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 1woi_1_F DATA FIRST_RESID 3 DATA SEQUENCE GPAHLPYGGI PTFARAPLVQ PDGDWQADVA ALGVPFDIAL GFRPGARFAP DATA SEQUENCE RALREASLRS VPPFTGLDGK TRLQGVTFAD AGDVILPSLE PQLAHDRITE DATA SEQUENCE AARQVRGRCR VPVFLGGDHS VSYPLLRAFA DVPDLHVVQL DAHLDFTDTR DATA SEQUENCE NDTKWSNSSP FRRACEALPN LVHITTVGLR GLRFDPEAVA AARARGHTII DATA SEQUENCE PMDDVTADLA GVLAQLPRGQ NVYFSVDVDG FDPAVIPGTS SPEPDGLTYA DATA SEQUENCE QGMKILAAAA ANNTVVGLDL VELAPNLDPT GRSELLMARL VMETLCEVFD DATA SEQUENCE HVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 3 G C 0.000 174.848 174.900 -0.087 0.000 0.946 3 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 4 P HA 0.599 nan 4.420 nan 0.000 0.269 4 P C -0.184 177.018 177.300 -0.162 0.000 1.215 4 P CA -0.092 62.938 63.100 -0.117 0.000 0.780 4 P CB 1.415 33.046 31.700 -0.115 0.000 0.898 5 A N 1.881 124.608 122.820 -0.154 0.000 2.340 5 A HA 0.438 4.756 4.320 -0.003 0.000 0.331 5 A C 0.091 177.570 177.584 -0.176 0.000 1.140 5 A CA -0.724 51.212 52.037 -0.168 0.000 0.801 5 A CB 0.555 19.483 19.000 -0.119 0.000 1.234 5 A HN 0.711 nan 8.150 nan 0.000 0.469 6 H N 1.078 120.071 119.070 -0.128 0.000 2.771 6 H HA 0.166 4.720 4.556 -0.003 0.000 0.364 6 H C 0.151 175.343 175.328 -0.226 0.000 1.133 6 H CA 0.283 56.230 56.048 -0.169 0.000 1.423 6 H CB 0.652 30.321 29.762 -0.156 0.000 1.425 6 H HN 0.358 nan 8.280 nan 0.000 0.606 7 L N 3.261 124.367 121.223 -0.196 0.000 2.454 7 L HA 0.118 4.457 4.340 -0.003 0.000 0.256 7 L C -0.966 175.662 176.870 -0.403 0.000 1.136 7 L CA -1.743 52.867 54.840 -0.383 0.000 0.804 7 L CB 0.189 41.800 42.059 -0.746 0.000 1.181 7 L HN 0.415 nan 8.230 nan 0.000 0.469 8 P HA -0.183 nan 4.420 nan 0.000 0.217 8 P C 0.931 178.153 177.300 -0.131 0.000 1.148 8 P CA 1.639 64.641 63.100 -0.163 0.000 0.828 8 P CB -0.016 31.653 31.700 -0.051 0.000 0.783 9 Y N -2.493 117.783 120.300 -0.040 0.000 2.490 9 Y HA 0.471 5.020 4.550 -0.002 0.000 0.281 9 Y C 0.994 176.847 175.900 -0.079 0.000 1.174 9 Y CA -0.691 57.379 58.100 -0.051 0.000 1.295 9 Y CB -0.792 37.647 38.460 -0.034 0.000 1.062 9 Y HN -0.254 nan 8.280 nan 0.000 0.522 10 G N -0.164 108.466 108.800 -0.283 0.000 2.417 10 G HA2 0.555 4.513 3.960 -0.003 0.000 0.334 10 G HA3 0.555 4.513 3.960 -0.003 0.000 0.334 10 G C -0.088 174.444 174.900 -0.614 0.000 1.150 10 G CA -0.309 44.600 45.100 -0.319 0.000 0.923 10 G HN 0.813 nan 8.290 nan 0.000 0.485 11 G N -0.355 107.974 108.800 -0.786 0.000 2.756 11 G HA2 0.001 3.959 3.960 -0.003 0.000 0.678 11 G HA3 0.001 3.959 3.960 -0.003 0.000 0.678 11 G C -0.355 174.382 174.900 -0.272 0.000 1.349 11 G CA -0.620 44.068 45.100 -0.686 0.000 0.847 11 G HN 0.799 nan 8.290 nan 0.000 0.548 12 I N 2.100 122.570 120.570 -0.166 0.000 2.471 12 I HA 0.251 4.419 4.170 -0.003 0.000 0.286 12 I C -1.263 174.811 176.117 -0.073 0.000 1.079 12 I CA -2.100 59.149 61.300 -0.085 0.000 1.398 12 I CB 0.689 38.660 38.000 -0.047 0.000 1.403 12 I HN 0.358 nan 8.210 nan 0.000 0.530 13 P HA 0.131 nan 4.420 nan 0.000 0.268 13 P C -0.372 176.933 177.300 0.007 0.000 1.541 13 P CA -0.138 62.946 63.100 -0.027 0.000 1.093 13 P CB -0.182 31.513 31.700 -0.008 0.000 1.551 14 T N 0.035 114.589 114.554 -0.000 0.000 2.940 14 T HA 0.426 4.774 4.350 -0.003 0.000 0.288 14 T C -0.163 174.576 174.700 0.065 0.000 1.033 14 T CA -0.937 61.190 62.100 0.045 0.000 1.033 14 T CB 0.951 69.831 68.868 0.020 0.000 1.079 14 T HN 0.055 nan 8.240 nan 0.000 0.496 15 F N 2.504 122.455 119.950 0.002 0.000 2.571 15 F HA 0.357 4.883 4.527 -0.003 0.000 0.384 15 F C 1.370 177.157 175.800 -0.022 0.000 1.058 15 F CA 0.391 58.401 58.000 0.016 0.000 1.200 15 F CB -0.595 38.443 39.000 0.063 0.000 1.077 15 F HN 1.161 nan 8.300 nan 0.000 0.558 16 A N 4.640 127.029 122.820 -0.719 0.000 2.826 16 A HA -0.329 3.990 4.320 -0.003 0.000 0.274 16 A C 1.519 178.889 177.584 -0.358 0.000 1.443 16 A CA 1.291 52.956 52.037 -0.621 0.000 0.833 16 A CB -2.261 16.248 19.000 -0.819 0.000 1.023 16 A HN 1.057 nan 8.150 nan 0.000 0.600 17 R N -3.875 116.492 120.500 -0.223 0.000 3.627 17 R HA -0.220 4.118 4.340 -0.003 0.000 0.281 17 R C 0.455 176.697 176.300 -0.096 0.000 1.140 17 R CA 1.105 57.123 56.100 -0.136 0.000 0.761 17 R CB -2.103 28.112 30.300 -0.142 0.000 1.181 17 R HN 2.146 nan 8.270 nan 0.000 0.472 18 A N 1.093 123.879 122.820 -0.057 0.000 2.332 18 A HA 0.540 4.859 4.320 -0.003 0.000 0.258 18 A C -1.925 175.655 177.584 -0.006 0.000 1.087 18 A CA -1.021 51.019 52.037 0.005 0.000 0.802 18 A CB 0.219 19.295 19.000 0.126 0.000 1.042 18 A HN 0.195 nan 8.150 nan 0.000 0.489 19 P HA 0.203 nan 4.420 nan 0.000 0.271 19 P C -0.670 176.578 177.300 -0.086 0.000 1.218 19 P CA -0.239 62.836 63.100 -0.041 0.000 0.780 19 P CB 0.597 32.277 31.700 -0.034 0.000 0.901 20 L N 4.549 125.723 121.223 -0.082 0.000 2.349 20 L HA 0.401 4.740 4.340 -0.003 0.000 0.275 20 L C -0.233 176.531 176.870 -0.176 0.000 1.115 20 L CA -0.217 54.557 54.840 -0.111 0.000 0.820 20 L CB 0.770 42.794 42.059 -0.058 0.000 1.135 20 L HN 0.342 nan 8.230 nan 0.000 0.445 21 V N 1.730 121.478 119.914 -0.277 0.000 3.181 21 V HA 0.673 4.791 4.120 -0.003 0.000 0.308 21 V C -1.069 174.903 176.094 -0.203 0.000 1.214 21 V CA -0.959 61.122 62.300 -0.365 0.000 1.053 21 V CB 1.988 33.195 31.823 -1.027 0.000 1.069 21 V HN 0.734 nan 8.190 nan 0.000 0.441 22 Q N 1.079 120.858 119.800 -0.034 0.000 2.245 22 Q HA 0.482 4.821 4.340 -0.003 0.000 0.256 22 Q C -2.165 174.014 176.000 0.299 0.000 0.942 22 Q CA -2.334 53.531 55.803 0.104 0.000 0.896 22 Q CB 1.598 30.407 28.738 0.118 0.000 1.272 22 Q HN 0.512 nan 8.270 nan 0.000 0.442 23 P HA -0.204 nan 4.420 nan 0.000 0.216 23 P C 0.329 177.816 177.300 0.312 0.000 1.154 23 P CA 1.688 64.985 63.100 0.327 0.000 0.865 23 P CB 0.273 32.085 31.700 0.187 0.000 0.789 24 D N -1.730 118.794 120.400 0.206 0.000 2.427 24 D HA 0.142 4.780 4.640 -0.003 0.000 0.224 24 D C 0.896 177.272 176.300 0.127 0.000 1.157 24 D CA -0.322 53.747 54.000 0.114 0.000 0.828 24 D CB -0.749 40.090 40.800 0.064 0.000 0.974 24 D HN -0.014 nan 8.370 nan 0.000 0.498 25 G N -0.135 108.834 108.800 0.281 0.000 2.588 25 G HA2 0.223 4.181 3.960 -0.003 0.000 0.281 25 G HA3 0.223 4.181 3.960 -0.003 0.000 0.281 25 G C -0.531 174.470 174.900 0.168 0.000 1.236 25 G CA -0.667 44.613 45.100 0.300 0.000 0.969 25 G HN 0.132 nan 8.290 nan 0.000 0.504 26 D N 0.684 121.192 120.400 0.180 0.000 2.563 26 D HA 0.262 4.900 4.640 -0.003 0.000 0.222 26 D C 0.033 176.430 176.300 0.161 0.000 1.145 26 D CA -0.636 53.404 54.000 0.067 0.000 1.001 26 D CB -0.131 40.706 40.800 0.061 0.000 1.049 26 D HN 0.414 nan 8.370 nan 0.000 0.515 27 W N 1.298 122.606 121.300 0.013 0.000 3.042 27 W HA 0.599 5.257 4.660 -0.002 0.000 0.342 27 W C -1.571 174.955 176.519 0.013 0.000 1.240 27 W CA -0.942 56.412 57.345 0.015 0.000 1.166 27 W CB 0.677 30.150 29.460 0.021 0.000 1.469 27 W HN 0.021 nan 8.180 nan 0.000 0.579 28 Q N 0.875 120.837 119.800 0.269 0.000 2.353 28 Q HA 0.675 5.014 4.340 -0.003 0.000 0.275 28 Q C -1.264 174.931 176.000 0.325 0.000 1.029 28 Q CA -0.583 55.281 55.803 0.101 0.000 0.848 28 Q CB 2.958 31.695 28.738 -0.000 0.000 1.390 28 Q HN 0.712 nan 8.270 nan 0.000 0.401 29 A N 1.008 124.005 122.820 0.295 0.000 2.605 29 A HA 0.411 4.729 4.320 -0.003 0.000 0.294 29 A C -0.638 177.017 177.584 0.118 0.000 1.062 29 A CA -0.598 51.572 52.037 0.220 0.000 0.682 29 A CB 1.169 20.331 19.000 0.270 0.000 1.278 29 A HN 0.731 nan 8.150 nan 0.000 0.410 30 D N -0.256 120.152 120.400 0.013 0.000 2.117 30 D HA 0.006 4.644 4.640 -0.003 0.000 0.197 30 D C 0.509 176.807 176.300 -0.004 0.000 0.987 30 D CA 2.001 56.008 54.000 0.011 0.000 0.829 30 D CB 0.110 40.822 40.800 -0.148 0.000 0.961 30 D HN 0.280 nan 8.370 nan 0.000 0.460 31 V N 0.049 119.807 119.914 -0.260 0.000 2.656 31 V HA 0.683 4.802 4.120 -0.003 0.000 0.307 31 V C -0.525 175.481 176.094 -0.146 0.000 1.051 31 V CA -0.955 61.166 62.300 -0.299 0.000 0.893 31 V CB 2.000 33.304 31.823 -0.864 0.000 0.999 31 V HN 0.133 nan 8.190 nan 0.000 0.426 32 A N 3.260 126.076 122.820 -0.008 0.000 2.398 32 A HA 0.960 5.279 4.320 -0.003 0.000 0.301 32 A C -0.360 177.210 177.584 -0.023 0.000 1.041 32 A CA -0.261 51.803 52.037 0.044 0.000 0.711 32 A CB 1.689 20.826 19.000 0.229 0.000 1.240 32 A HN 1.397 nan 8.150 nan 0.000 0.420 33 A N 1.325 124.134 122.820 -0.018 0.000 2.312 33 A HA 0.796 5.114 4.320 -0.003 0.000 0.326 33 A C -0.942 176.623 177.584 -0.032 0.000 1.172 33 A CA -0.435 51.533 52.037 -0.115 0.000 0.821 33 A CB 0.928 19.797 19.000 -0.220 0.000 1.166 33 A HN 1.806 nan 8.150 nan 0.000 0.493 34 L N 1.779 123.009 121.223 0.012 0.000 2.438 34 L HA 0.731 5.070 4.340 -0.003 0.000 0.270 34 L C 0.156 177.120 176.870 0.157 0.000 0.972 34 L CA 0.084 55.008 54.840 0.141 0.000 0.831 34 L CB 1.852 44.095 42.059 0.307 0.000 1.273 34 L HN 0.825 nan 8.230 nan 0.000 0.405 35 G N 3.322 112.188 108.800 0.111 0.000 2.400 35 G HA2 0.576 4.534 3.960 -0.003 0.000 0.301 35 G HA3 0.576 4.534 3.960 -0.003 0.000 0.301 35 G C -1.228 173.736 174.900 0.107 0.000 1.154 35 G CA -0.469 44.692 45.100 0.102 0.000 0.852 35 G HN 0.553 nan 8.290 nan 0.000 0.511 36 V N 3.164 123.140 119.914 0.103 0.000 2.383 36 V HA 0.257 4.375 4.120 -0.003 0.000 0.264 36 V C -2.080 174.084 176.094 0.115 0.000 1.001 36 V CA -1.243 61.113 62.300 0.092 0.000 0.828 36 V CB 1.682 33.541 31.823 0.060 0.000 1.069 36 V HN 0.716 nan 8.190 nan 0.000 0.451 37 P HA 0.145 nan 4.420 nan 0.000 0.230 37 P C -0.654 176.700 177.300 0.090 0.000 1.791 37 P CA 0.141 63.281 63.100 0.067 0.000 1.020 37 P CB -0.255 31.467 31.700 0.037 0.000 1.977 38 F N 3.271 123.198 119.950 -0.039 0.000 2.449 38 F HA 0.342 4.867 4.527 -0.003 0.000 0.342 38 F C 0.009 175.789 175.800 -0.035 0.000 1.127 38 F CA -0.600 57.378 58.000 -0.036 0.000 0.975 38 F CB 1.738 40.734 39.000 -0.006 0.000 1.146 38 F HN -0.059 nan 8.300 nan 0.000 0.444 39 D N 4.506 124.709 120.400 -0.328 0.000 2.602 39 D HA 0.013 4.652 4.640 -0.003 0.000 0.265 39 D C 0.904 177.030 176.300 -0.289 0.000 1.454 39 D CA 0.107 53.993 54.000 -0.189 0.000 0.795 39 D CB -1.008 39.704 40.800 -0.146 0.000 1.140 39 D HN 0.543 nan 8.370 nan 0.000 0.486 40 I N -3.137 117.064 120.570 -0.615 0.000 3.564 40 I HA 0.394 4.563 4.170 -0.003 0.000 0.294 40 I C 1.560 177.579 176.117 -0.163 0.000 1.289 40 I CA 0.306 61.368 61.300 -0.396 0.000 1.325 40 I CB 0.134 37.847 38.000 -0.479 0.000 1.039 40 I HN 0.035 nan 8.210 nan 0.000 0.474 41 A N 1.563 124.373 122.820 -0.017 0.000 2.220 41 A HA 0.364 4.682 4.320 -0.003 0.000 0.211 41 A C 1.084 178.746 177.584 0.131 0.000 1.176 41 A CA -0.183 51.964 52.037 0.184 0.000 0.834 41 A CB -0.361 18.901 19.000 0.435 0.000 0.868 41 A HN 0.499 nan 8.150 nan 0.000 0.488 42 L N -3.274 118.002 121.223 0.089 0.000 2.464 42 L HA 0.686 5.024 4.340 -0.003 0.000 0.264 42 L C 0.925 177.841 176.870 0.076 0.000 1.199 42 L CA 0.600 55.491 54.840 0.085 0.000 0.818 42 L CB 0.134 42.240 42.059 0.079 0.000 1.102 42 L HN -0.030 nan 8.230 nan 0.000 0.473 43 G N -0.570 108.282 108.800 0.087 0.000 3.337 43 G HA2 0.218 4.177 3.960 -0.003 0.000 0.246 43 G HA3 0.218 4.177 3.960 -0.003 0.000 0.246 43 G C 0.204 175.215 174.900 0.185 0.000 1.131 43 G CA 0.132 45.287 45.100 0.092 0.000 0.773 43 G HN 0.706 nan 8.290 nan 0.000 0.544 44 F N -0.307 119.640 119.950 -0.004 0.000 1.985 44 F HA 0.476 5.001 4.527 -0.002 0.000 0.215 44 F C -0.141 175.664 175.800 0.008 0.000 1.274 44 F CA -1.032 56.969 58.000 0.002 0.000 1.258 44 F CB 0.635 39.637 39.000 0.004 0.000 1.952 44 F HN -0.255 nan 8.300 nan 0.000 0.131 45 R N 2.491 122.821 120.500 -0.283 0.000 2.207 45 R HA 0.338 4.676 4.340 -0.003 0.000 0.334 45 R C -2.577 173.645 176.300 -0.131 0.000 1.013 45 R CA -1.780 54.106 56.100 -0.357 0.000 0.858 45 R CB 0.943 30.877 30.300 -0.611 0.000 1.094 45 R HN 0.133 nan 8.270 nan 0.000 0.457 46 P HA 0.151 nan 4.420 nan 0.000 0.274 46 P C 0.332 177.615 177.300 -0.029 0.000 1.256 46 P CA 0.004 63.067 63.100 -0.061 0.000 0.795 46 P CB 1.183 32.842 31.700 -0.069 0.000 1.038 47 G N -1.011 107.753 108.800 -0.059 0.000 3.033 47 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.208 47 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.208 47 G C 1.095 175.988 174.900 -0.013 0.000 1.006 47 G CA 0.459 45.590 45.100 0.052 0.000 0.808 47 G HN 0.624 nan 8.290 nan 0.000 0.499 48 A N 1.575 124.368 122.820 -0.043 0.000 2.125 48 A HA 0.056 4.374 4.320 -0.003 0.000 0.219 48 A C 2.223 179.762 177.584 -0.075 0.000 1.156 48 A CA 2.049 54.080 52.037 -0.010 0.000 0.671 48 A CB -0.564 18.450 19.000 0.024 0.000 0.794 48 A HN 0.713 nan 8.150 nan 0.000 0.459 49 R N -1.427 118.907 120.500 -0.277 0.000 2.189 49 R HA -0.074 4.265 4.340 -0.003 0.000 0.223 49 R C 0.719 176.858 176.300 -0.268 0.000 1.092 49 R CA 1.465 57.366 56.100 -0.332 0.000 0.989 49 R CB -0.601 29.372 30.300 -0.545 0.000 0.876 49 R HN 0.443 nan 8.270 nan 0.000 0.457 50 F N 1.100 121.068 119.950 0.029 0.000 2.776 50 F HA 0.377 4.903 4.527 -0.002 0.000 0.300 50 F C 2.456 178.281 175.800 0.041 0.000 1.116 50 F CA -0.165 57.853 58.000 0.030 0.000 1.375 50 F CB -0.138 38.873 39.000 0.018 0.000 1.109 50 F HN 0.082 nan 8.300 nan 0.000 0.585 51 A N 1.109 124.036 122.820 0.178 0.000 1.877 51 A HA -0.097 4.221 4.320 -0.003 0.000 0.216 51 A C -0.068 177.594 177.584 0.129 0.000 1.186 51 A CA 1.477 53.598 52.037 0.140 0.000 0.620 51 A CB -1.845 17.218 19.000 0.105 0.000 0.822 51 A HN 0.190 nan 8.150 nan 0.000 0.443 52 P HA -0.202 nan 4.420 nan 0.000 0.215 52 P C 1.769 179.146 177.300 0.129 0.000 1.157 52 P CA 1.738 64.904 63.100 0.109 0.000 0.874 52 P CB -0.110 31.648 31.700 0.096 0.000 0.790 53 R N -0.450 120.130 120.500 0.133 0.000 2.092 53 R HA -0.071 4.268 4.340 -0.003 0.000 0.231 53 R C 2.102 178.470 176.300 0.113 0.000 1.119 53 R CA 1.564 57.736 56.100 0.122 0.000 0.970 53 R CB -0.807 29.568 30.300 0.125 0.000 0.864 53 R HN 0.062 nan 8.270 nan 0.000 0.440 54 A N 0.759 123.651 122.820 0.120 0.000 1.930 54 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 54 A C 2.124 179.773 177.584 0.108 0.000 1.175 54 A CA 1.043 53.138 52.037 0.098 0.000 0.627 54 A CB -0.431 18.629 19.000 0.100 0.000 0.815 54 A HN 0.336 nan 8.150 nan 0.000 0.443 55 L N -1.144 120.165 121.223 0.143 0.000 2.093 55 L HA -0.153 4.186 4.340 -0.003 0.000 0.208 55 L C 2.868 179.891 176.870 0.256 0.000 1.085 55 L CA 1.205 56.164 54.840 0.199 0.000 0.755 55 L CB -0.409 41.779 42.059 0.214 0.000 0.904 55 L HN 0.344 nan 8.230 nan 0.000 0.435 56 R N 0.027 120.675 120.500 0.247 0.000 2.073 56 R HA -0.172 4.166 4.340 -0.003 0.000 0.234 56 R C 2.188 178.536 176.300 0.079 0.000 1.134 56 R CA 1.596 57.833 56.100 0.228 0.000 0.952 56 R CB -0.299 30.110 30.300 0.181 0.000 0.850 56 R HN 0.457 nan 8.270 nan 0.000 0.433 57 E N 0.406 120.645 120.200 0.065 0.000 2.077 57 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 57 E C 1.992 178.595 176.600 0.005 0.000 0.989 57 E CA 1.203 57.616 56.400 0.022 0.000 0.800 57 E CB -0.118 29.599 29.700 0.028 0.000 0.746 57 E HN 0.355 nan 8.360 nan 0.000 0.452 58 A N 1.487 124.322 122.820 0.026 0.000 2.015 58 A HA -0.148 4.170 4.320 -0.003 0.000 0.219 58 A C 2.276 179.844 177.584 -0.027 0.000 1.163 58 A CA 1.497 53.541 52.037 0.011 0.000 0.646 58 A CB -0.508 18.514 19.000 0.036 0.000 0.806 58 A HN 0.304 nan 8.150 nan 0.000 0.448 59 S N 0.088 115.750 115.700 -0.063 0.000 2.474 59 S HA -0.024 4.444 4.470 -0.003 0.000 0.235 59 S C 1.594 176.066 174.600 -0.214 0.000 0.997 59 S CA 1.046 59.114 58.200 -0.219 0.000 0.949 59 S CB -0.712 62.144 63.200 -0.575 0.000 0.766 59 S HN 0.486 nan 8.310 nan 0.000 0.517 60 L N 0.306 121.442 121.223 -0.144 0.000 2.549 60 L HA 0.096 4.435 4.340 -0.003 0.000 0.229 60 L C 2.641 179.447 176.870 -0.106 0.000 1.158 60 L CA 0.600 55.359 54.840 -0.135 0.000 0.842 60 L CB -0.418 41.577 42.059 -0.106 0.000 0.952 60 L HN 0.281 nan 8.230 nan 0.000 0.452 61 R N -0.840 119.615 120.500 -0.075 0.000 2.300 61 R HA 0.150 4.489 4.340 -0.003 0.000 0.199 61 R C 0.432 176.731 176.300 -0.002 0.000 0.920 61 R CA 0.195 56.271 56.100 -0.040 0.000 1.046 61 R CB 0.492 30.777 30.300 -0.025 0.000 0.984 61 R HN 0.113 nan 8.270 nan 0.000 0.493 62 S N 0.885 116.579 115.700 -0.011 0.000 2.327 62 S HA 0.212 4.680 4.470 -0.003 0.000 0.203 62 S C -0.300 174.329 174.600 0.049 0.000 1.326 62 S CA -0.420 57.875 58.200 0.158 0.000 1.248 62 S CB 1.273 64.548 63.200 0.125 0.000 1.199 62 S HN -0.148 nan 8.310 nan 0.000 0.422 63 V N 4.951 124.748 119.914 -0.194 0.000 2.455 63 V HA 0.298 4.417 4.120 -0.003 0.000 0.273 63 V C -1.612 174.031 176.094 -0.751 0.000 1.045 63 V CA -1.699 60.359 62.300 -0.402 0.000 0.976 63 V CB 0.426 32.056 31.823 -0.321 0.000 0.993 63 V HN 0.391 nan 8.190 nan 0.000 0.475 64 P HA 0.333 nan 4.420 nan 0.000 0.274 64 P C -2.510 174.436 177.300 -0.589 0.000 1.246 64 P CA -1.149 61.372 63.100 -0.965 0.000 0.795 64 P CB 0.266 31.674 31.700 -0.487 0.000 1.006 65 P HA 0.376 nan 4.420 nan 0.000 0.282 65 P C -1.136 175.802 177.300 -0.603 0.000 1.287 65 P CA -0.222 62.644 63.100 -0.390 0.000 0.792 65 P CB 0.549 32.167 31.700 -0.137 0.000 1.163 66 F N -1.420 118.515 119.950 -0.025 0.000 2.518 66 F HA 0.317 4.843 4.527 -0.003 0.000 0.323 66 F C 0.473 176.269 175.800 -0.007 0.000 1.129 66 F CA -0.452 57.536 58.000 -0.020 0.000 0.920 66 F CB 1.792 40.786 39.000 -0.009 0.000 1.160 66 F HN -0.020 nan 8.300 nan 0.000 0.440 67 T N 2.535 117.175 114.554 0.144 0.000 2.770 67 T HA 0.499 4.848 4.350 -0.003 0.000 0.297 67 T C 0.569 175.325 174.700 0.092 0.000 0.997 67 T CA -0.700 61.453 62.100 0.089 0.000 0.949 67 T CB 1.034 69.926 68.868 0.039 0.000 0.941 67 T HN 0.831 nan 8.240 nan 0.000 0.457 68 G N 1.388 110.237 108.800 0.082 0.000 2.653 68 G HA2 0.344 4.302 3.960 -0.003 0.000 0.265 68 G HA3 0.344 4.302 3.960 -0.003 0.000 0.265 68 G C 1.097 176.022 174.900 0.042 0.000 1.237 68 G CA -0.592 44.545 45.100 0.061 0.000 0.946 68 G HN 0.663 nan 8.290 nan 0.000 0.522 69 L N -0.034 121.208 121.223 0.032 0.000 2.131 69 L HA -0.057 4.281 4.340 -0.003 0.000 0.210 69 L C 2.360 179.244 176.870 0.023 0.000 1.092 69 L CA 2.503 57.357 54.840 0.024 0.000 0.759 69 L CB -0.462 41.608 42.059 0.018 0.000 0.903 69 L HN 0.680 nan 8.230 nan 0.000 0.435 70 D N -1.305 119.111 120.400 0.027 0.000 2.378 70 D HA 0.037 4.675 4.640 -0.003 0.000 0.227 70 D C 1.669 177.984 176.300 0.026 0.000 1.012 70 D CA 0.842 54.858 54.000 0.026 0.000 0.905 70 D CB -0.339 40.479 40.800 0.029 0.000 0.895 70 D HN 0.436 nan 8.370 nan 0.000 0.532 71 G N -0.003 108.814 108.800 0.027 0.000 2.195 71 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.246 71 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.246 71 G C 0.181 175.098 174.900 0.029 0.000 0.984 71 G CA 0.169 45.284 45.100 0.025 0.000 0.633 71 G HN 0.483 nan 8.290 nan 0.000 0.525 72 K N 1.072 121.493 120.400 0.036 0.000 2.218 72 K HA 0.536 4.855 4.320 -0.003 0.000 0.276 72 K C -0.231 176.400 176.600 0.052 0.000 1.022 72 K CA 0.128 56.438 56.287 0.039 0.000 0.946 72 K CB 0.965 33.489 32.500 0.040 0.000 1.000 72 K HN 0.102 nan 8.250 nan 0.000 0.468 73 T N 3.145 117.729 114.554 0.049 0.000 2.797 73 T HA 0.373 4.721 4.350 -0.003 0.000 0.279 73 T C -0.239 174.508 174.700 0.078 0.000 0.991 73 T CA -0.782 61.357 62.100 0.064 0.000 0.979 73 T CB 0.984 69.873 68.868 0.036 0.000 0.943 73 T HN 0.402 nan 8.240 nan 0.000 0.444 74 R N 1.605 122.183 120.500 0.129 0.000 2.832 74 R HA 0.641 4.980 4.340 -0.003 0.000 0.271 74 R C 0.150 176.559 176.300 0.183 0.000 0.996 74 R CA -1.018 55.172 56.100 0.149 0.000 0.977 74 R CB 1.190 31.590 30.300 0.167 0.000 1.168 74 R HN 0.592 nan 8.270 nan 0.000 0.482 75 L N -0.001 121.320 121.223 0.163 0.000 4.496 75 L HA -0.283 4.055 4.340 -0.003 0.000 0.419 75 L C -0.105 176.791 176.870 0.043 0.000 1.139 75 L CA 0.505 55.419 54.840 0.123 0.000 0.975 75 L CB -1.232 40.975 42.059 0.247 0.000 2.099 75 L HN 0.712 nan 8.230 nan 0.000 0.818 76 Q N 0.111 119.932 119.800 0.035 0.000 2.332 76 Q HA 0.350 4.688 4.340 -0.003 0.000 0.263 76 Q C 1.372 177.371 176.000 -0.001 0.000 0.979 76 Q CA 1.023 56.831 55.803 0.007 0.000 0.885 76 Q CB 0.903 29.649 28.738 0.015 0.000 1.218 76 Q HN 0.339 nan 8.270 nan 0.000 0.405 77 G N 1.995 110.790 108.800 -0.009 0.000 2.203 77 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.263 77 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.263 77 G C -0.293 174.584 174.900 -0.039 0.000 1.012 77 G CA 0.254 45.348 45.100 -0.009 0.000 0.749 77 G HN 0.468 nan 8.290 nan 0.000 0.512 78 V N 1.719 121.593 119.914 -0.066 0.000 2.334 78 V HA 0.621 4.739 4.120 -0.003 0.000 0.281 78 V C 0.866 176.954 176.094 -0.009 0.000 1.016 78 V CA -0.060 62.119 62.300 -0.202 0.000 0.832 78 V CB 1.332 32.887 31.823 -0.446 0.000 0.999 78 V HN 0.670 nan 8.190 nan 0.000 0.439 79 T N 2.099 116.624 114.554 -0.048 0.000 2.909 79 T HA 0.726 5.074 4.350 -0.003 0.000 0.289 79 T C -0.714 174.001 174.700 0.024 0.000 1.005 79 T CA -0.256 61.894 62.100 0.083 0.000 1.084 79 T CB 0.982 69.885 68.868 0.059 0.000 0.975 79 T HN 0.167 nan 8.240 nan 0.000 0.509 80 F N 0.356 120.300 119.950 -0.010 0.000 2.579 80 F HA 0.787 5.312 4.527 -0.002 0.000 0.324 80 F C 0.308 176.102 175.800 -0.010 0.000 1.058 80 F CA -0.953 57.056 58.000 0.016 0.000 0.944 80 F CB 2.231 41.243 39.000 0.021 0.000 1.245 80 F HN 1.036 nan 8.300 nan 0.000 0.477 81 A N 1.032 123.929 122.820 0.129 0.000 2.549 81 A HA 0.575 4.894 4.320 -0.003 0.000 0.297 81 A C -2.071 175.462 177.584 -0.085 0.000 1.061 81 A CA -0.587 51.390 52.037 -0.100 0.000 0.690 81 A CB 1.693 20.439 19.000 -0.423 0.000 1.287 81 A HN 0.596 nan 8.150 nan 0.000 0.402 82 D N 1.915 122.236 120.400 -0.132 0.000 2.440 82 D HA 0.530 5.169 4.640 -0.003 0.000 0.239 82 D C 0.568 176.770 176.300 -0.163 0.000 1.084 82 D CA 0.225 54.190 54.000 -0.058 0.000 0.843 82 D CB 1.761 42.583 40.800 0.036 0.000 1.097 82 D HN 0.578 nan 8.370 nan 0.000 0.531 83 A N 2.897 125.630 122.820 -0.146 0.000 2.276 83 A HA 0.517 4.835 4.320 -0.003 0.000 0.212 83 A C 1.283 178.858 177.584 -0.014 0.000 1.230 83 A CA 0.706 52.674 52.037 -0.115 0.000 0.844 83 A CB -0.682 18.323 19.000 0.008 0.000 0.860 83 A HN 0.901 nan 8.150 nan 0.000 0.486 84 G N -0.341 108.457 108.800 -0.003 0.000 2.562 84 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.250 84 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.250 84 G C -0.850 174.082 174.900 0.053 0.000 1.269 84 G CA 0.086 45.203 45.100 0.027 0.000 0.919 84 G HN 0.408 nan 8.290 nan 0.000 0.574 85 D N -0.545 119.889 120.400 0.057 0.000 2.340 85 D HA 0.559 5.197 4.640 -0.003 0.000 0.240 85 D C 0.500 176.837 176.300 0.063 0.000 1.001 85 D CA -0.389 53.651 54.000 0.067 0.000 0.888 85 D CB 1.826 42.664 40.800 0.064 0.000 1.310 85 D HN 0.434 nan 8.370 nan 0.000 0.474 86 V N 1.686 121.638 119.914 0.064 0.000 2.740 86 V HA 0.048 4.166 4.120 -0.003 0.000 0.303 86 V C 0.765 176.885 176.094 0.043 0.000 1.054 86 V CA -0.108 62.221 62.300 0.047 0.000 1.106 86 V CB 0.416 32.256 31.823 0.028 0.000 0.957 86 V HN 0.370 nan 8.190 nan 0.000 0.486 87 I N 6.098 126.688 120.570 0.033 0.000 2.308 87 I HA 0.218 4.386 4.170 -0.003 0.000 0.293 87 I C -0.048 176.086 176.117 0.028 0.000 1.078 87 I CA 0.135 61.453 61.300 0.031 0.000 1.292 87 I CB 0.203 38.218 38.000 0.024 0.000 1.423 87 I HN 0.394 nan 8.210 nan 0.000 0.493 88 L N 8.670 129.918 121.223 0.042 0.000 2.357 88 L HA 0.518 4.857 4.340 -0.003 0.000 0.273 88 L C -1.715 175.179 176.870 0.040 0.000 1.080 88 L CA -1.595 53.278 54.840 0.056 0.000 0.803 88 L CB 0.751 42.878 42.059 0.113 0.000 1.174 88 L HN 0.432 nan 8.230 nan 0.000 0.443 89 P HA 0.268 nan 4.420 nan 0.000 0.284 89 P C -0.916 176.394 177.300 0.017 0.000 1.292 89 P CA -0.573 62.536 63.100 0.015 0.000 0.800 89 P CB 1.140 32.841 31.700 0.001 0.000 1.188 90 S N -0.525 115.174 115.700 -0.001 0.000 2.525 90 S HA 0.401 4.869 4.470 -0.003 0.000 0.278 90 S C 0.698 175.289 174.600 -0.016 0.000 1.234 90 S CA -0.465 57.725 58.200 -0.017 0.000 1.058 90 S CB -0.334 62.855 63.200 -0.019 0.000 0.983 90 S HN 0.511 nan 8.310 nan 0.000 0.495 91 L N 1.107 122.311 121.223 -0.032 0.000 6.780 91 L HA -0.289 4.049 4.340 -0.003 0.000 0.053 91 L C 0.125 177.000 176.870 0.008 0.000 1.778 91 L CA 0.623 55.452 54.840 -0.018 0.000 1.657 91 L CB -0.886 41.165 42.059 -0.013 0.000 2.738 91 L HN 0.640 nan 8.230 nan 0.000 1.065 92 E N -0.750 119.445 120.200 -0.007 0.000 2.183 92 E HA -0.215 4.134 4.350 -0.003 0.000 0.196 92 E C -1.619 174.918 176.600 -0.105 0.000 1.364 92 E CA 0.888 57.264 56.400 -0.041 0.000 0.700 92 E CB -1.301 28.376 29.700 -0.038 0.000 1.106 92 E HN 0.558 nan 8.360 nan 0.000 0.347 93 P HA -0.257 nan 4.420 nan 0.000 0.216 93 P C 1.585 178.322 177.300 -0.938 0.000 1.150 93 P CA 1.469 64.324 63.100 -0.409 0.000 0.843 93 P CB 0.219 31.751 31.700 -0.279 0.000 0.787 94 Q N -0.599 118.814 119.800 -0.645 0.000 2.050 94 Q HA -0.161 4.177 4.340 -0.003 0.000 0.202 94 Q C 2.266 178.048 176.000 -0.364 0.000 0.980 94 Q CA 1.129 56.597 55.803 -0.558 0.000 0.840 94 Q CB -0.579 28.003 28.738 -0.261 0.000 0.898 94 Q HN 0.083 nan 8.270 nan 0.000 0.424 95 L N 0.394 121.470 121.223 -0.246 0.000 2.056 95 L HA -0.048 4.290 4.340 -0.003 0.000 0.207 95 L C 2.148 178.918 176.870 -0.166 0.000 1.078 95 L CA 2.143 56.890 54.840 -0.156 0.000 0.749 95 L CB -0.883 41.118 42.059 -0.096 0.000 0.901 95 L HN 0.241 nan 8.230 nan 0.000 0.433 96 A N -1.049 121.644 122.820 -0.212 0.000 1.883 96 A HA -0.276 4.043 4.320 -0.003 0.000 0.217 96 A C 2.150 179.606 177.584 -0.213 0.000 1.186 96 A CA 2.000 53.928 52.037 -0.182 0.000 0.624 96 A CB -1.201 17.705 19.000 -0.157 0.000 0.822 96 A HN 0.732 nan 8.150 nan 0.000 0.444 97 H N -0.529 118.321 119.070 -0.366 0.000 2.319 97 H HA -0.144 4.410 4.556 -0.003 0.000 0.299 97 H C 1.682 176.810 175.328 -0.334 0.000 1.092 97 H CA 0.958 56.750 56.048 -0.427 0.000 1.302 97 H CB -0.040 29.411 29.762 -0.519 0.000 1.373 97 H HN 0.433 nan 8.280 nan 0.000 0.497 98 D N 0.372 120.692 120.400 -0.134 0.000 2.144 98 D HA -0.106 4.532 4.640 -0.003 0.000 0.199 98 D C 2.179 178.412 176.300 -0.112 0.000 0.984 98 D CA 0.912 54.835 54.000 -0.128 0.000 0.834 98 D CB -0.179 40.559 40.800 -0.103 0.000 0.955 98 D HN 0.337 nan 8.370 nan 0.000 0.465 99 R N 0.023 120.463 120.500 -0.100 0.000 2.092 99 R HA 0.037 4.375 4.340 -0.003 0.000 0.231 99 R C 2.512 178.764 176.300 -0.081 0.000 1.119 99 R CA 0.493 56.550 56.100 -0.072 0.000 0.970 99 R CB -0.160 30.108 30.300 -0.052 0.000 0.864 99 R HN 0.244 nan 8.270 nan 0.000 0.440 100 I N 0.104 120.603 120.570 -0.120 0.000 2.179 100 I HA -0.262 3.907 4.170 -0.003 0.000 0.242 100 I C 2.109 178.127 176.117 -0.166 0.000 1.088 100 I CA 1.413 62.627 61.300 -0.144 0.000 1.357 100 I CB -0.434 37.440 38.000 -0.209 0.000 1.051 100 I HN 0.150 nan 8.210 nan 0.000 0.409 101 T N -0.136 114.301 114.554 -0.195 0.000 2.684 101 T HA -0.241 4.107 4.350 -0.003 0.000 0.267 101 T C 1.793 176.419 174.700 -0.123 0.000 1.036 101 T CA 1.794 63.780 62.100 -0.190 0.000 1.148 101 T CB -0.241 68.499 68.868 -0.213 0.000 0.863 101 T HN 0.280 nan 8.240 nan 0.000 0.436 102 E N 1.515 121.658 120.200 -0.095 0.000 2.058 102 E HA -0.066 4.282 4.350 -0.003 0.000 0.194 102 E C 2.221 178.805 176.600 -0.026 0.000 0.997 102 E CA 1.552 57.917 56.400 -0.058 0.000 0.801 102 E CB -0.646 29.027 29.700 -0.046 0.000 0.746 102 E HN 0.430 nan 8.360 nan 0.000 0.450 103 A N 0.740 123.554 122.820 -0.011 0.000 1.902 103 A HA -0.023 4.295 4.320 -0.003 0.000 0.217 103 A C 2.458 180.092 177.584 0.084 0.000 1.181 103 A CA 2.155 54.219 52.037 0.045 0.000 0.623 103 A CB -1.059 17.973 19.000 0.054 0.000 0.818 103 A HN 0.393 nan 8.150 nan 0.000 0.443 104 A N -0.266 122.575 122.820 0.035 0.000 1.902 104 A HA -0.177 4.142 4.320 -0.003 0.000 0.217 104 A C 2.263 179.884 177.584 0.062 0.000 1.181 104 A CA 1.491 53.587 52.037 0.098 0.000 0.623 104 A CB -0.488 18.417 19.000 -0.159 0.000 0.818 104 A HN 0.528 nan 8.150 nan 0.000 0.443 105 R N -0.576 119.901 120.500 -0.038 0.000 2.073 105 R HA -0.180 4.158 4.340 -0.003 0.000 0.234 105 R C 2.478 178.751 176.300 -0.046 0.000 1.134 105 R CA 1.877 57.927 56.100 -0.084 0.000 0.952 105 R CB -0.468 29.780 30.300 -0.087 0.000 0.850 105 R HN 0.729 nan 8.270 nan 0.000 0.433 106 Q N 0.020 119.818 119.800 -0.003 0.000 2.050 106 Q HA -0.121 4.217 4.340 -0.003 0.000 0.202 106 Q C 2.253 178.268 176.000 0.025 0.000 0.980 106 Q CA 1.516 57.321 55.803 0.002 0.000 0.840 106 Q CB -0.130 28.633 28.738 0.042 0.000 0.898 106 Q HN 0.140 nan 8.270 nan 0.000 0.424 107 V N 0.874 120.873 119.914 0.143 0.000 2.358 107 V HA -0.230 3.888 4.120 -0.003 0.000 0.246 107 V C 2.319 178.484 176.094 0.119 0.000 1.047 107 V CA 1.543 63.991 62.300 0.247 0.000 1.035 107 V CB -0.532 31.495 31.823 0.341 0.000 0.658 107 V HN 0.308 nan 8.190 nan 0.000 0.452 108 R N 0.315 120.861 120.500 0.078 0.000 2.127 108 R HA -0.127 4.211 4.340 -0.003 0.000 0.238 108 R C 2.132 178.390 176.300 -0.069 0.000 1.134 108 R CA 1.512 57.608 56.100 -0.007 0.000 0.975 108 R CB -0.721 29.486 30.300 -0.153 0.000 0.865 108 R HN 0.577 nan 8.270 nan 0.000 0.447 109 G N -0.550 108.189 108.800 -0.103 0.000 2.920 109 G HA2 -0.107 3.852 3.960 -0.003 0.000 0.208 109 G HA3 -0.107 3.852 3.960 -0.003 0.000 0.208 109 G C 1.159 175.930 174.900 -0.214 0.000 1.159 109 G CA -0.160 44.857 45.100 -0.138 0.000 0.784 109 G HN 0.273 nan 8.290 nan 0.000 0.535 110 R N -1.010 119.316 120.500 -0.290 0.000 2.531 110 R HA 0.265 4.604 4.340 -0.003 0.000 0.316 110 R C 0.232 176.345 176.300 -0.312 0.000 0.955 110 R CA 0.067 55.843 56.100 -0.540 0.000 1.120 110 R CB 0.412 29.905 30.300 -1.346 0.000 1.361 110 R HN 0.438 nan 8.270 nan 0.000 0.534 111 C N -2.723 116.531 119.300 -0.075 0.000 3.285 111 C HA 0.541 4.999 4.460 -0.003 0.000 0.320 111 C C 1.120 176.139 174.990 0.048 0.000 1.411 111 C CA -1.023 58.033 59.018 0.063 0.000 1.429 111 C CB 2.291 30.138 27.740 0.177 0.000 1.812 111 C HN 0.280 nan 8.230 nan 0.000 0.454 112 R N 0.034 120.585 120.500 0.086 0.000 2.087 112 R HA 0.408 4.746 4.340 -0.003 0.000 0.216 112 R C -0.242 176.101 176.300 0.072 0.000 1.114 112 R CA 1.099 57.247 56.100 0.081 0.000 1.002 112 R CB 0.128 30.508 30.300 0.134 0.000 0.903 112 R HN 0.705 nan 8.270 nan 0.000 0.445 113 V N 3.755 123.730 119.914 0.102 0.000 2.380 113 V HA 0.386 4.505 4.120 -0.003 0.000 0.286 113 V C -2.507 173.595 176.094 0.014 0.000 1.015 113 V CA -1.890 60.450 62.300 0.067 0.000 0.834 113 V CB 1.653 33.523 31.823 0.078 0.000 1.009 113 V HN 0.217 nan 8.190 nan 0.000 0.428 114 P HA 0.384 nan 4.420 nan 0.000 0.284 114 P C -0.924 176.073 177.300 -0.504 0.000 1.253 114 P CA -0.315 62.626 63.100 -0.267 0.000 0.800 114 P CB 2.252 33.781 31.700 -0.285 0.000 0.961 115 V N 4.568 124.168 119.914 -0.523 0.000 2.378 115 V HA 0.353 4.471 4.120 -0.003 0.000 0.288 115 V C -0.176 175.619 176.094 -0.499 0.000 1.016 115 V CA -0.379 61.655 62.300 -0.443 0.000 0.840 115 V CB 0.527 32.178 31.823 -0.286 0.000 0.994 115 V HN 0.375 nan 8.190 nan 0.000 0.431 116 F N 5.243 125.192 119.950 -0.001 0.000 2.427 116 F HA 0.586 5.111 4.527 -0.003 0.000 0.346 116 F C 0.094 175.883 175.800 -0.018 0.000 1.120 116 F CA -0.753 57.259 58.000 0.021 0.000 1.033 116 F CB 1.332 40.397 39.000 0.109 0.000 1.126 116 F HN 0.197 nan 8.300 nan 0.000 0.462 117 L N 4.059 125.363 121.223 0.136 0.000 2.262 117 L HA 0.541 4.879 4.340 -0.003 0.000 0.288 117 L C 0.644 177.576 176.870 0.104 0.000 1.035 117 L CA -0.583 54.298 54.840 0.069 0.000 0.820 117 L CB 0.854 42.914 42.059 0.002 0.000 1.204 117 L HN 0.766 nan 8.230 nan 0.000 0.424 118 G N 1.459 110.319 108.800 0.099 0.000 2.588 118 G HA2 0.632 4.590 3.960 -0.003 0.000 0.281 118 G HA3 0.632 4.590 3.960 -0.003 0.000 0.281 118 G C 0.085 175.036 174.900 0.086 0.000 1.236 118 G CA 0.031 45.188 45.100 0.095 0.000 0.969 118 G HN 0.926 nan 8.290 nan 0.000 0.504 119 G N -0.612 108.238 108.800 0.084 0.000 2.719 119 G HA2 0.289 4.248 3.960 -0.003 0.000 0.686 119 G HA3 0.289 4.248 3.960 -0.003 0.000 0.686 119 G C -0.400 174.574 174.900 0.122 0.000 1.201 119 G CA 0.155 45.328 45.100 0.121 0.000 0.768 119 G HN 1.246 nan 8.290 nan 0.000 0.629 120 D N -0.672 119.834 120.400 0.176 0.000 2.377 120 D HA 0.326 4.964 4.640 -0.003 0.000 0.245 120 D C 1.202 177.621 176.300 0.199 0.000 1.196 120 D CA -0.137 53.966 54.000 0.172 0.000 0.962 120 D CB 0.437 41.349 40.800 0.186 0.000 1.127 120 D HN 0.631 nan 8.370 nan 0.000 0.471 121 H N -1.220 117.920 119.070 0.117 0.000 2.518 121 H HA -0.123 4.432 4.556 -0.003 0.000 0.289 121 H C 1.741 177.076 175.328 0.012 0.000 1.051 121 H CA 0.960 57.057 56.048 0.081 0.000 1.280 121 H CB 0.331 30.155 29.762 0.102 0.000 1.380 121 H HN 0.473 nan 8.280 nan 0.000 0.566 122 S N -0.032 115.789 115.700 0.201 0.000 2.442 122 S HA -0.140 4.328 4.470 -0.003 0.000 0.236 122 S C 2.252 176.841 174.600 -0.018 0.000 1.007 122 S CA 0.941 59.201 58.200 0.100 0.000 0.965 122 S CB -0.782 62.546 63.200 0.213 0.000 0.773 122 S HN 0.391 nan 8.310 nan 0.000 0.504 123 V N -0.273 119.638 119.914 -0.006 0.000 2.759 123 V HA -0.033 4.086 4.120 -0.003 0.000 0.256 123 V C 2.156 178.177 176.094 -0.121 0.000 1.080 123 V CA 1.814 64.042 62.300 -0.119 0.000 1.101 123 V CB -1.451 30.343 31.823 -0.049 0.000 0.698 123 V HN 0.464 nan 8.190 nan 0.000 0.477 124 S N -0.194 115.489 115.700 -0.027 0.000 2.419 124 S HA -0.130 4.339 4.470 -0.003 0.000 0.233 124 S C 1.632 176.123 174.600 -0.182 0.000 1.016 124 S CA 1.820 59.987 58.200 -0.055 0.000 0.974 124 S CB -0.576 62.614 63.200 -0.017 0.000 0.786 124 S HN 0.874 nan 8.310 nan 0.000 0.492 125 Y N 3.936 124.033 120.300 -0.340 0.000 2.092 125 Y HA -0.025 4.524 4.550 -0.003 0.000 0.282 125 Y C -1.034 174.679 175.900 -0.311 0.000 1.126 125 Y CA 0.854 58.752 58.100 -0.337 0.000 1.111 125 Y CB -1.597 36.654 38.460 -0.349 0.000 0.987 125 Y HN 0.158 nan 8.280 nan 0.000 0.489 126 P HA -0.152 nan 4.420 nan 0.000 0.222 126 P C 1.790 178.824 177.300 -0.443 0.000 1.147 126 P CA 1.173 63.819 63.100 -0.756 0.000 0.790 126 P CB 0.022 31.343 31.700 -0.633 0.000 0.780 127 L N -0.464 120.537 121.223 -0.370 0.000 2.044 127 L HA -0.040 4.298 4.340 -0.003 0.000 0.205 127 L C 2.706 179.495 176.870 -0.134 0.000 1.075 127 L CA 1.498 56.130 54.840 -0.347 0.000 0.747 127 L CB -1.710 40.118 42.059 -0.384 0.000 0.903 127 L HN -0.109 nan 8.230 nan 0.000 0.435 128 L N -1.130 119.961 121.223 -0.220 0.000 2.191 128 L HA -0.190 4.148 4.340 -0.003 0.000 0.212 128 L C 2.545 179.436 176.870 0.034 0.000 1.103 128 L CA 0.759 55.490 54.840 -0.182 0.000 0.769 128 L CB -0.374 41.525 42.059 -0.267 0.000 0.908 128 L HN 0.243 nan 8.230 nan 0.000 0.438 129 R N -0.105 120.339 120.500 -0.093 0.000 2.193 129 R HA -0.099 4.240 4.340 -0.003 0.000 0.229 129 R C 1.995 178.272 176.300 -0.038 0.000 1.110 129 R CA 1.036 57.083 56.100 -0.088 0.000 0.988 129 R CB -0.279 29.879 30.300 -0.237 0.000 0.871 129 R HN 0.305 nan 8.270 nan 0.000 0.458 130 A N -0.215 122.596 122.820 -0.015 0.000 2.238 130 A HA 0.030 4.348 4.320 -0.003 0.000 0.208 130 A C 0.558 177.969 177.584 -0.288 0.000 1.177 130 A CA 0.405 52.353 52.037 -0.147 0.000 0.804 130 A CB 0.005 18.875 19.000 -0.216 0.000 0.823 130 A HN 0.174 nan 8.150 nan 0.000 0.482 131 F N -1.342 118.591 119.950 -0.028 0.000 2.791 131 F HA 0.398 4.923 4.527 -0.003 0.000 0.308 131 F C 1.812 177.613 175.800 0.001 0.000 1.138 131 F CA -0.091 57.914 58.000 0.009 0.000 1.294 131 F CB 0.012 39.023 39.000 0.017 0.000 0.975 131 F HN 0.193 nan 8.300 nan 0.000 0.512 132 A N 0.168 123.048 122.820 0.100 0.000 2.070 132 A HA -0.187 4.132 4.320 -0.003 0.000 0.220 132 A C 1.793 179.415 177.584 0.062 0.000 1.159 132 A CA 1.929 54.009 52.037 0.071 0.000 0.656 132 A CB -0.534 18.486 19.000 0.033 0.000 0.800 132 A HN 0.408 nan 8.150 nan 0.000 0.453 133 D N -0.820 119.608 120.400 0.048 0.000 2.325 133 D HA 0.123 4.762 4.640 -0.003 0.000 0.225 133 D C -0.129 176.208 176.300 0.061 0.000 1.096 133 D CA -0.073 53.950 54.000 0.038 0.000 0.844 133 D CB -0.458 40.346 40.800 0.007 0.000 0.925 133 D HN 0.085 nan 8.370 nan 0.000 0.513 134 V N 3.251 123.228 119.914 0.105 0.000 2.353 134 V HA 0.260 4.378 4.120 -0.003 0.000 0.264 134 V C -1.978 174.177 176.094 0.101 0.000 1.049 134 V CA -1.538 60.835 62.300 0.122 0.000 0.896 134 V CB 0.908 32.853 31.823 0.203 0.000 1.025 134 V HN 0.113 nan 8.190 nan 0.000 0.475 135 P HA 0.055 nan 4.420 nan 0.000 0.268 135 P C -0.106 177.249 177.300 0.092 0.000 1.205 135 P CA 0.190 63.332 63.100 0.071 0.000 0.771 135 P CB 0.494 32.224 31.700 0.050 0.000 0.858 136 D N -0.574 119.889 120.400 0.104 0.000 2.704 136 D HA -0.194 4.444 4.640 -0.003 0.000 0.232 136 D C 0.286 176.741 176.300 0.258 0.000 1.183 136 D CA 0.674 54.770 54.000 0.160 0.000 0.647 136 D CB -0.862 40.033 40.800 0.158 0.000 1.013 136 D HN 0.308 nan 8.370 nan 0.000 0.415 137 L N 1.518 122.852 121.223 0.185 0.000 2.455 137 L HA 0.100 4.438 4.340 -0.003 0.000 0.272 137 L C 0.289 177.294 176.870 0.224 0.000 1.174 137 L CA 0.515 55.467 54.840 0.186 0.000 0.869 137 L CB 0.487 42.616 42.059 0.118 0.000 1.130 137 L HN 0.109 nan 8.230 nan 0.000 0.474 138 H N 3.799 122.875 119.070 0.011 0.000 2.569 138 H HA 0.567 5.122 4.556 -0.003 0.000 0.357 138 H C -1.077 174.238 175.328 -0.021 0.000 1.153 138 H CA -1.144 54.909 56.048 0.010 0.000 1.193 138 H CB 2.094 31.870 29.762 0.024 0.000 1.602 138 H HN 0.402 nan 8.280 nan 0.000 0.523 139 V N 3.464 123.401 119.914 0.039 0.000 2.495 139 V HA 0.158 4.277 4.120 -0.003 0.000 0.298 139 V C -0.251 175.831 176.094 -0.020 0.000 1.031 139 V CA -0.720 61.597 62.300 0.028 0.000 0.871 139 V CB 1.965 33.774 31.823 -0.024 0.000 0.988 139 V HN 0.433 nan 8.190 nan 0.000 0.432 140 V N 5.444 125.398 119.914 0.067 0.000 2.357 140 V HA 0.441 4.559 4.120 -0.003 0.000 0.284 140 V C -0.089 176.093 176.094 0.147 0.000 1.018 140 V CA -0.374 61.993 62.300 0.112 0.000 0.841 140 V CB 1.419 33.400 31.823 0.263 0.000 0.991 140 V HN 0.943 nan 8.190 nan 0.000 0.437 141 Q N 5.673 125.478 119.800 0.009 0.000 2.331 141 Q HA 0.613 4.952 4.340 -0.003 0.000 0.267 141 Q C -1.733 174.276 176.000 0.015 0.000 1.006 141 Q CA -0.705 55.112 55.803 0.022 0.000 0.818 141 Q CB 1.837 30.467 28.738 -0.179 0.000 1.276 141 Q HN 0.696 nan 8.270 nan 0.000 0.450 142 L N 3.756 125.002 121.223 0.038 0.000 2.282 142 L HA 0.603 4.942 4.340 -0.003 0.000 0.288 142 L C -0.518 176.367 176.870 0.025 0.000 1.033 142 L CA -0.426 54.382 54.840 -0.054 0.000 0.807 142 L CB 1.280 43.238 42.059 -0.169 0.000 1.209 142 L HN 0.741 nan 8.230 nan 0.000 0.423 143 D N 1.136 121.542 120.400 0.010 0.000 2.720 143 D HA 0.253 4.892 4.640 -0.003 0.000 0.239 143 D C -0.165 176.153 176.300 0.030 0.000 1.218 143 D CA -0.293 53.770 54.000 0.106 0.000 0.748 143 D CB 2.025 42.968 40.800 0.238 0.000 1.387 143 D HN 0.450 nan 8.370 nan 0.000 0.438 144 A N 1.633 124.443 122.820 -0.017 0.000 2.132 144 A HA 0.146 4.465 4.320 -0.003 0.000 0.213 144 A C 0.250 177.605 177.584 -0.382 0.000 1.154 144 A CA 0.999 52.897 52.037 -0.232 0.000 0.753 144 A CB -0.235 18.541 19.000 -0.375 0.000 0.826 144 A HN 0.536 nan 8.150 nan 0.000 0.469 145 H N -2.642 116.503 119.070 0.126 0.000 2.621 145 H HA 0.490 5.044 4.556 -0.003 0.000 0.360 145 H C 0.513 175.951 175.328 0.184 0.000 1.163 145 H CA -0.775 55.345 56.048 0.120 0.000 1.194 145 H CB 1.472 31.276 29.762 0.071 0.000 1.649 145 H HN 0.027 nan 8.280 nan 0.000 0.532 146 L N 0.641 122.069 121.223 0.343 0.000 2.095 146 L HA -0.001 4.338 4.340 -0.003 0.000 0.204 146 L C 0.054 177.101 176.870 0.296 0.000 1.080 146 L CA 1.276 56.281 54.840 0.275 0.000 0.759 146 L CB -0.315 41.924 42.059 0.300 0.000 0.914 146 L HN 0.754 nan 8.230 nan 0.000 0.439 147 D N -0.978 119.593 120.400 0.286 0.000 2.699 147 D HA -0.296 4.342 4.640 -0.003 0.000 0.239 147 D C 0.040 176.543 176.300 0.339 0.000 1.136 147 D CA 0.858 55.004 54.000 0.243 0.000 0.668 147 D CB -1.579 39.330 40.800 0.182 0.000 1.060 147 D HN 0.361 nan 8.370 nan 0.000 0.429 148 F N 0.275 120.302 119.950 0.128 0.000 2.805 148 F HA 0.146 4.671 4.527 -0.003 0.000 0.317 148 F C 0.637 176.463 175.800 0.043 0.000 1.146 148 F CA -0.049 58.015 58.000 0.106 0.000 1.265 148 F CB 0.753 39.821 39.000 0.112 0.000 0.992 148 F HN -0.288 nan 8.300 nan 0.000 0.511 149 T N 0.517 115.079 114.554 0.014 0.000 2.913 149 T HA 0.005 4.354 4.350 -0.003 0.000 0.297 149 T C 0.901 175.503 174.700 -0.163 0.000 1.029 149 T CA 0.059 62.132 62.100 -0.045 0.000 1.104 149 T CB 1.268 70.126 68.868 -0.017 0.000 0.964 149 T HN 0.231 nan 8.240 nan 0.000 0.532 150 D N 1.529 121.838 120.400 -0.152 0.000 2.165 150 D HA 0.009 4.647 4.640 -0.003 0.000 0.213 150 D C 0.404 176.588 176.300 -0.194 0.000 0.983 150 D CA 1.064 54.946 54.000 -0.197 0.000 0.881 150 D CB 0.313 41.020 40.800 -0.155 0.000 1.028 150 D HN 0.500 nan 8.370 nan 0.000 0.457 151 T N -0.027 114.440 114.554 -0.145 0.000 2.876 151 T HA 0.542 4.890 4.350 -0.003 0.000 0.289 151 T C -0.645 173.997 174.700 -0.096 0.000 1.014 151 T CA -0.722 61.292 62.100 -0.144 0.000 0.986 151 T CB 2.519 71.305 68.868 -0.137 0.000 1.021 151 T HN -0.032 nan 8.240 nan 0.000 0.458 152 R N 2.066 122.514 120.500 -0.087 0.000 2.564 152 R HA 0.325 4.663 4.340 -0.003 0.000 0.284 152 R C -0.682 175.590 176.300 -0.045 0.000 1.031 152 R CA -0.508 55.559 56.100 -0.055 0.000 0.904 152 R CB 0.703 30.978 30.300 -0.042 0.000 1.199 152 R HN 0.874 nan 8.270 nan 0.000 0.443 153 N N 3.303 121.982 118.700 -0.036 0.000 2.714 153 N HA -0.223 4.516 4.740 -0.003 0.000 0.252 153 N C -1.047 174.446 175.510 -0.029 0.000 1.014 153 N CA 1.351 54.385 53.050 -0.025 0.000 0.735 153 N CB -0.666 37.814 38.487 -0.012 0.000 0.924 153 N HN 0.837 nan 8.380 nan 0.000 0.540 154 D N -2.500 117.873 120.400 -0.045 0.000 2.945 154 D HA -0.198 4.440 4.640 -0.003 0.000 0.225 154 D C -0.206 176.049 176.300 -0.075 0.000 1.158 154 D CA 1.841 55.808 54.000 -0.055 0.000 0.805 154 D CB -1.014 39.766 40.800 -0.034 0.000 1.098 154 D HN 0.555 nan 8.370 nan 0.000 0.426 155 T N -1.211 113.282 114.554 -0.100 0.000 2.900 155 T HA 0.303 4.652 4.350 -0.003 0.000 0.303 155 T C 0.463 175.000 174.700 -0.272 0.000 1.142 155 T CA -0.607 61.398 62.100 -0.159 0.000 1.007 155 T CB 1.801 70.646 68.868 -0.039 0.000 1.156 155 T HN -0.217 nan 8.240 nan 0.000 0.490 156 K N 1.852 121.912 120.400 -0.567 0.000 2.367 156 K HA 0.132 4.450 4.320 -0.003 0.000 0.194 156 K C 0.373 176.646 176.600 -0.544 0.000 1.027 156 K CA 0.284 56.145 56.287 -0.709 0.000 1.075 156 K CB 0.361 32.179 32.500 -1.137 0.000 0.845 156 K HN 0.701 nan 8.250 nan 0.000 0.529 157 W N 2.384 123.698 121.300 0.024 0.000 3.067 157 W HA 0.107 4.765 4.660 -0.003 0.000 0.417 157 W C 0.821 177.397 176.519 0.095 0.000 1.029 157 W CA -0.783 56.616 57.345 0.090 0.000 1.992 157 W CB -0.001 29.607 29.460 0.247 0.000 1.122 157 W HN -0.144 nan 8.180 nan 0.000 0.681 158 S N 1.338 117.149 115.700 0.185 0.000 2.626 158 S HA -0.044 4.424 4.470 -0.003 0.000 0.257 158 S C 1.356 176.032 174.600 0.127 0.000 1.288 158 S CA 0.012 58.301 58.200 0.148 0.000 0.980 158 S CB 0.531 63.767 63.200 0.061 0.000 0.975 158 S HN 0.342 nan 8.310 nan 0.000 0.577 159 N N 0.087 118.857 118.700 0.117 0.000 2.521 159 N HA -0.006 4.732 4.740 -0.003 0.000 0.188 159 N C 0.747 176.278 175.510 0.034 0.000 1.146 159 N CA 0.464 53.577 53.050 0.105 0.000 0.893 159 N CB -0.596 37.982 38.487 0.152 0.000 0.975 159 N HN 0.429 nan 8.380 nan 0.000 0.451 160 S N -0.788 114.921 115.700 0.014 0.000 2.575 160 S HA 0.170 4.638 4.470 -0.003 0.000 0.215 160 S C 0.783 175.370 174.600 -0.023 0.000 0.966 160 S CA -0.248 57.950 58.200 -0.003 0.000 0.911 160 S CB 0.180 63.373 63.200 -0.013 0.000 0.780 160 S HN 0.359 nan 8.310 nan 0.000 0.514 161 S N 1.393 117.055 115.700 -0.065 0.000 2.701 161 S HA 0.159 4.628 4.470 -0.003 0.000 0.242 161 S C -1.437 173.032 174.600 -0.219 0.000 1.025 161 S CA -0.477 57.639 58.200 -0.140 0.000 1.016 161 S CB 0.203 63.301 63.200 -0.170 0.000 0.977 161 S HN 0.388 nan 8.310 nan 0.000 0.546 162 P HA -0.140 nan 4.420 nan 0.000 0.216 162 P C 0.904 177.940 177.300 -0.439 0.000 1.153 162 P CA 1.391 64.260 63.100 -0.386 0.000 0.858 162 P CB -0.231 31.151 31.700 -0.530 0.000 0.789 163 F N -0.472 119.445 119.950 -0.055 0.000 2.367 163 F HA 0.027 4.552 4.527 -0.003 0.000 0.298 163 F C 2.861 178.625 175.800 -0.060 0.000 1.094 163 F CA 0.348 58.380 58.000 0.054 0.000 1.409 163 F CB -0.630 38.503 39.000 0.221 0.000 1.064 163 F HN -0.173 nan 8.300 nan 0.000 0.528 164 R N 0.937 121.256 120.500 -0.302 0.000 2.062 164 R HA -0.021 4.318 4.340 -0.003 0.000 0.229 164 R C 2.231 178.265 176.300 -0.443 0.000 1.128 164 R CA 1.261 56.874 56.100 -0.811 0.000 0.960 164 R CB -0.326 29.483 30.300 -0.818 0.000 0.855 164 R HN -0.090 nan 8.270 nan 0.000 0.432 165 R N 0.195 120.424 120.500 -0.452 0.000 2.096 165 R HA 0.020 4.359 4.340 -0.003 0.000 0.235 165 R C 2.072 178.114 176.300 -0.430 0.000 1.127 165 R CA 1.434 57.157 56.100 -0.628 0.000 0.968 165 R CB -0.905 28.666 30.300 -1.214 0.000 0.861 165 R HN 0.356 nan 8.270 nan 0.000 0.440 166 A N 0.386 123.109 122.820 -0.162 0.000 1.873 166 A HA -0.152 4.166 4.320 -0.003 0.000 0.215 166 A C 2.595 180.251 177.584 0.118 0.000 1.186 166 A CA 1.463 53.588 52.037 0.147 0.000 0.616 166 A CB -0.894 18.202 19.000 0.159 0.000 0.823 166 A HN 0.386 nan 8.150 nan 0.000 0.442 167 C N 0.427 119.799 119.300 0.119 0.000 2.422 167 C HA -0.094 4.365 4.460 -0.003 0.000 0.279 167 C C 2.579 177.618 174.990 0.082 0.000 1.305 167 C CA 1.191 60.303 59.018 0.157 0.000 1.757 167 C CB -1.294 26.633 27.740 0.311 0.000 1.962 167 C HN 0.820 nan 8.230 nan 0.000 0.499 168 E N 1.040 121.245 120.200 0.008 0.000 2.358 168 E HA 0.063 4.412 4.350 -0.003 0.000 0.195 168 E C 1.769 178.392 176.600 0.040 0.000 1.010 168 E CA 1.103 57.503 56.400 0.000 0.000 0.856 168 E CB -0.150 29.513 29.700 -0.061 0.000 0.795 168 E HN 0.599 nan 8.360 nan 0.000 0.504 169 A N 1.086 123.954 122.820 0.081 0.000 2.252 169 A HA 0.282 4.600 4.320 -0.003 0.000 0.213 169 A C 0.883 178.527 177.584 0.099 0.000 1.188 169 A CA -0.123 51.987 52.037 0.121 0.000 0.863 169 A CB 0.293 19.438 19.000 0.242 0.000 0.893 169 A HN 0.144 nan 8.150 nan 0.000 0.495 170 L N 0.897 122.177 121.223 0.096 0.000 2.417 170 L HA 0.311 4.649 4.340 -0.003 0.000 0.259 170 L C -1.848 175.069 176.870 0.079 0.000 1.023 170 L CA -1.597 53.293 54.840 0.084 0.000 0.901 170 L CB 2.073 44.186 42.059 0.090 0.000 1.227 170 L HN 0.046 nan 8.230 nan 0.000 0.454 171 P HA -0.159 nan 4.420 nan 0.000 0.225 171 P C 0.676 178.014 177.300 0.063 0.000 1.148 171 P CA 1.151 64.287 63.100 0.060 0.000 0.779 171 P CB 0.116 31.845 31.700 0.047 0.000 0.780 172 N N 0.091 118.830 118.700 0.066 0.000 2.494 172 N HA -0.067 4.672 4.740 -0.003 0.000 0.182 172 N C 0.798 176.354 175.510 0.076 0.000 1.076 172 N CA 0.065 53.157 53.050 0.071 0.000 0.908 172 N CB -0.739 37.792 38.487 0.074 0.000 0.967 172 N HN 0.244 nan 8.380 nan 0.000 0.449 173 L N 2.682 123.951 121.223 0.076 0.000 2.401 173 L HA 0.101 4.440 4.340 -0.003 0.000 0.283 173 L C 1.276 178.181 176.870 0.059 0.000 1.151 173 L CA -0.399 54.480 54.840 0.065 0.000 0.942 173 L CB 0.658 42.765 42.059 0.080 0.000 1.283 173 L HN -0.010 nan 8.230 nan 0.000 0.442 174 V N 1.007 120.933 119.914 0.019 0.000 3.235 174 V HA 0.159 4.278 4.120 -0.003 0.000 0.259 174 V C 0.637 176.725 176.094 -0.011 0.000 1.133 174 V CA 0.321 62.627 62.300 0.012 0.000 1.128 174 V CB -0.584 31.242 31.823 0.006 0.000 0.757 174 V HN 0.773 nan 8.190 nan 0.000 0.469 175 H N -0.677 118.192 119.070 -0.334 0.000 3.079 175 H HA 0.624 5.178 4.556 -0.003 0.000 0.356 175 H C -1.996 173.018 175.328 -0.522 0.000 1.221 175 H CA -0.715 55.074 56.048 -0.432 0.000 1.185 175 H CB 2.452 31.823 29.762 -0.651 0.000 1.882 175 H HN 0.233 nan 8.280 nan 0.000 0.543 176 I N 2.960 122.700 120.570 -1.383 0.000 2.582 176 I HA 0.197 4.365 4.170 -0.003 0.000 0.292 176 I C -0.464 175.113 176.117 -0.900 0.000 1.066 176 I CA -0.559 60.129 61.300 -1.020 0.000 1.053 176 I CB 2.422 39.741 38.000 -1.134 0.000 1.241 176 I HN 0.450 nan 8.210 nan 0.000 0.421 177 T N 3.358 117.659 114.554 -0.421 0.000 2.815 177 T HA 0.374 4.722 4.350 -0.003 0.000 0.289 177 T C -0.312 174.279 174.700 -0.181 0.000 1.000 177 T CA -0.444 61.536 62.100 -0.200 0.000 0.958 177 T CB 1.240 70.119 68.868 0.018 0.000 0.944 177 T HN 0.463 nan 8.240 nan 0.000 0.442 178 T N 3.253 117.699 114.554 -0.179 0.000 2.771 178 T HA 0.575 4.923 4.350 -0.003 0.000 0.281 178 T C -0.188 174.464 174.700 -0.079 0.000 0.982 178 T CA -0.565 61.453 62.100 -0.138 0.000 0.978 178 T CB 1.042 69.821 68.868 -0.148 0.000 0.930 178 T HN 0.332 nan 8.240 nan 0.000 0.447 179 V N 2.118 121.995 119.914 -0.063 0.000 2.540 179 V HA 0.793 4.911 4.120 -0.003 0.000 0.302 179 V C 0.992 177.042 176.094 -0.075 0.000 1.035 179 V CA -0.293 61.968 62.300 -0.064 0.000 0.873 179 V CB 1.175 32.958 31.823 -0.067 0.000 0.992 179 V HN 1.162 nan 8.190 nan 0.000 0.428 180 G N 3.783 112.544 108.800 -0.064 0.000 2.192 180 G HA2 -0.153 3.806 3.960 -0.003 0.000 0.193 180 G HA3 -0.153 3.806 3.960 -0.003 0.000 0.193 180 G C 0.012 174.896 174.900 -0.026 0.000 0.999 180 G CA -0.459 44.600 45.100 -0.068 0.000 0.659 180 G HN 0.579 nan 8.290 nan 0.000 0.503 181 L N 1.373 122.603 121.223 0.012 0.000 2.578 181 L HA 0.388 4.727 4.340 -0.003 0.000 0.279 181 L C 1.217 178.177 176.870 0.151 0.000 1.227 181 L CA 0.762 55.670 54.840 0.115 0.000 0.900 181 L CB 0.143 42.270 42.059 0.114 0.000 1.144 181 L HN 0.652 nan 8.230 nan 0.000 0.496 182 R N 2.068 122.716 120.500 0.248 0.000 2.728 182 R HA 0.837 5.176 4.340 -0.003 0.000 0.274 182 R C -0.644 175.744 176.300 0.147 0.000 1.030 182 R CA -0.551 55.671 56.100 0.203 0.000 0.876 182 R CB 1.747 32.083 30.300 0.059 0.000 1.259 182 R HN 0.712 nan 8.270 nan 0.000 0.468 183 G N -0.174 108.704 108.800 0.129 0.000 2.406 183 G HA2 0.020 3.978 3.960 -0.003 0.000 0.680 183 G HA3 0.020 3.978 3.960 -0.003 0.000 0.680 183 G C -0.194 174.761 174.900 0.092 0.000 1.338 183 G CA -0.456 44.649 45.100 0.008 0.000 0.941 183 G HN 0.457 nan 8.290 nan 0.000 0.633 184 L N -0.504 120.735 121.223 0.028 0.000 2.418 184 L HA 0.266 4.604 4.340 -0.003 0.000 0.218 184 L C 1.646 178.557 176.870 0.068 0.000 1.125 184 L CA 0.703 55.580 54.840 0.061 0.000 0.835 184 L CB 0.000 42.076 42.059 0.028 0.000 0.953 184 L HN 0.487 nan 8.230 nan 0.000 0.454 185 R N -0.125 120.350 120.500 -0.042 0.000 2.561 185 R HA 0.504 4.842 4.340 -0.003 0.000 0.297 185 R C -1.829 174.315 176.300 -0.260 0.000 0.969 185 R CA -0.486 55.587 56.100 -0.045 0.000 0.879 185 R CB 1.667 31.932 30.300 -0.059 0.000 1.178 185 R HN -0.207 nan 8.270 nan 0.000 0.445 186 F N 0.914 120.887 119.950 0.039 0.000 2.576 186 F HA 0.207 4.733 4.527 -0.003 0.000 0.313 186 F C -0.025 175.799 175.800 0.039 0.000 1.078 186 F CA -0.856 57.172 58.000 0.048 0.000 0.921 186 F CB 1.809 40.831 39.000 0.036 0.000 1.232 186 F HN 0.401 nan 8.300 nan 0.000 0.459 187 D N 4.554 125.081 120.400 0.211 0.000 2.338 187 D HA 0.162 4.800 4.640 -0.003 0.000 0.255 187 D C -1.530 174.855 176.300 0.143 0.000 1.237 187 D CA -2.238 51.842 54.000 0.133 0.000 0.883 187 D CB 1.314 42.176 40.800 0.104 0.000 1.087 187 D HN 0.144 nan 8.370 nan 0.000 0.485 188 P HA -0.168 nan 4.420 nan 0.000 0.218 188 P C 1.094 178.431 177.300 0.062 0.000 1.149 188 P CA 0.670 63.815 63.100 0.075 0.000 0.817 188 P CB 0.509 32.240 31.700 0.051 0.000 0.785 189 E N 0.571 120.805 120.200 0.057 0.000 2.106 189 E HA -0.121 4.228 4.350 -0.003 0.000 0.192 189 E C 1.983 178.635 176.600 0.087 0.000 0.984 189 E CA 1.289 57.718 56.400 0.049 0.000 0.806 189 E CB -0.447 29.268 29.700 0.025 0.000 0.750 189 E HN 0.118 nan 8.360 nan 0.000 0.458 190 A N 0.525 123.419 122.820 0.123 0.000 1.897 190 A HA -0.075 4.243 4.320 -0.003 0.000 0.215 190 A C 2.542 180.259 177.584 0.223 0.000 1.181 190 A CA 1.263 53.436 52.037 0.226 0.000 0.620 190 A CB -0.556 18.581 19.000 0.229 0.000 0.821 190 A HN 0.171 nan 8.150 nan 0.000 0.443 191 V N -0.048 119.946 119.914 0.133 0.000 2.343 191 V HA -0.235 3.884 4.120 -0.003 0.000 0.247 191 V C 3.038 179.134 176.094 0.002 0.000 1.051 191 V CA 1.905 64.235 62.300 0.049 0.000 1.036 191 V CB -1.177 30.657 31.823 0.019 0.000 0.654 191 V HN 0.599 nan 8.190 nan 0.000 0.451 192 A N 0.013 122.847 122.820 0.023 0.000 1.898 192 A HA -0.077 4.241 4.320 -0.003 0.000 0.216 192 A C 2.420 180.003 177.584 -0.002 0.000 1.181 192 A CA 1.965 54.002 52.037 -0.000 0.000 0.620 192 A CB -0.773 18.233 19.000 0.010 0.000 0.819 192 A HN 0.558 nan 8.150 nan 0.000 0.442 193 A N -0.225 122.634 122.820 0.065 0.000 1.933 193 A HA 0.183 4.501 4.320 -0.003 0.000 0.218 193 A C 2.459 180.038 177.584 -0.008 0.000 1.175 193 A CA 2.018 54.127 52.037 0.120 0.000 0.628 193 A CB -0.872 18.296 19.000 0.280 0.000 0.814 193 A HN 0.970 nan 8.150 nan 0.000 0.444 194 A N -0.143 122.560 122.820 -0.194 0.000 1.855 194 A HA -0.109 4.210 4.320 -0.003 0.000 0.215 194 A C 2.244 179.551 177.584 -0.463 0.000 1.191 194 A CA 1.368 52.988 52.037 -0.694 0.000 0.613 194 A CB -0.455 18.193 19.000 -0.587 0.000 0.829 194 A HN 0.518 nan 8.150 nan 0.000 0.442 195 R N -0.440 119.921 120.500 -0.232 0.000 2.096 195 R HA -0.081 4.258 4.340 -0.003 0.000 0.235 195 R C 2.414 178.626 176.300 -0.146 0.000 1.127 195 R CA 1.129 57.136 56.100 -0.155 0.000 0.968 195 R CB -0.498 29.744 30.300 -0.097 0.000 0.861 195 R HN 0.507 nan 8.270 nan 0.000 0.440 196 A N 1.344 124.084 122.820 -0.134 0.000 1.978 196 A HA -0.177 4.142 4.320 -0.003 0.000 0.220 196 A C 1.834 179.341 177.584 -0.130 0.000 1.170 196 A CA 1.288 53.266 52.037 -0.099 0.000 0.636 196 A CB -0.300 18.663 19.000 -0.062 0.000 0.810 196 A HN 0.256 nan 8.150 nan 0.000 0.448 197 R N -1.553 118.795 120.500 -0.252 0.000 2.317 197 R HA 0.243 4.582 4.340 -0.003 0.000 0.208 197 R C 1.205 177.391 176.300 -0.190 0.000 0.914 197 R CA 0.483 56.410 56.100 -0.289 0.000 1.060 197 R CB -0.039 29.920 30.300 -0.569 0.000 1.015 197 R HN 0.668 nan 8.270 nan 0.000 0.498 198 G N 1.201 109.924 108.800 -0.129 0.000 2.143 198 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.249 198 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.249 198 G C -0.253 174.729 174.900 0.137 0.000 0.981 198 G CA -0.093 45.021 45.100 0.023 0.000 0.665 198 G HN 0.359 nan 8.290 nan 0.000 0.528 199 H N 0.891 119.848 119.070 -0.189 0.000 2.897 199 H HA 0.419 4.974 4.556 -0.003 0.000 0.347 199 H C 0.803 175.992 175.328 -0.231 0.000 1.068 199 H CA 0.812 56.619 56.048 -0.402 0.000 1.426 199 H CB 0.562 30.008 29.762 -0.527 0.000 1.410 199 H HN 0.128 nan 8.280 nan 0.000 0.597 200 T N 4.767 119.252 114.554 -0.114 0.000 2.743 200 T HA 0.407 4.755 4.350 -0.003 0.000 0.293 200 T C 0.864 175.511 174.700 -0.089 0.000 0.945 200 T CA -0.476 61.617 62.100 -0.011 0.000 1.030 200 T CB 0.199 69.134 68.868 0.111 0.000 0.912 200 T HN 0.328 nan 8.240 nan 0.000 0.483 201 I N 4.507 125.030 120.570 -0.078 0.000 2.355 201 I HA 0.416 4.584 4.170 -0.003 0.000 0.288 201 I C -0.284 175.784 176.117 -0.081 0.000 0.999 201 I CA -0.622 60.620 61.300 -0.097 0.000 1.163 201 I CB 1.212 39.141 38.000 -0.118 0.000 1.316 201 I HN 0.486 nan 8.210 nan 0.000 0.454 202 I N 8.530 129.057 120.570 -0.072 0.000 2.405 202 I HA 0.325 4.493 4.170 -0.003 0.000 0.280 202 I C -2.372 173.708 176.117 -0.062 0.000 1.027 202 I CA -1.934 59.330 61.300 -0.060 0.000 1.161 202 I CB 1.115 39.088 38.000 -0.045 0.000 1.300 202 I HN 0.191 nan 8.210 nan 0.000 0.463 203 P HA 0.070 nan 4.420 nan 0.000 0.269 203 P C 0.727 178.002 177.300 -0.041 0.000 1.215 203 P CA -0.376 62.686 63.100 -0.063 0.000 0.780 203 P CB 0.659 32.309 31.700 -0.084 0.000 0.898 204 M N 1.907 121.491 119.600 -0.027 0.000 2.267 204 M HA -0.172 4.307 4.480 -0.003 0.000 0.263 204 M C 0.967 177.254 176.300 -0.021 0.000 1.063 204 M CA 1.822 57.106 55.300 -0.027 0.000 1.090 204 M CB -1.121 31.469 32.600 -0.017 0.000 1.392 204 M HN 0.226 nan 8.290 nan 0.000 0.422 205 D N 0.216 120.604 120.400 -0.019 0.000 2.149 205 D HA -0.164 4.474 4.640 -0.003 0.000 0.198 205 D C 1.467 177.755 176.300 -0.020 0.000 0.990 205 D CA 1.546 55.536 54.000 -0.017 0.000 0.839 205 D CB -0.382 40.406 40.800 -0.019 0.000 0.948 205 D HN 0.435 nan 8.370 nan 0.000 0.460 206 D N -0.175 120.209 120.400 -0.028 0.000 2.144 206 D HA -0.097 4.542 4.640 -0.003 0.000 0.199 206 D C 2.241 178.527 176.300 -0.023 0.000 0.984 206 D CA 0.375 54.359 54.000 -0.027 0.000 0.834 206 D CB -0.064 40.717 40.800 -0.033 0.000 0.955 206 D HN 0.036 nan 8.370 nan 0.000 0.465 207 V N 0.391 120.289 119.914 -0.027 0.000 2.307 207 V HA -0.221 3.898 4.120 -0.003 0.000 0.245 207 V C 2.369 178.453 176.094 -0.016 0.000 1.045 207 V CA 1.922 64.206 62.300 -0.026 0.000 1.024 207 V CB -0.761 31.039 31.823 -0.037 0.000 0.651 207 V HN 0.248 nan 8.190 nan 0.000 0.449 208 T N 0.346 114.893 114.554 -0.013 0.000 2.788 208 T HA -0.125 4.223 4.350 -0.003 0.000 0.268 208 T C 2.021 176.719 174.700 -0.004 0.000 1.044 208 T CA 1.599 63.696 62.100 -0.004 0.000 1.139 208 T CB -0.358 68.510 68.868 -0.001 0.000 0.867 208 T HN 0.559 nan 8.240 nan 0.000 0.454 209 A N 0.869 123.685 122.820 -0.007 0.000 1.872 209 A HA 0.072 4.390 4.320 -0.003 0.000 0.214 209 A C 1.170 178.750 177.584 -0.007 0.000 1.187 209 A CA 1.198 53.231 52.037 -0.007 0.000 0.614 209 A CB -0.015 18.979 19.000 -0.009 0.000 0.826 209 A HN 0.449 nan 8.150 nan 0.000 0.442 210 D N -1.234 119.160 120.400 -0.009 0.000 2.411 210 D HA 0.173 4.811 4.640 -0.003 0.000 0.239 210 D C 0.479 176.773 176.300 -0.011 0.000 1.307 210 D CA -0.499 53.496 54.000 -0.009 0.000 0.930 210 D CB 0.222 41.017 40.800 -0.009 0.000 1.395 210 D HN -0.010 nan 8.370 nan 0.000 0.536 211 L N 2.678 123.896 121.223 -0.009 0.000 2.083 211 L HA -0.026 4.312 4.340 -0.003 0.000 0.209 211 L C 1.766 178.629 176.870 -0.011 0.000 1.083 211 L CA 2.268 57.101 54.840 -0.012 0.000 0.752 211 L CB -0.962 41.092 42.059 -0.008 0.000 0.899 211 L HN 0.471 nan 8.230 nan 0.000 0.433 212 A N -0.150 122.665 122.820 -0.008 0.000 1.940 212 A HA -0.140 4.178 4.320 -0.003 0.000 0.219 212 A C 2.353 179.931 177.584 -0.010 0.000 1.176 212 A CA 1.620 53.652 52.037 -0.008 0.000 0.631 212 A CB -1.211 17.785 19.000 -0.006 0.000 0.814 212 A HN 0.513 nan 8.150 nan 0.000 0.446 213 G N -0.802 107.992 108.800 -0.010 0.000 2.408 213 G HA2 -0.043 3.916 3.960 -0.003 0.000 0.217 213 G HA3 -0.043 3.916 3.960 -0.003 0.000 0.217 213 G C 1.478 176.371 174.900 -0.012 0.000 1.150 213 G CA 1.112 46.205 45.100 -0.011 0.000 0.776 213 G HN 0.312 nan 8.290 nan 0.000 0.542 214 V N 1.174 121.079 119.914 -0.014 0.000 2.295 214 V HA -0.124 3.995 4.120 -0.003 0.000 0.246 214 V C 2.899 178.987 176.094 -0.010 0.000 1.049 214 V CA 1.415 63.706 62.300 -0.015 0.000 1.024 214 V CB -0.458 31.352 31.823 -0.022 0.000 0.648 214 V HN 0.352 nan 8.190 nan 0.000 0.447 215 L N 0.271 121.488 121.223 -0.011 0.000 2.127 215 L HA -0.165 4.173 4.340 -0.003 0.000 0.211 215 L C 2.638 179.504 176.870 -0.006 0.000 1.089 215 L CA 1.494 56.329 54.840 -0.007 0.000 0.757 215 L CB -0.839 41.213 42.059 -0.011 0.000 0.899 215 L HN 0.380 nan 8.230 nan 0.000 0.434 216 A N -0.557 122.258 122.820 -0.009 0.000 2.066 216 A HA -0.167 4.151 4.320 -0.003 0.000 0.218 216 A C 2.119 179.698 177.584 -0.008 0.000 1.157 216 A CA 1.019 53.050 52.037 -0.010 0.000 0.670 216 A CB -0.267 18.726 19.000 -0.011 0.000 0.804 216 A HN 0.491 nan 8.150 nan 0.000 0.453 217 Q N -0.486 119.312 119.800 -0.004 0.000 2.403 217 Q HA 0.236 4.575 4.340 -0.003 0.000 0.203 217 Q C -0.166 175.844 176.000 0.017 0.000 0.932 217 Q CA -0.209 55.596 55.803 0.003 0.000 0.945 217 Q CB -0.024 28.716 28.738 0.004 0.000 1.045 217 Q HN 0.589 nan 8.270 nan 0.000 0.511 218 L N 2.449 123.681 121.223 0.016 0.000 2.453 218 L HA 0.229 4.567 4.340 -0.003 0.000 0.261 218 L C -1.755 175.124 176.870 0.014 0.000 1.179 218 L CA -1.947 52.911 54.840 0.031 0.000 0.813 218 L CB -0.162 41.918 42.059 0.034 0.000 1.110 218 L HN -0.009 nan 8.230 nan 0.000 0.466 219 P HA 0.150 nan 4.420 nan 0.000 0.270 219 P C -1.202 176.055 177.300 -0.071 0.000 1.223 219 P CA -0.215 62.865 63.100 -0.034 0.000 0.785 219 P CB 0.713 32.389 31.700 -0.039 0.000 0.923 220 R N 0.143 120.581 120.500 -0.103 0.000 2.532 220 R HA 0.485 4.824 4.340 -0.003 0.000 0.297 220 R C 0.435 176.666 176.300 -0.115 0.000 0.984 220 R CA -0.275 55.772 56.100 -0.090 0.000 0.884 220 R CB 1.578 31.840 30.300 -0.062 0.000 1.182 220 R HN 0.817 nan 8.270 nan 0.000 0.442 221 G N 2.099 110.836 108.800 -0.104 0.000 2.249 221 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.273 221 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.273 221 G C -0.067 174.746 174.900 -0.145 0.000 1.036 221 G CA 0.206 45.245 45.100 -0.102 0.000 0.824 221 G HN 0.389 nan 8.290 nan 0.000 0.504 222 Q N -0.419 119.252 119.800 -0.215 0.000 2.297 222 Q HA 0.379 4.717 4.340 -0.003 0.000 0.269 222 Q C 0.003 175.871 176.000 -0.219 0.000 1.051 222 Q CA -0.977 54.638 55.803 -0.314 0.000 0.869 222 Q CB 0.793 29.097 28.738 -0.724 0.000 1.346 222 Q HN 0.283 nan 8.270 nan 0.000 0.457 223 N N 0.574 119.178 118.700 -0.159 0.000 2.411 223 N HA 0.233 4.972 4.740 -0.003 0.000 0.259 223 N C -0.910 174.555 175.510 -0.074 0.000 1.103 223 N CA 0.042 53.049 53.050 -0.072 0.000 0.954 223 N CB 1.054 39.548 38.487 0.013 0.000 1.085 223 N HN 0.158 nan 8.380 nan 0.000 0.485 224 V N 3.391 123.220 119.914 -0.143 0.000 2.495 224 V HA 0.254 4.373 4.120 -0.003 0.000 0.298 224 V C -0.736 175.198 176.094 -0.267 0.000 1.031 224 V CA -0.877 61.298 62.300 -0.208 0.000 0.871 224 V CB 1.483 33.075 31.823 -0.384 0.000 0.988 224 V HN 0.511 nan 8.190 nan 0.000 0.432 225 Y N 4.979 125.104 120.300 -0.292 0.000 2.331 225 Y HA 0.615 5.163 4.550 -0.003 0.000 0.338 225 Y C -0.673 175.132 175.900 -0.159 0.000 0.976 225 Y CA -0.782 57.160 58.100 -0.264 0.000 1.137 225 Y CB 1.092 39.381 38.460 -0.284 0.000 1.172 225 Y HN 0.546 nan 8.280 nan 0.000 0.478 226 F N 4.031 123.783 119.950 -0.331 0.000 2.394 226 F HA 0.368 4.893 4.527 -0.003 0.000 0.340 226 F C 0.453 176.138 175.800 -0.191 0.000 1.105 226 F CA -0.427 57.467 58.000 -0.177 0.000 1.124 226 F CB 1.456 40.366 39.000 -0.150 0.000 1.145 226 F HN 0.421 nan 8.300 nan 0.000 0.505 227 S N 3.493 119.380 115.700 0.311 0.000 2.774 227 S HA 0.528 4.996 4.470 -0.003 0.000 0.297 227 S C -1.153 173.602 174.600 0.259 0.000 1.143 227 S CA -0.585 57.838 58.200 0.371 0.000 1.090 227 S CB 0.732 64.367 63.200 0.725 0.000 1.019 227 S HN 0.341 nan 8.310 nan 0.000 0.482 228 V N 5.213 125.219 119.914 0.152 0.000 2.311 228 V HA 0.378 4.497 4.120 -0.003 0.000 0.275 228 V C -0.077 176.071 176.094 0.089 0.000 1.022 228 V CA -0.838 61.529 62.300 0.112 0.000 0.830 228 V CB 1.300 33.182 31.823 0.099 0.000 1.012 228 V HN 0.813 nan 8.190 nan 0.000 0.452 229 D N 3.909 124.371 120.400 0.103 0.000 2.280 229 D HA 0.140 4.778 4.640 -0.003 0.000 0.243 229 D C 1.186 177.594 176.300 0.180 0.000 1.129 229 D CA -0.307 53.742 54.000 0.081 0.000 0.848 229 D CB 2.202 43.124 40.800 0.204 0.000 1.107 229 D HN 0.393 nan 8.370 nan 0.000 0.471 230 V N 2.072 122.110 119.914 0.207 0.000 2.688 230 V HA -0.215 3.903 4.120 -0.003 0.000 0.256 230 V C 1.269 177.563 176.094 0.334 0.000 1.084 230 V CA 1.972 64.467 62.300 0.326 0.000 1.103 230 V CB -0.755 31.190 31.823 0.203 0.000 0.688 230 V HN 0.553 nan 8.190 nan 0.000 0.480 231 D N 1.010 121.552 120.400 0.237 0.000 2.363 231 D HA 0.085 4.723 4.640 -0.003 0.000 0.226 231 D C 1.938 178.318 176.300 0.133 0.000 1.020 231 D CA 0.954 55.080 54.000 0.211 0.000 0.892 231 D CB -0.462 40.486 40.800 0.248 0.000 0.900 231 D HN 0.454 nan 8.370 nan 0.000 0.531 232 G N -0.706 108.135 108.800 0.069 0.000 2.448 232 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.218 232 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.218 232 G C 0.273 175.050 174.900 -0.206 0.000 1.135 232 G CA -0.116 44.912 45.100 -0.120 0.000 0.784 232 G HN 0.212 nan 8.290 nan 0.000 0.543 233 F N 0.754 120.727 119.950 0.039 0.000 2.382 233 F HA 0.252 4.777 4.527 -0.002 0.000 0.331 233 F C 0.825 176.653 175.800 0.046 0.000 1.121 233 F CA -1.171 56.851 58.000 0.037 0.000 1.183 233 F CB 0.696 39.723 39.000 0.046 0.000 1.207 233 F HN -0.117 nan 8.300 nan 0.000 0.555 234 D N 2.975 123.515 120.400 0.233 0.000 2.458 234 D HA 0.007 4.645 4.640 -0.003 0.000 0.243 234 D C -1.735 174.654 176.300 0.148 0.000 1.146 234 D CA -1.080 53.008 54.000 0.148 0.000 0.877 234 D CB 1.472 42.345 40.800 0.121 0.000 1.176 234 D HN 0.191 nan 8.370 nan 0.000 0.461 235 P HA -0.126 nan 4.420 nan 0.000 0.219 235 P C 0.794 178.145 177.300 0.085 0.000 1.146 235 P CA 1.148 64.311 63.100 0.104 0.000 0.808 235 P CB 0.181 31.936 31.700 0.091 0.000 0.779 236 A N -0.939 121.928 122.820 0.078 0.000 1.969 236 A HA -0.106 4.213 4.320 -0.003 0.000 0.218 236 A C 2.219 179.839 177.584 0.060 0.000 1.169 236 A CA 1.550 53.624 52.037 0.061 0.000 0.635 236 A CB -1.422 17.612 19.000 0.056 0.000 0.810 236 A HN 0.052 nan 8.150 nan 0.000 0.445 237 V N -0.117 119.846 119.914 0.081 0.000 2.331 237 V HA 0.015 4.133 4.120 -0.003 0.000 0.242 237 V C 0.727 176.850 176.094 0.050 0.000 1.034 237 V CA 0.961 63.303 62.300 0.071 0.000 1.027 237 V CB -0.296 31.597 31.823 0.116 0.000 0.667 237 V HN 0.431 nan 8.190 nan 0.000 0.457 238 I N 2.291 122.909 120.570 0.079 0.000 2.621 238 I HA 0.256 4.424 4.170 -0.003 0.000 0.276 238 I C -1.772 174.397 176.117 0.086 0.000 1.118 238 I CA -2.058 59.280 61.300 0.064 0.000 1.159 238 I CB 0.815 38.856 38.000 0.069 0.000 1.357 238 I HN 0.207 nan 8.210 nan 0.000 0.513 239 P HA -0.025 nan 4.420 nan 0.000 0.229 239 P C 0.939 178.277 177.300 0.063 0.000 1.160 239 P CA 0.579 63.719 63.100 0.066 0.000 0.777 239 P CB 0.539 32.269 31.700 0.049 0.000 0.814 240 G N 0.026 108.861 108.800 0.058 0.000 2.916 240 G HA2 0.284 4.242 3.960 -0.003 0.000 0.280 240 G HA3 0.284 4.242 3.960 -0.003 0.000 0.280 240 G C -0.441 174.502 174.900 0.072 0.000 0.758 240 G CA 0.265 45.399 45.100 0.056 0.000 1.993 240 G HN 0.232 nan 8.290 nan 0.000 0.564 241 T N -0.230 114.369 114.554 0.074 0.000 2.885 241 T HA 0.362 4.710 4.350 -0.003 0.000 0.322 241 T C 1.321 176.066 174.700 0.075 0.000 1.387 241 T CA 0.268 62.422 62.100 0.090 0.000 1.041 241 T CB 1.474 70.420 68.868 0.129 0.000 1.287 241 T HN 0.208 nan 8.240 nan 0.000 0.491 242 S N 1.551 117.295 115.700 0.074 0.000 2.348 242 S HA 0.009 4.477 4.470 -0.003 0.000 0.221 242 S C 0.793 175.509 174.600 0.193 0.000 1.033 242 S CA 1.606 59.836 58.200 0.051 0.000 1.010 242 S CB -0.194 63.049 63.200 0.071 0.000 0.891 242 S HN 0.653 nan 8.310 nan 0.000 0.442 243 S N 3.418 119.265 115.700 0.246 0.000 2.252 243 S HA 0.420 4.888 4.470 -0.003 0.000 0.180 243 S C -2.646 172.118 174.600 0.274 0.000 1.534 243 S CA -1.105 57.279 58.200 0.306 0.000 1.141 243 S CB 1.467 64.799 63.200 0.220 0.000 1.122 243 S HN 0.533 nan 8.310 nan 0.000 0.475 244 P HA 0.386 nan 4.420 nan 0.000 0.271 244 P C -0.535 176.848 177.300 0.140 0.000 1.218 244 P CA -0.180 63.023 63.100 0.171 0.000 0.780 244 P CB 0.790 32.574 31.700 0.140 0.000 0.901 245 E N 2.855 123.113 120.200 0.097 0.000 2.246 245 E HA 0.409 4.757 4.350 -0.003 0.000 0.266 245 E C -2.447 174.181 176.600 0.047 0.000 0.880 245 E CA -2.792 53.638 56.400 0.050 0.000 0.762 245 E CB 1.432 31.119 29.700 -0.022 0.000 1.180 245 E HN 0.303 nan 8.360 nan 0.000 0.416 246 P HA 0.096 nan 4.420 nan 0.000 0.271 246 P C -0.829 176.494 177.300 0.038 0.000 1.233 246 P CA 0.079 63.206 63.100 0.046 0.000 0.789 246 P CB 0.416 32.141 31.700 0.042 0.000 0.951 247 D N -1.083 119.341 120.400 0.041 0.000 2.828 247 D HA -0.115 4.524 4.640 -0.003 0.000 0.241 247 D C 0.726 177.043 176.300 0.028 0.000 1.142 247 D CA 1.254 55.275 54.000 0.034 0.000 0.755 247 D CB -1.580 39.236 40.800 0.027 0.000 1.014 247 D HN 0.639 nan 8.370 nan 0.000 0.420 248 G N -0.643 108.180 108.800 0.039 0.000 2.795 248 G HA2 0.671 4.630 3.960 -0.003 0.000 0.267 248 G HA3 0.671 4.630 3.960 -0.003 0.000 0.267 248 G C 0.354 175.267 174.900 0.022 0.000 1.362 248 G CA -0.930 44.183 45.100 0.020 0.000 1.048 248 G HN 0.193 nan 8.290 nan 0.000 0.547 249 L N 0.885 122.090 121.223 -0.031 0.000 2.456 249 L HA 0.276 4.614 4.340 -0.003 0.000 0.272 249 L C 1.405 178.376 176.870 0.168 0.000 1.189 249 L CA -0.486 54.335 54.840 -0.032 0.000 0.846 249 L CB 0.801 42.679 42.059 -0.301 0.000 1.111 249 L HN 0.685 nan 8.230 nan 0.000 0.475 250 T N -1.548 113.107 114.554 0.169 0.000 2.816 250 T HA 0.079 4.427 4.350 -0.003 0.000 0.282 250 T C 0.871 175.796 174.700 0.375 0.000 0.993 250 T CA -0.340 61.902 62.100 0.236 0.000 0.994 250 T CB 0.682 69.642 68.868 0.154 0.000 1.025 250 T HN 0.531 nan 8.240 nan 0.000 0.529 251 Y N 1.595 122.016 120.300 0.202 0.000 2.128 251 Y HA -0.084 4.465 4.550 -0.003 0.000 0.284 251 Y C 2.720 178.725 175.900 0.174 0.000 1.154 251 Y CA 2.290 60.471 58.100 0.136 0.000 1.149 251 Y CB -1.016 37.417 38.460 -0.045 0.000 0.976 251 Y HN 0.822 nan 8.280 nan 0.000 0.505 252 A N 0.248 123.250 122.820 0.303 0.000 1.892 252 A HA -0.314 4.004 4.320 -0.003 0.000 0.218 252 A C 2.103 179.727 177.584 0.066 0.000 1.188 252 A CA 2.237 54.380 52.037 0.176 0.000 0.631 252 A CB -0.878 18.214 19.000 0.153 0.000 0.822 252 A HN 0.714 nan 8.150 nan 0.000 0.447 253 Q N -1.060 118.782 119.800 0.070 0.000 2.050 253 Q HA -0.088 4.250 4.340 -0.003 0.000 0.202 253 Q C 2.287 178.265 176.000 -0.037 0.000 0.980 253 Q CA 1.202 57.013 55.803 0.013 0.000 0.840 253 Q CB -0.464 28.278 28.738 0.007 0.000 0.898 253 Q HN 0.690 nan 8.270 nan 0.000 0.424 254 G N 0.749 109.536 108.800 -0.022 0.000 2.418 254 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.217 254 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.217 254 G C 1.370 176.207 174.900 -0.104 0.000 1.158 254 G CA 0.964 45.993 45.100 -0.117 0.000 0.771 254 G HN 0.181 nan 8.290 nan 0.000 0.545 255 M N 0.627 120.141 119.600 -0.143 0.000 2.132 255 M HA 0.139 4.618 4.480 -0.003 0.000 0.263 255 M C 2.355 178.591 176.300 -0.107 0.000 1.065 255 M CA 1.380 56.563 55.300 -0.195 0.000 1.122 255 M CB -0.339 32.098 32.600 -0.272 0.000 1.365 255 M HN 0.128 nan 8.290 nan 0.000 0.411 256 K N -0.366 119.997 120.400 -0.062 0.000 2.103 256 K HA -0.137 4.181 4.320 -0.003 0.000 0.207 256 K C 1.901 178.472 176.600 -0.048 0.000 1.048 256 K CA 1.691 57.956 56.287 -0.037 0.000 0.930 256 K CB -0.399 32.091 32.500 -0.017 0.000 0.716 256 K HN 0.396 nan 8.250 nan 0.000 0.444 257 I N 0.951 121.480 120.570 -0.068 0.000 2.202 257 I HA -0.288 3.880 4.170 -0.003 0.000 0.242 257 I C 2.175 178.251 176.117 -0.070 0.000 1.091 257 I CA 1.155 62.419 61.300 -0.060 0.000 1.368 257 I CB -0.229 37.724 38.000 -0.079 0.000 1.058 257 I HN 0.107 nan 8.210 nan 0.000 0.410 258 L N 0.503 121.622 121.223 -0.173 0.000 2.017 258 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 258 L C 2.883 179.671 176.870 -0.136 0.000 1.073 258 L CA 1.405 56.037 54.840 -0.347 0.000 0.745 258 L CB -0.803 40.953 42.059 -0.504 0.000 0.894 258 L HN 0.252 nan 8.230 nan 0.000 0.432 259 A N 0.104 122.875 122.820 -0.082 0.000 1.883 259 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 259 A C 2.537 180.123 177.584 0.002 0.000 1.186 259 A CA 1.973 54.001 52.037 -0.016 0.000 0.624 259 A CB -0.776 18.215 19.000 -0.015 0.000 0.822 259 A HN 0.423 nan 8.150 nan 0.000 0.444 260 A N -0.234 122.583 122.820 -0.004 0.000 1.877 260 A HA 0.150 4.469 4.320 -0.003 0.000 0.216 260 A C 2.539 180.143 177.584 0.035 0.000 1.186 260 A CA 2.253 54.287 52.037 -0.004 0.000 0.620 260 A CB -1.105 17.892 19.000 -0.005 0.000 0.822 260 A HN 1.117 nan 8.150 nan 0.000 0.443 261 A N -0.230 122.659 122.820 0.116 0.000 1.902 261 A HA 0.172 4.490 4.320 -0.003 0.000 0.217 261 A C 2.479 180.170 177.584 0.179 0.000 1.181 261 A CA 2.047 54.191 52.037 0.179 0.000 0.623 261 A CB -0.979 18.252 19.000 0.385 0.000 0.818 261 A HN 1.095 nan 8.150 nan 0.000 0.443 262 A N -0.355 122.632 122.820 0.279 0.000 1.972 262 A HA 0.203 4.521 4.320 -0.003 0.000 0.219 262 A C 2.350 179.980 177.584 0.077 0.000 1.169 262 A CA 1.862 54.027 52.037 0.213 0.000 0.635 262 A CB -0.717 18.429 19.000 0.243 0.000 0.810 262 A HN 1.032 nan 8.150 nan 0.000 0.446 263 A N -0.680 122.143 122.820 0.006 0.000 2.072 263 A HA 0.010 4.328 4.320 -0.003 0.000 0.216 263 A C 1.475 179.023 177.584 -0.060 0.000 1.156 263 A CA 1.033 53.012 52.037 -0.098 0.000 0.701 263 A CB -0.169 18.649 19.000 -0.302 0.000 0.816 263 A HN 0.510 nan 8.150 nan 0.000 0.458 264 N N 0.211 118.889 118.700 -0.037 0.000 2.204 264 N HA 0.125 4.863 4.740 -0.003 0.000 0.219 264 N C -0.744 174.735 175.510 -0.053 0.000 1.151 264 N CA 0.046 53.071 53.050 -0.042 0.000 0.867 264 N CB 0.436 38.897 38.487 -0.042 0.000 1.043 264 N HN 0.432 nan 8.380 nan 0.000 0.516 265 N N -0.395 118.271 118.700 -0.056 0.000 2.853 265 N HA 0.219 4.958 4.740 -0.003 0.000 0.258 265 N C -1.070 174.383 175.510 -0.094 0.000 1.444 265 N CA -0.279 52.715 53.050 -0.094 0.000 0.837 265 N CB 1.484 39.887 38.487 -0.139 0.000 1.489 265 N HN -0.276 nan 8.380 nan 0.000 0.529 266 T N 0.976 115.465 114.554 -0.109 0.000 2.747 266 T HA 0.261 4.609 4.350 -0.003 0.000 0.301 266 T C 0.180 174.803 174.700 -0.128 0.000 0.952 266 T CA -0.358 61.684 62.100 -0.096 0.000 0.983 266 T CB 0.203 69.031 68.868 -0.067 0.000 0.930 266 T HN 0.120 nan 8.240 nan 0.000 0.494 267 V N 5.628 125.455 119.914 -0.145 0.000 2.427 267 V HA 0.076 4.194 4.120 -0.003 0.000 0.268 267 V C 1.487 177.526 176.094 -0.091 0.000 1.046 267 V CA -0.111 62.075 62.300 -0.190 0.000 0.970 267 V CB 0.760 32.501 31.823 -0.137 0.000 1.001 267 V HN 0.859 nan 8.190 nan 0.000 0.476 268 V N 2.167 122.058 119.914 -0.040 0.000 3.650 268 V HA 0.711 4.830 4.120 -0.003 0.000 0.271 268 V C 0.775 177.018 176.094 0.248 0.000 1.281 268 V CA 0.870 63.256 62.300 0.143 0.000 1.120 268 V CB -0.267 31.720 31.823 0.273 0.000 0.856 268 V HN 1.016 nan 8.190 nan 0.000 0.443 269 G N -0.466 108.349 108.800 0.026 0.000 2.325 269 G HA2 0.504 4.463 3.960 -0.003 0.000 0.297 269 G HA3 0.504 4.463 3.960 -0.003 0.000 0.297 269 G C -2.109 172.579 174.900 -0.352 0.000 1.448 269 G CA -0.150 44.931 45.100 -0.032 0.000 0.838 269 G HN 0.661 nan 8.290 nan 0.000 0.579 270 L N 0.477 121.505 121.223 -0.324 0.000 2.513 270 L HA 0.733 5.072 4.340 -0.003 0.000 0.261 270 L C -1.767 175.035 176.870 -0.115 0.000 0.945 270 L CA -0.842 53.835 54.840 -0.272 0.000 0.848 270 L CB 2.410 44.468 42.059 -0.003 0.000 1.334 270 L HN 0.908 nan 8.230 nan 0.000 0.407 271 D N 4.134 124.520 120.400 -0.024 0.000 2.433 271 D HA 0.459 5.098 4.640 -0.003 0.000 0.236 271 D C -1.441 174.922 176.300 0.105 0.000 1.026 271 D CA -0.526 53.583 54.000 0.182 0.000 0.884 271 D CB 2.302 43.320 40.800 0.363 0.000 1.384 271 D HN 0.433 nan 8.370 nan 0.000 0.477 272 L N 2.492 123.769 121.223 0.090 0.000 2.372 272 L HA 0.589 4.927 4.340 -0.003 0.000 0.273 272 L C -1.019 175.882 176.870 0.051 0.000 0.989 272 L CA -0.729 54.149 54.840 0.064 0.000 0.841 272 L CB 0.735 42.828 42.059 0.056 0.000 1.225 272 L HN 0.641 nan 8.230 nan 0.000 0.414 273 V N 2.185 122.100 119.914 0.001 0.000 3.113 273 V HA 0.723 4.841 4.120 -0.003 0.000 0.316 273 V C 0.279 176.376 176.094 0.006 0.000 1.125 273 V CA -0.542 61.741 62.300 -0.029 0.000 1.026 273 V CB 1.959 33.672 31.823 -0.182 0.000 1.080 273 V HN 0.756 nan 8.190 nan 0.000 0.444 274 E N -0.587 119.636 120.200 0.039 0.000 3.496 274 E HA -0.199 4.150 4.350 -0.003 0.000 0.300 274 E C -0.077 176.576 176.600 0.088 0.000 0.877 274 E CA 1.028 57.474 56.400 0.078 0.000 1.050 274 E CB -1.125 28.638 29.700 0.105 0.000 1.532 274 E HN 0.770 nan 8.360 nan 0.000 0.447 275 L N 0.621 121.894 121.223 0.084 0.000 2.410 275 L HA 0.294 4.632 4.340 -0.003 0.000 0.273 275 L C 0.227 177.149 176.870 0.088 0.000 1.152 275 L CA 0.562 55.455 54.840 0.088 0.000 0.855 275 L CB 0.493 42.604 42.059 0.087 0.000 1.129 275 L HN 0.134 nan 8.230 nan 0.000 0.463 276 A N 6.788 129.659 122.820 0.086 0.000 2.709 276 A HA 0.493 4.811 4.320 -0.003 0.000 0.332 276 A C -2.009 175.631 177.584 0.092 0.000 1.241 276 A CA -1.241 50.851 52.037 0.092 0.000 0.782 276 A CB 0.678 19.715 19.000 0.062 0.000 1.109 276 A HN 0.612 nan 8.150 nan 0.000 0.472 277 P HA -0.216 nan 4.420 nan 0.000 0.216 277 P C 1.382 178.711 177.300 0.049 0.000 1.153 277 P CA 1.648 64.795 63.100 0.079 0.000 0.858 277 P CB 0.062 31.817 31.700 0.093 0.000 0.789 278 N N -0.039 118.703 118.700 0.070 0.000 2.519 278 N HA -0.123 4.615 4.740 -0.003 0.000 0.186 278 N C 1.232 176.752 175.510 0.016 0.000 1.062 278 N CA 1.056 54.121 53.050 0.025 0.000 0.910 278 N CB -1.055 37.471 38.487 0.065 0.000 0.958 278 N HN 0.269 nan 8.380 nan 0.000 0.445 279 L N -0.623 120.615 121.223 0.026 0.000 2.607 279 L HA 0.213 4.551 4.340 -0.003 0.000 0.228 279 L C -0.082 176.796 176.870 0.013 0.000 1.123 279 L CA 0.028 54.874 54.840 0.009 0.000 0.890 279 L CB 0.046 42.107 42.059 0.003 0.000 1.103 279 L HN -0.037 nan 8.230 nan 0.000 0.468 280 D N 0.501 120.911 120.400 0.016 0.000 2.363 280 D HA 0.176 4.814 4.640 -0.003 0.000 0.258 280 D C -1.714 174.589 176.300 0.005 0.000 1.259 280 D CA -1.770 52.238 54.000 0.014 0.000 0.921 280 D CB 1.449 42.262 40.800 0.022 0.000 1.201 280 D HN -0.150 nan 8.370 nan 0.000 0.524 281 P HA -0.094 nan 4.420 nan 0.000 0.230 281 P C 1.114 178.409 177.300 -0.009 0.000 1.158 281 P CA 0.782 63.876 63.100 -0.009 0.000 0.769 281 P CB 0.019 31.712 31.700 -0.012 0.000 0.807 282 T N -4.805 109.747 114.554 -0.004 0.000 3.067 282 T HA 0.197 4.545 4.350 -0.003 0.000 0.261 282 T C 1.742 176.438 174.700 -0.007 0.000 1.110 282 T CA 0.934 63.031 62.100 -0.006 0.000 1.113 282 T CB -1.074 67.791 68.868 -0.004 0.000 0.917 282 T HN 0.216 nan 8.240 nan 0.000 0.499 283 G N 2.596 111.394 108.800 -0.003 0.000 2.189 283 G HA2 -0.429 3.529 3.960 -0.003 0.000 0.267 283 G HA3 -0.429 3.529 3.960 -0.003 0.000 0.267 283 G C 1.073 175.971 174.900 -0.003 0.000 0.975 283 G CA 0.774 45.874 45.100 -0.001 0.000 0.644 283 G HN 0.839 nan 8.290 nan 0.000 0.537 284 R N 0.335 120.831 120.500 -0.008 0.000 2.148 284 R HA 0.132 4.471 4.340 -0.003 0.000 0.227 284 R C 2.304 178.594 176.300 -0.018 0.000 1.103 284 R CA 1.860 57.948 56.100 -0.019 0.000 0.983 284 R CB -0.582 29.704 30.300 -0.024 0.000 0.874 284 R HN 0.299 nan 8.270 nan 0.000 0.451 285 S N 1.785 117.484 115.700 -0.001 0.000 2.353 285 S HA -0.169 4.300 4.470 -0.003 0.000 0.222 285 S C 1.799 176.405 174.600 0.009 0.000 1.035 285 S CA 1.713 59.916 58.200 0.005 0.000 1.025 285 S CB -0.200 63.016 63.200 0.027 0.000 0.902 285 S HN 0.630 nan 8.310 nan 0.000 0.440 286 E N 1.527 121.741 120.200 0.024 0.000 2.150 286 E HA -0.077 4.271 4.350 -0.003 0.000 0.193 286 E C 2.050 178.669 176.600 0.031 0.000 0.985 286 E CA 0.727 57.152 56.400 0.041 0.000 0.814 286 E CB -0.619 29.113 29.700 0.053 0.000 0.752 286 E HN 0.445 nan 8.360 nan 0.000 0.466 287 L N 0.066 121.293 121.223 0.006 0.000 2.027 287 L HA -0.165 4.173 4.340 -0.003 0.000 0.206 287 L C 2.602 179.456 176.870 -0.027 0.000 1.074 287 L CA 0.718 55.552 54.840 -0.011 0.000 0.745 287 L CB -0.383 41.659 42.059 -0.028 0.000 0.898 287 L HN 0.089 nan 8.230 nan 0.000 0.433 288 L N -1.168 120.026 121.223 -0.048 0.000 2.093 288 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 288 L C 2.463 179.359 176.870 0.043 0.000 1.085 288 L CA 1.619 56.419 54.840 -0.066 0.000 0.755 288 L CB -0.584 41.415 42.059 -0.099 0.000 0.904 288 L HN 0.226 nan 8.230 nan 0.000 0.435 289 M N -1.347 118.259 119.600 0.010 0.000 2.254 289 M HA -0.032 4.447 4.480 -0.003 0.000 0.265 289 M C 2.406 178.762 176.300 0.094 0.000 1.066 289 M CA 1.491 56.804 55.300 0.022 0.000 1.123 289 M CB -1.402 31.208 32.600 0.017 0.000 1.388 289 M HN 0.277 nan 8.290 nan 0.000 0.425 290 A N 0.040 122.925 122.820 0.108 0.000 1.930 290 A HA -0.167 4.151 4.320 -0.003 0.000 0.217 290 A C 2.378 180.041 177.584 0.132 0.000 1.175 290 A CA 1.646 53.784 52.037 0.168 0.000 0.627 290 A CB -0.666 18.405 19.000 0.119 0.000 0.815 290 A HN 0.479 nan 8.150 nan 0.000 0.443 291 R N -0.672 119.873 120.500 0.075 0.000 2.092 291 R HA -0.098 4.240 4.340 -0.003 0.000 0.231 291 R C 2.011 178.383 176.300 0.121 0.000 1.119 291 R CA 1.536 57.663 56.100 0.046 0.000 0.970 291 R CB -0.410 29.874 30.300 -0.028 0.000 0.864 291 R HN 0.426 nan 8.270 nan 0.000 0.440 292 L N 0.698 122.035 121.223 0.191 0.000 2.012 292 L HA -0.158 4.180 4.340 -0.003 0.000 0.210 292 L C 2.155 179.062 176.870 0.063 0.000 1.073 292 L CA 1.500 56.400 54.840 0.101 0.000 0.748 292 L CB -0.325 41.714 42.059 -0.034 0.000 0.891 292 L HN -0.004 nan 8.230 nan 0.000 0.431 293 V N -0.586 119.401 119.914 0.122 0.000 2.295 293 V HA -0.326 3.793 4.120 -0.003 0.000 0.246 293 V C 2.577 178.800 176.094 0.216 0.000 1.049 293 V CA 1.954 64.357 62.300 0.172 0.000 1.024 293 V CB -0.580 31.413 31.823 0.283 0.000 0.648 293 V HN 0.419 nan 8.190 nan 0.000 0.447 294 M N -0.496 119.229 119.600 0.210 0.000 2.132 294 M HA -0.159 4.319 4.480 -0.003 0.000 0.263 294 M C 2.184 178.514 176.300 0.050 0.000 1.065 294 M CA 1.670 57.074 55.300 0.172 0.000 1.122 294 M CB -1.249 31.395 32.600 0.072 0.000 1.365 294 M HN 0.506 nan 8.290 nan 0.000 0.411 295 E N -0.339 119.844 120.200 -0.029 0.000 2.150 295 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 295 E C 1.650 178.268 176.600 0.029 0.000 0.985 295 E CA 1.495 57.864 56.400 -0.051 0.000 0.814 295 E CB 0.214 29.904 29.700 -0.015 0.000 0.752 295 E HN 0.413 nan 8.360 nan 0.000 0.466 296 T N 1.190 115.767 114.554 0.039 0.000 2.777 296 T HA -0.107 4.241 4.350 -0.003 0.000 0.266 296 T C 1.816 176.603 174.700 0.144 0.000 1.040 296 T CA 1.012 63.131 62.100 0.031 0.000 1.141 296 T CB -0.133 68.707 68.868 -0.048 0.000 0.868 296 T HN 0.160 nan 8.240 nan 0.000 0.444 297 L N 0.386 121.744 121.223 0.224 0.000 2.083 297 L HA -0.120 4.219 4.340 -0.003 0.000 0.209 297 L C 2.905 180.021 176.870 0.409 0.000 1.083 297 L CA 0.806 55.870 54.840 0.373 0.000 0.752 297 L CB -0.733 41.598 42.059 0.454 0.000 0.899 297 L HN 0.383 nan 8.230 nan 0.000 0.433 298 C N -0.100 119.367 119.300 0.279 0.000 2.413 298 C HA -0.155 4.303 4.460 -0.003 0.000 0.277 298 C C 2.789 177.922 174.990 0.238 0.000 1.228 298 C CA 0.709 59.873 59.018 0.243 0.000 1.731 298 C CB -0.698 27.114 27.740 0.119 0.000 2.042 298 C HN 0.512 nan 8.230 nan 0.000 0.468 299 E N 0.466 120.786 120.200 0.201 0.000 2.077 299 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 299 E C 2.280 179.030 176.600 0.250 0.000 0.989 299 E CA 1.108 57.645 56.400 0.229 0.000 0.800 299 E CB -0.695 29.100 29.700 0.157 0.000 0.746 299 E HN 0.524 nan 8.360 nan 0.000 0.452 300 V N 0.842 120.875 119.914 0.198 0.000 2.233 300 V HA -0.253 3.866 4.120 -0.003 0.000 0.247 300 V C 2.181 178.257 176.094 -0.029 0.000 1.050 300 V CA 1.929 64.270 62.300 0.068 0.000 1.010 300 V CB -0.668 31.147 31.823 -0.014 0.000 0.637 300 V HN 0.130 nan 8.190 nan 0.000 0.444 301 F N 0.045 120.056 119.950 0.101 0.000 2.502 301 F HA -0.038 4.488 4.527 -0.003 0.000 0.298 301 F C 1.980 177.792 175.800 0.021 0.000 1.111 301 F CA 1.358 59.397 58.000 0.065 0.000 1.445 301 F CB -0.324 38.719 39.000 0.071 0.000 1.081 301 F HN 0.201 nan 8.300 nan 0.000 0.558 302 D N -1.540 118.942 120.400 0.136 0.000 2.355 302 D HA -0.054 4.585 4.640 -0.003 0.000 0.218 302 D C 0.733 176.757 176.300 -0.460 0.000 1.004 302 D CA 1.070 54.998 54.000 -0.120 0.000 0.880 302 D CB -0.059 40.656 40.800 -0.142 0.000 0.911 302 D HN 0.327 nan 8.370 nan 0.000 0.528 303 H N -2.137 116.971 119.070 0.062 0.000 3.297 303 H HA 0.286 4.840 4.556 -0.003 0.000 0.254 303 H C -0.305 175.022 175.328 -0.000 0.000 1.192 303 H CA -0.371 55.696 56.048 0.031 0.000 1.058 303 H CB 0.754 30.533 29.762 0.028 0.000 1.777 303 H HN -0.153 nan 8.280 nan 0.000 0.696 304 V N 2.165 122.106 119.914 0.046 0.000 2.740 304 V HA -0.042 4.077 4.120 -0.003 0.000 0.303 304 V C 0.544 176.641 176.094 0.005 0.000 1.054 304 V CA -0.224 62.066 62.300 -0.017 0.000 1.106 304 V CB 0.304 32.056 31.823 -0.117 0.000 0.957 304 V HN 0.165 nan 8.190 nan 0.000 0.486 305 L N 0.000 121.220 121.223 -0.005 0.000 2.949 305 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 305 L CA 0.000 54.841 54.840 0.002 0.000 0.813 305 L CB 0.000 42.054 42.059 -0.007 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502