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 1woh_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 3.981 3.960 0.035 0.000 0.244 3 G C 0.000 174.855 174.900 -0.074 0.000 0.946 3 G CA 0.000 45.064 45.100 -0.061 0.000 0.502 4 P HA 0.685 nan 4.420 nan 0.000 0.274 4 P C -0.224 176.993 177.300 -0.139 0.000 1.231 4 P CA -0.226 62.809 63.100 -0.107 0.000 0.790 4 P CB 1.644 33.275 31.700 -0.115 0.000 0.951 5 A N 1.844 124.588 122.820 -0.128 0.000 2.325 5 A HA 0.420 4.761 4.320 0.035 0.000 0.333 5 A C 0.124 177.624 177.584 -0.140 0.000 1.155 5 A CA -0.662 51.299 52.037 -0.126 0.000 0.814 5 A CB 0.465 19.412 19.000 -0.089 0.000 1.206 5 A HN 0.720 nan 8.150 nan 0.000 0.482 6 H N 0.846 119.840 119.070 -0.127 0.000 2.757 6 H HA 0.217 4.795 4.556 0.036 0.000 0.370 6 H C 0.082 175.284 175.328 -0.211 0.000 1.172 6 H CA 0.212 56.158 56.048 -0.171 0.000 1.426 6 H CB 0.705 30.367 29.762 -0.167 0.000 1.438 6 H HN 0.362 nan 8.280 nan 0.000 0.612 7 L N 2.888 124.023 121.223 -0.146 0.000 2.431 7 L HA 0.134 4.495 4.340 0.035 0.000 0.260 7 L C -1.038 175.637 176.870 -0.325 0.000 1.098 7 L CA -1.705 52.955 54.840 -0.301 0.000 0.800 7 L CB 0.278 41.968 42.059 -0.615 0.000 1.210 7 L HN 0.427 nan 8.230 nan 0.000 0.465 8 P HA -0.186 nan 4.420 nan 0.000 0.216 8 P C 0.934 178.189 177.300 -0.075 0.000 1.150 8 P CA 1.638 64.689 63.100 -0.082 0.000 0.843 8 P CB -0.016 31.701 31.700 0.028 0.000 0.787 9 Y N -2.271 118.002 120.300 -0.046 0.000 2.502 9 Y HA 0.481 5.052 4.550 0.035 0.000 0.295 9 Y C 0.914 176.761 175.900 -0.089 0.000 1.193 9 Y CA -0.832 57.234 58.100 -0.057 0.000 1.295 9 Y CB -0.902 37.536 38.460 -0.036 0.000 1.059 9 Y HN -0.259 nan 8.280 nan 0.000 0.514 10 G N -0.338 108.205 108.800 -0.427 0.000 2.432 10 G HA2 0.561 4.542 3.960 0.035 0.000 0.331 10 G HA3 0.561 4.542 3.960 0.035 0.000 0.331 10 G C -0.068 174.383 174.900 -0.749 0.000 1.170 10 G CA -0.350 44.452 45.100 -0.496 0.000 0.943 10 G HN 0.828 nan 8.290 nan 0.000 0.483 11 G N -0.431 107.878 108.800 -0.820 0.000 2.795 11 G HA2 -0.009 3.972 3.960 0.035 0.000 0.664 11 G HA3 -0.009 3.972 3.960 0.035 0.000 0.664 11 G C -0.285 174.457 174.900 -0.265 0.000 1.381 11 G CA -0.550 44.175 45.100 -0.624 0.000 0.853 11 G HN 0.812 nan 8.290 nan 0.000 0.545 12 I N 2.069 122.545 120.570 -0.156 0.000 2.496 12 I HA 0.254 4.445 4.170 0.035 0.000 0.285 12 I C -1.255 174.816 176.117 -0.078 0.000 1.080 12 I CA -2.079 59.170 61.300 -0.085 0.000 1.404 12 I CB 0.651 38.623 38.000 -0.047 0.000 1.403 12 I HN 0.367 nan 8.210 nan 0.000 0.539 13 P HA 0.154 nan 4.420 nan 0.000 0.273 13 P C -0.417 176.885 177.300 0.003 0.000 1.428 13 P CA -0.158 62.922 63.100 -0.033 0.000 0.995 13 P CB -0.045 31.646 31.700 -0.014 0.000 1.286 14 T N 0.034 114.585 114.554 -0.005 0.000 2.940 14 T HA 0.429 4.800 4.350 0.035 0.000 0.288 14 T C -0.160 174.578 174.700 0.064 0.000 1.033 14 T CA -0.925 61.199 62.100 0.040 0.000 1.033 14 T CB 0.931 69.808 68.868 0.016 0.000 1.079 14 T HN 0.052 nan 8.240 nan 0.000 0.496 15 F N 2.490 122.436 119.950 -0.006 0.000 2.590 15 F HA 0.352 4.900 4.527 0.036 0.000 0.389 15 F C 1.410 177.190 175.800 -0.033 0.000 1.049 15 F CA 0.466 58.470 58.000 0.007 0.000 1.199 15 F CB -0.600 38.431 39.000 0.053 0.000 1.058 15 F HN 1.160 nan 8.300 nan 0.000 0.556 16 A N 4.704 127.136 122.820 -0.647 0.000 2.816 16 A HA -0.325 4.017 4.320 0.035 0.000 0.270 16 A C 1.358 178.743 177.584 -0.332 0.000 1.413 16 A CA 1.339 53.036 52.037 -0.567 0.000 0.866 16 A CB -2.091 16.457 19.000 -0.753 0.000 1.032 16 A HN 1.010 nan 8.150 nan 0.000 0.642 17 R N -4.239 116.138 120.500 -0.206 0.000 3.770 17 R HA -0.231 4.131 4.340 0.035 0.000 0.305 17 R C 0.562 176.807 176.300 -0.091 0.000 1.184 17 R CA 0.967 56.989 56.100 -0.130 0.000 0.823 17 R CB -2.488 27.730 30.300 -0.137 0.000 1.285 17 R HN 2.080 nan 8.270 nan 0.000 0.499 18 A N 1.656 124.442 122.820 -0.057 0.000 2.366 18 A HA 0.487 4.829 4.320 0.035 0.000 0.249 18 A C -1.692 175.885 177.584 -0.011 0.000 1.084 18 A CA -0.973 51.063 52.037 -0.001 0.000 0.794 18 A CB 0.092 19.154 19.000 0.104 0.000 1.034 18 A HN 0.043 nan 8.150 nan 0.000 0.491 19 P HA 0.203 nan 4.420 nan 0.000 0.271 19 P C -0.708 176.544 177.300 -0.080 0.000 1.218 19 P CA -0.235 62.842 63.100 -0.039 0.000 0.780 19 P CB 0.630 32.313 31.700 -0.029 0.000 0.901 20 L N 4.635 125.814 121.223 -0.074 0.000 2.349 20 L HA 0.368 4.729 4.340 0.035 0.000 0.275 20 L C -0.141 176.639 176.870 -0.149 0.000 1.115 20 L CA -0.158 54.623 54.840 -0.099 0.000 0.820 20 L CB 0.777 42.805 42.059 -0.052 0.000 1.135 20 L HN 0.332 nan 8.230 nan 0.000 0.445 21 V N 1.762 121.530 119.914 -0.244 0.000 3.160 21 V HA 0.647 4.788 4.120 0.035 0.000 0.310 21 V C -0.876 175.112 176.094 -0.177 0.000 1.181 21 V CA -1.004 61.116 62.300 -0.301 0.000 1.047 21 V CB 1.913 33.239 31.823 -0.829 0.000 1.068 21 V HN 0.711 nan 8.190 nan 0.000 0.441 22 Q N 1.048 120.836 119.800 -0.020 0.000 2.230 22 Q HA 0.444 4.806 4.340 0.035 0.000 0.253 22 Q C -2.068 174.089 176.000 0.262 0.000 0.919 22 Q CA -2.054 53.806 55.803 0.096 0.000 0.908 22 Q CB 1.827 30.637 28.738 0.121 0.000 1.245 22 Q HN 0.542 nan 8.270 nan 0.000 0.437 23 P HA -0.189 nan 4.420 nan 0.000 0.216 23 P C 0.475 177.989 177.300 0.357 0.000 1.153 23 P CA 1.588 64.885 63.100 0.328 0.000 0.858 23 P CB 0.263 32.077 31.700 0.189 0.000 0.789 24 D N -1.431 119.102 120.400 0.223 0.000 2.427 24 D HA 0.103 4.764 4.640 0.035 0.000 0.224 24 D C 0.877 177.256 176.300 0.132 0.000 1.157 24 D CA -0.247 53.828 54.000 0.125 0.000 0.828 24 D CB -0.605 40.235 40.800 0.067 0.000 0.974 24 D HN -0.025 nan 8.370 nan 0.000 0.498 25 G N 0.154 109.128 108.800 0.291 0.000 2.621 25 G HA2 0.123 4.105 3.960 0.035 0.000 0.271 25 G HA3 0.123 4.105 3.960 0.035 0.000 0.271 25 G C -0.412 174.596 174.900 0.179 0.000 1.236 25 G CA -0.583 44.691 45.100 0.290 0.000 0.958 25 G HN 0.141 nan 8.290 nan 0.000 0.512 26 D N 0.665 121.171 120.400 0.177 0.000 2.631 26 D HA 0.237 4.898 4.640 0.035 0.000 0.227 26 D C 0.109 176.503 176.300 0.157 0.000 1.146 26 D CA -0.591 53.452 54.000 0.072 0.000 1.009 26 D CB -0.130 40.708 40.800 0.063 0.000 1.057 26 D HN 0.399 nan 8.370 nan 0.000 0.509 27 W N 1.023 122.331 121.300 0.014 0.000 3.047 27 W HA 0.615 5.296 4.660 0.035 0.000 0.341 27 W C -1.503 175.024 176.519 0.014 0.000 1.225 27 W CA -0.955 56.400 57.345 0.016 0.000 1.150 27 W CB 0.761 30.234 29.460 0.022 0.000 1.470 27 W HN -0.045 nan 8.180 nan 0.000 0.578 28 Q N 0.814 120.760 119.800 0.244 0.000 2.320 28 Q HA 0.625 4.987 4.340 0.035 0.000 0.272 28 Q C -1.301 174.894 176.000 0.325 0.000 1.023 28 Q CA -0.488 55.361 55.803 0.077 0.000 0.855 28 Q CB 2.968 31.689 28.738 -0.029 0.000 1.367 28 Q HN 0.699 nan 8.270 nan 0.000 0.406 29 A N 1.249 124.264 122.820 0.325 0.000 2.612 29 A HA 0.433 4.774 4.320 0.035 0.000 0.293 29 A C -0.544 177.123 177.584 0.138 0.000 1.075 29 A CA -0.559 51.623 52.037 0.241 0.000 0.680 29 A CB 1.212 20.381 19.000 0.281 0.000 1.279 29 A HN 0.722 nan 8.150 nan 0.000 0.411 30 D N -0.347 120.070 120.400 0.029 0.000 2.117 30 D HA 0.015 4.676 4.640 0.035 0.000 0.197 30 D C 0.522 176.826 176.300 0.007 0.000 0.987 30 D CA 1.954 55.970 54.000 0.027 0.000 0.829 30 D CB 0.110 40.851 40.800 -0.099 0.000 0.961 30 D HN 0.264 nan 8.370 nan 0.000 0.460 31 V N 0.032 119.795 119.914 -0.251 0.000 2.680 31 V HA 0.696 4.838 4.120 0.035 0.000 0.309 31 V C -0.477 175.542 176.094 -0.125 0.000 1.052 31 V CA -0.923 61.204 62.300 -0.288 0.000 0.908 31 V CB 1.985 33.284 31.823 -0.873 0.000 1.001 31 V HN 0.142 nan 8.190 nan 0.000 0.431 32 A N 3.130 125.941 122.820 -0.014 0.000 2.398 32 A HA 0.938 5.280 4.320 0.035 0.000 0.301 32 A C -0.381 177.170 177.584 -0.055 0.000 1.041 32 A CA -0.247 51.800 52.037 0.017 0.000 0.711 32 A CB 1.626 20.747 19.000 0.202 0.000 1.240 32 A HN 1.373 nan 8.150 nan 0.000 0.420 33 A N 1.343 124.129 122.820 -0.057 0.000 2.303 33 A HA 0.796 5.138 4.320 0.035 0.000 0.317 33 A C -0.886 176.665 177.584 -0.056 0.000 1.149 33 A CA -0.413 51.535 52.037 -0.148 0.000 0.822 33 A CB 0.867 19.730 19.000 -0.229 0.000 1.131 33 A HN 1.821 nan 8.150 nan 0.000 0.493 34 L N 1.805 123.025 121.223 -0.005 0.000 2.476 34 L HA 0.702 5.063 4.340 0.035 0.000 0.269 34 L C 0.136 177.097 176.870 0.153 0.000 0.965 34 L CA 0.123 55.044 54.840 0.135 0.000 0.845 34 L CB 1.806 44.057 42.059 0.321 0.000 1.259 34 L HN 0.829 nan 8.230 nan 0.000 0.403 35 G N 3.362 112.225 108.800 0.104 0.000 2.400 35 G HA2 0.577 4.558 3.960 0.035 0.000 0.301 35 G HA3 0.577 4.558 3.960 0.035 0.000 0.301 35 G C -1.226 173.736 174.900 0.105 0.000 1.154 35 G CA -0.466 44.693 45.100 0.099 0.000 0.852 35 G HN 0.520 nan 8.290 nan 0.000 0.511 36 V N 3.476 123.452 119.914 0.104 0.000 2.383 36 V HA 0.255 4.396 4.120 0.035 0.000 0.264 36 V C -2.058 174.109 176.094 0.123 0.000 1.001 36 V CA -1.219 61.137 62.300 0.094 0.000 0.828 36 V CB 1.765 33.625 31.823 0.062 0.000 1.069 36 V HN 0.717 nan 8.190 nan 0.000 0.451 37 P HA 0.140 nan 4.420 nan 0.000 0.226 37 P C -0.655 176.704 177.300 0.100 0.000 1.783 37 P CA 0.123 63.270 63.100 0.078 0.000 0.980 37 P CB -0.270 31.460 31.700 0.050 0.000 1.967 38 F N 3.253 123.184 119.950 -0.032 0.000 2.449 38 F HA 0.351 4.898 4.527 0.033 0.000 0.342 38 F C 0.023 175.805 175.800 -0.030 0.000 1.127 38 F CA -0.610 57.372 58.000 -0.031 0.000 0.975 38 F CB 1.719 40.718 39.000 -0.002 0.000 1.146 38 F HN -0.058 nan 8.300 nan 0.000 0.444 39 D N 4.603 124.752 120.400 -0.418 0.000 2.602 39 D HA 0.017 4.678 4.640 0.035 0.000 0.265 39 D C 0.814 176.901 176.300 -0.355 0.000 1.454 39 D CA 0.105 53.948 54.000 -0.263 0.000 0.795 39 D CB -1.049 39.645 40.800 -0.177 0.000 1.140 39 D HN 0.551 nan 8.370 nan 0.000 0.486 40 I N -3.262 116.896 120.570 -0.687 0.000 3.564 40 I HA 0.444 4.636 4.170 0.035 0.000 0.294 40 I C 1.458 177.456 176.117 -0.199 0.000 1.289 40 I CA 0.168 61.213 61.300 -0.425 0.000 1.325 40 I CB 0.232 37.954 38.000 -0.463 0.000 1.039 40 I HN 0.031 nan 8.210 nan 0.000 0.474 41 A N 1.483 124.255 122.820 -0.081 0.000 2.267 41 A HA 0.387 4.728 4.320 0.035 0.000 0.213 41 A C 1.014 178.667 177.584 0.114 0.000 1.192 41 A CA -0.227 51.901 52.037 0.151 0.000 0.851 41 A CB -0.330 18.919 19.000 0.414 0.000 0.881 41 A HN 0.501 nan 8.150 nan 0.000 0.494 42 L N -3.373 117.889 121.223 0.066 0.000 2.453 42 L HA 0.715 5.076 4.340 0.035 0.000 0.261 42 L C 0.995 177.906 176.870 0.069 0.000 1.179 42 L CA 0.569 55.454 54.840 0.075 0.000 0.813 42 L CB 0.174 42.273 42.059 0.068 0.000 1.110 42 L HN -0.032 nan 8.230 nan 0.000 0.466 43 G N -0.400 108.450 108.800 0.085 0.000 3.088 43 G HA2 0.144 4.125 3.960 0.035 0.000 0.217 43 G HA3 0.144 4.125 3.960 0.035 0.000 0.217 43 G C 0.432 175.443 174.900 0.186 0.000 1.159 43 G CA 0.211 45.364 45.100 0.090 0.000 0.760 43 G HN 0.704 nan 8.290 nan 0.000 0.550 44 F N -0.222 119.722 119.950 -0.010 0.000 1.981 44 F HA 0.487 5.037 4.527 0.039 0.000 0.215 44 F C 0.040 175.841 175.800 0.002 0.000 1.260 44 F CA -0.976 57.022 58.000 -0.004 0.000 1.284 44 F CB 0.669 39.668 39.000 -0.002 0.000 1.898 44 F HN -0.271 nan 8.300 nan 0.000 0.175 45 R N 1.991 122.282 120.500 -0.347 0.000 2.198 45 R HA 0.339 4.700 4.340 0.035 0.000 0.339 45 R C -2.634 173.570 176.300 -0.160 0.000 1.020 45 R CA -1.754 54.097 56.100 -0.415 0.000 0.864 45 R CB 1.000 30.910 30.300 -0.649 0.000 1.105 45 R HN 0.071 nan 8.270 nan 0.000 0.463 46 P HA 0.175 nan 4.420 nan 0.000 0.273 46 P C 0.609 177.876 177.300 -0.055 0.000 1.250 46 P CA 0.025 63.074 63.100 -0.085 0.000 0.793 46 P CB 0.841 32.487 31.700 -0.089 0.000 1.011 47 G N -0.945 107.804 108.800 -0.084 0.000 3.110 47 G HA2 -0.088 3.893 3.960 0.035 0.000 0.205 47 G HA3 -0.088 3.893 3.960 0.035 0.000 0.205 47 G C 1.108 175.990 174.900 -0.030 0.000 1.019 47 G CA 0.399 45.507 45.100 0.013 0.000 0.826 47 G HN 0.603 nan 8.290 nan 0.000 0.481 48 A N 1.593 124.382 122.820 -0.050 0.000 2.125 48 A HA 0.057 4.398 4.320 0.035 0.000 0.219 48 A C 2.228 179.770 177.584 -0.069 0.000 1.156 48 A CA 2.062 54.091 52.037 -0.012 0.000 0.671 48 A CB -0.572 18.440 19.000 0.019 0.000 0.794 48 A HN 0.716 nan 8.150 nan 0.000 0.459 49 R N -1.440 118.905 120.500 -0.259 0.000 2.189 49 R HA -0.073 4.288 4.340 0.035 0.000 0.223 49 R C 0.699 176.858 176.300 -0.234 0.000 1.092 49 R CA 1.452 57.367 56.100 -0.307 0.000 0.989 49 R CB -0.613 29.377 30.300 -0.516 0.000 0.876 49 R HN 0.443 nan 8.270 nan 0.000 0.457 50 F N 1.130 121.097 119.950 0.027 0.000 2.765 50 F HA 0.379 4.928 4.527 0.036 0.000 0.302 50 F C 2.405 178.229 175.800 0.041 0.000 1.111 50 F CA -0.210 57.807 58.000 0.029 0.000 1.359 50 F CB -0.098 38.912 39.000 0.017 0.000 1.097 50 F HN 0.084 nan 8.300 nan 0.000 0.577 51 A N 1.071 123.996 122.820 0.175 0.000 1.902 51 A HA -0.081 4.260 4.320 0.035 0.000 0.217 51 A C -0.113 177.550 177.584 0.132 0.000 1.181 51 A CA 1.429 53.550 52.037 0.140 0.000 0.623 51 A CB -1.796 17.267 19.000 0.104 0.000 0.818 51 A HN 0.190 nan 8.150 nan 0.000 0.443 52 P HA -0.164 nan 4.420 nan 0.000 0.215 52 P C 1.736 179.116 177.300 0.133 0.000 1.153 52 P CA 1.505 64.674 63.100 0.115 0.000 0.853 52 P CB -0.088 31.672 31.700 0.100 0.000 0.788 53 R N -0.203 120.379 120.500 0.137 0.000 2.075 53 R HA -0.068 4.293 4.340 0.035 0.000 0.232 53 R C 2.116 178.483 176.300 0.113 0.000 1.126 53 R CA 1.599 57.773 56.100 0.124 0.000 0.963 53 R CB -0.867 29.511 30.300 0.130 0.000 0.858 53 R HN 0.043 nan 8.270 nan 0.000 0.435 54 A N 0.896 123.788 122.820 0.120 0.000 1.902 54 A HA -0.125 4.216 4.320 0.035 0.000 0.217 54 A C 2.157 179.804 177.584 0.105 0.000 1.181 54 A CA 1.209 53.304 52.037 0.096 0.000 0.623 54 A CB -0.514 18.545 19.000 0.099 0.000 0.818 54 A HN 0.350 nan 8.150 nan 0.000 0.443 55 L N -1.193 120.114 121.223 0.141 0.000 2.093 55 L HA -0.162 4.200 4.340 0.035 0.000 0.208 55 L C 2.870 179.883 176.870 0.239 0.000 1.085 55 L CA 1.258 56.214 54.840 0.194 0.000 0.755 55 L CB -0.421 41.773 42.059 0.224 0.000 0.904 55 L HN 0.346 nan 8.230 nan 0.000 0.435 56 R N 0.043 120.683 120.500 0.233 0.000 2.073 56 R HA -0.168 4.193 4.340 0.035 0.000 0.234 56 R C 2.195 178.532 176.300 0.062 0.000 1.134 56 R CA 1.561 57.786 56.100 0.208 0.000 0.952 56 R CB -0.301 30.104 30.300 0.175 0.000 0.850 56 R HN 0.452 nan 8.270 nan 0.000 0.433 57 E N 0.495 120.728 120.200 0.054 0.000 2.051 57 E HA -0.183 4.188 4.350 0.035 0.000 0.192 57 E C 2.030 178.628 176.600 -0.002 0.000 0.991 57 E CA 1.254 57.663 56.400 0.014 0.000 0.799 57 E CB -0.145 29.568 29.700 0.022 0.000 0.748 57 E HN 0.357 nan 8.360 nan 0.000 0.449 58 A N 1.487 124.318 122.820 0.019 0.000 1.972 58 A HA -0.178 4.163 4.320 0.035 0.000 0.219 58 A C 2.287 179.849 177.584 -0.036 0.000 1.169 58 A CA 1.665 53.706 52.037 0.006 0.000 0.635 58 A CB -0.606 18.414 19.000 0.033 0.000 0.810 58 A HN 0.319 nan 8.150 nan 0.000 0.446 59 S N 0.038 115.690 115.700 -0.080 0.000 2.507 59 S HA -0.024 4.467 4.470 0.035 0.000 0.235 59 S C 1.593 176.065 174.600 -0.214 0.000 0.988 59 S CA 1.110 59.167 58.200 -0.238 0.000 0.944 59 S CB -0.708 62.113 63.200 -0.633 0.000 0.762 59 S HN 0.491 nan 8.310 nan 0.000 0.526 60 L N 0.199 121.337 121.223 -0.141 0.000 2.456 60 L HA 0.115 4.476 4.340 0.035 0.000 0.224 60 L C 2.715 179.532 176.870 -0.089 0.000 1.148 60 L CA 0.594 55.358 54.840 -0.126 0.000 0.825 60 L CB -0.406 41.591 42.059 -0.103 0.000 0.937 60 L HN 0.267 nan 8.230 nan 0.000 0.450 61 R N -0.671 119.793 120.500 -0.061 0.000 2.300 61 R HA 0.137 4.498 4.340 0.035 0.000 0.199 61 R C 0.433 176.735 176.300 0.003 0.000 0.920 61 R CA 0.225 56.309 56.100 -0.027 0.000 1.046 61 R CB 0.423 30.711 30.300 -0.019 0.000 0.984 61 R HN 0.120 nan 8.270 nan 0.000 0.493 62 S N 0.771 116.471 115.700 -0.001 0.000 2.327 62 S HA 0.207 4.698 4.470 0.035 0.000 0.203 62 S C -0.302 174.373 174.600 0.124 0.000 1.326 62 S CA -0.425 57.865 58.200 0.151 0.000 1.248 62 S CB 1.264 64.507 63.200 0.072 0.000 1.199 62 S HN -0.152 nan 8.310 nan 0.000 0.422 63 V N 4.852 124.713 119.914 -0.089 0.000 2.530 63 V HA 0.303 4.445 4.120 0.035 0.000 0.282 63 V C -1.665 174.023 176.094 -0.676 0.000 1.048 63 V CA -1.648 60.456 62.300 -0.327 0.000 0.997 63 V CB 0.504 32.160 31.823 -0.278 0.000 0.987 63 V HN 0.373 nan 8.190 nan 0.000 0.477 64 P HA 0.361 nan 4.420 nan 0.000 0.276 64 P C -2.538 174.364 177.300 -0.664 0.000 1.252 64 P CA -1.331 61.090 63.100 -1.131 0.000 0.802 64 P CB 0.364 31.627 31.700 -0.728 0.000 1.035 65 P HA 0.351 nan 4.420 nan 0.000 0.279 65 P C -1.097 175.758 177.300 -0.742 0.000 1.282 65 P CA -0.187 62.601 63.100 -0.520 0.000 0.788 65 P CB 0.520 32.101 31.700 -0.198 0.000 1.139 66 F N -1.361 118.579 119.950 -0.018 0.000 2.507 66 F HA 0.297 4.845 4.527 0.036 0.000 0.328 66 F C 0.470 176.271 175.800 0.001 0.000 1.136 66 F CA -0.492 57.500 58.000 -0.013 0.000 0.930 66 F CB 1.799 40.799 39.000 -0.001 0.000 1.166 66 F HN -0.031 nan 8.300 nan 0.000 0.436 67 T N 2.603 117.245 114.554 0.148 0.000 2.743 67 T HA 0.496 4.867 4.350 0.035 0.000 0.292 67 T C 0.562 175.321 174.700 0.098 0.000 0.972 67 T CA -0.661 61.495 62.100 0.094 0.000 0.967 67 T CB 1.086 69.980 68.868 0.044 0.000 0.926 67 T HN 0.810 nan 8.240 nan 0.000 0.459 68 G N 1.351 110.203 108.800 0.087 0.000 2.563 68 G HA2 0.383 4.364 3.960 0.035 0.000 0.283 68 G HA3 0.383 4.364 3.960 0.035 0.000 0.283 68 G C 1.071 175.997 174.900 0.042 0.000 1.309 68 G CA -0.627 44.510 45.100 0.063 0.000 1.022 68 G HN 0.652 nan 8.290 nan 0.000 0.501 69 L N -0.083 121.158 121.223 0.031 0.000 2.127 69 L HA -0.059 4.303 4.340 0.035 0.000 0.211 69 L C 2.255 179.138 176.870 0.023 0.000 1.089 69 L CA 2.530 57.383 54.840 0.022 0.000 0.757 69 L CB -0.502 41.566 42.059 0.016 0.000 0.899 69 L HN 0.650 nan 8.230 nan 0.000 0.434 70 D N -1.354 119.063 120.400 0.027 0.000 2.363 70 D HA 0.081 4.742 4.640 0.035 0.000 0.226 70 D C 1.659 177.975 176.300 0.026 0.000 1.020 70 D CA 0.738 54.754 54.000 0.025 0.000 0.892 70 D CB -0.459 40.358 40.800 0.028 0.000 0.900 70 D HN 0.419 nan 8.370 nan 0.000 0.531 71 G N -0.155 108.662 108.800 0.028 0.000 2.179 71 G HA2 -0.321 3.660 3.960 0.035 0.000 0.260 71 G HA3 -0.321 3.660 3.960 0.035 0.000 0.260 71 G C 0.221 175.139 174.900 0.031 0.000 0.977 71 G CA 0.278 45.393 45.100 0.026 0.000 0.641 71 G HN 0.489 nan 8.290 nan 0.000 0.533 72 K N 0.796 121.219 120.400 0.038 0.000 2.144 72 K HA 0.562 4.904 4.320 0.035 0.000 0.270 72 K C -0.161 176.475 176.600 0.059 0.000 1.005 72 K CA -0.056 56.257 56.287 0.044 0.000 0.932 72 K CB 1.042 33.570 32.500 0.046 0.000 1.021 72 K HN 0.102 nan 8.250 nan 0.000 0.462 73 T N 2.421 117.011 114.554 0.059 0.000 2.855 73 T HA 0.391 4.762 4.350 0.035 0.000 0.281 73 T C -0.293 174.464 174.700 0.095 0.000 1.007 73 T CA -0.778 61.366 62.100 0.072 0.000 1.009 73 T CB 1.069 69.961 68.868 0.040 0.000 0.983 73 T HN 0.381 nan 8.240 nan 0.000 0.455 74 R N 1.572 122.157 120.500 0.142 0.000 2.740 74 R HA 0.610 4.971 4.340 0.035 0.000 0.282 74 R C 0.038 176.445 176.300 0.177 0.000 0.969 74 R CA -0.905 55.300 56.100 0.175 0.000 0.918 74 R CB 1.306 31.738 30.300 0.220 0.000 1.175 74 R HN 0.643 nan 8.270 nan 0.000 0.464 75 L N 0.136 121.452 121.223 0.154 0.000 4.560 75 L HA -0.251 4.110 4.340 0.035 0.000 0.415 75 L C -0.101 176.785 176.870 0.027 0.000 1.123 75 L CA 0.258 55.153 54.840 0.092 0.000 0.991 75 L CB -1.240 40.920 42.059 0.168 0.000 2.127 75 L HN 0.627 nan 8.230 nan 0.000 0.765 76 Q N 1.098 120.916 119.800 0.030 0.000 2.289 76 Q HA 0.406 4.767 4.340 0.035 0.000 0.273 76 Q C 1.353 177.357 176.000 0.008 0.000 1.029 76 Q CA 1.583 57.389 55.803 0.004 0.000 0.896 76 Q CB 0.938 29.684 28.738 0.014 0.000 1.182 76 Q HN 0.374 nan 8.270 nan 0.000 0.385 77 G N 2.487 111.286 108.800 -0.002 0.000 2.184 77 G HA2 -0.248 3.734 3.960 0.035 0.000 0.264 77 G HA3 -0.248 3.734 3.960 0.035 0.000 0.264 77 G C -0.153 174.748 174.900 0.002 0.000 0.975 77 G CA 0.135 45.239 45.100 0.007 0.000 0.642 77 G HN 0.651 nan 8.290 nan 0.000 0.536 78 V N 2.840 122.741 119.914 -0.021 0.000 2.470 78 V HA 0.497 4.638 4.120 0.035 0.000 0.276 78 V C 1.216 177.323 176.094 0.021 0.000 1.040 78 V CA 0.387 62.618 62.300 -0.114 0.000 1.008 78 V CB 0.865 32.478 31.823 -0.351 0.000 0.990 78 V HN 0.693 nan 8.190 nan 0.000 0.477 79 T N 2.797 117.337 114.554 -0.024 0.000 2.909 79 T HA 0.685 5.056 4.350 0.035 0.000 0.289 79 T C -0.762 173.950 174.700 0.020 0.000 1.005 79 T CA -0.346 61.806 62.100 0.087 0.000 1.084 79 T CB 0.852 69.760 68.868 0.067 0.000 0.975 79 T HN 0.195 nan 8.240 nan 0.000 0.509 80 F N 0.343 120.287 119.950 -0.011 0.000 2.577 80 F HA 0.769 5.317 4.527 0.035 0.000 0.318 80 F C 0.237 176.028 175.800 -0.014 0.000 1.065 80 F CA -0.960 57.047 58.000 0.011 0.000 0.929 80 F CB 2.288 41.296 39.000 0.014 0.000 1.237 80 F HN 1.030 nan 8.300 nan 0.000 0.468 81 A N 1.147 124.037 122.820 0.115 0.000 2.549 81 A HA 0.591 4.933 4.320 0.035 0.000 0.297 81 A C -2.037 175.479 177.584 -0.113 0.000 1.061 81 A CA -0.582 51.382 52.037 -0.121 0.000 0.690 81 A CB 1.669 20.388 19.000 -0.469 0.000 1.287 81 A HN 0.592 nan 8.150 nan 0.000 0.402 82 D N 1.987 122.298 120.400 -0.148 0.000 2.440 82 D HA 0.532 5.193 4.640 0.035 0.000 0.239 82 D C 0.555 176.747 176.300 -0.181 0.000 1.084 82 D CA 0.209 54.165 54.000 -0.073 0.000 0.843 82 D CB 1.731 42.547 40.800 0.026 0.000 1.097 82 D HN 0.560 nan 8.370 nan 0.000 0.531 83 A N 2.921 125.637 122.820 -0.173 0.000 2.302 83 A HA 0.529 4.870 4.320 0.035 0.000 0.219 83 A C 1.274 178.839 177.584 -0.031 0.000 1.243 83 A CA 0.659 52.609 52.037 -0.145 0.000 0.856 83 A CB -0.712 18.264 19.000 -0.040 0.000 0.893 83 A HN 0.901 nan 8.150 nan 0.000 0.491 84 G N -0.307 108.484 108.800 -0.016 0.000 2.562 84 G HA2 -0.169 3.812 3.960 0.035 0.000 0.250 84 G HA3 -0.169 3.812 3.960 0.035 0.000 0.250 84 G C -0.846 174.082 174.900 0.046 0.000 1.269 84 G CA 0.065 45.176 45.100 0.019 0.000 0.919 84 G HN 0.403 nan 8.290 nan 0.000 0.574 85 D N -0.598 119.833 120.400 0.051 0.000 2.269 85 D HA 0.545 5.206 4.640 0.035 0.000 0.244 85 D C 0.485 176.820 176.300 0.058 0.000 0.992 85 D CA -0.407 53.631 54.000 0.063 0.000 0.894 85 D CB 1.779 42.617 40.800 0.064 0.000 1.248 85 D HN 0.431 nan 8.370 nan 0.000 0.468 86 V N 1.689 121.639 119.914 0.059 0.000 2.655 86 V HA 0.038 4.179 4.120 0.035 0.000 0.300 86 V C 0.772 176.890 176.094 0.039 0.000 1.044 86 V CA -0.117 62.208 62.300 0.041 0.000 1.095 86 V CB 0.310 32.145 31.823 0.020 0.000 0.952 86 V HN 0.360 nan 8.190 nan 0.000 0.485 87 I N 6.586 127.175 120.570 0.031 0.000 2.329 87 I HA 0.180 4.372 4.170 0.035 0.000 0.295 87 I C 0.018 176.151 176.117 0.027 0.000 1.109 87 I CA 0.257 61.575 61.300 0.030 0.000 1.297 87 I CB -0.028 37.986 38.000 0.024 0.000 1.433 87 I HN 0.407 nan 8.210 nan 0.000 0.509 88 L N 8.572 129.820 121.223 0.042 0.000 2.357 88 L HA 0.542 4.903 4.340 0.035 0.000 0.273 88 L C -1.695 175.203 176.870 0.046 0.000 1.080 88 L CA -1.582 53.291 54.840 0.056 0.000 0.803 88 L CB 0.577 42.707 42.059 0.117 0.000 1.174 88 L HN 0.426 nan 8.230 nan 0.000 0.443 89 P HA 0.291 nan 4.420 nan 0.000 0.297 89 P C -0.980 176.339 177.300 0.031 0.000 1.307 89 P CA -0.581 62.534 63.100 0.025 0.000 0.773 89 P CB 1.186 32.892 31.700 0.010 0.000 1.265 90 S N -0.630 115.077 115.700 0.013 0.000 2.525 90 S HA 0.419 4.910 4.470 0.035 0.000 0.278 90 S C 0.647 175.249 174.600 0.002 0.000 1.234 90 S CA -0.463 57.736 58.200 -0.002 0.000 1.058 90 S CB -0.333 62.862 63.200 -0.008 0.000 0.983 90 S HN 0.508 nan 8.310 nan 0.000 0.495 91 L N 1.124 122.341 121.223 -0.009 0.000 6.780 91 L HA -0.280 4.081 4.340 0.035 0.000 0.053 91 L C 0.058 176.944 176.870 0.026 0.000 1.778 91 L CA 0.575 55.416 54.840 0.003 0.000 1.657 91 L CB -0.831 41.227 42.059 -0.001 0.000 2.738 91 L HN 0.649 nan 8.230 nan 0.000 1.065 92 E N -0.830 119.373 120.200 0.006 0.000 2.197 92 E HA -0.211 4.160 4.350 0.035 0.000 0.184 92 E C -1.644 174.906 176.600 -0.084 0.000 1.439 92 E CA 0.868 57.252 56.400 -0.027 0.000 0.688 92 E CB -1.273 28.411 29.700 -0.026 0.000 1.090 92 E HN 0.538 nan 8.360 nan 0.000 0.341 93 P HA -0.265 nan 4.420 nan 0.000 0.216 93 P C 1.587 178.367 177.300 -0.866 0.000 1.153 93 P CA 1.501 64.378 63.100 -0.372 0.000 0.858 93 P CB 0.168 31.708 31.700 -0.266 0.000 0.789 94 Q N -0.524 118.914 119.800 -0.604 0.000 2.084 94 Q HA -0.175 4.186 4.340 0.035 0.000 0.202 94 Q C 2.241 178.040 176.000 -0.335 0.000 0.978 94 Q CA 1.189 56.679 55.803 -0.522 0.000 0.844 94 Q CB -0.542 28.058 28.738 -0.230 0.000 0.898 94 Q HN 0.081 nan 8.270 nan 0.000 0.426 95 L N 0.736 121.824 121.223 -0.225 0.000 2.046 95 L HA -0.073 4.288 4.340 0.035 0.000 0.208 95 L C 2.250 179.027 176.870 -0.155 0.000 1.077 95 L CA 2.256 57.011 54.840 -0.142 0.000 0.747 95 L CB -1.021 40.986 42.059 -0.087 0.000 0.896 95 L HN 0.253 nan 8.230 nan 0.000 0.432 96 A N -1.108 121.595 122.820 -0.195 0.000 1.883 96 A HA -0.286 4.055 4.320 0.035 0.000 0.217 96 A C 2.171 179.629 177.584 -0.210 0.000 1.186 96 A CA 2.040 53.967 52.037 -0.183 0.000 0.624 96 A CB -1.215 17.670 19.000 -0.192 0.000 0.822 96 A HN 0.742 nan 8.150 nan 0.000 0.444 97 H N -0.541 118.296 119.070 -0.387 0.000 2.290 97 H HA -0.144 4.433 4.556 0.035 0.000 0.298 97 H C 1.709 176.831 175.328 -0.343 0.000 1.087 97 H CA 0.957 56.740 56.048 -0.441 0.000 1.291 97 H CB -0.036 29.408 29.762 -0.530 0.000 1.369 97 H HN 0.453 nan 8.280 nan 0.000 0.492 98 D N 0.465 120.786 120.400 -0.131 0.000 2.117 98 D HA -0.112 4.549 4.640 0.035 0.000 0.197 98 D C 2.216 178.446 176.300 -0.116 0.000 0.987 98 D CA 0.897 54.820 54.000 -0.129 0.000 0.829 98 D CB -0.213 40.526 40.800 -0.101 0.000 0.961 98 D HN 0.346 nan 8.370 nan 0.000 0.460 99 R N 0.141 120.579 120.500 -0.103 0.000 2.092 99 R HA -0.005 4.357 4.340 0.035 0.000 0.231 99 R C 2.561 178.807 176.300 -0.089 0.000 1.119 99 R CA 0.537 56.591 56.100 -0.077 0.000 0.970 99 R CB -0.215 30.052 30.300 -0.057 0.000 0.864 99 R HN 0.251 nan 8.270 nan 0.000 0.440 100 I N 0.095 120.586 120.570 -0.132 0.000 2.179 100 I HA -0.258 3.933 4.170 0.035 0.000 0.242 100 I C 2.096 178.104 176.117 -0.182 0.000 1.088 100 I CA 1.408 62.612 61.300 -0.160 0.000 1.357 100 I CB -0.388 37.474 38.000 -0.230 0.000 1.051 100 I HN 0.152 nan 8.210 nan 0.000 0.409 101 T N -0.254 114.177 114.554 -0.206 0.000 2.746 101 T HA -0.213 4.158 4.350 0.035 0.000 0.267 101 T C 1.794 176.415 174.700 -0.131 0.000 1.039 101 T CA 1.623 63.603 62.100 -0.200 0.000 1.142 101 T CB -0.209 68.526 68.868 -0.222 0.000 0.866 101 T HN 0.270 nan 8.240 nan 0.000 0.444 102 E N 1.672 121.812 120.200 -0.100 0.000 2.051 102 E HA -0.041 4.330 4.350 0.035 0.000 0.192 102 E C 2.222 178.804 176.600 -0.030 0.000 0.991 102 E CA 1.504 57.867 56.400 -0.062 0.000 0.799 102 E CB -0.643 29.028 29.700 -0.049 0.000 0.748 102 E HN 0.418 nan 8.360 nan 0.000 0.449 103 A N 0.756 123.566 122.820 -0.016 0.000 1.902 103 A HA -0.025 4.316 4.320 0.035 0.000 0.217 103 A C 2.450 180.082 177.584 0.079 0.000 1.181 103 A CA 2.146 54.207 52.037 0.039 0.000 0.623 103 A CB -1.029 17.998 19.000 0.044 0.000 0.818 103 A HN 0.391 nan 8.150 nan 0.000 0.443 104 A N -0.319 122.517 122.820 0.025 0.000 1.902 104 A HA -0.155 4.186 4.320 0.035 0.000 0.217 104 A C 2.258 179.882 177.584 0.066 0.000 1.181 104 A CA 1.439 53.524 52.037 0.081 0.000 0.623 104 A CB -0.468 18.412 19.000 -0.200 0.000 0.818 104 A HN 0.529 nan 8.150 nan 0.000 0.443 105 R N -0.630 119.846 120.500 -0.039 0.000 2.073 105 R HA -0.177 4.185 4.340 0.035 0.000 0.234 105 R C 2.460 178.735 176.300 -0.042 0.000 1.134 105 R CA 1.879 57.928 56.100 -0.084 0.000 0.952 105 R CB -0.400 29.846 30.300 -0.090 0.000 0.850 105 R HN 0.706 nan 8.270 nan 0.000 0.433 106 Q N -0.072 119.729 119.800 0.001 0.000 2.124 106 Q HA -0.106 4.255 4.340 0.035 0.000 0.202 106 Q C 2.196 178.223 176.000 0.045 0.000 0.977 106 Q CA 1.359 57.167 55.803 0.009 0.000 0.850 106 Q CB -0.005 28.759 28.738 0.044 0.000 0.901 106 Q HN 0.139 nan 8.270 nan 0.000 0.429 107 V N 0.651 120.664 119.914 0.165 0.000 2.358 107 V HA -0.218 3.923 4.120 0.035 0.000 0.246 107 V C 2.297 178.483 176.094 0.153 0.000 1.047 107 V CA 1.459 63.935 62.300 0.294 0.000 1.035 107 V CB -0.495 31.552 31.823 0.374 0.000 0.658 107 V HN 0.301 nan 8.190 nan 0.000 0.452 108 R N 0.375 120.934 120.500 0.099 0.000 2.083 108 R HA -0.162 4.200 4.340 0.035 0.000 0.237 108 R C 2.322 178.586 176.300 -0.059 0.000 1.137 108 R CA 1.808 57.914 56.100 0.010 0.000 0.951 108 R CB -1.016 29.207 30.300 -0.129 0.000 0.851 108 R HN 0.575 nan 8.270 nan 0.000 0.434 109 G N -0.146 108.594 108.800 -0.099 0.000 2.559 109 G HA2 -0.196 3.785 3.960 0.035 0.000 0.216 109 G HA3 -0.196 3.785 3.960 0.035 0.000 0.216 109 G C 1.357 176.139 174.900 -0.197 0.000 1.126 109 G CA 0.098 45.119 45.100 -0.131 0.000 0.778 109 G HN 0.310 nan 8.290 nan 0.000 0.543 110 R N -0.994 119.333 120.500 -0.289 0.000 2.397 110 R HA 0.264 4.625 4.340 0.035 0.000 0.241 110 R C 0.595 176.685 176.300 -0.351 0.000 0.914 110 R CA 0.272 56.042 56.100 -0.549 0.000 1.071 110 R CB 0.197 29.703 30.300 -1.323 0.000 1.116 110 R HN 0.490 nan 8.270 nan 0.000 0.524 111 C N -2.832 116.414 119.300 -0.091 0.000 3.259 111 C HA 0.537 5.018 4.460 0.035 0.000 0.328 111 C C 1.221 176.239 174.990 0.047 0.000 1.425 111 C CA -1.119 57.936 59.018 0.061 0.000 1.465 111 C CB 2.176 30.036 27.740 0.201 0.000 1.890 111 C HN 0.281 nan 8.230 nan 0.000 0.450 112 R N 0.175 120.726 120.500 0.085 0.000 2.075 112 R HA 0.393 4.754 4.340 0.035 0.000 0.220 112 R C -0.279 176.060 176.300 0.065 0.000 1.118 112 R CA 1.165 57.308 56.100 0.073 0.000 0.986 112 R CB 0.017 30.387 30.300 0.117 0.000 0.884 112 R HN 0.699 nan 8.270 nan 0.000 0.439 113 V N 3.840 123.815 119.914 0.100 0.000 2.409 113 V HA 0.411 4.552 4.120 0.035 0.000 0.290 113 V C -2.501 173.600 176.094 0.011 0.000 1.017 113 V CA -1.954 60.386 62.300 0.066 0.000 0.841 113 V CB 1.693 33.572 31.823 0.093 0.000 1.003 113 V HN 0.261 nan 8.190 nan 0.000 0.426 114 P HA 0.386 nan 4.420 nan 0.000 0.288 114 P C -0.976 175.996 177.300 -0.545 0.000 1.267 114 P CA -0.340 62.590 63.100 -0.284 0.000 0.815 114 P CB 2.240 33.777 31.700 -0.272 0.000 0.989 115 V N 4.624 124.190 119.914 -0.579 0.000 2.378 115 V HA 0.342 4.483 4.120 0.035 0.000 0.288 115 V C -0.196 175.582 176.094 -0.526 0.000 1.016 115 V CA -0.380 61.629 62.300 -0.484 0.000 0.840 115 V CB 0.465 32.105 31.823 -0.304 0.000 0.994 115 V HN 0.372 nan 8.190 nan 0.000 0.431 116 F N 5.252 125.198 119.950 -0.008 0.000 2.404 116 F HA 0.583 5.132 4.527 0.036 0.000 0.354 116 F C 0.120 175.908 175.800 -0.019 0.000 1.122 116 F CA -0.738 57.270 58.000 0.013 0.000 1.080 116 F CB 1.270 40.329 39.000 0.099 0.000 1.131 116 F HN 0.206 nan 8.300 nan 0.000 0.471 117 L N 4.119 125.423 121.223 0.136 0.000 2.276 117 L HA 0.531 4.892 4.340 0.035 0.000 0.286 117 L C 0.656 177.590 176.870 0.108 0.000 1.024 117 L CA -0.554 54.330 54.840 0.073 0.000 0.826 117 L CB 0.852 42.914 42.059 0.007 0.000 1.211 117 L HN 0.773 nan 8.230 nan 0.000 0.422 118 G N 1.454 110.317 108.800 0.105 0.000 2.563 118 G HA2 0.642 4.624 3.960 0.035 0.000 0.283 118 G HA3 0.642 4.624 3.960 0.035 0.000 0.283 118 G C 0.075 175.031 174.900 0.093 0.000 1.309 118 G CA 0.027 45.190 45.100 0.104 0.000 1.022 118 G HN 0.914 nan 8.290 nan 0.000 0.501 119 G N -0.686 108.168 108.800 0.090 0.000 2.719 119 G HA2 0.288 4.269 3.960 0.035 0.000 0.686 119 G HA3 0.288 4.269 3.960 0.035 0.000 0.686 119 G C -0.374 174.603 174.900 0.129 0.000 1.201 119 G CA 0.184 45.361 45.100 0.128 0.000 0.768 119 G HN 1.256 nan 8.290 nan 0.000 0.629 120 D N -0.828 119.679 120.400 0.178 0.000 2.398 120 D HA 0.315 4.976 4.640 0.035 0.000 0.247 120 D C 1.214 177.641 176.300 0.212 0.000 1.227 120 D CA -0.050 54.054 54.000 0.175 0.000 0.980 120 D CB 0.407 41.315 40.800 0.179 0.000 1.106 120 D HN 0.635 nan 8.370 nan 0.000 0.493 121 H N -1.357 117.788 119.070 0.125 0.000 2.518 121 H HA -0.109 4.471 4.556 0.039 0.000 0.289 121 H C 1.787 177.133 175.328 0.029 0.000 1.051 121 H CA 0.872 56.974 56.048 0.089 0.000 1.280 121 H CB 0.333 30.159 29.762 0.107 0.000 1.380 121 H HN 0.466 nan 8.280 nan 0.000 0.566 122 S N 0.067 115.903 115.700 0.226 0.000 2.442 122 S HA -0.139 4.353 4.470 0.035 0.000 0.236 122 S C 2.234 176.844 174.600 0.018 0.000 1.007 122 S CA 0.998 59.279 58.200 0.135 0.000 0.965 122 S CB -0.783 62.576 63.200 0.265 0.000 0.773 122 S HN 0.388 nan 8.310 nan 0.000 0.504 123 V N -0.319 119.613 119.914 0.030 0.000 2.759 123 V HA -0.015 4.127 4.120 0.035 0.000 0.256 123 V C 2.173 178.200 176.094 -0.111 0.000 1.080 123 V CA 1.738 63.978 62.300 -0.100 0.000 1.101 123 V CB -1.443 30.360 31.823 -0.033 0.000 0.698 123 V HN 0.466 nan 8.190 nan 0.000 0.477 124 S N -0.052 115.635 115.700 -0.020 0.000 2.400 124 S HA -0.160 4.331 4.470 0.035 0.000 0.232 124 S C 1.664 176.154 174.600 -0.183 0.000 1.025 124 S CA 1.934 60.098 58.200 -0.061 0.000 0.993 124 S CB -0.610 62.538 63.200 -0.087 0.000 0.808 124 S HN 0.862 nan 8.310 nan 0.000 0.478 125 Y N 4.055 124.154 120.300 -0.335 0.000 2.070 125 Y HA -0.064 4.511 4.550 0.041 0.000 0.279 125 Y C -0.982 174.729 175.900 -0.316 0.000 1.134 125 Y CA 1.035 58.938 58.100 -0.328 0.000 1.113 125 Y CB -1.641 36.623 38.460 -0.328 0.000 0.981 125 Y HN 0.170 nan 8.280 nan 0.000 0.487 126 P HA -0.158 nan 4.420 nan 0.000 0.220 126 P C 1.839 178.862 177.300 -0.461 0.000 1.148 126 P CA 1.221 63.853 63.100 -0.782 0.000 0.803 126 P CB -0.015 31.282 31.700 -0.672 0.000 0.782 127 L N -0.464 120.535 121.223 -0.372 0.000 2.027 127 L HA -0.070 4.292 4.340 0.035 0.000 0.206 127 L C 2.733 179.518 176.870 -0.143 0.000 1.074 127 L CA 1.572 56.212 54.840 -0.332 0.000 0.745 127 L CB -1.704 40.158 42.059 -0.328 0.000 0.898 127 L HN -0.116 nan 8.230 nan 0.000 0.433 128 L N -1.187 119.905 121.223 -0.218 0.000 2.191 128 L HA -0.197 4.164 4.340 0.035 0.000 0.212 128 L C 2.582 179.467 176.870 0.024 0.000 1.103 128 L CA 0.802 55.534 54.840 -0.181 0.000 0.769 128 L CB -0.412 41.484 42.059 -0.271 0.000 0.908 128 L HN 0.241 nan 8.230 nan 0.000 0.438 129 R N 0.012 120.452 120.500 -0.100 0.000 2.200 129 R HA -0.129 4.233 4.340 0.035 0.000 0.234 129 R C 2.118 178.395 176.300 -0.037 0.000 1.127 129 R CA 1.128 57.175 56.100 -0.089 0.000 0.989 129 R CB -0.392 29.772 30.300 -0.227 0.000 0.869 129 R HN 0.326 nan 8.270 nan 0.000 0.459 130 A N -0.099 122.708 122.820 -0.021 0.000 2.239 130 A HA -0.027 4.314 4.320 0.035 0.000 0.209 130 A C 0.730 178.150 177.584 -0.273 0.000 1.171 130 A CA 0.666 52.617 52.037 -0.142 0.000 0.768 130 A CB -0.092 18.782 19.000 -0.209 0.000 0.790 130 A HN 0.202 nan 8.150 nan 0.000 0.478 131 F N -1.605 118.321 119.950 -0.040 0.000 2.735 131 F HA 0.391 4.940 4.527 0.036 0.000 0.304 131 F C 1.875 177.671 175.800 -0.006 0.000 1.119 131 F CA -0.158 57.841 58.000 -0.002 0.000 1.280 131 F CB -0.048 38.954 39.000 0.002 0.000 0.994 131 F HN 0.177 nan 8.300 nan 0.000 0.520 132 A N 0.331 123.213 122.820 0.104 0.000 2.131 132 A HA -0.193 4.148 4.320 0.035 0.000 0.220 132 A C 2.082 179.703 177.584 0.061 0.000 1.158 132 A CA 2.000 54.080 52.037 0.072 0.000 0.665 132 A CB -0.606 18.414 19.000 0.034 0.000 0.795 132 A HN 0.516 nan 8.150 nan 0.000 0.460 133 D N -0.700 119.730 120.400 0.050 0.000 2.354 133 D HA 0.031 4.692 4.640 0.035 0.000 0.209 133 D C 0.144 176.480 176.300 0.060 0.000 1.015 133 D CA 0.115 54.138 54.000 0.037 0.000 0.867 133 D CB -0.329 40.474 40.800 0.005 0.000 0.933 133 D HN 0.149 nan 8.370 nan 0.000 0.520 134 V N 4.256 124.232 119.914 0.104 0.000 2.450 134 V HA 0.116 4.257 4.120 0.035 0.000 0.281 134 V C -1.870 174.282 176.094 0.096 0.000 1.019 134 V CA -0.955 61.416 62.300 0.118 0.000 1.062 134 V CB 0.690 32.630 31.823 0.196 0.000 0.979 134 V HN 0.150 nan 8.190 nan 0.000 0.477 135 P HA 0.111 nan 4.420 nan 0.000 0.276 135 P C -0.251 177.099 177.300 0.083 0.000 1.230 135 P CA -0.013 63.126 63.100 0.066 0.000 0.776 135 P CB 0.546 32.272 31.700 0.043 0.000 0.888 136 D N -0.136 120.328 120.400 0.106 0.000 2.735 136 D HA -0.192 4.470 4.640 0.035 0.000 0.235 136 D C 0.194 176.644 176.300 0.251 0.000 1.175 136 D CA 0.649 54.750 54.000 0.168 0.000 0.683 136 D CB -0.886 39.997 40.800 0.137 0.000 1.008 136 D HN 0.310 nan 8.370 nan 0.000 0.416 137 L N 1.740 123.087 121.223 0.207 0.000 2.462 137 L HA 0.112 4.474 4.340 0.035 0.000 0.272 137 L C 0.247 177.295 176.870 0.296 0.000 1.166 137 L CA 0.417 55.380 54.840 0.204 0.000 0.880 137 L CB 0.431 42.571 42.059 0.136 0.000 1.142 137 L HN 0.122 nan 8.230 nan 0.000 0.473 138 H N 3.962 123.060 119.070 0.047 0.000 2.492 138 H HA 0.536 5.115 4.556 0.038 0.000 0.345 138 H C -0.993 174.362 175.328 0.046 0.000 1.136 138 H CA -1.179 54.909 56.048 0.066 0.000 1.202 138 H CB 2.004 31.800 29.762 0.057 0.000 1.524 138 H HN 0.398 nan 8.280 nan 0.000 0.506 139 V N 4.013 124.003 119.914 0.126 0.000 2.495 139 V HA 0.139 4.280 4.120 0.035 0.000 0.298 139 V C -0.167 175.969 176.094 0.069 0.000 1.031 139 V CA -0.718 61.646 62.300 0.107 0.000 0.871 139 V CB 1.902 33.748 31.823 0.037 0.000 0.988 139 V HN 0.447 nan 8.190 nan 0.000 0.432 140 V N 5.483 125.494 119.914 0.163 0.000 2.328 140 V HA 0.404 4.545 4.120 0.035 0.000 0.278 140 V C -0.012 176.169 176.094 0.145 0.000 1.021 140 V CA -0.346 62.057 62.300 0.173 0.000 0.838 140 V CB 1.391 33.428 31.823 0.357 0.000 0.999 140 V HN 0.945 nan 8.190 nan 0.000 0.447 141 Q N 5.843 125.637 119.800 -0.009 0.000 2.333 141 Q HA 0.559 4.920 4.340 0.035 0.000 0.265 141 Q C -1.600 174.388 176.000 -0.021 0.000 0.989 141 Q CA -0.674 55.119 55.803 -0.016 0.000 0.842 141 Q CB 1.595 30.182 28.738 -0.252 0.000 1.262 141 Q HN 0.698 nan 8.270 nan 0.000 0.451 142 L N 4.116 125.339 121.223 -0.000 0.000 2.265 142 L HA 0.543 4.905 4.340 0.035 0.000 0.288 142 L C -0.456 176.406 176.870 -0.014 0.000 1.058 142 L CA -0.250 54.536 54.840 -0.089 0.000 0.809 142 L CB 1.009 42.951 42.059 -0.196 0.000 1.179 142 L HN 0.716 nan 8.230 nan 0.000 0.429 143 D N 1.283 121.668 120.400 -0.025 0.000 2.706 143 D HA 0.292 4.953 4.640 0.035 0.000 0.227 143 D C -0.074 176.219 176.300 -0.011 0.000 1.233 143 D CA -0.319 53.719 54.000 0.064 0.000 0.768 143 D CB 2.200 43.118 40.800 0.196 0.000 1.490 143 D HN 0.425 nan 8.370 nan 0.000 0.458 144 A N 1.712 124.498 122.820 -0.057 0.000 2.081 144 A HA 0.131 4.472 4.320 0.035 0.000 0.214 144 A C 0.252 177.603 177.584 -0.388 0.000 1.158 144 A CA 1.005 52.891 52.037 -0.252 0.000 0.724 144 A CB -0.195 18.574 19.000 -0.385 0.000 0.826 144 A HN 0.553 nan 8.150 nan 0.000 0.463 145 H N -2.548 116.573 119.070 0.084 0.000 2.622 145 H HA 0.466 5.040 4.556 0.031 0.000 0.363 145 H C 0.544 175.950 175.328 0.130 0.000 1.151 145 H CA -0.787 55.300 56.048 0.065 0.000 1.184 145 H CB 1.556 31.333 29.762 0.024 0.000 1.643 145 H HN 0.034 nan 8.280 nan 0.000 0.531 146 L N 0.806 122.198 121.223 0.281 0.000 2.056 146 L HA -0.077 4.284 4.340 0.035 0.000 0.207 146 L C 0.052 177.075 176.870 0.255 0.000 1.078 146 L CA 1.433 56.409 54.840 0.227 0.000 0.749 146 L CB -0.400 41.813 42.059 0.258 0.000 0.901 146 L HN 0.773 nan 8.230 nan 0.000 0.433 147 D N -1.218 119.334 120.400 0.254 0.000 2.689 147 D HA -0.294 4.367 4.640 0.035 0.000 0.237 147 D C 0.034 176.530 176.300 0.326 0.000 1.148 147 D CA 0.890 55.022 54.000 0.220 0.000 0.656 147 D CB -1.553 39.342 40.800 0.157 0.000 1.050 147 D HN 0.380 nan 8.370 nan 0.000 0.426 148 F N 0.078 120.090 119.950 0.103 0.000 2.791 148 F HA 0.140 4.678 4.527 0.018 0.000 0.316 148 F C 0.619 176.444 175.800 0.042 0.000 1.134 148 F CA -0.058 57.998 58.000 0.093 0.000 1.222 148 F CB 0.765 39.829 39.000 0.107 0.000 1.034 148 F HN -0.271 nan 8.300 nan 0.000 0.516 149 T N 0.670 115.228 114.554 0.007 0.000 2.919 149 T HA -0.008 4.364 4.350 0.035 0.000 0.302 149 T C 0.930 175.526 174.700 -0.174 0.000 1.031 149 T CA 0.239 62.304 62.100 -0.057 0.000 1.127 149 T CB 1.193 70.044 68.868 -0.028 0.000 0.952 149 T HN 0.246 nan 8.240 nan 0.000 0.540 150 D N 1.654 121.954 120.400 -0.167 0.000 2.154 150 D HA 0.004 4.665 4.640 0.035 0.000 0.211 150 D C 0.408 176.590 176.300 -0.196 0.000 0.977 150 D CA 1.044 54.918 54.000 -0.209 0.000 0.869 150 D CB 0.340 41.038 40.800 -0.169 0.000 1.022 150 D HN 0.499 nan 8.370 nan 0.000 0.461 151 T N -0.007 114.458 114.554 -0.147 0.000 2.861 151 T HA 0.550 4.922 4.350 0.035 0.000 0.287 151 T C -0.700 173.941 174.700 -0.098 0.000 1.003 151 T CA -0.726 61.289 62.100 -0.142 0.000 0.977 151 T CB 2.479 71.265 68.868 -0.136 0.000 0.996 151 T HN -0.021 nan 8.240 nan 0.000 0.448 152 R N 2.075 122.521 120.500 -0.090 0.000 2.584 152 R HA 0.318 4.679 4.340 0.035 0.000 0.276 152 R C -0.705 175.565 176.300 -0.050 0.000 1.046 152 R CA -0.515 55.549 56.100 -0.060 0.000 0.906 152 R CB 0.770 31.041 30.300 -0.048 0.000 1.215 152 R HN 0.869 nan 8.270 nan 0.000 0.449 153 N N 3.204 121.880 118.700 -0.039 0.000 2.708 153 N HA -0.225 4.537 4.740 0.035 0.000 0.251 153 N C -1.023 174.467 175.510 -0.032 0.000 1.017 153 N CA 1.336 54.369 53.050 -0.029 0.000 0.742 153 N CB -0.650 37.828 38.487 -0.015 0.000 0.943 153 N HN 0.830 nan 8.380 nan 0.000 0.539 154 D N -2.617 117.754 120.400 -0.049 0.000 3.012 154 D HA -0.196 4.465 4.640 0.035 0.000 0.222 154 D C -0.147 176.105 176.300 -0.080 0.000 1.167 154 D CA 1.870 55.835 54.000 -0.058 0.000 0.854 154 D CB -1.048 39.729 40.800 -0.038 0.000 1.107 154 D HN 0.563 nan 8.370 nan 0.000 0.421 155 T N -1.293 113.200 114.554 -0.102 0.000 2.900 155 T HA 0.335 4.706 4.350 0.035 0.000 0.303 155 T C 0.428 174.971 174.700 -0.262 0.000 1.142 155 T CA -0.592 61.411 62.100 -0.161 0.000 1.007 155 T CB 1.839 70.677 68.868 -0.048 0.000 1.156 155 T HN -0.205 nan 8.240 nan 0.000 0.490 156 K N 1.637 121.716 120.400 -0.535 0.000 2.353 156 K HA 0.139 4.480 4.320 0.035 0.000 0.195 156 K C 0.473 176.776 176.600 -0.495 0.000 1.031 156 K CA 0.190 56.078 56.287 -0.666 0.000 1.079 156 K CB 0.434 32.292 32.500 -1.070 0.000 0.857 156 K HN 0.699 nan 8.250 nan 0.000 0.535 157 W N 2.409 123.722 121.300 0.021 0.000 3.123 157 W HA 0.080 4.766 4.660 0.042 0.000 0.383 157 W C 0.795 177.375 176.519 0.101 0.000 1.102 157 W CA -0.777 56.625 57.345 0.096 0.000 1.865 157 W CB 0.222 29.819 29.460 0.230 0.000 1.111 157 W HN -0.138 nan 8.180 nan 0.000 0.621 158 S N 1.459 117.281 115.700 0.205 0.000 2.589 158 S HA -0.077 4.414 4.470 0.035 0.000 0.265 158 S C 1.433 176.116 174.600 0.138 0.000 1.342 158 S CA -0.008 58.287 58.200 0.158 0.000 1.005 158 S CB 0.698 63.938 63.200 0.067 0.000 0.909 158 S HN 0.357 nan 8.310 nan 0.000 0.555 159 N N 1.107 119.889 118.700 0.136 0.000 2.519 159 N HA -0.094 4.667 4.740 0.035 0.000 0.186 159 N C 0.972 176.510 175.510 0.047 0.000 1.062 159 N CA 1.108 54.232 53.050 0.124 0.000 0.910 159 N CB -0.907 37.685 38.487 0.176 0.000 0.958 159 N HN 0.484 nan 8.380 nan 0.000 0.445 160 S N -0.728 114.985 115.700 0.021 0.000 2.603 160 S HA 0.127 4.618 4.470 0.035 0.000 0.220 160 S C 0.846 175.436 174.600 -0.017 0.000 0.967 160 S CA 0.055 58.254 58.200 -0.002 0.000 0.920 160 S CB 0.059 63.246 63.200 -0.022 0.000 0.773 160 S HN 0.412 nan 8.310 nan 0.000 0.529 161 S N 1.239 116.908 115.700 -0.051 0.000 2.701 161 S HA 0.157 4.648 4.470 0.035 0.000 0.242 161 S C -1.417 173.075 174.600 -0.180 0.000 1.025 161 S CA -0.515 57.616 58.200 -0.116 0.000 1.016 161 S CB 0.190 63.301 63.200 -0.147 0.000 0.977 161 S HN 0.403 nan 8.310 nan 0.000 0.546 162 P HA -0.130 nan 4.420 nan 0.000 0.216 162 P C 0.905 177.969 177.300 -0.394 0.000 1.153 162 P CA 1.347 64.240 63.100 -0.345 0.000 0.858 162 P CB -0.212 31.178 31.700 -0.516 0.000 0.789 163 F N -0.453 119.477 119.950 -0.033 0.000 2.367 163 F HA 0.018 4.563 4.527 0.030 0.000 0.298 163 F C 2.849 178.671 175.800 0.037 0.000 1.094 163 F CA 0.352 58.400 58.000 0.081 0.000 1.409 163 F CB -0.590 38.521 39.000 0.184 0.000 1.064 163 F HN -0.180 nan 8.300 nan 0.000 0.528 164 R N 0.971 121.363 120.500 -0.180 0.000 2.066 164 R HA -0.035 4.327 4.340 0.035 0.000 0.232 164 R C 2.234 178.310 176.300 -0.372 0.000 1.131 164 R CA 1.301 56.985 56.100 -0.695 0.000 0.955 164 R CB -0.362 29.473 30.300 -0.776 0.000 0.851 164 R HN -0.071 nan 8.270 nan 0.000 0.432 165 R N 0.210 120.474 120.500 -0.393 0.000 2.081 165 R HA 0.004 4.365 4.340 0.035 0.000 0.235 165 R C 2.101 178.202 176.300 -0.331 0.000 1.131 165 R CA 1.435 57.194 56.100 -0.567 0.000 0.960 165 R CB -0.964 28.617 30.300 -1.197 0.000 0.856 165 R HN 0.352 nan 8.270 nan 0.000 0.436 166 A N 0.592 123.359 122.820 -0.088 0.000 1.877 166 A HA -0.180 4.162 4.320 0.035 0.000 0.216 166 A C 2.656 180.328 177.584 0.147 0.000 1.186 166 A CA 1.648 53.789 52.037 0.174 0.000 0.620 166 A CB -0.925 18.176 19.000 0.167 0.000 0.822 166 A HN 0.395 nan 8.150 nan 0.000 0.443 167 C N 0.234 119.626 119.300 0.154 0.000 2.432 167 C HA -0.096 4.386 4.460 0.035 0.000 0.277 167 C C 2.587 177.639 174.990 0.103 0.000 1.249 167 C CA 1.154 60.282 59.018 0.184 0.000 1.725 167 C CB -1.312 26.633 27.740 0.342 0.000 2.028 167 C HN 0.841 nan 8.230 nan 0.000 0.477 168 E N 1.156 121.375 120.200 0.032 0.000 2.478 168 E HA 0.037 4.409 4.350 0.035 0.000 0.198 168 E C 1.495 178.122 176.600 0.045 0.000 1.046 168 E CA 1.153 57.560 56.400 0.012 0.000 0.870 168 E CB -0.102 29.566 29.700 -0.052 0.000 0.818 168 E HN 0.629 nan 8.360 nan 0.000 0.527 169 A N 0.942 123.813 122.820 0.085 0.000 2.382 169 A HA 0.325 4.666 4.320 0.035 0.000 0.228 169 A C 0.631 178.280 177.584 0.108 0.000 1.217 169 A CA -0.299 51.813 52.037 0.125 0.000 0.923 169 A CB 0.514 19.661 19.000 0.245 0.000 0.979 169 A HN 0.164 nan 8.150 nan 0.000 0.515 170 L N 0.955 122.240 121.223 0.103 0.000 2.454 170 L HA 0.320 4.682 4.340 0.035 0.000 0.258 170 L C -1.943 174.979 176.870 0.087 0.000 1.025 170 L CA -1.586 53.309 54.840 0.091 0.000 0.901 170 L CB 2.231 44.349 42.059 0.098 0.000 1.210 170 L HN 0.035 nan 8.230 nan 0.000 0.457 171 P HA -0.139 nan 4.420 nan 0.000 0.222 171 P C 0.732 178.075 177.300 0.071 0.000 1.147 171 P CA 1.094 64.234 63.100 0.066 0.000 0.790 171 P CB 0.144 31.874 31.700 0.051 0.000 0.780 172 N N 0.196 118.941 118.700 0.075 0.000 2.494 172 N HA -0.071 4.690 4.740 0.035 0.000 0.182 172 N C 0.792 176.362 175.510 0.100 0.000 1.076 172 N CA 0.103 53.203 53.050 0.083 0.000 0.908 172 N CB -0.862 37.674 38.487 0.082 0.000 0.967 172 N HN 0.234 nan 8.380 nan 0.000 0.449 173 L N 2.708 123.992 121.223 0.100 0.000 2.401 173 L HA 0.098 4.459 4.340 0.035 0.000 0.283 173 L C 1.266 178.199 176.870 0.106 0.000 1.151 173 L CA -0.368 54.535 54.840 0.105 0.000 0.942 173 L CB 0.689 42.812 42.059 0.108 0.000 1.283 173 L HN -0.002 nan 8.230 nan 0.000 0.442 174 V N 1.015 120.985 119.914 0.094 0.000 3.235 174 V HA 0.151 4.292 4.120 0.035 0.000 0.259 174 V C 0.657 176.776 176.094 0.043 0.000 1.133 174 V CA 0.347 62.689 62.300 0.069 0.000 1.128 174 V CB -0.523 31.350 31.823 0.082 0.000 0.757 174 V HN 0.771 nan 8.190 nan 0.000 0.469 175 H N -0.679 118.271 119.070 -0.199 0.000 3.079 175 H HA 0.622 5.201 4.556 0.039 0.000 0.356 175 H C -2.004 173.159 175.328 -0.275 0.000 1.221 175 H CA -0.775 55.124 56.048 -0.248 0.000 1.185 175 H CB 2.418 31.811 29.762 -0.615 0.000 1.882 175 H HN 0.229 nan 8.280 nan 0.000 0.543 176 I N 3.231 123.304 120.570 -0.829 0.000 2.499 176 I HA 0.153 4.344 4.170 0.035 0.000 0.288 176 I C -0.376 175.361 176.117 -0.633 0.000 1.048 176 I CA -0.487 60.381 61.300 -0.720 0.000 1.062 176 I CB 2.275 39.606 38.000 -1.115 0.000 1.238 176 I HN 0.441 nan 8.210 nan 0.000 0.426 177 T N 3.829 118.249 114.554 -0.223 0.000 2.788 177 T HA 0.342 4.713 4.350 0.035 0.000 0.296 177 T C -0.143 174.473 174.700 -0.140 0.000 1.009 177 T CA -0.372 61.686 62.100 -0.071 0.000 0.949 177 T CB 1.000 69.934 68.868 0.111 0.000 0.946 177 T HN 0.442 nan 8.240 nan 0.000 0.453 178 T N 3.547 118.000 114.554 -0.167 0.000 2.758 178 T HA 0.550 4.922 4.350 0.035 0.000 0.285 178 T C -0.133 174.515 174.700 -0.087 0.000 0.981 178 T CA -0.542 61.468 62.100 -0.150 0.000 0.965 178 T CB 0.911 69.671 68.868 -0.179 0.000 0.927 178 T HN 0.318 nan 8.240 nan 0.000 0.448 179 V N 2.147 122.015 119.914 -0.077 0.000 2.604 179 V HA 0.798 4.939 4.120 0.035 0.000 0.305 179 V C 1.060 177.101 176.094 -0.089 0.000 1.043 179 V CA -0.240 62.015 62.300 -0.076 0.000 0.888 179 V CB 1.242 33.016 31.823 -0.082 0.000 0.995 179 V HN 1.132 nan 8.190 nan 0.000 0.429 180 G N 3.554 112.307 108.800 -0.077 0.000 2.184 180 G HA2 -0.166 3.815 3.960 0.035 0.000 0.206 180 G HA3 -0.166 3.815 3.960 0.035 0.000 0.206 180 G C 0.085 174.958 174.900 -0.045 0.000 0.995 180 G CA -0.300 44.748 45.100 -0.086 0.000 0.651 180 G HN 0.588 nan 8.290 nan 0.000 0.511 181 L N 1.359 122.580 121.223 -0.003 0.000 2.593 181 L HA 0.365 4.727 4.340 0.035 0.000 0.287 181 L C 1.220 178.166 176.870 0.128 0.000 1.243 181 L CA 0.996 55.888 54.840 0.086 0.000 0.890 181 L CB 0.165 42.307 42.059 0.138 0.000 1.134 181 L HN 0.690 nan 8.230 nan 0.000 0.502 182 R N 1.923 122.555 120.500 0.221 0.000 2.774 182 R HA 0.781 5.142 4.340 0.035 0.000 0.279 182 R C -0.672 175.737 176.300 0.182 0.000 1.022 182 R CA -0.493 55.746 56.100 0.232 0.000 0.855 182 R CB 1.509 31.846 30.300 0.062 0.000 1.279 182 R HN 0.756 nan 8.270 nan 0.000 0.485 183 G N -0.212 108.708 108.800 0.200 0.000 2.357 183 G HA2 0.061 4.042 3.960 0.035 0.000 0.643 183 G HA3 0.061 4.042 3.960 0.035 0.000 0.643 183 G C -0.271 174.750 174.900 0.200 0.000 1.358 183 G CA -0.408 44.728 45.100 0.060 0.000 0.986 183 G HN 0.439 nan 8.290 nan 0.000 0.620 184 L N -0.638 120.635 121.223 0.083 0.000 2.168 184 L HA 0.290 4.651 4.340 0.035 0.000 0.203 184 L C 1.838 178.794 176.870 0.144 0.000 1.078 184 L CA 0.492 55.407 54.840 0.125 0.000 0.780 184 L CB -0.016 42.080 42.059 0.061 0.000 0.939 184 L HN 0.492 nan 8.230 nan 0.000 0.451 185 R N 0.312 120.804 120.500 -0.013 0.000 2.265 185 R HA 0.412 4.773 4.340 0.035 0.000 0.319 185 R C -1.681 174.481 176.300 -0.229 0.000 1.006 185 R CA -0.277 55.804 56.100 -0.033 0.000 0.880 185 R CB 0.717 30.979 30.300 -0.063 0.000 1.077 185 R HN -0.160 nan 8.270 nan 0.000 0.454 186 F N 1.516 121.493 119.950 0.045 0.000 2.578 186 F HA 0.162 4.692 4.527 0.005 0.000 0.311 186 F C -0.021 175.803 175.800 0.041 0.000 1.094 186 F CA -0.983 57.049 58.000 0.054 0.000 0.923 186 F CB 1.811 40.837 39.000 0.044 0.000 1.230 186 F HN 0.423 nan 8.300 nan 0.000 0.450 187 D N 5.349 125.872 120.400 0.205 0.000 2.359 187 D HA 0.134 4.796 4.640 0.035 0.000 0.250 187 D C -1.459 174.926 176.300 0.143 0.000 1.264 187 D CA -2.196 51.882 54.000 0.130 0.000 0.911 187 D CB 1.158 42.017 40.800 0.099 0.000 1.056 187 D HN 0.145 nan 8.370 nan 0.000 0.499 188 P HA -0.204 nan 4.420 nan 0.000 0.216 188 P C 1.169 178.511 177.300 0.070 0.000 1.153 188 P CA 0.817 63.965 63.100 0.080 0.000 0.858 188 P CB 0.463 32.196 31.700 0.055 0.000 0.789 189 E N 0.438 120.674 120.200 0.060 0.000 2.077 189 E HA -0.154 4.217 4.350 0.035 0.000 0.193 189 E C 2.026 178.682 176.600 0.093 0.000 0.989 189 E CA 1.472 57.903 56.400 0.053 0.000 0.800 189 E CB -0.527 29.188 29.700 0.025 0.000 0.746 189 E HN 0.119 nan 8.360 nan 0.000 0.452 190 A N 0.635 123.530 122.820 0.125 0.000 1.898 190 A HA -0.109 4.232 4.320 0.035 0.000 0.216 190 A C 2.588 180.328 177.584 0.260 0.000 1.181 190 A CA 1.506 53.681 52.037 0.231 0.000 0.620 190 A CB -0.714 18.419 19.000 0.222 0.000 0.819 190 A HN 0.180 nan 8.150 nan 0.000 0.442 191 V N 0.014 120.028 119.914 0.168 0.000 2.287 191 V HA -0.277 3.864 4.120 0.035 0.000 0.248 191 V C 3.075 179.200 176.094 0.051 0.000 1.053 191 V CA 2.082 64.439 62.300 0.096 0.000 1.027 191 V CB -1.349 30.509 31.823 0.059 0.000 0.646 191 V HN 0.616 nan 8.190 nan 0.000 0.447 192 A N 0.013 122.867 122.820 0.056 0.000 1.877 192 A HA -0.136 4.205 4.320 0.035 0.000 0.216 192 A C 2.433 180.041 177.584 0.040 0.000 1.186 192 A CA 2.231 54.286 52.037 0.029 0.000 0.620 192 A CB -0.904 18.113 19.000 0.027 0.000 0.822 192 A HN 0.596 nan 8.150 nan 0.000 0.443 193 A N -0.288 122.598 122.820 0.111 0.000 1.933 193 A HA 0.146 4.487 4.320 0.035 0.000 0.218 193 A C 2.475 180.142 177.584 0.138 0.000 1.175 193 A CA 2.160 54.301 52.037 0.173 0.000 0.628 193 A CB -0.922 18.247 19.000 0.281 0.000 0.814 193 A HN 1.027 nan 8.150 nan 0.000 0.444 194 A N -0.176 122.662 122.820 0.030 0.000 1.873 194 A HA -0.118 4.224 4.320 0.035 0.000 0.215 194 A C 2.236 179.635 177.584 -0.308 0.000 1.186 194 A CA 1.360 53.169 52.037 -0.381 0.000 0.616 194 A CB -0.469 18.296 19.000 -0.392 0.000 0.823 194 A HN 0.526 nan 8.150 nan 0.000 0.442 195 R N -0.417 119.990 120.500 -0.154 0.000 2.096 195 R HA -0.101 4.260 4.340 0.035 0.000 0.235 195 R C 2.398 178.616 176.300 -0.136 0.000 1.127 195 R CA 1.174 57.198 56.100 -0.127 0.000 0.968 195 R CB -0.476 29.779 30.300 -0.076 0.000 0.861 195 R HN 0.516 nan 8.270 nan 0.000 0.440 196 A N 1.276 124.028 122.820 -0.114 0.000 1.933 196 A HA -0.139 4.202 4.320 0.035 0.000 0.218 196 A C 1.883 179.380 177.584 -0.145 0.000 1.175 196 A CA 1.077 53.057 52.037 -0.094 0.000 0.628 196 A CB -0.258 18.713 19.000 -0.048 0.000 0.814 196 A HN 0.221 nan 8.150 nan 0.000 0.444 197 R N -1.190 119.150 120.500 -0.266 0.000 2.313 197 R HA 0.182 4.544 4.340 0.035 0.000 0.199 197 R C 1.069 177.133 176.300 -0.395 0.000 0.958 197 R CA 0.483 56.365 56.100 -0.363 0.000 1.047 197 R CB -0.169 29.790 30.300 -0.569 0.000 0.955 197 R HN 0.685 nan 8.270 nan 0.000 0.481 198 G N 1.400 110.024 108.800 -0.294 0.000 2.149 198 G HA2 -0.231 3.750 3.960 0.035 0.000 0.235 198 G HA3 -0.231 3.750 3.960 0.035 0.000 0.235 198 G C -0.323 174.501 174.900 -0.128 0.000 1.018 198 G CA -0.266 44.750 45.100 -0.141 0.000 0.728 198 G HN 0.342 nan 8.290 nan 0.000 0.508 199 H N 0.248 119.137 119.070 -0.303 0.000 2.551 199 H HA 0.525 5.100 4.556 0.032 0.000 0.358 199 H C 0.520 175.660 175.328 -0.314 0.000 1.151 199 H CA 0.362 56.084 56.048 -0.543 0.000 1.374 199 H CB 0.944 30.364 29.762 -0.570 0.000 1.473 199 H HN 0.104 nan 8.280 nan 0.000 0.574 200 T N 3.913 118.368 114.554 -0.165 0.000 2.743 200 T HA 0.403 4.774 4.350 0.035 0.000 0.292 200 T C 0.823 175.482 174.700 -0.068 0.000 0.972 200 T CA -0.502 61.603 62.100 0.008 0.000 0.967 200 T CB 0.056 69.029 68.868 0.176 0.000 0.926 200 T HN 0.295 nan 8.240 nan 0.000 0.459 201 I N 4.551 125.082 120.570 -0.065 0.000 2.330 201 I HA 0.426 4.617 4.170 0.035 0.000 0.289 201 I C -0.230 175.851 176.117 -0.060 0.000 1.001 201 I CA -0.591 60.662 61.300 -0.078 0.000 1.193 201 I CB 1.135 39.082 38.000 -0.088 0.000 1.345 201 I HN 0.483 nan 8.210 nan 0.000 0.461 202 I N 8.622 129.159 120.570 -0.056 0.000 2.428 202 I HA 0.317 4.508 4.170 0.035 0.000 0.279 202 I C -2.366 173.721 176.117 -0.049 0.000 1.040 202 I CA -1.939 59.333 61.300 -0.047 0.000 1.171 202 I CB 1.225 39.202 38.000 -0.038 0.000 1.312 202 I HN 0.211 nan 8.210 nan 0.000 0.470 203 P HA 0.061 nan 4.420 nan 0.000 0.269 203 P C 0.724 178.002 177.300 -0.036 0.000 1.215 203 P CA -0.325 62.747 63.100 -0.047 0.000 0.780 203 P CB 0.663 32.323 31.700 -0.066 0.000 0.898 204 M N 2.269 121.854 119.600 -0.026 0.000 2.149 204 M HA -0.184 4.317 4.480 0.035 0.000 0.261 204 M C 1.083 177.369 176.300 -0.023 0.000 1.064 204 M CA 1.877 57.159 55.300 -0.030 0.000 1.102 204 M CB -1.163 31.423 32.600 -0.024 0.000 1.369 204 M HN 0.249 nan 8.290 nan 0.000 0.408 205 D N 0.278 120.667 120.400 -0.019 0.000 2.158 205 D HA -0.187 4.475 4.640 0.035 0.000 0.197 205 D C 1.459 177.748 176.300 -0.020 0.000 0.995 205 D CA 1.672 55.663 54.000 -0.016 0.000 0.846 205 D CB -0.411 40.378 40.800 -0.018 0.000 0.941 205 D HN 0.452 nan 8.370 nan 0.000 0.456 206 D N -0.048 120.337 120.400 -0.026 0.000 2.144 206 D HA -0.088 4.573 4.640 0.035 0.000 0.200 206 D C 2.288 178.574 176.300 -0.023 0.000 0.978 206 D CA 0.295 54.280 54.000 -0.025 0.000 0.833 206 D CB -0.170 40.611 40.800 -0.030 0.000 0.961 206 D HN 0.064 nan 8.370 nan 0.000 0.470 207 V N 0.534 120.432 119.914 -0.027 0.000 2.358 207 V HA -0.208 3.933 4.120 0.035 0.000 0.246 207 V C 2.372 178.456 176.094 -0.017 0.000 1.047 207 V CA 1.814 64.098 62.300 -0.027 0.000 1.035 207 V CB -0.724 31.076 31.823 -0.040 0.000 0.658 207 V HN 0.235 nan 8.190 nan 0.000 0.452 208 T N 0.460 115.006 114.554 -0.014 0.000 2.708 208 T HA -0.132 4.240 4.350 0.035 0.000 0.266 208 T C 2.065 176.763 174.700 -0.005 0.000 1.037 208 T CA 1.645 63.741 62.100 -0.006 0.000 1.146 208 T CB -0.388 68.478 68.868 -0.003 0.000 0.865 208 T HN 0.560 nan 8.240 nan 0.000 0.435 209 A N 0.801 123.616 122.820 -0.008 0.000 1.930 209 A HA 0.045 4.387 4.320 0.035 0.000 0.217 209 A C 1.117 178.697 177.584 -0.006 0.000 1.175 209 A CA 1.400 53.433 52.037 -0.007 0.000 0.627 209 A CB -0.057 18.938 19.000 -0.009 0.000 0.815 209 A HN 0.501 nan 8.150 nan 0.000 0.443 210 D N -1.635 118.760 120.400 -0.008 0.000 2.362 210 D HA 0.138 4.800 4.640 0.035 0.000 0.232 210 D C 0.428 176.723 176.300 -0.009 0.000 1.329 210 D CA -0.512 53.484 54.000 -0.007 0.000 0.944 210 D CB 0.027 40.822 40.800 -0.007 0.000 1.471 210 D HN -0.042 nan 8.370 nan 0.000 0.533 211 L N 2.846 124.064 121.223 -0.008 0.000 2.046 211 L HA -0.017 4.344 4.340 0.035 0.000 0.208 211 L C 1.829 178.693 176.870 -0.010 0.000 1.077 211 L CA 2.422 57.255 54.840 -0.011 0.000 0.747 211 L CB -1.043 41.011 42.059 -0.008 0.000 0.896 211 L HN 0.511 nan 8.230 nan 0.000 0.432 212 A N -0.059 122.758 122.820 -0.006 0.000 1.908 212 A HA -0.167 4.174 4.320 0.035 0.000 0.218 212 A C 2.365 179.946 177.584 -0.006 0.000 1.181 212 A CA 1.737 53.772 52.037 -0.004 0.000 0.627 212 A CB -1.296 17.703 19.000 -0.001 0.000 0.818 212 A HN 0.525 nan 8.150 nan 0.000 0.445 213 G N -0.813 107.983 108.800 -0.007 0.000 2.408 213 G HA2 -0.074 3.907 3.960 0.035 0.000 0.217 213 G HA3 -0.074 3.907 3.960 0.035 0.000 0.217 213 G C 1.485 176.379 174.900 -0.010 0.000 1.150 213 G CA 1.147 46.242 45.100 -0.008 0.000 0.776 213 G HN 0.328 nan 8.290 nan 0.000 0.542 214 V N 1.094 121.000 119.914 -0.013 0.000 2.407 214 V HA -0.104 4.037 4.120 0.035 0.000 0.248 214 V C 2.880 178.967 176.094 -0.012 0.000 1.055 214 V CA 1.279 63.570 62.300 -0.015 0.000 1.049 214 V CB -0.363 31.446 31.823 -0.023 0.000 0.662 214 V HN 0.353 nan 8.190 nan 0.000 0.455 215 L N 0.208 121.424 121.223 -0.011 0.000 2.131 215 L HA -0.122 4.239 4.340 0.035 0.000 0.210 215 L C 2.581 179.449 176.870 -0.004 0.000 1.092 215 L CA 1.445 56.280 54.840 -0.009 0.000 0.759 215 L CB -0.778 41.275 42.059 -0.009 0.000 0.903 215 L HN 0.375 nan 8.230 nan 0.000 0.435 216 A N -0.691 122.127 122.820 -0.005 0.000 2.168 216 A HA -0.129 4.212 4.320 0.035 0.000 0.215 216 A C 2.062 179.643 177.584 -0.004 0.000 1.152 216 A CA 0.814 52.848 52.037 -0.005 0.000 0.716 216 A CB -0.212 18.785 19.000 -0.005 0.000 0.794 216 A HN 0.490 nan 8.150 nan 0.000 0.465 217 Q N -0.555 119.244 119.800 -0.002 0.000 2.360 217 Q HA 0.262 4.623 4.340 0.035 0.000 0.202 217 Q C -0.179 175.828 176.000 0.011 0.000 0.915 217 Q CA -0.198 55.606 55.803 0.002 0.000 0.943 217 Q CB 0.110 28.850 28.738 0.003 0.000 1.064 217 Q HN 0.576 nan 8.270 nan 0.000 0.511 218 L N 2.740 123.971 121.223 0.013 0.000 2.453 218 L HA 0.218 4.579 4.340 0.035 0.000 0.261 218 L C -1.782 175.101 176.870 0.021 0.000 1.179 218 L CA -1.910 52.949 54.840 0.031 0.000 0.813 218 L CB -0.091 41.989 42.059 0.035 0.000 1.110 218 L HN -0.024 nan 8.230 nan 0.000 0.466 219 P HA 0.131 nan 4.420 nan 0.000 0.270 219 P C -1.214 176.069 177.300 -0.029 0.000 1.223 219 P CA -0.176 62.931 63.100 0.012 0.000 0.785 219 P CB 0.643 32.388 31.700 0.074 0.000 0.923 220 R N -0.019 120.442 120.500 -0.064 0.000 2.538 220 R HA 0.485 4.847 4.340 0.035 0.000 0.292 220 R C 0.413 176.659 176.300 -0.090 0.000 1.008 220 R CA -0.314 55.749 56.100 -0.061 0.000 0.896 220 R CB 1.598 31.875 30.300 -0.039 0.000 1.187 220 R HN 0.809 nan 8.270 nan 0.000 0.440 221 G N 1.983 110.732 108.800 -0.084 0.000 2.225 221 G HA2 -0.262 3.720 3.960 0.035 0.000 0.267 221 G HA3 -0.262 3.720 3.960 0.035 0.000 0.267 221 G C -0.007 174.810 174.900 -0.138 0.000 1.024 221 G CA 0.245 45.292 45.100 -0.088 0.000 0.784 221 G HN 0.405 nan 8.290 nan 0.000 0.507 222 Q N -0.480 119.198 119.800 -0.204 0.000 2.306 222 Q HA 0.390 4.751 4.340 0.035 0.000 0.269 222 Q C -0.025 175.842 176.000 -0.222 0.000 1.053 222 Q CA -0.982 54.628 55.803 -0.322 0.000 0.879 222 Q CB 0.674 28.977 28.738 -0.724 0.000 1.344 222 Q HN 0.251 nan 8.270 nan 0.000 0.464 223 N N 0.582 119.170 118.700 -0.187 0.000 2.406 223 N HA 0.238 5.000 4.740 0.035 0.000 0.251 223 N C -0.935 174.530 175.510 -0.074 0.000 1.069 223 N CA 0.012 53.010 53.050 -0.087 0.000 0.947 223 N CB 1.007 39.489 38.487 -0.008 0.000 1.111 223 N HN 0.163 nan 8.380 nan 0.000 0.497 224 V N 3.327 123.159 119.914 -0.136 0.000 2.459 224 V HA 0.278 4.419 4.120 0.035 0.000 0.295 224 V C -0.613 175.324 176.094 -0.261 0.000 1.029 224 V CA -0.870 61.320 62.300 -0.184 0.000 0.874 224 V CB 1.328 32.952 31.823 -0.332 0.000 0.985 224 V HN 0.494 nan 8.190 nan 0.000 0.438 225 Y N 4.838 124.969 120.300 -0.282 0.000 2.335 225 Y HA 0.616 5.187 4.550 0.035 0.000 0.338 225 Y C -0.752 175.065 175.900 -0.138 0.000 0.977 225 Y CA -0.902 57.030 58.100 -0.280 0.000 1.114 225 Y CB 1.213 39.495 38.460 -0.297 0.000 1.182 225 Y HN 0.545 nan 8.280 nan 0.000 0.463 226 F N 4.243 123.975 119.950 -0.364 0.000 2.404 226 F HA 0.371 4.919 4.527 0.034 0.000 0.345 226 F C 0.392 176.047 175.800 -0.242 0.000 1.110 226 F CA -0.631 57.246 58.000 -0.205 0.000 1.130 226 F CB 1.518 40.421 39.000 -0.162 0.000 1.129 226 F HN 0.434 nan 8.300 nan 0.000 0.500 227 S N 3.809 119.675 115.700 0.277 0.000 2.733 227 S HA 0.548 5.039 4.470 0.035 0.000 0.307 227 S C -1.110 173.625 174.600 0.226 0.000 1.127 227 S CA -0.578 57.827 58.200 0.340 0.000 1.097 227 S CB 0.769 64.395 63.200 0.711 0.000 1.003 227 S HN 0.349 nan 8.310 nan 0.000 0.477 228 V N 5.226 125.217 119.914 0.128 0.000 2.328 228 V HA 0.390 4.532 4.120 0.035 0.000 0.278 228 V C -0.120 176.006 176.094 0.054 0.000 1.021 228 V CA -0.858 61.491 62.300 0.082 0.000 0.838 228 V CB 1.354 33.225 31.823 0.080 0.000 0.999 228 V HN 0.825 nan 8.190 nan 0.000 0.447 229 D N 3.880 124.308 120.400 0.047 0.000 2.313 229 D HA 0.146 4.808 4.640 0.035 0.000 0.239 229 D C 1.186 177.561 176.300 0.125 0.000 1.142 229 D CA -0.287 53.723 54.000 0.017 0.000 0.847 229 D CB 2.189 43.056 40.800 0.112 0.000 1.082 229 D HN 0.402 nan 8.370 nan 0.000 0.480 230 V N 2.186 122.201 119.914 0.168 0.000 2.688 230 V HA -0.222 3.919 4.120 0.035 0.000 0.256 230 V C 1.341 177.610 176.094 0.292 0.000 1.084 230 V CA 2.004 64.482 62.300 0.295 0.000 1.103 230 V CB -0.706 31.234 31.823 0.195 0.000 0.688 230 V HN 0.553 nan 8.190 nan 0.000 0.480 231 D N 1.131 121.644 120.400 0.190 0.000 2.378 231 D HA 0.063 4.724 4.640 0.035 0.000 0.227 231 D C 1.958 178.306 176.300 0.079 0.000 1.012 231 D CA 1.021 55.118 54.000 0.162 0.000 0.905 231 D CB -0.520 40.393 40.800 0.189 0.000 0.895 231 D HN 0.464 nan 8.370 nan 0.000 0.532 232 G N -0.678 108.128 108.800 0.009 0.000 2.443 232 G HA2 -0.046 3.935 3.960 0.035 0.000 0.219 232 G HA3 -0.046 3.935 3.960 0.035 0.000 0.219 232 G C 0.332 175.075 174.900 -0.261 0.000 1.131 232 G CA -0.083 44.911 45.100 -0.176 0.000 0.775 232 G HN 0.223 nan 8.290 nan 0.000 0.547 233 F N 0.809 120.767 119.950 0.013 0.000 2.410 233 F HA 0.243 4.792 4.527 0.038 0.000 0.334 233 F C 0.875 176.692 175.800 0.028 0.000 1.134 233 F CA -1.124 56.886 58.000 0.016 0.000 1.227 233 F CB 0.635 39.651 39.000 0.027 0.000 1.194 233 F HN -0.110 nan 8.300 nan 0.000 0.571 234 D N 2.856 123.385 120.400 0.216 0.000 2.488 234 D HA -0.005 4.656 4.640 0.035 0.000 0.238 234 D C -1.726 174.657 176.300 0.138 0.000 1.138 234 D CA -1.014 53.067 54.000 0.135 0.000 0.873 234 D CB 1.461 42.328 40.800 0.112 0.000 1.183 234 D HN 0.190 nan 8.370 nan 0.000 0.458 235 P HA -0.095 nan 4.420 nan 0.000 0.219 235 P C 0.782 178.129 177.300 0.079 0.000 1.146 235 P CA 1.082 64.239 63.100 0.095 0.000 0.808 235 P CB 0.178 31.928 31.700 0.083 0.000 0.779 236 A N -0.841 122.022 122.820 0.072 0.000 1.969 236 A HA -0.105 4.236 4.320 0.035 0.000 0.218 236 A C 2.211 179.828 177.584 0.056 0.000 1.169 236 A CA 1.559 53.630 52.037 0.057 0.000 0.635 236 A CB -1.436 17.594 19.000 0.051 0.000 0.810 236 A HN 0.053 nan 8.150 nan 0.000 0.445 237 V N -0.203 119.756 119.914 0.076 0.000 2.379 237 V HA 0.034 4.176 4.120 0.035 0.000 0.243 237 V C 0.712 176.835 176.094 0.049 0.000 1.035 237 V CA 0.945 63.285 62.300 0.066 0.000 1.035 237 V CB -0.242 31.645 31.823 0.107 0.000 0.673 237 V HN 0.432 nan 8.190 nan 0.000 0.457 238 I N 2.281 122.900 120.570 0.081 0.000 2.668 238 I HA 0.256 4.447 4.170 0.035 0.000 0.276 238 I C -1.856 174.313 176.117 0.086 0.000 1.139 238 I CA -1.843 59.498 61.300 0.069 0.000 1.133 238 I CB 0.957 39.007 38.000 0.084 0.000 1.327 238 I HN 0.206 nan 8.210 nan 0.000 0.520 239 P HA -0.005 nan 4.420 nan 0.000 0.236 239 P C 0.933 178.271 177.300 0.063 0.000 1.177 239 P CA 0.526 63.665 63.100 0.065 0.000 0.773 239 P CB 0.545 32.274 31.700 0.049 0.000 0.878 240 G N 0.007 108.842 108.800 0.059 0.000 2.916 240 G HA2 0.287 4.269 3.960 0.035 0.000 0.280 240 G HA3 0.287 4.269 3.960 0.035 0.000 0.280 240 G C -0.485 174.457 174.900 0.070 0.000 0.758 240 G CA 0.248 45.382 45.100 0.056 0.000 1.993 240 G HN 0.216 nan 8.290 nan 0.000 0.564 241 T N -0.161 114.437 114.554 0.073 0.000 2.885 241 T HA 0.342 4.713 4.350 0.035 0.000 0.322 241 T C 1.335 176.082 174.700 0.079 0.000 1.387 241 T CA 0.249 62.402 62.100 0.088 0.000 1.041 241 T CB 1.491 70.432 68.868 0.122 0.000 1.287 241 T HN 0.200 nan 8.240 nan 0.000 0.491 242 S N 1.899 117.645 115.700 0.077 0.000 2.359 242 S HA -0.021 4.470 4.470 0.035 0.000 0.223 242 S C 0.733 175.456 174.600 0.206 0.000 1.039 242 S CA 1.756 59.994 58.200 0.064 0.000 1.042 242 S CB -0.168 63.082 63.200 0.083 0.000 0.915 242 S HN 0.674 nan 8.310 nan 0.000 0.439 243 S N 2.997 118.845 115.700 0.247 0.000 2.252 243 S HA 0.422 4.913 4.470 0.035 0.000 0.187 243 S C -2.692 172.069 174.600 0.268 0.000 1.587 243 S CA -1.075 57.306 58.200 0.301 0.000 1.215 243 S CB 1.746 65.083 63.200 0.229 0.000 1.085 243 S HN 0.509 nan 8.310 nan 0.000 0.466 244 P HA 0.423 nan 4.420 nan 0.000 0.274 244 P C -0.614 176.761 177.300 0.126 0.000 1.231 244 P CA -0.222 62.972 63.100 0.157 0.000 0.790 244 P CB 0.808 32.586 31.700 0.129 0.000 0.951 245 E N 2.565 122.809 120.200 0.075 0.000 2.246 245 E HA 0.398 4.770 4.350 0.035 0.000 0.266 245 E C -2.403 174.216 176.600 0.032 0.000 0.880 245 E CA -2.815 53.604 56.400 0.032 0.000 0.762 245 E CB 1.298 30.964 29.700 -0.055 0.000 1.180 245 E HN 0.308 nan 8.360 nan 0.000 0.416 246 P HA 0.048 nan 4.420 nan 0.000 0.270 246 P C -0.803 176.515 177.300 0.030 0.000 1.227 246 P CA 0.141 63.264 63.100 0.038 0.000 0.788 246 P CB 0.410 32.132 31.700 0.037 0.000 0.926 247 D N -0.996 119.424 120.400 0.033 0.000 2.828 247 D HA -0.119 4.542 4.640 0.035 0.000 0.241 247 D C 0.770 177.081 176.300 0.018 0.000 1.142 247 D CA 1.291 55.307 54.000 0.027 0.000 0.755 247 D CB -1.573 39.240 40.800 0.023 0.000 1.014 247 D HN 0.637 nan 8.370 nan 0.000 0.420 248 G N -0.620 108.196 108.800 0.027 0.000 2.671 248 G HA2 0.664 4.646 3.960 0.035 0.000 0.275 248 G HA3 0.664 4.646 3.960 0.035 0.000 0.275 248 G C 0.370 175.276 174.900 0.010 0.000 1.368 248 G CA -0.925 44.178 45.100 0.005 0.000 1.044 248 G HN 0.207 nan 8.290 nan 0.000 0.543 249 L N 0.942 122.139 121.223 -0.043 0.000 2.426 249 L HA 0.271 4.632 4.340 0.035 0.000 0.271 249 L C 1.401 178.370 176.870 0.165 0.000 1.169 249 L CA -0.544 54.276 54.840 -0.034 0.000 0.836 249 L CB 0.827 42.712 42.059 -0.289 0.000 1.112 249 L HN 0.687 nan 8.230 nan 0.000 0.465 250 T N -1.530 113.123 114.554 0.166 0.000 2.816 250 T HA 0.051 4.422 4.350 0.035 0.000 0.282 250 T C 0.874 175.796 174.700 0.370 0.000 0.993 250 T CA -0.298 61.940 62.100 0.229 0.000 0.994 250 T CB 0.645 69.603 68.868 0.149 0.000 1.025 250 T HN 0.536 nan 8.240 nan 0.000 0.529 251 Y N 1.350 121.757 120.300 0.179 0.000 2.128 251 Y HA -0.045 4.527 4.550 0.036 0.000 0.284 251 Y C 2.698 178.687 175.900 0.148 0.000 1.154 251 Y CA 2.059 60.218 58.100 0.099 0.000 1.149 251 Y CB -0.924 37.486 38.460 -0.083 0.000 0.976 251 Y HN 0.808 nan 8.280 nan 0.000 0.505 252 A N 0.202 123.211 122.820 0.315 0.000 1.908 252 A HA -0.272 4.069 4.320 0.035 0.000 0.218 252 A C 2.086 179.719 177.584 0.082 0.000 1.181 252 A CA 2.051 54.203 52.037 0.192 0.000 0.627 252 A CB -0.775 18.316 19.000 0.151 0.000 0.818 252 A HN 0.692 nan 8.150 nan 0.000 0.445 253 Q N -0.906 118.942 119.800 0.080 0.000 2.046 253 Q HA -0.088 4.273 4.340 0.035 0.000 0.200 253 Q C 2.269 178.253 176.000 -0.028 0.000 0.975 253 Q CA 1.211 57.026 55.803 0.019 0.000 0.836 253 Q CB -0.471 28.273 28.738 0.010 0.000 0.896 253 Q HN 0.680 nan 8.270 nan 0.000 0.428 254 G N 0.789 109.586 108.800 -0.005 0.000 2.418 254 G HA2 -0.291 3.690 3.960 0.035 0.000 0.217 254 G HA3 -0.291 3.690 3.960 0.035 0.000 0.217 254 G C 1.372 176.212 174.900 -0.099 0.000 1.158 254 G CA 0.987 46.030 45.100 -0.096 0.000 0.771 254 G HN 0.188 nan 8.290 nan 0.000 0.545 255 M N 0.558 120.084 119.600 -0.124 0.000 2.229 255 M HA 0.144 4.646 4.480 0.035 0.000 0.264 255 M C 2.326 178.566 176.300 -0.100 0.000 1.063 255 M CA 1.305 56.503 55.300 -0.171 0.000 1.114 255 M CB -0.249 32.227 32.600 -0.206 0.000 1.387 255 M HN 0.132 nan 8.290 nan 0.000 0.420 256 K N -0.424 119.941 120.400 -0.059 0.000 2.097 256 K HA -0.091 4.250 4.320 0.035 0.000 0.206 256 K C 1.901 178.464 176.600 -0.063 0.000 1.049 256 K CA 1.553 57.815 56.287 -0.041 0.000 0.933 256 K CB -0.325 32.164 32.500 -0.018 0.000 0.717 256 K HN 0.382 nan 8.250 nan 0.000 0.442 257 I N 1.103 121.621 120.570 -0.087 0.000 2.202 257 I HA -0.290 3.901 4.170 0.035 0.000 0.242 257 I C 2.185 178.221 176.117 -0.134 0.000 1.091 257 I CA 1.206 62.448 61.300 -0.095 0.000 1.368 257 I CB -0.237 37.695 38.000 -0.114 0.000 1.058 257 I HN 0.105 nan 8.210 nan 0.000 0.410 258 L N 0.456 121.539 121.223 -0.234 0.000 2.046 258 L HA -0.197 4.165 4.340 0.035 0.000 0.208 258 L C 2.875 179.623 176.870 -0.203 0.000 1.077 258 L CA 1.358 55.947 54.840 -0.420 0.000 0.747 258 L CB -0.804 40.938 42.059 -0.529 0.000 0.896 258 L HN 0.243 nan 8.230 nan 0.000 0.432 259 A N 0.120 122.866 122.820 -0.123 0.000 1.908 259 A HA -0.192 4.149 4.320 0.035 0.000 0.218 259 A C 2.540 180.083 177.584 -0.068 0.000 1.181 259 A CA 1.847 53.844 52.037 -0.066 0.000 0.627 259 A CB -0.703 18.272 19.000 -0.041 0.000 0.818 259 A HN 0.414 nan 8.150 nan 0.000 0.445 260 A N -0.145 122.644 122.820 -0.052 0.000 1.877 260 A HA 0.154 4.496 4.320 0.035 0.000 0.216 260 A C 2.538 180.113 177.584 -0.015 0.000 1.186 260 A CA 2.209 54.222 52.037 -0.040 0.000 0.620 260 A CB -1.111 17.875 19.000 -0.024 0.000 0.822 260 A HN 1.096 nan 8.150 nan 0.000 0.443 261 A N -0.234 122.618 122.820 0.053 0.000 1.902 261 A HA 0.169 4.510 4.320 0.035 0.000 0.217 261 A C 2.444 180.123 177.584 0.158 0.000 1.181 261 A CA 2.037 54.167 52.037 0.154 0.000 0.623 261 A CB -0.950 18.270 19.000 0.366 0.000 0.818 261 A HN 1.116 nan 8.150 nan 0.000 0.443 262 A N -0.627 122.313 122.820 0.201 0.000 2.067 262 A HA 0.291 4.632 4.320 0.035 0.000 0.219 262 A C 2.219 179.734 177.584 -0.116 0.000 1.158 262 A CA 1.630 53.736 52.037 0.115 0.000 0.661 262 A CB -0.578 18.516 19.000 0.156 0.000 0.801 262 A HN 0.995 nan 8.150 nan 0.000 0.452 263 A N -0.756 121.917 122.820 -0.245 0.000 2.132 263 A HA 0.078 4.419 4.320 0.035 0.000 0.213 263 A C 1.357 178.847 177.584 -0.158 0.000 1.154 263 A CA 0.803 52.536 52.037 -0.506 0.000 0.753 263 A CB -0.066 18.596 19.000 -0.565 0.000 0.826 263 A HN 0.476 nan 8.150 nan 0.000 0.469 264 N N 0.042 118.695 118.700 -0.078 0.000 2.170 264 N HA 0.126 4.887 4.740 0.035 0.000 0.222 264 N C -0.754 174.731 175.510 -0.043 0.000 1.218 264 N CA 0.016 53.044 53.050 -0.036 0.000 0.889 264 N CB 0.528 38.999 38.487 -0.027 0.000 1.083 264 N HN 0.405 nan 8.380 nan 0.000 0.520 265 N N -0.259 118.409 118.700 -0.055 0.000 2.774 265 N HA 0.258 5.020 4.740 0.035 0.000 0.264 265 N C -1.012 174.442 175.510 -0.095 0.000 1.415 265 N CA -0.247 52.751 53.050 -0.085 0.000 0.815 265 N CB 1.473 39.892 38.487 -0.113 0.000 1.514 265 N HN -0.280 nan 8.380 nan 0.000 0.523 266 T N 0.948 115.435 114.554 -0.111 0.000 2.762 266 T HA 0.273 4.644 4.350 0.035 0.000 0.303 266 T C 0.173 174.782 174.700 -0.150 0.000 0.977 266 T CA -0.395 61.641 62.100 -0.107 0.000 0.961 266 T CB 0.286 69.108 68.868 -0.076 0.000 0.944 266 T HN 0.119 nan 8.240 nan 0.000 0.481 267 V N 5.372 125.174 119.914 -0.187 0.000 2.470 267 V HA 0.080 4.222 4.120 0.035 0.000 0.276 267 V C 1.474 177.482 176.094 -0.144 0.000 1.040 267 V CA -0.066 62.072 62.300 -0.271 0.000 1.008 267 V CB 0.860 32.518 31.823 -0.275 0.000 0.990 267 V HN 0.853 nan 8.190 nan 0.000 0.477 268 V N 2.072 121.935 119.914 -0.084 0.000 3.650 268 V HA 0.742 4.883 4.120 0.035 0.000 0.271 268 V C 0.731 176.970 176.094 0.243 0.000 1.281 268 V CA 0.828 63.202 62.300 0.123 0.000 1.120 268 V CB -0.200 31.784 31.823 0.269 0.000 0.856 268 V HN 1.051 nan 8.190 nan 0.000 0.443 269 G N -0.398 108.403 108.800 0.003 0.000 2.316 269 G HA2 0.504 4.485 3.960 0.035 0.000 0.296 269 G HA3 0.504 4.485 3.960 0.035 0.000 0.296 269 G C -2.117 172.572 174.900 -0.351 0.000 1.399 269 G CA -0.141 44.940 45.100 -0.031 0.000 0.833 269 G HN 0.698 nan 8.290 nan 0.000 0.565 270 L N 0.434 121.467 121.223 -0.317 0.000 2.505 270 L HA 0.721 5.082 4.340 0.035 0.000 0.259 270 L C -1.795 175.002 176.870 -0.122 0.000 0.952 270 L CA -0.828 53.849 54.840 -0.273 0.000 0.840 270 L CB 2.408 44.477 42.059 0.016 0.000 1.358 270 L HN 0.932 nan 8.230 nan 0.000 0.409 271 D N 4.027 124.402 120.400 -0.041 0.000 2.433 271 D HA 0.482 5.143 4.640 0.035 0.000 0.236 271 D C -1.437 174.924 176.300 0.100 0.000 1.026 271 D CA -0.542 53.557 54.000 0.164 0.000 0.884 271 D CB 2.282 43.285 40.800 0.339 0.000 1.384 271 D HN 0.420 nan 8.370 nan 0.000 0.477 272 L N 2.496 123.774 121.223 0.092 0.000 2.377 272 L HA 0.581 4.942 4.340 0.035 0.000 0.270 272 L C -1.055 175.849 176.870 0.057 0.000 0.991 272 L CA -0.747 54.133 54.840 0.067 0.000 0.851 272 L CB 0.709 42.806 42.059 0.064 0.000 1.218 272 L HN 0.652 nan 8.230 nan 0.000 0.420 273 V N 2.185 122.103 119.914 0.007 0.000 3.113 273 V HA 0.727 4.869 4.120 0.035 0.000 0.316 273 V C 0.245 176.339 176.094 -0.002 0.000 1.125 273 V CA -0.518 61.770 62.300 -0.020 0.000 1.026 273 V CB 2.004 33.741 31.823 -0.143 0.000 1.080 273 V HN 0.759 nan 8.190 nan 0.000 0.444 274 E N -0.421 119.801 120.200 0.036 0.000 3.628 274 E HA -0.189 4.182 4.350 0.035 0.000 0.309 274 E C -0.140 176.510 176.600 0.083 0.000 0.839 274 E CA 0.971 57.413 56.400 0.071 0.000 1.123 274 E CB -1.044 28.710 29.700 0.091 0.000 1.568 274 E HN 0.787 nan 8.360 nan 0.000 0.440 275 L N 0.612 121.884 121.223 0.081 0.000 2.416 275 L HA 0.331 4.693 4.340 0.035 0.000 0.272 275 L C 0.185 177.105 176.870 0.083 0.000 1.161 275 L CA 0.468 55.360 54.840 0.086 0.000 0.845 275 L CB 0.566 42.677 42.059 0.087 0.000 1.119 275 L HN 0.131 nan 8.230 nan 0.000 0.464 276 A N 6.606 129.474 122.820 0.081 0.000 2.709 276 A HA 0.502 4.844 4.320 0.035 0.000 0.332 276 A C -2.069 175.566 177.584 0.086 0.000 1.241 276 A CA -1.225 50.862 52.037 0.083 0.000 0.782 276 A CB 0.703 19.736 19.000 0.054 0.000 1.109 276 A HN 0.616 nan 8.150 nan 0.000 0.472 277 P HA -0.197 nan 4.420 nan 0.000 0.216 277 P C 1.370 178.702 177.300 0.053 0.000 1.150 277 P CA 1.537 64.683 63.100 0.077 0.000 0.837 277 P CB 0.067 31.820 31.700 0.089 0.000 0.786 278 N N 0.167 118.914 118.700 0.077 0.000 2.443 278 N HA -0.127 4.634 4.740 0.035 0.000 0.184 278 N C 1.246 176.769 175.510 0.023 0.000 1.037 278 N CA 1.081 54.156 53.050 0.041 0.000 0.896 278 N CB -1.133 37.408 38.487 0.090 0.000 0.959 278 N HN 0.265 nan 8.380 nan 0.000 0.442 279 L N -0.520 120.720 121.223 0.028 0.000 2.607 279 L HA 0.209 4.570 4.340 0.035 0.000 0.228 279 L C -0.088 176.792 176.870 0.017 0.000 1.123 279 L CA 0.041 54.888 54.840 0.012 0.000 0.890 279 L CB -0.037 42.025 42.059 0.006 0.000 1.103 279 L HN -0.030 nan 8.230 nan 0.000 0.468 280 D N 0.403 120.814 120.400 0.019 0.000 2.363 280 D HA 0.173 4.834 4.640 0.035 0.000 0.258 280 D C -1.758 174.546 176.300 0.006 0.000 1.259 280 D CA -1.696 52.313 54.000 0.016 0.000 0.921 280 D CB 1.471 42.285 40.800 0.023 0.000 1.201 280 D HN -0.163 nan 8.370 nan 0.000 0.524 281 P HA -0.085 nan 4.420 nan 0.000 0.234 281 P C 1.101 178.396 177.300 -0.009 0.000 1.167 281 P CA 0.751 63.846 63.100 -0.008 0.000 0.763 281 P CB 0.030 31.724 31.700 -0.010 0.000 0.835 282 T N -4.872 109.679 114.554 -0.005 0.000 3.067 282 T HA 0.212 4.584 4.350 0.035 0.000 0.261 282 T C 1.714 176.409 174.700 -0.009 0.000 1.110 282 T CA 0.912 63.007 62.100 -0.008 0.000 1.113 282 T CB -1.027 67.838 68.868 -0.006 0.000 0.917 282 T HN 0.208 nan 8.240 nan 0.000 0.499 283 G N 2.569 111.366 108.800 -0.004 0.000 2.189 283 G HA2 -0.417 3.564 3.960 0.035 0.000 0.267 283 G HA3 -0.417 3.564 3.960 0.035 0.000 0.267 283 G C 1.053 175.950 174.900 -0.005 0.000 0.975 283 G CA 0.755 45.853 45.100 -0.003 0.000 0.644 283 G HN 0.839 nan 8.290 nan 0.000 0.537 284 R N 0.254 120.748 120.500 -0.009 0.000 2.115 284 R HA 0.142 4.503 4.340 0.035 0.000 0.230 284 R C 2.330 178.620 176.300 -0.016 0.000 1.111 284 R CA 1.824 57.913 56.100 -0.019 0.000 0.976 284 R CB -0.609 29.677 30.300 -0.023 0.000 0.870 284 R HN 0.289 nan 8.270 nan 0.000 0.445 285 S N 1.821 117.522 115.700 0.001 0.000 2.353 285 S HA -0.178 4.313 4.470 0.035 0.000 0.222 285 S C 1.811 176.419 174.600 0.012 0.000 1.035 285 S CA 1.764 59.968 58.200 0.008 0.000 1.025 285 S CB -0.219 62.999 63.200 0.029 0.000 0.902 285 S HN 0.636 nan 8.310 nan 0.000 0.440 286 E N 1.440 121.655 120.200 0.024 0.000 2.152 286 E HA -0.053 4.318 4.350 0.035 0.000 0.192 286 E C 2.044 178.662 176.600 0.029 0.000 0.983 286 E CA 0.675 57.099 56.400 0.040 0.000 0.818 286 E CB -0.575 29.155 29.700 0.051 0.000 0.758 286 E HN 0.441 nan 8.360 nan 0.000 0.467 287 L N 0.095 121.321 121.223 0.005 0.000 2.056 287 L HA -0.161 4.201 4.340 0.035 0.000 0.207 287 L C 2.530 179.385 176.870 -0.025 0.000 1.078 287 L CA 0.670 55.503 54.840 -0.012 0.000 0.749 287 L CB -0.312 41.730 42.059 -0.029 0.000 0.901 287 L HN 0.100 nan 8.230 nan 0.000 0.433 288 L N -1.228 119.971 121.223 -0.040 0.000 2.109 288 L HA -0.137 4.224 4.340 0.035 0.000 0.207 288 L C 2.418 179.318 176.870 0.050 0.000 1.086 288 L CA 1.556 56.366 54.840 -0.049 0.000 0.760 288 L CB -0.571 41.439 42.059 -0.082 0.000 0.910 288 L HN 0.217 nan 8.230 nan 0.000 0.437 289 M N -1.325 118.286 119.600 0.018 0.000 2.319 289 M HA -0.012 4.489 4.480 0.035 0.000 0.265 289 M C 2.377 178.736 176.300 0.098 0.000 1.068 289 M CA 1.373 56.691 55.300 0.029 0.000 1.118 289 M CB -1.340 31.276 32.600 0.026 0.000 1.395 289 M HN 0.271 nan 8.290 nan 0.000 0.435 290 A N 0.086 122.970 122.820 0.106 0.000 1.898 290 A HA -0.156 4.185 4.320 0.035 0.000 0.216 290 A C 2.385 180.041 177.584 0.121 0.000 1.181 290 A CA 1.530 53.662 52.037 0.158 0.000 0.620 290 A CB -0.644 18.416 19.000 0.098 0.000 0.819 290 A HN 0.457 nan 8.150 nan 0.000 0.442 291 R N -0.698 119.842 120.500 0.066 0.000 2.092 291 R HA -0.103 4.258 4.340 0.035 0.000 0.231 291 R C 2.020 178.390 176.300 0.118 0.000 1.119 291 R CA 1.557 57.678 56.100 0.034 0.000 0.970 291 R CB -0.403 29.873 30.300 -0.039 0.000 0.864 291 R HN 0.435 nan 8.270 nan 0.000 0.440 292 L N 0.673 122.008 121.223 0.186 0.000 2.042 292 L HA -0.154 4.207 4.340 0.035 0.000 0.210 292 L C 2.110 179.023 176.870 0.073 0.000 1.076 292 L CA 1.429 56.323 54.840 0.090 0.000 0.749 292 L CB -0.227 41.790 42.059 -0.071 0.000 0.893 292 L HN -0.011 nan 8.230 nan 0.000 0.432 293 V N -0.749 119.248 119.914 0.139 0.000 2.295 293 V HA -0.302 3.839 4.120 0.035 0.000 0.246 293 V C 2.555 178.796 176.094 0.244 0.000 1.049 293 V CA 1.824 64.245 62.300 0.201 0.000 1.024 293 V CB -0.563 31.455 31.823 0.324 0.000 0.648 293 V HN 0.398 nan 8.190 nan 0.000 0.447 294 M N -0.384 119.351 119.600 0.225 0.000 2.117 294 M HA -0.165 4.336 4.480 0.035 0.000 0.262 294 M C 2.173 178.524 176.300 0.086 0.000 1.065 294 M CA 1.660 57.078 55.300 0.196 0.000 1.114 294 M CB -1.269 31.381 32.600 0.083 0.000 1.361 294 M HN 0.496 nan 8.290 nan 0.000 0.408 295 E N -0.426 119.771 120.200 -0.005 0.000 2.106 295 E HA -0.137 4.234 4.350 0.035 0.000 0.192 295 E C 1.666 178.303 176.600 0.061 0.000 0.984 295 E CA 1.496 57.884 56.400 -0.021 0.000 0.806 295 E CB 0.208 29.911 29.700 0.005 0.000 0.750 295 E HN 0.417 nan 8.360 nan 0.000 0.458 296 T N 1.156 115.753 114.554 0.072 0.000 2.821 296 T HA -0.101 4.270 4.350 0.035 0.000 0.267 296 T C 1.798 176.610 174.700 0.186 0.000 1.046 296 T CA 0.901 63.044 62.100 0.072 0.000 1.139 296 T CB -0.109 68.769 68.868 0.017 0.000 0.871 296 T HN 0.159 nan 8.240 nan 0.000 0.454 297 L N 0.342 121.722 121.223 0.262 0.000 2.083 297 L HA -0.106 4.255 4.340 0.035 0.000 0.209 297 L C 2.842 179.976 176.870 0.440 0.000 1.083 297 L CA 0.775 55.856 54.840 0.403 0.000 0.752 297 L CB -0.647 41.688 42.059 0.460 0.000 0.899 297 L HN 0.381 nan 8.230 nan 0.000 0.433 298 C N -0.208 119.281 119.300 0.316 0.000 2.413 298 C HA -0.128 4.353 4.460 0.035 0.000 0.276 298 C C 2.754 177.912 174.990 0.280 0.000 1.248 298 C CA 0.580 59.773 59.018 0.291 0.000 1.742 298 C CB -0.649 27.201 27.740 0.183 0.000 2.017 298 C HN 0.505 nan 8.230 nan 0.000 0.481 299 E N 0.470 120.801 120.200 0.218 0.000 2.072 299 E HA -0.118 4.253 4.350 0.035 0.000 0.191 299 E C 2.322 179.054 176.600 0.220 0.000 0.985 299 E CA 0.946 57.462 56.400 0.192 0.000 0.801 299 E CB -0.658 29.097 29.700 0.092 0.000 0.750 299 E HN 0.495 nan 8.360 nan 0.000 0.452 300 V N 0.767 120.805 119.914 0.207 0.000 2.343 300 V HA -0.225 3.916 4.120 0.035 0.000 0.247 300 V C 2.038 178.131 176.094 -0.001 0.000 1.051 300 V CA 1.617 63.972 62.300 0.091 0.000 1.036 300 V CB -0.570 31.278 31.823 0.043 0.000 0.654 300 V HN 0.124 nan 8.190 nan 0.000 0.451 301 F N -0.117 119.924 119.950 0.151 0.000 2.661 301 F HA -0.001 4.548 4.527 0.035 0.000 0.298 301 F C 1.964 177.839 175.800 0.125 0.000 1.137 301 F CA 0.818 58.892 58.000 0.125 0.000 1.454 301 F CB -0.291 38.777 39.000 0.113 0.000 1.103 301 F HN 0.178 nan 8.300 nan 0.000 0.577 302 D N -1.357 119.222 120.400 0.300 0.000 2.277 302 D HA -0.069 4.593 4.640 0.035 0.000 0.208 302 D C 0.414 176.697 176.300 -0.027 0.000 0.962 302 D CA 1.147 55.252 54.000 0.176 0.000 0.865 302 D CB -0.144 40.798 40.800 0.236 0.000 0.939 302 D HN 0.272 nan 8.370 nan 0.000 0.510 303 H N -1.052 118.042 119.070 0.041 0.000 2.500 303 H HA 0.346 4.923 4.556 0.036 0.000 0.243 303 H C -0.776 174.531 175.328 -0.034 0.000 1.318 303 H CA -0.435 55.618 56.048 0.009 0.000 1.077 303 H CB 0.279 30.047 29.762 0.010 0.000 1.748 303 H HN -0.241 nan 8.280 nan 0.000 0.556 304 V N 2.615 122.547 119.914 0.030 0.000 2.385 304 V HA 0.140 4.282 4.120 0.035 0.000 0.269 304 V C 0.165 176.254 176.094 -0.009 0.000 1.043 304 V CA -0.547 61.733 62.300 -0.032 0.000 0.906 304 V CB 0.356 32.150 31.823 -0.049 0.000 0.995 304 V HN 0.284 nan 8.190 nan 0.000 0.467 305 L N 0.000 121.214 121.223 -0.016 0.000 2.949 305 L HA 0.000 4.361 4.340 0.035 0.000 0.249 305 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 305 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502