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 4rla_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDNSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.637 176.600 0.062 0.000 0.988 6 K CA 0.000 56.297 56.287 0.017 0.000 0.838 6 K CB 0.000 32.556 32.500 0.093 0.000 1.064 7 P HA 0.367 nan 4.420 nan 0.000 0.276 7 P C -0.695 176.629 177.300 0.041 0.000 1.252 7 P CA -0.366 62.761 63.100 0.046 0.000 0.802 7 P CB 0.930 32.642 31.700 0.020 0.000 1.035 8 I N 0.627 121.183 120.570 -0.024 0.000 2.493 8 I HA 0.324 4.422 4.170 -0.120 0.000 0.298 8 I C 0.281 176.355 176.117 -0.072 0.000 0.998 8 I CA -0.616 60.610 61.300 -0.124 0.000 1.137 8 I CB 1.835 39.614 38.000 -0.369 0.000 1.310 8 I HN 0.343 nan 8.210 nan 0.000 0.445 9 E N 5.800 125.969 120.200 -0.052 0.000 2.267 9 E HA 0.421 4.699 4.350 -0.120 0.000 0.248 9 E C -1.381 175.212 176.600 -0.011 0.000 0.899 9 E CA -0.549 55.847 56.400 -0.007 0.000 0.764 9 E CB 0.858 30.573 29.700 0.025 0.000 1.227 9 E HN 0.322 nan 8.360 nan 0.000 0.421 10 I N 5.206 125.773 120.570 -0.005 0.000 2.496 10 I HA 0.246 4.344 4.170 -0.120 0.000 0.285 10 I C -0.197 175.934 176.117 0.024 0.000 1.080 10 I CA 0.202 61.504 61.300 0.002 0.000 1.404 10 I CB 0.672 38.672 38.000 0.001 0.000 1.403 10 I HN 0.547 nan 8.210 nan 0.000 0.539 11 I N 5.396 125.965 120.570 -0.002 0.000 2.478 11 I HA 0.478 4.576 4.170 -0.120 0.000 0.287 11 I C 0.347 176.466 176.117 0.004 0.000 1.042 11 I CA -0.549 60.724 61.300 -0.045 0.000 1.067 11 I CB 1.902 39.816 38.000 -0.143 0.000 1.233 11 I HN 0.637 nan 8.210 nan 0.000 0.431 12 G N 4.166 112.981 108.800 0.026 0.000 2.338 12 G HA2 0.626 4.515 3.960 -0.120 0.000 0.298 12 G HA3 0.626 4.515 3.960 -0.120 0.000 0.298 12 G C -0.359 174.611 174.900 0.117 0.000 1.140 12 G CA -0.434 44.707 45.100 0.068 0.000 0.860 12 G HN 0.754 nan 8.290 nan 0.000 0.470 13 A N 4.824 127.761 122.820 0.196 0.000 2.938 13 A HA 0.618 4.866 4.320 -0.120 0.000 0.344 13 A C -2.100 175.718 177.584 0.391 0.000 1.142 13 A CA -1.370 50.896 52.037 0.382 0.000 0.841 13 A CB 0.966 20.142 19.000 0.292 0.000 1.083 13 A HN 0.470 nan 8.150 nan 0.000 0.479 14 P HA 0.165 nan 4.420 nan 0.000 0.235 14 P C -0.961 176.571 177.300 0.386 0.000 1.765 14 P CA 0.325 63.621 63.100 0.326 0.000 1.034 14 P CB -0.491 31.366 31.700 0.262 0.000 1.984 15 F N 1.946 121.912 119.950 0.026 0.000 2.546 15 F HA 0.425 4.876 4.527 -0.127 0.000 0.320 15 F C 0.868 176.622 175.800 -0.077 0.000 1.076 15 F CA -0.657 57.252 58.000 -0.153 0.000 0.928 15 F CB 2.269 40.964 39.000 -0.508 0.000 1.189 15 F HN 0.056 nan 8.300 nan 0.000 0.465 16 S N 1.453 116.709 115.700 -0.739 0.000 2.820 16 S HA 0.168 4.566 4.470 -0.120 0.000 0.265 16 S C 0.796 175.022 174.600 -0.623 0.000 1.043 16 S CA -0.390 57.511 58.200 -0.498 0.000 1.245 16 S CB -0.005 63.045 63.200 -0.251 0.000 1.187 16 S HN 0.504 nan 8.310 nan 0.000 0.673 17 K N 2.302 122.013 120.400 -1.148 0.000 2.574 17 K HA 0.244 4.492 4.320 -0.120 0.000 0.193 17 K C 1.601 178.021 176.600 -0.301 0.000 1.035 17 K CA 0.758 56.659 56.287 -0.643 0.000 0.982 17 K CB -0.809 31.352 32.500 -0.565 0.000 0.795 17 K HN 0.575 nan 8.250 nan 0.000 0.491 18 G N 0.188 108.832 108.800 -0.259 0.000 2.920 18 G HA2 -0.079 3.810 3.960 -0.120 0.000 0.208 18 G HA3 -0.079 3.810 3.960 -0.120 0.000 0.208 18 G C -0.052 174.694 174.900 -0.256 0.000 1.159 18 G CA -0.015 45.038 45.100 -0.079 0.000 0.784 18 G HN 0.416 nan 8.290 nan 0.000 0.535 19 Q N -1.277 118.325 119.800 -0.331 0.000 2.482 19 Q HA 0.373 4.641 4.340 -0.120 0.000 0.286 19 Q C -2.569 173.281 176.000 -0.250 0.000 1.007 19 Q CA -1.816 53.716 55.803 -0.452 0.000 0.801 19 Q CB 1.804 30.170 28.738 -0.619 0.000 1.455 19 Q HN -0.067 nan 8.270 nan 0.000 0.398 20 P HA -0.240 nan 4.420 nan 0.000 0.205 20 P C -0.299 176.944 177.300 -0.096 0.000 1.164 20 P CA 1.569 64.602 63.100 -0.112 0.000 0.938 20 P CB -0.077 31.576 31.700 -0.077 0.000 0.777 21 R N 0.531 120.984 120.500 -0.079 0.000 2.441 21 R HA 0.596 4.864 4.340 -0.120 0.000 0.284 21 R C 0.854 177.112 176.300 -0.070 0.000 1.070 21 R CA -0.326 55.738 56.100 -0.060 0.000 1.047 21 R CB -0.729 29.550 30.300 -0.035 0.000 1.016 21 R HN 0.135 nan 8.270 nan 0.000 0.477 22 G N -0.822 107.941 108.800 -0.061 0.000 2.588 22 G HA2 0.447 4.335 3.960 -0.120 0.000 0.281 22 G HA3 0.447 4.335 3.960 -0.120 0.000 0.281 22 G C 0.504 175.383 174.900 -0.034 0.000 1.236 22 G CA -0.488 44.574 45.100 -0.062 0.000 0.969 22 G HN 0.855 nan 8.290 nan 0.000 0.504 23 G N -2.637 106.148 108.800 -0.025 0.000 3.288 23 G HA2 -0.184 3.705 3.960 -0.120 0.000 0.195 23 G HA3 -0.184 3.705 3.960 -0.120 0.000 0.195 23 G C 1.362 176.265 174.900 0.005 0.000 1.093 23 G CA 0.851 45.949 45.100 -0.004 0.000 0.852 23 G HN 1.255 nan 8.290 nan 0.000 0.453 24 V N 3.257 123.168 119.914 -0.004 0.000 2.453 24 V HA -0.145 3.904 4.120 -0.120 0.000 0.252 24 V C 2.699 178.811 176.094 0.030 0.000 1.068 24 V CA 2.616 64.924 62.300 0.013 0.000 1.070 24 V CB -0.654 31.171 31.823 0.003 0.000 0.664 24 V HN 0.737 nan 8.190 nan 0.000 0.461 25 E N 1.744 121.956 120.200 0.020 0.000 2.409 25 E HA -0.237 4.041 4.350 -0.120 0.000 0.198 25 E C 1.664 178.307 176.600 0.073 0.000 1.024 25 E CA 1.218 57.656 56.400 0.063 0.000 0.861 25 E CB -0.317 29.419 29.700 0.060 0.000 0.788 25 E HN 0.664 nan 8.360 nan 0.000 0.521 26 K N 0.429 120.859 120.400 0.050 0.000 2.393 26 K HA 0.144 4.392 4.320 -0.120 0.000 0.193 26 K C 1.996 178.624 176.600 0.047 0.000 1.026 26 K CA 0.404 56.719 56.287 0.047 0.000 1.064 26 K CB 0.227 32.747 32.500 0.034 0.000 0.833 26 K HN 0.214 nan 8.250 nan 0.000 0.521 27 G N 3.455 112.286 108.800 0.051 0.000 2.514 27 G HA2 -0.226 3.663 3.960 -0.120 0.000 0.217 27 G HA3 -0.226 3.663 3.960 -0.120 0.000 0.217 27 G C -0.655 174.274 174.900 0.048 0.000 1.198 27 G CA 0.764 45.893 45.100 0.048 0.000 0.780 27 G HN 0.225 nan 8.290 nan 0.000 0.565 28 P HA -0.060 nan 4.420 nan 0.000 0.219 28 P C 1.849 179.175 177.300 0.044 0.000 1.146 28 P CA 1.898 65.031 63.100 0.055 0.000 0.808 28 P CB -0.086 31.659 31.700 0.075 0.000 0.779 29 A N 0.667 123.514 122.820 0.044 0.000 1.872 29 A HA 0.066 4.314 4.320 -0.120 0.000 0.214 29 A C 2.535 180.136 177.584 0.028 0.000 1.187 29 A CA 1.801 53.859 52.037 0.035 0.000 0.614 29 A CB -1.471 17.551 19.000 0.036 0.000 0.826 29 A HN 0.216 nan 8.150 nan 0.000 0.442 30 A N -0.012 122.826 122.820 0.029 0.000 1.877 30 A HA -0.062 4.186 4.320 -0.120 0.000 0.216 30 A C 2.169 179.766 177.584 0.021 0.000 1.186 30 A CA 1.553 53.605 52.037 0.025 0.000 0.620 30 A CB -0.678 18.338 19.000 0.026 0.000 0.822 30 A HN 0.469 nan 8.150 nan 0.000 0.443 31 L N -1.329 119.907 121.223 0.022 0.000 2.046 31 L HA -0.171 4.097 4.340 -0.120 0.000 0.208 31 L C 2.887 179.766 176.870 0.014 0.000 1.077 31 L CA 1.417 56.267 54.840 0.016 0.000 0.747 31 L CB -0.526 41.542 42.059 0.015 0.000 0.896 31 L HN 0.351 nan 8.230 nan 0.000 0.432 32 R N 0.201 120.712 120.500 0.017 0.000 2.075 32 R HA -0.171 4.097 4.340 -0.120 0.000 0.232 32 R C 2.310 178.618 176.300 0.012 0.000 1.126 32 R CA 1.131 57.240 56.100 0.014 0.000 0.963 32 R CB -0.173 30.138 30.300 0.018 0.000 0.858 32 R HN 0.042 nan 8.270 nan 0.000 0.435 33 K N 0.803 121.212 120.400 0.014 0.000 2.280 33 K HA -0.052 4.196 4.320 -0.120 0.000 0.202 33 K C 1.284 177.891 176.600 0.012 0.000 1.047 33 K CA 1.342 57.637 56.287 0.013 0.000 0.942 33 K CB -0.027 32.482 32.500 0.015 0.000 0.739 33 K HN 0.162 nan 8.250 nan 0.000 0.457 34 A N -0.463 122.364 122.820 0.012 0.000 2.302 34 A HA 0.342 4.590 4.320 -0.120 0.000 0.219 34 A C 1.021 178.611 177.584 0.009 0.000 1.243 34 A CA 0.442 52.486 52.037 0.011 0.000 0.856 34 A CB -0.732 18.276 19.000 0.013 0.000 0.893 34 A HN 0.414 nan 8.150 nan 0.000 0.491 35 G N -0.953 107.852 108.800 0.008 0.000 2.198 35 G HA2 -0.250 3.639 3.960 -0.120 0.000 0.257 35 G HA3 -0.250 3.639 3.960 -0.120 0.000 0.257 35 G C 0.634 175.536 174.900 0.003 0.000 1.042 35 G CA 0.516 45.619 45.100 0.006 0.000 0.791 35 G HN 0.800 nan 8.290 nan 0.000 0.502 36 L N 0.218 121.443 121.223 0.003 0.000 1.955 36 L HA -0.007 4.261 4.340 -0.120 0.000 0.213 36 L C 2.886 179.753 176.870 -0.005 0.000 1.072 36 L CA 2.873 57.712 54.840 -0.000 0.000 0.755 36 L CB -0.800 41.259 42.059 0.001 0.000 0.888 36 L HN 0.327 nan 8.230 nan 0.000 0.432 37 V N -0.261 119.649 119.914 -0.006 0.000 2.332 37 V HA -0.307 3.741 4.120 -0.120 0.000 0.248 37 V C 2.590 178.677 176.094 -0.011 0.000 1.055 37 V CA 1.971 64.263 62.300 -0.013 0.000 1.038 37 V CB -0.825 30.993 31.823 -0.009 0.000 0.651 37 V HN 0.459 nan 8.190 nan 0.000 0.450 38 E N 0.407 120.604 120.200 -0.004 0.000 2.031 38 E HA -0.195 4.083 4.350 -0.120 0.000 0.193 38 E C 2.257 178.857 176.600 0.000 0.000 0.994 38 E CA 1.378 57.777 56.400 -0.001 0.000 0.800 38 E CB -0.328 29.373 29.700 0.002 0.000 0.752 38 E HN 0.554 nan 8.360 nan 0.000 0.447 39 K N 0.141 120.541 120.400 0.001 0.000 2.147 39 K HA -0.101 4.147 4.320 -0.120 0.000 0.205 39 K C 2.180 178.782 176.600 0.003 0.000 1.049 39 K CA 0.795 57.084 56.287 0.004 0.000 0.936 39 K CB -0.180 32.322 32.500 0.004 0.000 0.722 39 K HN 0.110 nan 8.250 nan 0.000 0.446 40 L N 1.225 122.443 121.223 -0.008 0.000 2.046 40 L HA -0.217 4.051 4.340 -0.120 0.000 0.208 40 L C 2.273 179.136 176.870 -0.012 0.000 1.077 40 L CA 1.401 56.226 54.840 -0.024 0.000 0.747 40 L CB -0.243 41.776 42.059 -0.067 0.000 0.896 40 L HN 0.164 nan 8.230 nan 0.000 0.432 41 K N 0.019 120.414 120.400 -0.008 0.000 2.113 41 K HA -0.238 4.011 4.320 -0.120 0.000 0.208 41 K C 1.674 178.286 176.600 0.021 0.000 1.047 41 K CA 1.600 57.889 56.287 0.003 0.000 0.928 41 K CB -0.132 32.368 32.500 0.000 0.000 0.716 41 K HN 0.434 nan 8.250 nan 0.000 0.446 42 E N 0.522 120.736 120.200 0.023 0.000 2.516 42 E HA -0.071 4.207 4.350 -0.120 0.000 0.199 42 E C 0.794 177.424 176.600 0.051 0.000 1.069 42 E CA 0.607 57.027 56.400 0.032 0.000 0.876 42 E CB 0.014 29.730 29.700 0.028 0.000 0.843 42 E HN 0.401 nan 8.360 nan 0.000 0.530 43 T N -1.083 113.513 114.554 0.070 0.000 2.852 43 T HA 0.115 4.393 4.350 -0.120 0.000 0.281 43 T C 0.737 175.523 174.700 0.144 0.000 0.993 43 T CA -0.832 61.340 62.100 0.119 0.000 0.933 43 T CB 0.949 69.917 68.868 0.166 0.000 1.187 43 T HN 0.085 nan 8.240 nan 0.000 0.559 44 E N -0.445 119.875 120.200 0.200 0.000 2.303 44 E HA 0.226 4.504 4.350 -0.120 0.000 0.211 44 E C -1.184 175.406 176.600 -0.017 0.000 1.223 44 E CA -0.487 55.964 56.400 0.084 0.000 1.344 44 E CB -0.650 29.077 29.700 0.046 0.000 1.299 44 E HN 0.558 nan 8.360 nan 0.000 0.441 45 Y N 0.149 120.449 120.300 -0.001 0.000 2.492 45 Y HA 0.291 4.770 4.550 -0.119 0.000 0.346 45 Y C 0.110 175.967 175.900 -0.071 0.000 0.997 45 Y CA -1.367 56.706 58.100 -0.045 0.000 1.025 45 Y CB 1.628 40.016 38.460 -0.120 0.000 1.263 45 Y HN 0.044 nan 8.280 nan 0.000 0.454 46 N N 1.624 120.362 118.700 0.064 0.000 2.488 46 N HA 0.371 5.039 4.740 -0.120 0.000 0.274 46 N C -1.376 174.133 175.510 -0.002 0.000 1.111 46 N CA 0.075 53.135 53.050 0.017 0.000 0.974 46 N CB 1.401 39.888 38.487 0.000 0.000 1.089 46 N HN 0.282 nan 8.380 nan 0.000 0.465 47 V N 3.336 123.238 119.914 -0.020 0.000 2.495 47 V HA 0.446 4.495 4.120 -0.120 0.000 0.298 47 V C 0.143 176.220 176.094 -0.029 0.000 1.031 47 V CA -0.752 61.520 62.300 -0.047 0.000 0.871 47 V CB 1.915 33.702 31.823 -0.061 0.000 0.988 47 V HN 0.572 nan 8.190 nan 0.000 0.432 48 R N 2.386 122.871 120.500 -0.026 0.000 2.532 48 R HA 0.465 4.733 4.340 -0.120 0.000 0.297 48 R C -1.418 174.886 176.300 0.006 0.000 0.984 48 R CA -0.589 55.506 56.100 -0.008 0.000 0.884 48 R CB 1.610 31.911 30.300 0.002 0.000 1.182 48 R HN 0.839 nan 8.270 nan 0.000 0.442 49 D N 1.879 122.284 120.400 0.009 0.000 2.428 49 D HA 0.045 4.613 4.640 -0.120 0.000 0.221 49 D C 0.776 177.110 176.300 0.056 0.000 1.123 49 D CA -0.245 53.773 54.000 0.029 0.000 0.869 49 D CB 0.734 41.542 40.800 0.013 0.000 1.032 49 D HN 0.575 nan 8.370 nan 0.000 0.506 50 H N 4.202 123.259 119.070 -0.021 0.000 2.521 50 H HA 0.080 4.566 4.556 -0.118 0.000 0.286 50 H C 0.899 176.210 175.328 -0.029 0.000 1.034 50 H CA 1.491 57.525 56.048 -0.024 0.000 1.278 50 H CB -0.001 29.748 29.762 -0.022 0.000 1.386 50 H HN 0.677 nan 8.280 nan 0.000 0.567 51 G N 0.622 109.510 108.800 0.147 0.000 2.685 51 G HA2 -0.203 3.685 3.960 -0.120 0.000 0.387 51 G HA3 -0.203 3.685 3.960 -0.120 0.000 0.387 51 G C -1.366 173.602 174.900 0.113 0.000 1.324 51 G CA -0.131 45.023 45.100 0.091 0.000 0.878 51 G HN 0.380 nan 8.290 nan 0.000 0.527 52 D N 0.534 120.966 120.400 0.052 0.000 2.198 52 D HA 0.523 5.091 4.640 -0.120 0.000 0.245 52 D C 1.078 177.339 176.300 -0.065 0.000 1.079 52 D CA -0.266 53.744 54.000 0.015 0.000 0.854 52 D CB 1.294 42.109 40.800 0.024 0.000 1.148 52 D HN 0.532 nan 8.370 nan 0.000 0.456 53 L N 1.032 122.143 121.223 -0.187 0.000 2.461 53 L HA 0.285 4.553 4.340 -0.120 0.000 0.272 53 L C 0.776 177.288 176.870 -0.598 0.000 1.197 53 L CA -0.396 54.184 54.840 -0.434 0.000 0.836 53 L CB 0.309 41.942 42.059 -0.710 0.000 1.105 53 L HN 0.319 nan 8.230 nan 0.000 0.477 54 A N 3.364 125.887 122.820 -0.494 0.000 2.252 54 A HA 0.628 4.876 4.320 -0.120 0.000 0.309 54 A C -0.823 176.512 177.584 -0.415 0.000 1.285 54 A CA -0.370 51.468 52.037 -0.333 0.000 0.900 54 A CB -0.102 18.805 19.000 -0.155 0.000 1.157 54 A HN 0.429 nan 8.150 nan 0.000 0.536 55 F N 1.786 121.741 119.950 0.009 0.000 2.404 55 F HA 0.475 4.934 4.527 -0.113 0.000 0.339 55 F C 0.476 176.290 175.800 0.023 0.000 1.105 55 F CA -0.619 57.373 58.000 -0.013 0.000 1.087 55 F CB 1.866 40.872 39.000 0.010 0.000 1.143 55 F HN 0.322 nan 8.300 nan 0.000 0.491 56 V N 2.925 122.950 119.914 0.186 0.000 2.472 56 V HA 0.317 4.365 4.120 -0.120 0.000 0.290 56 V C -0.800 175.374 176.094 0.133 0.000 1.037 56 V CA -0.523 61.847 62.300 0.118 0.000 0.908 56 V CB 1.555 33.411 31.823 0.055 0.000 0.985 56 V HN 0.738 nan 8.190 nan 0.000 0.454 57 D N 4.590 125.062 120.400 0.119 0.000 2.325 57 D HA 0.256 4.824 4.640 -0.120 0.000 0.251 57 D C -0.279 176.067 176.300 0.077 0.000 1.196 57 D CA 0.049 54.118 54.000 0.114 0.000 0.866 57 D CB 1.309 42.165 40.800 0.094 0.000 1.101 57 D HN 0.396 nan 8.370 nan 0.000 0.476 58 V N 7.337 127.295 119.914 0.073 0.000 2.439 58 V HA 0.201 4.249 4.120 -0.120 0.000 0.271 58 V C -1.505 174.617 176.094 0.048 0.000 1.040 58 V CA -1.142 61.187 62.300 0.049 0.000 1.002 58 V CB 0.586 32.432 31.823 0.040 0.000 1.000 58 V HN 0.620 nan 8.190 nan 0.000 0.477 59 P HA 0.049 nan 4.420 nan 0.000 0.269 59 P C 0.226 177.549 177.300 0.038 0.000 1.209 59 P CA -0.097 63.025 63.100 0.036 0.000 0.776 59 P CB 0.207 31.925 31.700 0.030 0.000 0.876 60 N N 0.227 118.949 118.700 0.037 0.000 2.716 60 N HA -0.218 4.451 4.740 -0.120 0.000 0.250 60 N C -0.375 175.165 175.510 0.050 0.000 1.033 60 N CA 0.518 53.592 53.050 0.040 0.000 0.727 60 N CB -1.289 37.220 38.487 0.036 0.000 0.950 60 N HN 0.394 nan 8.380 nan 0.000 0.541 61 D N 0.446 120.878 120.400 0.054 0.000 2.489 61 D HA 0.058 4.626 4.640 -0.120 0.000 0.237 61 D C -0.538 175.810 176.300 0.079 0.000 1.212 61 D CA 0.182 54.222 54.000 0.067 0.000 1.058 61 D CB -0.252 40.590 40.800 0.069 0.000 1.098 61 D HN 0.283 nan 8.370 nan 0.000 0.509 62 S N 3.629 119.380 115.700 0.085 0.000 2.546 62 S HA 0.108 4.506 4.470 -0.120 0.000 0.290 62 S C -2.177 172.501 174.600 0.130 0.000 1.290 62 S CA -0.977 57.280 58.200 0.094 0.000 1.069 62 S CB 0.657 63.914 63.200 0.095 0.000 0.846 62 S HN 0.375 nan 8.310 nan 0.000 0.495 63 P HA 0.065 nan 4.420 nan 0.000 0.265 63 P C -0.473 176.932 177.300 0.174 0.000 1.222 63 P CA -0.214 62.965 63.100 0.132 0.000 0.767 63 P CB -0.035 31.711 31.700 0.078 0.000 0.801 64 F N 5.403 125.406 119.950 0.088 0.000 2.556 64 F HA 0.013 4.462 4.527 -0.130 0.000 0.344 64 F C 1.388 177.236 175.800 0.080 0.000 1.255 64 F CA 0.657 58.713 58.000 0.094 0.000 1.091 64 F CB -0.806 38.275 39.000 0.134 0.000 1.325 64 F HN 0.537 nan 8.300 nan 0.000 0.627 65 Q N 2.570 122.196 119.800 -0.290 0.000 1.849 65 Q HA -0.387 3.882 4.340 -0.120 0.000 0.327 65 Q C 1.176 177.116 176.000 -0.100 0.000 1.529 65 Q CA 2.228 57.866 55.803 -0.275 0.000 0.932 65 Q CB -1.502 26.963 28.738 -0.456 0.000 2.091 65 Q HN 0.727 nan 8.270 nan 0.000 0.685 66 I N 0.406 120.938 120.570 -0.063 0.000 3.790 66 I HA 0.118 4.216 4.170 -0.120 0.000 0.305 66 I C 0.181 176.331 176.117 0.056 0.000 1.253 66 I CA 0.120 61.419 61.300 -0.001 0.000 1.355 66 I CB 1.072 39.067 38.000 -0.008 0.000 1.137 66 I HN 0.131 nan 8.210 nan 0.000 0.435 67 V N 3.418 123.401 119.914 0.114 0.000 2.540 67 V HA -0.004 4.044 4.120 -0.120 0.000 0.297 67 V C -0.001 176.201 176.094 0.180 0.000 1.024 67 V CA 0.305 62.716 62.300 0.185 0.000 1.105 67 V CB 0.207 32.223 31.823 0.321 0.000 0.938 67 V HN 0.207 nan 8.190 nan 0.000 0.482 68 K N 3.893 124.376 120.400 0.138 0.000 2.123 68 K HA 0.433 4.681 4.320 -0.120 0.000 0.259 68 K C 0.446 177.122 176.600 0.126 0.000 0.960 68 K CA -0.772 55.581 56.287 0.110 0.000 0.872 68 K CB 0.620 33.154 32.500 0.057 0.000 1.079 68 K HN 0.652 nan 8.250 nan 0.000 0.440 69 N N 0.546 119.314 118.700 0.112 0.000 2.716 69 N HA -0.143 4.526 4.740 -0.120 0.000 0.250 69 N C -2.309 173.297 175.510 0.160 0.000 1.033 69 N CA 0.294 53.413 53.050 0.115 0.000 0.727 69 N CB -1.326 37.208 38.487 0.077 0.000 0.950 69 N HN 0.468 nan 8.380 nan 0.000 0.541 70 P HA -0.155 nan 4.420 nan 0.000 0.213 70 P C 1.430 178.759 177.300 0.049 0.000 1.170 70 P CA 1.462 64.698 63.100 0.227 0.000 0.898 70 P CB 0.114 31.955 31.700 0.236 0.000 0.787 71 R N -0.563 119.949 120.500 0.021 0.000 2.120 71 R HA -0.036 4.233 4.340 -0.120 0.000 0.234 71 R C 2.366 178.633 176.300 -0.054 0.000 1.123 71 R CA 1.481 57.551 56.100 -0.049 0.000 0.975 71 R CB -0.853 29.445 30.300 -0.002 0.000 0.866 71 R HN 0.213 nan 8.270 nan 0.000 0.446 72 S N 0.324 116.043 115.700 0.032 0.000 2.357 72 S HA -0.068 4.330 4.470 -0.120 0.000 0.221 72 S C 2.124 176.745 174.600 0.036 0.000 1.031 72 S CA 1.121 59.373 58.200 0.086 0.000 0.982 72 S CB -0.091 63.236 63.200 0.211 0.000 0.853 72 S HN 0.053 nan 8.310 nan 0.000 0.458 73 V N 1.889 121.883 119.914 0.134 0.000 2.427 73 V HA -0.097 3.952 4.120 -0.120 0.000 0.248 73 V C 2.584 178.581 176.094 -0.162 0.000 1.051 73 V CA 1.836 64.211 62.300 0.124 0.000 1.048 73 V CB -1.479 30.555 31.823 0.352 0.000 0.666 73 V HN 0.582 nan 8.190 nan 0.000 0.456 74 G N -0.175 108.333 108.800 -0.486 0.000 2.404 74 G HA2 -0.292 3.596 3.960 -0.120 0.000 0.215 74 G HA3 -0.292 3.596 3.960 -0.120 0.000 0.215 74 G C 1.596 176.373 174.900 -0.205 0.000 1.174 74 G CA 1.105 45.739 45.100 -0.777 0.000 0.780 74 G HN 0.452 nan 8.290 nan 0.000 0.537 75 K N 0.948 121.219 120.400 -0.216 0.000 2.009 75 K HA 0.068 4.316 4.320 -0.120 0.000 0.210 75 K C 2.778 179.246 176.600 -0.221 0.000 1.049 75 K CA 1.627 57.802 56.287 -0.186 0.000 0.929 75 K CB -0.697 31.733 32.500 -0.116 0.000 0.714 75 K HN 0.173 nan 8.250 nan 0.000 0.440 76 A N 1.153 123.788 122.820 -0.308 0.000 1.892 76 A HA -0.236 4.012 4.320 -0.120 0.000 0.218 76 A C 2.027 179.460 177.584 -0.252 0.000 1.188 76 A CA 2.094 53.870 52.037 -0.434 0.000 0.631 76 A CB -0.868 17.247 19.000 -1.477 0.000 0.822 76 A HN 0.436 nan 8.150 nan 0.000 0.447 77 N N -0.631 117.952 118.700 -0.195 0.000 2.166 77 N HA -0.163 4.505 4.740 -0.120 0.000 0.186 77 N C 1.808 177.173 175.510 -0.243 0.000 1.019 77 N CA 1.480 54.539 53.050 0.015 0.000 0.856 77 N CB -0.278 38.434 38.487 0.374 0.000 0.993 77 N HN 0.778 nan 8.380 nan 0.000 0.426 78 E N 1.079 120.883 120.200 -0.659 0.000 2.051 78 E HA -0.214 4.065 4.350 -0.120 0.000 0.192 78 E C 1.945 178.158 176.600 -0.645 0.000 0.991 78 E CA 0.992 56.567 56.400 -1.375 0.000 0.799 78 E CB -0.008 28.835 29.700 -1.427 0.000 0.748 78 E HN 0.320 nan 8.360 nan 0.000 0.449 79 Q N 0.180 119.763 119.800 -0.362 0.000 2.096 79 Q HA -0.208 4.060 4.340 -0.120 0.000 0.204 79 Q C 2.346 178.264 176.000 -0.137 0.000 0.982 79 Q CA 1.430 57.114 55.803 -0.200 0.000 0.850 79 Q CB -0.100 28.573 28.738 -0.108 0.000 0.901 79 Q HN 0.329 nan 8.270 nan 0.000 0.422 80 L N 0.565 121.745 121.223 -0.072 0.000 2.017 80 L HA -0.079 4.189 4.340 -0.120 0.000 0.208 80 L C 2.265 179.112 176.870 -0.038 0.000 1.073 80 L CA 2.210 57.042 54.840 -0.013 0.000 0.745 80 L CB -0.914 41.189 42.059 0.074 0.000 0.894 80 L HN 0.238 nan 8.230 nan 0.000 0.432 81 A N -0.417 122.362 122.820 -0.069 0.000 1.948 81 A HA -0.197 4.051 4.320 -0.120 0.000 0.220 81 A C 2.445 180.008 177.584 -0.034 0.000 1.177 81 A CA 2.089 54.115 52.037 -0.017 0.000 0.636 81 A CB -1.215 17.765 19.000 -0.034 0.000 0.815 81 A HN 0.618 nan 8.150 nan 0.000 0.449 82 A N -0.542 122.216 122.820 -0.103 0.000 1.858 82 A HA -0.010 4.238 4.320 -0.120 0.000 0.216 82 A C 2.241 179.803 177.584 -0.038 0.000 1.190 82 A CA 1.898 53.891 52.037 -0.073 0.000 0.617 82 A CB -1.076 17.861 19.000 -0.106 0.000 0.827 82 A HN 0.473 nan 8.150 nan 0.000 0.443 83 V N -0.195 119.685 119.914 -0.058 0.000 2.295 83 V HA -0.246 3.802 4.120 -0.120 0.000 0.246 83 V C 2.564 178.632 176.094 -0.042 0.000 1.049 83 V CA 1.980 64.240 62.300 -0.065 0.000 1.024 83 V CB -1.081 30.637 31.823 -0.175 0.000 0.648 83 V HN 0.359 nan 8.190 nan 0.000 0.447 84 V N 0.576 120.478 119.914 -0.020 0.000 2.233 84 V HA -0.312 3.736 4.120 -0.120 0.000 0.247 84 V C 2.800 178.934 176.094 0.067 0.000 1.050 84 V CA 2.314 64.630 62.300 0.028 0.000 1.010 84 V CB -1.369 30.502 31.823 0.078 0.000 0.637 84 V HN 0.562 nan 8.190 nan 0.000 0.444 85 A N -0.151 122.714 122.820 0.076 0.000 1.948 85 A HA -0.314 3.935 4.320 -0.120 0.000 0.220 85 A C 2.186 179.809 177.584 0.066 0.000 1.177 85 A CA 2.346 54.436 52.037 0.088 0.000 0.636 85 A CB -0.587 18.455 19.000 0.069 0.000 0.815 85 A HN 0.629 nan 8.150 nan 0.000 0.449 86 E N 0.138 120.364 120.200 0.044 0.000 2.031 86 E HA -0.170 4.109 4.350 -0.120 0.000 0.193 86 E C 2.163 178.795 176.600 0.054 0.000 0.994 86 E CA 2.557 58.982 56.400 0.041 0.000 0.800 86 E CB -0.609 29.113 29.700 0.036 0.000 0.752 86 E HN 0.678 nan 8.360 nan 0.000 0.447 87 T N -1.608 112.980 114.554 0.058 0.000 2.821 87 T HA -0.121 4.157 4.350 -0.120 0.000 0.267 87 T C 1.841 176.588 174.700 0.079 0.000 1.046 87 T CA 0.973 63.111 62.100 0.064 0.000 1.139 87 T CB -0.264 68.636 68.868 0.054 0.000 0.871 87 T HN 0.040 nan 8.240 nan 0.000 0.454 88 Q N 1.262 121.123 119.800 0.101 0.000 2.084 88 Q HA -0.043 4.225 4.340 -0.120 0.000 0.202 88 Q C 2.320 178.404 176.000 0.139 0.000 0.978 88 Q CA 1.587 57.489 55.803 0.164 0.000 0.844 88 Q CB -0.385 28.501 28.738 0.248 0.000 0.898 88 Q HN 0.653 nan 8.270 nan 0.000 0.426 89 K N 0.675 121.127 120.400 0.086 0.000 2.103 89 K HA -0.107 4.142 4.320 -0.120 0.000 0.207 89 K C 1.195 177.825 176.600 0.049 0.000 1.048 89 K CA 1.133 57.449 56.287 0.047 0.000 0.930 89 K CB 0.107 32.627 32.500 0.032 0.000 0.716 89 K HN 0.123 nan 8.250 nan 0.000 0.444 90 N N 0.060 118.794 118.700 0.056 0.000 2.434 90 N HA 0.006 4.674 4.740 -0.120 0.000 0.196 90 N C 0.329 175.874 175.510 0.059 0.000 1.183 90 N CA 1.066 54.145 53.050 0.048 0.000 0.849 90 N CB 0.751 39.264 38.487 0.042 0.000 0.992 90 N HN 0.439 nan 8.380 nan 0.000 0.460 91 G N 1.254 110.106 108.800 0.085 0.000 2.198 91 G HA2 -0.272 3.616 3.960 -0.120 0.000 0.257 91 G HA3 -0.272 3.616 3.960 -0.120 0.000 0.257 91 G C 0.248 175.203 174.900 0.092 0.000 1.042 91 G CA 0.802 45.963 45.100 0.101 0.000 0.791 91 G HN 0.509 nan 8.290 nan 0.000 0.502 92 T N -2.019 112.590 114.554 0.091 0.000 2.950 92 T HA 0.769 5.048 4.350 -0.120 0.000 0.288 92 T C 0.261 175.004 174.700 0.071 0.000 1.035 92 T CA -1.080 61.063 62.100 0.071 0.000 1.028 92 T CB 2.242 71.140 68.868 0.050 0.000 1.109 92 T HN 0.510 nan 8.240 nan 0.000 0.514 93 I N 2.949 123.553 120.570 0.057 0.000 2.342 93 I HA 0.298 4.396 4.170 -0.120 0.000 0.291 93 I C 0.713 176.833 176.117 0.006 0.000 1.010 93 I CA -0.705 60.622 61.300 0.046 0.000 1.308 93 I CB 1.513 39.584 38.000 0.118 0.000 1.400 93 I HN 0.839 nan 8.210 nan 0.000 0.488 94 S N 5.847 121.531 115.700 -0.027 0.000 2.537 94 S HA 0.605 5.003 4.470 -0.120 0.000 0.275 94 S C -0.429 174.163 174.600 -0.014 0.000 1.272 94 S CA -0.722 57.461 58.200 -0.027 0.000 1.050 94 S CB 1.721 64.899 63.200 -0.036 0.000 0.961 94 S HN 0.341 nan 8.310 nan 0.000 0.496 95 V N 3.638 123.553 119.914 0.001 0.000 2.398 95 V HA 0.299 4.347 4.120 -0.120 0.000 0.282 95 V C -0.362 175.742 176.094 0.017 0.000 1.014 95 V CA -0.730 61.585 62.300 0.025 0.000 0.838 95 V CB 1.255 33.106 31.823 0.047 0.000 1.018 95 V HN 0.854 nan 8.190 nan 0.000 0.432 96 V N 6.349 126.277 119.914 0.024 0.000 2.546 96 V HA 0.427 4.475 4.120 -0.120 0.000 0.284 96 V C 0.029 176.152 176.094 0.048 0.000 1.050 96 V CA -0.347 61.978 62.300 0.042 0.000 0.981 96 V CB 1.689 33.556 31.823 0.073 0.000 0.990 96 V HN 0.631 nan 8.190 nan 0.000 0.474 97 L N 5.104 126.362 121.223 0.058 0.000 2.324 97 L HA 0.557 4.825 4.340 -0.120 0.000 0.274 97 L C 0.861 177.783 176.870 0.086 0.000 1.012 97 L CA -0.287 54.588 54.840 0.058 0.000 0.859 97 L CB 1.094 43.183 42.059 0.049 0.000 1.224 97 L HN 0.773 nan 8.230 nan 0.000 0.429 98 G N 1.321 110.172 108.800 0.086 0.000 2.588 98 G HA2 0.587 4.475 3.960 -0.120 0.000 0.278 98 G HA3 0.587 4.475 3.960 -0.120 0.000 0.278 98 G C 0.191 175.149 174.900 0.096 0.000 1.307 98 G CA 0.243 45.407 45.100 0.107 0.000 1.016 98 G HN 0.885 nan 8.290 nan 0.000 0.503 99 G N -0.685 108.174 108.800 0.098 0.000 2.719 99 G HA2 0.149 4.037 3.960 -0.120 0.000 0.686 99 G HA3 0.149 4.037 3.960 -0.120 0.000 0.686 99 G C -0.319 174.641 174.900 0.100 0.000 1.201 99 G CA 0.087 45.256 45.100 0.115 0.000 0.768 99 G HN 1.135 nan 8.290 nan 0.000 0.629 100 D N 0.115 120.574 120.400 0.099 0.000 2.383 100 D HA 0.431 4.999 4.640 -0.120 0.000 0.248 100 D C 1.529 177.926 176.300 0.160 0.000 1.170 100 D CA 0.275 54.347 54.000 0.121 0.000 0.977 100 D CB 0.400 41.260 40.800 0.100 0.000 1.120 100 D HN 1.051 nan 8.370 nan 0.000 0.481 101 N N 0.026 118.834 118.700 0.179 0.000 2.334 101 N HA -0.241 4.427 4.740 -0.120 0.000 0.187 101 N C 1.935 177.600 175.510 0.259 0.000 1.016 101 N CA 2.254 55.426 53.050 0.202 0.000 0.879 101 N CB -0.860 nan 38.487 nan 0.000 0.965 101 N HN 0.578 nan 8.380 nan 0.000 0.438 102 S N -0.009 115.841 115.700 0.249 0.000 2.370 102 S HA -0.165 4.233 4.470 -0.120 0.000 0.226 102 S C 1.826 176.560 174.600 0.223 0.000 1.033 102 S CA 1.802 60.142 58.200 0.234 0.000 1.011 102 S CB -0.354 62.995 63.200 0.247 0.000 0.852 102 S HN 0.504 nan 8.310 nan 0.000 0.457 103 M N 1.863 121.591 119.600 0.213 0.000 2.706 103 M HA 0.137 4.545 4.480 -0.120 0.000 0.253 103 M C 2.218 178.637 176.300 0.197 0.000 1.063 103 M CA 0.765 56.169 55.300 0.173 0.000 1.067 103 M CB -1.997 30.692 32.600 0.149 0.000 1.423 103 M HN 0.608 nan 8.290 nan 0.000 0.530 104 A N 0.244 123.207 122.820 0.238 0.000 2.066 104 A HA -0.035 4.213 4.320 -0.120 0.000 0.218 104 A C 2.202 179.948 177.584 0.271 0.000 1.157 104 A CA 0.682 52.891 52.037 0.287 0.000 0.670 104 A CB -0.507 18.750 19.000 0.428 0.000 0.804 104 A HN 0.473 nan 8.150 nan 0.000 0.453 105 I N -0.301 120.415 120.570 0.244 0.000 2.142 105 I HA -0.182 3.916 4.170 -0.120 0.000 0.240 105 I C 2.773 179.063 176.117 0.288 0.000 1.078 105 I CA 1.218 62.653 61.300 0.225 0.000 1.343 105 I CB -0.939 37.170 38.000 0.182 0.000 1.046 105 I HN 0.352 nan 8.210 nan 0.000 0.405 106 G N 0.080 109.066 108.800 0.310 0.000 2.480 106 G HA2 -0.339 3.549 3.960 -0.120 0.000 0.216 106 G HA3 -0.339 3.549 3.960 -0.120 0.000 0.216 106 G C 1.788 176.819 174.900 0.217 0.000 1.200 106 G CA 1.239 46.509 45.100 0.283 0.000 0.782 106 G HN 0.394 nan 8.290 nan 0.000 0.554 107 S N 0.336 116.156 115.700 0.200 0.000 2.359 107 S HA -0.140 4.258 4.470 -0.120 0.000 0.223 107 S C 2.451 177.173 174.600 0.203 0.000 1.039 107 S CA 1.576 59.906 58.200 0.216 0.000 1.042 107 S CB -0.347 63.017 63.200 0.273 0.000 0.915 107 S HN 0.366 nan 8.310 nan 0.000 0.439 108 I N 0.891 121.514 120.570 0.089 0.000 2.202 108 I HA -0.137 3.961 4.170 -0.120 0.000 0.242 108 I C 2.672 178.843 176.117 0.090 0.000 1.091 108 I CA 1.194 62.449 61.300 -0.076 0.000 1.368 108 I CB -0.617 37.301 38.000 -0.136 0.000 1.058 108 I HN 0.297 nan 8.210 nan 0.000 0.410 109 S N 1.038 116.833 115.700 0.159 0.000 2.351 109 S HA -0.170 4.228 4.470 -0.120 0.000 0.220 109 S C 2.199 176.917 174.600 0.196 0.000 1.035 109 S CA 1.581 59.899 58.200 0.197 0.000 1.031 109 S CB -1.054 62.343 63.200 0.328 0.000 0.928 109 S HN 0.634 nan 8.310 nan 0.000 0.433 110 G N 0.763 109.687 108.800 0.206 0.000 2.469 110 G HA2 -0.320 3.568 3.960 -0.120 0.000 0.219 110 G HA3 -0.320 3.568 3.960 -0.120 0.000 0.219 110 G C 1.181 176.216 174.900 0.225 0.000 1.150 110 G CA 1.371 46.575 45.100 0.174 0.000 0.763 110 G HN 0.691 nan 8.290 nan 0.000 0.561 111 H N 0.587 119.736 119.070 0.133 0.000 2.353 111 H HA 0.024 4.507 4.556 -0.122 0.000 0.300 111 H C 2.826 178.253 175.328 0.165 0.000 1.090 111 H CA 0.922 57.072 56.048 0.171 0.000 1.327 111 H CB 0.090 29.976 29.762 0.207 0.000 1.383 111 H HN 0.363 nan 8.280 nan 0.000 0.508 112 A N 1.231 124.100 122.820 0.083 0.000 1.933 112 A HA -0.157 4.091 4.320 -0.120 0.000 0.218 112 A C 2.387 179.991 177.584 0.032 0.000 1.175 112 A CA 1.179 53.216 52.037 -0.001 0.000 0.628 112 A CB -0.444 18.564 19.000 0.013 0.000 0.814 112 A HN 0.443 nan 8.150 nan 0.000 0.444 113 R N -0.765 119.778 120.500 0.071 0.000 2.170 113 R HA -0.112 4.156 4.340 -0.120 0.000 0.242 113 R C 1.633 177.938 176.300 0.008 0.000 1.145 113 R CA 1.585 57.716 56.100 0.050 0.000 0.984 113 R CB -0.322 30.020 30.300 0.071 0.000 0.869 113 R HN 0.455 nan 8.270 nan 0.000 0.455 114 V N -1.525 118.393 119.914 0.007 0.000 3.263 114 V HA -0.003 4.045 4.120 -0.120 0.000 0.248 114 V C -0.016 175.859 176.094 -0.365 0.000 1.145 114 V CA 0.776 62.997 62.300 -0.133 0.000 1.107 114 V CB -0.027 31.757 31.823 -0.065 0.000 0.797 114 V HN 0.261 nan 8.190 nan 0.000 0.467 115 H N 0.780 119.841 119.070 -0.015 0.000 2.448 115 H HA 0.267 4.751 4.556 -0.121 0.000 0.237 115 H C -1.981 173.283 175.328 -0.108 0.000 1.391 115 H CA -1.342 54.667 56.048 -0.065 0.000 1.477 115 H CB 1.150 30.853 29.762 -0.098 0.000 1.520 115 H HN 0.095 nan 8.280 nan 0.000 0.502 116 P HA -0.139 nan 4.420 nan 0.000 0.231 116 P C 0.334 177.632 177.300 -0.003 0.000 1.158 116 P CA 1.013 64.111 63.100 -0.004 0.000 0.763 116 P CB 0.494 32.192 31.700 -0.004 0.000 0.805 117 D N -0.503 119.904 120.400 0.011 0.000 2.368 117 D HA 0.043 4.611 4.640 -0.120 0.000 0.218 117 D C 0.890 177.189 176.300 -0.003 0.000 1.112 117 D CA -0.386 53.617 54.000 0.005 0.000 0.834 117 D CB -0.686 40.122 40.800 0.014 0.000 0.953 117 D HN 0.081 nan 8.370 nan 0.000 0.505 118 L N 0.808 122.015 121.223 -0.026 0.000 2.479 118 L HA 0.334 4.603 4.340 -0.120 0.000 0.270 118 L C 0.304 177.181 176.870 0.012 0.000 1.236 118 L CA -1.595 53.224 54.840 -0.035 0.000 0.823 118 L CB -0.315 41.651 42.059 -0.154 0.000 1.098 118 L HN 0.207 nan 8.230 nan 0.000 0.500 119 C N -0.759 118.578 119.300 0.061 0.000 2.634 119 C HA 0.894 5.282 4.460 -0.120 0.000 0.313 119 C C -0.053 175.030 174.990 0.155 0.000 1.198 119 C CA -1.002 58.070 59.018 0.090 0.000 1.605 119 C CB 0.844 28.640 27.740 0.093 0.000 2.196 119 C HN 0.747 nan 8.230 nan 0.000 0.486 120 V N 3.096 123.102 119.914 0.154 0.000 2.370 120 V HA 0.420 4.469 4.120 -0.120 0.000 0.283 120 V C -0.040 176.178 176.094 0.206 0.000 1.023 120 V CA -0.205 62.226 62.300 0.219 0.000 0.857 120 V CB 1.298 33.236 31.823 0.191 0.000 0.985 120 V HN 0.819 nan 8.190 nan 0.000 0.443 121 I N 4.965 125.676 120.570 0.235 0.000 2.307 121 I HA 0.254 4.353 4.170 -0.120 0.000 0.289 121 I C -0.527 175.715 176.117 0.208 0.000 1.021 121 I CA -0.207 61.210 61.300 0.195 0.000 1.224 121 I CB 0.922 39.028 38.000 0.176 0.000 1.376 121 I HN 0.669 nan 8.210 nan 0.000 0.470 122 W N 8.533 129.807 121.300 -0.044 0.000 2.289 122 W HA 0.391 5.029 4.660 -0.038 0.000 0.342 122 W C -1.224 175.293 176.519 -0.002 0.000 0.958 122 W CA -0.514 56.812 57.345 -0.033 0.000 1.492 122 W CB 1.255 30.630 29.460 -0.142 0.000 1.336 122 W HN 0.107 nan 8.180 nan 0.000 0.371 123 V N 6.855 126.640 119.914 -0.215 0.000 2.427 123 V HA 0.215 4.263 4.120 -0.120 0.000 0.268 123 V C 0.132 176.014 176.094 -0.353 0.000 1.046 123 V CA 0.539 62.612 62.300 -0.378 0.000 0.970 123 V CB 0.850 32.063 31.823 -1.018 0.000 1.001 123 V HN 0.428 nan 8.190 nan 0.000 0.476 124 D N 3.161 123.541 120.400 -0.034 0.000 2.694 124 D HA 0.413 4.981 4.640 -0.120 0.000 0.260 124 D C 0.184 176.575 176.300 0.151 0.000 1.250 124 D CA -0.025 54.027 54.000 0.087 0.000 0.763 124 D CB 2.430 43.403 40.800 0.287 0.000 1.311 124 D HN 0.392 nan 8.370 nan 0.000 0.420 125 A N 0.870 123.795 122.820 0.174 0.000 2.275 125 A HA 0.223 4.471 4.320 -0.120 0.000 0.212 125 A C -0.069 177.357 177.584 -0.264 0.000 1.201 125 A CA 0.791 52.806 52.037 -0.037 0.000 0.843 125 A CB -0.199 18.736 19.000 -0.108 0.000 0.873 125 A HN 0.460 nan 8.150 nan 0.000 0.492 126 H N -2.799 116.315 119.070 0.074 0.000 2.865 126 H HA 0.423 4.902 4.556 -0.129 0.000 0.372 126 H C 1.173 176.522 175.328 0.035 0.000 1.173 126 H CA 0.048 56.110 56.048 0.023 0.000 1.147 126 H CB 1.290 31.067 29.762 0.025 0.000 1.805 126 H HN 0.091 nan 8.280 nan 0.000 0.553 127 T N -2.668 111.843 114.554 -0.071 0.000 2.978 127 T HA -0.028 4.250 4.350 -0.120 0.000 0.262 127 T C 0.138 174.763 174.700 -0.126 0.000 1.063 127 T CA 0.552 62.393 62.100 -0.431 0.000 1.140 127 T CB -0.149 68.351 68.868 -0.613 0.000 0.886 127 T HN 0.668 nan 8.240 nan 0.000 0.470 128 D N 0.369 120.766 120.400 -0.005 0.000 2.708 128 D HA -0.138 4.430 4.640 -0.120 0.000 0.236 128 D C -0.039 176.219 176.300 -0.071 0.000 1.146 128 D CA 0.332 54.340 54.000 0.013 0.000 0.662 128 D CB -1.633 39.278 40.800 0.185 0.000 1.059 128 D HN 0.564 nan 8.370 nan 0.000 0.428 129 I N -0.396 120.111 120.570 -0.105 0.000 3.736 129 I HA 0.019 4.118 4.170 -0.120 0.000 0.338 129 I C 0.204 176.245 176.117 -0.127 0.000 1.558 129 I CA -0.287 60.940 61.300 -0.122 0.000 1.147 129 I CB 0.081 38.011 38.000 -0.117 0.000 1.275 129 I HN -0.117 nan 8.210 nan 0.000 0.454 130 N N 1.598 120.234 118.700 -0.107 0.000 2.525 130 N HA 0.190 4.858 4.740 -0.120 0.000 0.271 130 N C 0.099 175.475 175.510 -0.223 0.000 1.194 130 N CA 0.261 53.240 53.050 -0.118 0.000 0.964 130 N CB 1.278 39.728 38.487 -0.062 0.000 1.126 130 N HN 0.246 nan 8.380 nan 0.000 0.452 131 T N -1.465 112.914 114.554 -0.291 0.000 2.936 131 T HA 0.405 4.683 4.350 -0.120 0.000 0.282 131 T C -1.920 172.559 174.700 -0.368 0.000 1.003 131 T CA -1.805 59.947 62.100 -0.580 0.000 1.005 131 T CB 1.772 70.253 68.868 -0.646 0.000 1.097 131 T HN 0.113 nan 8.240 nan 0.000 0.532 132 P HA -0.001 nan 4.420 nan 0.000 0.220 132 P C 1.326 178.600 177.300 -0.043 0.000 1.144 132 P CA 0.908 63.948 63.100 -0.100 0.000 0.800 132 P CB -0.062 31.665 31.700 0.046 0.000 0.772 133 L N -1.736 119.448 121.223 -0.065 0.000 2.249 133 L HA -0.015 4.253 4.340 -0.120 0.000 0.207 133 L C 2.212 179.062 176.870 -0.033 0.000 1.090 133 L CA 1.788 56.614 54.840 -0.022 0.000 0.802 133 L CB -1.148 40.920 42.059 0.015 0.000 0.947 133 L HN 0.101 nan 8.230 nan 0.000 0.453 134 T N -4.455 110.066 114.554 -0.056 0.000 3.065 134 T HA 0.018 4.296 4.350 -0.120 0.000 0.252 134 T C 0.926 175.607 174.700 -0.032 0.000 1.099 134 T CA -0.001 62.075 62.100 -0.040 0.000 1.063 134 T CB -0.655 68.190 68.868 -0.039 0.000 0.948 134 T HN 0.209 nan 8.240 nan 0.000 0.506 135 T N 1.432 115.965 114.554 -0.035 0.000 2.908 135 T HA 0.208 4.486 4.350 -0.120 0.000 0.301 135 T C 1.072 175.773 174.700 0.002 0.000 1.019 135 T CA -0.090 62.005 62.100 -0.008 0.000 1.152 135 T CB 1.297 70.171 68.868 0.009 0.000 0.966 135 T HN 0.156 nan 8.240 nan 0.000 0.540 136 S N 1.721 117.427 115.700 0.011 0.000 2.527 136 S HA 0.143 4.541 4.470 -0.120 0.000 0.222 136 S C 0.586 175.197 174.600 0.018 0.000 0.985 136 S CA 0.066 58.272 58.200 0.010 0.000 0.921 136 S CB -0.297 62.910 63.200 0.012 0.000 0.772 136 S HN 0.990 nan 8.310 nan 0.000 0.529 137 S N -1.141 114.577 115.700 0.030 0.000 2.572 137 S HA 0.574 4.973 4.470 -0.120 0.000 0.274 137 S C 0.684 175.311 174.600 0.046 0.000 1.150 137 S CA -0.341 57.879 58.200 0.034 0.000 0.944 137 S CB 1.035 64.260 63.200 0.041 0.000 1.071 137 S HN 0.098 nan 8.310 nan 0.000 0.479 138 G N 1.576 110.403 108.800 0.044 0.000 2.653 138 G HA2 -0.075 3.813 3.960 -0.120 0.000 0.212 138 G HA3 -0.075 3.813 3.960 -0.120 0.000 0.212 138 G C 0.287 175.235 174.900 0.080 0.000 1.138 138 G CA -0.117 45.023 45.100 0.067 0.000 0.782 138 G HN 0.740 nan 8.290 nan 0.000 0.535 139 N N 0.605 119.340 118.700 0.058 0.000 2.374 139 N HA 0.003 4.671 4.740 -0.120 0.000 0.269 139 N C 1.161 176.752 175.510 0.135 0.000 1.310 139 N CA 0.121 53.192 53.050 0.034 0.000 0.877 139 N CB 1.122 39.578 38.487 -0.051 0.000 1.096 139 N HN 0.098 nan 8.380 nan 0.000 0.484 140 L N 1.911 123.208 121.223 0.123 0.000 2.622 140 L HA -0.095 4.173 4.340 -0.120 0.000 0.233 140 L C 1.921 178.931 176.870 0.235 0.000 1.156 140 L CA 0.537 55.478 54.840 0.168 0.000 0.866 140 L CB -0.453 41.696 42.059 0.151 0.000 0.980 140 L HN 0.711 nan 8.230 nan 0.000 0.448 141 H N -3.160 115.952 119.070 0.070 0.000 2.547 141 H HA 0.074 4.561 4.556 -0.115 0.000 0.272 141 H C 1.806 177.193 175.328 0.097 0.000 0.989 141 H CA 0.470 56.569 56.048 0.085 0.000 1.214 141 H CB 0.070 29.861 29.762 0.048 0.000 1.389 141 H HN 0.195 nan 8.280 nan 0.000 0.577 142 G N 0.174 109.094 108.800 0.200 0.000 3.233 142 G HA2 0.034 3.922 3.960 -0.120 0.000 0.234 142 G HA3 0.034 3.922 3.960 -0.120 0.000 0.234 142 G C 0.870 175.802 174.900 0.053 0.000 1.137 142 G CA -0.265 44.848 45.100 0.022 0.000 0.763 142 G HN 0.466 nan 8.290 nan 0.000 0.549 143 Q N -0.133 119.733 119.800 0.110 0.000 2.164 143 Q HA 0.091 4.359 4.340 -0.120 0.000 0.226 143 Q C -0.982 175.127 176.000 0.181 0.000 0.813 143 Q CA -0.714 55.149 55.803 0.100 0.000 0.978 143 Q CB 0.793 29.630 28.738 0.164 0.000 1.149 143 Q HN 0.274 nan 8.270 nan 0.000 0.489 144 P HA -0.220 nan 4.420 nan 0.000 0.217 144 P C 1.360 178.724 177.300 0.107 0.000 1.158 144 P CA 1.418 64.627 63.100 0.183 0.000 0.887 144 P CB 0.073 31.956 31.700 0.305 0.000 0.792 145 V N 0.191 120.054 119.914 -0.084 0.000 2.759 145 V HA -0.150 3.898 4.120 -0.120 0.000 0.256 145 V C 2.850 178.894 176.094 -0.083 0.000 1.080 145 V CA 1.760 63.950 62.300 -0.183 0.000 1.101 145 V CB -1.721 29.860 31.823 -0.403 0.000 0.698 145 V HN 0.130 nan 8.190 nan 0.000 0.477 146 A N -0.575 122.195 122.820 -0.083 0.000 2.015 146 A HA -0.079 4.169 4.320 -0.120 0.000 0.219 146 A C 1.897 179.385 177.584 -0.160 0.000 1.163 146 A CA 1.327 53.245 52.037 -0.199 0.000 0.646 146 A CB -0.562 18.169 19.000 -0.447 0.000 0.806 146 A HN 0.501 nan 8.150 nan 0.000 0.448 147 F N -0.577 119.320 119.950 -0.088 0.000 2.710 147 F HA 0.177 4.611 4.527 -0.156 0.000 0.298 147 F C 1.677 177.463 175.800 -0.023 0.000 1.137 147 F CA 0.629 58.615 58.000 -0.022 0.000 1.444 147 F CB 0.080 38.977 39.000 -0.173 0.000 1.111 147 F HN 0.092 nan 8.300 nan 0.000 0.580 148 L N -0.983 120.313 121.223 0.121 0.000 2.515 148 L HA 0.161 4.429 4.340 -0.120 0.000 0.223 148 L C 0.504 177.387 176.870 0.020 0.000 1.079 148 L CA 0.044 54.920 54.840 0.060 0.000 0.857 148 L CB -0.024 42.061 42.059 0.043 0.000 1.050 148 L HN -0.089 nan 8.230 nan 0.000 0.476 149 L N 1.113 122.340 121.223 0.007 0.000 2.410 149 L HA 0.057 4.325 4.340 -0.120 0.000 0.273 149 L C 1.294 178.160 176.870 -0.007 0.000 1.144 149 L CA 0.093 54.928 54.840 -0.009 0.000 0.863 149 L CB 1.085 43.131 42.059 -0.021 0.000 1.140 149 L HN 0.125 nan 8.230 nan 0.000 0.463 150 K N 2.011 122.402 120.400 -0.015 0.000 2.097 150 K HA -0.161 4.087 4.320 -0.120 0.000 0.205 150 K C 1.358 177.940 176.600 -0.030 0.000 1.050 150 K CA 1.292 57.565 56.287 -0.023 0.000 0.938 150 K CB 0.116 32.604 32.500 -0.021 0.000 0.718 150 K HN 0.536 nan 8.250 nan 0.000 0.442 151 E N 0.504 120.689 120.200 -0.025 0.000 2.401 151 E HA -0.119 4.160 4.350 -0.120 0.000 0.199 151 E C 0.811 177.396 176.600 -0.025 0.000 1.023 151 E CA 0.604 56.987 56.400 -0.028 0.000 0.859 151 E CB 0.106 29.788 29.700 -0.031 0.000 0.780 151 E HN 0.043 nan 8.360 nan 0.000 0.523 152 L N 0.002 121.218 121.223 -0.011 0.000 2.808 152 L HA 0.173 4.442 4.340 -0.120 0.000 0.246 152 L C 0.069 176.913 176.870 -0.044 0.000 1.153 152 L CA -0.106 54.751 54.840 0.029 0.000 0.956 152 L CB 0.273 42.396 42.059 0.106 0.000 1.270 152 L HN -0.213 nan 8.230 nan 0.000 0.528 153 K N 0.646 120.986 120.400 -0.101 0.000 2.436 153 K HA 0.393 4.641 4.320 -0.120 0.000 0.282 153 K C 1.264 177.724 176.600 -0.234 0.000 1.044 153 K CA 0.936 57.107 56.287 -0.193 0.000 1.028 153 K CB -0.173 32.254 32.500 -0.122 0.000 0.919 153 K HN 0.246 nan 8.250 nan 0.000 0.474 154 G N 4.172 112.738 108.800 -0.390 0.000 2.162 154 G HA2 -0.258 3.630 3.960 -0.120 0.000 0.260 154 G HA3 -0.258 3.630 3.960 -0.120 0.000 0.260 154 G C 0.645 175.397 174.900 -0.246 0.000 0.976 154 G CA 0.377 45.293 45.100 -0.308 0.000 0.655 154 G HN 0.592 nan 8.290 nan 0.000 0.533 155 K N -0.564 119.686 120.400 -0.250 0.000 2.444 155 K HA 0.307 4.555 4.320 -0.120 0.000 0.193 155 K C 0.517 177.181 176.600 0.107 0.000 1.024 155 K CA 0.832 57.105 56.287 -0.022 0.000 1.077 155 K CB -0.088 32.466 32.500 0.090 0.000 0.833 155 K HN 0.818 nan 8.250 nan 0.000 0.517 156 F N -0.465 119.437 119.950 -0.079 0.000 2.641 156 F HA 0.496 5.003 4.527 -0.033 0.000 0.308 156 F C -2.836 172.947 175.800 -0.029 0.000 1.105 156 F CA -2.931 55.031 58.000 -0.063 0.000 0.964 156 F CB 0.164 39.092 39.000 -0.119 0.000 1.294 156 F HN -0.251 nan 8.300 nan 0.000 0.442 157 P HA 0.045 nan 4.420 nan 0.000 0.270 157 P C -0.852 176.538 177.300 0.150 0.000 1.221 157 P CA -0.066 63.134 63.100 0.166 0.000 0.788 157 P CB 0.717 32.605 31.700 0.314 0.000 0.904 158 D N 0.158 120.598 120.400 0.068 0.000 2.351 158 D HA 0.168 4.736 4.640 -0.120 0.000 0.251 158 D C -0.106 176.090 176.300 -0.174 0.000 1.137 158 D CA -0.009 53.982 54.000 -0.015 0.000 0.879 158 D CB 1.104 41.884 40.800 -0.033 0.000 1.181 158 D HN 0.008 nan 8.370 nan 0.000 0.448 159 V N 4.470 124.317 119.914 -0.111 0.000 2.407 159 V HA 0.187 4.235 4.120 -0.120 0.000 0.278 159 V C -2.063 173.948 176.094 -0.139 0.000 1.037 159 V CA -1.796 60.282 62.300 -0.371 0.000 0.900 159 V CB 1.438 33.377 31.823 0.193 0.000 0.983 159 V HN 0.341 nan 8.190 nan 0.000 0.459 160 P HA 0.188 nan 4.420 nan 0.000 0.258 160 P C 0.923 178.189 177.300 -0.057 0.000 1.187 160 P CA 1.485 64.507 63.100 -0.130 0.000 0.767 160 P CB 0.259 31.897 31.700 -0.104 0.000 0.770 161 G N 2.188 110.947 108.800 -0.069 0.000 2.253 161 G HA2 -0.261 3.627 3.960 -0.120 0.000 0.209 161 G HA3 -0.261 3.627 3.960 -0.120 0.000 0.209 161 G C 0.458 175.194 174.900 -0.273 0.000 0.997 161 G CA -0.478 44.507 45.100 -0.192 0.000 0.640 161 G HN 0.424 nan 8.290 nan 0.000 0.496 162 F N 2.619 122.558 119.950 -0.019 0.000 2.641 162 F HA 0.265 4.743 4.527 -0.081 0.000 0.302 162 F C 2.291 177.878 175.800 -0.354 0.000 1.098 162 F CA 0.788 58.619 58.000 -0.281 0.000 1.318 162 F CB 0.651 39.539 39.000 -0.187 0.000 1.035 162 F HN 0.212 nan 8.300 nan 0.000 0.551 163 S N 0.465 116.169 115.700 0.007 0.000 2.420 163 S HA -0.234 4.164 4.470 -0.120 0.000 0.237 163 S C 1.830 176.451 174.600 0.035 0.000 1.023 163 S CA 1.233 59.450 58.200 0.028 0.000 0.991 163 S CB -0.935 62.309 63.200 0.074 0.000 0.792 163 S HN 0.732 nan 8.310 nan 0.000 0.488 164 W N 2.171 123.507 121.300 0.060 0.000 2.584 164 W HA 0.301 4.896 4.660 -0.109 0.000 0.264 164 W C -0.180 176.388 176.519 0.082 0.000 1.264 164 W CA -0.321 57.054 57.345 0.050 0.000 1.306 164 W CB -1.051 28.422 29.460 0.021 0.000 1.110 164 W HN -0.015 nan 8.180 nan 0.000 0.606 165 V N 3.690 123.197 119.914 -0.678 0.000 2.637 165 V HA 0.202 4.250 4.120 -0.120 0.000 0.296 165 V C 0.534 176.533 176.094 -0.158 0.000 1.046 165 V CA 0.543 62.504 62.300 -0.566 0.000 1.066 165 V CB 0.723 32.151 31.823 -0.657 0.000 0.968 165 V HN 0.149 nan 8.190 nan 0.000 0.483 166 T N 2.997 117.517 114.554 -0.057 0.000 2.965 166 T HA 0.444 4.723 4.350 -0.120 0.000 0.306 166 T C -2.712 171.988 174.700 -0.001 0.000 0.991 166 T CA -1.897 60.194 62.100 -0.015 0.000 1.001 166 T CB 1.281 70.162 68.868 0.021 0.000 0.984 166 T HN 0.440 nan 8.240 nan 0.000 0.446 167 P HA 0.019 nan 4.420 nan 0.000 0.255 167 P C 0.975 178.278 177.300 0.006 0.000 1.151 167 P CA -0.150 62.950 63.100 0.000 0.000 0.767 167 P CB -0.116 31.573 31.700 -0.019 0.000 0.736 168 C N 3.288 122.597 119.300 0.015 0.000 3.070 168 C HA 0.473 4.861 4.460 -0.120 0.000 0.280 168 C C 0.794 175.786 174.990 0.003 0.000 1.264 168 C CA -0.568 58.458 59.018 0.014 0.000 1.690 168 C CB -1.444 26.313 27.740 0.028 0.000 2.049 168 C HN 0.547 nan 8.230 nan 0.000 0.636 169 I N -0.083 120.487 120.570 -0.001 0.000 2.865 169 I HA 0.768 4.867 4.170 -0.120 0.000 0.302 169 I C -0.404 175.708 176.117 -0.009 0.000 1.140 169 I CA -0.460 60.836 61.300 -0.006 0.000 1.021 169 I CB 2.249 40.245 38.000 -0.007 0.000 1.233 169 I HN 0.108 nan 8.210 nan 0.000 0.427 170 S N 3.194 118.889 115.700 -0.008 0.000 2.638 170 S HA 0.710 5.108 4.470 -0.120 0.000 0.298 170 S C 1.064 175.665 174.600 0.001 0.000 1.111 170 S CA -0.189 58.007 58.200 -0.008 0.000 1.027 170 S CB 1.803 64.998 63.200 -0.009 0.000 1.064 170 S HN 1.069 nan 8.310 nan 0.000 0.525 171 A N 1.191 124.013 122.820 0.004 0.000 1.997 171 A HA -0.144 4.105 4.320 -0.120 0.000 0.221 171 A C 1.865 179.493 177.584 0.073 0.000 1.172 171 A CA 2.067 54.117 52.037 0.023 0.000 0.645 171 A CB -0.912 18.096 19.000 0.014 0.000 0.813 171 A HN 0.796 nan 8.150 nan 0.000 0.454 172 K N -0.017 120.421 120.400 0.062 0.000 2.551 172 K HA -0.010 4.239 4.320 -0.120 0.000 0.192 172 K C -0.083 176.544 176.600 0.045 0.000 1.027 172 K CA 0.870 57.205 56.287 0.079 0.000 1.059 172 K CB -0.019 32.477 32.500 -0.005 0.000 0.831 172 K HN 0.441 nan 8.250 nan 0.000 0.508 173 D N -0.567 119.874 120.400 0.068 0.000 2.527 173 D HA 0.131 4.699 4.640 -0.120 0.000 0.224 173 D C -0.416 175.940 176.300 0.093 0.000 1.217 173 D CA -0.038 53.998 54.000 0.060 0.000 0.819 173 D CB 0.784 41.595 40.800 0.019 0.000 1.061 173 D HN 0.186 nan 8.370 nan 0.000 0.515 174 I N 1.073 121.699 120.570 0.094 0.000 2.608 174 I HA 0.329 4.427 4.170 -0.120 0.000 0.295 174 I C -1.460 174.672 176.117 0.025 0.000 1.049 174 I CA -0.796 60.510 61.300 0.010 0.000 1.063 174 I CB 2.405 40.310 38.000 -0.158 0.000 1.248 174 I HN -0.414 nan 8.210 nan 0.000 0.424 175 V N 7.383 127.310 119.914 0.021 0.000 2.525 175 V HA 0.360 4.408 4.120 -0.120 0.000 0.299 175 V C -1.064 175.082 176.094 0.086 0.000 1.034 175 V CA -0.522 61.824 62.300 0.077 0.000 0.863 175 V CB 1.583 33.523 31.823 0.196 0.000 0.999 175 V HN 0.493 nan 8.190 nan 0.000 0.423 176 Y N 4.947 125.370 120.300 0.205 0.000 2.299 176 Y HA 0.660 5.116 4.550 -0.157 0.000 0.326 176 Y C 0.278 176.335 175.900 0.262 0.000 1.164 176 Y CA -0.466 57.780 58.100 0.243 0.000 1.234 176 Y CB 1.313 39.883 38.460 0.184 0.000 1.219 176 Y HN 0.438 nan 8.280 nan 0.000 0.497 177 I N 1.405 122.207 120.570 0.386 0.000 2.512 177 I HA 0.457 4.555 4.170 -0.120 0.000 0.287 177 I C 0.333 176.545 176.117 0.158 0.000 1.069 177 I CA -0.565 60.883 61.300 0.247 0.000 1.056 177 I CB 2.111 40.178 38.000 0.111 0.000 1.229 177 I HN 0.764 nan 8.210 nan 0.000 0.429 178 G N 5.098 113.988 108.800 0.149 0.000 2.134 178 G HA2 -0.187 3.702 3.960 -0.120 0.000 0.209 178 G HA3 -0.187 3.702 3.960 -0.120 0.000 0.209 178 G C -0.058 174.884 174.900 0.071 0.000 0.993 178 G CA -0.664 44.490 45.100 0.090 0.000 0.669 178 G HN 0.471 nan 8.290 nan 0.000 0.519 179 L N 0.032 121.305 121.223 0.083 0.000 2.490 179 L HA 0.460 4.728 4.340 -0.120 0.000 0.274 179 L C 1.654 178.498 176.870 -0.044 0.000 1.201 179 L CA 0.963 55.795 54.840 -0.012 0.000 0.869 179 L CB 0.519 42.536 42.059 -0.070 0.000 1.123 179 L HN 0.537 nan 8.230 nan 0.000 0.484 180 R N 0.180 120.609 120.500 -0.118 0.000 2.395 180 R HA 0.170 4.438 4.340 -0.120 0.000 0.280 180 R C -0.786 175.410 176.300 -0.173 0.000 0.742 180 R CA -0.385 55.646 56.100 -0.114 0.000 0.969 180 R CB 0.193 30.449 30.300 -0.073 0.000 1.679 180 R HN 0.500 nan 8.270 nan 0.000 0.480 181 D N 1.289 121.535 120.400 -0.256 0.000 2.714 181 D HA 0.222 4.790 4.640 -0.120 0.000 0.264 181 D C -1.423 174.778 176.300 -0.164 0.000 1.231 181 D CA -0.228 53.624 54.000 -0.247 0.000 0.802 181 D CB 1.593 42.136 40.800 -0.429 0.000 1.319 181 D HN 0.051 nan 8.370 nan 0.000 0.528 182 V N 2.111 121.949 119.914 -0.126 0.000 2.459 182 V HA 0.398 4.446 4.120 -0.120 0.000 0.295 182 V C 0.234 176.289 176.094 -0.065 0.000 1.029 182 V CA -0.877 61.362 62.300 -0.101 0.000 0.874 182 V CB 1.818 33.560 31.823 -0.136 0.000 0.985 182 V HN 0.276 nan 8.190 nan 0.000 0.438 183 D N 5.717 126.096 120.400 -0.035 0.000 2.362 183 D HA 0.226 4.794 4.640 -0.120 0.000 0.242 183 D C -1.483 174.815 176.300 -0.003 0.000 1.132 183 D CA -1.664 52.325 54.000 -0.019 0.000 0.907 183 D CB 1.379 42.175 40.800 -0.007 0.000 1.195 183 D HN 0.235 nan 8.370 nan 0.000 0.429 184 P HA -0.124 nan 4.420 nan 0.000 0.215 184 P C 1.364 178.709 177.300 0.075 0.000 1.157 184 P CA 1.526 64.639 63.100 0.023 0.000 0.874 184 P CB 0.204 31.898 31.700 -0.009 0.000 0.790 185 G N 0.050 108.875 108.800 0.043 0.000 2.421 185 G HA2 -0.263 3.626 3.960 -0.120 0.000 0.216 185 G HA3 -0.263 3.626 3.960 -0.120 0.000 0.216 185 G C 1.432 176.378 174.900 0.077 0.000 1.171 185 G CA 0.717 45.858 45.100 0.068 0.000 0.775 185 G HN 0.289 nan 8.290 nan 0.000 0.543 186 E N -0.546 119.664 120.200 0.016 0.000 2.153 186 E HA -0.164 4.114 4.350 -0.120 0.000 0.194 186 E C 2.160 178.727 176.600 -0.055 0.000 0.988 186 E CA 0.757 57.132 56.400 -0.043 0.000 0.811 186 E CB -0.275 29.377 29.700 -0.080 0.000 0.746 186 E HN 0.581 nan 8.360 nan 0.000 0.466 187 H N -0.367 118.647 119.070 -0.094 0.000 2.428 187 H HA -0.139 4.342 4.556 -0.125 0.000 0.296 187 H C 1.919 177.221 175.328 -0.043 0.000 1.062 187 H CA 1.169 57.145 56.048 -0.120 0.000 1.350 187 H CB 0.089 29.789 29.762 -0.102 0.000 1.403 187 H HN 0.214 nan 8.280 nan 0.000 0.533 188 Y N 1.384 121.646 120.300 -0.063 0.000 2.200 188 Y HA -0.148 4.325 4.550 -0.128 0.000 0.290 188 Y C 2.416 178.243 175.900 -0.121 0.000 1.137 188 Y CA 1.380 59.431 58.100 -0.082 0.000 1.163 188 Y CB -0.574 37.868 38.460 -0.030 0.000 0.988 188 Y HN 0.117 nan 8.280 nan 0.000 0.518 189 I N 0.539 120.993 120.570 -0.195 0.000 2.142 189 I HA -0.302 3.796 4.170 -0.120 0.000 0.240 189 I C 2.499 178.460 176.117 -0.260 0.000 1.078 189 I CA 1.986 63.129 61.300 -0.261 0.000 1.343 189 I CB -0.635 37.289 38.000 -0.127 0.000 1.046 189 I HN 0.328 nan 8.210 nan 0.000 0.405 190 I N -1.285 119.139 120.570 -0.244 0.000 2.361 190 I HA -0.201 3.897 4.170 -0.120 0.000 0.251 190 I C 2.457 178.446 176.117 -0.214 0.000 1.133 190 I CA 1.432 62.607 61.300 -0.209 0.000 1.413 190 I CB -0.500 37.331 38.000 -0.282 0.000 1.073 190 I HN 0.070 nan 8.210 nan 0.000 0.424 191 K N 1.348 121.547 120.400 -0.335 0.000 2.007 191 K HA -0.041 4.207 4.320 -0.120 0.000 0.206 191 K C 2.257 178.723 176.600 -0.223 0.000 1.047 191 K CA 2.002 58.123 56.287 -0.275 0.000 0.937 191 K CB -0.779 31.505 32.500 -0.359 0.000 0.718 191 K HN 0.358 nan 8.250 nan 0.000 0.438 192 T N 2.026 116.373 114.554 -0.346 0.000 2.720 192 T HA -0.123 4.155 4.350 -0.120 0.000 0.268 192 T C 1.718 176.293 174.700 -0.208 0.000 1.037 192 T CA 1.055 62.952 62.100 -0.338 0.000 1.144 192 T CB -0.116 68.368 68.868 -0.640 0.000 0.864 192 T HN -0.025 nan 8.240 nan 0.000 0.444 193 L N 0.413 121.521 121.223 -0.192 0.000 2.478 193 L HA 0.283 4.551 4.340 -0.120 0.000 0.223 193 L C 1.800 178.634 176.870 -0.060 0.000 1.140 193 L CA 0.782 55.556 54.840 -0.109 0.000 0.842 193 L CB -0.962 41.041 42.059 -0.093 0.000 0.953 193 L HN 0.482 nan 8.230 nan 0.000 0.452 194 G N 0.215 108.979 108.800 -0.061 0.000 2.246 194 G HA2 -0.294 3.594 3.960 -0.120 0.000 0.273 194 G HA3 -0.294 3.594 3.960 -0.120 0.000 0.273 194 G C 0.350 175.258 174.900 0.014 0.000 1.055 194 G CA 0.073 45.160 45.100 -0.022 0.000 0.851 194 G HN 0.293 nan 8.290 nan 0.000 0.500 195 I N -0.355 120.237 120.570 0.037 0.000 2.575 195 I HA 0.241 4.339 4.170 -0.120 0.000 0.285 195 I C 0.826 176.986 176.117 0.071 0.000 1.085 195 I CA -0.522 60.828 61.300 0.083 0.000 1.403 195 I CB 0.963 39.041 38.000 0.130 0.000 1.409 195 I HN 0.003 nan 8.210 nan 0.000 0.557 196 K N 6.715 127.067 120.400 -0.080 0.000 2.297 196 K HA 0.294 4.542 4.320 -0.120 0.000 0.286 196 K C -1.223 175.278 176.600 -0.165 0.000 1.053 196 K CA 0.040 56.100 56.287 -0.378 0.000 0.940 196 K CB 0.348 32.311 32.500 -0.895 0.000 1.019 196 K HN 0.399 nan 8.250 nan 0.000 0.475 197 Y N 1.052 121.145 120.300 -0.344 0.000 2.588 197 Y HA 0.665 5.150 4.550 -0.108 0.000 0.343 197 Y C -1.378 174.258 175.900 -0.440 0.000 1.065 197 Y CA -1.566 56.433 58.100 -0.169 0.000 1.038 197 Y CB 1.104 39.560 38.460 -0.006 0.000 1.297 197 Y HN 0.289 nan 8.280 nan 0.000 0.467 198 F N 2.260 122.314 119.950 0.173 0.000 2.676 198 F HA 0.502 4.957 4.527 -0.120 0.000 0.371 198 F C 0.256 176.150 175.800 0.157 0.000 1.141 198 F CA -0.710 57.334 58.000 0.073 0.000 1.133 198 F CB 1.490 40.493 39.000 0.005 0.000 1.376 198 F HN 0.736 nan 8.300 nan 0.000 0.491 199 S N 2.159 118.059 115.700 0.334 0.000 2.661 199 S HA 0.253 4.651 4.470 -0.120 0.000 0.265 199 S C 1.470 176.165 174.600 0.158 0.000 1.225 199 S CA -0.790 57.542 58.200 0.219 0.000 0.986 199 S CB 0.796 64.107 63.200 0.185 0.000 1.008 199 S HN 0.468 nan 8.310 nan 0.000 0.565 200 M N 1.448 121.105 119.600 0.096 0.000 2.149 200 M HA -0.093 4.316 4.480 -0.120 0.000 0.261 200 M C 2.539 178.879 176.300 0.066 0.000 1.064 200 M CA 2.240 57.582 55.300 0.070 0.000 1.102 200 M CB -2.345 30.280 32.600 0.042 0.000 1.369 200 M HN 1.048 nan 8.290 nan 0.000 0.408 201 T N -1.972 112.623 114.554 0.069 0.000 2.867 201 T HA -0.132 4.147 4.350 -0.120 0.000 0.268 201 T C 1.650 176.391 174.700 0.068 0.000 1.057 201 T CA 1.562 63.696 62.100 0.057 0.000 1.136 201 T CB -0.077 68.821 68.868 0.049 0.000 0.874 201 T HN 0.254 nan 8.240 nan 0.000 0.466 202 E N 0.638 120.901 120.200 0.105 0.000 2.107 202 E HA 0.059 4.337 4.350 -0.120 0.000 0.191 202 E C 2.335 179.004 176.600 0.116 0.000 0.982 202 E CA 0.700 57.180 56.400 0.133 0.000 0.809 202 E CB -0.455 29.381 29.700 0.226 0.000 0.756 202 E HN 0.403 nan 8.360 nan 0.000 0.459 203 V N 1.473 121.445 119.914 0.097 0.000 2.358 203 V HA -0.233 3.816 4.120 -0.120 0.000 0.246 203 V C 1.504 177.603 176.094 0.009 0.000 1.047 203 V CA 1.848 64.166 62.300 0.029 0.000 1.035 203 V CB -0.400 31.439 31.823 0.027 0.000 0.658 203 V HN 0.237 nan 8.190 nan 0.000 0.452 204 D N -0.079 120.336 120.400 0.024 0.000 2.117 204 D HA -0.173 4.395 4.640 -0.120 0.000 0.197 204 D C 2.186 178.490 176.300 0.006 0.000 0.987 204 D CA 1.370 55.378 54.000 0.013 0.000 0.829 204 D CB -0.109 40.702 40.800 0.019 0.000 0.961 204 D HN 0.402 nan 8.370 nan 0.000 0.460 205 K N 0.233 120.644 120.400 0.018 0.000 2.103 205 K HA -0.029 4.220 4.320 -0.120 0.000 0.204 205 K C 1.989 178.591 176.600 0.003 0.000 1.052 205 K CA 0.704 56.999 56.287 0.013 0.000 0.945 205 K CB 0.134 32.649 32.500 0.024 0.000 0.722 205 K HN 0.117 nan 8.250 nan 0.000 0.443 206 L N -0.800 120.424 121.223 0.001 0.000 2.515 206 L HA 0.307 4.575 4.340 -0.120 0.000 0.223 206 L C 0.666 177.500 176.870 -0.061 0.000 1.079 206 L CA 0.072 54.899 54.840 -0.021 0.000 0.857 206 L CB 0.351 42.404 42.059 -0.011 0.000 1.050 206 L HN 0.318 nan 8.230 nan 0.000 0.476 207 G N 0.749 109.507 108.800 -0.071 0.000 2.777 207 G HA2 -0.222 3.666 3.960 -0.120 0.000 0.686 207 G HA3 -0.222 3.666 3.960 -0.120 0.000 0.686 207 G C 0.093 174.894 174.900 -0.164 0.000 1.177 207 G CA -0.267 44.767 45.100 -0.111 0.000 0.775 207 G HN -0.014 nan 8.290 nan 0.000 0.613 208 I N 2.401 122.852 120.570 -0.199 0.000 2.315 208 I HA -0.042 4.056 4.170 -0.120 0.000 0.251 208 I C 2.622 178.575 176.117 -0.273 0.000 1.125 208 I CA 3.220 64.383 61.300 -0.229 0.000 1.392 208 I CB -0.614 37.254 38.000 -0.219 0.000 1.065 208 I HN 0.956 nan 8.210 nan 0.000 0.424 209 G N -0.284 108.304 108.800 -0.354 0.000 2.480 209 G HA2 -0.363 3.525 3.960 -0.120 0.000 0.216 209 G HA3 -0.363 3.525 3.960 -0.120 0.000 0.216 209 G C 1.771 176.588 174.900 -0.137 0.000 1.200 209 G CA 1.050 46.003 45.100 -0.244 0.000 0.782 209 G HN 0.334 nan 8.290 nan 0.000 0.554 210 K N -0.075 120.236 120.400 -0.148 0.000 2.147 210 K HA 0.016 4.264 4.320 -0.120 0.000 0.205 210 K C 2.548 179.002 176.600 -0.243 0.000 1.049 210 K CA 0.891 57.099 56.287 -0.131 0.000 0.936 210 K CB -0.460 31.988 32.500 -0.086 0.000 0.722 210 K HN 0.174 nan 8.250 nan 0.000 0.446 211 V N 0.620 120.310 119.914 -0.372 0.000 2.255 211 V HA -0.301 3.747 4.120 -0.120 0.000 0.247 211 V C 2.287 177.952 176.094 -0.715 0.000 1.051 211 V CA 1.799 63.629 62.300 -0.784 0.000 1.018 211 V CB -0.396 30.997 31.823 -0.717 0.000 0.641 211 V HN 0.382 nan 8.190 nan 0.000 0.445 212 M N -0.680 118.635 119.600 -0.474 0.000 2.159 212 M HA -0.161 4.247 4.480 -0.120 0.000 0.263 212 M C 2.132 178.061 176.300 -0.619 0.000 1.063 212 M CA 1.522 56.458 55.300 -0.606 0.000 1.110 212 M CB -1.333 31.012 32.600 -0.425 0.000 1.374 212 M HN 0.486 nan 8.290 nan 0.000 0.411 213 E N 0.427 120.455 120.200 -0.287 0.000 2.118 213 E HA -0.203 4.075 4.350 -0.120 0.000 0.195 213 E C 1.742 178.322 176.600 -0.034 0.000 0.992 213 E CA 1.331 57.673 56.400 -0.098 0.000 0.804 213 E CB 0.176 29.857 29.700 -0.032 0.000 0.741 213 E HN 0.573 nan 8.360 nan 0.000 0.458 214 E N -0.828 119.326 120.200 -0.077 0.000 2.190 214 E HA -0.088 4.190 4.350 -0.120 0.000 0.191 214 E C 2.148 178.849 176.600 0.169 0.000 0.978 214 E CA 1.212 57.660 56.400 0.080 0.000 0.839 214 E CB 0.157 29.958 29.700 0.168 0.000 0.787 214 E HN 0.394 nan 8.360 nan 0.000 0.473 215 T N -0.398 114.169 114.554 0.022 0.000 2.746 215 T HA -0.153 4.125 4.350 -0.120 0.000 0.267 215 T C 1.686 176.597 174.700 0.352 0.000 1.039 215 T CA 0.830 63.041 62.100 0.185 0.000 1.142 215 T CB -0.360 68.501 68.868 -0.011 0.000 0.866 215 T HN -0.045 nan 8.240 nan 0.000 0.444 216 F N 3.075 123.097 119.950 0.120 0.000 2.084 216 F HA 0.017 4.471 4.527 -0.122 0.000 0.296 216 F C 3.164 179.027 175.800 0.105 0.000 1.111 216 F CA 0.694 58.751 58.000 0.095 0.000 1.224 216 F CB -1.465 37.566 39.000 0.051 0.000 0.991 216 F HN 0.370 nan 8.300 nan 0.000 0.471 217 S N -0.748 115.140 115.700 0.314 0.000 2.419 217 S HA -0.272 4.126 4.470 -0.120 0.000 0.233 217 S C 1.935 176.659 174.600 0.206 0.000 1.016 217 S CA 1.103 59.427 58.200 0.206 0.000 0.974 217 S CB -1.463 61.834 63.200 0.161 0.000 0.786 217 S HN 0.500 nan 8.310 nan 0.000 0.492 218 Y N 2.003 122.382 120.300 0.132 0.000 2.184 218 Y HA 0.157 4.634 4.550 -0.122 0.000 0.290 218 Y C 1.924 177.881 175.900 0.095 0.000 1.129 218 Y CA 1.151 59.313 58.100 0.103 0.000 1.144 218 Y CB -0.300 38.228 38.460 0.114 0.000 0.995 218 Y HN 0.177 nan 8.280 nan 0.000 0.513 219 L N -0.284 121.055 121.223 0.193 0.000 2.049 219 L HA -0.084 4.184 4.340 -0.120 0.000 0.203 219 L C 1.493 178.370 176.870 0.012 0.000 1.074 219 L CA 0.864 55.743 54.840 0.066 0.000 0.749 219 L CB -0.353 41.843 42.059 0.230 0.000 0.907 219 L HN 0.167 nan 8.230 nan 0.000 0.439 220 L N -0.122 121.137 121.223 0.060 0.000 2.737 220 L HA 0.179 4.447 4.340 -0.120 0.000 0.236 220 L C 1.937 178.810 176.870 0.006 0.000 1.219 220 L CA -0.224 54.617 54.840 0.001 0.000 1.021 220 L CB -0.707 41.323 42.059 -0.049 0.000 1.291 220 L HN 0.169 nan 8.230 nan 0.000 0.470 221 G N 0.900 109.702 108.800 0.004 0.000 2.604 221 G HA2 -0.207 3.681 3.960 -0.120 0.000 0.216 221 G HA3 -0.207 3.681 3.960 -0.120 0.000 0.216 221 G C 1.748 176.643 174.900 -0.008 0.000 1.265 221 G CA 0.478 45.581 45.100 0.006 0.000 0.804 221 G HN 0.323 nan 8.290 nan 0.000 0.579 222 R N 0.338 120.822 120.500 -0.026 0.000 2.066 222 R HA 0.093 4.361 4.340 -0.120 0.000 0.224 222 R C 0.409 176.696 176.300 -0.022 0.000 1.122 222 R CA 0.954 57.040 56.100 -0.022 0.000 0.974 222 R CB -0.088 30.194 30.300 -0.029 0.000 0.871 222 R HN 0.342 nan 8.270 nan 0.000 0.435 223 K N 1.639 122.023 120.400 -0.027 0.000 2.397 223 K HA 0.299 4.548 4.320 -0.120 0.000 0.253 223 K C -1.297 175.286 176.600 -0.029 0.000 0.932 223 K CA -0.610 55.662 56.287 -0.024 0.000 0.795 223 K CB 2.128 34.615 32.500 -0.021 0.000 1.159 223 K HN -0.184 nan 8.250 nan 0.000 0.424 224 K N 3.809 124.190 120.400 -0.031 0.000 2.349 224 K HA 0.159 4.408 4.320 -0.120 0.000 0.288 224 K C 0.058 176.638 176.600 -0.033 0.000 1.058 224 K CA -0.161 56.100 56.287 -0.044 0.000 0.953 224 K CB 0.565 33.033 32.500 -0.053 0.000 0.997 224 K HN 0.678 nan 8.250 nan 0.000 0.477 225 R N 2.143 122.623 120.500 -0.034 0.000 2.912 225 R HA 0.521 4.790 4.340 -0.120 0.000 0.262 225 R C -3.006 173.279 176.300 -0.026 0.000 1.057 225 R CA -2.551 53.538 56.100 -0.019 0.000 0.981 225 R CB 0.159 30.454 30.300 -0.009 0.000 1.201 225 R HN 0.184 nan 8.270 nan 0.000 0.484 226 P HA 0.089 nan 4.420 nan 0.000 0.268 226 P C -0.696 176.627 177.300 0.039 0.000 1.204 226 P CA 0.191 63.271 63.100 -0.033 0.000 0.768 226 P CB 0.449 32.072 31.700 -0.128 0.000 0.842 227 I N 2.764 123.375 120.570 0.069 0.000 2.354 227 I HA 0.262 4.360 4.170 -0.120 0.000 0.292 227 I C 0.322 176.565 176.117 0.210 0.000 0.989 227 I CA -0.562 60.809 61.300 0.117 0.000 1.188 227 I CB 1.017 39.051 38.000 0.058 0.000 1.342 227 I HN 0.429 nan 8.210 nan 0.000 0.457 228 H N 6.642 125.822 119.070 0.183 0.000 2.595 228 H HA 0.438 4.923 4.556 -0.119 0.000 0.313 228 H C -1.269 174.152 175.328 0.156 0.000 1.023 228 H CA -0.781 55.401 56.048 0.223 0.000 1.218 228 H CB 1.236 31.204 29.762 0.343 0.000 1.403 228 H HN 0.457 nan 8.280 nan 0.000 0.477 229 L N 4.811 125.952 121.223 -0.136 0.000 2.261 229 L HA 0.366 4.634 4.340 -0.120 0.000 0.289 229 L C -0.543 176.276 176.870 -0.085 0.000 1.059 229 L CA 0.157 54.979 54.840 -0.029 0.000 0.816 229 L CB 1.008 43.063 42.059 -0.007 0.000 1.191 229 L HN 0.558 nan 8.230 nan 0.000 0.431 230 S N 5.209 120.921 115.700 0.020 0.000 2.420 230 S HA 0.468 4.866 4.470 -0.120 0.000 0.313 230 S C -0.890 173.555 174.600 -0.259 0.000 1.079 230 S CA -0.359 57.773 58.200 -0.113 0.000 1.104 230 S CB -0.052 63.012 63.200 -0.226 0.000 0.969 230 S HN 0.434 nan 8.310 nan 0.000 0.471 231 F N 4.466 124.266 119.950 -0.249 0.000 2.347 231 F HA 0.366 4.824 4.527 -0.114 0.000 0.366 231 F C -0.103 175.580 175.800 -0.195 0.000 1.107 231 F CA -1.446 56.431 58.000 -0.205 0.000 1.058 231 F CB 0.953 39.873 39.000 -0.133 0.000 1.236 231 F HN 0.422 nan 8.300 nan 0.000 0.456 232 D N 4.586 124.959 120.400 -0.045 0.000 2.280 232 D HA 0.120 4.688 4.640 -0.120 0.000 0.243 232 D C 1.055 177.503 176.300 0.247 0.000 1.129 232 D CA 0.012 54.036 54.000 0.041 0.000 0.848 232 D CB 1.774 42.527 40.800 -0.078 0.000 1.107 232 D HN 0.390 nan 8.370 nan 0.000 0.471 233 V N 3.542 123.604 119.914 0.246 0.000 2.546 233 V HA -0.288 3.760 4.120 -0.120 0.000 0.254 233 V C 1.551 177.778 176.094 0.222 0.000 1.076 233 V CA 2.325 64.769 62.300 0.240 0.000 1.087 233 V CB -0.609 31.290 31.823 0.126 0.000 0.674 233 V HN 0.708 nan 8.190 nan 0.000 0.470 234 D N -0.186 120.321 120.400 0.178 0.000 2.371 234 D HA 0.011 4.579 4.640 -0.120 0.000 0.234 234 D C 1.796 178.204 176.300 0.179 0.000 1.049 234 D CA 0.923 55.031 54.000 0.181 0.000 0.907 234 D CB -0.402 40.516 40.800 0.196 0.000 0.891 234 D HN 0.347 nan 8.370 nan 0.000 0.531 235 G N -0.121 108.780 108.800 0.168 0.000 2.511 235 G HA2 0.072 3.961 3.960 -0.120 0.000 0.217 235 G HA3 0.072 3.961 3.960 -0.120 0.000 0.217 235 G C 0.705 175.694 174.900 0.149 0.000 1.133 235 G CA -0.066 45.096 45.100 0.104 0.000 0.792 235 G HN 0.272 nan 8.290 nan 0.000 0.539 236 L N 0.170 121.527 121.223 0.223 0.000 2.416 236 L HA 0.330 4.598 4.340 -0.120 0.000 0.262 236 L C -0.117 176.921 176.870 0.280 0.000 1.093 236 L CA -0.943 54.055 54.840 0.264 0.000 0.801 236 L CB 1.071 43.306 42.059 0.294 0.000 1.191 236 L HN -0.017 nan 8.230 nan 0.000 0.459 237 D N 0.954 121.581 120.400 0.379 0.000 2.443 237 D HA 0.047 4.615 4.640 -0.120 0.000 0.239 237 D C -1.694 174.683 176.300 0.128 0.000 1.136 237 D CA -0.898 53.233 54.000 0.219 0.000 0.879 237 D CB 1.187 42.081 40.800 0.158 0.000 1.195 237 D HN 0.202 nan 8.370 nan 0.000 0.443 238 P HA -0.156 nan 4.420 nan 0.000 0.222 238 P C 1.138 178.398 177.300 -0.066 0.000 1.142 238 P CA 0.406 63.515 63.100 0.016 0.000 0.788 238 P CB 0.190 31.894 31.700 0.006 0.000 0.767 239 V N -2.391 117.381 119.914 -0.236 0.000 3.217 239 V HA -0.120 3.928 4.120 -0.120 0.000 0.264 239 V C 1.217 177.053 176.094 -0.431 0.000 1.135 239 V CA 1.573 63.636 62.300 -0.396 0.000 1.142 239 V CB -0.900 30.576 31.823 -0.577 0.000 0.754 239 V HN -0.053 nan 8.190 nan 0.000 0.484 240 F N 0.347 120.336 119.950 0.064 0.000 2.514 240 F HA 0.242 4.696 4.527 -0.122 0.000 0.281 240 F C 1.517 177.368 175.800 0.084 0.000 1.060 240 F CA 0.841 58.893 58.000 0.087 0.000 1.397 240 F CB -0.308 38.779 39.000 0.145 0.000 1.129 240 F HN 0.196 nan 8.300 nan 0.000 0.620 241 T N -1.139 113.569 114.554 0.256 0.000 3.466 241 T HA 0.274 4.552 4.350 -0.120 0.000 0.297 241 T C -1.975 172.794 174.700 0.114 0.000 1.640 241 T CA -1.648 60.555 62.100 0.172 0.000 1.631 241 T CB 0.729 69.705 68.868 0.180 0.000 0.928 241 T HN -0.086 nan 8.240 nan 0.000 0.688 242 P HA 0.038 nan 4.420 nan 0.000 0.218 242 P C 0.683 178.014 177.300 0.053 0.000 1.149 242 P CA 0.481 63.612 63.100 0.051 0.000 0.817 242 P CB -0.021 31.695 31.700 0.027 0.000 0.785 243 A N 0.913 123.766 122.820 0.055 0.000 2.805 243 A HA 0.469 4.717 4.320 -0.120 0.000 0.301 243 A C 0.243 177.861 177.584 0.057 0.000 1.557 243 A CA 0.186 52.252 52.037 0.049 0.000 1.254 243 A CB -1.005 18.020 19.000 0.042 0.000 1.114 243 A HN 0.305 nan 8.150 nan 0.000 0.553 244 T N -1.836 112.754 114.554 0.060 0.000 2.762 244 T HA 0.566 4.845 4.350 -0.120 0.000 0.301 244 T C 1.075 175.814 174.700 0.064 0.000 1.299 244 T CA -0.059 62.082 62.100 0.068 0.000 1.005 244 T CB 1.204 70.124 68.868 0.087 0.000 1.377 244 T HN 0.462 nan 8.240 nan 0.000 0.504 245 G N 0.152 108.993 108.800 0.069 0.000 2.408 245 G HA2 0.249 4.137 3.960 -0.120 0.000 0.215 245 G HA3 0.249 4.137 3.960 -0.120 0.000 0.215 245 G C 0.370 175.317 174.900 0.079 0.000 1.156 245 G CA 0.467 45.610 45.100 0.071 0.000 0.793 245 G HN 0.808 nan 8.290 nan 0.000 0.535 246 T N 2.748 117.352 114.554 0.082 0.000 3.317 246 T HA 0.396 4.674 4.350 -0.120 0.000 0.361 246 T C -2.845 171.962 174.700 0.179 0.000 1.499 246 T CA -0.942 61.227 62.100 0.115 0.000 1.529 246 T CB 2.297 71.207 68.868 0.070 0.000 0.997 246 T HN 0.076 nan 8.240 nan 0.000 0.624 247 P HA 0.473 nan 4.420 nan 0.000 0.279 247 P C -0.824 176.535 177.300 0.099 0.000 1.239 247 P CA -0.394 62.776 63.100 0.117 0.000 0.789 247 P CB 1.414 33.161 31.700 0.079 0.000 0.933 248 V N 3.195 123.156 119.914 0.077 0.000 2.638 248 V HA 0.224 4.272 4.120 -0.120 0.000 0.306 248 V C 0.705 176.812 176.094 0.022 0.000 1.052 248 V CA -1.013 61.303 62.300 0.028 0.000 0.885 248 V CB 1.903 33.705 31.823 -0.035 0.000 0.999 248 V HN 0.496 nan 8.190 nan 0.000 0.424 249 V N 1.306 121.226 119.914 0.010 0.000 3.051 249 V HA 0.775 4.823 4.120 -0.120 0.000 0.306 249 V C 1.206 177.306 176.094 0.010 0.000 1.083 249 V CA 0.558 62.862 62.300 0.007 0.000 1.104 249 V CB 0.500 32.321 31.823 -0.003 0.000 1.027 249 V HN 1.928 nan 8.190 nan 0.000 0.483 250 G N 1.401 110.213 108.800 0.020 0.000 2.149 250 G HA2 -0.023 3.865 3.960 -0.120 0.000 0.235 250 G HA3 -0.023 3.865 3.960 -0.120 0.000 0.235 250 G C 0.441 175.372 174.900 0.052 0.000 1.018 250 G CA 0.163 45.281 45.100 0.030 0.000 0.728 250 G HN 1.733 nan 8.290 nan 0.000 0.508 251 G N -1.155 107.693 108.800 0.080 0.000 2.535 251 G HA2 0.649 4.537 3.960 -0.120 0.000 0.282 251 G HA3 0.649 4.537 3.960 -0.120 0.000 0.282 251 G C 0.552 175.538 174.900 0.143 0.000 1.350 251 G CA -0.930 44.233 45.100 0.107 0.000 1.039 251 G HN 0.653 nan 8.290 nan 0.000 0.509 252 L N 0.370 121.678 121.223 0.143 0.000 2.452 252 L HA 0.257 4.525 4.340 -0.120 0.000 0.267 252 L C 1.237 178.215 176.870 0.181 0.000 1.188 252 L CA -0.387 54.529 54.840 0.126 0.000 0.821 252 L CB 1.037 43.150 42.059 0.090 0.000 1.102 252 L HN 0.638 nan 8.230 nan 0.000 0.470 253 S N 0.641 116.405 115.700 0.107 0.000 2.669 253 S HA 0.108 4.507 4.470 -0.120 0.000 0.270 253 S C 0.749 175.141 174.600 -0.347 0.000 1.225 253 S CA -0.554 57.646 58.200 0.000 0.000 0.991 253 S CB 0.612 63.861 63.200 0.082 0.000 0.987 253 S HN 0.577 nan 8.310 nan 0.000 0.552 254 Y N 1.471 121.115 120.300 -1.093 0.000 2.207 254 Y HA -0.160 4.318 4.550 -0.119 0.000 0.287 254 Y C 2.536 178.248 175.900 -0.314 0.000 1.156 254 Y CA 1.828 59.480 58.100 -0.747 0.000 1.182 254 Y CB -0.175 37.787 38.460 -0.829 0.000 0.979 254 Y HN 0.676 nan 8.280 nan 0.000 0.521 255 R N 0.101 120.560 120.500 -0.068 0.000 2.066 255 R HA -0.159 4.109 4.340 -0.120 0.000 0.232 255 R C 2.216 178.499 176.300 -0.028 0.000 1.131 255 R CA 1.926 58.018 56.100 -0.013 0.000 0.955 255 R CB -0.321 29.997 30.300 0.030 0.000 0.851 255 R HN 0.451 nan 8.270 nan 0.000 0.432 256 E N -0.452 119.729 120.200 -0.032 0.000 2.110 256 E HA -0.144 4.134 4.350 -0.120 0.000 0.193 256 E C 2.065 178.684 176.600 0.031 0.000 0.988 256 E CA 1.119 57.523 56.400 0.008 0.000 0.804 256 E CB -0.192 29.505 29.700 -0.004 0.000 0.745 256 E HN 0.502 nan 8.360 nan 0.000 0.458 257 G N 1.054 109.833 108.800 -0.035 0.000 2.418 257 G HA2 -0.235 3.653 3.960 -0.120 0.000 0.217 257 G HA3 -0.235 3.653 3.960 -0.120 0.000 0.217 257 G C 1.538 176.396 174.900 -0.070 0.000 1.158 257 G CA 0.483 45.585 45.100 0.003 0.000 0.771 257 G HN 0.102 nan 8.290 nan 0.000 0.545 258 L N -1.285 119.820 121.223 -0.196 0.000 2.179 258 L HA 0.066 4.334 4.340 -0.120 0.000 0.208 258 L C 2.519 179.342 176.870 -0.078 0.000 1.096 258 L CA 0.583 55.303 54.840 -0.199 0.000 0.779 258 L CB -0.344 41.552 42.059 -0.272 0.000 0.922 258 L HN 0.272 nan 8.230 nan 0.000 0.443 259 Y N 0.992 121.233 120.300 -0.098 0.000 2.181 259 Y HA -0.256 4.221 4.550 -0.121 0.000 0.288 259 Y C 2.351 178.226 175.900 -0.041 0.000 1.146 259 Y CA 1.506 59.570 58.100 -0.060 0.000 1.164 259 Y CB -0.056 38.368 38.460 -0.060 0.000 0.982 259 Y HN 0.006 nan 8.280 nan 0.000 0.515 260 I N -0.340 120.268 120.570 0.063 0.000 2.076 260 I HA -0.388 3.710 4.170 -0.120 0.000 0.237 260 I C 2.543 178.650 176.117 -0.017 0.000 1.059 260 I CA 2.181 63.495 61.300 0.023 0.000 1.317 260 I CB -1.015 37.033 38.000 0.080 0.000 1.037 260 I HN 0.335 nan 8.210 nan 0.000 0.398 261 T N -1.563 112.989 114.554 -0.004 0.000 2.803 261 T HA -0.222 4.056 4.350 -0.120 0.000 0.269 261 T C 1.623 176.277 174.700 -0.078 0.000 1.052 261 T CA 1.531 63.604 62.100 -0.045 0.000 1.136 261 T CB -0.567 68.233 68.868 -0.114 0.000 0.864 261 T HN 0.415 nan 8.240 nan 0.000 0.467 262 E N 0.641 120.760 120.200 -0.135 0.000 2.106 262 E HA -0.111 4.167 4.350 -0.120 0.000 0.192 262 E C 2.490 179.037 176.600 -0.088 0.000 0.984 262 E CA 1.002 57.319 56.400 -0.139 0.000 0.806 262 E CB 0.000 29.567 29.700 -0.222 0.000 0.750 262 E HN 0.523 nan 8.360 nan 0.000 0.458 263 E N 0.384 120.489 120.200 -0.158 0.000 2.216 263 E HA -0.103 4.175 4.350 -0.120 0.000 0.192 263 E C 2.067 178.789 176.600 0.203 0.000 0.988 263 E CA 0.390 56.791 56.400 0.002 0.000 0.834 263 E CB 0.082 29.758 29.700 -0.041 0.000 0.772 263 E HN 0.263 nan 8.360 nan 0.000 0.479 264 I N 0.505 121.178 120.570 0.172 0.000 2.226 264 I HA -0.268 3.831 4.170 -0.120 0.000 0.245 264 I C 2.389 178.519 176.117 0.022 0.000 1.100 264 I CA 1.081 62.463 61.300 0.136 0.000 1.374 264 I CB -1.218 36.831 38.000 0.080 0.000 1.057 264 I HN 0.122 nan 8.210 nan 0.000 0.413 265 Y N 2.142 122.392 120.300 -0.083 0.000 2.181 265 Y HA -0.294 4.184 4.550 -0.121 0.000 0.288 265 Y C 2.580 178.458 175.900 -0.038 0.000 1.146 265 Y CA 1.945 59.998 58.100 -0.078 0.000 1.164 265 Y CB -0.238 38.169 38.460 -0.088 0.000 0.982 265 Y HN -0.049 nan 8.280 nan 0.000 0.515 266 K N 0.022 120.406 120.400 -0.026 0.000 2.044 266 K HA -0.192 4.056 4.320 -0.120 0.000 0.210 266 K C 2.281 178.765 176.600 -0.194 0.000 1.049 266 K CA 2.339 58.571 56.287 -0.092 0.000 0.927 266 K CB -0.947 31.562 32.500 0.015 0.000 0.713 266 K HN 0.616 nan 8.250 nan 0.000 0.443 267 T N -3.209 111.216 114.554 -0.214 0.000 2.849 267 T HA -0.072 4.206 4.350 -0.120 0.000 0.270 267 T C 1.539 176.100 174.700 -0.233 0.000 1.066 267 T CA 1.214 63.148 62.100 -0.276 0.000 1.130 267 T CB -0.703 67.897 68.868 -0.446 0.000 0.864 267 T HN 0.379 nan 8.240 nan 0.000 0.481 268 G N 0.714 109.360 108.800 -0.258 0.000 2.179 268 G HA2 -0.168 3.721 3.960 -0.120 0.000 0.257 268 G HA3 -0.168 3.721 3.960 -0.120 0.000 0.257 268 G C 0.304 175.129 174.900 -0.125 0.000 1.010 268 G CA 0.354 45.322 45.100 -0.218 0.000 0.736 268 G HN 0.563 nan 8.290 nan 0.000 0.513 269 L N -0.538 120.609 121.223 -0.127 0.000 2.857 269 L HA 0.498 4.766 4.340 -0.120 0.000 0.249 269 L C 1.017 177.860 176.870 -0.045 0.000 1.172 269 L CA -0.453 54.335 54.840 -0.087 0.000 0.980 269 L CB 0.565 42.554 42.059 -0.117 0.000 1.299 269 L HN 0.365 nan 8.230 nan 0.000 0.535 270 L N -0.828 120.376 121.223 -0.032 0.000 2.462 270 L HA 0.132 4.400 4.340 -0.120 0.000 0.272 270 L C 1.205 178.096 176.870 0.035 0.000 1.166 270 L CA 0.928 55.763 54.840 -0.009 0.000 0.880 270 L CB 0.945 42.972 42.059 -0.054 0.000 1.142 270 L HN 0.120 nan 8.230 nan 0.000 0.473 271 S N 2.469 118.188 115.700 0.032 0.000 2.619 271 S HA 0.495 4.893 4.470 -0.120 0.000 0.238 271 S C 0.325 174.830 174.600 -0.157 0.000 1.068 271 S CA 0.289 58.498 58.200 0.014 0.000 0.926 271 S CB 0.158 63.434 63.200 0.126 0.000 0.864 271 S HN 0.902 nan 8.310 nan 0.000 0.493 272 G N 1.190 109.869 108.800 -0.202 0.000 2.753 272 G HA2 0.581 4.470 3.960 -0.120 0.000 0.297 272 G HA3 0.581 4.470 3.960 -0.120 0.000 0.297 272 G C -2.105 172.552 174.900 -0.406 0.000 1.430 272 G CA -0.390 44.499 45.100 -0.352 0.000 1.040 272 G HN 0.272 nan 8.290 nan 0.000 0.530 273 L N 1.899 122.970 121.223 -0.254 0.000 2.410 273 L HA 0.580 4.849 4.340 -0.120 0.000 0.270 273 L C -1.501 175.301 176.870 -0.113 0.000 0.983 273 L CA -0.809 53.916 54.840 -0.191 0.000 0.822 273 L CB 2.341 44.362 42.059 -0.062 0.000 1.285 273 L HN 0.415 nan 8.230 nan 0.000 0.409 274 D N 5.700 126.049 120.400 -0.085 0.000 2.492 274 D HA 0.410 4.978 4.640 -0.120 0.000 0.248 274 D C -0.307 176.005 176.300 0.020 0.000 1.101 274 D CA -0.189 53.811 54.000 0.001 0.000 0.840 274 D CB 2.623 43.450 40.800 0.044 0.000 1.209 274 D HN 0.222 nan 8.370 nan 0.000 0.524 275 I N 3.667 124.249 120.570 0.019 0.000 2.388 275 I HA 0.251 4.349 4.170 -0.120 0.000 0.281 275 I C 0.035 176.173 176.117 0.034 0.000 1.046 275 I CA -0.336 60.969 61.300 0.009 0.000 1.187 275 I CB 0.188 38.169 38.000 -0.032 0.000 1.351 275 I HN 0.177 nan 8.210 nan 0.000 0.472 276 M N 4.108 123.737 119.600 0.048 0.000 2.811 276 M HA 0.435 4.844 4.480 -0.120 0.000 0.303 276 M C 0.949 177.287 176.300 0.062 0.000 1.227 276 M CA -0.359 54.972 55.300 0.052 0.000 0.874 276 M CB 0.962 33.581 32.600 0.032 0.000 1.681 276 M HN 0.335 nan 8.290 nan 0.000 0.500 277 E N -1.309 118.931 120.200 0.067 0.000 3.547 277 E HA -0.133 4.145 4.350 -0.120 0.000 0.300 277 E C -0.595 176.044 176.600 0.065 0.000 0.857 277 E CA 0.413 56.856 56.400 0.071 0.000 1.039 277 E CB -2.132 27.611 29.700 0.073 0.000 1.524 277 E HN 0.517 nan 8.360 nan 0.000 0.457 278 V N 2.542 122.491 119.914 0.058 0.000 2.390 278 V HA 0.061 4.109 4.120 -0.120 0.000 0.260 278 V C 0.710 176.831 176.094 0.046 0.000 1.043 278 V CA 0.034 62.365 62.300 0.051 0.000 1.047 278 V CB 0.425 32.272 31.823 0.041 0.000 1.066 278 V HN 0.133 nan 8.190 nan 0.000 0.481 279 N N 7.594 126.320 118.700 0.044 0.000 2.609 279 N HA 0.337 5.006 4.740 -0.120 0.000 0.234 279 N C -1.821 173.708 175.510 0.032 0.000 1.001 279 N CA -2.271 50.800 53.050 0.035 0.000 0.926 279 N CB 2.088 40.594 38.487 0.032 0.000 1.130 279 N HN 0.175 nan 8.380 nan 0.000 0.510 280 P HA -0.092 nan 4.420 nan 0.000 0.221 280 P C 1.027 178.340 177.300 0.021 0.000 1.145 280 P CA 1.323 64.439 63.100 0.026 0.000 0.795 280 P CB 0.257 31.972 31.700 0.025 0.000 0.775 281 T N -4.332 110.233 114.554 0.018 0.000 3.100 281 T HA 0.089 4.368 4.350 -0.120 0.000 0.253 281 T C 1.421 176.129 174.700 0.014 0.000 1.118 281 T CA 0.321 62.429 62.100 0.014 0.000 1.058 281 T CB -0.820 68.054 68.868 0.010 0.000 0.953 281 T HN 0.038 nan 8.240 nan 0.000 0.515 282 L N 1.052 122.286 121.223 0.019 0.000 2.558 282 L HA 0.356 4.624 4.340 -0.120 0.000 0.225 282 L C 1.603 178.486 176.870 0.021 0.000 1.128 282 L CA -0.291 54.561 54.840 0.020 0.000 0.868 282 L CB -0.454 41.620 42.059 0.025 0.000 1.006 282 L HN 0.380 nan 8.230 nan 0.000 0.454 283 G N 0.273 109.085 108.800 0.021 0.000 2.361 283 G HA2 0.005 3.893 3.960 -0.120 0.000 0.260 283 G HA3 0.005 3.893 3.960 -0.120 0.000 0.260 283 G C 0.801 175.710 174.900 0.014 0.000 1.261 283 G CA -0.237 44.875 45.100 0.020 0.000 0.897 283 G HN 0.110 nan 8.290 nan 0.000 0.499 284 K N 0.871 121.278 120.400 0.012 0.000 2.097 284 K HA -0.069 4.179 4.320 -0.120 0.000 0.206 284 K C 1.148 177.751 176.600 0.006 0.000 1.049 284 K CA 1.578 57.870 56.287 0.008 0.000 0.933 284 K CB 0.007 32.510 32.500 0.005 0.000 0.717 284 K HN 0.656 nan 8.250 nan 0.000 0.442 285 T N -4.104 110.454 114.554 0.007 0.000 2.883 285 T HA 0.308 4.586 4.350 -0.120 0.000 0.296 285 T C -2.445 172.260 174.700 0.009 0.000 1.117 285 T CA -1.849 60.254 62.100 0.006 0.000 1.006 285 T CB 1.813 70.682 68.868 0.003 0.000 1.191 285 T HN -0.261 nan 8.240 nan 0.000 0.508 286 P HA -0.117 nan 4.420 nan 0.000 0.216 286 P C 1.559 178.866 177.300 0.011 0.000 1.150 286 P CA 0.770 63.876 63.100 0.010 0.000 0.843 286 P CB 0.168 31.873 31.700 0.008 0.000 0.787 287 E N 0.399 120.605 120.200 0.009 0.000 2.077 287 E HA -0.230 4.048 4.350 -0.120 0.000 0.193 287 E C 1.798 178.407 176.600 0.014 0.000 0.989 287 E CA 1.383 57.789 56.400 0.009 0.000 0.800 287 E CB -0.330 29.372 29.700 0.004 0.000 0.746 287 E HN 0.338 nan 8.360 nan 0.000 0.452 288 E N -0.126 120.082 120.200 0.014 0.000 2.118 288 E HA -0.145 4.133 4.350 -0.120 0.000 0.195 288 E C 2.216 178.833 176.600 0.029 0.000 0.992 288 E CA 1.338 57.749 56.400 0.019 0.000 0.804 288 E CB 0.116 29.825 29.700 0.015 0.000 0.741 288 E HN 0.144 nan 8.360 nan 0.000 0.458 289 V N 0.935 120.864 119.914 0.025 0.000 2.307 289 V HA -0.221 3.827 4.120 -0.120 0.000 0.245 289 V C 2.343 178.456 176.094 0.031 0.000 1.045 289 V CA 2.050 64.367 62.300 0.029 0.000 1.024 289 V CB -0.797 31.040 31.823 0.023 0.000 0.651 289 V HN 0.290 nan 8.190 nan 0.000 0.449 290 T N -0.305 114.264 114.554 0.026 0.000 2.699 290 T HA -0.276 4.002 4.350 -0.120 0.000 0.268 290 T C 2.055 176.776 174.700 0.035 0.000 1.036 290 T CA 1.932 64.047 62.100 0.026 0.000 1.147 290 T CB -0.292 68.587 68.868 0.019 0.000 0.862 290 T HN 0.349 nan 8.240 nan 0.000 0.446 291 R N 0.331 120.855 120.500 0.040 0.000 2.073 291 R HA -0.126 4.143 4.340 -0.120 0.000 0.234 291 R C 2.572 178.922 176.300 0.084 0.000 1.134 291 R CA 1.855 57.990 56.100 0.059 0.000 0.952 291 R CB -0.582 29.754 30.300 0.059 0.000 0.850 291 R HN 0.357 nan 8.270 nan 0.000 0.433 292 T N 0.541 115.140 114.554 0.076 0.000 2.622 292 T HA -0.134 4.145 4.350 -0.120 0.000 0.266 292 T C 1.917 176.653 174.700 0.060 0.000 1.047 292 T CA 1.643 63.791 62.100 0.080 0.000 1.159 292 T CB -0.357 68.551 68.868 0.067 0.000 0.863 292 T HN 0.030 nan 8.240 nan 0.000 0.422 293 V N 2.637 122.578 119.914 0.045 0.000 2.287 293 V HA -0.226 3.822 4.120 -0.120 0.000 0.248 293 V C 2.532 178.642 176.094 0.027 0.000 1.053 293 V CA 1.712 64.030 62.300 0.030 0.000 1.027 293 V CB -0.698 31.141 31.823 0.027 0.000 0.646 293 V HN 0.447 nan 8.190 nan 0.000 0.447 294 N N -0.230 118.494 118.700 0.040 0.000 2.120 294 N HA -0.166 4.502 4.740 -0.120 0.000 0.188 294 N C 2.056 177.606 175.510 0.067 0.000 1.024 294 N CA 2.011 55.088 53.050 0.046 0.000 0.852 294 N CB -0.593 37.923 38.487 0.048 0.000 1.003 294 N HN 0.551 nan 8.380 nan 0.000 0.424 295 T N 0.206 114.822 114.554 0.103 0.000 2.867 295 T HA 0.010 4.289 4.350 -0.120 0.000 0.268 295 T C 1.827 176.506 174.700 -0.035 0.000 1.057 295 T CA 1.373 63.556 62.100 0.138 0.000 1.136 295 T CB -0.162 68.844 68.868 0.231 0.000 0.874 295 T HN 0.243 nan 8.240 nan 0.000 0.466 296 A N 0.617 123.407 122.820 -0.049 0.000 1.877 296 A HA 0.029 4.277 4.320 -0.120 0.000 0.216 296 A C 2.583 180.091 177.584 -0.128 0.000 1.186 296 A CA 1.770 53.729 52.037 -0.130 0.000 0.620 296 A CB -1.089 17.865 19.000 -0.076 0.000 0.822 296 A HN 0.428 nan 8.150 nan 0.000 0.443 297 V N 0.023 119.901 119.914 -0.060 0.000 2.332 297 V HA -0.308 3.740 4.120 -0.120 0.000 0.248 297 V C 3.068 179.121 176.094 -0.067 0.000 1.055 297 V CA 2.108 64.380 62.300 -0.046 0.000 1.038 297 V CB -1.286 30.529 31.823 -0.012 0.000 0.651 297 V HN 0.633 nan 8.190 nan 0.000 0.450 298 A N -0.378 122.404 122.820 -0.063 0.000 1.902 298 A HA -0.178 4.070 4.320 -0.120 0.000 0.217 298 A C 2.217 179.689 177.584 -0.188 0.000 1.181 298 A CA 1.913 53.899 52.037 -0.085 0.000 0.623 298 A CB -0.562 18.425 19.000 -0.022 0.000 0.818 298 A HN 0.510 nan 8.150 nan 0.000 0.443 299 L N -0.688 120.371 121.223 -0.274 0.000 2.042 299 L HA -0.187 4.081 4.340 -0.120 0.000 0.210 299 L C 2.826 179.513 176.870 -0.306 0.000 1.076 299 L CA 1.827 56.441 54.840 -0.376 0.000 0.749 299 L CB -0.941 40.755 42.059 -0.605 0.000 0.893 299 L HN 0.378 nan 8.230 nan 0.000 0.432 300 T N 0.268 114.685 114.554 -0.229 0.000 2.708 300 T HA -0.149 4.129 4.350 -0.120 0.000 0.266 300 T C 1.961 176.604 174.700 -0.096 0.000 1.037 300 T CA 1.221 63.235 62.100 -0.143 0.000 1.146 300 T CB -0.314 68.531 68.868 -0.038 0.000 0.865 300 T HN 0.193 nan 8.240 nan 0.000 0.435 301 L N 0.984 122.167 121.223 -0.066 0.000 2.079 301 L HA -0.117 4.152 4.340 -0.120 0.000 0.210 301 L C 2.884 179.674 176.870 -0.133 0.000 1.081 301 L CA 1.060 55.874 54.840 -0.042 0.000 0.752 301 L CB -0.723 41.311 42.059 -0.042 0.000 0.896 301 L HN 0.284 nan 8.230 nan 0.000 0.433 302 S N -0.658 114.928 115.700 -0.190 0.000 2.368 302 S HA -0.212 4.186 4.470 -0.120 0.000 0.225 302 S C 2.188 176.610 174.600 -0.298 0.000 1.030 302 S CA 1.517 59.578 58.200 -0.232 0.000 0.999 302 S CB -0.324 62.744 63.200 -0.220 0.000 0.844 302 S HN 0.520 nan 8.310 nan 0.000 0.459 303 C N 0.639 119.715 119.300 -0.373 0.000 2.411 303 C HA -0.012 4.376 4.460 -0.120 0.000 0.279 303 C C 1.391 175.968 174.990 -0.689 0.000 1.288 303 C CA 0.443 59.126 59.018 -0.558 0.000 1.764 303 C CB -1.679 25.539 27.740 -0.869 0.000 1.974 303 C HN 0.620 nan 8.230 nan 0.000 0.498 304 F N 0.352 120.161 119.950 -0.235 0.000 2.925 304 F HA 0.443 4.898 4.527 -0.120 0.000 0.302 304 F C 1.488 177.078 175.800 -0.349 0.000 1.189 304 F CA 0.355 58.133 58.000 -0.370 0.000 1.346 304 F CB -0.487 38.135 39.000 -0.630 0.000 0.954 304 F HN 0.306 nan 8.300 nan 0.000 0.506 305 G N -0.563 107.750 108.800 -0.812 0.000 2.259 305 G HA2 -0.254 3.635 3.960 -0.120 0.000 0.217 305 G HA3 -0.254 3.635 3.960 -0.120 0.000 0.217 305 G C 0.480 175.069 174.900 -0.518 0.000 1.001 305 G CA -0.178 44.310 45.100 -1.020 0.000 0.627 305 G HN 0.233 nan 8.290 nan 0.000 0.501 306 T N 2.852 117.224 114.554 -0.303 0.000 2.784 306 T HA 0.471 4.749 4.350 -0.120 0.000 0.291 306 T C 0.259 174.849 174.700 -0.184 0.000 0.942 306 T CA 0.589 62.584 62.100 -0.175 0.000 1.161 306 T CB 0.857 69.660 68.868 -0.108 0.000 0.885 306 T HN 0.474 nan 8.240 nan 0.000 0.534 307 K N 2.550 122.873 120.400 -0.128 0.000 2.203 307 K HA 0.426 4.674 4.320 -0.120 0.000 0.251 307 K C 1.061 177.628 176.600 -0.055 0.000 0.944 307 K CA -0.993 55.238 56.287 -0.094 0.000 0.829 307 K CB 1.849 34.310 32.500 -0.066 0.000 1.125 307 K HN 0.325 nan 8.250 nan 0.000 0.430 308 R N 1.283 121.761 120.500 -0.037 0.000 2.189 308 R HA -0.144 4.125 4.340 -0.120 0.000 0.223 308 R C 1.493 177.784 176.300 -0.014 0.000 1.092 308 R CA 1.482 57.574 56.100 -0.013 0.000 0.989 308 R CB 0.057 30.362 30.300 0.009 0.000 0.876 308 R HN 0.739 nan 8.270 nan 0.000 0.457 309 E N -0.003 120.186 120.200 -0.019 0.000 2.418 309 E HA 0.052 4.331 4.350 -0.120 0.000 0.197 309 E C 0.489 177.061 176.600 -0.047 0.000 1.026 309 E CA 0.483 56.868 56.400 -0.026 0.000 0.862 309 E CB 0.246 29.933 29.700 -0.022 0.000 0.799 309 E HN 0.203 nan 8.360 nan 0.000 0.518 310 G N 0.148 108.920 108.800 -0.046 0.000 2.539 310 G HA2 -0.106 3.782 3.960 -0.120 0.000 0.686 310 G HA3 -0.106 3.782 3.960 -0.120 0.000 0.686 310 G C -1.365 173.503 174.900 -0.052 0.000 1.258 310 G CA -0.426 44.639 45.100 -0.058 0.000 0.846 310 G HN 0.150 nan 8.290 nan 0.000 0.647 311 N N 0.053 118.737 118.700 -0.026 0.000 2.761 311 N HA 0.823 5.492 4.740 -0.120 0.000 0.283 311 N C -0.840 174.747 175.510 0.128 0.000 1.377 311 N CA -0.113 52.969 53.050 0.054 0.000 0.791 311 N CB 2.129 40.650 38.487 0.056 0.000 1.540 311 N HN 1.273 nan 8.380 nan 0.000 0.539 312 H N -1.589 117.485 119.070 0.008 0.000 2.988 312 H HA 0.200 4.684 4.556 -0.120 0.000 0.284 312 H C -1.522 173.891 175.328 0.141 0.000 1.284 312 H CA -0.655 55.425 56.048 0.054 0.000 1.431 312 H CB 0.236 29.939 29.762 -0.098 0.000 1.954 312 H HN 0.195 nan 8.280 nan 0.000 0.509 313 K N 3.035 123.483 120.400 0.080 0.000 2.326 313 K HA 0.265 4.513 4.320 -0.120 0.000 0.275 313 K C -2.195 174.263 176.600 -0.236 0.000 1.018 313 K CA -1.408 54.847 56.287 -0.053 0.000 0.962 313 K CB 0.611 33.115 32.500 0.007 0.000 0.953 313 K HN 0.526 nan 8.250 nan 0.000 0.475 314 P HA 0.155 nan 4.420 nan 0.000 0.276 314 P C -0.467 176.772 177.300 -0.102 0.000 1.252 314 P CA -0.095 62.907 63.100 -0.162 0.000 0.802 314 P CB 0.773 32.424 31.700 -0.082 0.000 1.035 315 E N -2.767 117.392 120.200 -0.070 0.000 3.870 315 E HA -0.155 4.123 4.350 -0.120 0.000 0.329 315 E C -0.322 176.234 176.600 -0.073 0.000 0.702 315 E CA 1.296 57.665 56.400 -0.053 0.000 1.174 315 E CB -1.933 27.738 29.700 -0.048 0.000 1.619 315 E HN 0.527 nan 8.360 nan 0.000 0.441 316 T N 1.153 115.640 114.554 -0.111 0.000 2.806 316 T HA 0.226 4.504 4.350 -0.120 0.000 0.290 316 T C -0.362 174.230 174.700 -0.180 0.000 0.966 316 T CA -0.495 61.481 62.100 -0.207 0.000 1.060 316 T CB 1.387 70.032 68.868 -0.371 0.000 0.927 316 T HN 0.045 nan 8.240 nan 0.000 0.485 317 D N 1.546 121.844 120.400 -0.169 0.000 2.280 317 D HA 0.197 4.765 4.640 -0.120 0.000 0.236 317 D C -0.160 176.074 176.300 -0.111 0.000 1.082 317 D CA -0.363 53.610 54.000 -0.045 0.000 0.834 317 D CB 0.921 41.714 40.800 -0.013 0.000 1.100 317 D HN 0.531 nan 8.370 nan 0.000 0.486 318 Y N 2.052 122.377 120.300 0.042 0.000 2.503 318 Y HA 0.179 4.658 4.550 -0.120 0.000 0.278 318 Y C 1.167 177.084 175.900 0.029 0.000 1.111 318 Y CA 0.072 58.196 58.100 0.039 0.000 1.270 318 Y CB 0.355 38.850 38.460 0.058 0.000 1.063 318 Y HN 0.213 nan 8.280 nan 0.000 0.548 319 L N 0.000 121.325 121.223 0.170 0.000 2.949 319 L HA 0.000 4.268 4.340 -0.120 0.000 0.249 319 L CA 0.000 54.900 54.840 0.100 0.000 0.813 319 L CB 0.000 42.108 42.059 0.082 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502