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 1wog_1_C 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 3.978 3.960 0.030 0.000 0.244 3 G C 0.000 174.854 174.900 -0.077 0.000 0.946 3 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 4 P HA 0.709 nan 4.420 nan 0.000 0.274 4 P C -0.531 176.680 177.300 -0.148 0.000 1.237 4 P CA -0.099 62.936 63.100 -0.108 0.000 0.793 4 P CB 1.513 33.147 31.700 -0.109 0.000 0.977 5 A N 1.122 123.855 122.820 -0.145 0.000 2.374 5 A HA 0.472 4.810 4.320 0.030 0.000 0.317 5 A C -0.057 177.428 177.584 -0.165 0.000 1.094 5 A CA -0.733 51.208 52.037 -0.159 0.000 0.765 5 A CB 0.712 19.645 19.000 -0.111 0.000 1.268 5 A HN 0.711 nan 8.150 nan 0.000 0.438 6 H N 0.926 119.920 119.070 -0.127 0.000 2.836 6 H HA 0.182 4.756 4.556 0.031 0.000 0.368 6 H C 0.137 175.326 175.328 -0.232 0.000 1.164 6 H CA 0.358 56.302 56.048 -0.173 0.000 1.425 6 H CB 0.596 30.262 29.762 -0.160 0.000 1.414 6 H HN 0.362 nan 8.280 nan 0.000 0.614 7 L N 2.856 123.952 121.223 -0.212 0.000 2.431 7 L HA 0.128 4.486 4.340 0.030 0.000 0.260 7 L C -0.991 175.629 176.870 -0.415 0.000 1.098 7 L CA -1.729 52.867 54.840 -0.407 0.000 0.800 7 L CB 0.196 41.758 42.059 -0.827 0.000 1.210 7 L HN 0.402 nan 8.230 nan 0.000 0.465 8 P HA -0.187 nan 4.420 nan 0.000 0.217 8 P C 0.963 178.191 177.300 -0.119 0.000 1.148 8 P CA 1.643 64.655 63.100 -0.146 0.000 0.828 8 P CB -0.016 31.666 31.700 -0.031 0.000 0.783 9 Y N -2.476 117.798 120.300 -0.043 0.000 2.529 9 Y HA 0.456 5.024 4.550 0.030 0.000 0.290 9 Y C 1.011 176.854 175.900 -0.095 0.000 1.177 9 Y CA -0.678 57.387 58.100 -0.057 0.000 1.305 9 Y CB -0.849 37.588 38.460 -0.038 0.000 1.047 9 Y HN -0.254 nan 8.280 nan 0.000 0.522 10 G N -0.212 108.399 108.800 -0.315 0.000 2.417 10 G HA2 0.557 4.536 3.960 0.030 0.000 0.334 10 G HA3 0.557 4.536 3.960 0.030 0.000 0.334 10 G C -0.096 174.380 174.900 -0.706 0.000 1.150 10 G CA -0.316 44.533 45.100 -0.418 0.000 0.923 10 G HN 0.810 nan 8.290 nan 0.000 0.485 11 G N -0.308 107.995 108.800 -0.829 0.000 2.756 11 G HA2 0.001 3.980 3.960 0.030 0.000 0.678 11 G HA3 0.001 3.980 3.960 0.030 0.000 0.678 11 G C -0.365 174.391 174.900 -0.239 0.000 1.349 11 G CA -0.635 44.105 45.100 -0.600 0.000 0.847 11 G HN 0.796 nan 8.290 nan 0.000 0.548 12 I N 2.097 122.587 120.570 -0.133 0.000 2.471 12 I HA 0.254 4.442 4.170 0.030 0.000 0.286 12 I C -1.279 174.804 176.117 -0.057 0.000 1.079 12 I CA -2.077 59.182 61.300 -0.068 0.000 1.398 12 I CB 0.718 38.698 38.000 -0.033 0.000 1.403 12 I HN 0.355 nan 8.210 nan 0.000 0.530 13 P HA 0.130 nan 4.420 nan 0.000 0.268 13 P C -0.324 176.985 177.300 0.015 0.000 1.541 13 P CA -0.160 62.928 63.100 -0.019 0.000 1.093 13 P CB -0.182 31.515 31.700 -0.004 0.000 1.551 14 T N 0.005 114.565 114.554 0.009 0.000 2.945 14 T HA 0.414 4.782 4.350 0.030 0.000 0.286 14 T C -0.132 174.615 174.700 0.079 0.000 1.025 14 T CA -0.921 61.210 62.100 0.052 0.000 1.039 14 T CB 0.900 69.783 68.868 0.026 0.000 1.068 14 T HN 0.058 nan 8.240 nan 0.000 0.497 15 F N 2.550 122.504 119.950 0.006 0.000 2.590 15 F HA 0.351 4.897 4.527 0.031 0.000 0.389 15 F C 1.387 177.184 175.800 -0.005 0.000 1.049 15 F CA 0.450 58.464 58.000 0.023 0.000 1.199 15 F CB -0.650 38.387 39.000 0.062 0.000 1.058 15 F HN 1.156 nan 8.300 nan 0.000 0.556 16 A N 4.716 127.183 122.820 -0.589 0.000 2.816 16 A HA -0.324 4.014 4.320 0.030 0.000 0.270 16 A C 1.376 178.781 177.584 -0.298 0.000 1.413 16 A CA 1.322 53.051 52.037 -0.513 0.000 0.866 16 A CB -2.103 16.513 19.000 -0.640 0.000 1.032 16 A HN 1.009 nan 8.150 nan 0.000 0.642 17 R N -4.194 116.199 120.500 -0.179 0.000 3.758 17 R HA -0.236 4.123 4.340 0.030 0.000 0.299 17 R C 0.564 176.818 176.300 -0.076 0.000 1.182 17 R CA 0.980 57.014 56.100 -0.110 0.000 0.809 17 R CB -2.455 27.773 30.300 -0.121 0.000 1.249 17 R HN 2.079 nan 8.270 nan 0.000 0.497 18 A N 1.664 124.461 122.820 -0.039 0.000 2.332 18 A HA 0.478 4.817 4.320 0.030 0.000 0.258 18 A C -1.695 175.887 177.584 -0.003 0.000 1.087 18 A CA -0.989 51.054 52.037 0.011 0.000 0.802 18 A CB 0.095 19.166 19.000 0.120 0.000 1.042 18 A HN 0.041 nan 8.150 nan 0.000 0.489 19 P HA 0.174 nan 4.420 nan 0.000 0.271 19 P C -0.673 176.580 177.300 -0.078 0.000 1.218 19 P CA -0.205 62.873 63.100 -0.037 0.000 0.780 19 P CB 0.579 32.261 31.700 -0.030 0.000 0.901 20 L N 4.804 125.986 121.223 -0.069 0.000 2.331 20 L HA 0.356 4.715 4.340 0.030 0.000 0.278 20 L C -0.117 176.667 176.870 -0.143 0.000 1.106 20 L CA -0.155 54.629 54.840 -0.093 0.000 0.824 20 L CB 0.712 42.743 42.059 -0.046 0.000 1.142 20 L HN 0.336 nan 8.230 nan 0.000 0.443 21 V N 1.929 121.701 119.914 -0.237 0.000 3.167 21 V HA 0.662 4.801 4.120 0.030 0.000 0.310 21 V C -0.873 175.121 176.094 -0.166 0.000 1.207 21 V CA -0.977 61.149 62.300 -0.290 0.000 1.059 21 V CB 1.944 33.285 31.823 -0.804 0.000 1.079 21 V HN 0.716 nan 8.190 nan 0.000 0.446 22 Q N 0.945 120.736 119.800 -0.015 0.000 2.230 22 Q HA 0.458 4.817 4.340 0.030 0.000 0.253 22 Q C -2.084 174.070 176.000 0.258 0.000 0.919 22 Q CA -2.132 53.729 55.803 0.097 0.000 0.908 22 Q CB 1.772 30.582 28.738 0.119 0.000 1.245 22 Q HN 0.536 nan 8.270 nan 0.000 0.437 23 P HA -0.197 nan 4.420 nan 0.000 0.216 23 P C 0.411 177.918 177.300 0.345 0.000 1.154 23 P CA 1.649 64.936 63.100 0.310 0.000 0.865 23 P CB 0.276 32.083 31.700 0.179 0.000 0.789 24 D N -1.586 118.946 120.400 0.219 0.000 2.427 24 D HA 0.125 4.783 4.640 0.030 0.000 0.224 24 D C 0.846 177.225 176.300 0.132 0.000 1.157 24 D CA -0.320 53.755 54.000 0.125 0.000 0.828 24 D CB -0.662 40.177 40.800 0.065 0.000 0.974 24 D HN -0.028 nan 8.370 nan 0.000 0.498 25 G N -0.009 108.964 108.800 0.289 0.000 2.621 25 G HA2 0.167 4.145 3.960 0.030 0.000 0.271 25 G HA3 0.167 4.145 3.960 0.030 0.000 0.271 25 G C -0.440 174.571 174.900 0.185 0.000 1.236 25 G CA -0.626 44.648 45.100 0.290 0.000 0.958 25 G HN 0.140 nan 8.290 nan 0.000 0.512 26 D N 0.737 121.240 120.400 0.172 0.000 2.558 26 D HA 0.245 4.903 4.640 0.030 0.000 0.221 26 D C 0.075 176.466 176.300 0.152 0.000 1.143 26 D CA -0.571 53.468 54.000 0.067 0.000 1.010 26 D CB -0.129 40.705 40.800 0.057 0.000 1.068 26 D HN 0.402 nan 8.370 nan 0.000 0.511 27 W N 1.240 122.547 121.300 0.012 0.000 3.042 27 W HA 0.603 5.281 4.660 0.030 0.000 0.342 27 W C -1.547 174.979 176.519 0.012 0.000 1.240 27 W CA -0.945 56.408 57.345 0.014 0.000 1.166 27 W CB 0.752 30.224 29.460 0.020 0.000 1.469 27 W HN -0.018 nan 8.180 nan 0.000 0.579 28 Q N 0.850 120.787 119.800 0.228 0.000 2.353 28 Q HA 0.643 5.001 4.340 0.030 0.000 0.275 28 Q C -1.264 174.937 176.000 0.335 0.000 1.029 28 Q CA -0.508 55.328 55.803 0.054 0.000 0.848 28 Q CB 3.017 31.727 28.738 -0.047 0.000 1.390 28 Q HN 0.701 nan 8.270 nan 0.000 0.401 29 A N 1.163 124.184 122.820 0.334 0.000 2.612 29 A HA 0.421 4.760 4.320 0.030 0.000 0.293 29 A C -0.572 177.096 177.584 0.141 0.000 1.075 29 A CA -0.559 51.628 52.037 0.249 0.000 0.680 29 A CB 1.206 20.377 19.000 0.285 0.000 1.279 29 A HN 0.734 nan 8.150 nan 0.000 0.411 30 D N -0.411 120.008 120.400 0.031 0.000 2.117 30 D HA 0.026 4.685 4.640 0.030 0.000 0.198 30 D C 0.483 176.774 176.300 -0.015 0.000 0.982 30 D CA 1.962 55.974 54.000 0.019 0.000 0.828 30 D CB 0.132 40.862 40.800 -0.116 0.000 0.967 30 D HN 0.268 nan 8.370 nan 0.000 0.464 31 V N 0.089 119.840 119.914 -0.271 0.000 2.656 31 V HA 0.691 4.829 4.120 0.030 0.000 0.307 31 V C -0.480 175.512 176.094 -0.169 0.000 1.051 31 V CA -0.940 61.164 62.300 -0.326 0.000 0.893 31 V CB 1.981 33.251 31.823 -0.923 0.000 0.999 31 V HN 0.134 nan 8.190 nan 0.000 0.426 32 A N 3.120 125.911 122.820 -0.049 0.000 2.398 32 A HA 0.941 5.279 4.320 0.030 0.000 0.301 32 A C -0.353 177.180 177.584 -0.084 0.000 1.041 32 A CA -0.265 51.759 52.037 -0.021 0.000 0.711 32 A CB 1.627 20.713 19.000 0.144 0.000 1.240 32 A HN 1.391 nan 8.150 nan 0.000 0.420 33 A N 1.394 124.165 122.820 -0.083 0.000 2.306 33 A HA 0.777 5.116 4.320 0.030 0.000 0.314 33 A C -0.881 176.653 177.584 -0.082 0.000 1.164 33 A CA -0.399 51.530 52.037 -0.179 0.000 0.822 33 A CB 0.812 19.639 19.000 -0.288 0.000 1.130 33 A HN 1.787 nan 8.150 nan 0.000 0.496 34 L N 1.995 123.199 121.223 -0.032 0.000 2.476 34 L HA 0.707 5.065 4.340 0.030 0.000 0.269 34 L C 0.168 177.127 176.870 0.149 0.000 0.965 34 L CA 0.110 55.023 54.840 0.121 0.000 0.845 34 L CB 1.804 44.047 42.059 0.306 0.000 1.259 34 L HN 0.814 nan 8.230 nan 0.000 0.403 35 G N 3.399 112.260 108.800 0.101 0.000 2.400 35 G HA2 0.574 4.553 3.960 0.030 0.000 0.301 35 G HA3 0.574 4.553 3.960 0.030 0.000 0.301 35 G C -1.230 173.734 174.900 0.106 0.000 1.154 35 G CA -0.457 44.702 45.100 0.098 0.000 0.852 35 G HN 0.516 nan 8.290 nan 0.000 0.511 36 V N 3.528 123.505 119.914 0.105 0.000 2.383 36 V HA 0.253 4.392 4.120 0.030 0.000 0.264 36 V C -2.057 174.110 176.094 0.122 0.000 1.001 36 V CA -1.195 61.162 62.300 0.095 0.000 0.828 36 V CB 1.815 33.675 31.823 0.062 0.000 1.069 36 V HN 0.720 nan 8.190 nan 0.000 0.451 37 P HA 0.135 nan 4.420 nan 0.000 0.226 37 P C -0.652 176.703 177.300 0.092 0.000 1.783 37 P CA 0.127 63.269 63.100 0.071 0.000 0.980 37 P CB -0.277 31.446 31.700 0.038 0.000 1.967 38 F N 3.298 123.228 119.950 -0.034 0.000 2.449 38 F HA 0.340 4.884 4.527 0.028 0.000 0.342 38 F C 0.015 175.799 175.800 -0.027 0.000 1.127 38 F CA -0.615 57.366 58.000 -0.031 0.000 0.975 38 F CB 1.671 40.671 39.000 -0.001 0.000 1.146 38 F HN -0.059 nan 8.300 nan 0.000 0.444 39 D N 4.641 124.805 120.400 -0.394 0.000 2.651 39 D HA 0.022 4.680 4.640 0.030 0.000 0.280 39 D C 0.801 176.902 176.300 -0.333 0.000 1.496 39 D CA 0.091 53.946 54.000 -0.241 0.000 0.792 39 D CB -1.035 39.669 40.800 -0.160 0.000 1.144 39 D HN 0.549 nan 8.370 nan 0.000 0.470 40 I N -3.375 116.802 120.570 -0.655 0.000 3.684 40 I HA 0.442 4.630 4.170 0.030 0.000 0.304 40 I C 1.562 177.566 176.117 -0.189 0.000 1.278 40 I CA 0.142 61.196 61.300 -0.410 0.000 1.272 40 I CB 0.253 37.980 38.000 -0.454 0.000 1.029 40 I HN 0.027 nan 8.210 nan 0.000 0.458 41 A N 1.598 124.377 122.820 -0.069 0.000 2.195 41 A HA 0.363 4.701 4.320 0.030 0.000 0.210 41 A C 1.078 178.728 177.584 0.110 0.000 1.165 41 A CA -0.150 51.978 52.037 0.152 0.000 0.806 41 A CB -0.390 18.851 19.000 0.402 0.000 0.847 41 A HN 0.503 nan 8.150 nan 0.000 0.482 42 L N -3.171 118.092 121.223 0.067 0.000 2.452 42 L HA 0.684 5.043 4.340 0.030 0.000 0.267 42 L C 0.899 177.810 176.870 0.068 0.000 1.188 42 L CA 0.529 55.412 54.840 0.072 0.000 0.821 42 L CB 0.201 42.300 42.059 0.066 0.000 1.102 42 L HN -0.027 nan 8.230 nan 0.000 0.470 43 G N -0.075 108.774 108.800 0.083 0.000 3.434 43 G HA2 0.229 4.207 3.960 0.030 0.000 0.258 43 G HA3 0.229 4.207 3.960 0.030 0.000 0.258 43 G C 0.152 175.166 174.900 0.189 0.000 1.128 43 G CA 0.122 45.276 45.100 0.091 0.000 0.792 43 G HN 0.721 nan 8.290 nan 0.000 0.539 44 F N -0.438 119.507 119.950 -0.008 0.000 1.974 44 F HA 0.461 5.009 4.527 0.035 0.000 0.217 44 F C -0.130 175.672 175.800 0.004 0.000 1.278 44 F CA -1.020 56.979 58.000 -0.001 0.000 1.241 44 F CB 0.622 39.623 39.000 0.002 0.000 1.985 44 F HN -0.255 nan 8.300 nan 0.000 0.120 45 R N 2.106 122.421 120.500 -0.308 0.000 2.207 45 R HA 0.345 4.703 4.340 0.030 0.000 0.334 45 R C -2.659 173.554 176.300 -0.145 0.000 1.013 45 R CA -1.703 54.165 56.100 -0.387 0.000 0.858 45 R CB 0.963 30.889 30.300 -0.624 0.000 1.094 45 R HN 0.055 nan 8.270 nan 0.000 0.457 46 P HA 0.176 nan 4.420 nan 0.000 0.273 46 P C 0.617 177.893 177.300 -0.039 0.000 1.250 46 P CA 0.002 63.059 63.100 -0.071 0.000 0.793 46 P CB 0.851 32.507 31.700 -0.074 0.000 1.011 47 G N -0.871 107.895 108.800 -0.057 0.000 3.033 47 G HA2 -0.087 3.891 3.960 0.030 0.000 0.208 47 G HA3 -0.087 3.891 3.960 0.030 0.000 0.208 47 G C 1.103 176.005 174.900 0.002 0.000 1.006 47 G CA 0.393 45.519 45.100 0.043 0.000 0.808 47 G HN 0.607 nan 8.290 nan 0.000 0.499 48 A N 1.576 124.377 122.820 -0.031 0.000 2.125 48 A HA 0.052 4.391 4.320 0.030 0.000 0.219 48 A C 2.238 179.787 177.584 -0.057 0.000 1.156 48 A CA 2.070 54.106 52.037 -0.001 0.000 0.671 48 A CB -0.567 18.448 19.000 0.024 0.000 0.794 48 A HN 0.716 nan 8.150 nan 0.000 0.459 49 R N -1.483 118.875 120.500 -0.236 0.000 2.148 49 R HA -0.070 4.288 4.340 0.030 0.000 0.227 49 R C 0.749 176.896 176.300 -0.256 0.000 1.103 49 R CA 1.455 57.370 56.100 -0.307 0.000 0.983 49 R CB -0.627 29.360 30.300 -0.522 0.000 0.874 49 R HN 0.438 nan 8.270 nan 0.000 0.451 50 F N 1.233 121.200 119.950 0.028 0.000 2.797 50 F HA 0.365 4.910 4.527 0.031 0.000 0.302 50 F C 2.414 178.239 175.800 0.042 0.000 1.130 50 F CA -0.148 57.870 58.000 0.030 0.000 1.387 50 F CB -0.097 38.914 39.000 0.018 0.000 1.107 50 F HN 0.093 nan 8.300 nan 0.000 0.577 51 A N 1.028 123.953 122.820 0.176 0.000 1.902 51 A HA -0.084 4.254 4.320 0.030 0.000 0.217 51 A C -0.104 177.561 177.584 0.135 0.000 1.181 51 A CA 1.411 53.533 52.037 0.142 0.000 0.623 51 A CB -1.799 17.265 19.000 0.107 0.000 0.818 51 A HN 0.193 nan 8.150 nan 0.000 0.443 52 P HA -0.171 nan 4.420 nan 0.000 0.215 52 P C 1.745 179.129 177.300 0.139 0.000 1.153 52 P CA 1.541 64.713 63.100 0.119 0.000 0.853 52 P CB -0.089 31.672 31.700 0.101 0.000 0.788 53 R N -0.308 120.277 120.500 0.142 0.000 2.075 53 R HA -0.058 4.300 4.340 0.030 0.000 0.232 53 R C 2.114 178.486 176.300 0.119 0.000 1.126 53 R CA 1.529 57.707 56.100 0.131 0.000 0.963 53 R CB -0.824 29.558 30.300 0.136 0.000 0.858 53 R HN 0.050 nan 8.270 nan 0.000 0.435 54 A N 0.865 123.761 122.820 0.126 0.000 1.902 54 A HA -0.121 4.218 4.320 0.030 0.000 0.217 54 A C 2.138 179.788 177.584 0.110 0.000 1.181 54 A CA 1.166 53.263 52.037 0.100 0.000 0.623 54 A CB -0.501 18.561 19.000 0.102 0.000 0.818 54 A HN 0.337 nan 8.150 nan 0.000 0.443 55 L N -1.141 120.170 121.223 0.148 0.000 2.093 55 L HA -0.165 4.194 4.340 0.030 0.000 0.208 55 L C 2.858 179.876 176.870 0.247 0.000 1.085 55 L CA 1.271 56.232 54.840 0.202 0.000 0.755 55 L CB -0.425 41.778 42.059 0.240 0.000 0.904 55 L HN 0.341 nan 8.230 nan 0.000 0.435 56 R N 0.039 120.687 120.500 0.246 0.000 2.073 56 R HA -0.164 4.194 4.340 0.030 0.000 0.234 56 R C 2.211 178.550 176.300 0.066 0.000 1.134 56 R CA 1.566 57.797 56.100 0.219 0.000 0.952 56 R CB -0.308 30.106 30.300 0.190 0.000 0.850 56 R HN 0.447 nan 8.270 nan 0.000 0.433 57 E N 0.510 120.745 120.200 0.058 0.000 2.058 57 E HA -0.193 4.175 4.350 0.030 0.000 0.194 57 E C 2.029 178.627 176.600 -0.002 0.000 0.997 57 E CA 1.292 57.702 56.400 0.017 0.000 0.801 57 E CB -0.162 29.552 29.700 0.024 0.000 0.746 57 E HN 0.359 nan 8.360 nan 0.000 0.450 58 A N 1.466 124.297 122.820 0.019 0.000 2.019 58 A HA -0.180 4.158 4.320 0.030 0.000 0.219 58 A C 2.281 179.842 177.584 -0.039 0.000 1.164 58 A CA 1.682 53.721 52.037 0.004 0.000 0.644 58 A CB -0.592 18.427 19.000 0.032 0.000 0.805 58 A HN 0.320 nan 8.150 nan 0.000 0.449 59 S N -0.029 115.620 115.700 -0.086 0.000 2.474 59 S HA -0.006 4.483 4.470 0.030 0.000 0.235 59 S C 1.596 176.067 174.600 -0.215 0.000 0.997 59 S CA 1.026 59.080 58.200 -0.243 0.000 0.949 59 S CB -0.683 62.131 63.200 -0.643 0.000 0.766 59 S HN 0.490 nan 8.310 nan 0.000 0.517 60 L N 0.324 121.461 121.223 -0.143 0.000 2.456 60 L HA 0.098 4.457 4.340 0.030 0.000 0.224 60 L C 2.675 179.487 176.870 -0.097 0.000 1.148 60 L CA 0.627 55.391 54.840 -0.128 0.000 0.825 60 L CB -0.417 41.581 42.059 -0.102 0.000 0.937 60 L HN 0.297 nan 8.230 nan 0.000 0.450 61 R N -0.747 119.712 120.500 -0.069 0.000 2.300 61 R HA 0.129 4.488 4.340 0.030 0.000 0.199 61 R C 0.459 176.761 176.300 0.003 0.000 0.920 61 R CA 0.218 56.297 56.100 -0.035 0.000 1.046 61 R CB 0.418 30.703 30.300 -0.025 0.000 0.984 61 R HN 0.133 nan 8.270 nan 0.000 0.493 62 S N 0.885 116.585 115.700 -0.000 0.000 2.474 62 S HA 0.205 4.694 4.470 0.030 0.000 0.224 62 S C -0.262 174.391 174.600 0.088 0.000 1.209 62 S CA -0.433 57.867 58.200 0.166 0.000 1.212 62 S CB 1.254 64.515 63.200 0.100 0.000 1.137 62 S HN -0.143 nan 8.310 nan 0.000 0.446 63 V N 4.989 124.823 119.914 -0.133 0.000 2.455 63 V HA 0.281 4.420 4.120 0.030 0.000 0.273 63 V C -1.634 174.040 176.094 -0.700 0.000 1.045 63 V CA -1.641 60.444 62.300 -0.360 0.000 0.976 63 V CB 0.385 32.034 31.823 -0.290 0.000 0.993 63 V HN 0.381 nan 8.190 nan 0.000 0.475 64 P HA 0.349 nan 4.420 nan 0.000 0.274 64 P C -2.497 174.410 177.300 -0.655 0.000 1.246 64 P CA -1.212 61.238 63.100 -1.083 0.000 0.795 64 P CB 0.310 31.557 31.700 -0.754 0.000 1.006 65 P HA 0.369 nan 4.420 nan 0.000 0.282 65 P C -1.114 175.764 177.300 -0.704 0.000 1.287 65 P CA -0.248 62.554 63.100 -0.497 0.000 0.792 65 P CB 0.569 32.157 31.700 -0.187 0.000 1.163 66 F N -1.343 118.592 119.950 -0.026 0.000 2.493 66 F HA 0.304 4.850 4.527 0.031 0.000 0.329 66 F C 0.443 176.240 175.800 -0.004 0.000 1.126 66 F CA -0.466 57.523 58.000 -0.019 0.000 0.937 66 F CB 1.785 40.781 39.000 -0.007 0.000 1.146 66 F HN -0.030 nan 8.300 nan 0.000 0.442 67 T N 2.647 117.288 114.554 0.146 0.000 2.770 67 T HA 0.483 4.851 4.350 0.030 0.000 0.297 67 T C 0.585 175.342 174.700 0.094 0.000 0.997 67 T CA -0.696 61.458 62.100 0.090 0.000 0.949 67 T CB 0.998 69.891 68.868 0.040 0.000 0.941 67 T HN 0.814 nan 8.240 nan 0.000 0.457 68 G N 1.406 110.257 108.800 0.085 0.000 2.588 68 G HA2 0.363 4.341 3.960 0.030 0.000 0.278 68 G HA3 0.363 4.341 3.960 0.030 0.000 0.278 68 G C 1.112 176.036 174.900 0.039 0.000 1.307 68 G CA -0.617 44.519 45.100 0.060 0.000 1.016 68 G HN 0.637 nan 8.290 nan 0.000 0.503 69 L N 0.006 121.245 121.223 0.027 0.000 2.079 69 L HA -0.087 4.271 4.340 0.030 0.000 0.210 69 L C 2.299 179.181 176.870 0.020 0.000 1.081 69 L CA 2.677 57.528 54.840 0.019 0.000 0.752 69 L CB -0.606 41.461 42.059 0.013 0.000 0.896 69 L HN 0.666 nan 8.230 nan 0.000 0.433 70 D N -1.363 119.051 120.400 0.024 0.000 2.378 70 D HA 0.083 4.741 4.640 0.030 0.000 0.227 70 D C 1.664 177.978 176.300 0.023 0.000 1.012 70 D CA 0.765 54.778 54.000 0.023 0.000 0.905 70 D CB -0.489 40.326 40.800 0.025 0.000 0.895 70 D HN 0.450 nan 8.370 nan 0.000 0.532 71 G N -0.211 108.604 108.800 0.025 0.000 2.179 71 G HA2 -0.315 3.664 3.960 0.030 0.000 0.260 71 G HA3 -0.315 3.664 3.960 0.030 0.000 0.260 71 G C 0.193 175.110 174.900 0.028 0.000 0.977 71 G CA 0.271 45.385 45.100 0.023 0.000 0.641 71 G HN 0.493 nan 8.290 nan 0.000 0.533 72 K N 0.861 121.282 120.400 0.035 0.000 2.144 72 K HA 0.553 4.891 4.320 0.030 0.000 0.270 72 K C -0.201 176.432 176.600 0.055 0.000 1.005 72 K CA -0.114 56.197 56.287 0.040 0.000 0.932 72 K CB 1.130 33.654 32.500 0.041 0.000 1.021 72 K HN 0.101 nan 8.250 nan 0.000 0.462 73 T N 2.481 117.067 114.554 0.054 0.000 2.859 73 T HA 0.375 4.743 4.350 0.030 0.000 0.281 73 T C -0.178 174.576 174.700 0.091 0.000 1.005 73 T CA -0.756 61.385 62.100 0.069 0.000 1.025 73 T CB 1.031 69.922 68.868 0.038 0.000 0.977 73 T HN 0.375 nan 8.240 nan 0.000 0.458 74 R N 1.499 122.082 120.500 0.139 0.000 2.740 74 R HA 0.600 4.958 4.340 0.030 0.000 0.282 74 R C -0.007 176.401 176.300 0.180 0.000 0.969 74 R CA -0.927 55.277 56.100 0.172 0.000 0.918 74 R CB 1.325 31.752 30.300 0.211 0.000 1.175 74 R HN 0.635 nan 8.270 nan 0.000 0.464 75 L N 0.253 121.574 121.223 0.163 0.000 4.291 75 L HA -0.248 4.111 4.340 0.030 0.000 0.413 75 L C -0.142 176.748 176.870 0.033 0.000 1.162 75 L CA 0.256 55.160 54.840 0.106 0.000 0.961 75 L CB -1.255 40.911 42.059 0.179 0.000 2.095 75 L HN 0.630 nan 8.230 nan 0.000 0.838 76 Q N 1.110 120.931 119.800 0.035 0.000 2.289 76 Q HA 0.420 4.778 4.340 0.030 0.000 0.273 76 Q C 1.335 177.341 176.000 0.010 0.000 1.029 76 Q CA 1.471 57.279 55.803 0.008 0.000 0.896 76 Q CB 1.018 29.766 28.738 0.016 0.000 1.182 76 Q HN 0.374 nan 8.270 nan 0.000 0.385 77 G N 2.541 111.340 108.800 -0.001 0.000 2.184 77 G HA2 -0.238 3.740 3.960 0.030 0.000 0.264 77 G HA3 -0.238 3.740 3.960 0.030 0.000 0.264 77 G C -0.196 174.707 174.900 0.004 0.000 0.975 77 G CA 0.150 45.254 45.100 0.008 0.000 0.642 77 G HN 0.643 nan 8.290 nan 0.000 0.536 78 V N 2.726 122.632 119.914 -0.014 0.000 2.455 78 V HA 0.514 4.653 4.120 0.030 0.000 0.273 78 V C 1.176 177.302 176.094 0.054 0.000 1.045 78 V CA 0.301 62.544 62.300 -0.095 0.000 0.976 78 V CB 0.904 32.539 31.823 -0.313 0.000 0.993 78 V HN 0.670 nan 8.190 nan 0.000 0.475 79 T N 2.750 117.308 114.554 0.007 0.000 2.909 79 T HA 0.680 5.048 4.350 0.030 0.000 0.289 79 T C -0.743 173.997 174.700 0.066 0.000 1.005 79 T CA -0.326 61.842 62.100 0.112 0.000 1.084 79 T CB 0.830 69.745 68.868 0.078 0.000 0.975 79 T HN 0.189 nan 8.240 nan 0.000 0.509 80 F N 0.404 120.343 119.950 -0.018 0.000 2.593 80 F HA 0.779 5.325 4.527 0.030 0.000 0.320 80 F C 0.265 176.050 175.800 -0.025 0.000 1.060 80 F CA -0.959 57.042 58.000 0.002 0.000 0.940 80 F CB 2.265 41.269 39.000 0.006 0.000 1.268 80 F HN 1.038 nan 8.300 nan 0.000 0.475 81 A N 1.123 123.999 122.820 0.094 0.000 2.549 81 A HA 0.586 4.925 4.320 0.030 0.000 0.297 81 A C -2.070 175.443 177.584 -0.118 0.000 1.061 81 A CA -0.589 51.370 52.037 -0.129 0.000 0.690 81 A CB 1.709 20.417 19.000 -0.487 0.000 1.287 81 A HN 0.586 nan 8.150 nan 0.000 0.402 82 D N 1.802 122.116 120.400 -0.144 0.000 2.440 82 D HA 0.542 5.200 4.640 0.030 0.000 0.239 82 D C 0.542 176.736 176.300 -0.176 0.000 1.084 82 D CA 0.232 54.189 54.000 -0.071 0.000 0.843 82 D CB 1.754 42.574 40.800 0.034 0.000 1.097 82 D HN 0.574 nan 8.370 nan 0.000 0.531 83 A N 2.880 125.597 122.820 -0.172 0.000 2.302 83 A HA 0.538 4.876 4.320 0.030 0.000 0.219 83 A C 1.262 178.827 177.584 -0.031 0.000 1.243 83 A CA 0.680 52.631 52.037 -0.144 0.000 0.856 83 A CB -0.679 18.292 19.000 -0.048 0.000 0.893 83 A HN 0.913 nan 8.150 nan 0.000 0.491 84 G N -0.341 108.450 108.800 -0.014 0.000 2.553 84 G HA2 -0.156 3.822 3.960 0.030 0.000 0.242 84 G HA3 -0.156 3.822 3.960 0.030 0.000 0.242 84 G C -0.902 174.025 174.900 0.046 0.000 1.277 84 G CA 0.027 45.139 45.100 0.020 0.000 0.910 84 G HN 0.392 nan 8.290 nan 0.000 0.576 85 D N -0.624 119.807 120.400 0.052 0.000 2.299 85 D HA 0.546 5.204 4.640 0.030 0.000 0.243 85 D C 0.434 176.769 176.300 0.058 0.000 0.982 85 D CA -0.409 53.629 54.000 0.063 0.000 0.924 85 D CB 1.801 42.639 40.800 0.063 0.000 1.238 85 D HN 0.431 nan 8.370 nan 0.000 0.484 86 V N 1.671 121.621 119.914 0.059 0.000 2.585 86 V HA 0.048 4.187 4.120 0.030 0.000 0.296 86 V C 0.758 176.875 176.094 0.038 0.000 1.035 86 V CA -0.159 62.166 62.300 0.041 0.000 1.084 86 V CB 0.329 32.164 31.823 0.021 0.000 0.953 86 V HN 0.359 nan 8.190 nan 0.000 0.483 87 I N 6.654 127.242 120.570 0.029 0.000 2.389 87 I HA 0.163 4.351 4.170 0.030 0.000 0.295 87 I C 0.043 176.174 176.117 0.024 0.000 1.117 87 I CA 0.285 61.601 61.300 0.027 0.000 1.317 87 I CB -0.032 37.981 38.000 0.022 0.000 1.431 87 I HN 0.405 nan 8.210 nan 0.000 0.521 88 L N 8.667 129.913 121.223 0.038 0.000 2.357 88 L HA 0.523 4.881 4.340 0.030 0.000 0.273 88 L C -1.670 175.223 176.870 0.039 0.000 1.080 88 L CA -1.589 53.282 54.840 0.051 0.000 0.803 88 L CB 0.532 42.657 42.059 0.111 0.000 1.174 88 L HN 0.431 nan 8.230 nan 0.000 0.443 89 P HA 0.289 nan 4.420 nan 0.000 0.284 89 P C -0.987 176.327 177.300 0.023 0.000 1.292 89 P CA -0.582 62.528 63.100 0.018 0.000 0.800 89 P CB 1.158 32.860 31.700 0.002 0.000 1.188 90 S N -0.604 115.099 115.700 0.005 0.000 2.554 90 S HA 0.417 4.905 4.470 0.030 0.000 0.278 90 S C 0.655 175.251 174.600 -0.007 0.000 1.242 90 S CA -0.491 57.703 58.200 -0.010 0.000 1.051 90 S CB -0.220 62.971 63.200 -0.014 0.000 0.986 90 S HN 0.514 nan 8.310 nan 0.000 0.502 91 L N 0.916 122.128 121.223 -0.019 0.000 6.780 91 L HA -0.280 4.079 4.340 0.030 0.000 0.053 91 L C 0.053 176.933 176.870 0.017 0.000 1.778 91 L CA 0.577 55.413 54.840 -0.007 0.000 1.657 91 L CB -0.854 41.201 42.059 -0.007 0.000 2.738 91 L HN 0.656 nan 8.230 nan 0.000 1.065 92 E N -0.780 119.418 120.200 -0.003 0.000 2.183 92 E HA -0.213 4.155 4.350 0.030 0.000 0.196 92 E C -1.636 174.906 176.600 -0.098 0.000 1.364 92 E CA 0.872 57.249 56.400 -0.038 0.000 0.700 92 E CB -1.269 28.409 29.700 -0.037 0.000 1.106 92 E HN 0.530 nan 8.360 nan 0.000 0.347 93 P HA -0.267 nan 4.420 nan 0.000 0.216 93 P C 1.587 178.353 177.300 -0.889 0.000 1.153 93 P CA 1.487 64.361 63.100 -0.377 0.000 0.858 93 P CB 0.159 31.722 31.700 -0.228 0.000 0.789 94 Q N -0.572 118.856 119.800 -0.620 0.000 2.084 94 Q HA -0.175 4.183 4.340 0.030 0.000 0.202 94 Q C 2.249 178.033 176.000 -0.360 0.000 0.978 94 Q CA 1.188 56.665 55.803 -0.542 0.000 0.844 94 Q CB -0.523 28.056 28.738 -0.265 0.000 0.898 94 Q HN 0.089 nan 8.270 nan 0.000 0.426 95 L N 0.636 121.711 121.223 -0.247 0.000 2.046 95 L HA -0.065 4.293 4.340 0.030 0.000 0.208 95 L C 2.222 178.987 176.870 -0.176 0.000 1.077 95 L CA 2.183 56.927 54.840 -0.160 0.000 0.747 95 L CB -0.915 41.084 42.059 -0.099 0.000 0.896 95 L HN 0.236 nan 8.230 nan 0.000 0.432 96 A N -1.032 121.653 122.820 -0.224 0.000 1.883 96 A HA -0.285 4.053 4.320 0.030 0.000 0.217 96 A C 2.156 179.599 177.584 -0.234 0.000 1.186 96 A CA 2.056 53.969 52.037 -0.206 0.000 0.624 96 A CB -1.223 17.654 19.000 -0.206 0.000 0.822 96 A HN 0.740 nan 8.150 nan 0.000 0.444 97 H N -0.574 118.268 119.070 -0.380 0.000 2.319 97 H HA -0.135 4.439 4.556 0.030 0.000 0.299 97 H C 1.663 176.784 175.328 -0.345 0.000 1.092 97 H CA 0.894 56.679 56.048 -0.438 0.000 1.302 97 H CB -0.027 29.416 29.762 -0.532 0.000 1.373 97 H HN 0.441 nan 8.280 nan 0.000 0.497 98 D N 0.482 120.796 120.400 -0.143 0.000 2.117 98 D HA -0.106 4.552 4.640 0.030 0.000 0.197 98 D C 2.180 178.409 176.300 -0.118 0.000 0.987 98 D CA 0.915 54.834 54.000 -0.135 0.000 0.829 98 D CB -0.179 40.554 40.800 -0.111 0.000 0.961 98 D HN 0.347 nan 8.370 nan 0.000 0.460 99 R N 0.068 120.504 120.500 -0.107 0.000 2.092 99 R HA 0.034 4.392 4.340 0.030 0.000 0.231 99 R C 2.524 178.771 176.300 -0.088 0.000 1.119 99 R CA 0.477 56.530 56.100 -0.079 0.000 0.970 99 R CB -0.153 30.112 30.300 -0.060 0.000 0.864 99 R HN 0.244 nan 8.270 nan 0.000 0.440 100 I N 0.081 120.574 120.570 -0.130 0.000 2.202 100 I HA -0.247 3.942 4.170 0.030 0.000 0.242 100 I C 2.049 178.061 176.117 -0.175 0.000 1.091 100 I CA 1.370 62.577 61.300 -0.156 0.000 1.368 100 I CB -0.354 37.513 38.000 -0.223 0.000 1.058 100 I HN 0.141 nan 8.210 nan 0.000 0.410 101 T N -0.249 114.186 114.554 -0.198 0.000 2.746 101 T HA -0.207 4.161 4.350 0.030 0.000 0.267 101 T C 1.791 176.418 174.700 -0.121 0.000 1.039 101 T CA 1.573 63.559 62.100 -0.190 0.000 1.142 101 T CB -0.203 68.537 68.868 -0.212 0.000 0.866 101 T HN 0.263 nan 8.240 nan 0.000 0.444 102 E N 1.685 121.828 120.200 -0.094 0.000 2.058 102 E HA -0.060 4.308 4.350 0.030 0.000 0.194 102 E C 2.205 178.791 176.600 -0.025 0.000 0.997 102 E CA 1.530 57.895 56.400 -0.057 0.000 0.801 102 E CB -0.625 29.047 29.700 -0.047 0.000 0.746 102 E HN 0.426 nan 8.360 nan 0.000 0.450 103 A N 0.775 123.588 122.820 -0.011 0.000 1.902 103 A HA -0.009 4.329 4.320 0.030 0.000 0.217 103 A C 2.468 180.106 177.584 0.090 0.000 1.181 103 A CA 2.157 54.221 52.037 0.046 0.000 0.623 103 A CB -1.085 17.946 19.000 0.051 0.000 0.818 103 A HN 0.392 nan 8.150 nan 0.000 0.443 104 A N -0.308 122.541 122.820 0.048 0.000 1.908 104 A HA -0.180 4.158 4.320 0.030 0.000 0.218 104 A C 2.266 179.900 177.584 0.084 0.000 1.181 104 A CA 1.528 53.639 52.037 0.125 0.000 0.627 104 A CB -0.490 18.426 19.000 -0.139 0.000 0.818 104 A HN 0.528 nan 8.150 nan 0.000 0.445 105 R N -0.587 119.898 120.500 -0.026 0.000 2.073 105 R HA -0.169 4.189 4.340 0.030 0.000 0.234 105 R C 2.474 178.752 176.300 -0.037 0.000 1.134 105 R CA 1.820 57.876 56.100 -0.075 0.000 0.952 105 R CB -0.419 29.832 30.300 -0.082 0.000 0.850 105 R HN 0.731 nan 8.270 nan 0.000 0.433 106 Q N -0.021 119.782 119.800 0.006 0.000 2.084 106 Q HA -0.110 4.248 4.340 0.030 0.000 0.202 106 Q C 2.216 178.246 176.000 0.049 0.000 0.978 106 Q CA 1.408 57.220 55.803 0.015 0.000 0.844 106 Q CB -0.065 28.704 28.738 0.051 0.000 0.898 106 Q HN 0.151 nan 8.270 nan 0.000 0.426 107 V N 0.860 120.870 119.914 0.160 0.000 2.358 107 V HA -0.217 3.921 4.120 0.030 0.000 0.246 107 V C 2.319 178.497 176.094 0.141 0.000 1.047 107 V CA 1.465 63.931 62.300 0.276 0.000 1.035 107 V CB -0.519 31.509 31.823 0.342 0.000 0.658 107 V HN 0.299 nan 8.190 nan 0.000 0.452 108 R N 0.333 120.881 120.500 0.080 0.000 2.096 108 R HA -0.165 4.194 4.340 0.030 0.000 0.240 108 R C 2.371 178.631 176.300 -0.067 0.000 1.139 108 R CA 1.801 57.894 56.100 -0.012 0.000 0.952 108 R CB -1.059 29.146 30.300 -0.159 0.000 0.854 108 R HN 0.581 nan 8.270 nan 0.000 0.436 109 G N 0.128 108.867 108.800 -0.102 0.000 2.498 109 G HA2 -0.216 3.762 3.960 0.030 0.000 0.219 109 G HA3 -0.216 3.762 3.960 0.030 0.000 0.219 109 G C 1.357 176.137 174.900 -0.200 0.000 1.119 109 G CA 0.195 45.215 45.100 -0.133 0.000 0.766 109 G HN 0.320 nan 8.290 nan 0.000 0.552 110 R N -0.920 119.403 120.500 -0.295 0.000 2.362 110 R HA 0.263 4.621 4.340 0.030 0.000 0.227 110 R C 0.597 176.684 176.300 -0.355 0.000 0.905 110 R CA 0.274 56.038 56.100 -0.560 0.000 1.067 110 R CB 0.135 29.628 30.300 -1.345 0.000 1.078 110 R HN 0.491 nan 8.270 nan 0.000 0.516 111 C N -2.774 116.475 119.300 -0.086 0.000 3.213 111 C HA 0.532 5.010 4.460 0.030 0.000 0.319 111 C C 1.239 176.260 174.990 0.052 0.000 1.386 111 C CA -1.112 57.947 59.018 0.067 0.000 1.494 111 C CB 2.249 30.112 27.740 0.205 0.000 1.905 111 C HN 0.278 nan 8.230 nan 0.000 0.456 112 R N 0.143 120.698 120.500 0.092 0.000 2.075 112 R HA 0.391 4.749 4.340 0.030 0.000 0.220 112 R C -0.286 176.065 176.300 0.084 0.000 1.118 112 R CA 1.163 57.316 56.100 0.089 0.000 0.986 112 R CB 0.059 30.448 30.300 0.148 0.000 0.884 112 R HN 0.705 nan 8.270 nan 0.000 0.439 113 V N 3.742 123.727 119.914 0.118 0.000 2.409 113 V HA 0.405 4.543 4.120 0.030 0.000 0.290 113 V C -2.512 173.596 176.094 0.022 0.000 1.017 113 V CA -1.929 60.422 62.300 0.084 0.000 0.841 113 V CB 1.712 33.604 31.823 0.115 0.000 1.003 113 V HN 0.256 nan 8.190 nan 0.000 0.426 114 P HA 0.406 nan 4.420 nan 0.000 0.288 114 P C -0.997 176.007 177.300 -0.494 0.000 1.267 114 P CA -0.378 62.565 63.100 -0.262 0.000 0.815 114 P CB 2.296 33.835 31.700 -0.267 0.000 0.989 115 V N 4.637 124.225 119.914 -0.543 0.000 2.378 115 V HA 0.345 4.483 4.120 0.030 0.000 0.288 115 V C -0.210 175.581 176.094 -0.506 0.000 1.016 115 V CA -0.386 61.642 62.300 -0.455 0.000 0.840 115 V CB 0.510 32.162 31.823 -0.286 0.000 0.994 115 V HN 0.377 nan 8.190 nan 0.000 0.431 116 F N 5.284 125.235 119.950 0.000 0.000 2.415 116 F HA 0.574 5.120 4.527 0.031 0.000 0.348 116 F C 0.136 175.928 175.800 -0.014 0.000 1.119 116 F CA -0.734 57.277 58.000 0.019 0.000 1.069 116 F CB 1.291 40.357 39.000 0.110 0.000 1.124 116 F HN 0.204 nan 8.300 nan 0.000 0.472 117 L N 4.180 125.491 121.223 0.146 0.000 2.277 117 L HA 0.504 4.862 4.340 0.030 0.000 0.284 117 L C 0.666 177.604 176.870 0.113 0.000 1.028 117 L CA -0.551 54.337 54.840 0.080 0.000 0.835 117 L CB 0.748 42.814 42.059 0.011 0.000 1.215 117 L HN 0.771 nan 8.230 nan 0.000 0.425 118 G N 1.472 110.339 108.800 0.112 0.000 2.588 118 G HA2 0.619 4.598 3.960 0.030 0.000 0.281 118 G HA3 0.619 4.598 3.960 0.030 0.000 0.281 118 G C 0.115 175.073 174.900 0.096 0.000 1.236 118 G CA 0.116 45.281 45.100 0.108 0.000 0.969 118 G HN 0.903 nan 8.290 nan 0.000 0.504 119 G N -0.602 108.254 108.800 0.093 0.000 2.692 119 G HA2 0.282 4.260 3.960 0.030 0.000 0.686 119 G HA3 0.282 4.260 3.960 0.030 0.000 0.686 119 G C -0.374 174.606 174.900 0.132 0.000 1.243 119 G CA 0.183 45.363 45.100 0.133 0.000 0.782 119 G HN 1.263 nan 8.290 nan 0.000 0.625 120 D N -0.909 119.601 120.400 0.182 0.000 2.398 120 D HA 0.334 4.992 4.640 0.030 0.000 0.247 120 D C 1.219 177.647 176.300 0.213 0.000 1.227 120 D CA -0.087 54.018 54.000 0.174 0.000 0.980 120 D CB 0.419 41.325 40.800 0.176 0.000 1.106 120 D HN 0.630 nan 8.370 nan 0.000 0.493 121 H N -1.289 117.857 119.070 0.126 0.000 2.518 121 H HA -0.124 4.452 4.556 0.034 0.000 0.289 121 H C 1.824 177.173 175.328 0.036 0.000 1.051 121 H CA 0.963 57.069 56.048 0.098 0.000 1.280 121 H CB 0.326 30.158 29.762 0.117 0.000 1.380 121 H HN 0.476 nan 8.280 nan 0.000 0.566 122 S N 0.100 115.934 115.700 0.223 0.000 2.442 122 S HA -0.153 4.335 4.470 0.030 0.000 0.236 122 S C 2.263 176.872 174.600 0.015 0.000 1.007 122 S CA 1.072 59.351 58.200 0.132 0.000 0.965 122 S CB -0.874 62.484 63.200 0.263 0.000 0.773 122 S HN 0.394 nan 8.310 nan 0.000 0.504 123 V N -0.257 119.675 119.914 0.030 0.000 2.759 123 V HA -0.029 4.110 4.120 0.030 0.000 0.256 123 V C 2.156 178.184 176.094 -0.110 0.000 1.080 123 V CA 1.810 64.052 62.300 -0.097 0.000 1.101 123 V CB -1.453 30.352 31.823 -0.030 0.000 0.698 123 V HN 0.473 nan 8.190 nan 0.000 0.477 124 S N -0.171 115.517 115.700 -0.020 0.000 2.419 124 S HA -0.130 4.358 4.470 0.030 0.000 0.233 124 S C 1.642 176.130 174.600 -0.187 0.000 1.016 124 S CA 1.800 59.965 58.200 -0.058 0.000 0.974 124 S CB -0.579 62.593 63.200 -0.046 0.000 0.786 124 S HN 0.874 nan 8.310 nan 0.000 0.492 125 Y N 3.901 123.998 120.300 -0.338 0.000 2.109 125 Y HA -0.015 4.557 4.550 0.036 0.000 0.285 125 Y C -1.031 174.685 175.900 -0.307 0.000 1.131 125 Y CA 0.786 58.688 58.100 -0.329 0.000 1.121 125 Y CB -1.562 36.704 38.460 -0.324 0.000 0.987 125 Y HN 0.164 nan 8.280 nan 0.000 0.495 126 P HA -0.144 nan 4.420 nan 0.000 0.220 126 P C 1.814 178.848 177.300 -0.444 0.000 1.148 126 P CA 1.137 63.787 63.100 -0.750 0.000 0.803 126 P CB 0.030 31.350 31.700 -0.632 0.000 0.782 127 L N -0.400 120.601 121.223 -0.370 0.000 2.027 127 L HA -0.069 4.289 4.340 0.030 0.000 0.206 127 L C 2.731 179.519 176.870 -0.137 0.000 1.074 127 L CA 1.534 56.165 54.840 -0.348 0.000 0.745 127 L CB -1.780 40.043 42.059 -0.394 0.000 0.898 127 L HN -0.106 nan 8.230 nan 0.000 0.433 128 L N -1.142 119.948 121.223 -0.221 0.000 2.131 128 L HA -0.215 4.144 4.340 0.030 0.000 0.210 128 L C 2.609 179.496 176.870 0.028 0.000 1.092 128 L CA 0.862 55.594 54.840 -0.180 0.000 0.759 128 L CB -0.398 41.510 42.059 -0.252 0.000 0.903 128 L HN 0.254 nan 8.230 nan 0.000 0.435 129 R N -0.116 120.328 120.500 -0.093 0.000 2.200 129 R HA -0.137 4.222 4.340 0.030 0.000 0.234 129 R C 2.138 178.418 176.300 -0.034 0.000 1.127 129 R CA 1.133 57.183 56.100 -0.084 0.000 0.989 129 R CB -0.374 29.790 30.300 -0.227 0.000 0.869 129 R HN 0.334 nan 8.270 nan 0.000 0.459 130 A N -0.090 122.721 122.820 -0.015 0.000 2.209 130 A HA -0.035 4.304 4.320 0.030 0.000 0.212 130 A C 0.770 178.202 177.584 -0.254 0.000 1.158 130 A CA 0.688 52.647 52.037 -0.130 0.000 0.742 130 A CB -0.073 18.814 19.000 -0.188 0.000 0.790 130 A HN 0.195 nan 8.150 nan 0.000 0.472 131 F N -1.385 118.541 119.950 -0.041 0.000 2.735 131 F HA 0.402 4.948 4.527 0.032 0.000 0.304 131 F C 1.857 177.652 175.800 -0.008 0.000 1.119 131 F CA -0.179 57.818 58.000 -0.005 0.000 1.280 131 F CB -0.073 38.923 39.000 -0.007 0.000 0.994 131 F HN 0.179 nan 8.300 nan 0.000 0.520 132 A N 0.233 123.114 122.820 0.102 0.000 2.178 132 A HA -0.174 4.164 4.320 0.030 0.000 0.218 132 A C 2.006 179.625 177.584 0.060 0.000 1.157 132 A CA 1.878 53.958 52.037 0.072 0.000 0.689 132 A CB -0.609 18.412 19.000 0.035 0.000 0.787 132 A HN 0.509 nan 8.150 nan 0.000 0.465 133 D N -0.790 119.640 120.400 0.050 0.000 2.360 133 D HA 0.056 4.715 4.640 0.030 0.000 0.210 133 D C -0.030 176.306 176.300 0.060 0.000 1.047 133 D CA 0.039 54.061 54.000 0.037 0.000 0.854 133 D CB -0.170 40.634 40.800 0.006 0.000 0.936 133 D HN 0.137 nan 8.370 nan 0.000 0.514 134 V N 4.120 124.096 119.914 0.103 0.000 2.439 134 V HA 0.156 4.294 4.120 0.030 0.000 0.271 134 V C -1.888 174.265 176.094 0.097 0.000 1.040 134 V CA -1.139 61.233 62.300 0.119 0.000 1.002 134 V CB 0.892 32.833 31.823 0.197 0.000 1.000 134 V HN 0.122 nan 8.190 nan 0.000 0.477 135 P HA 0.101 nan 4.420 nan 0.000 0.271 135 P C -0.214 177.139 177.300 0.089 0.000 1.216 135 P CA 0.049 63.190 63.100 0.069 0.000 0.771 135 P CB 0.538 32.268 31.700 0.049 0.000 0.864 136 D N -0.276 120.185 120.400 0.101 0.000 2.697 136 D HA -0.190 4.468 4.640 0.030 0.000 0.235 136 D C 0.260 176.705 176.300 0.242 0.000 1.167 136 D CA 0.661 54.752 54.000 0.152 0.000 0.656 136 D CB -0.920 39.969 40.800 0.148 0.000 1.025 136 D HN 0.318 nan 8.370 nan 0.000 0.419 137 L N 1.617 122.944 121.223 0.173 0.000 2.462 137 L HA 0.092 4.450 4.340 0.030 0.000 0.272 137 L C 0.294 177.282 176.870 0.197 0.000 1.166 137 L CA 0.523 55.468 54.840 0.175 0.000 0.880 137 L CB 0.453 42.578 42.059 0.112 0.000 1.142 137 L HN 0.109 nan 8.230 nan 0.000 0.473 138 H N 3.906 122.988 119.070 0.020 0.000 2.529 138 H HA 0.550 5.125 4.556 0.032 0.000 0.348 138 H C -1.034 174.298 175.328 0.008 0.000 1.152 138 H CA -1.080 54.984 56.048 0.028 0.000 1.202 138 H CB 2.072 31.845 29.762 0.018 0.000 1.562 138 H HN 0.405 nan 8.280 nan 0.000 0.515 139 V N 3.574 123.532 119.914 0.074 0.000 2.495 139 V HA 0.153 4.291 4.120 0.030 0.000 0.298 139 V C -0.222 175.894 176.094 0.037 0.000 1.031 139 V CA -0.720 61.623 62.300 0.071 0.000 0.871 139 V CB 2.012 33.844 31.823 0.016 0.000 0.988 139 V HN 0.435 nan 8.190 nan 0.000 0.432 140 V N 5.331 125.320 119.914 0.125 0.000 2.328 140 V HA 0.422 4.560 4.120 0.030 0.000 0.278 140 V C -0.076 176.114 176.094 0.159 0.000 1.021 140 V CA -0.352 62.044 62.300 0.161 0.000 0.838 140 V CB 1.403 33.432 31.823 0.343 0.000 0.999 140 V HN 0.932 nan 8.190 nan 0.000 0.447 141 Q N 5.484 125.291 119.800 0.012 0.000 2.322 141 Q HA 0.591 4.950 4.340 0.030 0.000 0.265 141 Q C -1.630 174.375 176.000 0.008 0.000 0.985 141 Q CA -0.680 55.130 55.803 0.011 0.000 0.849 141 Q CB 1.713 30.328 28.738 -0.205 0.000 1.274 141 Q HN 0.693 nan 8.270 nan 0.000 0.449 142 L N 4.048 125.290 121.223 0.032 0.000 2.272 142 L HA 0.581 4.939 4.340 0.030 0.000 0.289 142 L C -0.509 176.375 176.870 0.024 0.000 1.032 142 L CA -0.382 54.425 54.840 -0.056 0.000 0.810 142 L CB 1.192 43.152 42.059 -0.166 0.000 1.205 142 L HN 0.703 nan 8.230 nan 0.000 0.422 143 D N 1.302 121.711 120.400 0.015 0.000 2.685 143 D HA 0.282 4.940 4.640 0.030 0.000 0.236 143 D C -0.160 176.163 176.300 0.038 0.000 1.233 143 D CA -0.308 53.761 54.000 0.114 0.000 0.760 143 D CB 2.171 43.124 40.800 0.255 0.000 1.410 143 D HN 0.428 nan 8.370 nan 0.000 0.439 144 A N 1.426 124.241 122.820 -0.009 0.000 2.132 144 A HA 0.153 4.491 4.320 0.030 0.000 0.213 144 A C 0.193 177.569 177.584 -0.348 0.000 1.154 144 A CA 0.946 52.848 52.037 -0.226 0.000 0.753 144 A CB -0.231 18.532 19.000 -0.396 0.000 0.826 144 A HN 0.529 nan 8.150 nan 0.000 0.469 145 H N -2.613 116.525 119.070 0.114 0.000 2.621 145 H HA 0.499 5.070 4.556 0.025 0.000 0.360 145 H C 0.479 175.911 175.328 0.173 0.000 1.163 145 H CA -0.803 55.303 56.048 0.095 0.000 1.194 145 H CB 1.405 31.195 29.762 0.048 0.000 1.649 145 H HN 0.017 nan 8.280 nan 0.000 0.532 146 L N 0.619 122.043 121.223 0.335 0.000 2.131 146 L HA 0.010 4.369 4.340 0.030 0.000 0.206 146 L C 0.013 177.052 176.870 0.281 0.000 1.087 146 L CA 1.249 56.251 54.840 0.269 0.000 0.767 146 L CB -0.355 41.883 42.059 0.300 0.000 0.917 146 L HN 0.755 nan 8.230 nan 0.000 0.441 147 D N -1.259 119.308 120.400 0.279 0.000 2.723 147 D HA -0.292 4.367 4.640 0.030 0.000 0.236 147 D C 0.088 176.604 176.300 0.360 0.000 1.138 147 D CA 0.874 55.025 54.000 0.252 0.000 0.676 147 D CB -1.643 39.282 40.800 0.209 0.000 1.069 147 D HN 0.354 nan 8.370 nan 0.000 0.430 148 F N 0.130 120.155 119.950 0.125 0.000 2.764 148 F HA 0.162 4.697 4.527 0.014 0.000 0.310 148 F C 0.663 176.487 175.800 0.040 0.000 1.124 148 F CA -0.040 58.021 58.000 0.103 0.000 1.252 148 F CB 0.750 39.817 39.000 0.113 0.000 1.010 148 F HN -0.279 nan 8.300 nan 0.000 0.518 149 T N 0.560 115.122 114.554 0.014 0.000 2.918 149 T HA -0.002 4.366 4.350 0.030 0.000 0.302 149 T C 0.901 175.495 174.700 -0.176 0.000 1.045 149 T CA 0.149 62.217 62.100 -0.054 0.000 1.114 149 T CB 1.232 70.087 68.868 -0.021 0.000 0.965 149 T HN 0.228 nan 8.240 nan 0.000 0.540 150 D N 1.476 121.773 120.400 -0.171 0.000 2.165 150 D HA 0.011 4.669 4.640 0.030 0.000 0.213 150 D C 0.391 176.567 176.300 -0.208 0.000 0.983 150 D CA 1.051 54.921 54.000 -0.217 0.000 0.881 150 D CB 0.316 41.010 40.800 -0.177 0.000 1.028 150 D HN 0.499 nan 8.370 nan 0.000 0.457 151 T N 0.002 114.463 114.554 -0.156 0.000 2.861 151 T HA 0.530 4.899 4.350 0.030 0.000 0.287 151 T C -0.659 173.981 174.700 -0.100 0.000 1.003 151 T CA -0.719 61.291 62.100 -0.150 0.000 0.977 151 T CB 2.454 71.237 68.868 -0.142 0.000 0.996 151 T HN -0.021 nan 8.240 nan 0.000 0.448 152 R N 2.221 122.667 120.500 -0.090 0.000 2.564 152 R HA 0.331 4.689 4.340 0.030 0.000 0.284 152 R C -0.705 175.567 176.300 -0.046 0.000 1.031 152 R CA -0.513 55.553 56.100 -0.057 0.000 0.904 152 R CB 0.670 30.944 30.300 -0.043 0.000 1.199 152 R HN 0.856 nan 8.270 nan 0.000 0.443 153 N N 3.518 122.197 118.700 -0.035 0.000 2.707 153 N HA -0.222 4.536 4.740 0.030 0.000 0.253 153 N C -1.021 174.472 175.510 -0.028 0.000 0.998 153 N CA 1.350 54.385 53.050 -0.025 0.000 0.751 153 N CB -0.672 37.808 38.487 -0.011 0.000 0.920 153 N HN 0.840 nan 8.380 nan 0.000 0.539 154 D N -2.674 117.700 120.400 -0.044 0.000 3.012 154 D HA -0.206 4.452 4.640 0.030 0.000 0.222 154 D C -0.144 176.113 176.300 -0.071 0.000 1.167 154 D CA 1.869 55.837 54.000 -0.053 0.000 0.854 154 D CB -0.992 39.789 40.800 -0.032 0.000 1.107 154 D HN 0.573 nan 8.370 nan 0.000 0.421 155 T N -1.216 113.281 114.554 -0.094 0.000 2.903 155 T HA 0.318 4.687 4.350 0.030 0.000 0.299 155 T C 0.546 175.086 174.700 -0.267 0.000 1.093 155 T CA -0.604 61.407 62.100 -0.147 0.000 1.002 155 T CB 1.829 70.678 68.868 -0.032 0.000 1.127 155 T HN -0.227 nan 8.240 nan 0.000 0.488 156 K N 1.855 121.921 120.400 -0.556 0.000 2.361 156 K HA 0.131 4.469 4.320 0.030 0.000 0.194 156 K C 0.448 176.665 176.600 -0.637 0.000 1.032 156 K CA 0.315 56.143 56.287 -0.765 0.000 1.048 156 K CB 0.364 32.117 32.500 -1.244 0.000 0.842 156 K HN 0.704 nan 8.250 nan 0.000 0.526 157 W N 2.384 123.701 121.300 0.028 0.000 3.102 157 W HA 0.104 4.788 4.660 0.039 0.000 0.401 157 W C 0.831 177.415 176.519 0.107 0.000 1.070 157 W CA -0.768 56.637 57.345 0.099 0.000 1.921 157 W CB 0.072 29.690 29.460 0.262 0.000 1.118 157 W HN -0.143 nan 8.180 nan 0.000 0.647 158 S N 1.355 117.168 115.700 0.188 0.000 2.617 158 S HA -0.042 4.446 4.470 0.030 0.000 0.259 158 S C 1.336 176.016 174.600 0.133 0.000 1.301 158 S CA -0.060 58.231 58.200 0.152 0.000 0.984 158 S CB 0.575 63.813 63.200 0.064 0.000 0.954 158 S HN 0.340 nan 8.310 nan 0.000 0.572 159 N N 0.152 118.926 118.700 0.124 0.000 2.521 159 N HA -0.009 4.749 4.740 0.030 0.000 0.188 159 N C 0.619 176.158 175.510 0.048 0.000 1.146 159 N CA 0.408 53.528 53.050 0.117 0.000 0.893 159 N CB -0.557 38.024 38.487 0.156 0.000 0.975 159 N HN 0.431 nan 8.380 nan 0.000 0.451 160 S N -0.922 114.789 115.700 0.019 0.000 2.556 160 S HA 0.178 4.666 4.470 0.030 0.000 0.216 160 S C 0.827 175.420 174.600 -0.011 0.000 0.970 160 S CA -0.343 57.860 58.200 0.004 0.000 0.912 160 S CB 0.263 63.457 63.200 -0.010 0.000 0.790 160 S HN 0.354 nan 8.310 nan 0.000 0.504 161 S N 1.524 117.193 115.700 -0.051 0.000 2.666 161 S HA 0.155 4.643 4.470 0.030 0.000 0.239 161 S C -1.340 173.146 174.600 -0.189 0.000 1.031 161 S CA -0.434 57.692 58.200 -0.124 0.000 1.015 161 S CB 0.044 63.145 63.200 -0.165 0.000 0.981 161 S HN 0.379 nan 8.310 nan 0.000 0.547 162 P HA -0.164 nan 4.420 nan 0.000 0.216 162 P C 0.872 177.911 177.300 -0.435 0.000 1.157 162 P CA 1.469 64.349 63.100 -0.366 0.000 0.880 162 P CB -0.244 31.129 31.700 -0.544 0.000 0.791 163 F N -0.634 119.309 119.950 -0.012 0.000 2.456 163 F HA 0.041 4.583 4.527 0.025 0.000 0.298 163 F C 2.854 178.692 175.800 0.063 0.000 1.104 163 F CA 0.334 58.398 58.000 0.107 0.000 1.435 163 F CB -0.619 38.521 39.000 0.232 0.000 1.078 163 F HN -0.174 nan 8.300 nan 0.000 0.546 164 R N 0.912 121.308 120.500 -0.173 0.000 2.062 164 R HA -0.014 4.344 4.340 0.030 0.000 0.229 164 R C 2.250 178.316 176.300 -0.389 0.000 1.128 164 R CA 1.242 56.920 56.100 -0.702 0.000 0.960 164 R CB -0.315 29.500 30.300 -0.809 0.000 0.855 164 R HN -0.092 nan 8.270 nan 0.000 0.432 165 R N 0.273 120.523 120.500 -0.417 0.000 2.081 165 R HA 0.006 4.365 4.340 0.030 0.000 0.235 165 R C 2.117 178.178 176.300 -0.399 0.000 1.131 165 R CA 1.503 57.241 56.100 -0.604 0.000 0.960 165 R CB -1.026 28.558 30.300 -1.194 0.000 0.856 165 R HN 0.357 nan 8.270 nan 0.000 0.436 166 A N 0.556 123.286 122.820 -0.149 0.000 1.877 166 A HA -0.186 4.152 4.320 0.030 0.000 0.216 166 A C 2.657 180.318 177.584 0.128 0.000 1.186 166 A CA 1.690 53.818 52.037 0.151 0.000 0.620 166 A CB -0.964 18.129 19.000 0.156 0.000 0.822 166 A HN 0.407 nan 8.150 nan 0.000 0.443 167 C N 0.231 119.612 119.300 0.136 0.000 2.425 167 C HA -0.094 4.384 4.460 0.030 0.000 0.277 167 C C 2.664 177.706 174.990 0.087 0.000 1.280 167 C CA 1.164 60.283 59.018 0.168 0.000 1.744 167 C CB -1.287 26.646 27.740 0.322 0.000 1.989 167 C HN 0.840 nan 8.230 nan 0.000 0.491 168 E N 1.233 121.440 120.200 0.012 0.000 2.347 168 E HA -0.014 4.354 4.350 0.030 0.000 0.196 168 E C 1.787 178.410 176.600 0.037 0.000 1.008 168 E CA 1.275 57.674 56.400 -0.001 0.000 0.852 168 E CB -0.176 29.485 29.700 -0.065 0.000 0.783 168 E HN 0.609 nan 8.360 nan 0.000 0.505 169 A N 1.126 123.992 122.820 0.077 0.000 2.169 169 A HA 0.272 4.610 4.320 0.030 0.000 0.210 169 A C 0.933 178.577 177.584 0.100 0.000 1.168 169 A CA -0.129 51.979 52.037 0.117 0.000 0.813 169 A CB 0.285 19.424 19.000 0.232 0.000 0.861 169 A HN 0.153 nan 8.150 nan 0.000 0.481 170 L N 0.905 122.187 121.223 0.098 0.000 2.417 170 L HA 0.312 4.670 4.340 0.030 0.000 0.259 170 L C -1.869 175.049 176.870 0.080 0.000 1.023 170 L CA -1.673 53.219 54.840 0.086 0.000 0.901 170 L CB 2.001 44.115 42.059 0.092 0.000 1.227 170 L HN 0.056 nan 8.230 nan 0.000 0.454 171 P HA -0.138 nan 4.420 nan 0.000 0.225 171 P C 0.703 178.041 177.300 0.063 0.000 1.148 171 P CA 1.057 64.193 63.100 0.060 0.000 0.779 171 P CB 0.135 31.863 31.700 0.047 0.000 0.780 172 N N 0.141 118.881 118.700 0.066 0.000 2.494 172 N HA -0.066 4.693 4.740 0.030 0.000 0.182 172 N C 0.756 176.312 175.510 0.077 0.000 1.076 172 N CA 0.076 53.168 53.050 0.070 0.000 0.908 172 N CB -0.761 37.770 38.487 0.073 0.000 0.967 172 N HN 0.238 nan 8.380 nan 0.000 0.449 173 L N 2.671 123.941 121.223 0.078 0.000 2.356 173 L HA 0.112 4.470 4.340 0.030 0.000 0.282 173 L C 1.235 178.144 176.870 0.066 0.000 1.132 173 L CA -0.374 54.508 54.840 0.069 0.000 0.923 173 L CB 0.691 42.802 42.059 0.087 0.000 1.278 173 L HN -0.008 nan 8.230 nan 0.000 0.436 174 V N 0.968 120.899 119.914 0.028 0.000 3.406 174 V HA 0.170 4.309 4.120 0.030 0.000 0.263 174 V C 0.613 176.705 176.094 -0.003 0.000 1.172 174 V CA 0.319 62.632 62.300 0.021 0.000 1.140 174 V CB -0.552 31.283 31.823 0.021 0.000 0.784 174 V HN 0.769 nan 8.190 nan 0.000 0.467 175 H N -0.573 118.304 119.070 -0.321 0.000 3.085 175 H HA 0.614 5.190 4.556 0.034 0.000 0.356 175 H C -1.995 173.018 175.328 -0.526 0.000 1.178 175 H CA -0.702 55.089 56.048 -0.428 0.000 1.214 175 H CB 2.380 31.712 29.762 -0.716 0.000 1.881 175 H HN 0.237 nan 8.280 nan 0.000 0.538 176 I N 3.244 123.112 120.570 -1.170 0.000 2.533 176 I HA 0.181 4.369 4.170 0.030 0.000 0.290 176 I C -0.397 175.302 176.117 -0.696 0.000 1.056 176 I CA -0.527 60.255 61.300 -0.863 0.000 1.057 176 I CB 2.348 39.685 38.000 -1.105 0.000 1.240 176 I HN 0.435 nan 8.210 nan 0.000 0.423 177 T N 3.634 118.025 114.554 -0.272 0.000 2.791 177 T HA 0.383 4.751 4.350 0.030 0.000 0.288 177 T C -0.246 174.370 174.700 -0.139 0.000 0.999 177 T CA -0.434 61.600 62.100 -0.109 0.000 0.952 177 T CB 1.182 70.103 68.868 0.088 0.000 0.938 177 T HN 0.464 nan 8.240 nan 0.000 0.444 178 T N 3.274 117.736 114.554 -0.154 0.000 2.770 178 T HA 0.570 4.938 4.350 0.030 0.000 0.283 178 T C -0.162 174.494 174.700 -0.074 0.000 0.988 178 T CA -0.586 61.439 62.100 -0.126 0.000 0.957 178 T CB 1.053 69.836 68.868 -0.142 0.000 0.930 178 T HN 0.331 nan 8.240 nan 0.000 0.443 179 V N 2.014 121.891 119.914 -0.062 0.000 2.555 179 V HA 0.809 4.947 4.120 0.030 0.000 0.302 179 V C 1.052 177.100 176.094 -0.077 0.000 1.038 179 V CA -0.277 61.984 62.300 -0.066 0.000 0.887 179 V CB 1.184 32.963 31.823 -0.074 0.000 0.991 179 V HN 1.162 nan 8.190 nan 0.000 0.434 180 G N 3.580 112.340 108.800 -0.067 0.000 2.184 180 G HA2 -0.160 3.818 3.960 0.030 0.000 0.206 180 G HA3 -0.160 3.818 3.960 0.030 0.000 0.206 180 G C 0.025 174.909 174.900 -0.027 0.000 0.995 180 G CA -0.374 44.683 45.100 -0.072 0.000 0.651 180 G HN 0.586 nan 8.290 nan 0.000 0.511 181 L N 1.306 122.537 121.223 0.013 0.000 2.559 181 L HA 0.406 4.764 4.340 0.030 0.000 0.282 181 L C 1.205 178.161 176.870 0.144 0.000 1.232 181 L CA 0.781 55.693 54.840 0.119 0.000 0.885 181 L CB 0.199 42.330 42.059 0.120 0.000 1.131 181 L HN 0.655 nan 8.230 nan 0.000 0.498 182 R N 1.990 122.646 120.500 0.260 0.000 2.728 182 R HA 0.812 5.170 4.340 0.030 0.000 0.274 182 R C -0.696 175.713 176.300 0.182 0.000 1.032 182 R CA -0.550 55.675 56.100 0.209 0.000 0.866 182 R CB 1.647 31.982 30.300 0.059 0.000 1.263 182 R HN 0.739 nan 8.270 nan 0.000 0.475 183 G N -0.066 108.839 108.800 0.175 0.000 2.357 183 G HA2 0.054 4.032 3.960 0.030 0.000 0.643 183 G HA3 0.054 4.032 3.960 0.030 0.000 0.643 183 G C -0.218 174.764 174.900 0.138 0.000 1.358 183 G CA -0.466 44.668 45.100 0.056 0.000 0.986 183 G HN 0.449 nan 8.290 nan 0.000 0.620 184 L N -0.640 120.614 121.223 0.052 0.000 2.209 184 L HA 0.259 4.618 4.340 0.030 0.000 0.207 184 L C 1.731 178.657 176.870 0.093 0.000 1.094 184 L CA 0.742 55.627 54.840 0.075 0.000 0.790 184 L CB 0.013 42.092 42.059 0.033 0.000 0.932 184 L HN 0.484 nan 8.230 nan 0.000 0.447 185 R N -0.177 120.323 120.500 0.000 0.000 2.494 185 R HA 0.493 4.851 4.340 0.030 0.000 0.305 185 R C -1.795 174.400 176.300 -0.175 0.000 0.959 185 R CA -0.464 55.631 56.100 -0.009 0.000 0.864 185 R CB 1.470 31.743 30.300 -0.044 0.000 1.159 185 R HN -0.202 nan 8.270 nan 0.000 0.446 186 F N 1.096 121.066 119.950 0.033 0.000 2.578 186 F HA 0.176 4.703 4.527 0.000 0.000 0.311 186 F C -0.084 175.737 175.800 0.036 0.000 1.094 186 F CA -0.877 57.148 58.000 0.043 0.000 0.923 186 F CB 1.873 40.892 39.000 0.032 0.000 1.230 186 F HN 0.414 nan 8.300 nan 0.000 0.450 187 D N 5.229 125.751 120.400 0.203 0.000 2.342 187 D HA 0.118 4.776 4.640 0.030 0.000 0.260 187 D C -1.452 174.932 176.300 0.140 0.000 1.278 187 D CA -2.031 52.046 54.000 0.129 0.000 0.910 187 D CB 1.177 42.038 40.800 0.101 0.000 1.079 187 D HN 0.155 nan 8.370 nan 0.000 0.496 188 P HA -0.191 nan 4.420 nan 0.000 0.216 188 P C 1.124 178.461 177.300 0.062 0.000 1.150 188 P CA 0.772 63.917 63.100 0.075 0.000 0.837 188 P CB 0.490 32.220 31.700 0.050 0.000 0.786 189 E N 0.427 120.660 120.200 0.055 0.000 2.106 189 E HA -0.120 4.248 4.350 0.030 0.000 0.192 189 E C 2.007 178.656 176.600 0.082 0.000 0.984 189 E CA 1.274 57.701 56.400 0.045 0.000 0.806 189 E CB -0.448 29.263 29.700 0.018 0.000 0.750 189 E HN 0.117 nan 8.360 nan 0.000 0.458 190 A N 0.606 123.496 122.820 0.117 0.000 1.898 190 A HA -0.093 4.245 4.320 0.030 0.000 0.216 190 A C 2.561 180.292 177.584 0.245 0.000 1.181 190 A CA 1.395 53.564 52.037 0.220 0.000 0.620 190 A CB -0.663 18.469 19.000 0.220 0.000 0.819 190 A HN 0.171 nan 8.150 nan 0.000 0.442 191 V N 0.029 120.034 119.914 0.152 0.000 2.295 191 V HA -0.262 3.876 4.120 0.030 0.000 0.246 191 V C 3.072 179.181 176.094 0.025 0.000 1.049 191 V CA 2.015 64.358 62.300 0.071 0.000 1.024 191 V CB -1.308 30.535 31.823 0.034 0.000 0.648 191 V HN 0.606 nan 8.190 nan 0.000 0.447 192 A N -0.021 122.820 122.820 0.036 0.000 1.902 192 A HA -0.133 4.206 4.320 0.030 0.000 0.217 192 A C 2.420 180.013 177.584 0.016 0.000 1.181 192 A CA 2.192 54.236 52.037 0.011 0.000 0.623 192 A CB -0.808 18.201 19.000 0.015 0.000 0.818 192 A HN 0.585 nan 8.150 nan 0.000 0.443 193 A N -0.251 122.621 122.820 0.086 0.000 1.902 193 A HA 0.181 4.519 4.320 0.030 0.000 0.217 193 A C 2.495 180.122 177.584 0.072 0.000 1.181 193 A CA 2.051 54.176 52.037 0.146 0.000 0.623 193 A CB -0.953 18.210 19.000 0.272 0.000 0.818 193 A HN 1.026 nan 8.150 nan 0.000 0.443 194 A N -0.148 122.624 122.820 -0.080 0.000 1.873 194 A HA -0.135 4.203 4.320 0.030 0.000 0.215 194 A C 2.245 179.573 177.584 -0.426 0.000 1.186 194 A CA 1.428 53.102 52.037 -0.605 0.000 0.616 194 A CB -0.458 18.193 19.000 -0.580 0.000 0.823 194 A HN 0.540 nan 8.150 nan 0.000 0.442 195 R N -0.468 119.905 120.500 -0.213 0.000 2.081 195 R HA -0.094 4.264 4.340 0.030 0.000 0.235 195 R C 2.434 178.645 176.300 -0.149 0.000 1.131 195 R CA 1.218 57.225 56.100 -0.154 0.000 0.960 195 R CB -0.508 29.736 30.300 -0.094 0.000 0.856 195 R HN 0.503 nan 8.270 nan 0.000 0.436 196 A N 1.310 124.054 122.820 -0.127 0.000 1.972 196 A HA -0.155 4.183 4.320 0.030 0.000 0.219 196 A C 1.844 179.347 177.584 -0.135 0.000 1.169 196 A CA 1.178 53.157 52.037 -0.097 0.000 0.635 196 A CB -0.289 18.677 19.000 -0.057 0.000 0.810 196 A HN 0.240 nan 8.150 nan 0.000 0.446 197 R N -1.283 119.063 120.500 -0.257 0.000 2.310 197 R HA 0.217 4.575 4.340 0.030 0.000 0.202 197 R C 1.111 177.250 176.300 -0.269 0.000 0.933 197 R CA 0.465 56.375 56.100 -0.316 0.000 1.054 197 R CB -0.126 29.834 30.300 -0.568 0.000 0.985 197 R HN 0.659 nan 8.270 nan 0.000 0.489 198 G N 1.436 110.119 108.800 -0.194 0.000 2.147 198 G HA2 -0.249 3.729 3.960 0.030 0.000 0.244 198 G HA3 -0.249 3.729 3.960 0.030 0.000 0.244 198 G C -0.321 174.576 174.900 -0.005 0.000 1.005 198 G CA -0.131 44.942 45.100 -0.046 0.000 0.713 198 G HN 0.347 nan 8.290 nan 0.000 0.515 199 H N 0.283 119.168 119.070 -0.308 0.000 2.615 199 H HA 0.531 5.105 4.556 0.030 0.000 0.363 199 H C 0.682 175.803 175.328 -0.344 0.000 1.148 199 H CA 0.382 56.097 56.048 -0.554 0.000 1.401 199 H CB 0.796 30.212 29.762 -0.577 0.000 1.461 199 H HN 0.107 nan 8.280 nan 0.000 0.588 200 T N 3.664 118.078 114.554 -0.233 0.000 2.749 200 T HA 0.427 4.796 4.350 0.030 0.000 0.287 200 T C 0.731 175.373 174.700 -0.096 0.000 0.970 200 T CA -0.497 61.575 62.100 -0.046 0.000 0.980 200 T CB 0.171 69.108 68.868 0.115 0.000 0.924 200 T HN 0.299 nan 8.240 nan 0.000 0.456 201 I N 4.518 125.038 120.570 -0.083 0.000 2.355 201 I HA 0.428 4.617 4.170 0.030 0.000 0.288 201 I C -0.330 175.740 176.117 -0.078 0.000 0.999 201 I CA -0.634 60.608 61.300 -0.096 0.000 1.163 201 I CB 1.235 39.165 38.000 -0.117 0.000 1.316 201 I HN 0.483 nan 8.210 nan 0.000 0.454 202 I N 8.589 129.117 120.570 -0.069 0.000 2.405 202 I HA 0.321 4.509 4.170 0.030 0.000 0.280 202 I C -2.383 173.696 176.117 -0.062 0.000 1.027 202 I CA -1.941 59.324 61.300 -0.059 0.000 1.161 202 I CB 1.234 39.208 38.000 -0.045 0.000 1.300 202 I HN 0.192 nan 8.210 nan 0.000 0.463 203 P HA 0.073 nan 4.420 nan 0.000 0.269 203 P C 0.716 177.989 177.300 -0.045 0.000 1.215 203 P CA -0.345 62.716 63.100 -0.065 0.000 0.780 203 P CB 0.675 32.324 31.700 -0.086 0.000 0.898 204 M N 2.232 121.813 119.600 -0.032 0.000 2.202 204 M HA -0.181 4.318 4.480 0.030 0.000 0.262 204 M C 1.066 177.350 176.300 -0.026 0.000 1.063 204 M CA 1.874 57.155 55.300 -0.032 0.000 1.097 204 M CB -1.164 31.422 32.600 -0.023 0.000 1.382 204 M HN 0.244 nan 8.290 nan 0.000 0.413 205 D N 0.355 120.741 120.400 -0.022 0.000 2.190 205 D HA -0.184 4.474 4.640 0.030 0.000 0.200 205 D C 1.440 177.727 176.300 -0.022 0.000 0.992 205 D CA 1.477 55.466 54.000 -0.019 0.000 0.854 205 D CB -0.381 40.407 40.800 -0.020 0.000 0.936 205 D HN 0.468 nan 8.370 nan 0.000 0.462 206 D N -0.023 120.359 120.400 -0.029 0.000 2.183 206 D HA -0.062 4.596 4.640 0.030 0.000 0.203 206 D C 2.297 178.582 176.300 -0.025 0.000 0.969 206 D CA 0.210 54.193 54.000 -0.028 0.000 0.842 206 D CB 0.039 40.819 40.800 -0.033 0.000 0.957 206 D HN 0.094 nan 8.370 nan 0.000 0.484 207 V N 0.910 120.807 119.914 -0.029 0.000 2.358 207 V HA -0.186 3.953 4.120 0.030 0.000 0.246 207 V C 2.461 178.543 176.094 -0.019 0.000 1.047 207 V CA 1.683 63.966 62.300 -0.029 0.000 1.035 207 V CB -0.650 31.149 31.823 -0.041 0.000 0.658 207 V HN 0.198 nan 8.190 nan 0.000 0.452 208 T N 0.376 114.921 114.554 -0.015 0.000 2.777 208 T HA -0.112 4.256 4.350 0.030 0.000 0.266 208 T C 2.067 176.763 174.700 -0.006 0.000 1.040 208 T CA 1.566 63.661 62.100 -0.007 0.000 1.141 208 T CB -0.362 68.503 68.868 -0.004 0.000 0.868 208 T HN 0.553 nan 8.240 nan 0.000 0.444 209 A N 0.863 123.678 122.820 -0.009 0.000 1.898 209 A HA 0.037 4.375 4.320 0.030 0.000 0.216 209 A C 1.102 178.682 177.584 -0.008 0.000 1.181 209 A CA 1.440 53.472 52.037 -0.008 0.000 0.620 209 A CB -0.093 18.900 19.000 -0.011 0.000 0.819 209 A HN 0.505 nan 8.150 nan 0.000 0.442 210 D N -1.820 118.574 120.400 -0.010 0.000 2.362 210 D HA 0.168 4.826 4.640 0.030 0.000 0.232 210 D C 0.440 176.733 176.300 -0.011 0.000 1.329 210 D CA -0.506 53.488 54.000 -0.009 0.000 0.944 210 D CB 0.176 40.970 40.800 -0.009 0.000 1.471 210 D HN -0.029 nan 8.370 nan 0.000 0.533 211 L N 3.118 124.335 121.223 -0.010 0.000 2.046 211 L HA -0.022 4.337 4.340 0.030 0.000 0.208 211 L C 1.808 178.671 176.870 -0.012 0.000 1.077 211 L CA 2.493 57.325 54.840 -0.013 0.000 0.747 211 L CB -1.061 40.992 42.059 -0.009 0.000 0.896 211 L HN 0.529 nan 8.230 nan 0.000 0.432 212 A N -0.107 122.708 122.820 -0.008 0.000 1.940 212 A HA -0.150 4.188 4.320 0.030 0.000 0.219 212 A C 2.354 179.933 177.584 -0.009 0.000 1.176 212 A CA 1.647 53.680 52.037 -0.007 0.000 0.631 212 A CB -1.243 17.755 19.000 -0.004 0.000 0.814 212 A HN 0.541 nan 8.150 nan 0.000 0.446 213 G N -0.788 108.007 108.800 -0.010 0.000 2.408 213 G HA2 -0.061 3.917 3.960 0.030 0.000 0.217 213 G HA3 -0.061 3.917 3.960 0.030 0.000 0.217 213 G C 1.480 176.373 174.900 -0.013 0.000 1.150 213 G CA 1.128 46.222 45.100 -0.011 0.000 0.776 213 G HN 0.320 nan 8.290 nan 0.000 0.542 214 V N 1.165 121.070 119.914 -0.015 0.000 2.358 214 V HA -0.104 4.034 4.120 0.030 0.000 0.246 214 V C 2.895 178.980 176.094 -0.015 0.000 1.047 214 V CA 1.283 63.572 62.300 -0.018 0.000 1.035 214 V CB -0.400 31.407 31.823 -0.025 0.000 0.658 214 V HN 0.347 nan 8.190 nan 0.000 0.452 215 L N 0.352 121.566 121.223 -0.015 0.000 2.083 215 L HA -0.146 4.213 4.340 0.030 0.000 0.209 215 L C 2.573 179.437 176.870 -0.010 0.000 1.083 215 L CA 1.571 56.403 54.840 -0.013 0.000 0.752 215 L CB -0.832 41.218 42.059 -0.014 0.000 0.899 215 L HN 0.377 nan 8.230 nan 0.000 0.433 216 A N -0.767 122.047 122.820 -0.010 0.000 2.209 216 A HA -0.126 4.212 4.320 0.030 0.000 0.212 216 A C 2.056 179.634 177.584 -0.010 0.000 1.158 216 A CA 0.835 52.866 52.037 -0.011 0.000 0.742 216 A CB -0.237 18.757 19.000 -0.010 0.000 0.790 216 A HN 0.508 nan 8.150 nan 0.000 0.472 217 Q N -0.616 119.180 119.800 -0.006 0.000 2.356 217 Q HA 0.271 4.629 4.340 0.030 0.000 0.205 217 Q C -0.119 175.887 176.000 0.009 0.000 0.901 217 Q CA -0.217 55.586 55.803 0.000 0.000 0.938 217 Q CB 0.163 28.902 28.738 0.003 0.000 1.081 217 Q HN 0.584 nan 8.270 nan 0.000 0.517 218 L N 2.764 123.991 121.223 0.007 0.000 2.464 218 L HA 0.207 4.565 4.340 0.030 0.000 0.264 218 L C -1.789 175.079 176.870 -0.005 0.000 1.199 218 L CA -1.852 53.000 54.840 0.019 0.000 0.818 218 L CB -0.219 41.854 42.059 0.022 0.000 1.102 218 L HN -0.026 nan 8.230 nan 0.000 0.473 219 P HA 0.135 nan 4.420 nan 0.000 0.270 219 P C -1.210 176.030 177.300 -0.100 0.000 1.223 219 P CA -0.166 62.888 63.100 -0.077 0.000 0.785 219 P CB 0.633 32.279 31.700 -0.090 0.000 0.923 220 R N 0.204 120.622 120.500 -0.136 0.000 2.538 220 R HA 0.492 4.850 4.340 0.030 0.000 0.292 220 R C 0.379 176.599 176.300 -0.132 0.000 1.008 220 R CA -0.320 55.715 56.100 -0.108 0.000 0.896 220 R CB 1.558 31.814 30.300 -0.073 0.000 1.187 220 R HN 0.813 nan 8.270 nan 0.000 0.440 221 G N 2.074 110.804 108.800 -0.117 0.000 2.221 221 G HA2 -0.252 3.726 3.960 0.030 0.000 0.265 221 G HA3 -0.252 3.726 3.960 0.030 0.000 0.265 221 G C -0.058 174.750 174.900 -0.153 0.000 1.041 221 G CA 0.135 45.169 45.100 -0.109 0.000 0.807 221 G HN 0.403 nan 8.290 nan 0.000 0.502 222 Q N -0.537 119.127 119.800 -0.225 0.000 2.378 222 Q HA 0.408 4.767 4.340 0.030 0.000 0.276 222 Q C -0.057 175.821 176.000 -0.203 0.000 1.083 222 Q CA -1.007 54.609 55.803 -0.312 0.000 0.856 222 Q CB 0.723 29.010 28.738 -0.752 0.000 1.383 222 Q HN 0.250 nan 8.270 nan 0.000 0.458 223 N N 0.466 119.084 118.700 -0.135 0.000 2.408 223 N HA 0.280 5.038 4.740 0.030 0.000 0.257 223 N C -0.950 174.529 175.510 -0.051 0.000 1.064 223 N CA 0.006 53.023 53.050 -0.055 0.000 0.952 223 N CB 1.132 39.633 38.487 0.024 0.000 1.093 223 N HN 0.161 nan 8.380 nan 0.000 0.490 224 V N 3.226 123.063 119.914 -0.127 0.000 2.555 224 V HA 0.297 4.435 4.120 0.030 0.000 0.302 224 V C -0.789 175.144 176.094 -0.268 0.000 1.038 224 V CA -0.870 61.314 62.300 -0.192 0.000 0.887 224 V CB 1.559 33.167 31.823 -0.358 0.000 0.991 224 V HN 0.509 nan 8.190 nan 0.000 0.434 225 Y N 4.612 124.729 120.300 -0.304 0.000 2.335 225 Y HA 0.627 5.195 4.550 0.030 0.000 0.338 225 Y C -0.776 175.023 175.900 -0.168 0.000 0.977 225 Y CA -0.917 57.010 58.100 -0.288 0.000 1.114 225 Y CB 1.247 39.532 38.460 -0.292 0.000 1.182 225 Y HN 0.546 nan 8.280 nan 0.000 0.463 226 F N 4.105 123.832 119.950 -0.372 0.000 2.404 226 F HA 0.376 4.921 4.527 0.029 0.000 0.345 226 F C 0.445 176.110 175.800 -0.224 0.000 1.110 226 F CA -0.556 57.323 58.000 -0.203 0.000 1.130 226 F CB 1.498 40.404 39.000 -0.156 0.000 1.129 226 F HN 0.417 nan 8.300 nan 0.000 0.500 227 S N 3.644 119.515 115.700 0.284 0.000 2.733 227 S HA 0.543 5.031 4.470 0.030 0.000 0.307 227 S C -1.072 173.678 174.600 0.250 0.000 1.127 227 S CA -0.584 57.829 58.200 0.356 0.000 1.097 227 S CB 0.740 64.372 63.200 0.719 0.000 1.003 227 S HN 0.349 nan 8.310 nan 0.000 0.477 228 V N 5.252 125.256 119.914 0.149 0.000 2.311 228 V HA 0.373 4.512 4.120 0.030 0.000 0.275 228 V C -0.115 176.023 176.094 0.073 0.000 1.022 228 V CA -0.858 61.506 62.300 0.107 0.000 0.830 228 V CB 1.299 33.182 31.823 0.100 0.000 1.012 228 V HN 0.816 nan 8.190 nan 0.000 0.452 229 D N 3.957 124.402 120.400 0.075 0.000 2.313 229 D HA 0.146 4.804 4.640 0.030 0.000 0.239 229 D C 1.173 177.572 176.300 0.166 0.000 1.142 229 D CA -0.297 53.728 54.000 0.042 0.000 0.847 229 D CB 2.161 43.053 40.800 0.153 0.000 1.082 229 D HN 0.386 nan 8.370 nan 0.000 0.480 230 V N 2.193 122.224 119.914 0.194 0.000 2.688 230 V HA -0.219 3.919 4.120 0.030 0.000 0.256 230 V C 1.297 177.590 176.094 0.333 0.000 1.084 230 V CA 2.011 64.502 62.300 0.319 0.000 1.103 230 V CB -0.750 31.189 31.823 0.193 0.000 0.688 230 V HN 0.560 nan 8.190 nan 0.000 0.480 231 D N 1.073 121.614 120.400 0.236 0.000 2.378 231 D HA 0.070 4.728 4.640 0.030 0.000 0.227 231 D C 1.922 178.308 176.300 0.143 0.000 1.012 231 D CA 0.984 55.113 54.000 0.216 0.000 0.905 231 D CB -0.519 40.436 40.800 0.258 0.000 0.895 231 D HN 0.470 nan 8.370 nan 0.000 0.532 232 G N -0.761 108.089 108.800 0.082 0.000 2.448 232 G HA2 -0.023 3.955 3.960 0.030 0.000 0.218 232 G HA3 -0.023 3.955 3.960 0.030 0.000 0.218 232 G C 0.285 175.064 174.900 -0.202 0.000 1.135 232 G CA -0.140 44.894 45.100 -0.110 0.000 0.784 232 G HN 0.214 nan 8.290 nan 0.000 0.543 233 F N 0.786 120.755 119.950 0.032 0.000 2.382 233 F HA 0.253 4.799 4.527 0.032 0.000 0.331 233 F C 0.845 176.670 175.800 0.041 0.000 1.121 233 F CA -1.145 56.873 58.000 0.030 0.000 1.183 233 F CB 0.672 39.694 39.000 0.037 0.000 1.207 233 F HN -0.116 nan 8.300 nan 0.000 0.555 234 D N 2.818 123.355 120.400 0.227 0.000 2.455 234 D HA 0.003 4.661 4.640 0.030 0.000 0.241 234 D C -1.717 174.671 176.300 0.145 0.000 1.138 234 D CA -1.045 53.042 54.000 0.144 0.000 0.877 234 D CB 1.477 42.348 40.800 0.118 0.000 1.187 234 D HN 0.189 nan 8.370 nan 0.000 0.451 235 P HA -0.125 nan 4.420 nan 0.000 0.219 235 P C 0.794 178.144 177.300 0.083 0.000 1.146 235 P CA 1.229 64.389 63.100 0.101 0.000 0.808 235 P CB 0.177 31.929 31.700 0.088 0.000 0.779 236 A N -0.959 121.907 122.820 0.077 0.000 1.969 236 A HA -0.105 4.233 4.320 0.030 0.000 0.218 236 A C 2.219 179.839 177.584 0.060 0.000 1.169 236 A CA 1.555 53.629 52.037 0.061 0.000 0.635 236 A CB -1.418 17.615 19.000 0.054 0.000 0.810 236 A HN 0.052 nan 8.150 nan 0.000 0.445 237 V N -0.197 119.766 119.914 0.081 0.000 2.379 237 V HA 0.033 4.171 4.120 0.030 0.000 0.243 237 V C 0.686 176.812 176.094 0.053 0.000 1.035 237 V CA 0.948 63.291 62.300 0.073 0.000 1.035 237 V CB -0.251 31.642 31.823 0.117 0.000 0.673 237 V HN 0.432 nan 8.190 nan 0.000 0.457 238 I N 2.235 122.854 120.570 0.082 0.000 2.668 238 I HA 0.260 4.448 4.170 0.030 0.000 0.276 238 I C -1.862 174.307 176.117 0.086 0.000 1.139 238 I CA -1.944 59.396 61.300 0.067 0.000 1.133 238 I CB 0.926 38.968 38.000 0.071 0.000 1.327 238 I HN 0.202 nan 8.210 nan 0.000 0.520 239 P HA -0.007 nan 4.420 nan 0.000 0.231 239 P C 0.947 178.286 177.300 0.064 0.000 1.168 239 P CA 0.524 63.664 63.100 0.067 0.000 0.779 239 P CB 0.537 32.268 31.700 0.051 0.000 0.844 240 G N 0.022 108.856 108.800 0.058 0.000 3.008 240 G HA2 0.267 4.245 3.960 0.030 0.000 0.272 240 G HA3 0.267 4.245 3.960 0.030 0.000 0.272 240 G C -0.440 174.502 174.900 0.070 0.000 0.764 240 G CA 0.275 45.408 45.100 0.055 0.000 2.029 240 G HN 0.229 nan 8.290 nan 0.000 0.587 241 T N -0.297 114.301 114.554 0.074 0.000 2.885 241 T HA 0.347 4.715 4.350 0.030 0.000 0.322 241 T C 1.312 176.061 174.700 0.082 0.000 1.387 241 T CA 0.240 62.394 62.100 0.090 0.000 1.041 241 T CB 1.497 70.442 68.868 0.128 0.000 1.287 241 T HN 0.180 nan 8.240 nan 0.000 0.491 242 S N 1.787 117.534 115.700 0.079 0.000 2.353 242 S HA -0.008 4.480 4.470 0.030 0.000 0.222 242 S C 0.783 175.518 174.600 0.224 0.000 1.035 242 S CA 1.653 59.894 58.200 0.069 0.000 1.025 242 S CB -0.160 63.089 63.200 0.082 0.000 0.902 242 S HN 0.658 nan 8.310 nan 0.000 0.440 243 S N 3.213 119.063 115.700 0.249 0.000 2.150 243 S HA 0.418 4.906 4.470 0.030 0.000 0.171 243 S C -2.663 172.101 174.600 0.273 0.000 1.620 243 S CA -1.089 57.290 58.200 0.299 0.000 1.190 243 S CB 1.600 64.926 63.200 0.210 0.000 1.102 243 S HN 0.519 nan 8.310 nan 0.000 0.464 244 P HA 0.411 nan 4.420 nan 0.000 0.275 244 P C -0.571 176.808 177.300 0.132 0.000 1.228 244 P CA -0.206 62.995 63.100 0.168 0.000 0.786 244 P CB 0.817 32.600 31.700 0.138 0.000 0.927 245 E N 2.687 122.940 120.200 0.087 0.000 2.246 245 E HA 0.400 4.769 4.350 0.030 0.000 0.266 245 E C -2.459 174.164 176.600 0.040 0.000 0.880 245 E CA -2.813 53.611 56.400 0.040 0.000 0.762 245 E CB 1.424 31.103 29.700 -0.035 0.000 1.180 245 E HN 0.298 nan 8.360 nan 0.000 0.416 246 P HA 0.051 nan 4.420 nan 0.000 0.270 246 P C -0.813 176.507 177.300 0.032 0.000 1.227 246 P CA 0.155 63.280 63.100 0.040 0.000 0.788 246 P CB 0.392 32.114 31.700 0.037 0.000 0.926 247 D N -1.069 119.353 120.400 0.035 0.000 2.812 247 D HA -0.122 4.536 4.640 0.030 0.000 0.237 247 D C 0.764 177.077 176.300 0.022 0.000 1.162 247 D CA 1.255 55.273 54.000 0.029 0.000 0.740 247 D CB -1.551 39.263 40.800 0.023 0.000 1.000 247 D HN 0.636 nan 8.370 nan 0.000 0.416 248 G N -0.568 108.251 108.800 0.032 0.000 2.828 248 G HA2 0.665 4.643 3.960 0.030 0.000 0.244 248 G HA3 0.665 4.643 3.960 0.030 0.000 0.244 248 G C 0.312 175.219 174.900 0.011 0.000 1.365 248 G CA -0.930 44.177 45.100 0.012 0.000 1.041 248 G HN 0.205 nan 8.290 nan 0.000 0.560 249 L N 1.079 122.276 121.223 -0.043 0.000 2.426 249 L HA 0.283 4.642 4.340 0.030 0.000 0.271 249 L C 1.379 178.339 176.870 0.149 0.000 1.169 249 L CA -0.587 54.224 54.840 -0.048 0.000 0.836 249 L CB 0.902 42.771 42.059 -0.318 0.000 1.112 249 L HN 0.683 nan 8.230 nan 0.000 0.465 250 T N -1.451 113.196 114.554 0.155 0.000 2.788 250 T HA 0.038 4.406 4.350 0.030 0.000 0.287 250 T C 0.909 175.835 174.700 0.375 0.000 1.007 250 T CA -0.260 61.977 62.100 0.229 0.000 1.005 250 T CB 0.610 69.569 68.868 0.151 0.000 1.012 250 T HN 0.538 nan 8.240 nan 0.000 0.530 251 Y N 1.407 121.833 120.300 0.210 0.000 2.128 251 Y HA -0.065 4.504 4.550 0.031 0.000 0.284 251 Y C 2.702 178.709 175.900 0.178 0.000 1.154 251 Y CA 2.105 60.298 58.100 0.156 0.000 1.149 251 Y CB -0.946 37.490 38.460 -0.039 0.000 0.976 251 Y HN 0.812 nan 8.280 nan 0.000 0.505 252 A N 0.227 123.245 122.820 0.331 0.000 1.908 252 A HA -0.287 4.052 4.320 0.030 0.000 0.218 252 A C 2.088 179.723 177.584 0.085 0.000 1.181 252 A CA 2.113 54.270 52.037 0.201 0.000 0.627 252 A CB -0.811 18.282 19.000 0.155 0.000 0.818 252 A HN 0.697 nan 8.150 nan 0.000 0.445 253 Q N -0.953 118.893 119.800 0.077 0.000 2.050 253 Q HA -0.092 4.266 4.340 0.030 0.000 0.202 253 Q C 2.292 178.267 176.000 -0.041 0.000 0.980 253 Q CA 1.252 57.062 55.803 0.012 0.000 0.840 253 Q CB -0.503 28.235 28.738 0.000 0.000 0.898 253 Q HN 0.677 nan 8.270 nan 0.000 0.424 254 G N 0.787 109.562 108.800 -0.040 0.000 2.440 254 G HA2 -0.295 3.683 3.960 0.030 0.000 0.218 254 G HA3 -0.295 3.683 3.960 0.030 0.000 0.218 254 G C 1.374 176.207 174.900 -0.113 0.000 1.154 254 G CA 1.036 46.049 45.100 -0.145 0.000 0.767 254 G HN 0.189 nan 8.290 nan 0.000 0.552 255 M N 0.535 120.062 119.600 -0.121 0.000 2.229 255 M HA 0.150 4.648 4.480 0.030 0.000 0.264 255 M C 2.314 178.555 176.300 -0.098 0.000 1.063 255 M CA 1.294 56.494 55.300 -0.166 0.000 1.114 255 M CB -0.224 32.255 32.600 -0.203 0.000 1.387 255 M HN 0.125 nan 8.290 nan 0.000 0.420 256 K N -0.464 119.902 120.400 -0.057 0.000 2.097 256 K HA -0.066 4.273 4.320 0.030 0.000 0.205 256 K C 1.884 178.448 176.600 -0.060 0.000 1.050 256 K CA 1.429 57.693 56.287 -0.039 0.000 0.938 256 K CB -0.276 32.214 32.500 -0.017 0.000 0.718 256 K HN 0.388 nan 8.250 nan 0.000 0.442 257 I N 1.048 121.567 120.570 -0.085 0.000 2.202 257 I HA -0.271 3.917 4.170 0.030 0.000 0.242 257 I C 2.153 178.198 176.117 -0.120 0.000 1.091 257 I CA 1.125 62.372 61.300 -0.088 0.000 1.368 257 I CB -0.206 37.730 38.000 -0.106 0.000 1.058 257 I HN 0.091 nan 8.210 nan 0.000 0.410 258 L N 0.492 121.581 121.223 -0.222 0.000 2.046 258 L HA -0.189 4.170 4.340 0.030 0.000 0.208 258 L C 2.864 179.617 176.870 -0.196 0.000 1.077 258 L CA 1.332 55.925 54.840 -0.412 0.000 0.747 258 L CB -0.764 40.974 42.059 -0.535 0.000 0.896 258 L HN 0.239 nan 8.230 nan 0.000 0.432 259 A N 0.101 122.851 122.820 -0.116 0.000 1.902 259 A HA -0.169 4.169 4.320 0.030 0.000 0.217 259 A C 2.544 180.095 177.584 -0.054 0.000 1.181 259 A CA 1.759 53.762 52.037 -0.056 0.000 0.623 259 A CB -0.711 18.269 19.000 -0.032 0.000 0.818 259 A HN 0.398 nan 8.150 nan 0.000 0.443 260 A N -0.144 122.649 122.820 -0.044 0.000 1.877 260 A HA 0.147 4.486 4.320 0.030 0.000 0.216 260 A C 2.516 180.090 177.584 -0.017 0.000 1.186 260 A CA 2.189 54.204 52.037 -0.038 0.000 0.620 260 A CB -1.040 17.945 19.000 -0.025 0.000 0.822 260 A HN 1.069 nan 8.150 nan 0.000 0.443 261 A N -0.268 122.583 122.820 0.053 0.000 1.898 261 A HA 0.203 4.541 4.320 0.030 0.000 0.216 261 A C 2.445 180.111 177.584 0.137 0.000 1.181 261 A CA 1.928 54.048 52.037 0.139 0.000 0.620 261 A CB -0.921 18.292 19.000 0.355 0.000 0.819 261 A HN 1.085 nan 8.150 nan 0.000 0.442 262 A N -0.541 122.395 122.820 0.193 0.000 2.067 262 A HA 0.283 4.622 4.320 0.030 0.000 0.219 262 A C 2.253 179.771 177.584 -0.110 0.000 1.158 262 A CA 1.652 53.756 52.037 0.111 0.000 0.661 262 A CB -0.591 18.506 19.000 0.161 0.000 0.801 262 A HN 0.971 nan 8.150 nan 0.000 0.452 263 A N -0.674 122.006 122.820 -0.233 0.000 2.132 263 A HA 0.048 4.386 4.320 0.030 0.000 0.213 263 A C 1.489 178.949 177.584 -0.207 0.000 1.154 263 A CA 0.883 52.621 52.037 -0.497 0.000 0.753 263 A CB -0.117 18.557 19.000 -0.544 0.000 0.826 263 A HN 0.493 nan 8.150 nan 0.000 0.469 264 N N 0.101 118.734 118.700 -0.111 0.000 2.177 264 N HA 0.118 4.876 4.740 0.030 0.000 0.218 264 N C -0.720 174.748 175.510 -0.071 0.000 1.182 264 N CA 0.052 53.061 53.050 -0.068 0.000 0.882 264 N CB 0.482 38.936 38.487 -0.055 0.000 1.052 264 N HN 0.421 nan 8.380 nan 0.000 0.519 265 N N -0.271 118.382 118.700 -0.079 0.000 2.774 265 N HA 0.246 5.005 4.740 0.030 0.000 0.264 265 N C -1.057 174.392 175.510 -0.102 0.000 1.415 265 N CA -0.251 52.737 53.050 -0.104 0.000 0.815 265 N CB 1.528 39.932 38.487 -0.138 0.000 1.514 265 N HN -0.269 nan 8.380 nan 0.000 0.523 266 T N 0.909 115.396 114.554 -0.112 0.000 2.738 266 T HA 0.294 4.663 4.350 0.030 0.000 0.298 266 T C 0.191 174.808 174.700 -0.138 0.000 0.962 266 T CA -0.413 61.627 62.100 -0.100 0.000 0.972 266 T CB 0.446 69.273 68.868 -0.068 0.000 0.928 266 T HN 0.117 nan 8.240 nan 0.000 0.474 267 V N 5.162 124.976 119.914 -0.167 0.000 2.455 267 V HA 0.114 4.252 4.120 0.030 0.000 0.273 267 V C 1.427 177.451 176.094 -0.117 0.000 1.045 267 V CA -0.187 61.971 62.300 -0.235 0.000 0.976 267 V CB 1.004 32.686 31.823 -0.236 0.000 0.993 267 V HN 0.862 nan 8.190 nan 0.000 0.475 268 V N 1.898 121.778 119.914 -0.057 0.000 3.660 268 V HA 0.748 4.886 4.120 0.030 0.000 0.276 268 V C 0.715 176.969 176.094 0.265 0.000 1.317 268 V CA 0.824 63.209 62.300 0.142 0.000 1.097 268 V CB -0.149 31.844 31.823 0.282 0.000 0.863 268 V HN 1.044 nan 8.190 nan 0.000 0.438 269 G N -0.371 108.451 108.800 0.038 0.000 2.328 269 G HA2 0.519 4.498 3.960 0.030 0.000 0.295 269 G HA3 0.519 4.498 3.960 0.030 0.000 0.295 269 G C -2.140 172.560 174.900 -0.333 0.000 1.413 269 G CA -0.136 44.966 45.100 0.004 0.000 0.817 269 G HN 0.676 nan 8.290 nan 0.000 0.546 270 L N 0.398 121.446 121.223 -0.291 0.000 2.505 270 L HA 0.749 5.108 4.340 0.030 0.000 0.259 270 L C -1.816 174.998 176.870 -0.093 0.000 0.952 270 L CA -0.824 53.864 54.840 -0.253 0.000 0.840 270 L CB 2.453 44.529 42.059 0.027 0.000 1.358 270 L HN 0.921 nan 8.230 nan 0.000 0.409 271 D N 3.926 124.317 120.400 -0.015 0.000 2.527 271 D HA 0.479 5.137 4.640 0.030 0.000 0.233 271 D C -1.519 174.850 176.300 0.115 0.000 1.063 271 D CA -0.536 53.572 54.000 0.181 0.000 0.880 271 D CB 2.273 43.287 40.800 0.355 0.000 1.457 271 D HN 0.441 nan 8.370 nan 0.000 0.475 272 L N 2.347 123.633 121.223 0.104 0.000 2.372 272 L HA 0.600 4.958 4.340 0.030 0.000 0.273 272 L C -1.052 175.855 176.870 0.062 0.000 0.989 272 L CA -0.731 54.155 54.840 0.077 0.000 0.841 272 L CB 0.745 42.849 42.059 0.075 0.000 1.225 272 L HN 0.654 nan 8.230 nan 0.000 0.414 273 V N 2.142 122.062 119.914 0.010 0.000 3.113 273 V HA 0.730 4.868 4.120 0.030 0.000 0.316 273 V C 0.254 176.348 176.094 0.001 0.000 1.125 273 V CA -0.552 61.736 62.300 -0.020 0.000 1.026 273 V CB 1.971 33.704 31.823 -0.151 0.000 1.080 273 V HN 0.753 nan 8.190 nan 0.000 0.444 274 E N -0.560 119.662 120.200 0.036 0.000 3.496 274 E HA -0.193 4.175 4.350 0.030 0.000 0.300 274 E C -0.113 176.536 176.600 0.082 0.000 0.877 274 E CA 0.973 57.414 56.400 0.070 0.000 1.050 274 E CB -1.098 28.654 29.700 0.087 0.000 1.532 274 E HN 0.772 nan 8.360 nan 0.000 0.447 275 L N 0.648 121.919 121.223 0.080 0.000 2.410 275 L HA 0.306 4.664 4.340 0.030 0.000 0.273 275 L C 0.215 177.135 176.870 0.084 0.000 1.152 275 L CA 0.525 55.416 54.840 0.085 0.000 0.855 275 L CB 0.508 42.619 42.059 0.086 0.000 1.129 275 L HN 0.137 nan 8.230 nan 0.000 0.463 276 A N 6.813 129.681 122.820 0.080 0.000 2.709 276 A HA 0.508 4.846 4.320 0.030 0.000 0.332 276 A C -2.044 175.590 177.584 0.083 0.000 1.241 276 A CA -1.232 50.855 52.037 0.082 0.000 0.782 276 A CB 0.696 19.729 19.000 0.054 0.000 1.109 276 A HN 0.613 nan 8.150 nan 0.000 0.472 277 P HA -0.184 nan 4.420 nan 0.000 0.218 277 P C 1.327 178.656 177.300 0.048 0.000 1.148 277 P CA 1.435 64.579 63.100 0.073 0.000 0.822 277 P CB 0.075 31.826 31.700 0.085 0.000 0.784 278 N N 0.173 118.915 118.700 0.069 0.000 2.443 278 N HA -0.120 4.638 4.740 0.030 0.000 0.184 278 N C 1.232 176.752 175.510 0.017 0.000 1.037 278 N CA 1.042 54.111 53.050 0.032 0.000 0.896 278 N CB -1.111 37.420 38.487 0.073 0.000 0.959 278 N HN 0.265 nan 8.380 nan 0.000 0.442 279 L N -0.502 120.735 121.223 0.023 0.000 2.607 279 L HA 0.215 4.573 4.340 0.030 0.000 0.228 279 L C -0.099 176.780 176.870 0.015 0.000 1.123 279 L CA 0.029 54.874 54.840 0.009 0.000 0.890 279 L CB -0.023 42.037 42.059 0.002 0.000 1.103 279 L HN -0.036 nan 8.230 nan 0.000 0.468 280 D N 0.454 120.864 120.400 0.017 0.000 2.363 280 D HA 0.173 4.832 4.640 0.030 0.000 0.258 280 D C -1.758 174.546 176.300 0.006 0.000 1.259 280 D CA -1.697 52.312 54.000 0.015 0.000 0.921 280 D CB 1.512 42.325 40.800 0.022 0.000 1.201 280 D HN -0.161 nan 8.370 nan 0.000 0.524 281 P HA -0.082 nan 4.420 nan 0.000 0.234 281 P C 1.094 178.390 177.300 -0.007 0.000 1.167 281 P CA 0.729 63.825 63.100 -0.007 0.000 0.763 281 P CB 0.045 31.739 31.700 -0.010 0.000 0.835 282 T N -4.831 109.721 114.554 -0.003 0.000 3.067 282 T HA 0.205 4.573 4.350 0.030 0.000 0.261 282 T C 1.730 176.426 174.700 -0.006 0.000 1.110 282 T CA 0.957 63.054 62.100 -0.005 0.000 1.113 282 T CB -1.034 67.832 68.868 -0.003 0.000 0.917 282 T HN 0.210 nan 8.240 nan 0.000 0.499 283 G N 2.552 111.351 108.800 -0.002 0.000 2.184 283 G HA2 -0.417 3.562 3.960 0.030 0.000 0.264 283 G HA3 -0.417 3.562 3.960 0.030 0.000 0.264 283 G C 1.074 175.973 174.900 -0.002 0.000 0.975 283 G CA 0.752 45.852 45.100 -0.000 0.000 0.642 283 G HN 0.834 nan 8.290 nan 0.000 0.536 284 R N 0.346 120.843 120.500 -0.006 0.000 2.115 284 R HA 0.121 4.479 4.340 0.030 0.000 0.230 284 R C 2.325 178.618 176.300 -0.013 0.000 1.111 284 R CA 1.846 57.937 56.100 -0.015 0.000 0.976 284 R CB -0.653 29.635 30.300 -0.019 0.000 0.870 284 R HN 0.293 nan 8.270 nan 0.000 0.445 285 S N 1.809 117.510 115.700 0.002 0.000 2.353 285 S HA -0.185 4.303 4.470 0.030 0.000 0.222 285 S C 1.836 176.442 174.600 0.011 0.000 1.035 285 S CA 1.815 60.019 58.200 0.007 0.000 1.025 285 S CB -0.231 62.985 63.200 0.027 0.000 0.902 285 S HN 0.636 nan 8.310 nan 0.000 0.440 286 E N 1.509 121.723 120.200 0.024 0.000 2.152 286 E HA -0.071 4.297 4.350 0.030 0.000 0.192 286 E C 2.097 178.714 176.600 0.029 0.000 0.983 286 E CA 0.724 57.147 56.400 0.039 0.000 0.818 286 E CB -0.654 29.077 29.700 0.051 0.000 0.758 286 E HN 0.443 nan 8.360 nan 0.000 0.467 287 L N 0.096 121.323 121.223 0.007 0.000 2.017 287 L HA -0.188 4.170 4.340 0.030 0.000 0.208 287 L C 2.614 179.472 176.870 -0.020 0.000 1.073 287 L CA 0.803 55.638 54.840 -0.009 0.000 0.745 287 L CB -0.379 41.665 42.059 -0.025 0.000 0.894 287 L HN 0.105 nan 8.230 nan 0.000 0.432 288 L N -1.265 119.938 121.223 -0.034 0.000 2.093 288 L HA -0.155 4.203 4.340 0.030 0.000 0.208 288 L C 2.443 179.346 176.870 0.055 0.000 1.085 288 L CA 1.597 56.415 54.840 -0.037 0.000 0.755 288 L CB -0.594 41.426 42.059 -0.064 0.000 0.904 288 L HN 0.222 nan 8.230 nan 0.000 0.435 289 M N -1.313 118.296 119.600 0.014 0.000 2.254 289 M HA -0.028 4.471 4.480 0.030 0.000 0.265 289 M C 2.390 178.744 176.300 0.090 0.000 1.066 289 M CA 1.420 56.731 55.300 0.018 0.000 1.123 289 M CB -1.374 31.234 32.600 0.012 0.000 1.388 289 M HN 0.275 nan 8.290 nan 0.000 0.425 290 A N 0.080 122.960 122.820 0.101 0.000 1.898 290 A HA -0.169 4.169 4.320 0.030 0.000 0.216 290 A C 2.386 180.038 177.584 0.113 0.000 1.181 290 A CA 1.640 53.764 52.037 0.145 0.000 0.620 290 A CB -0.664 18.388 19.000 0.087 0.000 0.819 290 A HN 0.463 nan 8.150 nan 0.000 0.442 291 R N -0.726 119.814 120.500 0.067 0.000 2.081 291 R HA -0.115 4.243 4.340 0.030 0.000 0.235 291 R C 2.042 178.413 176.300 0.118 0.000 1.131 291 R CA 1.627 57.751 56.100 0.041 0.000 0.960 291 R CB -0.429 29.857 30.300 -0.024 0.000 0.856 291 R HN 0.430 nan 8.270 nan 0.000 0.436 292 L N 0.670 122.005 121.223 0.185 0.000 2.042 292 L HA -0.166 4.192 4.340 0.030 0.000 0.210 292 L C 2.153 179.063 176.870 0.065 0.000 1.076 292 L CA 1.441 56.331 54.840 0.084 0.000 0.749 292 L CB -0.239 41.768 42.059 -0.086 0.000 0.893 292 L HN 0.007 nan 8.230 nan 0.000 0.432 293 V N -0.783 119.209 119.914 0.130 0.000 2.295 293 V HA -0.308 3.831 4.120 0.030 0.000 0.246 293 V C 2.540 178.775 176.094 0.235 0.000 1.049 293 V CA 1.851 64.267 62.300 0.193 0.000 1.024 293 V CB -0.542 31.471 31.823 0.317 0.000 0.648 293 V HN 0.398 nan 8.190 nan 0.000 0.447 294 M N -0.448 119.284 119.600 0.219 0.000 2.117 294 M HA -0.159 4.340 4.480 0.030 0.000 0.262 294 M C 2.170 178.524 176.300 0.089 0.000 1.065 294 M CA 1.630 57.051 55.300 0.202 0.000 1.114 294 M CB -1.254 31.415 32.600 0.114 0.000 1.361 294 M HN 0.492 nan 8.290 nan 0.000 0.408 295 E N -0.320 119.878 120.200 -0.003 0.000 2.106 295 E HA -0.140 4.229 4.350 0.030 0.000 0.192 295 E C 1.663 178.296 176.600 0.056 0.000 0.984 295 E CA 1.526 57.911 56.400 -0.025 0.000 0.806 295 E CB 0.211 29.913 29.700 0.004 0.000 0.750 295 E HN 0.418 nan 8.360 nan 0.000 0.458 296 T N 1.228 115.821 114.554 0.065 0.000 2.746 296 T HA -0.115 4.253 4.350 0.030 0.000 0.267 296 T C 1.813 176.618 174.700 0.175 0.000 1.039 296 T CA 0.973 63.109 62.100 0.060 0.000 1.142 296 T CB -0.123 68.744 68.868 -0.001 0.000 0.866 296 T HN 0.162 nan 8.240 nan 0.000 0.444 297 L N 0.360 121.736 121.223 0.255 0.000 2.083 297 L HA -0.108 4.251 4.340 0.030 0.000 0.209 297 L C 2.878 180.012 176.870 0.441 0.000 1.083 297 L CA 0.807 55.886 54.840 0.400 0.000 0.752 297 L CB -0.704 41.633 42.059 0.462 0.000 0.899 297 L HN 0.380 nan 8.230 nan 0.000 0.433 298 C N -0.156 119.335 119.300 0.317 0.000 2.413 298 C HA -0.136 4.342 4.460 0.030 0.000 0.276 298 C C 2.759 177.917 174.990 0.279 0.000 1.248 298 C CA 0.602 59.795 59.018 0.291 0.000 1.742 298 C CB -0.680 27.166 27.740 0.177 0.000 2.017 298 C HN 0.506 nan 8.230 nan 0.000 0.481 299 E N 0.479 120.810 120.200 0.218 0.000 2.072 299 E HA -0.123 4.246 4.350 0.030 0.000 0.191 299 E C 2.316 179.054 176.600 0.231 0.000 0.985 299 E CA 0.961 57.482 56.400 0.202 0.000 0.801 299 E CB -0.616 29.147 29.700 0.105 0.000 0.750 299 E HN 0.508 nan 8.360 nan 0.000 0.452 300 V N 0.715 120.754 119.914 0.208 0.000 2.295 300 V HA -0.224 3.914 4.120 0.030 0.000 0.246 300 V C 2.012 178.098 176.094 -0.013 0.000 1.049 300 V CA 1.626 63.980 62.300 0.089 0.000 1.024 300 V CB -0.567 31.285 31.823 0.048 0.000 0.648 300 V HN 0.128 nan 8.190 nan 0.000 0.447 301 F N -0.178 119.866 119.950 0.157 0.000 2.748 301 F HA 0.018 4.563 4.527 0.030 0.000 0.299 301 F C 1.897 177.769 175.800 0.120 0.000 1.154 301 F CA 0.728 58.806 58.000 0.129 0.000 1.446 301 F CB -0.272 38.800 39.000 0.119 0.000 1.112 301 F HN 0.167 nan 8.300 nan 0.000 0.584 302 D N -1.270 119.299 120.400 0.282 0.000 2.347 302 D HA -0.053 4.605 4.640 0.030 0.000 0.215 302 D C 0.221 176.438 176.300 -0.138 0.000 0.976 302 D CA 1.035 55.111 54.000 0.126 0.000 0.884 302 D CB -0.107 40.805 40.800 0.187 0.000 0.915 302 D HN 0.281 nan 8.370 nan 0.000 0.526 303 H N -1.294 117.800 119.070 0.039 0.000 2.616 303 H HA 0.321 4.896 4.556 0.031 0.000 0.229 303 H C -0.821 174.486 175.328 -0.034 0.000 1.418 303 H CA -0.435 55.618 56.048 0.008 0.000 1.248 303 H CB 0.353 30.118 29.762 0.006 0.000 1.822 303 H HN -0.252 nan 8.280 nan 0.000 0.522 304 V N 2.688 122.621 119.914 0.032 0.000 2.389 304 V HA 0.117 4.256 4.120 0.030 0.000 0.264 304 V C 0.212 176.306 176.094 -0.000 0.000 1.049 304 V CA -0.442 61.843 62.300 -0.026 0.000 0.932 304 V CB -0.023 31.783 31.823 -0.028 0.000 1.011 304 V HN 0.292 nan 8.190 nan 0.000 0.475 305 L N 0.000 121.219 121.223 -0.007 0.000 2.949 305 L HA 0.000 4.358 4.340 0.030 0.000 0.249 305 L CA 0.000 54.840 54.840 0.000 0.000 0.813 305 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502