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 3bsa_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YH 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.567 174.600 -0.055 0.000 1.055 1 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 1 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 2 M N 3.153 122.712 119.600 -0.069 0.000 2.188 2 M HA 0.252 4.732 4.480 0.000 0.000 0.354 2 M C 1.914 178.093 176.300 -0.201 0.000 1.342 2 M CA 0.024 55.266 55.300 -0.097 0.000 1.117 2 M CB 0.505 33.066 32.600 -0.065 0.000 1.670 2 M HN 1.067 nan 8.290 nan 0.000 0.466 3 S N 3.418 118.931 115.700 -0.310 0.000 2.381 3 S HA -0.172 4.298 4.470 0.000 0.000 0.230 3 S C 0.241 174.400 174.600 -0.734 0.000 1.052 3 S CA 1.296 59.185 58.200 -0.518 0.000 1.068 3 S CB -0.361 62.470 63.200 -0.616 0.000 0.918 3 S HN 0.657 nan 8.310 nan 0.000 0.448 4 Y N -0.073 120.023 120.300 -0.341 0.000 2.553 4 Y HA 0.596 5.146 4.550 0.000 0.000 0.347 4 Y C -0.002 175.545 175.900 -0.589 0.000 1.019 4 Y CA -0.986 56.767 58.100 -0.579 0.000 1.032 4 Y CB 2.135 40.022 38.460 -0.956 0.000 1.284 4 Y HN -0.111 nan 8.280 nan 0.000 0.466 5 T N 1.601 115.882 114.554 -0.454 0.000 2.856 5 T HA 0.459 4.809 4.350 0.000 0.000 0.283 5 T C -1.182 173.253 174.700 -0.442 0.000 1.008 5 T CA -0.768 61.137 62.100 -0.326 0.000 0.997 5 T CB 0.681 69.482 68.868 -0.112 0.000 0.992 5 T HN 0.497 nan 8.240 nan 0.000 0.454 6 W N 0.416 121.771 121.300 0.091 0.000 2.820 6 W HA 0.481 5.141 4.660 0.000 0.000 0.350 6 W C 1.210 177.758 176.519 0.047 0.000 1.116 6 W CA -0.964 56.419 57.345 0.063 0.000 1.146 6 W CB 1.267 30.747 29.460 0.033 0.000 1.433 6 W HN 0.718 nan 8.180 nan 0.000 0.561 7 T N -3.351 111.396 114.554 0.322 0.000 2.975 7 T HA 0.376 4.726 4.350 0.000 0.000 0.257 7 T C 1.256 176.035 174.700 0.131 0.000 1.003 7 T CA 0.579 62.785 62.100 0.177 0.000 0.932 7 T CB 0.340 69.290 68.868 0.137 0.000 1.087 7 T HN 1.268 nan 8.240 nan 0.000 0.512 8 G N 1.591 110.469 108.800 0.130 0.000 2.232 8 G HA2 -0.011 3.949 3.960 0.000 0.000 0.226 8 G HA3 -0.011 3.949 3.960 0.000 0.000 0.226 8 G C 0.423 175.337 174.900 0.023 0.000 0.996 8 G CA -0.175 44.957 45.100 0.053 0.000 0.626 8 G HN 1.215 nan 8.290 nan 0.000 0.509 9 A N 0.978 123.826 122.820 0.046 0.000 2.511 9 A HA 0.605 4.925 4.320 0.000 0.000 0.242 9 A C 0.763 178.341 177.584 -0.010 0.000 1.069 9 A CA 0.272 52.324 52.037 0.026 0.000 0.763 9 A CB 0.170 19.198 19.000 0.046 0.000 1.001 9 A HN 0.877 nan 8.150 nan 0.000 0.498 10 L N 2.421 123.629 121.223 -0.026 0.000 2.395 10 L HA 0.271 4.611 4.340 0.000 0.000 0.269 10 L C 0.152 176.992 176.870 -0.051 0.000 1.133 10 L CA -0.337 54.468 54.840 -0.057 0.000 0.812 10 L CB 0.846 42.877 42.059 -0.046 0.000 1.125 10 L HN 0.562 nan 8.230 nan 0.000 0.452 11 I N 2.063 122.582 120.570 -0.084 0.000 2.436 11 I HA 0.053 4.223 4.170 0.000 0.000 0.289 11 I C 0.537 176.635 176.117 -0.031 0.000 1.083 11 I CA -0.020 61.245 61.300 -0.058 0.000 1.372 11 I CB 0.553 38.498 38.000 -0.092 0.000 1.408 11 I HN 0.640 nan 8.210 nan 0.000 0.516 12 T N 5.157 119.705 114.554 -0.010 0.000 2.902 12 T HA 0.533 4.883 4.350 0.000 0.000 0.283 12 T C -2.323 172.385 174.700 0.013 0.000 1.009 12 T CA -2.004 60.096 62.100 -0.001 0.000 1.051 12 T CB 1.678 70.546 68.868 0.001 0.000 0.999 12 T HN 0.289 nan 8.240 nan 0.000 0.474 13 P HA 0.241 nan 4.420 nan 0.000 0.274 13 P C 0.276 177.594 177.300 0.031 0.000 1.246 13 P CA -0.656 62.462 63.100 0.029 0.000 0.795 13 P CB 1.010 32.728 31.700 0.029 0.000 1.006 14 C N 0.673 119.996 119.300 0.038 0.000 2.742 14 C HA 0.442 4.902 4.460 0.000 0.000 0.284 14 C C 2.073 177.080 174.990 0.029 0.000 1.481 14 C CA 1.235 60.274 59.018 0.035 0.000 1.809 14 C CB -0.784 26.983 27.740 0.046 0.000 1.991 14 C HN 0.671 nan 8.230 nan 0.000 0.660 15 A N 1.313 124.152 122.820 0.032 0.000 3.656 15 A HA 0.708 5.028 4.320 0.000 0.000 0.151 15 A C 0.465 178.070 177.584 0.035 0.000 1.657 15 A CA 0.755 52.811 52.037 0.031 0.000 1.148 15 A CB -1.076 17.944 19.000 0.033 0.000 1.569 15 A HN 1.206 nan 8.150 nan 0.000 0.709 16 A N -1.032 121.814 122.820 0.044 0.000 2.401 16 A HA 0.636 4.956 4.320 0.000 0.000 0.310 16 A C -0.978 176.647 177.584 0.069 0.000 1.075 16 A CA -0.479 51.588 52.037 0.050 0.000 0.746 16 A CB 0.913 19.941 19.000 0.046 0.000 1.277 16 A HN 0.584 nan 8.150 nan 0.000 0.425 17 E N 1.319 121.564 120.200 0.074 0.000 2.151 17 E HA 0.347 4.697 4.350 0.000 0.000 0.275 17 E C -0.921 175.757 176.600 0.130 0.000 0.936 17 E CA -0.387 56.072 56.400 0.097 0.000 0.777 17 E CB 1.774 31.521 29.700 0.079 0.000 1.108 17 E HN 0.661 nan 8.360 nan 0.000 0.401 18 E N 1.115 121.433 120.200 0.197 0.000 2.266 18 E HA 0.155 4.505 4.350 0.000 0.000 0.277 18 E C 0.140 176.945 176.600 0.342 0.000 1.018 18 E CA -0.128 56.429 56.400 0.260 0.000 0.840 18 E CB 1.444 31.331 29.700 0.312 0.000 1.082 18 E HN 0.550 nan 8.360 nan 0.000 0.395 19 S N 2.069 117.950 115.700 0.302 0.000 2.599 19 S HA 0.140 4.610 4.470 0.000 0.000 0.236 19 S C 0.613 175.453 174.600 0.401 0.000 1.077 19 S CA -0.231 58.159 58.200 0.316 0.000 0.906 19 S CB 0.445 63.773 63.200 0.213 0.000 0.804 19 S HN 0.165 nan 8.310 nan 0.000 0.497 20 K N 1.836 122.411 120.400 0.291 0.000 2.144 20 K HA 0.387 4.707 4.320 0.000 0.000 0.270 20 K C -0.594 176.085 176.600 0.131 0.000 1.005 20 K CA -0.864 55.559 56.287 0.227 0.000 0.932 20 K CB 1.230 33.801 32.500 0.119 0.000 1.021 20 K HN 0.268 nan 8.250 nan 0.000 0.462 21 L N 5.813 127.106 121.223 0.116 0.000 2.597 21 L HA 0.060 4.400 4.340 0.000 0.000 0.271 21 L C -2.009 174.663 176.870 -0.331 0.000 1.157 21 L CA -0.687 54.072 54.840 -0.136 0.000 0.928 21 L CB -0.163 41.928 42.059 0.052 0.000 1.216 21 L HN 0.380 nan 8.230 nan 0.000 0.481 22 P HA 0.179 nan 4.420 nan 0.000 0.271 22 P C -0.950 176.124 177.300 -0.377 0.000 1.216 22 P CA -0.126 62.701 63.100 -0.455 0.000 0.776 22 P CB 0.943 32.300 31.700 -0.573 0.000 0.881 23 I N 3.131 123.530 120.570 -0.283 0.000 2.509 23 I HA 0.314 4.484 4.170 0.000 0.000 0.293 23 I C 0.602 176.606 176.117 -0.188 0.000 1.020 23 I CA -0.584 60.550 61.300 -0.277 0.000 1.088 23 I CB 1.679 39.496 38.000 -0.304 0.000 1.267 23 I HN 0.493 nan 8.210 nan 0.000 0.430 24 N N 4.083 122.688 118.700 -0.158 0.000 3.201 24 N HA 0.462 5.202 4.740 0.000 0.000 0.344 24 N C 0.291 175.755 175.510 -0.078 0.000 1.465 24 N CA -0.504 52.482 53.050 -0.107 0.000 0.731 24 N CB 0.625 39.051 38.487 -0.102 0.000 1.677 24 N HN 0.409 nan 8.380 nan 0.000 0.631 25 A N -0.788 121.999 122.820 -0.056 0.000 2.206 25 A HA 0.208 4.528 4.320 0.000 0.000 0.211 25 A C 1.576 179.142 177.584 -0.029 0.000 1.158 25 A CA 0.543 52.557 52.037 -0.038 0.000 0.761 25 A CB -0.915 18.066 19.000 -0.032 0.000 0.801 25 A HN 0.537 nan 8.150 nan 0.000 0.473 26 L N -1.599 119.604 121.223 -0.032 0.000 2.513 26 L HA 0.042 4.382 4.340 0.000 0.000 0.222 26 L C 2.443 179.332 176.870 0.031 0.000 1.096 26 L CA 0.429 55.268 54.840 -0.001 0.000 0.857 26 L CB -0.245 41.798 42.059 -0.026 0.000 1.026 26 L HN 0.199 nan 8.230 nan 0.000 0.469 27 S N 0.898 116.590 115.700 -0.012 0.000 2.368 27 S HA -0.187 4.284 4.470 0.000 0.000 0.226 27 S C 1.703 176.333 174.600 0.050 0.000 1.044 27 S CA 1.780 59.971 58.200 -0.015 0.000 1.062 27 S CB -0.302 62.818 63.200 -0.133 0.000 0.931 27 S HN 0.478 nan 8.310 nan 0.000 0.440 28 N N 1.307 120.046 118.700 0.065 0.000 2.453 28 N HA -0.031 4.709 4.740 0.000 0.000 0.183 28 N C 1.744 177.258 175.510 0.006 0.000 1.041 28 N CA 1.116 54.217 53.050 0.085 0.000 0.900 28 N CB -0.422 38.105 38.487 0.066 0.000 0.961 28 N HN 0.584 nan 8.380 nan 0.000 0.443 29 S N -0.654 115.040 115.700 -0.009 0.000 2.522 29 S HA 0.034 4.504 4.470 0.000 0.000 0.227 29 S C 1.685 176.236 174.600 -0.082 0.000 0.986 29 S CA 0.169 58.328 58.200 -0.069 0.000 0.929 29 S CB 0.025 63.204 63.200 -0.035 0.000 0.769 29 S HN 0.210 nan 8.310 nan 0.000 0.529 30 L N -0.278 120.925 121.223 -0.032 0.000 2.435 30 L HA 0.618 4.959 4.340 0.000 0.000 0.195 30 L C -0.037 176.883 176.870 0.082 0.000 1.072 30 L CA 0.557 55.400 54.840 0.004 0.000 0.833 30 L CB 0.425 42.283 42.059 -0.335 0.000 1.081 30 L HN 0.448 nan 8.230 nan 0.000 0.485 31 L N -0.759 120.502 121.223 0.062 0.000 2.470 31 L HA 0.426 4.766 4.340 0.000 0.000 0.268 31 L C 0.373 177.287 176.870 0.073 0.000 0.964 31 L CA -0.371 54.514 54.840 0.075 0.000 0.839 31 L CB 1.663 43.795 42.059 0.122 0.000 1.276 31 L HN 0.040 nan 8.230 nan 0.000 0.403 32 R N 1.130 121.543 120.500 -0.145 0.000 2.146 32 R HA 0.162 4.502 4.340 0.000 0.000 0.206 32 R C -0.033 175.903 176.300 -0.607 0.000 1.049 32 R CA 0.194 56.059 56.100 -0.391 0.000 1.029 32 R CB 0.161 30.219 30.300 -0.404 0.000 0.949 32 R HN 0.649 nan 8.270 nan 0.000 0.471 33 H N 0.820 119.779 119.070 -0.185 0.000 3.045 33 H HA 0.067 4.623 4.556 0.000 0.000 0.254 33 H C 0.396 175.711 175.328 -0.022 0.000 1.747 33 H CA -0.194 55.776 56.048 -0.130 0.000 1.444 33 H CB -0.076 29.668 29.762 -0.030 0.000 1.778 33 H HN 0.334 nan 8.280 nan 0.000 0.544 34 H N 0.722 119.876 119.070 0.141 0.000 2.491 34 H HA -0.155 4.401 4.556 0.000 0.000 0.290 34 H C 1.910 177.318 175.328 0.133 0.000 1.050 34 H CA 0.717 56.831 56.048 0.111 0.000 1.309 34 H CB 0.359 30.160 29.762 0.065 0.000 1.392 34 H HN 0.681 nan 8.280 nan 0.000 0.554 35 N N 1.659 120.488 118.700 0.214 0.000 2.166 35 N HA -0.173 4.567 4.740 0.000 0.000 0.186 35 N C 1.497 177.113 175.510 0.176 0.000 1.019 35 N CA 1.319 54.466 53.050 0.163 0.000 0.856 35 N CB -0.315 38.230 38.487 0.097 0.000 0.993 35 N HN 0.462 nan 8.380 nan 0.000 0.426 36 M N 0.547 120.259 119.600 0.186 0.000 2.557 36 M HA 0.107 4.587 4.480 0.000 0.000 0.259 36 M C 0.156 176.633 176.300 0.294 0.000 1.086 36 M CA 0.410 55.829 55.300 0.199 0.000 1.096 36 M CB 0.161 32.860 32.600 0.165 0.000 1.424 36 M HN -0.149 nan 8.290 nan 0.000 0.488 37 V N 1.509 121.609 119.914 0.309 0.000 2.398 37 V HA 0.374 4.494 4.120 0.000 0.000 0.286 37 V C -0.796 175.553 176.094 0.425 0.000 1.026 37 V CA -0.802 61.695 62.300 0.328 0.000 0.868 37 V CB 0.834 32.825 31.823 0.279 0.000 0.982 37 V HN 0.324 nan 8.190 nan 0.000 0.443 38 Y N 2.812 123.257 120.300 0.242 0.000 2.615 38 Y HA 0.939 5.490 4.550 0.000 0.000 0.341 38 Y C -0.379 175.606 175.900 0.142 0.000 1.089 38 Y CA -1.586 56.661 58.100 0.246 0.000 1.049 38 Y CB 1.546 40.114 38.460 0.180 0.000 1.296 38 Y HN 0.679 nan 8.280 nan 0.000 0.470 39 A N 1.131 123.991 122.820 0.066 0.000 2.355 39 A HA 0.697 5.017 4.320 0.000 0.000 0.324 39 A C -0.167 177.473 177.584 0.094 0.000 1.117 39 A CA -0.405 51.487 52.037 -0.241 0.000 0.785 39 A CB 0.513 19.154 19.000 -0.599 0.000 1.254 39 A HN 1.080 nan 8.150 nan 0.000 0.453 40 T N -0.073 114.524 114.554 0.071 0.000 2.918 40 T HA 0.551 4.901 4.350 0.000 0.000 0.302 40 T C 0.428 175.180 174.700 0.086 0.000 1.045 40 T CA 0.388 62.589 62.100 0.169 0.000 1.114 40 T CB 0.750 69.739 68.868 0.203 0.000 0.965 40 T HN 1.413 nan 8.240 nan 0.000 0.540 41 T N -1.862 112.750 114.554 0.096 0.000 2.742 41 T HA 0.487 4.837 4.350 0.000 0.000 0.282 41 T C 1.386 176.116 174.700 0.049 0.000 1.025 41 T CA -0.212 61.929 62.100 0.067 0.000 1.020 41 T CB 1.116 70.030 68.868 0.077 0.000 1.317 41 T HN 0.683 nan 8.240 nan 0.000 0.538 42 S N -0.282 115.438 115.700 0.034 0.000 2.474 42 S HA -0.069 4.401 4.470 0.000 0.000 0.235 42 S C 1.927 176.526 174.600 -0.002 0.000 0.997 42 S CA 0.578 58.785 58.200 0.011 0.000 0.949 42 S CB -0.643 62.561 63.200 0.007 0.000 0.766 42 S HN 0.744 nan 8.310 nan 0.000 0.517 43 R N 2.766 123.274 120.500 0.014 0.000 2.127 43 R HA -0.068 4.272 4.340 0.000 0.000 0.238 43 R C 1.979 178.275 176.300 -0.007 0.000 1.134 43 R CA 1.869 57.973 56.100 0.006 0.000 0.975 43 R CB -0.716 29.597 30.300 0.023 0.000 0.865 43 R HN 0.610 nan 8.270 nan 0.000 0.447 44 S N -1.723 113.977 115.700 0.001 0.000 2.557 44 S HA 0.323 4.793 4.470 0.000 0.000 0.223 44 S C 1.697 176.276 174.600 -0.034 0.000 0.969 44 S CA 0.007 58.201 58.200 -0.010 0.000 0.927 44 S CB 0.732 63.941 63.200 0.014 0.000 0.806 44 S HN 0.329 nan 8.310 nan 0.000 0.489 45 A N 2.146 124.936 122.820 -0.050 0.000 1.978 45 A HA 0.166 4.486 4.320 0.000 0.000 0.220 45 A C 2.259 179.747 177.584 -0.160 0.000 1.170 45 A CA 1.531 53.513 52.037 -0.092 0.000 0.636 45 A CB -1.642 17.298 19.000 -0.101 0.000 0.810 45 A HN 0.647 nan 8.150 nan 0.000 0.448 46 G N 0.030 108.735 108.800 -0.157 0.000 2.442 46 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 46 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 46 G C 1.509 176.325 174.900 -0.141 0.000 1.141 46 G CA 1.128 46.115 45.100 -0.188 0.000 0.763 46 G HN 0.477 nan 8.290 nan 0.000 0.554 47 L N -0.389 120.782 121.223 -0.085 0.000 2.056 47 L HA -0.002 4.338 4.340 0.000 0.000 0.207 47 L C 2.877 179.725 176.870 -0.037 0.000 1.078 47 L CA 1.245 56.055 54.840 -0.049 0.000 0.749 47 L CB -0.406 41.635 42.059 -0.030 0.000 0.901 47 L HN 0.141 nan 8.230 nan 0.000 0.433 48 R N 0.620 121.091 120.500 -0.049 0.000 2.081 48 R HA -0.160 4.180 4.340 0.000 0.000 0.235 48 R C 2.251 178.531 176.300 -0.033 0.000 1.131 48 R CA 1.551 57.638 56.100 -0.022 0.000 0.960 48 R CB -0.453 29.834 30.300 -0.022 0.000 0.856 48 R HN 0.349 nan 8.270 nan 0.000 0.436 49 Q N 0.165 119.873 119.800 -0.153 0.000 2.062 49 Q HA -0.246 4.094 4.340 0.000 0.000 0.209 49 Q C 2.023 178.035 176.000 0.021 0.000 0.996 49 Q CA 2.549 58.217 55.803 -0.224 0.000 0.859 49 Q CB -0.172 28.166 28.738 -0.667 0.000 0.920 49 Q HN 0.346 nan 8.270 nan 0.000 0.415 50 K N 0.595 120.997 120.400 0.004 0.000 2.063 50 K HA -0.171 4.149 4.320 0.000 0.000 0.208 50 K C 2.063 178.757 176.600 0.157 0.000 1.048 50 K CA 1.305 57.648 56.287 0.093 0.000 0.928 50 K CB -0.078 32.450 32.500 0.047 0.000 0.713 50 K HN 0.041 nan 8.250 nan 0.000 0.442 51 K N 0.541 121.017 120.400 0.127 0.000 2.020 51 K HA -0.160 4.161 4.320 0.000 0.000 0.212 51 K C 2.042 178.831 176.600 0.316 0.000 1.050 51 K CA 1.897 58.291 56.287 0.178 0.000 0.929 51 K CB -0.184 32.390 32.500 0.123 0.000 0.714 51 K HN 0.156 nan 8.250 nan 0.000 0.443 52 V N -1.797 118.282 119.914 0.274 0.000 3.306 52 V HA 0.012 4.133 4.120 0.000 0.000 0.264 52 V C 0.492 176.710 176.094 0.206 0.000 1.149 52 V CA 0.623 63.107 62.300 0.306 0.000 1.143 52 V CB -0.133 31.836 31.823 0.243 0.000 0.767 52 V HN 0.019 nan 8.190 nan 0.000 0.476 53 T N 4.495 119.231 114.554 0.304 0.000 2.747 53 T HA 0.654 5.004 4.350 0.000 0.000 0.301 53 T C -0.709 174.145 174.700 0.257 0.000 0.952 53 T CA 0.044 62.297 62.100 0.255 0.000 0.983 53 T CB -0.304 68.818 68.868 0.423 0.000 0.930 53 T HN 0.646 nan 8.240 nan 0.000 0.494 54 F N -0.051 119.988 119.950 0.148 0.000 2.713 54 F HA 0.618 5.145 4.527 -0.000 0.000 0.311 54 F C -1.073 174.754 175.800 0.045 0.000 1.141 54 F CA -1.711 56.340 58.000 0.086 0.000 0.939 54 F CB 0.879 39.923 39.000 0.075 0.000 1.325 54 F HN 0.168 nan 8.300 nan 0.000 0.453 55 D N 1.247 121.825 120.400 0.297 0.000 2.312 55 D HA 0.394 5.034 4.640 0.000 0.000 0.252 55 D C -0.781 175.658 176.300 0.233 0.000 1.150 55 D CA 0.036 54.136 54.000 0.165 0.000 0.870 55 D CB 0.824 41.690 40.800 0.109 0.000 1.153 55 D HN 0.553 nan 8.370 nan 0.000 0.457 56 R N 2.660 123.240 120.500 0.134 0.000 2.407 56 R HA 0.676 5.017 4.340 0.000 0.000 0.303 56 R C -0.747 175.585 176.300 0.054 0.000 0.981 56 R CA -0.492 55.683 56.100 0.125 0.000 0.905 56 R CB 1.110 31.454 30.300 0.074 0.000 1.099 56 R HN 0.420 nan 8.270 nan 0.000 0.459 57 L N 1.413 122.662 121.223 0.043 0.000 2.354 57 L HA 0.569 4.909 4.340 0.000 0.000 0.264 57 L C -0.623 176.247 176.870 -0.000 0.000 1.008 57 L CA -0.706 54.141 54.840 0.012 0.000 0.819 57 L CB 2.320 44.384 42.059 0.008 0.000 1.339 57 L HN 0.461 nan 8.230 nan 0.000 0.420 58 Q N 1.110 120.899 119.800 -0.018 0.000 2.309 58 Q HA 0.678 5.019 4.340 0.000 0.000 0.273 58 Q C -2.008 173.966 176.000 -0.043 0.000 1.040 58 Q CA -0.534 55.251 55.803 -0.030 0.000 0.834 58 Q CB 3.191 31.898 28.738 -0.052 0.000 1.345 58 Q HN 0.418 nan 8.270 nan 0.000 0.414 59 V N 4.865 124.760 119.914 -0.032 0.000 2.525 59 V HA 0.487 4.607 4.120 0.000 0.000 0.299 59 V C -0.904 175.187 176.094 -0.006 0.000 1.034 59 V CA -0.554 61.727 62.300 -0.032 0.000 0.863 59 V CB 1.654 33.456 31.823 -0.036 0.000 0.999 59 V HN 0.673 nan 8.190 nan 0.000 0.423 60 L N 5.515 126.707 121.223 -0.053 0.000 2.333 60 L HA 0.675 5.015 4.340 0.000 0.000 0.280 60 L C -0.527 176.367 176.870 0.039 0.000 1.004 60 L CA -0.592 54.191 54.840 -0.094 0.000 0.820 60 L CB 1.928 43.763 42.059 -0.373 0.000 1.247 60 L HN 0.704 nan 8.230 nan 0.000 0.416 61 D N 0.212 120.711 120.400 0.164 0.000 2.592 61 D HA 0.188 4.828 4.640 0.000 0.000 0.259 61 D C 0.139 176.516 176.300 0.129 0.000 1.144 61 D CA -0.644 53.431 54.000 0.125 0.000 1.080 61 D CB 0.984 41.862 40.800 0.130 0.000 1.225 61 D HN 0.397 nan 8.370 nan 0.000 0.619 62 D N -1.190 119.217 120.400 0.012 0.000 2.144 62 D HA -0.167 4.473 4.640 0.000 0.000 0.199 62 D C 1.700 178.007 176.300 0.011 0.000 0.984 62 D CA 1.199 55.183 54.000 -0.027 0.000 0.834 62 D CB -0.094 40.638 40.800 -0.114 0.000 0.955 62 D HN 0.393 nan 8.370 nan 0.000 0.465 63 H N -0.865 118.278 119.070 0.121 0.000 2.387 63 H HA -0.167 4.390 4.556 0.000 0.000 0.299 63 H C 1.856 177.240 175.328 0.093 0.000 1.099 63 H CA 1.145 57.261 56.048 0.112 0.000 1.315 63 H CB -0.588 29.266 29.762 0.154 0.000 1.380 63 H HN 0.359 nan 8.280 nan 0.000 0.513 64 Y N 1.747 122.110 120.300 0.106 0.000 2.163 64 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 64 Y C 2.641 178.507 175.900 -0.056 0.000 1.136 64 Y CA 1.412 59.457 58.100 -0.090 0.000 1.147 64 Y CB -0.046 38.282 38.460 -0.219 0.000 0.987 64 Y HN -0.078 nan 8.280 nan 0.000 0.509 65 R N 0.085 120.629 120.500 0.073 0.000 2.115 65 R HA -0.128 4.212 4.340 0.000 0.000 0.230 65 R C 1.744 178.014 176.300 -0.050 0.000 1.111 65 R CA 1.312 57.404 56.100 -0.013 0.000 0.976 65 R CB -0.267 30.074 30.300 0.068 0.000 0.870 65 R HN 0.396 nan 8.270 nan 0.000 0.445 66 D N 0.197 120.595 120.400 -0.004 0.000 2.084 66 D HA -0.132 4.508 4.640 0.000 0.000 0.194 66 D C 1.952 178.241 176.300 -0.019 0.000 0.990 66 D CA 1.177 55.182 54.000 0.007 0.000 0.826 66 D CB -0.223 40.613 40.800 0.061 0.000 0.971 66 D HN -0.020 nan 8.370 nan 0.000 0.453 67 V N 1.122 121.011 119.914 -0.041 0.000 2.407 67 V HA -0.205 3.915 4.120 0.000 0.000 0.248 67 V C 2.450 178.487 176.094 -0.094 0.000 1.055 67 V CA 1.007 63.273 62.300 -0.055 0.000 1.049 67 V CB -0.437 31.340 31.823 -0.078 0.000 0.662 67 V HN 0.133 nan 8.190 nan 0.000 0.455 68 L N 0.360 121.465 121.223 -0.198 0.000 2.046 68 L HA -0.150 4.190 4.340 0.000 0.000 0.208 68 L C 2.380 179.183 176.870 -0.113 0.000 1.077 68 L CA 2.078 56.792 54.840 -0.211 0.000 0.747 68 L CB -0.800 41.062 42.059 -0.329 0.000 0.896 68 L HN 0.203 nan 8.230 nan 0.000 0.432 69 K N -0.586 119.765 120.400 -0.081 0.000 2.103 69 K HA -0.201 4.119 4.320 0.000 0.000 0.207 69 K C 1.973 178.553 176.600 -0.033 0.000 1.048 69 K CA 1.782 58.041 56.287 -0.047 0.000 0.930 69 K CB -0.054 32.429 32.500 -0.029 0.000 0.716 69 K HN 0.510 nan 8.250 nan 0.000 0.444 70 E N 0.099 120.285 120.200 -0.024 0.000 2.051 70 E HA -0.197 4.153 4.350 0.000 0.000 0.192 70 E C 2.077 178.668 176.600 -0.015 0.000 0.991 70 E CA 1.515 57.911 56.400 -0.006 0.000 0.799 70 E CB -0.076 29.635 29.700 0.018 0.000 0.748 70 E HN 0.347 nan 8.360 nan 0.000 0.449 71 M N 0.609 120.195 119.600 -0.024 0.000 2.117 71 M HA -0.175 4.306 4.480 0.000 0.000 0.262 71 M C 2.171 178.432 176.300 -0.064 0.000 1.065 71 M CA 1.458 56.729 55.300 -0.048 0.000 1.114 71 M CB -0.183 32.381 32.600 -0.059 0.000 1.361 71 M HN -0.057 nan 8.290 nan 0.000 0.408 72 K N 0.388 120.751 120.400 -0.061 0.000 2.057 72 K HA -0.073 4.247 4.320 0.000 0.000 0.207 72 K C 2.153 178.731 176.600 -0.037 0.000 1.049 72 K CA 1.394 57.650 56.287 -0.053 0.000 0.931 72 K CB -0.262 32.206 32.500 -0.052 0.000 0.714 72 K HN 0.300 nan 8.250 nan 0.000 0.440 73 A N 1.754 124.556 122.820 -0.030 0.000 1.933 73 A HA -0.202 4.119 4.320 0.000 0.000 0.218 73 A C 1.917 179.488 177.584 -0.023 0.000 1.175 73 A CA 1.522 53.547 52.037 -0.021 0.000 0.628 73 A CB -0.256 18.736 19.000 -0.014 0.000 0.814 73 A HN 0.177 nan 8.150 nan 0.000 0.444 74 K N -0.544 119.838 120.400 -0.030 0.000 2.025 74 K HA -0.011 4.309 4.320 0.000 0.000 0.207 74 K C 2.297 178.870 176.600 -0.044 0.000 1.049 74 K CA 1.005 57.269 56.287 -0.038 0.000 0.933 74 K CB -0.315 32.154 32.500 -0.051 0.000 0.714 74 K HN 0.419 nan 8.250 nan 0.000 0.438 75 A N 1.346 124.136 122.820 -0.050 0.000 2.024 75 A HA -0.188 4.132 4.320 0.000 0.000 0.220 75 A C 2.053 179.624 177.584 -0.021 0.000 1.164 75 A CA 2.146 54.159 52.037 -0.040 0.000 0.643 75 A CB -0.662 18.313 19.000 -0.041 0.000 0.806 75 A HN 0.420 nan 8.150 nan 0.000 0.451 76 S N -0.367 115.321 115.700 -0.019 0.000 2.507 76 S HA -0.101 4.369 4.470 0.000 0.000 0.235 76 S C 1.620 176.215 174.600 -0.009 0.000 0.988 76 S CA 1.680 59.874 58.200 -0.010 0.000 0.944 76 S CB -0.945 62.249 63.200 -0.010 0.000 0.762 76 S HN 0.809 nan 8.310 nan 0.000 0.526 77 T N -0.866 113.679 114.554 -0.014 0.000 3.086 77 T HA 0.335 4.685 4.350 0.000 0.000 0.250 77 T C 0.387 175.079 174.700 -0.014 0.000 1.074 77 T CA -0.193 61.899 62.100 -0.013 0.000 0.988 77 T CB -0.307 68.552 68.868 -0.016 0.000 0.988 77 T HN 0.154 nan 8.240 nan 0.000 0.530 78 V N 2.031 121.936 119.914 -0.016 0.000 2.583 78 V HA 0.412 4.532 4.120 0.000 0.000 0.287 78 V C 0.085 176.176 176.094 -0.005 0.000 1.051 78 V CA -0.695 61.595 62.300 -0.017 0.000 1.010 78 V CB 1.093 32.902 31.823 -0.024 0.000 0.988 78 V HN 0.428 nan 8.190 nan 0.000 0.478 79 K N 3.462 123.859 120.400 -0.005 0.000 2.463 79 K HA 0.762 5.082 4.320 0.000 0.000 0.255 79 K C -0.832 175.771 176.600 0.005 0.000 0.942 79 K CA -0.437 55.852 56.287 0.004 0.000 0.814 79 K CB 1.673 34.176 32.500 0.005 0.000 1.122 79 K HN 0.842 nan 8.250 nan 0.000 0.425 80 A N 3.996 126.823 122.820 0.012 0.000 2.374 80 A HA 0.510 4.830 4.320 0.000 0.000 0.317 80 A C -1.255 176.345 177.584 0.027 0.000 1.094 80 A CA -0.922 51.122 52.037 0.013 0.000 0.765 80 A CB 1.010 20.013 19.000 0.004 0.000 1.268 80 A HN 0.816 nan 8.150 nan 0.000 0.438 81 K N 2.649 123.068 120.400 0.033 0.000 2.138 81 K HA 0.636 4.956 4.320 0.000 0.000 0.263 81 K C -1.181 175.448 176.600 0.049 0.000 0.965 81 K CA -0.551 55.759 56.287 0.038 0.000 0.868 81 K CB 1.239 33.757 32.500 0.031 0.000 1.083 81 K HN 0.571 nan 8.250 nan 0.000 0.443 82 L N 3.216 124.466 121.223 0.045 0.000 2.455 82 L HA 0.050 4.390 4.340 0.000 0.000 0.272 82 L C 0.038 176.902 176.870 -0.011 0.000 1.174 82 L CA -0.605 54.255 54.840 0.034 0.000 0.869 82 L CB 0.232 42.313 42.059 0.037 0.000 1.130 82 L HN 0.536 nan 8.230 nan 0.000 0.474 83 L N 3.123 124.327 121.223 -0.032 0.000 2.395 83 L HA 0.194 4.534 4.340 0.000 0.000 0.269 83 L C 0.597 177.374 176.870 -0.154 0.000 1.133 83 L CA 0.482 55.279 54.840 -0.071 0.000 0.812 83 L CB 1.533 43.550 42.059 -0.069 0.000 1.125 83 L HN 0.735 nan 8.230 nan 0.000 0.452 84 S N 1.763 117.379 115.700 -0.140 0.000 2.614 84 S HA 0.212 4.682 4.470 0.000 0.000 0.265 84 S C 1.338 175.810 174.600 -0.213 0.000 1.303 84 S CA -0.649 57.450 58.200 -0.168 0.000 1.000 84 S CB 0.913 64.047 63.200 -0.111 0.000 0.935 84 S HN 0.358 nan 8.310 nan 0.000 0.551 85 V N 1.731 121.496 119.914 -0.249 0.000 2.282 85 V HA -0.205 3.915 4.120 0.000 0.000 0.249 85 V C 2.686 178.666 176.094 -0.190 0.000 1.057 85 V CA 2.523 64.657 62.300 -0.277 0.000 1.032 85 V CB -1.404 30.208 31.823 -0.352 0.000 0.645 85 V HN 0.880 nan 8.190 nan 0.000 0.447 86 E N 0.239 120.355 120.200 -0.141 0.000 2.070 86 E HA -0.240 4.110 4.350 0.000 0.000 0.197 86 E C 2.185 178.713 176.600 -0.121 0.000 1.004 86 E CA 1.816 58.149 56.400 -0.111 0.000 0.805 86 E CB -0.358 29.292 29.700 -0.083 0.000 0.744 86 E HN 0.721 nan 8.360 nan 0.000 0.451 87 E N 0.071 120.194 120.200 -0.129 0.000 2.077 87 E HA -0.137 4.213 4.350 0.000 0.000 0.193 87 E C 2.054 178.537 176.600 -0.195 0.000 0.989 87 E CA 0.955 57.267 56.400 -0.147 0.000 0.800 87 E CB -0.204 29.417 29.700 -0.132 0.000 0.746 87 E HN 0.282 nan 8.360 nan 0.000 0.452 88 A N 0.725 123.429 122.820 -0.192 0.000 1.940 88 A HA -0.215 4.105 4.320 0.000 0.000 0.219 88 A C 2.355 179.838 177.584 -0.169 0.000 1.176 88 A CA 1.252 53.172 52.037 -0.196 0.000 0.631 88 A CB -0.850 18.044 19.000 -0.176 0.000 0.814 88 A HN 0.374 nan 8.150 nan 0.000 0.446 89 C N -0.501 118.712 119.300 -0.145 0.000 2.450 89 C HA 0.013 4.473 4.460 0.000 0.000 0.279 89 C C 2.414 177.334 174.990 -0.117 0.000 1.335 89 C CA 0.969 59.918 59.018 -0.116 0.000 1.749 89 C CB -0.638 27.040 27.740 -0.104 0.000 1.963 89 C HN 0.473 nan 8.230 nan 0.000 0.501 90 K N 0.919 121.245 120.400 -0.124 0.000 2.486 90 K HA 0.149 4.469 4.320 0.000 0.000 0.194 90 K C 1.265 177.804 176.600 -0.101 0.000 1.033 90 K CA 0.666 56.893 56.287 -0.100 0.000 1.004 90 K CB -0.244 32.203 32.500 -0.088 0.000 0.798 90 K HN 0.534 nan 8.250 nan 0.000 0.495 91 L N 0.864 121.981 121.223 -0.176 0.000 2.607 91 L HA 0.065 4.405 4.340 0.000 0.000 0.228 91 L C 0.144 176.912 176.870 -0.170 0.000 1.123 91 L CA 0.073 54.772 54.840 -0.234 0.000 0.890 91 L CB 0.156 41.955 42.059 -0.433 0.000 1.103 91 L HN -0.131 nan 8.230 nan 0.000 0.468 92 T N 1.772 116.244 114.554 -0.136 0.000 2.743 92 T HA 0.261 4.611 4.350 0.000 0.000 0.293 92 T C -2.358 172.208 174.700 -0.223 0.000 0.945 92 T CA -1.280 60.734 62.100 -0.143 0.000 1.030 92 T CB 1.196 69.995 68.868 -0.115 0.000 0.912 92 T HN -0.157 nan 8.240 nan 0.000 0.483 93 P HA 0.105 nan 4.420 nan 0.000 0.265 93 P C -1.894 175.111 177.300 -0.492 0.000 1.193 93 P CA -1.238 61.608 63.100 -0.424 0.000 0.765 93 P CB 0.141 31.724 31.700 -0.195 0.000 0.823 94 P HA -0.164 nan 4.420 nan 0.000 0.220 94 P C 0.560 177.532 177.300 -0.546 0.000 1.144 94 P CA 1.679 64.378 63.100 -0.667 0.000 0.800 94 P CB -0.125 31.038 31.700 -0.897 0.000 0.772 95 H N -2.356 116.593 119.070 -0.202 0.000 2.486 95 H HA 0.279 4.835 4.556 0.000 0.000 0.284 95 H C 0.407 175.660 175.328 -0.125 0.000 1.103 95 H CA -0.260 55.707 56.048 -0.135 0.000 1.089 95 H CB 0.011 29.708 29.762 -0.109 0.000 1.603 95 H HN 0.038 nan 8.280 nan 0.000 0.557 96 S N 1.054 116.712 115.700 -0.071 0.000 2.576 96 S HA 0.396 4.866 4.470 0.000 0.000 0.276 96 S C 0.622 175.178 174.600 -0.073 0.000 1.339 96 S CA -0.562 57.585 58.200 -0.088 0.000 1.039 96 S CB 0.445 63.581 63.200 -0.106 0.000 0.902 96 S HN 0.503 nan 8.310 nan 0.000 0.516 97 A N 5.114 127.876 122.820 -0.097 0.000 2.566 97 A HA 0.184 4.504 4.320 0.000 0.000 0.245 97 A C 0.731 178.289 177.584 -0.044 0.000 1.056 97 A CA 0.002 52.002 52.037 -0.061 0.000 0.757 97 A CB -0.217 18.743 19.000 -0.066 0.000 0.979 97 A HN 0.860 nan 8.150 nan 0.000 0.508 98 K N 2.555 122.921 120.400 -0.056 0.000 2.230 98 K HA 0.250 4.570 4.320 0.000 0.000 0.253 98 K C 0.286 176.788 176.600 -0.164 0.000 1.008 98 K CA -0.024 56.192 56.287 -0.118 0.000 0.910 98 K CB 0.429 32.865 32.500 -0.106 0.000 0.994 98 K HN 0.447 nan 8.250 nan 0.000 0.495 99 S N 0.234 115.721 115.700 -0.355 0.000 2.585 99 S HA 0.057 4.528 4.470 0.000 0.000 0.273 99 S C 0.482 174.894 174.600 -0.314 0.000 1.339 99 S CA -0.494 57.471 58.200 -0.393 0.000 1.028 99 S CB 0.496 63.123 63.200 -0.954 0.000 0.906 99 S HN 0.614 nan 8.310 nan 0.000 0.528 100 K N 2.404 122.586 120.400 -0.364 0.000 2.525 100 K HA 0.063 4.384 4.320 0.000 0.000 0.192 100 K C 0.016 176.233 176.600 -0.639 0.000 1.029 100 K CA 0.891 56.860 56.287 -0.530 0.000 1.029 100 K CB -0.032 32.034 32.500 -0.722 0.000 0.814 100 K HN 0.505 nan 8.250 nan 0.000 0.503 101 F N 0.266 120.076 119.950 -0.234 0.000 2.684 101 F HA 0.302 4.829 4.527 0.000 0.000 0.298 101 F C 1.106 176.865 175.800 -0.069 0.000 1.120 101 F CA -0.507 57.378 58.000 -0.191 0.000 1.332 101 F CB 0.890 39.628 39.000 -0.436 0.000 0.986 101 F HN 0.137 nan 8.300 nan 0.000 0.524 102 G N 0.333 109.140 108.800 0.011 0.000 2.131 102 G HA2 -0.266 3.694 3.960 0.000 0.000 0.223 102 G HA3 -0.266 3.694 3.960 0.000 0.000 0.223 102 G C -0.302 174.701 174.900 0.171 0.000 0.990 102 G CA 0.038 45.186 45.100 0.081 0.000 0.671 102 G HN 0.522 nan 8.290 nan 0.000 0.521 103 Y N -1.989 118.304 120.300 -0.012 0.000 2.597 103 Y HA 0.789 5.339 4.550 0.000 0.000 0.340 103 Y C 0.407 176.302 175.900 -0.008 0.000 1.097 103 Y CA -1.036 57.059 58.100 -0.008 0.000 1.037 103 Y CB 0.795 39.253 38.460 -0.003 0.000 1.305 103 Y HN 0.578 nan 8.280 nan 0.000 0.463 104 G N -0.048 108.785 108.800 0.056 0.000 3.016 104 G HA2 0.525 4.485 3.960 0.000 0.000 0.270 104 G HA3 0.525 4.485 3.960 0.000 0.000 0.270 104 G C 0.186 175.105 174.900 0.032 0.000 1.352 104 G CA -0.799 44.286 45.100 -0.025 0.000 1.060 104 G HN 1.154 nan 8.290 nan 0.000 0.538 105 A N -0.731 122.075 122.820 -0.023 0.000 2.015 105 A HA 0.058 4.378 4.320 0.000 0.000 0.219 105 A C 2.088 179.637 177.584 -0.058 0.000 1.163 105 A CA 1.657 53.668 52.037 -0.043 0.000 0.646 105 A CB -0.242 18.701 19.000 -0.095 0.000 0.806 105 A HN 0.535 nan 8.150 nan 0.000 0.448 106 K N -0.419 119.950 120.400 -0.052 0.000 2.305 106 K HA -0.034 4.286 4.320 0.000 0.000 0.199 106 K C 0.843 177.426 176.600 -0.028 0.000 1.047 106 K CA 0.936 57.182 56.287 -0.067 0.000 0.976 106 K CB 0.073 32.531 32.500 -0.069 0.000 0.765 106 K HN 0.390 nan 8.250 nan 0.000 0.474 107 D N 0.251 120.664 120.400 0.022 0.000 2.194 107 D HA -0.098 4.542 4.640 0.000 0.000 0.204 107 D C 1.852 178.167 176.300 0.026 0.000 0.964 107 D CA 0.692 54.715 54.000 0.039 0.000 0.846 107 D CB -0.017 40.846 40.800 0.104 0.000 0.962 107 D HN -0.081 nan 8.370 nan 0.000 0.490 108 V N 1.578 121.528 119.914 0.060 0.000 2.237 108 V HA -0.256 3.864 4.120 0.000 0.000 0.245 108 V C 2.490 178.562 176.094 -0.038 0.000 1.046 108 V CA 1.703 64.019 62.300 0.027 0.000 1.007 108 V CB -0.353 31.506 31.823 0.061 0.000 0.638 108 V HN 0.129 nan 8.190 nan 0.000 0.445 109 R N 0.224 120.689 120.500 -0.059 0.000 2.120 109 R HA -0.131 4.209 4.340 0.000 0.000 0.234 109 R C 1.935 178.195 176.300 -0.066 0.000 1.123 109 R CA 1.445 57.496 56.100 -0.082 0.000 0.975 109 R CB -0.440 29.789 30.300 -0.119 0.000 0.866 109 R HN 0.478 nan 8.270 nan 0.000 0.446 110 N N 0.843 119.512 118.700 -0.053 0.000 2.515 110 N HA 0.011 4.751 4.740 0.000 0.000 0.185 110 N C 0.303 175.787 175.510 -0.044 0.000 1.109 110 N CA 0.450 53.474 53.050 -0.044 0.000 0.903 110 N CB 0.080 38.547 38.487 -0.033 0.000 0.969 110 N HN 0.145 nan 8.380 nan 0.000 0.450 111 L N 0.297 121.489 121.223 -0.052 0.000 3.717 111 L HA -0.236 4.104 4.340 0.000 0.000 0.414 111 L C 0.186 177.023 176.870 -0.055 0.000 1.228 111 L CA 0.036 54.841 54.840 -0.059 0.000 0.918 111 L CB -2.779 39.248 42.059 -0.054 0.000 1.865 111 L HN 0.117 nan 8.230 nan 0.000 0.922 112 S N -0.810 114.858 115.700 -0.053 0.000 2.568 112 S HA 0.283 4.753 4.470 0.000 0.000 0.282 112 S C 1.529 176.088 174.600 -0.068 0.000 1.338 112 S CA -0.059 58.112 58.200 -0.048 0.000 1.045 112 S CB 1.721 64.900 63.200 -0.034 0.000 0.873 112 S HN 0.533 nan 8.310 nan 0.000 0.516 113 S N 2.774 118.445 115.700 -0.048 0.000 2.370 113 S HA -0.222 4.248 4.470 0.000 0.000 0.226 113 S C 1.743 176.302 174.600 -0.068 0.000 1.033 113 S CA 1.224 59.397 58.200 -0.044 0.000 1.011 113 S CB -0.698 62.487 63.200 -0.025 0.000 0.852 113 S HN 0.848 nan 8.310 nan 0.000 0.457 114 K N 1.600 121.956 120.400 -0.074 0.000 2.032 114 K HA -0.092 4.228 4.320 0.000 0.000 0.209 114 K C 2.387 178.812 176.600 -0.291 0.000 1.048 114 K CA 1.343 57.570 56.287 -0.099 0.000 0.927 114 K CB -0.685 31.794 32.500 -0.036 0.000 0.712 114 K HN 0.480 nan 8.250 nan 0.000 0.441 115 A N 0.433 122.997 122.820 -0.427 0.000 1.877 115 A HA -0.113 4.207 4.320 0.000 0.000 0.216 115 A C 2.233 179.519 177.584 -0.496 0.000 1.186 115 A CA 1.652 53.171 52.037 -0.862 0.000 0.620 115 A CB -0.592 18.134 19.000 -0.456 0.000 0.822 115 A HN 0.190 nan 8.150 nan 0.000 0.443 116 V N 0.564 120.333 119.914 -0.242 0.000 2.548 116 V HA -0.230 3.890 4.120 0.000 0.000 0.249 116 V C 2.154 178.235 176.094 -0.021 0.000 1.055 116 V CA 1.997 64.212 62.300 -0.142 0.000 1.065 116 V CB -1.058 30.727 31.823 -0.063 0.000 0.681 116 V HN 0.621 nan 8.190 nan 0.000 0.462 117 N N -0.884 117.810 118.700 -0.011 0.000 2.084 117 N HA -0.233 4.507 4.740 0.000 0.000 0.190 117 N C 1.991 177.514 175.510 0.022 0.000 1.030 117 N CA 1.342 54.417 53.050 0.041 0.000 0.849 117 N CB -0.221 38.273 38.487 0.012 0.000 1.012 117 N HN 0.568 nan 8.380 nan 0.000 0.423 118 H N 1.455 120.445 119.070 -0.133 0.000 2.293 118 H HA -0.058 4.498 4.556 0.000 0.000 0.300 118 H C 2.188 177.473 175.328 -0.072 0.000 1.082 118 H CA 1.321 57.304 56.048 -0.108 0.000 1.308 118 H CB -0.111 29.594 29.762 -0.095 0.000 1.375 118 H HN 0.177 nan 8.280 nan 0.000 0.495 119 I N 0.339 120.856 120.570 -0.088 0.000 2.194 119 I HA -0.337 3.833 4.170 0.000 0.000 0.246 119 I C 2.319 178.352 176.117 -0.140 0.000 1.093 119 I CA 1.736 62.968 61.300 -0.114 0.000 1.355 119 I CB -0.429 37.471 38.000 -0.166 0.000 1.046 119 I HN 0.358 nan 8.210 nan 0.000 0.413 120 H N -0.490 118.539 119.070 -0.068 0.000 2.457 120 H HA -0.117 4.439 4.556 0.000 0.000 0.294 120 H C 2.454 177.786 175.328 0.007 0.000 1.064 120 H CA 1.507 57.544 56.048 -0.018 0.000 1.330 120 H CB 0.098 29.835 29.762 -0.042 0.000 1.395 120 H HN 0.380 nan 8.280 nan 0.000 0.541 121 S N -0.365 115.341 115.700 0.011 0.000 2.446 121 S HA -0.063 4.407 4.470 0.000 0.000 0.225 121 S C 2.128 176.651 174.600 -0.128 0.000 1.016 121 S CA 0.709 58.868 58.200 -0.068 0.000 0.943 121 S CB -0.384 62.736 63.200 -0.133 0.000 0.786 121 S HN 0.140 nan 8.310 nan 0.000 0.508 122 V N 0.867 120.661 119.914 -0.199 0.000 2.358 122 V HA -0.098 4.022 4.120 0.000 0.000 0.246 122 V C 2.229 178.327 176.094 0.007 0.000 1.047 122 V CA 1.680 63.894 62.300 -0.142 0.000 1.035 122 V CB -1.087 30.650 31.823 -0.142 0.000 0.658 122 V HN 0.691 nan 8.190 nan 0.000 0.452 123 W N 1.520 122.757 121.300 -0.105 0.000 2.333 123 W HA -0.278 4.382 4.660 0.000 0.000 0.316 123 W C 2.590 179.084 176.519 -0.042 0.000 1.215 123 W CA 2.436 59.747 57.345 -0.058 0.000 1.278 123 W CB -0.148 29.292 29.460 -0.034 0.000 1.154 123 W HN 0.234 nan 8.180 nan 0.000 0.486 124 K N 0.556 121.019 120.400 0.106 0.000 2.063 124 K HA -0.287 4.033 4.320 0.000 0.000 0.208 124 K C 1.772 178.317 176.600 -0.090 0.000 1.048 124 K CA 2.398 58.685 56.287 -0.000 0.000 0.928 124 K CB -0.657 31.872 32.500 0.048 0.000 0.713 124 K HN 0.015 nan 8.250 nan 0.000 0.442 125 D N 0.102 120.450 120.400 -0.086 0.000 2.117 125 D HA -0.157 4.483 4.640 0.000 0.000 0.197 125 D C 1.890 178.105 176.300 -0.141 0.000 0.987 125 D CA 1.108 55.048 54.000 -0.101 0.000 0.829 125 D CB 0.020 40.764 40.800 -0.094 0.000 0.961 125 D HN 0.223 nan 8.370 nan 0.000 0.460 126 L N -0.086 121.017 121.223 -0.200 0.000 2.079 126 L HA -0.170 4.170 4.340 0.000 0.000 0.210 126 L C 2.388 179.077 176.870 -0.301 0.000 1.081 126 L CA 0.717 55.393 54.840 -0.273 0.000 0.752 126 L CB -0.306 41.514 42.059 -0.398 0.000 0.896 126 L HN 0.261 nan 8.230 nan 0.000 0.433 127 L N -1.118 119.908 121.223 -0.328 0.000 2.179 127 L HA -0.116 4.225 4.340 0.000 0.000 0.208 127 L C 2.116 178.893 176.870 -0.155 0.000 1.096 127 L CA 0.968 55.648 54.840 -0.266 0.000 0.779 127 L CB -0.189 41.717 42.059 -0.254 0.000 0.922 127 L HN 0.255 nan 8.230 nan 0.000 0.443 128 E N -1.110 119.014 120.200 -0.127 0.000 2.415 128 E HA -0.046 4.304 4.350 0.000 0.000 0.197 128 E C -0.056 176.500 176.600 -0.074 0.000 1.007 128 E CA 0.045 56.395 56.400 -0.083 0.000 0.890 128 E CB 0.535 30.197 29.700 -0.063 0.000 0.891 128 E HN 0.140 nan 8.360 nan 0.000 0.496 129 D N 0.073 120.421 120.400 -0.087 0.000 2.620 129 D HA 0.048 4.688 4.640 0.000 0.000 0.252 129 D C -0.117 176.133 176.300 -0.083 0.000 1.207 129 D CA -0.386 53.572 54.000 -0.071 0.000 0.884 129 D CB 1.415 42.181 40.800 -0.058 0.000 1.262 129 D HN -0.071 nan 8.370 nan 0.000 0.552 130 T N 0.462 114.975 114.554 -0.070 0.000 3.215 130 T HA 0.231 4.581 4.350 0.000 0.000 0.271 130 T C 1.235 175.904 174.700 -0.051 0.000 1.012 130 T CA 0.376 62.433 62.100 -0.071 0.000 0.899 130 T CB -0.182 68.648 68.868 -0.065 0.000 1.089 130 T HN 0.221 nan 8.240 nan 0.000 0.552 131 V N -2.480 117.409 119.914 -0.042 0.000 3.058 131 V HA 0.346 4.467 4.120 0.000 0.000 0.233 131 V C 0.735 176.819 176.094 -0.016 0.000 1.255 131 V CA 0.025 62.310 62.300 -0.026 0.000 1.267 131 V CB -0.542 31.268 31.823 -0.020 0.000 1.049 131 V HN 0.280 nan 8.190 nan 0.000 0.486 132 T N 4.669 119.213 114.554 -0.018 0.000 2.867 132 T HA 0.325 4.675 4.350 0.000 0.000 0.297 132 T C -2.431 172.269 174.700 0.000 0.000 0.989 132 T CA -0.122 61.976 62.100 -0.002 0.000 1.159 132 T CB 0.600 69.467 68.868 -0.003 0.000 0.928 132 T HN 0.411 nan 8.240 nan 0.000 0.538 133 P HA 0.208 nan 4.420 nan 0.000 0.269 133 P C -0.222 177.079 177.300 0.002 0.000 1.209 133 P CA -0.270 62.842 63.100 0.020 0.000 0.776 133 P CB 0.402 32.153 31.700 0.084 0.000 0.876 134 I N 1.807 122.362 120.570 -0.025 0.000 2.440 134 I HA 0.152 4.322 4.170 0.000 0.000 0.294 134 I C 0.889 176.995 176.117 -0.018 0.000 0.995 134 I CA -0.402 60.891 61.300 -0.012 0.000 1.306 134 I CB 0.675 38.662 38.000 -0.022 0.000 1.407 134 I HN 0.316 nan 8.210 nan 0.000 0.501 135 D N 3.906 124.311 120.400 0.008 0.000 2.443 135 D HA 0.154 4.794 4.640 0.000 0.000 0.239 135 D C -0.300 175.974 176.300 -0.043 0.000 1.136 135 D CA 0.336 54.329 54.000 -0.012 0.000 0.879 135 D CB 0.745 41.553 40.800 0.014 0.000 1.195 135 D HN 0.618 nan 8.370 nan 0.000 0.443 136 T N -0.537 113.963 114.554 -0.090 0.000 2.916 136 T HA 0.596 4.946 4.350 0.000 0.000 0.292 136 T C -0.301 174.259 174.700 -0.235 0.000 1.055 136 T CA -0.975 61.032 62.100 -0.154 0.000 1.009 136 T CB 1.574 70.373 68.868 -0.114 0.000 1.118 136 T HN 0.201 nan 8.240 nan 0.000 0.497 137 T N 2.314 116.577 114.554 -0.485 0.000 2.799 137 T HA 0.541 4.891 4.350 0.000 0.000 0.286 137 T C -0.280 174.169 174.700 -0.420 0.000 0.973 137 T CA -0.556 61.234 62.100 -0.516 0.000 1.035 137 T CB 0.574 68.966 68.868 -0.794 0.000 0.932 137 T HN 0.707 nan 8.240 nan 0.000 0.469 138 I N 4.571 125.051 120.570 -0.150 0.000 2.354 138 I HA 0.467 4.638 4.170 0.000 0.000 0.292 138 I C -0.701 175.436 176.117 0.032 0.000 0.989 138 I CA -0.690 60.603 61.300 -0.010 0.000 1.188 138 I CB 0.509 38.554 38.000 0.076 0.000 1.342 138 I HN 0.418 nan 8.210 nan 0.000 0.457 139 M N 6.140 125.806 119.600 0.110 0.000 2.761 139 M HA 0.576 5.056 4.480 0.000 0.000 0.305 139 M C -0.562 175.793 176.300 0.093 0.000 1.235 139 M CA -0.740 54.632 55.300 0.119 0.000 0.850 139 M CB 1.768 34.494 32.600 0.210 0.000 1.744 139 M HN 0.571 nan 8.290 nan 0.000 0.480 140 A N 1.382 124.241 122.820 0.066 0.000 2.276 140 A HA 0.527 4.847 4.320 0.000 0.000 0.316 140 A C -0.317 177.303 177.584 0.060 0.000 1.229 140 A CA -0.684 51.386 52.037 0.054 0.000 0.851 140 A CB 0.352 19.369 19.000 0.030 0.000 1.165 140 A HN 0.726 nan 8.150 nan 0.000 0.513 141 K N 2.637 123.076 120.400 0.066 0.000 2.350 141 K HA 0.100 4.420 4.320 0.000 0.000 0.279 141 K C -0.600 176.014 176.600 0.022 0.000 1.027 141 K CA -0.219 56.096 56.287 0.046 0.000 0.969 141 K CB 0.515 33.050 32.500 0.058 0.000 0.954 141 K HN 0.625 nan 8.250 nan 0.000 0.474 142 N N 3.941 122.627 118.700 -0.023 0.000 2.469 142 N HA 0.096 4.836 4.740 0.000 0.000 0.239 142 N C -0.691 174.703 175.510 -0.193 0.000 1.053 142 N CA 0.126 53.123 53.050 -0.087 0.000 0.937 142 N CB 0.903 39.337 38.487 -0.087 0.000 1.163 142 N HN 0.523 nan 8.380 nan 0.000 0.509 143 E N 0.412 120.480 120.200 -0.221 0.000 2.312 143 E HA 0.463 4.813 4.350 0.000 0.000 0.267 143 E C -0.854 175.334 176.600 -0.686 0.000 0.894 143 E CA -0.865 55.278 56.400 -0.428 0.000 0.773 143 E CB 2.519 32.020 29.700 -0.331 0.000 1.241 143 E HN 0.071 nan 8.360 nan 0.000 0.432 144 V N 3.213 122.564 119.914 -0.939 0.000 2.427 144 V HA 0.508 4.628 4.120 0.000 0.000 0.286 144 V C -0.851 174.597 176.094 -1.076 0.000 1.034 144 V CA -0.292 61.478 62.300 -0.884 0.000 0.893 144 V CB 0.388 31.806 31.823 -0.674 0.000 0.982 144 V HN 0.501 nan 8.190 nan 0.000 0.452 145 F N 2.153 121.757 119.950 -0.577 0.000 2.643 145 F HA 0.553 5.080 4.527 0.000 0.000 0.314 145 F C 0.029 175.682 175.800 -0.245 0.000 1.096 145 F CA -0.745 57.024 58.000 -0.384 0.000 0.953 145 F CB 1.354 40.154 39.000 -0.334 0.000 1.345 145 F HN 0.497 nan 8.300 nan 0.000 0.468 146 C N 3.296 122.718 119.300 0.204 0.000 2.330 146 C HA 0.705 5.165 4.460 0.000 0.000 0.344 146 C C 0.217 175.423 174.990 0.360 0.000 1.273 146 C CA -0.808 58.360 59.018 0.249 0.000 1.879 146 C CB -0.556 27.276 27.740 0.154 0.000 2.376 146 C HN 0.713 nan 8.230 nan 0.000 0.534 147 V N 5.589 125.754 119.914 0.417 0.000 2.681 147 V HA 0.158 4.278 4.120 0.000 0.000 0.306 147 V C -0.097 176.081 176.094 0.140 0.000 1.077 147 V CA 0.548 63.002 62.300 0.256 0.000 1.224 147 V CB -0.300 31.583 31.823 0.101 0.000 0.879 147 V HN 1.027 nan 8.190 nan 0.000 0.494 155 K N 2.980 123.396 120.400 0.025 0.000 2.270 155 K HA 0.284 4.604 4.320 0.000 0.000 0.276 155 K C -2.161 174.456 176.600 0.027 0.000 1.023 155 K CA -1.502 54.754 56.287 -0.051 0.000 0.955 155 K CB 0.367 32.685 32.500 -0.302 0.000 0.975 155 K HN 0.158 nan 8.250 nan 0.000 0.471 156 P HA 0.025 nan 4.420 nan 0.000 0.272 156 P C -1.041 176.292 177.300 0.055 0.000 1.240 156 P CA -0.509 62.607 63.100 0.027 0.000 0.791 156 P CB 0.535 32.237 31.700 0.004 0.000 0.978 157 A N 2.028 124.887 122.820 0.064 0.000 2.450 157 A HA 0.163 4.483 4.320 0.000 0.000 0.255 157 A C 0.482 178.109 177.584 0.072 0.000 1.096 157 A CA -0.164 51.924 52.037 0.084 0.000 0.778 157 A CB -0.378 18.660 19.000 0.063 0.000 1.031 157 A HN 0.423 nan 8.150 nan 0.000 0.494 158 R N 0.592 121.154 120.500 0.104 0.000 2.734 158 R HA 0.253 4.593 4.340 0.000 0.000 0.266 158 R C -0.870 175.484 176.300 0.091 0.000 1.044 158 R CA -0.289 55.874 56.100 0.104 0.000 1.128 158 R CB 0.207 30.588 30.300 0.134 0.000 1.010 158 R HN 0.506 nan 8.270 nan 0.000 0.461 159 L N 3.118 124.399 121.223 0.098 0.000 2.307 159 L HA 0.434 4.774 4.340 0.000 0.000 0.284 159 L C -0.563 176.395 176.870 0.146 0.000 1.023 159 L CA -0.438 54.461 54.840 0.099 0.000 0.810 159 L CB 1.497 43.597 42.059 0.067 0.000 1.231 159 L HN 0.490 nan 8.230 nan 0.000 0.423 160 I N 4.210 124.881 120.570 0.168 0.000 2.406 160 I HA 0.587 4.757 4.170 0.000 0.000 0.290 160 I C -1.072 175.217 176.117 0.288 0.000 0.999 160 I CA -0.271 61.166 61.300 0.229 0.000 1.124 160 I CB 1.558 39.689 38.000 0.219 0.000 1.289 160 I HN 0.243 nan 8.210 nan 0.000 0.441 161 V N 8.883 128.964 119.914 0.279 0.000 2.448 161 V HA 0.622 4.742 4.120 0.000 0.000 0.295 161 V C -0.729 175.531 176.094 0.276 0.000 1.025 161 V CA -0.508 61.910 62.300 0.197 0.000 0.859 161 V CB 1.138 33.059 31.823 0.163 0.000 0.988 161 V HN 0.627 nan 8.190 nan 0.000 0.431 162 F N 4.836 124.832 119.950 0.078 0.000 2.650 162 F HA 0.896 5.423 4.527 0.000 0.000 0.310 162 F C -3.178 172.662 175.800 0.067 0.000 1.112 162 F CA -2.307 55.739 58.000 0.076 0.000 0.986 162 F CB 1.652 40.691 39.000 0.066 0.000 1.285 162 F HN 0.320 nan 8.300 nan 0.000 0.440 163 P HA 0.197 nan 4.420 nan 0.000 0.279 163 P C -1.019 176.414 177.300 0.222 0.000 1.276 163 P CA -0.159 63.020 63.100 0.132 0.000 0.801 163 P CB 1.080 32.861 31.700 0.135 0.000 1.127 164 D N -0.699 119.808 120.400 0.178 0.000 2.449 164 D HA -0.072 4.568 4.640 0.000 0.000 0.236 164 D C 1.377 177.804 176.300 0.211 0.000 1.149 164 D CA -0.236 53.891 54.000 0.212 0.000 0.878 164 D CB 0.300 41.280 40.800 0.300 0.000 1.198 164 D HN 0.184 nan 8.370 nan 0.000 0.446 165 L N 3.517 124.830 121.223 0.151 0.000 2.051 165 L HA -0.074 4.266 4.340 0.000 0.000 0.214 165 L C 1.980 178.960 176.870 0.183 0.000 1.076 165 L CA 2.700 57.605 54.840 0.109 0.000 0.758 165 L CB -1.103 40.947 42.059 -0.014 0.000 0.890 165 L HN 0.615 nan 8.230 nan 0.000 0.433 166 G N -1.166 107.805 108.800 0.284 0.000 2.432 166 G HA2 -0.162 3.798 3.960 0.000 0.000 0.219 166 G HA3 -0.162 3.798 3.960 0.000 0.000 0.219 166 G C 1.484 176.518 174.900 0.223 0.000 1.135 166 G CA 0.953 46.278 45.100 0.375 0.000 0.767 166 G HN 0.379 nan 8.290 nan 0.000 0.550 167 V N 0.738 120.771 119.914 0.199 0.000 2.358 167 V HA -0.145 3.975 4.120 0.000 0.000 0.246 167 V C 2.920 179.104 176.094 0.150 0.000 1.047 167 V CA 1.765 64.153 62.300 0.147 0.000 1.035 167 V CB -0.429 31.471 31.823 0.128 0.000 0.658 167 V HN 0.334 nan 8.190 nan 0.000 0.452 168 R N -0.138 120.455 120.500 0.155 0.000 2.083 168 R HA -0.142 4.198 4.340 0.000 0.000 0.237 168 R C 2.248 178.612 176.300 0.106 0.000 1.137 168 R CA 1.623 57.804 56.100 0.135 0.000 0.951 168 R CB -0.835 29.535 30.300 0.116 0.000 0.851 168 R HN 0.423 nan 8.270 nan 0.000 0.434 169 V N 0.840 120.810 119.914 0.093 0.000 2.332 169 V HA -0.330 3.790 4.120 0.000 0.000 0.248 169 V C 2.589 178.712 176.094 0.048 0.000 1.055 169 V CA 1.733 64.058 62.300 0.042 0.000 1.038 169 V CB -0.591 31.250 31.823 0.030 0.000 0.651 169 V HN 0.459 nan 8.190 nan 0.000 0.450 170 C N -0.197 119.176 119.300 0.122 0.000 2.425 170 C HA -0.137 4.323 4.460 0.000 0.000 0.277 170 C C 2.673 177.845 174.990 0.303 0.000 1.280 170 C CA 0.913 60.084 59.018 0.256 0.000 1.744 170 C CB -1.030 26.925 27.740 0.358 0.000 1.989 170 C HN 0.632 nan 8.230 nan 0.000 0.491 171 E N 0.950 121.281 120.200 0.218 0.000 2.058 171 E HA -0.234 4.117 4.350 0.000 0.000 0.194 171 E C 2.143 178.865 176.600 0.202 0.000 0.997 171 E CA 1.242 57.779 56.400 0.229 0.000 0.801 171 E CB -0.202 29.640 29.700 0.237 0.000 0.746 171 E HN 0.632 nan 8.360 nan 0.000 0.450 172 K N 0.535 121.022 120.400 0.144 0.000 2.020 172 K HA -0.174 4.146 4.320 0.000 0.000 0.212 172 K C 2.192 178.848 176.600 0.093 0.000 1.050 172 K CA 1.739 58.094 56.287 0.114 0.000 0.929 172 K CB -0.228 32.269 32.500 -0.005 0.000 0.714 172 K HN 0.104 nan 8.250 nan 0.000 0.443 173 M N -0.037 119.572 119.600 0.016 0.000 2.260 173 M HA -0.211 4.269 4.480 0.000 0.000 0.261 173 M C 2.146 178.476 176.300 0.051 0.000 1.066 173 M CA 1.701 56.940 55.300 -0.103 0.000 1.082 173 M CB -0.135 32.199 32.600 -0.444 0.000 1.388 173 M HN 0.291 nan 8.290 nan 0.000 0.419 174 A N -1.324 121.639 122.820 0.238 0.000 2.035 174 A HA 0.236 4.556 4.320 0.000 0.000 0.208 174 A C 1.660 179.340 177.584 0.160 0.000 1.206 174 A CA 0.514 52.739 52.037 0.315 0.000 0.773 174 A CB 0.222 19.470 19.000 0.413 0.000 0.878 174 A HN 0.451 nan 8.150 nan 0.000 0.469 175 L N -2.663 118.638 121.223 0.129 0.000 3.174 175 L HA 0.214 4.554 4.340 0.000 0.000 0.283 175 L C 1.687 178.574 176.870 0.027 0.000 1.187 175 L CA 0.077 54.928 54.840 0.019 0.000 1.018 175 L CB 0.214 42.258 42.059 -0.025 0.000 1.433 175 L HN 0.478 nan 8.230 nan 0.000 0.593 176 Y N 1.141 121.448 120.300 0.013 0.000 2.181 176 Y HA -0.301 4.249 4.550 0.000 0.000 0.288 176 Y C 2.054 177.984 175.900 0.049 0.000 1.146 176 Y CA 2.339 60.463 58.100 0.041 0.000 1.164 176 Y CB 0.155 38.622 38.460 0.012 0.000 0.982 176 Y HN 0.241 nan 8.280 nan 0.000 0.515 177 D N -0.957 119.447 120.400 0.005 0.000 2.194 177 D HA -0.121 4.519 4.640 0.000 0.000 0.204 177 D C 2.131 178.358 176.300 -0.121 0.000 0.964 177 D CA 1.053 55.009 54.000 -0.072 0.000 0.846 177 D CB -0.055 40.777 40.800 0.054 0.000 0.962 177 D HN 0.246 nan 8.370 nan 0.000 0.490 178 V N 0.549 120.397 119.914 -0.110 0.000 2.261 178 V HA -0.230 3.890 4.120 0.000 0.000 0.246 178 V C 2.669 178.641 176.094 -0.203 0.000 1.047 178 V CA 1.835 64.045 62.300 -0.150 0.000 1.015 178 V CB -0.664 31.032 31.823 -0.212 0.000 0.642 178 V HN 0.362 nan 8.190 nan 0.000 0.446 179 V N -2.211 117.556 119.914 -0.245 0.000 2.913 179 V HA -0.098 4.022 4.120 0.000 0.000 0.260 179 V C 2.030 177.956 176.094 -0.280 0.000 1.098 179 V CA 2.113 64.262 62.300 -0.251 0.000 1.121 179 V CB -0.388 31.305 31.823 -0.216 0.000 0.714 179 V HN 0.474 nan 8.190 nan 0.000 0.487 180 S N 0.208 115.735 115.700 -0.288 0.000 2.470 180 S HA 0.008 4.478 4.470 0.000 0.000 0.225 180 S C 1.794 176.302 174.600 -0.153 0.000 1.006 180 S CA 1.439 59.501 58.200 -0.231 0.000 0.934 180 S CB 0.048 63.060 63.200 -0.313 0.000 0.778 180 S HN 0.786 nan 8.310 nan 0.000 0.517 181 T N 1.234 115.690 114.554 -0.163 0.000 3.028 181 T HA 0.284 4.634 4.350 0.000 0.000 0.250 181 T C 1.619 176.225 174.700 -0.157 0.000 0.979 181 T CA -0.188 61.837 62.100 -0.125 0.000 1.004 181 T CB -0.161 68.657 68.868 -0.083 0.000 1.120 181 T HN 0.188 nan 8.240 nan 0.000 0.482 182 L N 2.235 123.360 121.223 -0.163 0.000 2.042 182 L HA -0.018 4.322 4.340 0.000 0.000 0.210 182 L C -1.052 175.663 176.870 -0.258 0.000 1.076 182 L CA 1.687 56.436 54.840 -0.151 0.000 0.749 182 L CB -0.827 41.192 42.059 -0.066 0.000 0.893 182 L HN 0.129 nan 8.230 nan 0.000 0.432 183 P HA -0.217 nan 4.420 nan 0.000 0.215 183 P C 1.341 178.219 177.300 -0.703 0.000 1.153 183 P CA 1.288 63.945 63.100 -0.737 0.000 0.853 183 P CB -0.175 30.691 31.700 -1.391 0.000 0.788 184 Q N 0.052 119.541 119.800 -0.519 0.000 2.123 184 Q HA -0.082 4.258 4.340 0.000 0.000 0.199 184 Q C 1.947 177.847 176.000 -0.167 0.000 0.966 184 Q CA 1.334 57.012 55.803 -0.209 0.000 0.845 184 Q CB -0.646 28.063 28.738 -0.048 0.000 0.907 184 Q HN 0.068 nan 8.270 nan 0.000 0.439 185 V N 0.266 120.080 119.914 -0.167 0.000 2.343 185 V HA -0.210 3.910 4.120 0.000 0.000 0.247 185 V C 2.485 178.495 176.094 -0.140 0.000 1.051 185 V CA 1.435 63.663 62.300 -0.121 0.000 1.036 185 V CB -0.429 31.337 31.823 -0.095 0.000 0.654 185 V HN 0.132 nan 8.190 nan 0.000 0.451 186 V N -0.856 118.936 119.914 -0.204 0.000 2.346 186 V HA -0.136 3.985 4.120 0.000 0.000 0.244 186 V C 2.028 177.939 176.094 -0.306 0.000 1.037 186 V CA 2.042 64.207 62.300 -0.226 0.000 1.029 186 V CB -0.341 31.331 31.823 -0.251 0.000 0.663 186 V HN 0.454 nan 8.190 nan 0.000 0.454 187 M N -1.096 118.263 119.600 -0.402 0.000 2.382 187 M HA 0.354 4.834 4.480 0.000 0.000 0.247 187 M C 1.412 177.622 176.300 -0.149 0.000 1.104 187 M CA 0.721 55.714 55.300 -0.510 0.000 1.030 187 M CB 0.431 32.604 32.600 -0.712 0.000 1.424 187 M HN 0.477 nan 8.290 nan 0.000 0.486 188 G N 1.593 110.329 108.800 -0.107 0.000 2.611 188 G HA2 -0.398 3.562 3.960 0.000 0.000 0.301 188 G HA3 -0.398 3.562 3.960 0.000 0.000 0.301 188 G C 0.816 175.700 174.900 -0.028 0.000 1.233 188 G CA 0.817 45.895 45.100 -0.037 0.000 0.993 188 G HN 0.539 nan 8.290 nan 0.000 0.553 189 S N -0.531 115.168 115.700 -0.001 0.000 2.507 189 S HA 0.098 4.568 4.470 0.000 0.000 0.235 189 S C 2.111 176.641 174.600 -0.116 0.000 0.988 189 S CA 1.898 60.046 58.200 -0.087 0.000 0.944 189 S CB -0.085 63.118 63.200 0.004 0.000 0.762 189 S HN 1.067 nan 8.310 nan 0.000 0.526 190 S N 0.169 115.917 115.700 0.080 0.000 2.527 190 S HA 0.143 4.613 4.470 0.000 0.000 0.222 190 S C 0.176 174.853 174.600 0.127 0.000 0.985 190 S CA -0.261 58.043 58.200 0.172 0.000 0.921 190 S CB -0.406 63.004 63.200 0.351 0.000 0.772 190 S HN 0.688 nan 8.310 nan 0.000 0.529 191 Y N 3.483 123.716 120.300 -0.113 0.000 2.624 191 Y HA 0.433 4.983 4.550 0.000 0.000 0.354 191 Y C 1.303 177.074 175.900 -0.215 0.000 1.051 191 Y CA -1.625 56.371 58.100 -0.174 0.000 1.377 191 Y CB -0.295 38.047 38.460 -0.196 0.000 1.168 191 Y HN 0.091 nan 8.280 nan 0.000 0.525 192 G N 4.312 112.827 108.800 -0.475 0.000 2.448 192 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 192 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 192 G C 1.109 175.631 174.900 -0.629 0.000 1.127 192 G CA 0.322 45.163 45.100 -0.432 0.000 0.766 192 G HN 0.622 nan 8.290 nan 0.000 0.552 193 F N 1.165 120.488 119.950 -1.044 0.000 2.699 193 F HA 0.039 4.566 4.527 0.000 0.000 0.298 193 F C 2.803 178.332 175.800 -0.451 0.000 1.154 193 F CA 0.778 58.202 58.000 -0.960 0.000 1.457 193 F CB -0.088 38.284 39.000 -1.046 0.000 1.106 193 F HN 0.393 nan 8.300 nan 0.000 0.585 194 Q N -0.801 118.730 119.800 -0.449 0.000 2.451 194 Q HA -0.075 4.265 4.340 0.000 0.000 0.206 194 Q C -0.588 175.242 176.000 -0.283 0.000 0.947 194 Q CA 0.669 56.290 55.803 -0.303 0.000 0.937 194 Q CB -0.279 28.180 28.738 -0.465 0.000 1.025 194 Q HN 0.288 nan 8.270 nan 0.000 0.511 195 Y N 1.841 122.145 120.300 0.006 0.000 2.342 195 Y HA 0.292 4.842 4.550 0.000 0.000 0.334 195 Y C 0.612 176.360 175.900 -0.254 0.000 1.067 195 Y CA -1.087 56.963 58.100 -0.084 0.000 1.128 195 Y CB 1.510 39.889 38.460 -0.135 0.000 1.200 195 Y HN 0.090 nan 8.280 nan 0.000 0.464 196 S N 2.674 118.126 115.700 -0.412 0.000 2.608 196 S HA 0.203 4.673 4.470 0.000 0.000 0.261 196 S C -1.996 172.289 174.600 -0.525 0.000 1.314 196 S CA -1.017 56.521 58.200 -1.105 0.000 0.992 196 S CB 1.132 63.869 63.200 -0.772 0.000 0.935 196 S HN 0.427 nan 8.310 nan 0.000 0.564 197 P HA -0.056 nan 4.420 nan 0.000 0.214 197 P C 1.799 179.016 177.300 -0.137 0.000 1.163 197 P CA 1.886 64.849 63.100 -0.229 0.000 0.889 197 P CB -0.624 30.987 31.700 -0.150 0.000 0.790 198 G N -0.422 108.270 108.800 -0.180 0.000 2.440 198 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 198 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 198 G C 1.583 176.440 174.900 -0.071 0.000 1.154 198 G CA 0.731 45.780 45.100 -0.085 0.000 0.767 198 G HN 0.328 nan 8.290 nan 0.000 0.552 199 Q N -0.692 119.056 119.800 -0.088 0.000 2.224 199 Q HA 0.018 4.358 4.340 0.000 0.000 0.203 199 Q C 2.578 178.494 176.000 -0.141 0.000 0.970 199 Q CA 0.842 56.638 55.803 -0.011 0.000 0.865 199 Q CB -0.056 28.765 28.738 0.139 0.000 0.922 199 Q HN 0.522 nan 8.270 nan 0.000 0.445 200 R N 0.013 120.417 120.500 -0.159 0.000 2.093 200 R HA -0.074 4.266 4.340 0.000 0.000 0.224 200 R C 1.982 178.193 176.300 -0.148 0.000 1.101 200 R CA 0.818 56.769 56.100 -0.248 0.000 0.979 200 R CB 0.014 30.253 30.300 -0.103 0.000 0.877 200 R HN 0.063 nan 8.270 nan 0.000 0.441 201 V N 1.784 121.643 119.914 -0.091 0.000 2.261 201 V HA -0.247 3.873 4.120 0.000 0.000 0.246 201 V C 2.414 178.452 176.094 -0.094 0.000 1.047 201 V CA 2.284 64.537 62.300 -0.079 0.000 1.015 201 V CB -0.616 31.200 31.823 -0.012 0.000 0.642 201 V HN 0.507 nan 8.190 nan 0.000 0.446 202 E N -0.408 119.759 120.200 -0.055 0.000 2.097 202 E HA -0.301 4.049 4.350 0.000 0.000 0.196 202 E C 2.114 178.683 176.600 -0.052 0.000 1.000 202 E CA 1.916 58.296 56.400 -0.035 0.000 0.804 202 E CB -0.221 29.481 29.700 0.003 0.000 0.740 202 E HN 0.581 nan 8.360 nan 0.000 0.454 203 F N 0.893 120.688 119.950 -0.258 0.000 2.206 203 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 203 F C 1.860 177.530 175.800 -0.218 0.000 1.090 203 F CA 0.906 58.727 58.000 -0.297 0.000 1.323 203 F CB -0.060 38.558 39.000 -0.637 0.000 1.028 203 F HN -0.013 nan 8.300 nan 0.000 0.492 204 L N -0.776 120.270 121.223 -0.296 0.000 2.005 204 L HA -0.189 4.151 4.340 0.000 0.000 0.207 204 L C 2.404 179.107 176.870 -0.279 0.000 1.072 204 L CA 1.101 55.749 54.840 -0.320 0.000 0.744 204 L CB -0.859 41.070 42.059 -0.217 0.000 0.895 204 L HN -0.054 nan 8.230 nan 0.000 0.433 205 V N 0.190 119.942 119.914 -0.270 0.000 2.282 205 V HA -0.318 3.802 4.120 0.000 0.000 0.249 205 V C 2.241 178.251 176.094 -0.139 0.000 1.057 205 V CA 2.077 64.223 62.300 -0.256 0.000 1.032 205 V CB -0.821 30.791 31.823 -0.352 0.000 0.645 205 V HN 0.474 nan 8.190 nan 0.000 0.447 206 N N 0.180 118.780 118.700 -0.166 0.000 2.069 206 N HA -0.147 4.593 4.740 0.000 0.000 0.191 206 N C 1.946 177.353 175.510 -0.172 0.000 1.031 206 N CA 2.048 55.018 53.050 -0.134 0.000 0.852 206 N CB -0.851 37.570 38.487 -0.111 0.000 1.018 206 N HN 0.479 nan 8.380 nan 0.000 0.423 207 T N 0.402 114.761 114.554 -0.326 0.000 2.720 207 T HA -0.167 4.183 4.350 0.000 0.000 0.268 207 T C 1.491 176.099 174.700 -0.152 0.000 1.037 207 T CA 0.797 62.698 62.100 -0.332 0.000 1.144 207 T CB -0.254 68.250 68.868 -0.605 0.000 0.864 207 T HN 0.430 nan 8.240 nan 0.000 0.444 208 W N 2.223 123.356 121.300 -0.278 0.000 2.358 208 W HA -0.061 4.600 4.660 0.000 0.000 0.303 208 W C 1.648 178.076 176.519 -0.152 0.000 1.208 208 W CA 1.033 58.255 57.345 -0.206 0.000 1.274 208 W CB -0.108 29.220 29.460 -0.221 0.000 1.138 208 W HN 0.211 nan 8.180 nan 0.000 0.515 209 K N 0.295 120.705 120.400 0.017 0.000 2.504 209 K HA -0.087 4.233 4.320 0.000 0.000 0.195 209 K C 1.897 178.445 176.600 -0.088 0.000 1.036 209 K CA 1.264 57.532 56.287 -0.033 0.000 0.984 209 K CB -0.159 32.343 32.500 0.004 0.000 0.788 209 K HN 0.081 nan 8.250 nan 0.000 0.488 210 S N 0.234 115.863 115.700 -0.119 0.000 2.548 210 S HA 0.060 4.530 4.470 0.000 0.000 0.215 210 S C 0.491 175.010 174.600 -0.135 0.000 0.976 210 S CA -0.142 57.992 58.200 -0.110 0.000 0.908 210 S CB 0.203 63.339 63.200 -0.106 0.000 0.781 210 S HN -0.063 nan 8.310 nan 0.000 0.519 211 K N 2.100 122.377 120.400 -0.204 0.000 2.156 211 K HA 0.383 4.703 4.320 0.000 0.000 0.271 211 K C 0.524 177.006 176.600 -0.197 0.000 0.995 211 K CA -0.411 55.741 56.287 -0.224 0.000 0.890 211 K CB 1.320 33.616 32.500 -0.341 0.000 1.073 211 K HN 0.184 nan 8.250 nan 0.000 0.454 212 K N 1.123 121.439 120.400 -0.140 0.000 2.026 212 K HA -0.112 4.208 4.320 0.000 0.000 0.208 212 K C 0.038 176.563 176.600 -0.125 0.000 1.048 212 K CA 1.330 57.552 56.287 -0.108 0.000 0.929 212 K CB -0.002 32.453 32.500 -0.075 0.000 0.713 212 K HN 0.383 nan 8.250 nan 0.000 0.439 213 N N 1.012 119.626 118.700 -0.143 0.000 2.483 213 N HA 0.219 4.959 4.740 0.000 0.000 0.267 213 N C -2.892 172.471 175.510 -0.246 0.000 0.998 213 N CA -1.777 51.184 53.050 -0.148 0.000 0.918 213 N CB 1.761 40.203 38.487 -0.076 0.000 1.215 213 N HN -0.072 nan 8.380 nan 0.000 0.500 214 P HA 0.299 nan 4.420 nan 0.000 0.292 214 P C -0.814 176.097 177.300 -0.649 0.000 1.287 214 P CA -0.524 62.082 63.100 -0.824 0.000 0.800 214 P CB 1.140 31.748 31.700 -1.821 0.000 0.945 215 M N 2.658 121.975 119.600 -0.471 0.000 2.464 215 M HA 0.711 5.191 4.480 0.000 0.000 0.308 215 M C -0.995 175.226 176.300 -0.131 0.000 1.127 215 M CA -0.336 54.776 55.300 -0.314 0.000 0.913 215 M CB 2.494 34.965 32.600 -0.215 0.000 1.689 215 M HN 0.566 nan 8.290 nan 0.000 0.445 216 G N 3.799 112.643 108.800 0.075 0.000 2.659 216 G HA2 0.784 4.744 3.960 0.000 0.000 0.296 216 G HA3 0.784 4.744 3.960 0.000 0.000 0.296 216 G C -1.869 173.113 174.900 0.137 0.000 1.369 216 G CA -0.560 44.624 45.100 0.141 0.000 0.937 216 G HN 0.766 nan 8.290 nan 0.000 0.485 217 F N -0.269 119.634 119.950 -0.078 0.000 2.685 217 F HA 0.857 5.384 4.527 -0.000 0.000 0.315 217 F C -0.229 175.544 175.800 -0.045 0.000 1.126 217 F CA -1.532 56.421 58.000 -0.077 0.000 0.950 217 F CB 1.558 40.496 39.000 -0.103 0.000 1.360 217 F HN 0.612 nan 8.300 nan 0.000 0.469 218 S N 0.427 116.203 115.700 0.128 0.000 2.537 218 S HA 0.636 5.106 4.470 0.000 0.000 0.301 218 S C -1.750 173.037 174.600 0.312 0.000 1.092 218 S CA -0.601 57.648 58.200 0.081 0.000 1.048 218 S CB 1.683 64.911 63.200 0.047 0.000 1.053 218 S HN 0.830 nan 8.310 nan 0.000 0.501 219 Y N 1.464 121.863 120.300 0.166 0.000 2.328 219 Y HA 0.475 5.025 4.550 0.000 0.000 0.336 219 Y C -0.905 175.116 175.900 0.201 0.000 0.960 219 Y CA -0.726 57.545 58.100 0.284 0.000 1.134 219 Y CB 1.358 40.102 38.460 0.474 0.000 1.166 219 Y HN 0.841 nan 8.280 nan 0.000 0.464 220 D N 4.032 124.294 120.400 -0.231 0.000 2.317 220 D HA 0.253 4.893 4.640 0.000 0.000 0.234 220 D C -0.788 175.365 176.300 -0.245 0.000 1.112 220 D CA -0.033 53.885 54.000 -0.136 0.000 0.840 220 D CB 1.073 41.811 40.800 -0.103 0.000 1.078 220 D HN 0.489 nan 8.370 nan 0.000 0.486 221 T N 3.605 118.201 114.554 0.069 0.000 2.882 221 T HA 0.215 4.566 4.350 0.000 0.000 0.287 221 T C 0.369 175.156 174.700 0.146 0.000 0.992 221 T CA -0.647 61.563 62.100 0.184 0.000 1.076 221 T CB 0.953 70.134 68.868 0.521 0.000 0.961 221 T HN 0.260 nan 8.240 nan 0.000 0.490 222 R N 1.931 122.484 120.500 0.087 0.000 2.288 222 R HA 0.172 4.512 4.340 0.000 0.000 0.330 222 R C -0.518 175.883 176.300 0.169 0.000 1.069 222 R CA -0.161 55.986 56.100 0.077 0.000 0.941 222 R CB -0.765 29.527 30.300 -0.013 0.000 0.998 222 R HN 0.927 nan 8.270 nan 0.000 0.452 223 C N 5.601 125.030 119.300 0.216 0.000 3.165 223 C HA -0.166 4.294 4.460 0.000 0.000 0.279 223 C C 1.287 176.479 174.990 0.336 0.000 1.188 223 C CA 0.095 59.287 59.018 0.290 0.000 2.448 223 C CB -2.635 25.317 27.740 0.354 0.000 1.516 223 C HN 1.025 nan 8.230 nan 0.000 0.491 224 F N 1.627 121.693 119.950 0.193 0.000 2.095 224 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 224 F C 1.964 177.871 175.800 0.179 0.000 1.104 224 F CA 2.323 60.436 58.000 0.188 0.000 1.232 224 F CB 0.059 39.159 39.000 0.166 0.000 0.987 224 F HN 0.538 nan 8.300 nan 0.000 0.475 225 D N -0.465 120.148 120.400 0.356 0.000 2.149 225 D HA -0.161 4.479 4.640 0.000 0.000 0.198 225 D C 2.444 178.797 176.300 0.087 0.000 0.990 225 D CA 1.569 55.710 54.000 0.235 0.000 0.839 225 D CB -0.518 40.431 40.800 0.247 0.000 0.948 225 D HN 0.237 nan 8.370 nan 0.000 0.460 226 S N -0.250 115.520 115.700 0.116 0.000 2.423 226 S HA -0.116 4.354 4.470 0.000 0.000 0.231 226 S C 2.079 176.632 174.600 -0.078 0.000 1.014 226 S CA 1.527 59.703 58.200 -0.039 0.000 0.965 226 S CB -0.219 62.967 63.200 -0.023 0.000 0.785 226 S HN 0.532 nan 8.310 nan 0.000 0.495 227 T N -0.565 114.024 114.554 0.057 0.000 3.067 227 T HA 0.134 4.484 4.350 0.000 0.000 0.261 227 T C 0.618 175.245 174.700 -0.121 0.000 1.110 227 T CA 0.013 62.137 62.100 0.041 0.000 1.113 227 T CB -0.407 68.458 68.868 -0.004 0.000 0.917 227 T HN 0.036 nan 8.240 nan 0.000 0.499 228 V N 4.198 124.000 119.914 -0.186 0.000 2.450 228 V HA 0.277 4.397 4.120 0.000 0.000 0.281 228 V C 1.194 177.233 176.094 -0.090 0.000 1.019 228 V CA -0.153 62.061 62.300 -0.143 0.000 1.062 228 V CB -0.168 31.610 31.823 -0.075 0.000 0.979 228 V HN 0.720 nan 8.190 nan 0.000 0.477 229 T N 0.917 115.431 114.554 -0.065 0.000 2.862 229 T HA 0.280 4.630 4.350 0.000 0.000 0.276 229 T C 1.097 175.777 174.700 -0.034 0.000 0.974 229 T CA -0.216 61.851 62.100 -0.055 0.000 0.966 229 T CB 1.359 70.201 68.868 -0.043 0.000 1.072 229 T HN 0.709 nan 8.240 nan 0.000 0.538 230 E N 0.524 120.705 120.200 -0.031 0.000 2.118 230 E HA -0.298 4.052 4.350 0.000 0.000 0.195 230 E C 1.906 178.506 176.600 0.001 0.000 0.992 230 E CA 1.760 58.154 56.400 -0.010 0.000 0.804 230 E CB -0.264 29.430 29.700 -0.010 0.000 0.741 230 E HN 0.798 nan 8.360 nan 0.000 0.458 231 N N 0.474 119.169 118.700 -0.008 0.000 2.084 231 N HA -0.199 4.541 4.740 0.000 0.000 0.190 231 N C 1.498 177.019 175.510 0.018 0.000 1.030 231 N CA 2.044 55.094 53.050 -0.000 0.000 0.849 231 N CB -0.108 38.366 38.487 -0.020 0.000 1.012 231 N HN 0.100 nan 8.380 nan 0.000 0.423 232 D N 0.086 120.496 120.400 0.016 0.000 2.149 232 D HA -0.132 4.508 4.640 0.000 0.000 0.198 232 D C 1.911 178.225 176.300 0.024 0.000 0.990 232 D CA 1.038 55.061 54.000 0.037 0.000 0.839 232 D CB -0.206 40.608 40.800 0.023 0.000 0.948 232 D HN 0.499 nan 8.370 nan 0.000 0.460 233 I N 0.328 120.912 120.570 0.023 0.000 2.406 233 I HA -0.128 4.042 4.170 0.000 0.000 0.249 233 I C 2.449 178.582 176.117 0.025 0.000 1.122 233 I CA 0.642 61.964 61.300 0.037 0.000 1.431 233 I CB -0.034 38.009 38.000 0.071 0.000 1.087 233 I HN -0.130 nan 8.210 nan 0.000 0.424 234 R N 0.210 120.722 120.500 0.021 0.000 2.092 234 R HA -0.078 4.262 4.340 0.000 0.000 0.231 234 R C 2.359 178.644 176.300 -0.024 0.000 1.119 234 R CA 1.019 57.124 56.100 0.009 0.000 0.970 234 R CB -0.424 29.884 30.300 0.013 0.000 0.864 234 R HN 0.190 nan 8.270 nan 0.000 0.440 235 V N 1.503 121.406 119.914 -0.017 0.000 2.255 235 V HA -0.279 3.841 4.120 0.000 0.000 0.247 235 V C 2.418 178.433 176.094 -0.131 0.000 1.051 235 V CA 2.018 64.295 62.300 -0.038 0.000 1.018 235 V CB -0.516 31.324 31.823 0.028 0.000 0.641 235 V HN 0.415 nan 8.190 nan 0.000 0.445 236 E N -0.108 119.997 120.200 -0.159 0.000 2.097 236 E HA -0.319 4.031 4.350 0.000 0.000 0.196 236 E C 2.267 178.460 176.600 -0.679 0.000 1.000 236 E CA 1.875 58.068 56.400 -0.346 0.000 0.804 236 E CB -0.133 29.436 29.700 -0.219 0.000 0.740 236 E HN 0.726 nan 8.360 nan 0.000 0.454 237 E N 0.180 120.166 120.200 -0.357 0.000 2.106 237 E HA -0.159 4.191 4.350 0.000 0.000 0.192 237 E C 2.107 178.611 176.600 -0.160 0.000 0.984 237 E CA 1.234 57.504 56.400 -0.216 0.000 0.806 237 E CB -0.091 29.631 29.700 0.036 0.000 0.750 237 E HN 0.289 nan 8.360 nan 0.000 0.458 238 S N 0.289 115.908 115.700 -0.135 0.000 2.440 238 S HA -0.147 4.323 4.470 0.000 0.000 0.238 238 S C 1.941 176.478 174.600 -0.105 0.000 1.010 238 S CA 0.971 59.121 58.200 -0.084 0.000 0.972 238 S CB -0.455 62.705 63.200 -0.067 0.000 0.774 238 S HN 0.330 nan 8.310 nan 0.000 0.501 239 I N -0.434 120.012 120.570 -0.207 0.000 2.400 239 I HA -0.033 4.137 4.170 0.000 0.000 0.248 239 I C 2.205 178.286 176.117 -0.061 0.000 1.109 239 I CA 0.859 62.053 61.300 -0.177 0.000 1.425 239 I CB -0.517 37.329 38.000 -0.257 0.000 1.094 239 I HN 0.206 nan 8.210 nan 0.000 0.425 240 Y N 1.503 121.792 120.300 -0.018 0.000 2.114 240 Y HA -0.228 4.322 4.550 0.000 0.000 0.282 240 Y C 2.421 178.320 175.900 -0.001 0.000 1.165 240 Y CA 0.657 58.752 58.100 -0.009 0.000 1.148 240 Y CB -1.181 37.288 38.460 0.015 0.000 0.972 240 Y HN 0.247 nan 8.280 nan 0.000 0.504 241 Q N -1.035 118.849 119.800 0.140 0.000 2.547 241 Q HA -0.058 4.282 4.340 0.000 0.000 0.217 241 Q C 1.778 177.803 176.000 0.041 0.000 0.978 241 Q CA 0.499 56.349 55.803 0.077 0.000 0.962 241 Q CB -0.652 28.117 28.738 0.052 0.000 0.990 241 Q HN 0.525 nan 8.270 nan 0.000 0.538 242 C N -0.603 118.717 119.300 0.034 0.000 2.551 242 C HA 0.097 4.557 4.460 0.000 0.000 0.277 242 C C 1.431 176.433 174.990 0.020 0.000 1.349 242 C CA -0.718 58.308 59.018 0.014 0.000 1.750 242 C CB -0.124 27.613 27.740 -0.004 0.000 2.058 242 C HN 0.444 nan 8.230 nan 0.000 0.518 243 C N 2.230 121.552 119.300 0.036 0.000 2.741 243 C HA 0.093 4.553 4.460 0.000 0.000 0.403 243 C C 0.522 175.528 174.990 0.027 0.000 1.282 243 C CA -0.002 59.033 59.018 0.030 0.000 2.053 243 C CB -0.372 27.393 27.740 0.042 0.000 2.731 243 C HN 0.514 nan 8.230 nan 0.000 0.680 244 D N 1.791 122.202 120.400 0.019 0.000 2.344 244 D HA 0.427 5.067 4.640 0.000 0.000 0.253 244 D C -0.597 175.719 176.300 0.026 0.000 1.255 244 D CA 0.367 54.379 54.000 0.020 0.000 0.894 244 D CB -0.116 40.693 40.800 0.014 0.000 1.067 244 D HN 0.372 nan 8.370 nan 0.000 0.492 245 L N 2.134 123.377 121.223 0.033 0.000 2.354 245 L HA 0.647 4.987 4.340 0.000 0.000 0.264 245 L C 0.369 177.265 176.870 0.045 0.000 1.008 245 L CA -1.517 53.349 54.840 0.043 0.000 0.819 245 L CB 1.847 43.938 42.059 0.054 0.000 1.339 245 L HN 0.322 nan 8.230 nan 0.000 0.420 246 A N 2.234 125.087 122.820 0.055 0.000 2.540 246 A HA 0.256 4.576 4.320 0.000 0.000 0.239 246 A C -1.755 175.866 177.584 0.061 0.000 1.061 246 A CA -0.717 51.356 52.037 0.059 0.000 0.758 246 A CB -0.218 18.827 19.000 0.076 0.000 0.991 246 A HN 0.636 nan 8.150 nan 0.000 0.502 247 P HA -0.205 nan 4.420 nan 0.000 0.217 247 P C 1.317 178.641 177.300 0.040 0.000 1.148 247 P CA 1.620 64.742 63.100 0.037 0.000 0.828 247 P CB 0.218 31.934 31.700 0.028 0.000 0.783 248 E N -0.493 119.747 120.200 0.066 0.000 2.118 248 E HA -0.202 4.148 4.350 0.000 0.000 0.195 248 E C 1.863 178.517 176.600 0.090 0.000 0.992 248 E CA 1.189 57.640 56.400 0.086 0.000 0.804 248 E CB -0.389 29.418 29.700 0.178 0.000 0.741 248 E HN 0.116 nan 8.360 nan 0.000 0.458 249 A N 1.086 123.984 122.820 0.130 0.000 1.968 249 A HA -0.104 4.216 4.320 0.000 0.000 0.217 249 A C 2.061 179.685 177.584 0.066 0.000 1.169 249 A CA 0.809 52.931 52.037 0.142 0.000 0.638 249 A CB -0.277 18.810 19.000 0.145 0.000 0.812 249 A HN 0.146 nan 8.150 nan 0.000 0.446 250 R N -0.812 119.717 120.500 0.048 0.000 2.091 250 R HA -0.198 4.142 4.340 0.000 0.000 0.238 250 R C 2.420 178.719 176.300 -0.002 0.000 1.136 250 R CA 1.770 57.890 56.100 0.034 0.000 0.959 250 R CB -0.312 30.005 30.300 0.028 0.000 0.856 250 R HN 0.662 nan 8.270 nan 0.000 0.437 251 Q N 0.622 120.399 119.800 -0.038 0.000 2.119 251 Q HA -0.047 4.293 4.340 0.000 0.000 0.201 251 Q C 1.887 177.794 176.000 -0.155 0.000 0.972 251 Q CA 1.732 57.481 55.803 -0.090 0.000 0.847 251 Q CB -0.056 28.616 28.738 -0.110 0.000 0.903 251 Q HN 0.342 nan 8.270 nan 0.000 0.433 252 A N -0.076 122.616 122.820 -0.213 0.000 1.968 252 A HA -0.040 4.280 4.320 0.000 0.000 0.217 252 A C 2.032 179.530 177.584 -0.143 0.000 1.169 252 A CA 1.013 52.852 52.037 -0.332 0.000 0.638 252 A CB -0.512 18.135 19.000 -0.589 0.000 0.812 252 A HN 0.461 nan 8.150 nan 0.000 0.446 253 I N -0.425 120.130 120.570 -0.026 0.000 2.202 253 I HA -0.260 3.910 4.170 0.000 0.000 0.242 253 I C 2.522 178.675 176.117 0.059 0.000 1.091 253 I CA 1.892 63.236 61.300 0.073 0.000 1.368 253 I CB -0.211 37.870 38.000 0.133 0.000 1.058 253 I HN 0.381 nan 8.210 nan 0.000 0.410 254 K N 0.605 121.016 120.400 0.019 0.000 2.032 254 K HA -0.232 4.088 4.320 0.000 0.000 0.209 254 K C 2.345 178.917 176.600 -0.047 0.000 1.048 254 K CA 2.032 58.320 56.287 0.002 0.000 0.927 254 K CB -0.224 32.269 32.500 -0.011 0.000 0.712 254 K HN 0.100 nan 8.250 nan 0.000 0.441 255 S N 0.315 115.956 115.700 -0.098 0.000 2.359 255 S HA -0.106 4.364 4.470 0.000 0.000 0.224 255 S C 1.882 176.378 174.600 -0.173 0.000 1.035 255 S CA 1.383 59.502 58.200 -0.135 0.000 1.018 255 S CB -0.277 62.813 63.200 -0.184 0.000 0.876 255 S HN 0.377 nan 8.310 nan 0.000 0.448 256 L N 0.642 121.730 121.223 -0.225 0.000 2.201 256 L HA -0.055 4.285 4.340 0.000 0.000 0.212 256 L C 2.698 179.227 176.870 -0.567 0.000 1.105 256 L CA 1.290 55.872 54.840 -0.431 0.000 0.775 256 L CB -0.757 41.004 42.059 -0.496 0.000 0.913 256 L HN 0.325 nan 8.230 nan 0.000 0.440 257 T N -1.084 113.349 114.554 -0.202 0.000 2.701 257 T HA -0.131 4.219 4.350 0.000 0.000 0.263 257 T C 1.790 176.481 174.700 -0.015 0.000 1.040 257 T CA 1.062 63.179 62.100 0.029 0.000 1.147 257 T CB -0.063 68.901 68.868 0.160 0.000 0.865 257 T HN 0.241 nan 8.240 nan 0.000 0.426 258 E N 1.338 121.515 120.200 -0.038 0.000 2.051 258 E HA -0.065 4.285 4.350 0.000 0.000 0.192 258 E C 2.399 178.973 176.600 -0.043 0.000 0.991 258 E CA 1.217 57.601 56.400 -0.027 0.000 0.799 258 E CB -0.216 29.465 29.700 -0.032 0.000 0.748 258 E HN 0.446 nan 8.360 nan 0.000 0.449 259 R N -0.551 119.893 120.500 -0.093 0.000 2.161 259 R HA 0.062 4.402 4.340 0.000 0.000 0.213 259 R C 2.019 178.254 176.300 -0.108 0.000 1.055 259 R CA 0.519 56.567 56.100 -0.088 0.000 0.996 259 R CB 0.119 30.358 30.300 -0.101 0.000 0.901 259 R HN 0.065 nan 8.270 nan 0.000 0.456 260 L N -2.133 118.978 121.223 -0.187 0.000 2.641 260 L HA 0.173 4.513 4.340 0.000 0.000 0.207 260 L C 1.318 178.174 176.870 -0.022 0.000 1.049 260 L CA 0.770 55.511 54.840 -0.166 0.000 0.866 260 L CB -0.138 41.753 42.059 -0.281 0.000 1.264 260 L HN -0.105 nan 8.230 nan 0.000 0.483 261 Y N 0.193 120.507 120.300 0.023 0.000 2.200 261 Y HA -0.032 4.518 4.550 -0.000 0.000 0.290 261 Y C 2.573 178.478 175.900 0.008 0.000 1.137 261 Y CA 1.225 59.347 58.100 0.036 0.000 1.163 261 Y CB -0.707 37.796 38.460 0.072 0.000 0.988 261 Y HN 0.108 nan 8.280 nan 0.000 0.518 262 I N -1.203 119.449 120.570 0.138 0.000 2.439 262 I HA -0.009 4.161 4.170 0.000 0.000 0.251 262 I C 1.157 177.278 176.117 0.008 0.000 1.139 262 I CA 1.262 62.601 61.300 0.065 0.000 1.438 262 I CB -0.333 37.699 38.000 0.052 0.000 1.085 262 I HN 0.295 nan 8.210 nan 0.000 0.427 263 G N -0.887 107.897 108.800 -0.027 0.000 2.320 263 G HA2 0.493 4.453 3.960 0.000 0.000 0.296 263 G HA3 0.493 4.453 3.960 0.000 0.000 0.296 263 G C -1.065 173.668 174.900 -0.277 0.000 1.306 263 G CA -0.036 44.974 45.100 -0.150 0.000 0.836 263 G HN 0.369 nan 8.290 nan 0.000 0.517 264 G N -0.974 107.385 108.800 -0.736 0.000 2.321 264 G HA2 0.682 4.642 3.960 0.000 0.000 0.298 264 G HA3 0.682 4.642 3.960 0.000 0.000 0.298 264 G C -3.461 170.840 174.900 -0.999 0.000 1.385 264 G CA -0.022 44.619 45.100 -0.765 0.000 0.856 264 G HN 0.727 nan 8.290 nan 0.000 0.584 265 P HA 0.444 nan 4.420 nan 0.000 0.271 265 P C -0.488 176.735 177.300 -0.128 0.000 1.218 265 P CA -0.097 62.903 63.100 -0.167 0.000 0.780 265 P CB 1.150 32.871 31.700 0.036 0.000 0.901 266 L N 2.085 123.284 121.223 -0.041 0.000 2.334 266 L HA 0.564 4.904 4.340 0.000 0.000 0.276 266 L C 0.534 177.424 176.870 0.033 0.000 1.014 266 L CA -0.227 54.617 54.840 0.008 0.000 0.815 266 L CB 1.820 43.940 42.059 0.101 0.000 1.268 266 L HN 0.299 nan 8.230 nan 0.000 0.428 267 T N 0.972 115.522 114.554 -0.007 0.000 2.916 267 T HA 0.327 4.677 4.350 0.000 0.000 0.298 267 T C -0.479 174.205 174.700 -0.027 0.000 1.031 267 T CA -0.870 61.223 62.100 -0.012 0.000 0.993 267 T CB 1.665 70.510 68.868 -0.039 0.000 1.045 267 T HN 0.681 nan 8.240 nan 0.000 0.454 268 N N 0.578 119.275 118.700 -0.006 0.000 2.364 268 N HA 0.154 4.894 4.740 0.000 0.000 0.264 268 N C 1.463 176.959 175.510 -0.023 0.000 1.263 268 N CA -0.214 52.829 53.050 -0.010 0.000 0.959 268 N CB 0.072 38.560 38.487 0.001 0.000 1.204 268 N HN 0.469 nan 8.380 nan 0.000 0.550 269 S N -0.993 114.702 115.700 -0.008 0.000 2.419 269 S HA -0.106 4.365 4.470 0.000 0.000 0.233 269 S C 1.054 175.647 174.600 -0.011 0.000 1.016 269 S CA 0.673 58.870 58.200 -0.003 0.000 0.974 269 S CB -0.436 62.775 63.200 0.019 0.000 0.786 269 S HN 0.631 nan 8.310 nan 0.000 0.492 270 K N 0.811 121.206 120.400 -0.009 0.000 2.459 270 K HA 0.241 4.562 4.320 0.000 0.000 0.193 270 K C 1.346 177.937 176.600 -0.015 0.000 1.030 270 K CA 0.470 56.751 56.287 -0.010 0.000 1.026 270 K CB -0.124 32.374 32.500 -0.004 0.000 0.809 270 K HN 0.582 nan 8.250 nan 0.000 0.504 271 G N 1.666 110.454 108.800 -0.020 0.000 2.176 271 G HA2 -0.262 3.698 3.960 0.000 0.000 0.232 271 G HA3 -0.262 3.698 3.960 0.000 0.000 0.232 271 G C -0.189 174.707 174.900 -0.007 0.000 0.986 271 G CA -0.268 44.819 45.100 -0.021 0.000 0.643 271 G HN 0.344 nan 8.290 nan 0.000 0.522 272 Q N 0.246 120.047 119.800 0.002 0.000 2.299 272 Q HA 0.313 4.654 4.340 0.000 0.000 0.246 272 Q C 0.325 176.343 176.000 0.030 0.000 0.935 272 Q CA -0.441 55.372 55.803 0.016 0.000 0.887 272 Q CB 0.911 29.660 28.738 0.019 0.000 1.223 272 Q HN 0.400 nan 8.270 nan 0.000 0.439 273 N N 1.490 120.216 118.700 0.043 0.000 2.405 273 N HA 0.014 4.754 4.740 0.000 0.000 0.260 273 N C -0.194 175.377 175.510 0.101 0.000 1.152 273 N CA -0.449 52.641 53.050 0.066 0.000 0.948 273 N CB 0.468 38.995 38.487 0.068 0.000 1.111 273 N HN 0.588 nan 8.380 nan 0.000 0.485 274 C N 2.998 122.379 119.300 0.134 0.000 2.634 274 C HA 0.371 4.831 4.460 0.000 0.000 0.268 274 C C 1.287 176.497 174.990 0.367 0.000 1.322 274 C CA 0.472 59.626 59.018 0.227 0.000 1.737 274 C CB -1.196 26.683 27.740 0.232 0.000 1.976 274 C HN 0.978 nan 8.230 nan 0.000 0.547 275 G N -1.319 107.621 108.800 0.233 0.000 2.347 275 G HA2 0.229 4.189 3.960 0.000 0.000 0.224 275 G HA3 0.229 4.189 3.960 0.000 0.000 0.224 275 G C -1.981 172.989 174.900 0.117 0.000 1.318 275 G CA -0.406 44.793 45.100 0.164 0.000 1.016 275 G HN 0.052 nan 8.290 nan 0.000 0.469 276 Y N 0.909 121.125 120.300 -0.140 0.000 2.470 276 Y HA 0.742 5.292 4.550 0.000 0.000 0.341 276 Y C -0.024 175.751 175.900 -0.209 0.000 1.021 276 Y CA -0.827 57.195 58.100 -0.130 0.000 1.025 276 Y CB 1.900 40.290 38.460 -0.117 0.000 1.266 276 Y HN 0.699 nan 8.280 nan 0.000 0.448 277 R N 5.050 125.308 120.500 -0.403 0.000 2.460 277 R HA 0.549 4.889 4.340 0.000 0.000 0.303 277 R C -0.757 175.327 176.300 -0.359 0.000 0.968 277 R CA -0.583 55.252 56.100 -0.442 0.000 0.889 277 R CB 0.952 31.071 30.300 -0.301 0.000 1.123 277 R HN 0.937 nan 8.270 nan 0.000 0.455 278 R N 3.083 123.365 120.500 -0.363 0.000 2.659 278 R HA 0.214 4.554 4.340 0.000 0.000 0.418 278 R C -0.581 175.574 176.300 -0.242 0.000 1.076 278 R CA -0.307 55.679 56.100 -0.189 0.000 1.093 278 R CB 0.466 30.699 30.300 -0.112 0.000 1.400 278 R HN 0.772 nan 8.270 nan 0.000 0.583 279 C N -1.867 117.239 119.300 -0.323 0.000 3.318 279 C HA 0.603 5.063 4.460 0.000 0.000 0.329 279 C C -0.245 174.664 174.990 -0.134 0.000 1.449 279 C CA -1.602 57.269 59.018 -0.244 0.000 1.397 279 C CB 1.417 28.940 27.740 -0.362 0.000 1.810 279 C HN 0.380 nan 8.230 nan 0.000 0.449 280 R N 1.284 121.760 120.500 -0.041 0.000 2.494 280 R HA 0.408 4.748 4.340 0.000 0.000 0.291 280 R C 0.233 176.584 176.300 0.084 0.000 0.953 280 R CA 1.140 57.270 56.100 0.050 0.000 1.098 280 R CB -0.303 30.063 30.300 0.110 0.000 0.911 280 R HN 1.244 nan 8.270 nan 0.000 0.407 281 A N 3.590 126.474 122.820 0.107 0.000 2.363 281 A HA 0.234 4.554 4.320 0.000 0.000 0.270 281 A C 1.111 178.794 177.584 0.164 0.000 1.121 281 A CA 0.123 52.248 52.037 0.147 0.000 0.800 281 A CB 0.559 19.651 19.000 0.154 0.000 1.052 281 A HN 1.021 nan 8.150 nan 0.000 0.493 282 S N 1.992 117.804 115.700 0.186 0.000 2.436 282 S HA 0.065 4.535 4.470 0.000 0.000 0.228 282 S C 1.113 175.811 174.600 0.163 0.000 1.014 282 S CA 0.831 59.135 58.200 0.174 0.000 0.950 282 S CB -0.098 63.210 63.200 0.181 0.000 0.784 282 S HN 1.320 nan 8.310 nan 0.000 0.504 283 G N 2.118 111.039 108.800 0.200 0.000 4.420 283 G HA2 0.534 4.494 3.960 0.000 0.000 0.299 283 G HA3 0.534 4.494 3.960 0.000 0.000 0.299 283 G C -0.336 174.687 174.900 0.206 0.000 1.343 283 G CA -0.115 45.104 45.100 0.199 0.000 1.272 283 G HN 0.750 nan 8.290 nan 0.000 0.610 284 V N -1.714 118.300 119.914 0.167 0.000 3.007 284 V HA 0.541 4.661 4.120 0.000 0.000 0.311 284 V C 1.161 177.320 176.094 0.109 0.000 1.120 284 V CA -0.997 61.413 62.300 0.183 0.000 0.980 284 V CB 1.741 33.727 31.823 0.272 0.000 1.033 284 V HN 0.135 nan 8.190 nan 0.000 0.429 285 L N 2.928 124.228 121.223 0.128 0.000 2.127 285 L HA -0.048 4.292 4.340 0.000 0.000 0.211 285 L C 2.190 179.065 176.870 0.009 0.000 1.089 285 L CA 3.139 58.038 54.840 0.099 0.000 0.757 285 L CB -0.583 41.563 42.059 0.145 0.000 0.899 285 L HN 1.115 nan 8.230 nan 0.000 0.434 286 T N -5.934 108.544 114.554 -0.126 0.000 3.188 286 T HA 0.045 4.395 4.350 0.000 0.000 0.250 286 T C 1.452 176.086 174.700 -0.110 0.000 1.077 286 T CA 0.600 62.581 62.100 -0.197 0.000 0.967 286 T CB -0.654 67.948 68.868 -0.443 0.000 1.006 286 T HN 0.277 nan 8.240 nan 0.000 0.552 287 T N 1.694 116.221 114.554 -0.044 0.000 2.737 287 T HA -0.109 4.241 4.350 0.000 0.000 0.265 287 T C 2.218 176.951 174.700 0.055 0.000 1.038 287 T CA 1.594 63.710 62.100 0.026 0.000 1.144 287 T CB -0.513 68.397 68.868 0.070 0.000 0.866 287 T HN 0.557 nan 8.240 nan 0.000 0.434 288 S N 0.137 115.851 115.700 0.024 0.000 2.345 288 S HA -0.152 4.318 4.470 0.000 0.000 0.220 288 S C 2.462 177.116 174.600 0.091 0.000 1.031 288 S CA 1.493 59.716 58.200 0.038 0.000 0.996 288 S CB -0.966 62.159 63.200 -0.124 0.000 0.882 288 S HN 0.673 nan 8.310 nan 0.000 0.445 289 C N 1.289 120.600 119.300 0.018 0.000 2.440 289 C HA 0.184 4.644 4.460 0.000 0.000 0.278 289 C C 2.764 177.798 174.990 0.073 0.000 1.295 289 C CA 0.991 60.026 59.018 0.029 0.000 1.738 289 C CB -1.810 25.895 27.740 -0.058 0.000 1.987 289 C HN 0.708 nan 8.230 nan 0.000 0.492 290 G N 0.431 109.283 108.800 0.087 0.000 2.394 290 G HA2 -0.133 3.827 3.960 0.000 0.000 0.215 290 G HA3 -0.133 3.827 3.960 0.000 0.000 0.215 290 G C 1.545 176.534 174.900 0.148 0.000 1.165 290 G CA 0.790 45.953 45.100 0.105 0.000 0.784 290 G HN 0.560 nan 8.290 nan 0.000 0.535 291 N N 0.704 119.507 118.700 0.172 0.000 2.084 291 N HA -0.093 4.647 4.740 0.000 0.000 0.190 291 N C 2.450 178.023 175.510 0.106 0.000 1.030 291 N CA 1.711 54.901 53.050 0.233 0.000 0.849 291 N CB -0.870 37.680 38.487 0.105 0.000 1.012 291 N HN 0.232 nan 8.380 nan 0.000 0.423 292 T N 2.176 116.782 114.554 0.086 0.000 2.635 292 T HA -0.105 4.245 4.350 0.000 0.000 0.267 292 T C 2.157 176.931 174.700 0.124 0.000 1.040 292 T CA 0.935 63.096 62.100 0.102 0.000 1.156 292 T CB -0.488 68.500 68.868 0.200 0.000 0.863 292 T HN 0.152 nan 8.240 nan 0.000 0.430 293 L N 0.528 121.802 121.223 0.085 0.000 2.042 293 L HA -0.145 4.195 4.340 0.000 0.000 0.210 293 L C 2.951 179.901 176.870 0.134 0.000 1.076 293 L CA 1.332 56.203 54.840 0.051 0.000 0.749 293 L CB -0.992 41.057 42.059 -0.017 0.000 0.893 293 L HN 0.315 nan 8.230 nan 0.000 0.432 294 T N -1.602 113.063 114.554 0.185 0.000 2.812 294 T HA -0.202 4.148 4.350 0.000 0.000 0.264 294 T C 1.987 176.878 174.700 0.318 0.000 1.042 294 T CA 1.352 63.596 62.100 0.239 0.000 1.140 294 T CB -0.370 68.682 68.868 0.307 0.000 0.870 294 T HN 0.459 nan 8.240 nan 0.000 0.445 295 C N 0.647 120.180 119.300 0.389 0.000 2.446 295 C HA -0.045 4.415 4.460 0.000 0.000 0.277 295 C C 2.385 177.517 174.990 0.237 0.000 1.275 295 C CA 0.362 59.588 59.018 0.346 0.000 1.727 295 C CB -1.374 26.448 27.740 0.136 0.000 2.010 295 C HN 0.669 nan 8.230 nan 0.000 0.486 296 Y N 0.766 121.121 120.300 0.091 0.000 2.293 296 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 296 Y C 2.121 178.038 175.900 0.029 0.000 1.137 296 Y CA 1.869 60.003 58.100 0.056 0.000 1.202 296 Y CB -0.280 38.198 38.460 0.030 0.000 0.990 296 Y HN 0.359 nan 8.280 nan 0.000 0.537 297 L N 0.805 122.151 121.223 0.206 0.000 2.044 297 L HA -0.079 4.261 4.340 0.000 0.000 0.205 297 L C 2.092 178.919 176.870 -0.072 0.000 1.075 297 L CA 1.834 56.691 54.840 0.028 0.000 0.747 297 L CB -0.804 41.220 42.059 -0.058 0.000 0.903 297 L HN 0.028 nan 8.230 nan 0.000 0.435 298 K N -0.410 119.993 120.400 0.006 0.000 2.057 298 K HA -0.054 4.266 4.320 0.000 0.000 0.207 298 K C 2.044 178.671 176.600 0.045 0.000 1.049 298 K CA 1.349 57.636 56.287 -0.001 0.000 0.931 298 K CB -0.308 32.267 32.500 0.126 0.000 0.714 298 K HN 0.508 nan 8.250 nan 0.000 0.440 299 A N 0.661 123.496 122.820 0.026 0.000 1.930 299 A HA -0.066 4.254 4.320 0.000 0.000 0.215 299 A C 2.088 179.716 177.584 0.073 0.000 1.176 299 A CA 1.353 53.424 52.037 0.056 0.000 0.632 299 A CB -0.293 18.829 19.000 0.203 0.000 0.819 299 A HN 0.173 nan 8.150 nan 0.000 0.445 300 S N 0.616 116.245 115.700 -0.118 0.000 2.382 300 S HA -0.056 4.414 4.470 0.000 0.000 0.228 300 S C 2.193 176.766 174.600 -0.045 0.000 1.027 300 S CA 1.171 59.274 58.200 -0.162 0.000 0.991 300 S CB -0.414 62.571 63.200 -0.359 0.000 0.823 300 S HN 0.767 nan 8.310 nan 0.000 0.469 301 A N 1.618 124.434 122.820 -0.008 0.000 1.897 301 A HA 0.279 4.599 4.320 0.000 0.000 0.215 301 A C 2.369 180.029 177.584 0.127 0.000 1.181 301 A CA 1.423 53.512 52.037 0.086 0.000 0.620 301 A CB -1.021 18.045 19.000 0.109 0.000 0.821 301 A HN 0.516 nan 8.150 nan 0.000 0.443 302 A N -0.913 121.987 122.820 0.134 0.000 1.930 302 A HA -0.135 4.185 4.320 0.000 0.000 0.217 302 A C 2.262 179.901 177.584 0.092 0.000 1.175 302 A CA 1.546 53.552 52.037 -0.051 0.000 0.627 302 A CB -1.276 17.371 19.000 -0.588 0.000 0.815 302 A HN 0.580 nan 8.150 nan 0.000 0.443 303 C N -0.704 118.753 119.300 0.262 0.000 2.401 303 C HA -0.138 4.322 4.460 0.000 0.000 0.276 303 C C 2.882 177.889 174.990 0.029 0.000 1.233 303 C CA 1.261 60.423 59.018 0.239 0.000 1.753 303 C CB -1.361 26.472 27.740 0.156 0.000 2.029 303 C HN 0.603 nan 8.230 nan 0.000 0.478 304 R N 0.926 121.363 120.500 -0.104 0.000 2.081 304 R HA -0.085 4.255 4.340 0.000 0.000 0.235 304 R C 2.431 178.465 176.300 -0.443 0.000 1.131 304 R CA 1.542 57.454 56.100 -0.314 0.000 0.960 304 R CB -0.530 29.483 30.300 -0.478 0.000 0.856 304 R HN 0.558 nan 8.270 nan 0.000 0.436 305 A N 1.536 124.121 122.820 -0.392 0.000 1.883 305 A HA -0.135 4.185 4.320 0.000 0.000 0.217 305 A C 2.384 179.943 177.584 -0.041 0.000 1.186 305 A CA 1.771 53.720 52.037 -0.147 0.000 0.624 305 A CB -0.718 18.261 19.000 -0.035 0.000 0.822 305 A HN 0.396 nan 8.150 nan 0.000 0.444 306 A N -1.661 121.160 122.820 0.003 0.000 2.070 306 A HA 0.005 4.325 4.320 0.000 0.000 0.220 306 A C 1.295 178.892 177.584 0.022 0.000 1.159 306 A CA 1.610 53.675 52.037 0.047 0.000 0.656 306 A CB -0.426 18.662 19.000 0.146 0.000 0.800 306 A HN 0.555 nan 8.150 nan 0.000 0.453 307 K N -2.183 118.216 120.400 -0.002 0.000 3.391 307 K HA -0.158 4.162 4.320 0.000 0.000 0.307 307 K C -0.639 175.963 176.600 0.004 0.000 1.304 307 K CA 0.635 56.921 56.287 -0.003 0.000 0.904 307 K CB -2.230 30.274 32.500 0.007 0.000 1.293 307 K HN 0.545 nan 8.250 nan 0.000 0.470 308 L N 2.057 123.288 121.223 0.015 0.000 2.506 308 L HA -0.046 4.294 4.340 0.000 0.000 0.281 308 L C 1.141 178.011 176.870 -0.001 0.000 1.228 308 L CA 0.579 55.426 54.840 0.013 0.000 0.850 308 L CB 0.120 42.200 42.059 0.034 0.000 1.110 308 L HN 0.136 nan 8.230 nan 0.000 0.496 309 Q N 1.433 121.227 119.800 -0.010 0.000 2.337 309 Q HA 0.284 4.624 4.340 0.000 0.000 0.266 309 Q C -0.670 175.312 176.000 -0.030 0.000 1.023 309 Q CA -0.918 54.874 55.803 -0.017 0.000 0.829 309 Q CB 2.117 30.845 28.738 -0.017 0.000 1.306 309 Q HN 0.546 nan 8.270 nan 0.000 0.449 310 D N 0.643 121.026 120.400 -0.028 0.000 2.716 310 D HA -0.142 4.498 4.640 0.000 0.000 0.239 310 D C -1.228 175.044 176.300 -0.046 0.000 1.125 310 D CA 0.177 54.156 54.000 -0.036 0.000 0.681 310 D CB -1.056 39.714 40.800 -0.050 0.000 1.070 310 D HN 0.689 nan 8.370 nan 0.000 0.432 311 C N 0.742 120.021 119.300 -0.035 0.000 2.585 311 C HA 0.471 4.931 4.460 0.000 0.000 0.406 311 C C 0.867 175.834 174.990 -0.037 0.000 1.312 311 C CA 0.002 58.992 59.018 -0.046 0.000 1.924 311 C CB 0.362 28.079 27.740 -0.038 0.000 2.578 311 C HN 0.394 nan 8.230 nan 0.000 0.580 312 T N 6.388 120.910 114.554 -0.054 0.000 2.833 312 T HA 0.417 4.767 4.350 0.000 0.000 0.297 312 T C -0.179 174.510 174.700 -0.018 0.000 1.015 312 T CA -0.282 61.813 62.100 -0.009 0.000 0.963 312 T CB 0.677 69.528 68.868 -0.028 0.000 0.955 312 T HN 0.533 nan 8.240 nan 0.000 0.449 313 M N 3.091 122.705 119.600 0.024 0.000 2.359 313 M HA 0.644 5.124 4.480 0.000 0.000 0.322 313 M C -0.878 175.501 176.300 0.131 0.000 1.166 313 M CA -1.084 54.221 55.300 0.009 0.000 1.067 313 M CB 1.345 33.920 32.600 -0.041 0.000 1.523 313 M HN 0.367 nan 8.290 nan 0.000 0.467 314 L N 2.258 123.531 121.223 0.083 0.000 2.482 314 L HA 0.627 4.967 4.340 0.000 0.000 0.269 314 L C -1.607 175.273 176.870 0.017 0.000 0.967 314 L CA -0.402 54.503 54.840 0.108 0.000 0.851 314 L CB 1.844 43.987 42.059 0.139 0.000 1.242 314 L HN 0.502 nan 8.230 nan 0.000 0.404 315 V N 4.098 124.015 119.914 0.004 0.000 2.588 315 V HA 0.608 4.728 4.120 0.000 0.000 0.304 315 V C -0.806 175.137 176.094 -0.252 0.000 1.042 315 V CA -0.614 61.659 62.300 -0.045 0.000 0.877 315 V CB 2.005 33.891 31.823 0.104 0.000 0.996 315 V HN 0.799 nan 8.190 nan 0.000 0.425 316 N N 3.487 121.975 118.700 -0.354 0.000 2.617 316 N HA 0.618 5.359 4.740 0.000 0.000 0.263 316 N C 0.590 175.935 175.510 -0.275 0.000 1.074 316 N CA 0.483 53.107 53.050 -0.711 0.000 0.841 316 N CB 1.758 39.734 38.487 -0.852 0.000 1.221 316 N HN 1.066 nan 8.380 nan 0.000 0.529 317 G N 2.516 111.285 108.800 -0.052 0.000 2.629 317 G HA2 -0.417 3.543 3.960 0.000 0.000 0.313 317 G HA3 -0.417 3.543 3.960 0.000 0.000 0.313 317 G C 0.577 175.288 174.900 -0.315 0.000 1.217 317 G CA 0.882 45.959 45.100 -0.038 0.000 0.994 317 G HN 0.637 nan 8.290 nan 0.000 0.549 318 D N 1.267 121.390 120.400 -0.462 0.000 2.349 318 D HA 0.100 4.741 4.640 0.000 0.000 0.224 318 D C 0.443 176.598 176.300 -0.241 0.000 1.029 318 D CA 0.845 54.396 54.000 -0.749 0.000 0.879 318 D CB -0.134 40.267 40.800 -0.664 0.000 0.906 318 D HN 0.423 nan 8.370 nan 0.000 0.528 319 D N 0.596 120.910 120.400 -0.143 0.000 2.295 319 D HA 0.275 4.915 4.640 0.000 0.000 0.248 319 D C -1.023 175.252 176.300 -0.042 0.000 1.154 319 D CA -0.540 53.426 54.000 -0.056 0.000 0.857 319 D CB 1.093 41.858 40.800 -0.058 0.000 1.117 319 D HN 0.035 nan 8.370 nan 0.000 0.468 320 L N 5.184 126.425 121.223 0.030 0.000 2.385 320 L HA 0.513 4.853 4.340 0.000 0.000 0.273 320 L C -1.617 175.240 176.870 -0.021 0.000 0.990 320 L CA -0.762 54.100 54.840 0.037 0.000 0.821 320 L CB 1.854 44.004 42.059 0.152 0.000 1.279 320 L HN 0.139 nan 8.230 nan 0.000 0.412 321 V N 6.064 125.921 119.914 -0.095 0.000 2.638 321 V HA 0.795 4.915 4.120 0.000 0.000 0.306 321 V C -1.438 174.479 176.094 -0.295 0.000 1.052 321 V CA -0.351 61.830 62.300 -0.198 0.000 0.885 321 V CB 2.298 34.044 31.823 -0.127 0.000 0.999 321 V HN 0.588 nan 8.190 nan 0.000 0.424 322 V N 7.626 127.188 119.914 -0.585 0.000 2.495 322 V HA 0.612 4.732 4.120 0.000 0.000 0.298 322 V C -0.279 175.568 176.094 -0.411 0.000 1.031 322 V CA -0.498 61.450 62.300 -0.586 0.000 0.871 322 V CB 1.720 32.951 31.823 -0.987 0.000 0.988 322 V HN 0.766 nan 8.190 nan 0.000 0.432 323 I N 4.626 125.066 120.570 -0.217 0.000 2.466 323 I HA 0.654 4.824 4.170 0.000 0.000 0.289 323 I C -0.063 175.970 176.117 -0.139 0.000 1.026 323 I CA -0.298 60.924 61.300 -0.130 0.000 1.078 323 I CB 1.767 39.731 38.000 -0.060 0.000 1.249 323 I HN 0.926 nan 8.210 nan 0.000 0.429 324 C N 2.569 121.786 119.300 -0.139 0.000 3.308 324 C HA 0.593 5.053 4.460 0.000 0.000 0.360 324 C C -0.458 174.444 174.990 -0.146 0.000 1.695 324 C CA -0.884 58.065 59.018 -0.115 0.000 1.366 324 C CB 1.715 29.419 27.740 -0.060 0.000 2.121 324 C HN 0.587 nan 8.230 nan 0.000 0.442 325 E N 1.815 121.953 120.200 -0.104 0.000 2.259 325 E HA 0.301 4.651 4.350 0.000 0.000 0.281 325 E C -0.078 176.484 176.600 -0.062 0.000 1.037 325 E CA 0.478 56.818 56.400 -0.100 0.000 0.854 325 E CB 1.647 31.303 29.700 -0.073 0.000 1.051 325 E HN 0.701 nan 8.360 nan 0.000 0.409 326 S N 1.874 117.542 115.700 -0.053 0.000 2.531 326 S HA 0.261 4.731 4.470 0.000 0.000 0.279 326 S C 0.600 175.207 174.600 0.013 0.000 1.305 326 S CA 0.027 58.242 58.200 0.024 0.000 1.058 326 S CB 0.601 63.872 63.200 0.118 0.000 0.899 326 S HN 0.515 nan 8.310 nan 0.000 0.493 327 A N 3.736 126.572 122.820 0.025 0.000 2.387 327 A HA 0.640 4.960 4.320 0.000 0.000 0.234 327 A C 0.963 178.553 177.584 0.010 0.000 1.253 327 A CA 0.229 52.271 52.037 0.009 0.000 0.894 327 A CB -0.851 18.152 19.000 0.006 0.000 0.963 327 A HN 1.869 nan 8.150 nan 0.000 0.508 328 G N -2.193 106.621 108.800 0.022 0.000 2.640 328 G HA2 0.005 3.965 3.960 0.000 0.000 0.686 328 G HA3 0.005 3.965 3.960 0.000 0.000 0.686 328 G C 0.333 175.250 174.900 0.028 0.000 1.229 328 G CA -0.137 44.963 45.100 0.000 0.000 0.796 328 G HN 0.178 nan 8.290 nan 0.000 0.654 329 T N 0.069 114.610 114.554 -0.022 0.000 2.778 329 T HA -0.189 4.161 4.350 0.000 0.000 0.269 329 T C 2.305 177.034 174.700 0.049 0.000 1.050 329 T CA 2.643 64.749 62.100 0.011 0.000 1.137 329 T CB -0.032 68.772 68.868 -0.107 0.000 0.860 329 T HN 0.593 nan 8.240 nan 0.000 0.468 330 Q N 0.566 120.375 119.800 0.016 0.000 2.250 330 Q HA -0.009 4.331 4.340 0.000 0.000 0.200 330 Q C 2.128 178.136 176.000 0.014 0.000 0.941 330 Q CA 0.900 56.711 55.803 0.013 0.000 0.872 330 Q CB 0.099 28.838 28.738 0.001 0.000 0.965 330 Q HN 0.600 nan 8.270 nan 0.000 0.480 331 E N -0.945 119.265 120.200 0.015 0.000 2.447 331 E HA -0.040 4.310 4.350 0.000 0.000 0.195 331 E C 0.433 177.039 176.600 0.011 0.000 1.028 331 E CA 0.498 56.904 56.400 0.010 0.000 0.876 331 E CB 0.163 29.867 29.700 0.006 0.000 0.885 331 E HN 0.286 nan 8.360 nan 0.000 0.500 332 D N 2.160 122.581 120.400 0.034 0.000 2.123 332 D HA 0.012 4.652 4.640 0.000 0.000 0.200 332 D C 1.982 178.267 176.300 -0.024 0.000 0.976 332 D CA 1.827 55.842 54.000 0.026 0.000 0.831 332 D CB -0.222 40.648 40.800 0.116 0.000 0.974 332 D HN 0.273 nan 8.370 nan 0.000 0.469 333 A N 1.030 123.853 122.820 0.004 0.000 1.902 333 A HA -0.062 4.258 4.320 0.000 0.000 0.217 333 A C 2.277 179.838 177.584 -0.037 0.000 1.181 333 A CA 2.228 54.252 52.037 -0.022 0.000 0.623 333 A CB -0.721 18.285 19.000 0.008 0.000 0.818 333 A HN 0.230 nan 8.150 nan 0.000 0.443 334 A N -0.720 122.088 122.820 -0.019 0.000 1.877 334 A HA -0.059 4.261 4.320 0.000 0.000 0.216 334 A C 2.453 180.023 177.584 -0.023 0.000 1.186 334 A CA 2.018 54.045 52.037 -0.016 0.000 0.620 334 A CB -0.922 18.074 19.000 -0.007 0.000 0.822 334 A HN 0.438 nan 8.150 nan 0.000 0.443 335 S N -0.003 115.679 115.700 -0.030 0.000 2.370 335 S HA -0.114 4.356 4.470 0.000 0.000 0.226 335 S C 1.828 176.398 174.600 -0.051 0.000 1.033 335 S CA 1.447 59.630 58.200 -0.029 0.000 1.011 335 S CB -0.452 62.730 63.200 -0.030 0.000 0.852 335 S HN 0.499 nan 8.310 nan 0.000 0.457 336 L N 0.764 121.896 121.223 -0.152 0.000 2.083 336 L HA -0.113 4.227 4.340 0.000 0.000 0.209 336 L C 2.682 179.529 176.870 -0.039 0.000 1.083 336 L CA 1.336 56.027 54.840 -0.248 0.000 0.752 336 L CB -0.615 41.189 42.059 -0.425 0.000 0.899 336 L HN 0.284 nan 8.230 nan 0.000 0.433 337 R N -0.401 120.083 120.500 -0.027 0.000 2.081 337 R HA -0.131 4.209 4.340 0.000 0.000 0.235 337 R C 2.262 178.573 176.300 0.019 0.000 1.131 337 R CA 1.249 57.354 56.100 0.008 0.000 0.960 337 R CB -0.255 30.041 30.300 -0.005 0.000 0.856 337 R HN 0.193 nan 8.270 nan 0.000 0.436 338 V N 0.439 120.363 119.914 0.017 0.000 2.358 338 V HA -0.235 3.885 4.120 0.000 0.000 0.246 338 V C 1.885 177.988 176.094 0.015 0.000 1.047 338 V CA 1.635 63.940 62.300 0.008 0.000 1.035 338 V CB -0.608 31.221 31.823 0.010 0.000 0.658 338 V HN 0.241 nan 8.190 nan 0.000 0.452 339 F N 1.813 121.707 119.950 -0.092 0.000 2.091 339 F HA -0.260 4.267 4.527 -0.000 0.000 0.299 339 F C 2.411 178.139 175.800 -0.120 0.000 1.103 339 F CA 2.434 60.374 58.000 -0.100 0.000 1.228 339 F CB -0.541 38.399 39.000 -0.099 0.000 0.984 339 F HN 0.123 nan 8.300 nan 0.000 0.477 340 T N -0.444 114.154 114.554 0.074 0.000 2.867 340 T HA -0.147 4.203 4.350 0.000 0.000 0.268 340 T C 1.683 176.361 174.700 -0.038 0.000 1.057 340 T CA 1.533 63.688 62.100 0.092 0.000 1.136 340 T CB -0.261 68.754 68.868 0.245 0.000 0.874 340 T HN 0.361 nan 8.240 nan 0.000 0.466 341 E N 0.897 121.054 120.200 -0.070 0.000 2.072 341 E HA 0.036 4.386 4.350 0.000 0.000 0.190 341 E C 2.501 178.972 176.600 -0.215 0.000 0.982 341 E CA 0.888 57.226 56.400 -0.103 0.000 0.803 341 E CB -0.176 29.479 29.700 -0.074 0.000 0.755 341 E HN 0.453 nan 8.360 nan 0.000 0.453 342 A N 0.948 123.585 122.820 -0.305 0.000 1.877 342 A HA -0.189 4.131 4.320 0.000 0.000 0.216 342 A C 2.121 179.278 177.584 -0.711 0.000 1.186 342 A CA 1.248 52.958 52.037 -0.544 0.000 0.620 342 A CB -0.345 18.375 19.000 -0.466 0.000 0.822 342 A HN 0.145 nan 8.150 nan 0.000 0.443 343 M N -0.114 119.169 119.600 -0.528 0.000 2.149 343 M HA -0.123 4.357 4.480 0.000 0.000 0.261 343 M C 2.150 178.370 176.300 -0.134 0.000 1.064 343 M CA 2.046 57.145 55.300 -0.336 0.000 1.102 343 M CB -1.897 30.375 32.600 -0.545 0.000 1.369 343 M HN 0.471 nan 8.290 nan 0.000 0.408 344 T N -0.039 114.436 114.554 -0.131 0.000 2.777 344 T HA -0.103 4.247 4.350 0.000 0.000 0.266 344 T C 1.949 176.592 174.700 -0.094 0.000 1.040 344 T CA 1.067 63.131 62.100 -0.060 0.000 1.141 344 T CB -0.189 68.652 68.868 -0.045 0.000 0.868 344 T HN 0.394 nan 8.240 nan 0.000 0.444 345 R N 0.050 120.428 120.500 -0.204 0.000 2.120 345 R HA -0.043 4.297 4.340 0.000 0.000 0.234 345 R C 1.505 177.757 176.300 -0.081 0.000 1.123 345 R CA 0.996 56.982 56.100 -0.189 0.000 0.975 345 R CB -0.255 29.866 30.300 -0.298 0.000 0.866 345 R HN 0.412 nan 8.270 nan 0.000 0.446 346 Y N 0.422 120.667 120.300 -0.092 0.000 2.502 346 Y HA 0.083 4.633 4.550 -0.000 0.000 0.295 346 Y C 0.747 176.599 175.900 -0.080 0.000 1.193 346 Y CA -0.490 57.546 58.100 -0.108 0.000 1.295 346 Y CB -0.423 37.994 38.460 -0.073 0.000 1.059 346 Y HN -0.045 nan 8.280 nan 0.000 0.514 347 S N 0.366 116.109 115.700 0.071 0.000 3.727 347 S HA -0.064 4.406 4.470 0.000 0.000 0.444 347 S C -0.069 174.557 174.600 0.043 0.000 0.867 347 S CA 0.498 58.725 58.200 0.045 0.000 1.324 347 S CB -1.341 61.876 63.200 0.028 0.000 0.890 347 S HN 0.810 nan 8.310 nan 0.000 0.599 348 A N 2.847 125.711 122.820 0.073 0.000 3.426 348 A HA 0.534 4.854 4.320 0.000 0.000 0.222 348 A C -2.433 175.286 177.584 0.225 0.000 1.090 348 A CA -0.418 51.700 52.037 0.134 0.000 1.026 348 A CB 0.831 19.942 19.000 0.186 0.000 1.342 348 A HN 0.481 nan 8.150 nan 0.000 0.695 349 P HA 0.306 nan 4.420 nan 0.000 0.272 349 P C -2.787 174.570 177.300 0.095 0.000 1.230 349 P CA -0.912 62.254 63.100 0.111 0.000 0.788 349 P CB 0.344 32.039 31.700 -0.009 0.000 0.949 350 P HA 0.077 nan 4.420 nan 0.000 0.274 350 P C 0.658 177.880 177.300 -0.129 0.000 1.237 350 P CA 0.119 63.089 63.100 -0.217 0.000 0.793 350 P CB 0.634 32.214 31.700 -0.200 0.000 0.977 351 G N 1.041 109.752 108.800 -0.149 0.000 2.682 351 G HA2 0.018 3.978 3.960 0.000 0.000 0.221 351 G HA3 0.018 3.978 3.960 0.000 0.000 0.221 351 G C -0.070 174.785 174.900 -0.075 0.000 1.386 351 G CA 0.106 45.160 45.100 -0.076 0.000 0.909 351 G HN 0.447 nan 8.290 nan 0.000 0.558 352 D N 2.193 122.546 120.400 -0.079 0.000 2.348 352 D HA 0.302 4.942 4.640 0.000 0.000 0.253 352 D C -2.304 173.950 176.300 -0.077 0.000 1.161 352 D CA -0.853 53.112 54.000 -0.058 0.000 0.876 352 D CB 1.440 42.219 40.800 -0.036 0.000 1.160 352 D HN -0.018 nan 8.370 nan 0.000 0.459 353 P HA 0.091 nan 4.420 nan 0.000 0.264 353 P C -2.239 175.062 177.300 0.002 0.000 1.193 353 P CA -0.834 62.255 63.100 -0.019 0.000 0.763 353 P CB -0.105 31.592 31.700 -0.005 0.000 0.810 354 P HA 0.054 nan 4.420 nan 0.000 0.269 354 P C -0.741 176.558 177.300 -0.002 0.000 1.217 354 P CA 0.229 63.375 63.100 0.077 0.000 0.783 354 P CB 0.549 32.330 31.700 0.135 0.000 0.898 355 Q N 1.612 121.424 119.800 0.019 0.000 2.263 355 Q HA 0.407 4.747 4.340 0.000 0.000 0.266 355 Q C -2.685 173.318 176.000 0.005 0.000 1.002 355 Q CA -1.857 53.950 55.803 0.006 0.000 0.790 355 Q CB 1.969 30.726 28.738 0.031 0.000 1.272 355 Q HN 0.242 nan 8.270 nan 0.000 0.435 356 P HA 0.124 nan 4.420 nan 0.000 0.271 356 P C -1.031 176.175 177.300 -0.157 0.000 1.220 356 P CA -0.056 62.974 63.100 -0.116 0.000 0.768 356 P CB 0.816 32.469 31.700 -0.079 0.000 0.848 357 E N 2.241 122.280 120.200 -0.267 0.000 2.266 357 E HA 0.261 4.611 4.350 0.000 0.000 0.268 357 E C -0.670 175.756 176.600 -0.291 0.000 0.879 357 E CA -0.389 55.911 56.400 -0.167 0.000 0.762 357 E CB 1.668 31.353 29.700 -0.026 0.000 1.199 357 E HN 0.446 nan 8.360 nan 0.000 0.422 358 Y N -0.236 120.209 120.300 0.241 0.000 2.707 358 Y HA 0.212 4.762 4.550 0.000 0.000 0.249 358 Y C -0.022 176.085 175.900 0.345 0.000 1.166 358 Y CA -0.466 57.840 58.100 0.344 0.000 1.184 358 Y CB 1.108 39.672 38.460 0.173 0.000 1.240 358 Y HN 0.255 nan 8.280 nan 0.000 0.547 359 D N 0.558 121.089 120.400 0.218 0.000 2.542 359 D HA 0.140 4.780 4.640 0.000 0.000 0.252 359 D C 0.628 176.684 176.300 -0.408 0.000 1.222 359 D CA -0.325 53.656 54.000 -0.032 0.000 0.895 359 D CB 1.643 42.446 40.800 0.005 0.000 1.207 359 D HN 0.106 nan 8.370 nan 0.000 0.558 360 L N 4.175 124.800 121.223 -0.997 0.000 2.043 360 L HA -0.125 4.215 4.340 0.000 0.000 0.212 360 L C 1.630 178.156 176.870 -0.574 0.000 1.075 360 L CA 2.000 56.117 54.840 -1.204 0.000 0.752 360 L CB -0.306 40.792 42.059 -1.600 0.000 0.891 360 L HN 0.520 nan 8.230 nan 0.000 0.432 361 E N -0.775 119.187 120.200 -0.397 0.000 2.331 361 E HA -0.196 4.154 4.350 0.000 0.000 0.199 361 E C 2.050 178.552 176.600 -0.165 0.000 1.008 361 E CA 0.910 57.173 56.400 -0.228 0.000 0.843 361 E CB -0.184 29.431 29.700 -0.141 0.000 0.761 361 E HN 0.554 nan 8.360 nan 0.000 0.507 362 L N 0.726 121.852 121.223 -0.162 0.000 2.509 362 L HA 0.144 4.484 4.340 0.000 0.000 0.222 362 L C 0.830 177.647 176.870 -0.088 0.000 1.123 362 L CA 0.025 54.810 54.840 -0.092 0.000 0.856 362 L CB 0.147 42.177 42.059 -0.048 0.000 0.985 362 L HN 0.035 nan 8.230 nan 0.000 0.456 363 I N 0.209 120.698 120.570 -0.135 0.000 2.371 363 I HA 0.074 4.244 4.170 0.000 0.000 0.290 363 I C 0.072 176.139 176.117 -0.085 0.000 1.028 363 I CA 0.157 61.395 61.300 -0.102 0.000 1.345 363 I CB 1.270 39.187 38.000 -0.138 0.000 1.407 363 I HN -0.098 nan 8.210 nan 0.000 0.501 364 T N 5.024 119.552 114.554 -0.044 0.000 2.767 364 T HA 0.491 4.841 4.350 0.000 0.000 0.284 364 T C -0.239 174.453 174.700 -0.012 0.000 0.973 364 T CA -0.633 61.452 62.100 -0.025 0.000 0.996 364 T CB 0.953 69.814 68.868 -0.011 0.000 0.927 364 T HN 0.741 nan 8.240 nan 0.000 0.456 365 S N 0.832 116.528 115.700 -0.007 0.000 2.566 365 S HA 0.400 4.870 4.470 0.000 0.000 0.273 365 S C -0.037 174.576 174.600 0.022 0.000 1.157 365 S CA -0.826 57.373 58.200 -0.003 0.000 0.938 365 S CB 0.434 63.614 63.200 -0.033 0.000 1.087 365 S HN 0.915 nan 8.310 nan 0.000 0.474 366 C N 2.297 121.617 119.300 0.033 0.000 4.350 366 C HA -0.150 4.310 4.460 0.000 0.000 0.302 366 C C 1.351 176.420 174.990 0.131 0.000 1.390 366 C CA 0.759 59.822 59.018 0.075 0.000 2.016 366 C CB -3.244 24.536 27.740 0.067 0.000 1.271 366 C HN 1.842 nan 8.230 nan 0.000 0.760 367 S N -1.470 114.291 115.700 0.102 0.000 3.476 367 S HA -0.184 4.286 4.470 0.000 0.000 0.309 367 S C 0.189 174.855 174.600 0.110 0.000 1.222 367 S CA 1.258 59.520 58.200 0.104 0.000 0.922 367 S CB -0.886 62.395 63.200 0.135 0.000 1.023 367 S HN 1.153 nan 8.310 nan 0.000 0.591 368 S N 1.431 117.195 115.700 0.106 0.000 2.579 368 S HA 0.700 5.170 4.470 0.000 0.000 0.272 368 S C -0.672 173.953 174.600 0.043 0.000 1.141 368 S CA -1.066 57.211 58.200 0.127 0.000 0.843 368 S CB 1.836 65.193 63.200 0.262 0.000 1.122 368 S HN 0.547 nan 8.310 nan 0.000 0.468 369 N N -0.418 118.288 118.700 0.011 0.000 2.262 369 N HA 0.491 5.231 4.740 0.000 0.000 0.295 369 N C -1.258 174.185 175.510 -0.110 0.000 1.161 369 N CA -0.635 52.378 53.050 -0.062 0.000 0.767 369 N CB 1.332 39.773 38.487 -0.075 0.000 1.499 369 N HN 0.337 nan 8.380 nan 0.000 0.476 370 V N 0.748 120.563 119.914 -0.165 0.000 2.637 370 V HA 0.238 4.358 4.120 0.000 0.000 0.296 370 V C 0.587 176.543 176.094 -0.230 0.000 1.046 370 V CA 0.323 62.497 62.300 -0.209 0.000 1.066 370 V CB 0.856 32.528 31.823 -0.251 0.000 0.968 370 V HN 0.867 nan 8.190 nan 0.000 0.483 371 S N 3.054 118.541 115.700 -0.355 0.000 2.794 371 S HA 0.786 5.256 4.470 0.000 0.000 0.299 371 S C -1.301 173.173 174.600 -0.211 0.000 1.179 371 S CA -0.470 57.531 58.200 -0.332 0.000 0.838 371 S CB 2.057 64.979 63.200 -0.462 0.000 1.206 371 S HN 0.664 nan 8.310 nan 0.000 0.523 372 V N 1.103 120.990 119.914 -0.046 0.000 2.709 372 V HA 0.958 5.078 4.120 0.000 0.000 0.308 372 V C -0.333 175.747 176.094 -0.023 0.000 1.062 372 V CA 0.356 62.592 62.300 -0.106 0.000 0.901 372 V CB 0.978 32.637 31.823 -0.272 0.000 1.003 372 V HN 1.301 nan 8.190 nan 0.000 0.425 373 A N 4.589 127.255 122.820 -0.256 0.000 2.535 373 A HA 0.957 5.277 4.320 0.000 0.000 0.296 373 A C -1.607 175.496 177.584 -0.800 0.000 1.248 373 A CA -0.565 51.156 52.037 -0.528 0.000 0.686 373 A CB 1.672 20.199 19.000 -0.788 0.000 1.315 373 A HN 1.022 nan 8.150 nan 0.000 0.460 374 H N -0.000 118.736 119.070 -0.557 0.000 2.690 374 H HA 0.512 5.068 4.556 0.000 0.000 0.368 374 H C -0.746 174.318 175.328 -0.440 0.000 1.150 374 H CA -0.301 55.456 56.048 -0.483 0.000 1.174 374 H CB 1.347 30.802 29.762 -0.513 0.000 1.684 374 H HN 0.807 nan 8.280 nan 0.000 0.538 375 D N 0.746 121.105 120.400 -0.068 0.000 2.440 375 D HA 0.220 4.861 4.640 0.000 0.000 0.269 375 D C 1.410 177.839 176.300 0.216 0.000 1.249 375 D CA -0.181 53.844 54.000 0.043 0.000 1.055 375 D CB 0.197 41.007 40.800 0.016 0.000 1.104 375 D HN 0.522 nan 8.370 nan 0.000 0.561 376 A N -0.092 122.824 122.820 0.159 0.000 1.903 376 A HA -0.211 4.109 4.320 0.000 0.000 0.219 376 A C 2.118 179.768 177.584 0.110 0.000 1.191 376 A CA 3.167 55.275 52.037 0.119 0.000 0.638 376 A CB -1.368 17.672 19.000 0.067 0.000 0.823 376 A HN 0.681 nan 8.150 nan 0.000 0.451 377 S N -2.462 113.292 115.700 0.091 0.000 2.527 377 S HA 0.374 4.844 4.470 0.000 0.000 0.222 377 S C 1.414 176.061 174.600 0.079 0.000 0.985 377 S CA 1.119 59.359 58.200 0.066 0.000 0.921 377 S CB -0.028 63.199 63.200 0.044 0.000 0.772 377 S HN 2.010 nan 8.310 nan 0.000 0.529 378 G N 1.079 109.954 108.800 0.124 0.000 2.179 378 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 378 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 378 G C -0.057 174.905 174.900 0.103 0.000 0.990 378 G CA -0.010 45.147 45.100 0.094 0.000 0.646 378 G HN 0.731 nan 8.290 nan 0.000 0.517 379 K N 0.965 121.410 120.400 0.076 0.000 2.382 379 K HA 0.394 4.715 4.320 0.000 0.000 0.275 379 K C 0.707 177.308 176.600 0.001 0.000 1.009 379 K CA -0.477 55.837 56.287 0.045 0.000 0.970 379 K CB 0.266 32.772 32.500 0.009 0.000 0.934 379 K HN 0.279 nan 8.250 nan 0.000 0.479 380 R N 2.181 122.639 120.500 -0.071 0.000 2.401 380 R HA 0.111 4.451 4.340 0.000 0.000 0.299 380 R C -0.614 175.463 176.300 -0.372 0.000 1.064 380 R CA -0.254 55.623 56.100 -0.372 0.000 1.000 380 R CB 0.984 31.063 30.300 -0.368 0.000 0.973 380 R HN 0.401 nan 8.270 nan 0.000 0.438 381 V N 5.013 124.665 119.914 -0.437 0.000 2.577 381 V HA 0.365 4.485 4.120 0.000 0.000 0.303 381 V C -1.291 174.656 176.094 -0.245 0.000 1.042 381 V CA -0.806 61.331 62.300 -0.273 0.000 0.872 381 V CB 1.171 32.914 31.823 -0.133 0.000 0.998 381 V HN 0.598 nan 8.190 nan 0.000 0.423 382 Y N 7.217 127.510 120.300 -0.012 0.000 2.309 382 Y HA 0.651 5.201 4.550 0.000 0.000 0.327 382 Y C 0.152 176.114 175.900 0.103 0.000 1.172 382 Y CA 0.345 58.446 58.100 0.001 0.000 1.280 382 Y CB 1.083 39.498 38.460 -0.074 0.000 1.234 382 Y HN 0.852 nan 8.280 nan 0.000 0.512 383 Y N -0.057 120.307 120.300 0.107 0.000 2.638 383 Y HA 0.673 5.223 4.550 0.000 0.000 0.335 383 Y C -2.246 173.710 175.900 0.094 0.000 1.155 383 Y CA -1.950 56.192 58.100 0.070 0.000 1.046 383 Y CB 0.551 39.027 38.460 0.027 0.000 1.303 383 Y HN 0.359 nan 8.280 nan 0.000 0.460 384 L N 2.309 123.610 121.223 0.130 0.000 2.276 384 L HA 0.687 5.027 4.340 0.000 0.000 0.286 384 L C 0.170 177.231 176.870 0.318 0.000 1.061 384 L CA 0.309 55.217 54.840 0.113 0.000 0.807 384 L CB 1.008 43.159 42.059 0.153 0.000 1.177 384 L HN 1.031 nan 8.230 nan 0.000 0.429 385 T N 4.543 119.219 114.554 0.203 0.000 2.831 385 T HA 0.894 5.244 4.350 0.000 0.000 0.287 385 T C -0.763 174.050 174.700 0.189 0.000 1.070 385 T CA -0.603 61.692 62.100 0.324 0.000 1.010 385 T CB 1.453 70.491 68.868 0.284 0.000 1.264 385 T HN 0.789 nan 8.240 nan 0.000 0.532 386 R N 0.501 121.045 120.500 0.074 0.000 2.766 386 R HA 0.475 4.815 4.340 0.000 0.000 0.270 386 R C -1.353 174.780 176.300 -0.279 0.000 1.035 386 R CA -0.970 55.060 56.100 -0.117 0.000 0.911 386 R CB 0.491 30.664 30.300 -0.213 0.000 1.243 386 R HN 0.519 nan 8.270 nan 0.000 0.460 387 D N 1.865 122.112 120.400 -0.255 0.000 2.434 387 D HA 0.038 4.678 4.640 0.000 0.000 0.252 387 D C -1.377 174.591 176.300 -0.554 0.000 1.185 387 D CA -1.180 52.632 54.000 -0.314 0.000 0.886 387 D CB 1.265 41.960 40.800 -0.176 0.000 1.148 387 D HN 0.335 nan 8.370 nan 0.000 0.483 388 P HA 0.007 nan 4.420 nan 0.000 0.249 388 P C 1.134 178.103 177.300 -0.550 0.000 1.229 388 P CA 0.145 62.564 63.100 -1.134 0.000 0.788 388 P CB 0.311 31.222 31.700 -1.315 0.000 1.072 389 T N -0.408 113.952 114.554 -0.324 0.000 2.652 389 T HA -0.120 4.230 4.350 0.000 0.000 0.267 389 T C 1.765 176.410 174.700 -0.092 0.000 1.039 389 T CA 2.243 64.254 62.100 -0.149 0.000 1.153 389 T CB -1.033 67.789 68.868 -0.077 0.000 0.863 389 T HN 0.191 nan 8.240 nan 0.000 0.428 390 T N 2.128 116.627 114.554 -0.092 0.000 2.737 390 T HA -0.029 4.321 4.350 0.000 0.000 0.265 390 T C -0.595 174.069 174.700 -0.060 0.000 1.038 390 T CA 0.990 63.062 62.100 -0.046 0.000 1.144 390 T CB -1.204 67.669 68.868 0.007 0.000 0.866 390 T HN 0.300 nan 8.240 nan 0.000 0.434 391 P HA -0.091 nan 4.420 nan 0.000 0.217 391 P C 1.458 178.797 177.300 0.065 0.000 1.158 391 P CA 1.181 64.276 63.100 -0.009 0.000 0.887 391 P CB -0.188 31.419 31.700 -0.154 0.000 0.792 392 L N -1.919 119.303 121.223 -0.001 0.000 2.131 392 L HA -0.031 4.309 4.340 0.000 0.000 0.206 392 L C 2.498 179.429 176.870 0.102 0.000 1.087 392 L CA 1.127 56.005 54.840 0.064 0.000 0.767 392 L CB -1.045 41.014 42.059 0.000 0.000 0.917 392 L HN -0.073 nan 8.230 nan 0.000 0.441 393 A N 0.416 123.279 122.820 0.071 0.000 1.908 393 A HA -0.225 4.095 4.320 0.000 0.000 0.218 393 A C 2.381 180.048 177.584 0.139 0.000 1.181 393 A CA 1.620 53.718 52.037 0.101 0.000 0.627 393 A CB -0.441 18.593 19.000 0.056 0.000 0.818 393 A HN 0.310 nan 8.150 nan 0.000 0.445 394 R N -0.793 119.764 120.500 0.095 0.000 2.090 394 R HA 0.023 4.363 4.340 0.000 0.000 0.228 394 R C 2.467 178.935 176.300 0.280 0.000 1.110 394 R CA 1.028 57.201 56.100 0.121 0.000 0.973 394 R CB -0.392 29.921 30.300 0.020 0.000 0.869 394 R HN 0.508 nan 8.270 nan 0.000 0.440 395 A N 1.113 124.126 122.820 0.321 0.000 1.933 395 A HA -0.118 4.202 4.320 0.000 0.000 0.218 395 A C 2.312 180.177 177.584 0.467 0.000 1.175 395 A CA 1.685 54.036 52.037 0.523 0.000 0.628 395 A CB -0.563 18.782 19.000 0.574 0.000 0.814 395 A HN 0.397 nan 8.150 nan 0.000 0.444 396 A N -1.307 121.691 122.820 0.297 0.000 1.898 396 A HA -0.165 4.155 4.320 0.000 0.000 0.216 396 A C 2.093 179.804 177.584 0.212 0.000 1.181 396 A CA 1.327 53.490 52.037 0.210 0.000 0.620 396 A CB -0.864 18.237 19.000 0.167 0.000 0.819 396 A HN 0.821 nan 8.150 nan 0.000 0.442 397 W N 1.097 122.453 121.300 0.094 0.000 2.335 397 W HA -0.169 4.491 4.660 0.000 0.000 0.311 397 W C 1.625 178.195 176.519 0.084 0.000 1.213 397 W CA 2.043 59.425 57.345 0.061 0.000 1.274 397 W CB -0.316 29.162 29.460 0.030 0.000 1.148 397 W HN 0.553 nan 8.180 nan 0.000 0.498 398 E N -0.900 119.567 120.200 0.445 0.000 2.347 398 E HA -0.118 4.232 4.350 0.000 0.000 0.196 398 E C 1.964 178.730 176.600 0.276 0.000 1.008 398 E CA 1.321 57.953 56.400 0.387 0.000 0.852 398 E CB -0.179 29.818 29.700 0.494 0.000 0.783 398 E HN 0.053 nan 8.360 nan 0.000 0.505 399 T N 0.200 114.894 114.554 0.234 0.000 2.867 399 T HA -0.092 4.258 4.350 0.000 0.000 0.268 399 T C 1.685 176.349 174.700 -0.061 0.000 1.057 399 T CA 1.329 63.472 62.100 0.071 0.000 1.136 399 T CB 0.050 68.978 68.868 0.100 0.000 0.874 399 T HN 0.236 nan 8.240 nan 0.000 0.466 400 A N -0.112 122.644 122.820 -0.107 0.000 2.382 400 A HA 0.376 4.696 4.320 0.000 0.000 0.228 400 A C 0.821 178.267 177.584 -0.230 0.000 1.217 400 A CA -0.170 51.755 52.037 -0.187 0.000 0.923 400 A CB 0.580 19.441 19.000 -0.232 0.000 0.979 400 A HN 0.094 nan 8.150 nan 0.000 0.515 401 R N 0.120 120.496 120.500 -0.207 0.000 2.621 401 R HA 0.363 4.703 4.340 0.000 0.000 0.284 401 R C -1.719 174.540 176.300 -0.068 0.000 0.998 401 R CA -0.522 55.496 56.100 -0.137 0.000 0.895 401 R CB 1.006 31.253 30.300 -0.088 0.000 1.195 401 R HN 0.475 nan 8.270 nan 0.000 0.450 402 H N 0.687 119.828 119.070 0.118 0.000 2.690 402 H HA 0.201 4.757 4.556 0.000 0.000 0.314 402 H C 0.493 175.903 175.328 0.137 0.000 1.069 402 H CA 0.400 56.527 56.048 0.132 0.000 1.436 402 H CB 0.976 30.789 29.762 0.084 0.000 1.462 402 H HN 0.521 nan 8.280 nan 0.000 0.511 403 T N 0.292 114.997 114.554 0.250 0.000 2.940 403 T HA 0.265 4.615 4.350 0.000 0.000 0.288 403 T C -1.757 172.994 174.700 0.085 0.000 1.033 403 T CA -2.160 60.037 62.100 0.161 0.000 1.033 403 T CB 1.760 70.716 68.868 0.148 0.000 1.079 403 T HN 0.276 nan 8.240 nan 0.000 0.496 404 P HA 0.163 nan 4.420 nan 0.000 0.225 404 P C -0.220 177.073 177.300 -0.011 0.000 1.156 404 P CA 0.192 63.276 63.100 -0.026 0.000 0.787 404 P CB 0.101 31.771 31.700 -0.050 0.000 0.802 405 V N 1.380 121.286 119.914 -0.015 0.000 2.448 405 V HA 0.248 4.368 4.120 0.000 0.000 0.295 405 V C 0.024 176.085 176.094 -0.057 0.000 1.025 405 V CA -0.804 61.473 62.300 -0.039 0.000 0.859 405 V CB 1.584 33.381 31.823 -0.044 0.000 0.988 405 V HN -0.014 nan 8.190 nan 0.000 0.431 406 N N 3.088 121.703 118.700 -0.143 0.000 2.918 406 N HA 0.064 4.804 4.740 0.000 0.000 0.247 406 N C 1.441 176.717 175.510 -0.391 0.000 1.117 406 N CA 0.184 53.059 53.050 -0.292 0.000 1.005 406 N CB 1.486 39.653 38.487 -0.533 0.000 1.297 406 N HN 0.852 nan 8.380 nan 0.000 0.513 407 S N 1.579 117.184 115.700 -0.158 0.000 2.387 407 S HA -0.165 4.305 4.470 0.000 0.000 0.230 407 S C 1.921 176.480 174.600 -0.068 0.000 1.035 407 S CA 0.494 58.648 58.200 -0.078 0.000 1.014 407 S CB -0.553 62.652 63.200 0.009 0.000 0.836 407 S HN 0.790 nan 8.310 nan 0.000 0.466 408 W N 1.741 122.964 121.300 -0.129 0.000 2.321 408 W HA -0.144 4.516 4.660 0.000 0.000 0.306 408 W C 1.809 178.227 176.519 -0.169 0.000 1.217 408 W CA 0.828 58.031 57.345 -0.237 0.000 1.257 408 W CB -1.134 27.804 29.460 -0.871 0.000 1.145 408 W HN 0.386 nan 8.180 nan 0.000 0.509 409 L N 2.832 123.403 121.223 -1.087 0.000 2.072 409 L HA 0.172 4.512 4.340 0.000 0.000 0.205 409 L C 2.714 179.378 176.870 -0.343 0.000 1.079 409 L CA 2.859 57.132 54.840 -0.945 0.000 0.752 409 L CB -1.391 39.848 42.059 -1.367 0.000 0.906 409 L HN 0.056 nan 8.230 nan 0.000 0.436 410 G N -0.514 108.113 108.800 -0.287 0.000 2.440 410 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 410 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 410 G C 1.469 176.372 174.900 0.006 0.000 1.154 410 G CA 0.849 45.879 45.100 -0.117 0.000 0.767 410 G HN 0.448 nan 8.290 nan 0.000 0.552 411 N N 0.692 119.450 118.700 0.097 0.000 2.120 411 N HA -0.036 4.704 4.740 0.000 0.000 0.188 411 N C 2.278 177.900 175.510 0.188 0.000 1.024 411 N CA 0.795 54.019 53.050 0.290 0.000 0.852 411 N CB -0.250 38.497 38.487 0.434 0.000 1.003 411 N HN 0.347 nan 8.380 nan 0.000 0.424 412 I N 0.825 121.473 120.570 0.131 0.000 2.335 412 I HA -0.223 3.947 4.170 0.000 0.000 0.251 412 I C 1.918 178.066 176.117 0.053 0.000 1.129 412 I CA 0.872 62.231 61.300 0.097 0.000 1.402 412 I CB -0.165 37.960 38.000 0.209 0.000 1.069 412 I HN 0.063 nan 8.210 nan 0.000 0.424 413 I N -0.167 120.437 120.570 0.057 0.000 2.277 413 I HA -0.232 3.938 4.170 0.000 0.000 0.243 413 I C 2.427 178.615 176.117 0.117 0.000 1.094 413 I CA 1.035 62.393 61.300 0.096 0.000 1.393 413 I CB -0.185 37.867 38.000 0.088 0.000 1.078 413 I HN 0.156 nan 8.210 nan 0.000 0.417 414 M N -0.539 119.052 119.600 -0.015 0.000 2.254 414 M HA -0.093 4.387 4.480 0.000 0.000 0.265 414 M C 1.009 177.113 176.300 -0.326 0.000 1.066 414 M CA 1.665 56.850 55.300 -0.193 0.000 1.123 414 M CB -0.842 31.508 32.600 -0.417 0.000 1.388 414 M HN 0.196 nan 8.290 nan 0.000 0.425 415 Y N -0.582 119.689 120.300 -0.047 0.000 2.720 415 Y HA 0.510 5.060 4.550 0.000 0.000 0.268 415 Y C 1.806 177.423 175.900 -0.473 0.000 1.142 415 Y CA -0.371 57.586 58.100 -0.238 0.000 1.193 415 Y CB -0.908 37.344 38.460 -0.346 0.000 1.176 415 Y HN 0.156 nan 8.280 nan 0.000 0.542 416 A N 1.003 123.585 122.820 -0.398 0.000 1.958 416 A HA -0.170 4.150 4.320 0.000 0.000 0.221 416 A C -0.439 176.846 177.584 -0.497 0.000 1.178 416 A CA 1.727 53.493 52.037 -0.451 0.000 0.642 416 A CB -1.344 17.374 19.000 -0.471 0.000 0.816 416 A HN 0.277 nan 8.150 nan 0.000 0.453 417 P HA 0.033 nan 4.420 nan 0.000 0.241 417 P C 0.691 177.729 177.300 -0.436 0.000 1.191 417 P CA 1.155 63.986 63.100 -0.448 0.000 0.771 417 P CB -0.397 31.069 31.700 -0.390 0.000 0.929 418 T N -2.598 111.695 114.554 -0.435 0.000 2.868 418 T HA 0.118 4.468 4.350 0.000 0.000 0.292 418 T C 1.115 175.398 174.700 -0.694 0.000 1.028 418 T CA -0.651 61.154 62.100 -0.492 0.000 1.059 418 T CB 0.505 68.931 68.868 -0.736 0.000 0.991 418 T HN -0.207 nan 8.240 nan 0.000 0.531 419 L N 1.758 122.486 121.223 -0.826 0.000 2.017 419 L HA 0.034 4.374 4.340 0.000 0.000 0.208 419 L C 2.386 178.957 176.870 -0.500 0.000 1.073 419 L CA 1.676 55.988 54.840 -0.880 0.000 0.745 419 L CB -1.101 40.434 42.059 -0.875 0.000 0.894 419 L HN 0.930 nan 8.230 nan 0.000 0.432 420 W N -0.967 120.127 121.300 -0.344 0.000 2.453 420 W HA 0.109 4.769 4.660 0.000 0.000 0.289 420 W C 1.960 178.353 176.519 -0.209 0.000 1.215 420 W CA 0.770 57.956 57.345 -0.265 0.000 1.297 420 W CB -1.323 28.015 29.460 -0.203 0.000 1.113 420 W HN 0.289 nan 8.180 nan 0.000 0.551 421 A N 2.011 124.353 122.820 -0.797 0.000 1.898 421 A HA -0.133 4.187 4.320 0.000 0.000 0.216 421 A C 2.253 179.689 177.584 -0.247 0.000 1.181 421 A CA 1.823 53.550 52.037 -0.518 0.000 0.620 421 A CB -0.757 17.801 19.000 -0.737 0.000 0.819 421 A HN 0.300 nan 8.150 nan 0.000 0.442 422 R N -1.027 119.251 120.500 -0.370 0.000 2.057 422 R HA 0.051 4.391 4.340 0.000 0.000 0.229 422 R C 2.296 178.463 176.300 -0.220 0.000 1.136 422 R CA 1.681 57.592 56.100 -0.314 0.000 0.952 422 R CB -0.362 29.591 30.300 -0.578 0.000 0.848 422 R HN 0.490 nan 8.270 nan 0.000 0.430 423 M N -0.186 119.136 119.600 -0.463 0.000 2.254 423 M HA -0.046 4.434 4.480 0.000 0.000 0.265 423 M C 1.927 178.185 176.300 -0.070 0.000 1.066 423 M CA 1.550 56.660 55.300 -0.317 0.000 1.123 423 M CB 0.110 32.465 32.600 -0.409 0.000 1.388 423 M HN 0.155 nan 8.290 nan 0.000 0.425 424 I N -1.139 119.250 120.570 -0.301 0.000 3.136 424 I HA -0.083 4.088 4.170 0.000 0.000 0.262 424 I C 2.039 178.019 176.117 -0.228 0.000 1.132 424 I CA 0.253 61.118 61.300 -0.726 0.000 1.450 424 I CB -0.150 37.356 38.000 -0.824 0.000 1.315 424 I HN 0.141 nan 8.210 nan 0.000 0.460 425 L N 0.481 121.745 121.223 0.068 0.000 1.961 425 L HA -0.198 4.142 4.340 0.000 0.000 0.210 425 L C 2.739 179.904 176.870 0.491 0.000 1.072 425 L CA 1.665 56.728 54.840 0.371 0.000 0.749 425 L CB -0.526 41.766 42.059 0.388 0.000 0.889 425 L HN 0.234 nan 8.230 nan 0.000 0.432 426 M N -0.655 119.208 119.600 0.438 0.000 2.110 426 M HA -0.254 4.227 4.480 0.000 0.000 0.257 426 M C 2.341 179.185 176.300 0.906 0.000 1.071 426 M CA 2.399 58.081 55.300 0.637 0.000 1.096 426 M CB -0.955 31.826 32.600 0.302 0.000 1.300 426 M HN 0.300 nan 8.290 nan 0.000 0.411 427 T N -1.348 113.710 114.554 0.840 0.000 2.665 427 T HA -0.246 4.104 4.350 0.000 0.000 0.268 427 T C 1.681 176.674 174.700 0.489 0.000 1.035 427 T CA 2.093 64.610 62.100 0.695 0.000 1.151 427 T CB -0.536 68.749 68.868 0.695 0.000 0.862 427 T HN 0.470 nan 8.240 nan 0.000 0.438 428 H N 0.017 119.257 119.070 0.284 0.000 2.363 428 H HA 0.107 4.664 4.556 0.000 0.000 0.301 428 H C 1.641 176.841 175.328 -0.213 0.000 1.074 428 H CA 1.244 57.326 56.048 0.057 0.000 1.354 428 H CB -0.408 29.273 29.762 -0.136 0.000 1.397 428 H HN 0.374 nan 8.280 nan 0.000 0.516 429 F N -1.403 118.443 119.950 -0.172 0.000 2.569 429 F HA 0.072 4.599 4.527 0.000 0.000 0.295 429 F C 1.599 177.151 175.800 -0.413 0.000 1.115 429 F CA 0.229 57.870 58.000 -0.599 0.000 1.450 429 F CB -0.216 38.034 39.000 -1.251 0.000 1.107 429 F HN 0.123 nan 8.300 nan 0.000 0.563 430 F N -0.744 119.278 119.950 0.121 0.000 2.325 430 F HA -0.133 4.394 4.527 0.000 0.000 0.299 430 F C 2.677 178.496 175.800 0.032 0.000 1.090 430 F CA 1.256 59.345 58.000 0.148 0.000 1.392 430 F CB -0.776 38.413 39.000 0.315 0.000 1.053 430 F HN -0.097 nan 8.300 nan 0.000 0.521 431 S N 0.571 116.345 115.700 0.124 0.000 2.348 431 S HA -0.176 4.294 4.470 0.000 0.000 0.221 431 S C 2.158 176.720 174.600 -0.062 0.000 1.033 431 S CA 1.475 59.682 58.200 0.012 0.000 1.010 431 S CB -0.474 62.723 63.200 -0.005 0.000 0.891 431 S HN 0.324 nan 8.310 nan 0.000 0.442 432 I N 1.316 121.773 120.570 -0.189 0.000 2.226 432 I HA -0.177 3.993 4.170 0.000 0.000 0.245 432 I C 2.301 178.362 176.117 -0.094 0.000 1.100 432 I CA 1.135 62.310 61.300 -0.208 0.000 1.374 432 I CB -0.364 37.396 38.000 -0.400 0.000 1.057 432 I HN 0.328 nan 8.210 nan 0.000 0.413 433 L N 0.042 121.217 121.223 -0.079 0.000 2.046 433 L HA -0.223 4.117 4.340 0.000 0.000 0.208 433 L C 2.571 179.466 176.870 0.041 0.000 1.077 433 L CA 1.294 56.124 54.840 -0.016 0.000 0.747 433 L CB -0.456 41.557 42.059 -0.077 0.000 0.896 433 L HN 0.283 nan 8.230 nan 0.000 0.432 434 L N -0.270 120.993 121.223 0.066 0.000 2.017 434 L HA -0.214 4.126 4.340 0.000 0.000 0.208 434 L C 2.786 179.677 176.870 0.035 0.000 1.073 434 L CA 1.375 56.258 54.840 0.072 0.000 0.745 434 L CB -0.548 41.554 42.059 0.072 0.000 0.894 434 L HN 0.237 nan 8.230 nan 0.000 0.432 435 A N -1.341 121.486 122.820 0.011 0.000 2.070 435 A HA -0.172 4.148 4.320 0.000 0.000 0.220 435 A C 2.020 179.609 177.584 0.009 0.000 1.159 435 A CA 1.177 53.214 52.037 0.000 0.000 0.656 435 A CB -0.180 18.809 19.000 -0.019 0.000 0.800 435 A HN 0.431 nan 8.150 nan 0.000 0.453 436 Q N -0.666 119.145 119.800 0.018 0.000 2.319 436 Q HA 0.077 4.417 4.340 0.000 0.000 0.202 436 Q C -0.507 175.515 176.000 0.037 0.000 0.896 436 Q CA 0.339 56.159 55.803 0.029 0.000 0.942 436 Q CB 0.104 28.867 28.738 0.042 0.000 1.083 436 Q HN 0.782 nan 8.270 nan 0.000 0.510 437 E N 0.564 120.788 120.200 0.040 0.000 2.297 437 E HA -0.255 4.095 4.350 0.000 0.000 0.228 437 E C -0.172 176.462 176.600 0.057 0.000 1.213 437 E CA 0.307 56.736 56.400 0.048 0.000 0.712 437 E CB -1.272 28.451 29.700 0.038 0.000 1.202 437 E HN 0.420 nan 8.360 nan 0.000 0.376 438 Q N -0.398 119.442 119.800 0.066 0.000 2.155 438 Q HA 0.235 4.575 4.340 0.000 0.000 0.220 438 Q C 1.735 177.789 176.000 0.090 0.000 0.819 438 Q CA -0.274 55.574 55.803 0.074 0.000 1.032 438 Q CB 0.506 29.291 28.738 0.078 0.000 1.151 438 Q HN 0.377 nan 8.270 nan 0.000 0.487 439 L N 0.334 121.620 121.223 0.104 0.000 2.081 439 L HA -0.230 4.110 4.340 0.000 0.000 0.212 439 L C 1.486 178.435 176.870 0.133 0.000 1.080 439 L CA 1.577 56.501 54.840 0.141 0.000 0.754 439 L CB -0.166 42.008 42.059 0.191 0.000 0.893 439 L HN 0.339 nan 8.230 nan 0.000 0.433 440 E N -0.381 119.883 120.200 0.106 0.000 2.489 440 E HA -0.037 4.313 4.350 0.000 0.000 0.193 440 E C 0.620 177.270 176.600 0.082 0.000 1.057 440 E CA -0.110 56.346 56.400 0.093 0.000 0.866 440 E CB 0.225 29.970 29.700 0.076 0.000 0.916 440 E HN 0.243 nan 8.360 nan 0.000 0.500 441 K N 2.062 122.512 120.400 0.083 0.000 2.349 441 K HA 0.241 4.561 4.320 0.000 0.000 0.289 441 K C -0.476 176.174 176.600 0.082 0.000 1.064 441 K CA -0.300 56.032 56.287 0.075 0.000 0.947 441 K CB 0.607 33.150 32.500 0.072 0.000 1.007 441 K HN -0.077 nan 8.250 nan 0.000 0.478 442 A N 5.515 128.379 122.820 0.074 0.000 2.488 442 A HA 0.236 4.556 4.320 0.000 0.000 0.249 442 A C -0.415 177.210 177.584 0.067 0.000 1.083 442 A CA -0.136 51.945 52.037 0.073 0.000 0.768 442 A CB 0.018 19.063 19.000 0.076 0.000 1.017 442 A HN 0.770 nan 8.150 nan 0.000 0.496 443 L N 2.235 123.485 121.223 0.045 0.000 2.334 443 L HA 0.370 4.710 4.340 0.000 0.000 0.273 443 L C -0.666 176.203 176.870 -0.001 0.000 1.013 443 L CA -1.012 53.839 54.840 0.018 0.000 0.816 443 L CB 1.785 43.825 42.059 -0.031 0.000 1.278 443 L HN 0.555 nan 8.230 nan 0.000 0.431 444 D N 1.575 121.985 120.400 0.017 0.000 2.312 444 D HA 0.349 4.989 4.640 0.000 0.000 0.252 444 D C -0.307 175.961 176.300 -0.054 0.000 1.150 444 D CA -0.026 53.991 54.000 0.027 0.000 0.870 444 D CB 1.149 41.996 40.800 0.079 0.000 1.153 444 D HN 0.568 nan 8.370 nan 0.000 0.457 445 C N 0.997 120.265 119.300 -0.053 0.000 3.161 445 C HA 0.707 5.167 4.460 0.000 0.000 0.330 445 C C -0.707 174.272 174.990 -0.019 0.000 1.396 445 C CA -0.860 58.102 59.018 -0.093 0.000 1.536 445 C CB 1.408 29.037 27.740 -0.186 0.000 1.978 445 C HN 0.486 nan 8.230 nan 0.000 0.454 446 Q N 0.651 120.435 119.800 -0.027 0.000 2.310 446 Q HA 0.656 4.996 4.340 0.000 0.000 0.270 446 Q C -1.346 174.658 176.000 0.007 0.000 1.025 446 Q CA -0.175 55.642 55.803 0.023 0.000 0.772 446 Q CB 1.930 30.678 28.738 0.016 0.000 1.253 446 Q HN 0.718 nan 8.270 nan 0.000 0.450 447 I N 3.369 123.955 120.570 0.028 0.000 2.382 447 I HA 0.193 4.363 4.170 0.000 0.000 0.286 447 I C -0.822 175.339 176.117 0.072 0.000 1.002 447 I CA -0.808 60.423 61.300 -0.115 0.000 1.135 447 I CB 0.894 38.555 38.000 -0.564 0.000 1.288 447 I HN 0.708 nan 8.210 nan 0.000 0.448 448 Y N 5.131 125.490 120.300 0.098 0.000 3.491 448 Y HA -0.258 4.292 4.550 0.000 0.000 0.215 448 Y C 1.482 177.349 175.900 -0.055 0.000 1.219 448 Y CA 1.029 59.155 58.100 0.044 0.000 1.485 448 Y CB -2.004 36.478 38.460 0.038 0.000 1.450 448 Y HN 0.973 nan 8.280 nan 0.000 0.603 449 G N -2.189 106.700 108.800 0.148 0.000 2.225 449 G HA2 -0.020 3.940 3.960 0.000 0.000 0.254 449 G HA3 -0.020 3.940 3.960 0.000 0.000 0.254 449 G C 0.463 175.388 174.900 0.042 0.000 0.988 449 G CA 0.263 45.407 45.100 0.074 0.000 0.625 449 G HN 1.563 nan 8.290 nan 0.000 0.527 450 A N -0.743 122.103 122.820 0.044 0.000 2.295 450 A HA 0.684 5.004 4.320 0.000 0.000 0.318 450 A C 0.581 178.022 177.584 -0.237 0.000 1.134 450 A CA 0.365 52.288 52.037 -0.190 0.000 0.827 450 A CB 1.171 19.942 19.000 -0.381 0.000 1.136 450 A HN 1.428 nan 8.150 nan 0.000 0.493 451 C N 1.409 120.478 119.300 -0.385 0.000 2.388 451 C HA 0.749 5.209 4.460 0.000 0.000 0.362 451 C C -1.155 173.502 174.990 -0.556 0.000 1.266 451 C CA -0.337 58.539 59.018 -0.237 0.000 2.028 451 C CB -1.177 26.567 27.740 0.008 0.000 2.440 451 C HN 0.634 nan 8.230 nan 0.000 0.547 452 Y N 2.971 123.118 120.300 -0.254 0.000 2.406 452 Y HA 0.398 4.948 4.550 0.000 0.000 0.340 452 Y C 0.266 176.081 175.900 -0.143 0.000 0.975 452 Y CA -0.308 57.591 58.100 -0.334 0.000 1.056 452 Y CB 1.841 40.041 38.460 -0.434 0.000 1.210 452 Y HN 0.592 nan 8.280 nan 0.000 0.448 453 S N 4.680 120.408 115.700 0.047 0.000 2.422 453 S HA 0.730 5.200 4.470 0.000 0.000 0.298 453 S C -0.892 173.763 174.600 0.092 0.000 1.118 453 S CA -0.234 58.030 58.200 0.106 0.000 1.083 453 S CB -0.235 63.066 63.200 0.169 0.000 0.971 453 S HN 0.566 nan 8.310 nan 0.000 0.478 454 I N 3.863 124.476 120.570 0.071 0.000 2.569 454 I HA 0.329 4.499 4.170 0.000 0.000 0.290 454 I C -0.373 175.783 176.117 0.066 0.000 1.088 454 I CA -0.582 60.766 61.300 0.080 0.000 1.047 454 I CB 2.273 40.317 38.000 0.074 0.000 1.237 454 I HN 0.578 nan 8.210 nan 0.000 0.421 455 E N 7.008 127.261 120.200 0.088 0.000 2.229 455 E HA 0.166 4.516 4.350 0.000 0.000 0.283 455 E C -1.825 174.847 176.600 0.121 0.000 1.030 455 E CA -1.557 54.901 56.400 0.098 0.000 0.836 455 E CB 1.050 30.809 29.700 0.099 0.000 1.068 455 E HN 0.305 nan 8.360 nan 0.000 0.401 456 P HA -0.186 nan 4.420 nan 0.000 0.218 456 P C 1.014 178.513 177.300 0.331 0.000 1.146 456 P CA 1.104 64.323 63.100 0.199 0.000 0.813 456 P CB 0.222 31.984 31.700 0.104 0.000 0.778 457 L N -1.082 120.297 121.223 0.260 0.000 2.376 457 L HA -0.100 4.240 4.340 0.000 0.000 0.219 457 L C 1.187 178.156 176.870 0.165 0.000 1.133 457 L CA 1.141 56.126 54.840 0.240 0.000 0.816 457 L CB -0.599 41.566 42.059 0.176 0.000 0.933 457 L HN -0.048 nan 8.230 nan 0.000 0.449 458 D N -0.348 120.138 120.400 0.143 0.000 2.340 458 D HA 0.010 4.651 4.640 0.000 0.000 0.220 458 D C 2.218 178.575 176.300 0.096 0.000 1.039 458 D CA 0.290 54.346 54.000 0.093 0.000 0.866 458 D CB 0.257 41.104 40.800 0.077 0.000 0.913 458 D HN 0.237 nan 8.370 nan 0.000 0.523 459 L N 0.903 122.224 121.223 0.164 0.000 2.042 459 L HA -0.155 4.185 4.340 0.000 0.000 0.210 459 L C -0.463 176.497 176.870 0.149 0.000 1.076 459 L CA 1.491 56.439 54.840 0.180 0.000 0.749 459 L CB -1.485 40.752 42.059 0.296 0.000 0.893 459 L HN 0.063 nan 8.230 nan 0.000 0.432 460 P HA -0.211 nan 4.420 nan 0.000 0.212 460 P C 1.410 178.732 177.300 0.036 0.000 1.178 460 P CA 1.357 64.461 63.100 0.008 0.000 0.915 460 P CB 0.010 31.591 31.700 -0.198 0.000 0.788 461 Q N -0.566 119.204 119.800 -0.051 0.000 2.045 461 Q HA -0.160 4.180 4.340 0.000 0.000 0.206 461 Q C 2.224 178.190 176.000 -0.057 0.000 0.991 461 Q CA 1.544 57.307 55.803 -0.067 0.000 0.851 461 Q CB -1.280 27.412 28.738 -0.076 0.000 0.911 461 Q HN 0.251 nan 8.270 nan 0.000 0.418 462 I N -0.056 120.480 120.570 -0.058 0.000 2.264 462 I HA -0.292 3.878 4.170 0.000 0.000 0.248 462 I C 2.010 178.084 176.117 -0.073 0.000 1.111 462 I CA 1.177 62.396 61.300 -0.135 0.000 1.382 462 I CB -0.278 37.665 38.000 -0.096 0.000 1.060 462 I HN 0.200 nan 8.210 nan 0.000 0.418 463 I N 0.365 120.973 120.570 0.063 0.000 2.233 463 I HA -0.276 3.894 4.170 0.000 0.000 0.243 463 I C 2.629 178.749 176.117 0.005 0.000 1.093 463 I CA 1.327 62.687 61.300 0.100 0.000 1.380 463 I CB -0.425 37.644 38.000 0.115 0.000 1.067 463 I HN 0.242 nan 8.210 nan 0.000 0.413 464 E N 1.234 121.466 120.200 0.052 0.000 2.114 464 E HA -0.274 4.076 4.350 0.000 0.000 0.199 464 E C 2.140 178.704 176.600 -0.060 0.000 1.008 464 E CA 1.344 57.753 56.400 0.015 0.000 0.810 464 E CB 0.066 29.815 29.700 0.081 0.000 0.739 464 E HN 0.276 nan 8.360 nan 0.000 0.456 465 R N -0.325 120.115 120.500 -0.100 0.000 2.307 465 R HA 0.006 4.346 4.340 0.000 0.000 0.199 465 R C 1.609 177.800 176.300 -0.182 0.000 1.000 465 R CA 0.333 56.346 56.100 -0.144 0.000 1.023 465 R CB 0.188 30.368 30.300 -0.201 0.000 0.908 465 R HN 0.326 nan 8.270 nan 0.000 0.473 466 L N -1.211 119.871 121.223 -0.234 0.000 2.685 466 L HA 0.122 4.462 4.340 0.000 0.000 0.235 466 L C 1.204 177.682 176.870 -0.654 0.000 1.070 466 L CA 1.075 55.654 54.840 -0.434 0.000 0.888 466 L CB -0.017 41.735 42.059 -0.511 0.000 1.203 466 L HN 0.204 nan 8.230 nan 0.000 0.499 467 H N -1.385 117.592 119.070 -0.156 0.000 3.622 467 H HA 0.407 4.963 4.556 0.000 0.000 0.259 467 H C 0.990 176.225 175.328 -0.154 0.000 1.145 467 H CA 0.732 56.687 56.048 -0.156 0.000 1.178 467 H CB 1.722 31.365 29.762 -0.198 0.000 1.542 467 H HN 0.211 nan 8.280 nan 0.000 0.586 468 G N 1.314 110.078 108.800 -0.059 0.000 2.728 468 G HA2 -0.235 3.725 3.960 0.000 0.000 0.294 468 G HA3 -0.235 3.725 3.960 0.000 0.000 0.294 468 G C 0.525 175.359 174.900 -0.112 0.000 1.342 468 G CA -0.155 44.909 45.100 -0.060 0.000 0.866 468 G HN 0.170 nan 8.290 nan 0.000 0.534 469 L N 1.079 122.295 121.223 -0.011 0.000 2.376 469 L HA 0.002 4.342 4.340 0.000 0.000 0.219 469 L C 3.163 180.054 176.870 0.034 0.000 1.133 469 L CA 1.742 56.642 54.840 0.100 0.000 0.816 469 L CB -0.469 41.715 42.059 0.209 0.000 0.933 469 L HN 0.855 nan 8.230 nan 0.000 0.449 470 S N 0.389 116.068 115.700 -0.033 0.000 2.400 470 S HA -0.213 4.257 4.470 0.000 0.000 0.232 470 S C 2.195 176.718 174.600 -0.128 0.000 1.025 470 S CA 0.887 59.061 58.200 -0.044 0.000 0.993 470 S CB -0.387 62.783 63.200 -0.050 0.000 0.808 470 S HN 0.368 nan 8.310 nan 0.000 0.478 471 A N 1.064 123.708 122.820 -0.293 0.000 1.986 471 A HA 0.044 4.364 4.320 0.000 0.000 0.220 471 A C 1.699 179.078 177.584 -0.341 0.000 1.171 471 A CA 1.465 53.239 52.037 -0.439 0.000 0.640 471 A CB -0.961 17.642 19.000 -0.660 0.000 0.811 471 A HN 0.615 nan 8.150 nan 0.000 0.451 472 F N -0.685 119.282 119.950 0.029 0.000 2.789 472 F HA 0.169 4.696 4.527 0.000 0.000 0.300 472 F C 2.027 177.890 175.800 0.105 0.000 1.132 472 F CA 0.731 58.783 58.000 0.087 0.000 1.404 472 F CB -0.021 39.070 39.000 0.151 0.000 1.114 472 F HN 0.079 nan 8.300 nan 0.000 0.584 473 S N -0.529 115.285 115.700 0.189 0.000 2.603 473 S HA 0.301 4.771 4.470 0.000 0.000 0.232 473 S C 0.625 175.308 174.600 0.137 0.000 1.016 473 S CA -0.272 58.026 58.200 0.164 0.000 0.976 473 S CB 0.240 63.521 63.200 0.135 0.000 0.921 473 S HN 0.009 nan 8.310 nan 0.000 0.516 474 L N 3.164 124.401 121.223 0.024 0.000 2.485 474 L HA 0.260 4.600 4.340 0.000 0.000 0.275 474 L C 0.505 177.323 176.870 -0.087 0.000 1.207 474 L CA 0.417 55.172 54.840 -0.141 0.000 0.855 474 L CB 0.203 42.049 42.059 -0.356 0.000 1.114 474 L HN 0.551 nan 8.230 nan 0.000 0.485 475 H N -1.599 117.244 119.070 -0.379 0.000 2.950 475 H HA 0.313 4.869 4.556 0.000 0.000 0.272 475 H C -0.242 174.886 175.328 -0.332 0.000 1.495 475 H CA -0.719 55.164 56.048 -0.274 0.000 1.183 475 H CB 0.799 30.540 29.762 -0.034 0.000 1.867 475 H HN 0.352 nan 8.280 nan 0.000 0.597 476 S N -0.027 115.609 115.700 -0.106 0.000 3.405 476 S HA -0.240 4.230 4.470 0.000 0.000 0.373 476 S C -0.620 173.939 174.600 -0.068 0.000 0.939 476 S CA 0.621 58.800 58.200 -0.036 0.000 1.295 476 S CB -2.283 60.851 63.200 -0.110 0.000 0.919 476 S HN 0.468 nan 8.310 nan 0.000 0.535 477 Y N 1.308 121.636 120.300 0.046 0.000 2.258 477 Y HA 0.324 4.874 4.550 0.000 0.000 0.345 477 Y C 1.348 177.297 175.900 0.083 0.000 1.303 477 Y CA 0.252 58.387 58.100 0.058 0.000 1.537 477 Y CB 0.335 38.827 38.460 0.053 0.000 1.383 477 Y HN 0.500 nan 8.280 nan 0.000 0.606 478 S N 0.476 116.335 115.700 0.266 0.000 2.554 478 S HA 0.273 4.743 4.470 0.000 0.000 0.278 478 S C -2.162 172.521 174.600 0.138 0.000 1.242 478 S CA -1.345 56.950 58.200 0.158 0.000 1.051 478 S CB 1.555 64.824 63.200 0.115 0.000 0.986 478 S HN 0.359 nan 8.310 nan 0.000 0.502 479 P HA -0.084 nan 4.420 nan 0.000 0.216 479 P C 1.654 178.995 177.300 0.070 0.000 1.154 479 P CA 1.900 65.049 63.100 0.082 0.000 0.865 479 P CB -0.356 31.382 31.700 0.064 0.000 0.789 480 G N -0.573 108.264 108.800 0.062 0.000 2.408 480 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 480 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 480 G C 1.646 176.577 174.900 0.051 0.000 1.150 480 G CA 0.715 45.843 45.100 0.046 0.000 0.776 480 G HN 0.256 nan 8.290 nan 0.000 0.542 481 E N 0.855 121.104 120.200 0.081 0.000 2.047 481 E HA -0.045 4.305 4.350 0.000 0.000 0.191 481 E C 2.434 179.080 176.600 0.077 0.000 0.987 481 E CA 0.754 57.214 56.400 0.100 0.000 0.799 481 E CB -0.440 29.376 29.700 0.192 0.000 0.752 481 E HN 0.464 nan 8.360 nan 0.000 0.449 482 I N 0.963 121.586 120.570 0.088 0.000 2.208 482 I HA -0.319 3.851 4.170 0.000 0.000 0.245 482 I C 1.944 178.088 176.117 0.045 0.000 1.097 482 I CA 1.260 62.598 61.300 0.063 0.000 1.363 482 I CB -0.442 37.611 38.000 0.088 0.000 1.051 482 I HN 0.175 nan 8.210 nan 0.000 0.413 483 N N 0.605 119.332 118.700 0.044 0.000 2.188 483 N HA -0.182 4.558 4.740 0.000 0.000 0.184 483 N C 1.907 177.427 175.510 0.017 0.000 1.018 483 N CA 1.053 54.122 53.050 0.032 0.000 0.858 483 N CB -0.408 38.098 38.487 0.031 0.000 0.989 483 N HN 0.362 nan 8.380 nan 0.000 0.426 484 R N 0.998 121.503 120.500 0.009 0.000 2.092 484 R HA -0.032 4.308 4.340 0.000 0.000 0.231 484 R C 1.825 178.103 176.300 -0.036 0.000 1.119 484 R CA 0.845 56.935 56.100 -0.017 0.000 0.970 484 R CB -0.020 30.264 30.300 -0.028 0.000 0.864 484 R HN -0.042 nan 8.270 nan 0.000 0.440 485 V N 0.965 120.866 119.914 -0.021 0.000 2.229 485 V HA -0.193 3.928 4.120 0.000 0.000 0.243 485 V C 2.485 178.575 176.094 -0.007 0.000 1.042 485 V CA 1.938 64.218 62.300 -0.032 0.000 1.000 485 V CB -0.924 30.902 31.823 0.005 0.000 0.637 485 V HN 0.540 nan 8.190 nan 0.000 0.446 486 A N -0.280 122.552 122.820 0.020 0.000 1.986 486 A HA -0.288 4.032 4.320 0.000 0.000 0.220 486 A C 2.567 180.171 177.584 0.034 0.000 1.171 486 A CA 2.535 54.595 52.037 0.039 0.000 0.640 486 A CB -0.795 18.233 19.000 0.047 0.000 0.811 486 A HN 0.546 nan 8.150 nan 0.000 0.451 487 S N -1.361 114.350 115.700 0.019 0.000 2.387 487 S HA -0.178 4.292 4.470 0.000 0.000 0.226 487 S C 2.090 176.699 174.600 0.015 0.000 1.026 487 S CA 1.460 59.671 58.200 0.017 0.000 0.972 487 S CB -0.989 62.216 63.200 0.008 0.000 0.814 487 S HN 0.839 nan 8.310 nan 0.000 0.477 488 C N 1.535 120.831 119.300 -0.008 0.000 2.429 488 C HA 0.066 4.526 4.460 0.000 0.000 0.277 488 C C 2.507 177.508 174.990 0.018 0.000 1.262 488 C CA 0.850 59.858 59.018 -0.017 0.000 1.733 488 C CB -1.765 25.927 27.740 -0.081 0.000 2.010 488 C HN 0.685 nan 8.230 nan 0.000 0.483 489 L N 0.348 121.590 121.223 0.031 0.000 2.017 489 L HA -0.127 4.214 4.340 0.000 0.000 0.208 489 L C 3.088 180.009 176.870 0.085 0.000 1.073 489 L CA 1.950 56.831 54.840 0.068 0.000 0.745 489 L CB -0.891 41.226 42.059 0.096 0.000 0.894 489 L HN 0.332 nan 8.230 nan 0.000 0.432 490 R N 0.152 120.701 120.500 0.082 0.000 2.083 490 R HA -0.192 4.148 4.340 0.000 0.000 0.237 490 R C 2.412 178.806 176.300 0.157 0.000 1.137 490 R CA 1.446 57.608 56.100 0.103 0.000 0.951 490 R CB -0.316 30.031 30.300 0.078 0.000 0.851 490 R HN 0.242 nan 8.270 nan 0.000 0.434 491 K N 0.984 121.451 120.400 0.111 0.000 2.034 491 K HA -0.210 4.110 4.320 0.000 0.000 0.214 491 K C 1.927 178.670 176.600 0.238 0.000 1.051 491 K CA 1.702 58.057 56.287 0.112 0.000 0.931 491 K CB -0.161 32.376 32.500 0.061 0.000 0.715 491 K HN 0.182 nan 8.250 nan 0.000 0.446 492 L N -1.149 120.197 121.223 0.205 0.000 2.341 492 L HA 0.053 4.393 4.340 0.000 0.000 0.214 492 L C 1.156 178.114 176.870 0.147 0.000 1.115 492 L CA 0.650 55.615 54.840 0.210 0.000 0.820 492 L CB 0.091 42.219 42.059 0.114 0.000 0.944 492 L HN 0.630 nan 8.230 nan 0.000 0.452 493 G N 0.444 109.253 108.800 0.015 0.000 2.215 493 G HA2 -0.186 3.774 3.960 0.000 0.000 0.198 493 G HA3 -0.186 3.774 3.960 0.000 0.000 0.198 493 G C -0.212 174.602 174.900 -0.143 0.000 1.047 493 G CA -0.250 44.616 45.100 -0.391 0.000 0.747 493 G HN 0.036 nan 8.290 nan 0.000 0.495 494 V N 0.988 120.909 119.914 0.012 0.000 2.439 494 V HA 0.468 4.588 4.120 0.000 0.000 0.282 494 V C -1.234 174.951 176.094 0.152 0.000 1.039 494 V CA -1.672 60.703 62.300 0.126 0.000 0.913 494 V CB 1.546 33.484 31.823 0.192 0.000 0.983 494 V HN 0.177 nan 8.190 nan 0.000 0.460 495 P HA 0.095 nan 4.420 nan 0.000 0.267 495 P C -2.590 174.795 177.300 0.143 0.000 1.195 495 P CA -0.582 62.506 63.100 -0.020 0.000 0.773 495 P CB -0.244 31.233 31.700 -0.372 0.000 0.837 496 P HA 0.108 nan 4.420 nan 0.000 0.272 496 P C 0.986 178.450 177.300 0.274 0.000 1.223 496 P CA -0.073 63.120 63.100 0.155 0.000 0.784 496 P CB 0.355 32.102 31.700 0.077 0.000 0.923 497 L N 1.304 122.711 121.223 0.306 0.000 2.197 497 L HA -0.251 4.089 4.340 0.000 0.000 0.215 497 L C 2.524 179.579 176.870 0.308 0.000 1.095 497 L CA 1.712 56.759 54.840 0.345 0.000 0.764 497 L CB -0.649 41.528 42.059 0.195 0.000 0.897 497 L HN 0.510 nan 8.230 nan 0.000 0.436 498 R N -0.466 120.154 120.500 0.200 0.000 2.115 498 R HA -0.082 4.258 4.340 0.000 0.000 0.230 498 R C 1.927 178.311 176.300 0.141 0.000 1.111 498 R CA 1.277 57.471 56.100 0.157 0.000 0.976 498 R CB -0.722 29.630 30.300 0.088 0.000 0.870 498 R HN 0.118 nan 8.270 nan 0.000 0.445 499 V N 0.327 120.283 119.914 0.071 0.000 2.453 499 V HA -0.142 3.978 4.120 0.000 0.000 0.247 499 V C 1.838 177.935 176.094 0.004 0.000 1.048 499 V CA 1.585 63.861 62.300 -0.039 0.000 1.049 499 V CB -0.626 31.059 31.823 -0.229 0.000 0.672 499 V HN 0.385 nan 8.190 nan 0.000 0.457 500 W N 0.095 121.497 121.300 0.171 0.000 2.381 500 W HA -0.094 4.566 4.660 0.000 0.000 0.301 500 W C 2.729 179.433 176.519 0.308 0.000 1.205 500 W CA 1.353 58.830 57.345 0.220 0.000 1.285 500 W CB -0.281 29.310 29.460 0.218 0.000 1.133 500 W HN 0.018 nan 8.180 nan 0.000 0.521 501 R N -0.143 120.690 120.500 0.555 0.000 2.091 501 R HA -0.243 4.097 4.340 0.000 0.000 0.238 501 R C 2.052 178.498 176.300 0.243 0.000 1.136 501 R CA 2.144 58.531 56.100 0.479 0.000 0.959 501 R CB -0.719 29.839 30.300 0.429 0.000 0.856 501 R HN 0.261 nan 8.270 nan 0.000 0.437 502 H N 0.359 119.497 119.070 0.113 0.000 2.353 502 H HA -0.027 4.529 4.556 0.000 0.000 0.300 502 H C 1.969 177.292 175.328 -0.008 0.000 1.090 502 H CA 2.018 58.080 56.048 0.022 0.000 1.327 502 H CB 0.102 29.861 29.762 -0.005 0.000 1.383 502 H HN 0.131 nan 8.280 nan 0.000 0.508 503 R N -0.447 120.047 120.500 -0.010 0.000 2.115 503 R HA 0.024 4.364 4.340 0.000 0.000 0.230 503 R C 2.408 178.649 176.300 -0.098 0.000 1.111 503 R CA 0.874 56.927 56.100 -0.077 0.000 0.976 503 R CB -0.089 30.230 30.300 0.031 0.000 0.870 503 R HN 0.370 nan 8.270 nan 0.000 0.445 504 A N 1.021 123.819 122.820 -0.036 0.000 2.016 504 A HA -0.090 4.230 4.320 0.000 0.000 0.217 504 A C 1.957 179.288 177.584 -0.421 0.000 1.162 504 A CA 0.679 52.556 52.037 -0.268 0.000 0.662 504 A CB -0.187 18.749 19.000 -0.107 0.000 0.812 504 A HN 0.178 nan 8.150 nan 0.000 0.450 505 R N -0.241 120.084 120.500 -0.292 0.000 2.096 505 R HA -0.153 4.187 4.340 0.000 0.000 0.240 505 R C 2.653 178.789 176.300 -0.274 0.000 1.139 505 R CA 1.750 57.690 56.100 -0.267 0.000 0.952 505 R CB -0.436 29.745 30.300 -0.198 0.000 0.854 505 R HN 0.587 nan 8.270 nan 0.000 0.436 506 S N 0.250 115.780 115.700 -0.283 0.000 2.338 506 S HA -0.102 4.368 4.470 0.000 0.000 0.218 506 S C 2.098 176.552 174.600 -0.244 0.000 1.032 506 S CA 1.413 59.469 58.200 -0.241 0.000 0.999 506 S CB -0.246 62.815 63.200 -0.231 0.000 0.905 506 S HN 0.122 nan 8.310 nan 0.000 0.439 507 V N 2.955 122.684 119.914 -0.308 0.000 2.332 507 V HA -0.172 3.948 4.120 0.000 0.000 0.248 507 V C 2.828 178.659 176.094 -0.438 0.000 1.055 507 V CA 2.307 64.391 62.300 -0.360 0.000 1.038 507 V CB -0.988 30.540 31.823 -0.492 0.000 0.651 507 V HN 0.521 nan 8.190 nan 0.000 0.450 508 R N 0.357 120.517 120.500 -0.567 0.000 2.070 508 R HA -0.181 4.159 4.340 0.000 0.000 0.233 508 R C 2.359 178.538 176.300 -0.203 0.000 1.137 508 R CA 1.859 57.734 56.100 -0.375 0.000 0.945 508 R CB -0.526 29.577 30.300 -0.328 0.000 0.845 508 R HN 0.462 nan 8.270 nan 0.000 0.430 509 A N 1.373 124.078 122.820 -0.192 0.000 1.883 509 A HA -0.186 4.134 4.320 0.000 0.000 0.217 509 A C 2.243 179.767 177.584 -0.100 0.000 1.186 509 A CA 1.615 53.574 52.037 -0.130 0.000 0.624 509 A CB -0.522 18.404 19.000 -0.125 0.000 0.822 509 A HN 0.415 nan 8.150 nan 0.000 0.444 510 R N -0.714 119.722 120.500 -0.108 0.000 2.091 510 R HA -0.091 4.249 4.340 0.000 0.000 0.238 510 R C 2.094 178.370 176.300 -0.040 0.000 1.136 510 R CA 1.556 57.616 56.100 -0.068 0.000 0.959 510 R CB -0.576 29.684 30.300 -0.065 0.000 0.856 510 R HN 0.503 nan 8.270 nan 0.000 0.437 511 L N 0.412 121.605 121.223 -0.050 0.000 2.083 511 L HA -0.179 4.161 4.340 0.000 0.000 0.209 511 L C 2.260 179.125 176.870 -0.009 0.000 1.083 511 L CA 1.058 55.893 54.840 -0.008 0.000 0.752 511 L CB -0.212 41.840 42.059 -0.012 0.000 0.899 511 L HN 0.179 nan 8.230 nan 0.000 0.433 512 L N -1.415 119.786 121.223 -0.035 0.000 2.217 512 L HA -0.133 4.207 4.340 0.000 0.000 0.211 512 L C 2.518 179.375 176.870 -0.023 0.000 1.107 512 L CA 0.718 55.538 54.840 -0.032 0.000 0.783 512 L CB -0.271 41.756 42.059 -0.052 0.000 0.919 512 L HN 0.098 nan 8.230 nan 0.000 0.442 513 S N -0.798 114.887 115.700 -0.025 0.000 2.474 513 S HA -0.136 4.334 4.470 0.000 0.000 0.235 513 S C 1.828 176.425 174.600 -0.005 0.000 0.997 513 S CA 0.840 59.029 58.200 -0.019 0.000 0.949 513 S CB -0.079 63.106 63.200 -0.024 0.000 0.766 513 S HN 0.468 nan 8.310 nan 0.000 0.517 514 Q N 0.125 119.928 119.800 0.005 0.000 2.354 514 Q HA 0.225 4.565 4.340 0.000 0.000 0.203 514 Q C 1.398 177.410 176.000 0.020 0.000 0.933 514 Q CA 0.539 56.353 55.803 0.018 0.000 0.901 514 Q CB -0.003 28.756 28.738 0.036 0.000 1.007 514 Q HN 0.524 nan 8.270 nan 0.000 0.495 515 G N 0.407 109.216 108.800 0.015 0.000 2.642 515 G HA2 -0.124 3.836 3.960 0.000 0.000 0.231 515 G HA3 -0.124 3.836 3.960 0.000 0.000 0.231 515 G C 0.371 175.288 174.900 0.028 0.000 1.338 515 G CA -0.181 44.928 45.100 0.016 0.000 0.883 515 G HN 0.722 nan 8.290 nan 0.000 0.570 516 G N -1.099 107.717 108.800 0.027 0.000 2.622 516 G HA2 -0.173 3.787 3.960 0.000 0.000 0.272 516 G HA3 -0.173 3.787 3.960 0.000 0.000 0.272 516 G C 1.034 175.960 174.900 0.043 0.000 1.308 516 G CA 1.185 46.305 45.100 0.034 0.000 0.919 516 G HN 1.527 nan 8.290 nan 0.000 0.565 517 R N 0.002 120.531 120.500 0.050 0.000 2.211 517 R HA -0.052 4.288 4.340 0.000 0.000 0.240 517 R C 3.077 179.421 176.300 0.073 0.000 1.144 517 R CA 1.850 57.984 56.100 0.057 0.000 0.992 517 R CB -0.491 29.848 30.300 0.064 0.000 0.869 517 R HN 0.681 nan 8.270 nan 0.000 0.462 518 A N 0.916 123.784 122.820 0.080 0.000 1.897 518 A HA -0.035 4.285 4.320 0.000 0.000 0.215 518 A C 2.337 179.953 177.584 0.054 0.000 1.181 518 A CA 1.357 53.450 52.037 0.093 0.000 0.620 518 A CB -0.439 18.621 19.000 0.100 0.000 0.821 518 A HN 0.363 nan 8.150 nan 0.000 0.443 519 A N -0.675 122.168 122.820 0.039 0.000 1.972 519 A HA -0.085 4.236 4.320 0.000 0.000 0.219 519 A C 2.255 179.854 177.584 0.024 0.000 1.169 519 A CA 2.261 54.309 52.037 0.018 0.000 0.635 519 A CB -1.194 17.812 19.000 0.011 0.000 0.810 519 A HN 0.439 nan 8.150 nan 0.000 0.446 520 T N -0.912 113.675 114.554 0.055 0.000 2.821 520 T HA -0.173 4.177 4.350 0.000 0.000 0.267 520 T C 1.893 176.651 174.700 0.098 0.000 1.046 520 T CA 1.437 63.609 62.100 0.119 0.000 1.139 520 T CB -0.697 68.225 68.868 0.090 0.000 0.871 520 T HN 0.569 nan 8.240 nan 0.000 0.454 521 C N 1.484 120.796 119.300 0.020 0.000 2.413 521 C HA 0.016 4.476 4.460 0.000 0.000 0.276 521 C C 3.155 178.108 174.990 -0.062 0.000 1.236 521 C CA 0.661 59.633 59.018 -0.077 0.000 1.735 521 C CB -1.518 26.145 27.740 -0.128 0.000 2.031 521 C HN 0.733 nan 8.230 nan 0.000 0.474 522 G N 0.086 108.888 108.800 0.004 0.000 2.418 522 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 522 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 522 G C 1.620 176.523 174.900 0.004 0.000 1.158 522 G CA 1.218 46.353 45.100 0.058 0.000 0.771 522 G HN 0.665 nan 8.290 nan 0.000 0.545 523 K N -0.773 119.583 120.400 -0.072 0.000 2.002 523 K HA -0.085 4.235 4.320 0.000 0.000 0.209 523 K C 2.223 178.629 176.600 -0.325 0.000 1.048 523 K CA 1.259 57.417 56.287 -0.214 0.000 0.930 523 K CB -0.321 32.003 32.500 -0.293 0.000 0.714 523 K HN 0.401 nan 8.250 nan 0.000 0.438 524 Y N 0.700 120.820 120.300 -0.301 0.000 2.269 524 Y HA 0.028 4.578 4.550 0.000 0.000 0.294 524 Y C 2.043 177.650 175.900 -0.488 0.000 1.120 524 Y CA 0.730 58.488 58.100 -0.569 0.000 1.159 524 Y CB 0.063 37.909 38.460 -1.024 0.000 1.024 524 Y HN -0.039 nan 8.280 nan 0.000 0.532 525 L N -1.899 119.178 121.223 -0.243 0.000 2.217 525 L HA -0.095 4.245 4.340 0.000 0.000 0.211 525 L C 0.532 177.185 176.870 -0.362 0.000 1.107 525 L CA 1.127 55.796 54.840 -0.285 0.000 0.783 525 L CB -0.211 41.487 42.059 -0.601 0.000 0.919 525 L HN 0.161 nan 8.230 nan 0.000 0.442 526 F N -1.470 118.447 119.950 -0.056 0.000 2.764 526 F HA 0.190 4.717 4.527 0.000 0.000 0.310 526 F C 1.526 177.001 175.800 -0.542 0.000 1.124 526 F CA -0.493 57.247 58.000 -0.433 0.000 1.252 526 F CB -0.470 38.294 39.000 -0.394 0.000 1.010 526 F HN -0.084 nan 8.300 nan 0.000 0.518 527 N N 1.049 119.673 118.700 -0.126 0.000 2.289 527 N HA -0.191 4.549 4.740 0.000 0.000 0.184 527 N C 1.973 177.467 175.510 -0.027 0.000 1.016 527 N CA 1.660 54.660 53.050 -0.084 0.000 0.872 527 N CB -0.169 38.302 38.487 -0.027 0.000 0.973 527 N HN 0.510 nan 8.380 nan 0.000 0.433 528 W N -0.600 120.753 121.300 0.088 0.000 2.465 528 W HA 0.185 4.845 4.660 0.000 0.000 0.268 528 W C 1.249 177.833 176.519 0.108 0.000 1.242 528 W CA 0.631 58.034 57.345 0.098 0.000 1.248 528 W CB -0.882 28.652 29.460 0.125 0.000 1.118 528 W HN 0.071 nan 8.180 nan 0.000 0.587 529 A N 1.366 123.835 122.820 -0.585 0.000 2.169 529 A HA 0.234 4.554 4.320 0.000 0.000 0.212 529 A C 0.917 178.375 177.584 -0.211 0.000 1.153 529 A CA 1.001 52.698 52.037 -0.566 0.000 0.756 529 A CB -0.714 17.709 19.000 -0.961 0.000 0.813 529 A HN 0.096 nan 8.150 nan 0.000 0.471 530 V N -3.342 116.482 119.914 -0.150 0.000 2.581 530 V HA 0.600 4.720 4.120 0.000 0.000 0.303 530 V C 0.360 176.434 176.094 -0.033 0.000 1.041 530 V CA -0.843 61.407 62.300 -0.084 0.000 0.907 530 V CB 1.703 33.467 31.823 -0.099 0.000 0.994 530 V HN 0.125 nan 8.190 nan 0.000 0.442 531 K N 0.825 121.213 120.400 -0.019 0.000 2.284 531 K HA 0.110 4.430 4.320 0.000 0.000 0.198 531 K C 1.264 177.852 176.600 -0.021 0.000 1.048 531 K CA 1.001 57.284 56.287 -0.007 0.000 0.987 531 K CB 0.037 32.540 32.500 0.005 0.000 0.800 531 K HN 0.875 nan 8.250 nan 0.000 0.486 532 T N 2.306 116.843 114.554 -0.029 0.000 3.176 532 T HA 0.093 4.443 4.350 0.000 0.000 0.301 532 T C -0.464 174.210 174.700 -0.044 0.000 1.115 532 T CA -0.709 61.371 62.100 -0.034 0.000 1.027 532 T CB -0.180 68.668 68.868 -0.033 0.000 1.063 532 T HN -0.128 nan 8.240 nan 0.000 0.669 533 K N 4.414 124.790 120.400 -0.041 0.000 2.447 533 K HA 0.143 4.463 4.320 0.000 0.000 0.281 533 K C 0.501 177.064 176.600 -0.060 0.000 1.031 533 K CA -0.251 56.008 56.287 -0.047 0.000 1.019 533 K CB 0.848 33.328 32.500 -0.034 0.000 0.918 533 K HN 0.645 nan 8.250 nan 0.000 0.476 534 L N 2.644 123.816 121.223 -0.085 0.000 2.461 534 L HA 0.014 4.354 4.340 0.000 0.000 0.272 534 L C 0.308 177.111 176.870 -0.112 0.000 1.197 534 L CA 0.075 54.850 54.840 -0.108 0.000 0.836 534 L CB 0.461 42.428 42.059 -0.153 0.000 1.105 534 L HN 0.397 nan 8.230 nan 0.000 0.477 535 K N 3.548 123.887 120.400 -0.101 0.000 2.159 535 K HA 0.552 4.872 4.320 0.000 0.000 0.266 535 K C -1.210 175.326 176.600 -0.107 0.000 0.975 535 K CA -0.212 56.029 56.287 -0.077 0.000 0.865 535 K CB 1.166 33.643 32.500 -0.038 0.000 1.087 535 K HN 0.408 nan 8.250 nan 0.000 0.446 536 L N 3.430 124.614 121.223 -0.065 0.000 2.305 536 L HA 0.498 4.838 4.340 0.000 0.000 0.284 536 L C 0.159 177.106 176.870 0.128 0.000 1.013 536 L CA -0.950 53.860 54.840 -0.049 0.000 0.819 536 L CB 1.622 43.677 42.059 -0.007 0.000 1.227 536 L HN 0.731 nan 8.230 nan 0.000 0.417 537 T N 0.167 114.830 114.554 0.182 0.000 2.944 537 T HA 0.592 4.942 4.350 0.000 0.000 0.284 537 T C -2.547 172.279 174.700 0.209 0.000 1.010 537 T CA -2.242 59.957 62.100 0.165 0.000 1.025 537 T CB 1.423 70.354 68.868 0.105 0.000 1.079 537 T HN 0.201 nan 8.240 nan 0.000 0.516 538 P HA 0.229 nan 4.420 nan 0.000 0.267 538 P C -0.621 176.686 177.300 0.011 0.000 1.201 538 P CA -0.161 62.970 63.100 0.052 0.000 0.775 538 P CB 0.238 31.959 31.700 0.035 0.000 0.854 539 I N 4.746 125.276 120.570 -0.067 0.000 2.353 539 I HA 0.175 4.345 4.170 0.000 0.000 0.293 539 I C -0.977 175.109 176.117 -0.051 0.000 0.992 539 I CA -2.052 59.191 61.300 -0.096 0.000 1.268 539 I CB 1.615 39.489 38.000 -0.210 0.000 1.387 539 I HN 0.355 nan 8.210 nan 0.000 0.478 540 P HA -0.229 nan 4.420 nan 0.000 0.215 540 P C 1.196 178.480 177.300 -0.027 0.000 1.157 540 P CA 1.415 64.504 63.100 -0.018 0.000 0.874 540 P CB 0.198 31.894 31.700 -0.007 0.000 0.790 541 A N -0.225 122.575 122.820 -0.034 0.000 2.119 541 A HA 0.120 4.440 4.320 0.000 0.000 0.217 541 A C 2.381 179.935 177.584 -0.050 0.000 1.153 541 A CA 1.466 53.482 52.037 -0.034 0.000 0.692 541 A CB -1.175 17.809 19.000 -0.028 0.000 0.799 541 A HN 0.237 nan 8.150 nan 0.000 0.458 542 A N 0.390 123.172 122.820 -0.063 0.000 1.873 542 A HA -0.038 4.282 4.320 0.000 0.000 0.215 542 A C 2.225 179.768 177.584 -0.069 0.000 1.186 542 A CA 1.803 53.794 52.037 -0.076 0.000 0.616 542 A CB -0.812 18.140 19.000 -0.080 0.000 0.823 542 A HN 1.025 nan 8.150 nan 0.000 0.442 543 S N -1.257 114.413 115.700 -0.050 0.000 2.803 543 S HA 0.175 4.645 4.470 0.000 0.000 0.228 543 S C 0.856 175.435 174.600 -0.035 0.000 0.953 543 S CA 0.483 58.658 58.200 -0.041 0.000 0.983 543 S CB -0.070 63.113 63.200 -0.027 0.000 0.784 543 S HN 0.625 nan 8.310 nan 0.000 0.498 544 Q N -0.080 119.696 119.800 -0.040 0.000 2.140 544 Q HA 0.405 4.745 4.340 0.000 0.000 0.227 544 Q C -0.262 175.715 176.000 -0.038 0.000 0.798 544 Q CA -0.271 55.513 55.803 -0.031 0.000 0.987 544 Q CB 0.608 29.333 28.738 -0.021 0.000 1.161 544 Q HN 0.500 nan 8.270 nan 0.000 0.480 545 L N 2.062 123.249 121.223 -0.060 0.000 2.525 545 L HA -0.031 4.309 4.340 0.000 0.000 0.278 545 L C 0.435 177.263 176.870 -0.070 0.000 1.218 545 L CA 0.222 55.015 54.840 -0.078 0.000 0.878 545 L CB 0.322 42.297 42.059 -0.141 0.000 1.127 545 L HN 0.072 nan 8.230 nan 0.000 0.492 546 D N 3.638 124.016 120.400 -0.037 0.000 2.801 546 D HA 0.070 4.710 4.640 0.000 0.000 0.232 546 D C 0.556 176.858 176.300 0.004 0.000 1.128 546 D CA 0.047 54.047 54.000 -0.001 0.000 1.003 546 D CB 0.198 41.021 40.800 0.038 0.000 1.110 546 D HN 0.264 nan 8.370 nan 0.000 0.477 547 L N 1.207 122.362 121.223 -0.114 0.000 2.688 547 L HA 0.125 4.465 4.340 0.000 0.000 0.234 547 L C 0.255 177.108 176.870 -0.027 0.000 1.192 547 L CA 0.005 54.658 54.840 -0.313 0.000 0.984 547 L CB -0.296 41.447 42.059 -0.527 0.000 1.232 547 L HN 0.001 nan 8.230 nan 0.000 0.465 548 S N -0.725 115.020 115.700 0.076 0.000 2.564 548 S HA 0.492 4.962 4.470 0.000 0.000 0.278 548 S C 1.279 175.950 174.600 0.119 0.000 1.333 548 S CA -0.178 58.071 58.200 0.081 0.000 1.048 548 S CB 0.858 64.077 63.200 0.032 0.000 0.900 548 S HN 0.551 nan 8.310 nan 0.000 0.505 549 G N 1.176 110.008 108.800 0.053 0.000 2.176 549 G HA2 -0.243 3.717 3.960 0.000 0.000 0.252 549 G HA3 -0.243 3.717 3.960 0.000 0.000 0.252 549 G C 0.255 175.099 174.900 -0.094 0.000 1.024 549 G CA 0.359 45.409 45.100 -0.083 0.000 0.755 549 G HN 0.742 nan 8.290 nan 0.000 0.507 550 W N -0.468 120.714 121.300 -0.196 0.000 2.587 550 W HA 0.505 5.165 4.660 -0.000 0.000 0.307 550 W C 1.196 177.395 176.519 -0.534 0.000 1.138 550 W CA 0.967 58.076 57.345 -0.393 0.000 1.450 550 W CB -0.123 29.013 29.460 -0.540 0.000 1.149 550 W HN 0.156 nan 8.180 nan 0.000 0.512 551 F N 0.427 120.562 119.950 0.307 0.000 2.319 551 F HA 0.344 4.871 4.527 0.000 0.000 0.356 551 F C 0.440 176.340 175.800 0.167 0.000 1.100 551 F CA -0.435 57.720 58.000 0.259 0.000 1.220 551 F CB 0.162 39.295 39.000 0.221 0.000 1.506 551 F HN -0.341 nan 8.300 nan 0.000 0.512 552 V N 0.336 120.418 119.914 0.280 0.000 3.029 552 V HA 0.599 4.719 4.120 0.000 0.000 0.230 552 V C 0.722 176.937 176.094 0.201 0.000 1.254 552 V CA 0.436 62.851 62.300 0.191 0.000 1.276 552 V CB 0.356 32.272 31.823 0.155 0.000 1.080 552 V HN 0.491 nan 8.190 nan 0.000 0.495 553 A N -0.492 122.421 122.820 0.155 0.000 2.569 553 A HA 0.833 5.153 4.320 0.000 0.000 0.290 553 A C -0.295 177.031 177.584 -0.431 0.000 1.136 553 A CA 0.060 52.057 52.037 -0.068 0.000 0.710 553 A CB 1.371 20.162 19.000 -0.348 0.000 1.303 553 A HN 0.463 nan 8.150 nan 0.000 0.413 554 G N -1.358 106.855 108.800 -0.978 0.000 2.389 554 G HA2 0.557 4.517 3.960 0.000 0.000 0.328 554 G HA3 0.557 4.517 3.960 0.000 0.000 0.328 554 G C -1.063 173.224 174.900 -1.021 0.000 1.133 554 G CA -0.162 44.085 45.100 -1.421 0.000 0.891 554 G HN 0.590 nan 8.290 nan 0.000 0.485 555 Y N 0.781 120.882 120.300 -0.333 0.000 2.712 555 Y HA 0.220 4.770 4.550 0.000 0.000 0.250 555 Y C 1.267 177.094 175.900 -0.121 0.000 1.101 555 Y CA -0.783 57.214 58.100 -0.171 0.000 1.118 555 Y CB 0.319 38.706 38.460 -0.122 0.000 1.203 555 Y HN 0.580 nan 8.280 nan 0.000 0.587 556 S N -0.002 115.678 115.700 -0.033 0.000 2.544 556 S HA 0.367 4.837 4.470 0.000 0.000 0.290 556 S C 1.456 176.084 174.600 0.046 0.000 1.276 556 S CA 0.577 58.790 58.200 0.022 0.000 1.075 556 S CB 0.891 64.115 63.200 0.040 0.000 0.849 556 S HN 1.050 nan 8.310 nan 0.000 0.494 557 G N 2.925 111.752 108.800 0.046 0.000 2.234 557 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 557 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 557 G C 0.819 175.752 174.900 0.055 0.000 0.987 557 G CA 0.175 45.307 45.100 0.053 0.000 0.625 557 G HN 1.579 nan 8.290 nan 0.000 0.532 558 G N 0.075 108.913 108.800 0.063 0.000 3.088 558 G HA2 0.381 4.341 3.960 0.000 0.000 0.212 558 G HA3 0.381 4.341 3.960 0.000 0.000 0.212 558 G C 0.499 175.419 174.900 0.032 0.000 1.173 558 G CA 1.189 46.338 45.100 0.082 0.000 0.779 558 G HN 1.364 nan 8.290 nan 0.000 0.540 559 D N -0.494 119.895 120.400 -0.019 0.000 2.705 559 D HA -0.174 4.466 4.640 0.000 0.000 0.240 559 D C -0.159 176.075 176.300 -0.110 0.000 1.137 559 D CA 0.361 54.323 54.000 -0.064 0.000 0.677 559 D CB -1.273 39.502 40.800 -0.043 0.000 1.049 559 D HN 0.119 nan 8.370 nan 0.000 0.427 560 I N 1.480 121.943 120.570 -0.178 0.000 2.433 560 I HA 0.363 4.533 4.170 0.000 0.000 0.292 560 I C -0.236 175.628 176.117 -0.421 0.000 1.001 560 I CA -0.811 60.278 61.300 -0.353 0.000 1.119 560 I CB 1.393 39.048 38.000 -0.574 0.000 1.289 560 I HN 0.143 nan 8.210 nan 0.000 0.438 561 Y N 5.986 125.936 120.300 -0.583 0.000 2.331 561 Y HA 0.466 5.016 4.550 0.000 0.000 0.334 561 Y C -0.429 175.101 175.900 -0.617 0.000 0.960 561 Y CA -0.416 57.352 58.100 -0.555 0.000 1.130 561 Y CB 1.050 39.298 38.460 -0.353 0.000 1.164 561 Y HN 0.619 nan 8.280 nan 0.000 0.458 562 H N 0.000 118.390 119.070 -1.134 0.000 2.539 562 H HA 0.000 4.556 4.556 0.000 0.000 0.296 562 H CA 0.000 55.458 56.048 -0.983 0.000 1.023 562 H CB 0.000 29.158 29.762 -1.007 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496