REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1woi_1_A 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 3.961 3.960 0.002 0.000 0.244 3 G C 0.000 174.851 174.900 -0.081 0.000 0.946 3 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 4 P HA 0.558 nan 4.420 nan 0.000 0.266 4 P C -0.391 176.813 177.300 -0.160 0.000 1.195 4 P CA 0.145 63.175 63.100 -0.118 0.000 0.768 4 P CB 1.241 32.868 31.700 -0.122 0.000 0.838 5 A N 2.409 125.135 122.820 -0.156 0.000 2.350 5 A HA 0.434 4.755 4.320 0.002 0.000 0.324 5 A C 0.106 177.583 177.584 -0.177 0.000 1.118 5 A CA -0.752 51.186 52.037 -0.165 0.000 0.783 5 A CB 0.661 19.593 19.000 -0.113 0.000 1.236 5 A HN 0.707 nan 8.150 nan 0.000 0.457 6 H N 1.167 120.158 119.070 -0.131 0.000 2.913 6 H HA 0.120 4.677 4.556 0.002 0.000 0.365 6 H C 0.192 175.380 175.328 -0.233 0.000 1.155 6 H CA 0.513 56.453 56.048 -0.179 0.000 1.417 6 H CB 0.526 30.187 29.762 -0.168 0.000 1.386 6 H HN 0.377 nan 8.280 nan 0.000 0.614 7 L N 2.772 123.866 121.223 -0.216 0.000 2.431 7 L HA 0.127 4.468 4.340 0.002 0.000 0.260 7 L C -1.009 175.636 176.870 -0.374 0.000 1.098 7 L CA -1.735 52.876 54.840 -0.382 0.000 0.800 7 L CB 0.130 41.716 42.059 -0.790 0.000 1.210 7 L HN 0.396 nan 8.230 nan 0.000 0.465 8 P HA -0.177 nan 4.420 nan 0.000 0.217 8 P C 0.910 178.160 177.300 -0.084 0.000 1.148 8 P CA 1.542 64.575 63.100 -0.111 0.000 0.828 8 P CB -0.012 31.684 31.700 -0.006 0.000 0.783 9 Y N -2.526 117.757 120.300 -0.030 0.000 2.471 9 Y HA 0.492 5.044 4.550 0.002 0.000 0.286 9 Y C 0.904 176.764 175.900 -0.067 0.000 1.188 9 Y CA -0.737 57.339 58.100 -0.041 0.000 1.286 9 Y CB -0.710 37.734 38.460 -0.026 0.000 1.072 9 Y HN -0.258 nan 8.280 nan 0.000 0.517 10 G N -0.361 108.260 108.800 -0.299 0.000 2.453 10 G HA2 0.570 4.531 3.960 0.002 0.000 0.323 10 G HA3 0.570 4.531 3.960 0.002 0.000 0.323 10 G C -0.180 174.358 174.900 -0.602 0.000 1.198 10 G CA -0.431 44.460 45.100 -0.349 0.000 0.959 10 G HN 0.814 nan 8.290 nan 0.000 0.482 11 G N -0.386 107.976 108.800 -0.730 0.000 2.746 11 G HA2 0.018 3.979 3.960 0.002 0.000 0.685 11 G HA3 0.018 3.979 3.960 0.002 0.000 0.685 11 G C -0.330 174.417 174.900 -0.254 0.000 1.350 11 G CA -0.629 44.106 45.100 -0.609 0.000 0.837 11 G HN 0.820 nan 8.290 nan 0.000 0.564 12 I N 2.135 122.610 120.570 -0.157 0.000 2.471 12 I HA 0.235 4.406 4.170 0.002 0.000 0.286 12 I C -1.271 174.805 176.117 -0.068 0.000 1.079 12 I CA -1.939 59.311 61.300 -0.082 0.000 1.398 12 I CB 0.613 38.584 38.000 -0.048 0.000 1.403 12 I HN 0.352 nan 8.210 nan 0.000 0.530 13 P HA 0.138 nan 4.420 nan 0.000 0.273 13 P C -0.423 176.885 177.300 0.013 0.000 1.319 13 P CA -0.100 62.988 63.100 -0.019 0.000 0.885 13 P CB -0.004 31.696 31.700 0.000 0.000 1.015 14 T N 0.277 114.835 114.554 0.006 0.000 2.912 14 T HA 0.426 4.777 4.350 0.002 0.000 0.288 14 T C -0.243 174.501 174.700 0.072 0.000 1.030 14 T CA -0.941 61.187 62.100 0.048 0.000 1.020 14 T CB 0.974 69.852 68.868 0.016 0.000 1.056 14 T HN 0.053 nan 8.240 nan 0.000 0.480 15 F N 2.841 122.793 119.950 0.002 0.000 2.602 15 F HA 0.350 4.878 4.527 0.002 0.000 0.385 15 F C 1.412 177.201 175.800 -0.019 0.000 1.063 15 F CA 0.544 58.554 58.000 0.016 0.000 1.233 15 F CB -0.532 38.504 39.000 0.060 0.000 1.067 15 F HN 1.206 nan 8.300 nan 0.000 0.564 16 A N 4.525 126.928 122.820 -0.695 0.000 2.816 16 A HA -0.332 3.989 4.320 0.002 0.000 0.270 16 A C 1.558 178.929 177.584 -0.355 0.000 1.413 16 A CA 1.311 52.983 52.037 -0.609 0.000 0.866 16 A CB -2.259 16.270 19.000 -0.785 0.000 1.032 16 A HN 1.072 nan 8.150 nan 0.000 0.642 17 R N -3.817 116.551 120.500 -0.220 0.000 3.641 17 R HA -0.214 4.127 4.340 0.002 0.000 0.286 17 R C 0.443 176.682 176.300 -0.101 0.000 1.153 17 R CA 1.164 57.181 56.100 -0.137 0.000 0.775 17 R CB -2.144 28.069 30.300 -0.145 0.000 1.215 17 R HN 2.178 nan 8.270 nan 0.000 0.474 18 A N 1.125 123.907 122.820 -0.064 0.000 2.332 18 A HA 0.516 4.838 4.320 0.002 0.000 0.258 18 A C -1.913 175.661 177.584 -0.018 0.000 1.087 18 A CA -0.954 51.079 52.037 -0.007 0.000 0.802 18 A CB 0.169 19.232 19.000 0.104 0.000 1.042 18 A HN 0.218 nan 8.150 nan 0.000 0.489 19 P HA 0.181 nan 4.420 nan 0.000 0.271 19 P C -0.674 176.570 177.300 -0.093 0.000 1.218 19 P CA -0.234 62.836 63.100 -0.051 0.000 0.780 19 P CB 0.580 32.253 31.700 -0.044 0.000 0.901 20 L N 4.671 125.844 121.223 -0.084 0.000 2.349 20 L HA 0.343 4.684 4.340 0.002 0.000 0.275 20 L C -0.135 176.633 176.870 -0.169 0.000 1.115 20 L CA -0.128 54.647 54.840 -0.108 0.000 0.820 20 L CB 0.668 42.693 42.059 -0.056 0.000 1.135 20 L HN 0.328 nan 8.230 nan 0.000 0.445 21 V N 1.850 121.605 119.914 -0.265 0.000 3.160 21 V HA 0.648 4.769 4.120 0.002 0.000 0.310 21 V C -0.888 175.094 176.094 -0.188 0.000 1.181 21 V CA -0.991 61.098 62.300 -0.352 0.000 1.047 21 V CB 1.956 33.179 31.823 -0.999 0.000 1.068 21 V HN 0.710 nan 8.190 nan 0.000 0.441 22 Q N 1.141 120.931 119.800 -0.016 0.000 2.241 22 Q HA 0.451 4.792 4.340 0.002 0.000 0.254 22 Q C -2.087 174.112 176.000 0.332 0.000 0.917 22 Q CA -2.051 53.827 55.803 0.123 0.000 0.919 22 Q CB 1.955 30.772 28.738 0.131 0.000 1.237 22 Q HN 0.534 nan 8.270 nan 0.000 0.434 23 P HA -0.202 nan 4.420 nan 0.000 0.216 23 P C 0.358 177.847 177.300 0.315 0.000 1.154 23 P CA 1.662 64.968 63.100 0.344 0.000 0.865 23 P CB 0.285 32.103 31.700 0.196 0.000 0.789 24 D N -1.820 118.703 120.400 0.206 0.000 2.525 24 D HA 0.148 4.789 4.640 0.002 0.000 0.229 24 D C 0.821 177.186 176.300 0.109 0.000 1.202 24 D CA -0.342 53.719 54.000 0.102 0.000 0.828 24 D CB -0.630 40.204 40.800 0.057 0.000 1.008 24 D HN -0.022 nan 8.370 nan 0.000 0.493 25 G N -0.246 108.706 108.800 0.254 0.000 2.557 25 G HA2 0.234 4.195 3.960 0.002 0.000 0.292 25 G HA3 0.234 4.195 3.960 0.002 0.000 0.292 25 G C -0.572 174.422 174.900 0.157 0.000 1.237 25 G CA -0.677 44.583 45.100 0.265 0.000 0.978 25 G HN 0.098 nan 8.290 nan 0.000 0.498 26 D N 0.894 121.393 120.400 0.164 0.000 2.517 26 D HA 0.266 4.907 4.640 0.002 0.000 0.220 26 D C -0.022 176.383 176.300 0.176 0.000 1.158 26 D CA -0.456 53.586 54.000 0.071 0.000 0.992 26 D CB -0.101 40.735 40.800 0.060 0.000 1.058 26 D HN 0.400 nan 8.370 nan 0.000 0.516 27 W N 1.615 122.923 121.300 0.013 0.000 3.075 27 W HA 0.575 5.236 4.660 0.002 0.000 0.334 27 W C -1.571 174.956 176.519 0.013 0.000 1.243 27 W CA -0.940 56.415 57.345 0.015 0.000 1.170 27 W CB 0.692 30.164 29.460 0.021 0.000 1.452 27 W HN 0.017 nan 8.180 nan 0.000 0.572 28 Q N 1.016 121.001 119.800 0.308 0.000 2.309 28 Q HA 0.681 5.022 4.340 0.002 0.000 0.273 28 Q C -1.166 175.032 176.000 0.329 0.000 1.040 28 Q CA -0.523 55.370 55.803 0.150 0.000 0.834 28 Q CB 2.968 31.723 28.738 0.028 0.000 1.345 28 Q HN 0.688 nan 8.270 nan 0.000 0.414 29 A N 1.176 124.183 122.820 0.313 0.000 2.612 29 A HA 0.424 4.745 4.320 0.002 0.000 0.293 29 A C -0.615 177.045 177.584 0.127 0.000 1.075 29 A CA -0.593 51.578 52.037 0.223 0.000 0.680 29 A CB 1.228 20.383 19.000 0.259 0.000 1.279 29 A HN 0.735 nan 8.150 nan 0.000 0.411 30 D N -0.318 120.095 120.400 0.022 0.000 2.117 30 D HA 0.027 4.668 4.640 0.002 0.000 0.198 30 D C 0.476 176.778 176.300 0.004 0.000 0.982 30 D CA 1.925 55.943 54.000 0.030 0.000 0.828 30 D CB 0.140 40.890 40.800 -0.083 0.000 0.967 30 D HN 0.271 nan 8.370 nan 0.000 0.464 31 V N 0.182 119.945 119.914 -0.252 0.000 2.656 31 V HA 0.690 4.811 4.120 0.002 0.000 0.307 31 V C -0.452 175.571 176.094 -0.118 0.000 1.051 31 V CA -0.962 61.164 62.300 -0.291 0.000 0.893 31 V CB 1.948 33.236 31.823 -0.893 0.000 0.999 31 V HN 0.120 nan 8.190 nan 0.000 0.426 32 A N 3.244 126.072 122.820 0.012 0.000 2.398 32 A HA 0.950 5.271 4.320 0.002 0.000 0.301 32 A C -0.338 177.246 177.584 0.001 0.000 1.041 32 A CA -0.273 51.803 52.037 0.065 0.000 0.711 32 A CB 1.647 20.816 19.000 0.282 0.000 1.240 32 A HN 1.391 nan 8.150 nan 0.000 0.420 33 A N 1.399 124.224 122.820 0.008 0.000 2.312 33 A HA 0.800 5.121 4.320 0.002 0.000 0.326 33 A C -0.899 176.682 177.584 -0.005 0.000 1.172 33 A CA -0.422 51.569 52.037 -0.076 0.000 0.821 33 A CB 0.891 19.821 19.000 -0.116 0.000 1.166 33 A HN 1.818 nan 8.150 nan 0.000 0.493 34 L N 1.706 122.951 121.223 0.038 0.000 2.464 34 L HA 0.745 5.087 4.340 0.002 0.000 0.266 34 L C 0.111 177.087 176.870 0.178 0.000 0.965 34 L CA 0.104 55.044 54.840 0.168 0.000 0.833 34 L CB 1.963 44.232 42.059 0.350 0.000 1.296 34 L HN 0.837 nan 8.230 nan 0.000 0.405 35 G N 3.122 111.997 108.800 0.124 0.000 2.389 35 G HA2 0.596 4.557 3.960 0.002 0.000 0.317 35 G HA3 0.596 4.557 3.960 0.002 0.000 0.317 35 G C -1.357 173.610 174.900 0.112 0.000 1.137 35 G CA -0.506 44.660 45.100 0.109 0.000 0.870 35 G HN 0.546 nan 8.290 nan 0.000 0.496 36 V N 3.029 123.008 119.914 0.108 0.000 2.465 36 V HA 0.257 4.379 4.120 0.002 0.000 0.263 36 V C -2.059 174.110 176.094 0.125 0.000 0.981 36 V CA -1.179 61.180 62.300 0.098 0.000 0.838 36 V CB 1.816 33.678 31.823 0.065 0.000 1.068 36 V HN 0.718 nan 8.190 nan 0.000 0.458 37 P HA 0.110 nan 4.420 nan 0.000 0.232 37 P C -0.578 176.778 177.300 0.093 0.000 1.738 37 P CA 0.150 63.294 63.100 0.074 0.000 0.948 37 P CB -0.324 31.404 31.700 0.047 0.000 1.943 38 F N 3.022 122.954 119.950 -0.030 0.000 2.427 38 F HA 0.325 4.853 4.527 0.002 0.000 0.348 38 F C 0.100 175.885 175.800 -0.026 0.000 1.125 38 F CA -0.640 57.343 58.000 -0.029 0.000 0.989 38 F CB 1.572 40.573 39.000 0.001 0.000 1.165 38 F HN -0.096 nan 8.300 nan 0.000 0.442 39 D N 4.695 124.871 120.400 -0.373 0.000 2.594 39 D HA 0.015 4.656 4.640 0.002 0.000 0.256 39 D C 0.973 177.077 176.300 -0.327 0.000 1.393 39 D CA 0.095 53.958 54.000 -0.229 0.000 0.797 39 D CB -0.936 39.766 40.800 -0.163 0.000 1.110 39 D HN 0.556 nan 8.370 nan 0.000 0.495 40 I N -3.222 116.947 120.570 -0.669 0.000 3.564 40 I HA 0.387 4.559 4.170 0.002 0.000 0.294 40 I C 1.505 177.520 176.117 -0.171 0.000 1.289 40 I CA 0.260 61.309 61.300 -0.417 0.000 1.325 40 I CB 0.129 37.844 38.000 -0.475 0.000 1.039 40 I HN 0.031 nan 8.210 nan 0.000 0.474 41 A N 1.529 124.334 122.820 -0.026 0.000 2.267 41 A HA 0.387 4.708 4.320 0.002 0.000 0.213 41 A C 1.012 178.668 177.584 0.120 0.000 1.192 41 A CA -0.236 51.904 52.037 0.172 0.000 0.851 41 A CB -0.357 18.890 19.000 0.412 0.000 0.881 41 A HN 0.501 nan 8.150 nan 0.000 0.494 42 L N -3.531 117.738 121.223 0.077 0.000 2.453 42 L HA 0.723 5.064 4.340 0.002 0.000 0.261 42 L C 0.990 177.902 176.870 0.069 0.000 1.179 42 L CA 0.548 55.434 54.840 0.077 0.000 0.813 42 L CB 0.203 42.307 42.059 0.074 0.000 1.110 42 L HN -0.035 nan 8.230 nan 0.000 0.466 43 G N -0.502 108.346 108.800 0.080 0.000 3.126 43 G HA2 0.152 4.113 3.960 0.002 0.000 0.224 43 G HA3 0.152 4.113 3.960 0.002 0.000 0.224 43 G C 0.418 175.426 174.900 0.179 0.000 1.142 43 G CA 0.125 45.275 45.100 0.084 0.000 0.759 43 G HN 0.684 nan 8.290 nan 0.000 0.550 44 F N -0.108 119.836 119.950 -0.009 0.000 2.021 44 F HA 0.492 5.020 4.527 0.001 0.000 0.211 44 F C 0.070 175.873 175.800 0.004 0.000 1.258 44 F CA -1.013 56.986 58.000 -0.002 0.000 1.286 44 F CB 0.712 39.714 39.000 0.002 0.000 1.870 44 F HN -0.259 nan 8.300 nan 0.000 0.187 45 R N 1.858 122.199 120.500 -0.265 0.000 2.207 45 R HA 0.337 4.678 4.340 0.002 0.000 0.334 45 R C -2.640 173.578 176.300 -0.136 0.000 1.013 45 R CA -1.755 54.130 56.100 -0.359 0.000 0.858 45 R CB 1.008 30.942 30.300 -0.611 0.000 1.094 45 R HN 0.073 nan 8.270 nan 0.000 0.457 46 P HA 0.169 nan 4.420 nan 0.000 0.273 46 P C 0.601 177.873 177.300 -0.046 0.000 1.250 46 P CA 0.043 63.100 63.100 -0.072 0.000 0.793 46 P CB 0.853 32.507 31.700 -0.076 0.000 1.011 47 G N -0.765 107.988 108.800 -0.078 0.000 3.302 47 G HA2 -0.079 3.882 3.960 0.002 0.000 0.216 47 G HA3 -0.079 3.882 3.960 0.002 0.000 0.216 47 G C 1.085 175.963 174.900 -0.037 0.000 1.008 47 G CA 0.387 45.492 45.100 0.009 0.000 0.852 47 G HN 0.599 nan 8.290 nan 0.000 0.485 48 A N 1.553 124.342 122.820 -0.051 0.000 2.178 48 A HA 0.075 4.396 4.320 0.002 0.000 0.218 48 A C 2.197 179.735 177.584 -0.077 0.000 1.157 48 A CA 1.986 54.015 52.037 -0.013 0.000 0.689 48 A CB -0.569 18.445 19.000 0.024 0.000 0.787 48 A HN 0.697 nan 8.150 nan 0.000 0.465 49 R N -1.494 118.841 120.500 -0.275 0.000 2.237 49 R HA -0.044 4.297 4.340 0.002 0.000 0.219 49 R C 0.553 176.689 176.300 -0.273 0.000 1.080 49 R CA 1.305 57.208 56.100 -0.328 0.000 0.995 49 R CB -0.539 29.443 30.300 -0.531 0.000 0.875 49 R HN 0.442 nan 8.270 nan 0.000 0.462 50 F N 0.927 120.895 119.950 0.030 0.000 2.727 50 F HA 0.406 4.934 4.527 0.002 0.000 0.302 50 F C 2.361 178.187 175.800 0.042 0.000 1.097 50 F CA -0.271 57.748 58.000 0.031 0.000 1.330 50 F CB -0.000 39.011 39.000 0.020 0.000 1.084 50 F HN 0.069 nan 8.300 nan 0.000 0.578 51 A N 1.121 124.046 122.820 0.174 0.000 1.877 51 A HA -0.079 4.242 4.320 0.002 0.000 0.216 51 A C -0.097 177.565 177.584 0.129 0.000 1.186 51 A CA 1.450 53.571 52.037 0.139 0.000 0.620 51 A CB -1.807 17.255 19.000 0.104 0.000 0.822 51 A HN 0.185 nan 8.150 nan 0.000 0.443 52 P HA -0.198 nan 4.420 nan 0.000 0.215 52 P C 1.772 179.148 177.300 0.127 0.000 1.157 52 P CA 1.703 64.867 63.100 0.106 0.000 0.874 52 P CB -0.105 31.652 31.700 0.095 0.000 0.790 53 R N -0.355 120.227 120.500 0.136 0.000 2.073 53 R HA -0.088 4.253 4.340 0.002 0.000 0.234 53 R C 2.136 178.507 176.300 0.118 0.000 1.134 53 R CA 1.691 57.867 56.100 0.127 0.000 0.952 53 R CB -0.906 29.474 30.300 0.134 0.000 0.850 53 R HN 0.053 nan 8.270 nan 0.000 0.433 54 A N 0.830 123.725 122.820 0.125 0.000 1.933 54 A HA -0.120 4.201 4.320 0.002 0.000 0.218 54 A C 2.157 179.810 177.584 0.115 0.000 1.175 54 A CA 1.200 53.298 52.037 0.103 0.000 0.628 54 A CB -0.504 18.558 19.000 0.103 0.000 0.814 54 A HN 0.354 nan 8.150 nan 0.000 0.444 55 L N -1.121 120.190 121.223 0.148 0.000 2.141 55 L HA -0.162 4.179 4.340 0.002 0.000 0.209 55 L C 2.851 179.884 176.870 0.271 0.000 1.094 55 L CA 1.187 56.150 54.840 0.204 0.000 0.763 55 L CB -0.400 41.786 42.059 0.212 0.000 0.908 55 L HN 0.349 nan 8.230 nan 0.000 0.437 56 R N 0.015 120.665 120.500 0.251 0.000 2.066 56 R HA -0.154 4.187 4.340 0.002 0.000 0.232 56 R C 2.192 178.547 176.300 0.090 0.000 1.131 56 R CA 1.494 57.735 56.100 0.236 0.000 0.955 56 R CB -0.307 30.104 30.300 0.184 0.000 0.851 56 R HN 0.435 nan 8.270 nan 0.000 0.432 57 E N 0.617 120.860 120.200 0.072 0.000 2.058 57 E HA -0.193 4.158 4.350 0.002 0.000 0.194 57 E C 2.037 178.646 176.600 0.016 0.000 0.997 57 E CA 1.321 57.740 56.400 0.030 0.000 0.801 57 E CB -0.157 29.563 29.700 0.034 0.000 0.746 57 E HN 0.356 nan 8.360 nan 0.000 0.450 58 A N 1.413 124.257 122.820 0.040 0.000 1.972 58 A HA -0.184 4.137 4.320 0.002 0.000 0.219 58 A C 2.288 179.865 177.584 -0.012 0.000 1.169 58 A CA 1.705 53.757 52.037 0.025 0.000 0.635 58 A CB -0.612 18.418 19.000 0.051 0.000 0.810 58 A HN 0.324 nan 8.150 nan 0.000 0.446 59 S N 0.049 115.724 115.700 -0.042 0.000 2.474 59 S HA -0.030 4.441 4.470 0.002 0.000 0.235 59 S C 1.642 176.123 174.600 -0.199 0.000 0.997 59 S CA 1.119 59.199 58.200 -0.201 0.000 0.949 59 S CB -0.708 62.150 63.200 -0.570 0.000 0.766 59 S HN 0.487 nan 8.310 nan 0.000 0.517 60 L N 0.294 121.439 121.223 -0.130 0.000 2.362 60 L HA 0.077 4.418 4.340 0.002 0.000 0.219 60 L C 2.812 179.628 176.870 -0.090 0.000 1.134 60 L CA 0.684 55.451 54.840 -0.121 0.000 0.807 60 L CB -0.434 41.569 42.059 -0.093 0.000 0.927 60 L HN 0.283 nan 8.230 nan 0.000 0.447 61 R N -0.586 119.878 120.500 -0.059 0.000 2.276 61 R HA 0.102 4.444 4.340 0.002 0.000 0.196 61 R C 0.500 176.801 176.300 0.002 0.000 0.961 61 R CA 0.280 56.363 56.100 -0.028 0.000 1.024 61 R CB 0.315 30.605 30.300 -0.017 0.000 0.940 61 R HN 0.147 nan 8.270 nan 0.000 0.480 62 S N 0.803 116.500 115.700 -0.005 0.000 2.272 62 S HA 0.212 4.683 4.470 0.002 0.000 0.207 62 S C -0.296 174.352 174.600 0.081 0.000 1.336 62 S CA -0.425 57.862 58.200 0.144 0.000 1.259 62 S CB 1.260 64.508 63.200 0.080 0.000 1.130 62 S HN -0.154 nan 8.310 nan 0.000 0.444 63 V N 5.110 124.947 119.914 -0.128 0.000 2.455 63 V HA 0.286 4.407 4.120 0.002 0.000 0.273 63 V C -1.627 174.032 176.094 -0.726 0.000 1.045 63 V CA -1.641 60.439 62.300 -0.366 0.000 0.976 63 V CB 0.510 32.155 31.823 -0.296 0.000 0.993 63 V HN 0.389 nan 8.190 nan 0.000 0.475 64 P HA 0.359 nan 4.420 nan 0.000 0.274 64 P C -2.543 174.349 177.300 -0.680 0.000 1.246 64 P CA -1.304 61.084 63.100 -1.185 0.000 0.795 64 P CB 0.324 31.572 31.700 -0.754 0.000 1.006 65 P HA 0.354 nan 4.420 nan 0.000 0.277 65 P C -1.114 175.774 177.300 -0.687 0.000 1.271 65 P CA -0.186 62.616 63.100 -0.497 0.000 0.795 65 P CB 0.504 32.093 31.700 -0.185 0.000 1.101 66 F N -1.334 118.598 119.950 -0.030 0.000 2.493 66 F HA 0.314 4.843 4.527 0.002 0.000 0.329 66 F C 0.492 176.287 175.800 -0.008 0.000 1.126 66 F CA -0.482 57.504 58.000 -0.024 0.000 0.937 66 F CB 1.734 40.726 39.000 -0.014 0.000 1.146 66 F HN -0.022 nan 8.300 nan 0.000 0.442 67 T N 2.574 117.213 114.554 0.141 0.000 2.770 67 T HA 0.490 4.841 4.350 0.002 0.000 0.297 67 T C 0.576 175.328 174.700 0.087 0.000 0.997 67 T CA -0.708 61.443 62.100 0.086 0.000 0.949 67 T CB 0.994 69.885 68.868 0.037 0.000 0.941 67 T HN 0.829 nan 8.240 nan 0.000 0.457 68 G N 1.419 110.266 108.800 0.078 0.000 2.621 68 G HA2 0.352 4.313 3.960 0.002 0.000 0.271 68 G HA3 0.352 4.313 3.960 0.002 0.000 0.271 68 G C 1.113 176.034 174.900 0.036 0.000 1.236 68 G CA -0.614 44.519 45.100 0.055 0.000 0.958 68 G HN 0.645 nan 8.290 nan 0.000 0.512 69 L N 0.005 121.244 121.223 0.026 0.000 2.079 69 L HA -0.091 4.250 4.340 0.002 0.000 0.210 69 L C 2.386 179.267 176.870 0.019 0.000 1.081 69 L CA 2.750 57.601 54.840 0.018 0.000 0.752 69 L CB -0.669 41.397 42.059 0.012 0.000 0.896 69 L HN 0.694 nan 8.230 nan 0.000 0.433 70 D N -1.368 119.045 120.400 0.022 0.000 2.350 70 D HA 0.051 4.692 4.640 0.002 0.000 0.216 70 D C 1.748 178.060 176.300 0.021 0.000 0.968 70 D CA 0.981 54.994 54.000 0.021 0.000 0.894 70 D CB -0.401 40.413 40.800 0.024 0.000 0.909 70 D HN 0.464 nan 8.370 nan 0.000 0.520 71 G N -0.459 108.355 108.800 0.024 0.000 2.213 71 G HA2 -0.280 3.681 3.960 0.002 0.000 0.226 71 G HA3 -0.280 3.681 3.960 0.002 0.000 0.226 71 G C 0.199 175.114 174.900 0.026 0.000 0.992 71 G CA 0.052 45.164 45.100 0.021 0.000 0.632 71 G HN 0.483 nan 8.290 nan 0.000 0.511 72 K N 0.976 121.395 120.400 0.032 0.000 2.202 72 K HA 0.554 4.876 4.320 0.002 0.000 0.264 72 K C -0.209 176.421 176.600 0.050 0.000 1.010 72 K CA 0.251 56.560 56.287 0.036 0.000 0.940 72 K CB 0.850 33.372 32.500 0.037 0.000 0.983 72 K HN 0.102 nan 8.250 nan 0.000 0.475 73 T N 2.389 116.973 114.554 0.049 0.000 2.829 73 T HA 0.372 4.723 4.350 0.002 0.000 0.280 73 T C -0.344 174.405 174.700 0.082 0.000 0.999 73 T CA -0.802 61.335 62.100 0.062 0.000 0.983 73 T CB 1.046 69.934 68.868 0.033 0.000 0.968 73 T HN 0.379 nan 8.240 nan 0.000 0.446 74 R N 1.707 122.285 120.500 0.130 0.000 2.711 74 R HA 0.617 4.958 4.340 0.002 0.000 0.284 74 R C 0.086 176.487 176.300 0.168 0.000 0.968 74 R CA -0.920 55.276 56.100 0.159 0.000 0.924 74 R CB 1.257 31.675 30.300 0.196 0.000 1.162 74 R HN 0.641 nan 8.270 nan 0.000 0.465 75 L N 0.289 121.600 121.223 0.147 0.000 4.291 75 L HA -0.249 4.092 4.340 0.002 0.000 0.413 75 L C -0.126 176.760 176.870 0.027 0.000 1.162 75 L CA 0.246 55.140 54.840 0.090 0.000 0.961 75 L CB -1.244 40.916 42.059 0.168 0.000 2.095 75 L HN 0.632 nan 8.230 nan 0.000 0.838 76 Q N 1.136 120.954 119.800 0.029 0.000 2.289 76 Q HA 0.413 4.754 4.340 0.002 0.000 0.273 76 Q C 1.335 177.338 176.000 0.006 0.000 1.029 76 Q CA 1.479 57.284 55.803 0.004 0.000 0.896 76 Q CB 0.970 29.715 28.738 0.012 0.000 1.182 76 Q HN 0.376 nan 8.270 nan 0.000 0.385 77 G N 2.568 111.366 108.800 -0.004 0.000 2.184 77 G HA2 -0.239 3.722 3.960 0.002 0.000 0.264 77 G HA3 -0.239 3.722 3.960 0.002 0.000 0.264 77 G C -0.193 174.705 174.900 -0.003 0.000 0.975 77 G CA 0.132 45.235 45.100 0.004 0.000 0.642 77 G HN 0.650 nan 8.290 nan 0.000 0.536 78 V N 2.798 122.697 119.914 -0.026 0.000 2.427 78 V HA 0.496 4.617 4.120 0.002 0.000 0.268 78 V C 1.197 177.296 176.094 0.009 0.000 1.046 78 V CA 0.329 62.552 62.300 -0.127 0.000 0.970 78 V CB 0.791 32.400 31.823 -0.357 0.000 1.001 78 V HN 0.672 nan 8.190 nan 0.000 0.476 79 T N 2.882 117.414 114.554 -0.037 0.000 2.910 79 T HA 0.664 5.015 4.350 0.002 0.000 0.293 79 T C -0.709 173.983 174.700 -0.013 0.000 1.015 79 T CA -0.307 61.833 62.100 0.067 0.000 1.094 79 T CB 0.758 69.658 68.868 0.053 0.000 0.968 79 T HN 0.188 nan 8.240 nan 0.000 0.521 80 F N 0.489 120.423 119.950 -0.026 0.000 2.579 80 F HA 0.792 5.320 4.527 0.002 0.000 0.324 80 F C 0.313 176.097 175.800 -0.027 0.000 1.058 80 F CA -0.956 57.041 58.000 -0.004 0.000 0.944 80 F CB 2.224 41.218 39.000 -0.009 0.000 1.245 80 F HN 1.033 nan 8.300 nan 0.000 0.477 81 A N 0.997 123.887 122.820 0.115 0.000 2.574 81 A HA 0.565 4.886 4.320 0.002 0.000 0.297 81 A C -2.108 175.423 177.584 -0.089 0.000 1.062 81 A CA -0.599 51.373 52.037 -0.108 0.000 0.686 81 A CB 1.692 20.432 19.000 -0.433 0.000 1.285 81 A HN 0.589 nan 8.150 nan 0.000 0.403 82 D N 1.825 122.146 120.400 -0.131 0.000 2.440 82 D HA 0.540 5.181 4.640 0.002 0.000 0.239 82 D C 0.564 176.769 176.300 -0.159 0.000 1.084 82 D CA 0.243 54.212 54.000 -0.053 0.000 0.843 82 D CB 1.737 42.557 40.800 0.034 0.000 1.097 82 D HN 0.594 nan 8.370 nan 0.000 0.531 83 A N 2.959 125.697 122.820 -0.136 0.000 2.276 83 A HA 0.529 4.851 4.320 0.002 0.000 0.212 83 A C 1.271 178.854 177.584 -0.002 0.000 1.230 83 A CA 0.644 52.619 52.037 -0.103 0.000 0.844 83 A CB -0.747 18.273 19.000 0.033 0.000 0.860 83 A HN 0.913 nan 8.150 nan 0.000 0.486 84 G N -0.317 108.486 108.800 0.005 0.000 2.598 84 G HA2 -0.165 3.796 3.960 0.002 0.000 0.244 84 G HA3 -0.165 3.796 3.960 0.002 0.000 0.244 84 G C -0.840 174.097 174.900 0.061 0.000 1.302 84 G CA 0.066 45.186 45.100 0.034 0.000 0.903 84 G HN 0.406 nan 8.290 nan 0.000 0.575 85 D N -0.729 119.709 120.400 0.063 0.000 2.299 85 D HA 0.561 5.202 4.640 0.002 0.000 0.243 85 D C 0.495 176.836 176.300 0.068 0.000 0.982 85 D CA -0.400 53.644 54.000 0.073 0.000 0.924 85 D CB 1.742 42.584 40.800 0.070 0.000 1.238 85 D HN 0.436 nan 8.370 nan 0.000 0.484 86 V N 1.534 121.488 119.914 0.068 0.000 2.637 86 V HA 0.079 4.200 4.120 0.002 0.000 0.296 86 V C 0.717 176.838 176.094 0.045 0.000 1.046 86 V CA -0.207 62.122 62.300 0.049 0.000 1.066 86 V CB 0.432 32.272 31.823 0.027 0.000 0.968 86 V HN 0.355 nan 8.190 nan 0.000 0.483 87 I N 6.263 126.854 120.570 0.036 0.000 2.347 87 I HA 0.208 4.379 4.170 0.002 0.000 0.294 87 I C -0.026 176.108 176.117 0.029 0.000 1.090 87 I CA 0.241 61.561 61.300 0.033 0.000 1.314 87 I CB 0.106 38.122 38.000 0.027 0.000 1.423 87 I HN 0.397 nan 8.210 nan 0.000 0.503 88 L N 8.560 129.810 121.223 0.044 0.000 2.343 88 L HA 0.553 4.894 4.340 0.002 0.000 0.275 88 L C -1.704 175.192 176.870 0.043 0.000 1.056 88 L CA -1.608 53.266 54.840 0.057 0.000 0.804 88 L CB 0.706 42.837 42.059 0.120 0.000 1.203 88 L HN 0.431 nan 8.230 nan 0.000 0.440 89 P HA 0.277 nan 4.420 nan 0.000 0.297 89 P C -0.934 176.380 177.300 0.023 0.000 1.307 89 P CA -0.554 62.557 63.100 0.019 0.000 0.773 89 P CB 1.041 32.743 31.700 0.004 0.000 1.265 90 S N -0.841 114.863 115.700 0.006 0.000 2.541 90 S HA 0.430 4.901 4.470 0.002 0.000 0.283 90 S C 0.624 175.220 174.600 -0.006 0.000 1.196 90 S CA -0.499 57.697 58.200 -0.008 0.000 1.062 90 S CB -0.197 62.996 63.200 -0.012 0.000 1.009 90 S HN 0.505 nan 8.310 nan 0.000 0.502 91 L N 1.039 122.251 121.223 -0.018 0.000 6.780 91 L HA -0.283 4.058 4.340 0.002 0.000 0.053 91 L C 0.072 176.953 176.870 0.018 0.000 1.778 91 L CA 0.608 55.445 54.840 -0.005 0.000 1.657 91 L CB -0.821 41.234 42.059 -0.005 0.000 2.738 91 L HN 0.652 nan 8.230 nan 0.000 1.065 92 E N -0.828 119.370 120.200 -0.003 0.000 2.210 92 E HA -0.211 4.140 4.350 0.002 0.000 0.201 92 E C -1.609 174.926 176.600 -0.109 0.000 1.339 92 E CA 0.888 57.262 56.400 -0.042 0.000 0.699 92 E CB -1.270 28.407 29.700 -0.039 0.000 1.126 92 E HN 0.550 nan 8.360 nan 0.000 0.355 93 P HA -0.257 nan 4.420 nan 0.000 0.216 93 P C 1.577 178.297 177.300 -0.967 0.000 1.150 93 P CA 1.483 64.336 63.100 -0.412 0.000 0.843 93 P CB 0.217 31.752 31.700 -0.275 0.000 0.787 94 Q N -0.645 118.733 119.800 -0.704 0.000 2.084 94 Q HA -0.156 4.185 4.340 0.002 0.000 0.202 94 Q C 2.271 178.041 176.000 -0.384 0.000 0.978 94 Q CA 1.067 56.497 55.803 -0.622 0.000 0.844 94 Q CB -0.571 27.976 28.738 -0.318 0.000 0.898 94 Q HN 0.079 nan 8.270 nan 0.000 0.426 95 L N 0.396 121.463 121.223 -0.260 0.000 2.056 95 L HA -0.049 4.292 4.340 0.002 0.000 0.207 95 L C 2.156 178.923 176.870 -0.172 0.000 1.078 95 L CA 2.163 56.906 54.840 -0.162 0.000 0.749 95 L CB -0.905 41.094 42.059 -0.101 0.000 0.901 95 L HN 0.236 nan 8.230 nan 0.000 0.433 96 A N -1.097 121.592 122.820 -0.219 0.000 1.908 96 A HA -0.278 4.043 4.320 0.002 0.000 0.218 96 A C 2.152 179.606 177.584 -0.217 0.000 1.181 96 A CA 2.005 53.927 52.037 -0.191 0.000 0.627 96 A CB -1.197 17.696 19.000 -0.179 0.000 0.818 96 A HN 0.739 nan 8.150 nan 0.000 0.445 97 H N -0.580 118.272 119.070 -0.364 0.000 2.352 97 H HA -0.135 4.422 4.556 0.002 0.000 0.299 97 H C 1.618 176.752 175.328 -0.322 0.000 1.097 97 H CA 0.911 56.712 56.048 -0.412 0.000 1.311 97 H CB -0.001 29.471 29.762 -0.485 0.000 1.377 97 H HN 0.442 nan 8.280 nan 0.000 0.504 98 D N 0.428 120.753 120.400 -0.125 0.000 2.117 98 D HA -0.101 4.540 4.640 0.002 0.000 0.197 98 D C 2.179 178.415 176.300 -0.107 0.000 0.987 98 D CA 0.867 54.794 54.000 -0.120 0.000 0.829 98 D CB -0.158 40.583 40.800 -0.099 0.000 0.961 98 D HN 0.352 nan 8.370 nan 0.000 0.460 99 R N 0.130 120.572 120.500 -0.097 0.000 2.115 99 R HA 0.025 4.366 4.340 0.002 0.000 0.230 99 R C 2.515 178.768 176.300 -0.079 0.000 1.111 99 R CA 0.494 56.551 56.100 -0.071 0.000 0.976 99 R CB -0.167 30.102 30.300 -0.051 0.000 0.870 99 R HN 0.256 nan 8.270 nan 0.000 0.445 100 I N 0.121 120.620 120.570 -0.119 0.000 2.252 100 I HA -0.233 3.938 4.170 0.002 0.000 0.245 100 I C 2.055 178.072 176.117 -0.167 0.000 1.102 100 I CA 1.337 62.550 61.300 -0.146 0.000 1.385 100 I CB -0.373 37.503 38.000 -0.208 0.000 1.064 100 I HN 0.126 nan 8.210 nan 0.000 0.414 101 T N -0.206 114.236 114.554 -0.187 0.000 2.746 101 T HA -0.204 4.147 4.350 0.002 0.000 0.267 101 T C 1.791 176.422 174.700 -0.115 0.000 1.039 101 T CA 1.592 63.584 62.100 -0.180 0.000 1.142 101 T CB -0.186 68.561 68.868 -0.202 0.000 0.866 101 T HN 0.276 nan 8.240 nan 0.000 0.444 102 E N 1.698 121.845 120.200 -0.089 0.000 2.051 102 E HA -0.021 4.330 4.350 0.002 0.000 0.192 102 E C 2.225 178.810 176.600 -0.024 0.000 0.991 102 E CA 1.457 57.824 56.400 -0.054 0.000 0.799 102 E CB -0.628 29.046 29.700 -0.043 0.000 0.748 102 E HN 0.407 nan 8.360 nan 0.000 0.449 103 A N 0.852 123.665 122.820 -0.011 0.000 1.902 103 A HA -0.042 4.279 4.320 0.002 0.000 0.217 103 A C 2.463 180.097 177.584 0.082 0.000 1.181 103 A CA 2.187 54.251 52.037 0.044 0.000 0.623 103 A CB -1.082 17.948 19.000 0.051 0.000 0.818 103 A HN 0.399 nan 8.150 nan 0.000 0.443 104 A N -0.229 122.608 122.820 0.028 0.000 1.902 104 A HA -0.176 4.145 4.320 0.002 0.000 0.217 104 A C 2.262 179.887 177.584 0.067 0.000 1.181 104 A CA 1.506 53.592 52.037 0.083 0.000 0.623 104 A CB -0.491 18.414 19.000 -0.158 0.000 0.818 104 A HN 0.540 nan 8.150 nan 0.000 0.443 105 R N -0.546 119.936 120.500 -0.032 0.000 2.073 105 R HA -0.177 4.164 4.340 0.002 0.000 0.234 105 R C 2.489 178.760 176.300 -0.048 0.000 1.134 105 R CA 1.815 57.868 56.100 -0.078 0.000 0.952 105 R CB -0.454 29.797 30.300 -0.082 0.000 0.850 105 R HN 0.723 nan 8.270 nan 0.000 0.433 106 Q N 0.060 119.855 119.800 -0.007 0.000 2.050 106 Q HA -0.123 4.219 4.340 0.002 0.000 0.202 106 Q C 2.252 178.256 176.000 0.007 0.000 0.980 106 Q CA 1.513 57.312 55.803 -0.007 0.000 0.840 106 Q CB -0.124 28.636 28.738 0.037 0.000 0.898 106 Q HN 0.153 nan 8.270 nan 0.000 0.424 107 V N 0.894 120.888 119.914 0.132 0.000 2.358 107 V HA -0.223 3.898 4.120 0.002 0.000 0.246 107 V C 2.333 178.492 176.094 0.109 0.000 1.047 107 V CA 1.500 63.944 62.300 0.240 0.000 1.035 107 V CB -0.523 31.518 31.823 0.363 0.000 0.658 107 V HN 0.301 nan 8.190 nan 0.000 0.452 108 R N 0.284 120.823 120.500 0.065 0.000 2.081 108 R HA -0.133 4.208 4.340 0.002 0.000 0.235 108 R C 2.279 178.525 176.300 -0.089 0.000 1.131 108 R CA 1.625 57.710 56.100 -0.025 0.000 0.960 108 R CB -0.880 29.317 30.300 -0.171 0.000 0.856 108 R HN 0.574 nan 8.270 nan 0.000 0.436 109 G N -0.106 108.620 108.800 -0.123 0.000 2.625 109 G HA2 -0.182 3.780 3.960 0.002 0.000 0.214 109 G HA3 -0.182 3.780 3.960 0.002 0.000 0.214 109 G C 1.210 175.972 174.900 -0.230 0.000 1.132 109 G CA 0.062 45.069 45.100 -0.155 0.000 0.782 109 G HN 0.307 nan 8.290 nan 0.000 0.538 110 R N -1.003 119.301 120.500 -0.327 0.000 2.476 110 R HA 0.284 4.625 4.340 0.002 0.000 0.276 110 R C 0.227 176.324 176.300 -0.339 0.000 0.941 110 R CA 0.100 55.856 56.100 -0.574 0.000 1.088 110 R CB 0.317 29.769 30.300 -1.414 0.000 1.216 110 R HN 0.445 nan 8.270 nan 0.000 0.533 111 C N -2.777 116.466 119.300 -0.094 0.000 3.285 111 C HA 0.525 4.986 4.460 0.002 0.000 0.320 111 C C 1.134 176.150 174.990 0.043 0.000 1.411 111 C CA -1.056 57.998 59.018 0.060 0.000 1.429 111 C CB 2.253 30.107 27.740 0.189 0.000 1.812 111 C HN 0.310 nan 8.230 nan 0.000 0.454 112 R N 0.243 120.792 120.500 0.082 0.000 2.075 112 R HA 0.396 4.737 4.340 0.002 0.000 0.220 112 R C -0.234 176.107 176.300 0.069 0.000 1.118 112 R CA 1.171 57.314 56.100 0.072 0.000 0.986 112 R CB 0.056 30.424 30.300 0.113 0.000 0.884 112 R HN 0.711 nan 8.270 nan 0.000 0.439 113 V N 3.907 123.884 119.914 0.106 0.000 2.376 113 V HA 0.410 4.531 4.120 0.002 0.000 0.287 113 V C -2.482 173.626 176.094 0.023 0.000 1.015 113 V CA -1.948 60.399 62.300 0.077 0.000 0.834 113 V CB 1.611 33.503 31.823 0.115 0.000 1.001 113 V HN 0.258 nan 8.190 nan 0.000 0.428 114 P HA 0.409 nan 4.420 nan 0.000 0.288 114 P C -0.994 176.005 177.300 -0.502 0.000 1.267 114 P CA -0.393 62.555 63.100 -0.253 0.000 0.815 114 P CB 2.312 33.860 31.700 -0.254 0.000 0.989 115 V N 4.530 124.130 119.914 -0.524 0.000 2.378 115 V HA 0.348 4.470 4.120 0.002 0.000 0.288 115 V C -0.192 175.597 176.094 -0.509 0.000 1.016 115 V CA -0.389 61.641 62.300 -0.451 0.000 0.840 115 V CB 0.538 32.210 31.823 -0.252 0.000 0.994 115 V HN 0.378 nan 8.190 nan 0.000 0.431 116 F N 5.273 125.222 119.950 -0.002 0.000 2.415 116 F HA 0.581 5.109 4.527 0.002 0.000 0.348 116 F C 0.119 175.906 175.800 -0.021 0.000 1.119 116 F CA -0.754 57.257 58.000 0.018 0.000 1.069 116 F CB 1.295 40.358 39.000 0.105 0.000 1.124 116 F HN 0.211 nan 8.300 nan 0.000 0.472 117 L N 4.130 125.433 121.223 0.132 0.000 2.276 117 L HA 0.528 4.869 4.340 0.002 0.000 0.286 117 L C 0.646 177.578 176.870 0.104 0.000 1.024 117 L CA -0.577 54.300 54.840 0.061 0.000 0.826 117 L CB 0.792 42.841 42.059 -0.017 0.000 1.211 117 L HN 0.759 nan 8.230 nan 0.000 0.422 118 G N 1.450 110.312 108.800 0.104 0.000 2.588 118 G HA2 0.621 4.582 3.960 0.002 0.000 0.281 118 G HA3 0.621 4.582 3.960 0.002 0.000 0.281 118 G C 0.106 175.061 174.900 0.092 0.000 1.236 118 G CA 0.054 45.217 45.100 0.106 0.000 0.969 118 G HN 0.922 nan 8.290 nan 0.000 0.504 119 G N -0.529 108.326 108.800 0.091 0.000 2.719 119 G HA2 0.273 4.234 3.960 0.002 0.000 0.686 119 G HA3 0.273 4.234 3.960 0.002 0.000 0.686 119 G C -0.346 174.636 174.900 0.137 0.000 1.201 119 G CA 0.174 45.354 45.100 0.133 0.000 0.768 119 G HN 1.253 nan 8.290 nan 0.000 0.629 120 D N -0.696 119.817 120.400 0.187 0.000 2.384 120 D HA 0.304 4.945 4.640 0.002 0.000 0.244 120 D C 1.219 177.651 176.300 0.220 0.000 1.251 120 D CA -0.046 54.064 54.000 0.183 0.000 0.961 120 D CB 0.401 41.313 40.800 0.187 0.000 1.116 120 D HN 0.633 nan 8.370 nan 0.000 0.484 121 H N -1.400 117.747 119.070 0.128 0.000 2.543 121 H HA -0.108 4.449 4.556 0.002 0.000 0.286 121 H C 1.784 177.129 175.328 0.028 0.000 1.037 121 H CA 0.829 56.934 56.048 0.094 0.000 1.250 121 H CB 0.335 30.165 29.762 0.114 0.000 1.373 121 H HN 0.470 nan 8.280 nan 0.000 0.580 122 S N 0.042 115.871 115.700 0.215 0.000 2.442 122 S HA -0.146 4.325 4.470 0.002 0.000 0.236 122 S C 2.265 176.875 174.600 0.016 0.000 1.007 122 S CA 1.013 59.285 58.200 0.120 0.000 0.965 122 S CB -0.838 62.508 63.200 0.243 0.000 0.773 122 S HN 0.386 nan 8.310 nan 0.000 0.504 123 V N -0.093 119.841 119.914 0.034 0.000 2.720 123 V HA -0.041 4.080 4.120 0.002 0.000 0.256 123 V C 2.141 178.178 176.094 -0.096 0.000 1.082 123 V CA 1.834 64.083 62.300 -0.085 0.000 1.101 123 V CB -1.479 30.331 31.823 -0.021 0.000 0.693 123 V HN 0.476 nan 8.190 nan 0.000 0.479 124 S N -0.156 115.537 115.700 -0.011 0.000 2.419 124 S HA -0.136 4.336 4.470 0.002 0.000 0.233 124 S C 1.643 176.139 174.600 -0.173 0.000 1.016 124 S CA 1.814 59.987 58.200 -0.045 0.000 0.974 124 S CB -0.584 62.592 63.200 -0.040 0.000 0.786 124 S HN 0.875 nan 8.310 nan 0.000 0.492 125 Y N 3.989 124.093 120.300 -0.326 0.000 2.109 125 Y HA -0.033 4.518 4.550 0.002 0.000 0.285 125 Y C -0.999 174.725 175.900 -0.293 0.000 1.131 125 Y CA 0.898 58.807 58.100 -0.319 0.000 1.121 125 Y CB -1.572 36.692 38.460 -0.326 0.000 0.987 125 Y HN 0.164 nan 8.280 nan 0.000 0.495 126 P HA -0.153 nan 4.420 nan 0.000 0.220 126 P C 1.801 178.837 177.300 -0.440 0.000 1.148 126 P CA 1.197 63.849 63.100 -0.747 0.000 0.803 126 P CB 0.013 31.350 31.700 -0.606 0.000 0.782 127 L N -0.490 120.517 121.223 -0.359 0.000 2.027 127 L HA -0.064 4.278 4.340 0.002 0.000 0.206 127 L C 2.745 179.547 176.870 -0.113 0.000 1.074 127 L CA 1.542 56.187 54.840 -0.325 0.000 0.745 127 L CB -1.747 40.106 42.059 -0.343 0.000 0.898 127 L HN -0.109 nan 8.230 nan 0.000 0.433 128 L N -1.161 119.936 121.223 -0.210 0.000 2.131 128 L HA -0.198 4.143 4.340 0.002 0.000 0.210 128 L C 2.588 179.479 176.870 0.036 0.000 1.092 128 L CA 0.817 55.548 54.840 -0.181 0.000 0.759 128 L CB -0.396 41.495 42.059 -0.280 0.000 0.903 128 L HN 0.243 nan 8.230 nan 0.000 0.435 129 R N -0.046 120.395 120.500 -0.098 0.000 2.200 129 R HA -0.144 4.197 4.340 0.002 0.000 0.234 129 R C 2.069 178.358 176.300 -0.018 0.000 1.127 129 R CA 1.134 57.181 56.100 -0.088 0.000 0.989 129 R CB -0.381 29.773 30.300 -0.244 0.000 0.869 129 R HN 0.333 nan 8.270 nan 0.000 0.459 130 A N -0.088 122.749 122.820 0.027 0.000 2.235 130 A HA -0.005 4.316 4.320 0.002 0.000 0.208 130 A C 0.634 178.108 177.584 -0.182 0.000 1.172 130 A CA 0.526 52.519 52.037 -0.075 0.000 0.786 130 A CB -0.018 18.904 19.000 -0.130 0.000 0.804 130 A HN 0.172 nan 8.150 nan 0.000 0.479 131 F N -1.135 118.802 119.950 -0.022 0.000 2.850 131 F HA 0.419 4.947 4.527 0.002 0.000 0.306 131 F C 1.804 177.605 175.800 0.001 0.000 1.162 131 F CA -0.228 57.780 58.000 0.013 0.000 1.327 131 F CB -0.127 38.889 39.000 0.027 0.000 0.953 131 F HN 0.192 nan 8.300 nan 0.000 0.507 132 A N 0.173 123.054 122.820 0.101 0.000 2.070 132 A HA -0.190 4.131 4.320 0.002 0.000 0.220 132 A C 1.818 179.437 177.584 0.057 0.000 1.159 132 A CA 1.922 54.000 52.037 0.069 0.000 0.656 132 A CB -0.532 18.486 19.000 0.032 0.000 0.800 132 A HN 0.412 nan 8.150 nan 0.000 0.453 133 D N -0.801 119.624 120.400 0.041 0.000 2.325 133 D HA 0.126 4.767 4.640 0.002 0.000 0.225 133 D C -0.107 176.225 176.300 0.053 0.000 1.096 133 D CA -0.067 53.952 54.000 0.031 0.000 0.844 133 D CB -0.471 40.329 40.800 0.000 0.000 0.925 133 D HN 0.091 nan 8.370 nan 0.000 0.513 134 V N 3.081 123.053 119.914 0.097 0.000 2.368 134 V HA 0.267 4.388 4.120 0.002 0.000 0.266 134 V C -1.979 174.172 176.094 0.094 0.000 1.045 134 V CA -1.592 60.777 62.300 0.115 0.000 0.899 134 V CB 1.057 33.001 31.823 0.200 0.000 1.006 134 V HN 0.113 nan 8.190 nan 0.000 0.470 135 P HA 0.062 nan 4.420 nan 0.000 0.268 135 P C -0.206 177.145 177.300 0.086 0.000 1.204 135 P CA 0.166 63.306 63.100 0.066 0.000 0.768 135 P CB 0.461 32.190 31.700 0.049 0.000 0.842 136 D N -0.256 120.195 120.400 0.084 0.000 2.704 136 D HA -0.197 4.444 4.640 0.002 0.000 0.232 136 D C 0.344 176.749 176.300 0.175 0.000 1.183 136 D CA 0.688 54.756 54.000 0.112 0.000 0.647 136 D CB -1.026 39.861 40.800 0.144 0.000 1.013 136 D HN 0.326 nan 8.370 nan 0.000 0.415 137 L N 1.627 122.916 121.223 0.108 0.000 2.499 137 L HA 0.062 4.403 4.340 0.002 0.000 0.273 137 L C 0.280 177.189 176.870 0.064 0.000 1.195 137 L CA 0.612 55.519 54.840 0.111 0.000 0.882 137 L CB 0.451 42.553 42.059 0.072 0.000 1.133 137 L HN 0.137 nan 8.230 nan 0.000 0.483 138 H N 4.099 123.169 119.070 0.001 0.000 2.492 138 H HA 0.517 5.074 4.556 0.002 0.000 0.345 138 H C -1.026 174.286 175.328 -0.027 0.000 1.136 138 H CA -0.906 55.142 56.048 0.001 0.000 1.202 138 H CB 2.021 31.792 29.762 0.014 0.000 1.524 138 H HN 0.419 nan 8.280 nan 0.000 0.506 139 V N 3.881 123.803 119.914 0.013 0.000 2.495 139 V HA 0.157 4.278 4.120 0.002 0.000 0.298 139 V C -0.106 175.984 176.094 -0.007 0.000 1.031 139 V CA -0.742 61.565 62.300 0.010 0.000 0.871 139 V CB 1.984 33.759 31.823 -0.081 0.000 0.988 139 V HN 0.437 nan 8.190 nan 0.000 0.432 140 V N 5.214 125.189 119.914 0.102 0.000 2.328 140 V HA 0.406 4.527 4.120 0.002 0.000 0.278 140 V C -0.047 176.132 176.094 0.141 0.000 1.021 140 V CA -0.358 62.026 62.300 0.140 0.000 0.838 140 V CB 1.349 33.367 31.823 0.326 0.000 0.999 140 V HN 0.931 nan 8.190 nan 0.000 0.447 141 Q N 5.189 124.989 119.800 -0.001 0.000 2.333 141 Q HA 0.574 4.915 4.340 0.002 0.000 0.265 141 Q C -1.516 174.489 176.000 0.008 0.000 0.989 141 Q CA -0.644 55.163 55.803 0.006 0.000 0.842 141 Q CB 1.621 30.241 28.738 -0.196 0.000 1.262 141 Q HN 0.690 nan 8.270 nan 0.000 0.451 142 L N 4.129 125.370 121.223 0.031 0.000 2.272 142 L HA 0.559 4.900 4.340 0.002 0.000 0.289 142 L C -0.535 176.337 176.870 0.004 0.000 1.032 142 L CA -0.314 54.487 54.840 -0.064 0.000 0.810 142 L CB 1.171 43.131 42.059 -0.165 0.000 1.205 142 L HN 0.689 nan 8.230 nan 0.000 0.422 143 D N 1.367 121.761 120.400 -0.011 0.000 2.720 143 D HA 0.269 4.910 4.640 0.002 0.000 0.239 143 D C -0.141 176.153 176.300 -0.010 0.000 1.218 143 D CA -0.312 53.731 54.000 0.072 0.000 0.748 143 D CB 2.124 43.063 40.800 0.231 0.000 1.387 143 D HN 0.426 nan 8.370 nan 0.000 0.438 144 A N 1.596 124.355 122.820 -0.102 0.000 2.132 144 A HA 0.152 4.473 4.320 0.002 0.000 0.213 144 A C 0.248 177.623 177.584 -0.349 0.000 1.154 144 A CA 0.964 52.832 52.037 -0.281 0.000 0.753 144 A CB -0.240 18.476 19.000 -0.473 0.000 0.826 144 A HN 0.547 nan 8.150 nan 0.000 0.469 145 H N -2.786 116.364 119.070 0.133 0.000 2.670 145 H HA 0.498 5.055 4.556 0.002 0.000 0.361 145 H C 0.487 175.935 175.328 0.199 0.000 1.169 145 H CA -0.814 55.307 56.048 0.122 0.000 1.198 145 H CB 1.512 31.310 29.762 0.060 0.000 1.700 145 H HN 0.026 nan 8.280 nan 0.000 0.542 146 L N 0.575 122.019 121.223 0.368 0.000 2.131 146 L HA 0.011 4.352 4.340 0.002 0.000 0.206 146 L C 0.038 177.093 176.870 0.308 0.000 1.087 146 L CA 1.174 56.192 54.840 0.297 0.000 0.767 146 L CB -0.294 41.961 42.059 0.326 0.000 0.917 146 L HN 0.743 nan 8.230 nan 0.000 0.441 147 D N -0.855 119.715 120.400 0.283 0.000 2.689 147 D HA -0.300 4.341 4.640 0.002 0.000 0.237 147 D C 0.039 176.543 176.300 0.341 0.000 1.148 147 D CA 0.876 55.015 54.000 0.232 0.000 0.656 147 D CB -1.595 39.294 40.800 0.149 0.000 1.050 147 D HN 0.351 nan 8.370 nan 0.000 0.426 148 F N 0.261 120.285 119.950 0.123 0.000 2.805 148 F HA 0.156 4.684 4.527 0.002 0.000 0.317 148 F C 0.477 176.296 175.800 0.033 0.000 1.146 148 F CA -0.096 57.964 58.000 0.100 0.000 1.265 148 F CB 0.753 39.820 39.000 0.111 0.000 0.992 148 F HN -0.292 nan 8.300 nan 0.000 0.511 149 T N 0.645 115.184 114.554 -0.024 0.000 2.907 149 T HA 0.023 4.374 4.350 0.002 0.000 0.298 149 T C 0.939 175.517 174.700 -0.202 0.000 1.017 149 T CA -0.036 62.012 62.100 -0.087 0.000 1.118 149 T CB 1.289 70.132 68.868 -0.043 0.000 0.948 149 T HN 0.225 nan 8.240 nan 0.000 0.531 150 D N 2.129 122.408 120.400 -0.201 0.000 2.087 150 D HA -0.026 4.615 4.640 0.002 0.000 0.201 150 D C 0.448 176.617 176.300 -0.218 0.000 0.980 150 D CA 1.163 55.022 54.000 -0.236 0.000 0.849 150 D CB 0.263 40.947 40.800 -0.194 0.000 1.001 150 D HN 0.505 nan 8.370 nan 0.000 0.452 151 T N -0.031 114.422 114.554 -0.168 0.000 2.876 151 T HA 0.561 4.912 4.350 0.002 0.000 0.289 151 T C -0.505 174.126 174.700 -0.114 0.000 1.014 151 T CA -0.733 61.270 62.100 -0.161 0.000 0.986 151 T CB 2.567 71.345 68.868 -0.150 0.000 1.021 151 T HN -0.018 nan 8.240 nan 0.000 0.458 152 R N 2.065 122.502 120.500 -0.105 0.000 2.548 152 R HA 0.303 4.644 4.340 0.002 0.000 0.280 152 R C -0.820 175.444 176.300 -0.061 0.000 1.061 152 R CA -0.511 55.545 56.100 -0.072 0.000 0.915 152 R CB 0.700 30.963 30.300 -0.061 0.000 1.210 152 R HN 0.873 nan 8.270 nan 0.000 0.442 153 N N 3.328 121.998 118.700 -0.049 0.000 2.714 153 N HA -0.211 4.530 4.740 0.002 0.000 0.252 153 N C -1.031 174.454 175.510 -0.041 0.000 1.014 153 N CA 1.358 54.386 53.050 -0.037 0.000 0.735 153 N CB -0.676 37.798 38.487 -0.022 0.000 0.924 153 N HN 0.837 nan 8.380 nan 0.000 0.540 154 D N -2.476 117.890 120.400 -0.057 0.000 2.911 154 D HA -0.211 4.430 4.640 0.002 0.000 0.227 154 D C -0.123 176.123 176.300 -0.090 0.000 1.164 154 D CA 1.891 55.851 54.000 -0.067 0.000 0.782 154 D CB -0.958 39.816 40.800 -0.043 0.000 1.094 154 D HN 0.575 nan 8.370 nan 0.000 0.425 155 T N -1.383 113.098 114.554 -0.121 0.000 2.883 155 T HA 0.323 4.674 4.350 0.002 0.000 0.301 155 T C 0.448 174.960 174.700 -0.313 0.000 1.158 155 T CA -0.614 61.371 62.100 -0.192 0.000 1.007 155 T CB 1.811 70.637 68.868 -0.071 0.000 1.186 155 T HN -0.215 nan 8.240 nan 0.000 0.499 156 K N 1.545 121.566 120.400 -0.631 0.000 2.353 156 K HA 0.133 4.454 4.320 0.002 0.000 0.195 156 K C 0.517 176.784 176.600 -0.556 0.000 1.031 156 K CA 0.242 56.085 56.287 -0.740 0.000 1.079 156 K CB 0.422 32.238 32.500 -1.140 0.000 0.857 156 K HN 0.700 nan 8.250 nan 0.000 0.535 157 W N 2.557 123.866 121.300 0.015 0.000 3.239 157 W HA 0.093 4.754 4.660 0.002 0.000 0.368 157 W C 0.836 177.410 176.519 0.091 0.000 1.154 157 W CA -0.778 56.619 57.345 0.087 0.000 1.860 157 W CB 0.000 29.609 29.460 0.248 0.000 1.094 157 W HN -0.146 nan 8.180 nan 0.000 0.643 158 S N 1.539 117.342 115.700 0.172 0.000 2.596 158 S HA -0.066 4.405 4.470 0.002 0.000 0.260 158 S C 1.354 176.023 174.600 0.115 0.000 1.336 158 S CA -0.046 58.237 58.200 0.138 0.000 0.993 158 S CB 0.594 63.824 63.200 0.049 0.000 0.923 158 S HN 0.352 nan 8.310 nan 0.000 0.567 159 N N 0.410 119.178 118.700 0.115 0.000 2.571 159 N HA -0.038 4.703 4.740 0.002 0.000 0.189 159 N C 0.680 176.205 175.510 0.024 0.000 1.154 159 N CA 0.571 53.681 53.050 0.099 0.000 0.907 159 N CB -0.641 37.935 38.487 0.149 0.000 0.977 159 N HN 0.448 nan 8.380 nan 0.000 0.449 160 S N -0.910 114.789 115.700 -0.003 0.000 2.556 160 S HA 0.169 4.640 4.470 0.002 0.000 0.216 160 S C 0.796 175.376 174.600 -0.034 0.000 0.970 160 S CA -0.291 57.897 58.200 -0.021 0.000 0.912 160 S CB 0.230 63.409 63.200 -0.036 0.000 0.790 160 S HN 0.372 nan 8.310 nan 0.000 0.504 161 S N 1.430 117.086 115.700 -0.074 0.000 2.666 161 S HA 0.157 4.628 4.470 0.002 0.000 0.239 161 S C -1.408 173.071 174.600 -0.202 0.000 1.031 161 S CA -0.447 57.670 58.200 -0.139 0.000 1.015 161 S CB 0.106 63.200 63.200 -0.176 0.000 0.981 161 S HN 0.377 nan 8.310 nan 0.000 0.547 162 P HA -0.151 nan 4.420 nan 0.000 0.216 162 P C 0.882 177.932 177.300 -0.416 0.000 1.154 162 P CA 1.410 64.286 63.100 -0.374 0.000 0.865 162 P CB -0.247 31.128 31.700 -0.543 0.000 0.789 163 F N -0.675 119.277 119.950 0.002 0.000 2.456 163 F HA 0.045 4.573 4.527 0.002 0.000 0.298 163 F C 2.839 178.715 175.800 0.127 0.000 1.104 163 F CA 0.250 58.328 58.000 0.130 0.000 1.435 163 F CB -0.528 38.618 39.000 0.243 0.000 1.078 163 F HN -0.175 nan 8.300 nan 0.000 0.546 164 R N 0.859 121.299 120.500 -0.099 0.000 2.062 164 R HA 0.004 4.345 4.340 0.002 0.000 0.229 164 R C 2.246 178.344 176.300 -0.338 0.000 1.128 164 R CA 1.176 56.914 56.100 -0.604 0.000 0.960 164 R CB -0.282 29.553 30.300 -0.775 0.000 0.855 164 R HN -0.095 nan 8.270 nan 0.000 0.432 165 R N 0.238 120.506 120.500 -0.387 0.000 2.096 165 R HA 0.006 4.347 4.340 0.002 0.000 0.235 165 R C 2.082 178.166 176.300 -0.360 0.000 1.127 165 R CA 1.423 57.169 56.100 -0.591 0.000 0.968 165 R CB -0.911 28.654 30.300 -1.225 0.000 0.861 165 R HN 0.342 nan 8.270 nan 0.000 0.440 166 A N 0.618 123.389 122.820 -0.082 0.000 1.877 166 A HA -0.176 4.145 4.320 0.002 0.000 0.216 166 A C 2.628 180.305 177.584 0.154 0.000 1.186 166 A CA 1.637 53.793 52.037 0.198 0.000 0.620 166 A CB -0.964 18.151 19.000 0.193 0.000 0.822 166 A HN 0.404 nan 8.150 nan 0.000 0.443 167 C N 0.303 119.701 119.300 0.164 0.000 2.425 167 C HA -0.097 4.364 4.460 0.002 0.000 0.277 167 C C 2.656 177.705 174.990 0.098 0.000 1.280 167 C CA 1.173 60.296 59.018 0.176 0.000 1.744 167 C CB -1.364 26.568 27.740 0.319 0.000 1.989 167 C HN 0.835 nan 8.230 nan 0.000 0.491 168 E N 1.417 121.638 120.200 0.036 0.000 2.216 168 E HA -0.003 4.348 4.350 0.002 0.000 0.192 168 E C 1.928 178.560 176.600 0.053 0.000 0.988 168 E CA 1.236 57.645 56.400 0.016 0.000 0.834 168 E CB -0.239 29.432 29.700 -0.047 0.000 0.772 168 E HN 0.588 nan 8.360 nan 0.000 0.479 169 A N 1.120 123.999 122.820 0.098 0.000 2.147 169 A HA 0.226 4.547 4.320 0.002 0.000 0.211 169 A C 1.032 178.680 177.584 0.106 0.000 1.160 169 A CA 0.094 52.215 52.037 0.139 0.000 0.781 169 A CB 0.138 19.307 19.000 0.283 0.000 0.842 169 A HN 0.161 nan 8.150 nan 0.000 0.475 170 L N 0.742 122.025 121.223 0.101 0.000 2.417 170 L HA 0.308 4.649 4.340 0.002 0.000 0.259 170 L C -1.816 175.097 176.870 0.072 0.000 1.023 170 L CA -1.630 53.258 54.840 0.081 0.000 0.901 170 L CB 2.132 44.241 42.059 0.083 0.000 1.227 170 L HN 0.049 nan 8.230 nan 0.000 0.454 171 P HA -0.155 nan 4.420 nan 0.000 0.225 171 P C 0.657 177.987 177.300 0.050 0.000 1.148 171 P CA 1.136 64.267 63.100 0.053 0.000 0.779 171 P CB 0.121 31.846 31.700 0.042 0.000 0.780 172 N N 0.133 118.864 118.700 0.052 0.000 2.494 172 N HA -0.071 4.670 4.740 0.002 0.000 0.182 172 N C 0.870 176.405 175.510 0.043 0.000 1.076 172 N CA 0.088 53.168 53.050 0.050 0.000 0.908 172 N CB -0.873 37.649 38.487 0.058 0.000 0.967 172 N HN 0.238 nan 8.380 nan 0.000 0.449 173 L N 2.765 124.014 121.223 0.044 0.000 2.404 173 L HA 0.086 4.427 4.340 0.002 0.000 0.277 173 L C 1.266 178.141 176.870 0.008 0.000 1.184 173 L CA -0.366 54.486 54.840 0.020 0.000 1.013 173 L CB 0.571 42.659 42.059 0.048 0.000 1.318 173 L HN 0.000 nan 8.230 nan 0.000 0.435 174 V N 0.940 120.822 119.914 -0.053 0.000 3.235 174 V HA 0.151 4.272 4.120 0.002 0.000 0.259 174 V C 0.662 176.716 176.094 -0.067 0.000 1.133 174 V CA 0.321 62.593 62.300 -0.047 0.000 1.128 174 V CB -0.550 31.240 31.823 -0.054 0.000 0.757 174 V HN 0.772 nan 8.190 nan 0.000 0.469 175 H N -0.696 118.120 119.070 -0.423 0.000 3.079 175 H HA 0.622 5.179 4.556 0.002 0.000 0.356 175 H C -2.027 172.945 175.328 -0.593 0.000 1.221 175 H CA -0.734 55.012 56.048 -0.504 0.000 1.185 175 H CB 2.434 31.856 29.762 -0.566 0.000 1.882 175 H HN 0.233 nan 8.280 nan 0.000 0.543 176 I N 3.024 122.739 120.570 -1.426 0.000 2.533 176 I HA 0.184 4.355 4.170 0.002 0.000 0.290 176 I C -0.401 175.187 176.117 -0.881 0.000 1.056 176 I CA -0.550 60.150 61.300 -1.001 0.000 1.057 176 I CB 2.386 39.743 38.000 -1.072 0.000 1.240 176 I HN 0.446 nan 8.210 nan 0.000 0.423 177 T N 3.554 117.879 114.554 -0.382 0.000 2.791 177 T HA 0.383 4.734 4.350 0.002 0.000 0.288 177 T C -0.262 174.337 174.700 -0.167 0.000 0.999 177 T CA -0.422 61.577 62.100 -0.168 0.000 0.952 177 T CB 1.173 70.070 68.868 0.049 0.000 0.938 177 T HN 0.465 nan 8.240 nan 0.000 0.444 178 T N 3.279 117.734 114.554 -0.165 0.000 2.779 178 T HA 0.576 4.927 4.350 0.002 0.000 0.280 178 T C -0.233 174.422 174.700 -0.074 0.000 0.987 178 T CA -0.570 61.454 62.100 -0.127 0.000 0.966 178 T CB 1.067 69.857 68.868 -0.130 0.000 0.933 178 T HN 0.327 nan 8.240 nan 0.000 0.442 179 V N 2.090 121.967 119.914 -0.062 0.000 2.540 179 V HA 0.799 4.920 4.120 0.002 0.000 0.302 179 V C 0.999 177.046 176.094 -0.079 0.000 1.035 179 V CA -0.255 62.005 62.300 -0.066 0.000 0.873 179 V CB 1.207 32.987 31.823 -0.071 0.000 0.992 179 V HN 1.162 nan 8.190 nan 0.000 0.428 180 G N 3.742 112.500 108.800 -0.070 0.000 2.192 180 G HA2 -0.153 3.808 3.960 0.002 0.000 0.193 180 G HA3 -0.153 3.808 3.960 0.002 0.000 0.193 180 G C 0.016 174.897 174.900 -0.032 0.000 0.999 180 G CA -0.421 44.632 45.100 -0.079 0.000 0.659 180 G HN 0.581 nan 8.290 nan 0.000 0.503 181 L N 1.406 122.636 121.223 0.012 0.000 2.525 181 L HA 0.442 4.783 4.340 0.002 0.000 0.278 181 L C 1.172 178.128 176.870 0.144 0.000 1.218 181 L CA 0.673 55.585 54.840 0.120 0.000 0.878 181 L CB 0.220 42.346 42.059 0.112 0.000 1.127 181 L HN 0.641 nan 8.230 nan 0.000 0.492 182 R N 1.937 122.608 120.500 0.285 0.000 2.728 182 R HA 0.811 5.152 4.340 0.002 0.000 0.274 182 R C -0.755 175.695 176.300 0.250 0.000 1.032 182 R CA -0.607 55.635 56.100 0.237 0.000 0.866 182 R CB 1.667 32.014 30.300 0.079 0.000 1.263 182 R HN 0.744 nan 8.270 nan 0.000 0.475 183 G N 0.112 109.048 108.800 0.227 0.000 2.335 183 G HA2 0.061 4.022 3.960 0.002 0.000 0.592 183 G HA3 0.061 4.022 3.960 0.002 0.000 0.592 183 G C -0.169 174.837 174.900 0.176 0.000 1.442 183 G CA -0.517 44.648 45.100 0.109 0.000 0.976 183 G HN 0.458 nan 8.290 nan 0.000 0.652 184 L N -0.590 120.682 121.223 0.081 0.000 2.217 184 L HA 0.214 4.555 4.340 0.002 0.000 0.211 184 L C 1.714 178.650 176.870 0.110 0.000 1.107 184 L CA 0.845 55.741 54.840 0.093 0.000 0.783 184 L CB -0.011 42.075 42.059 0.045 0.000 0.919 184 L HN 0.485 nan 8.230 nan 0.000 0.442 185 R N -0.357 120.157 120.500 0.023 0.000 2.621 185 R HA 0.511 4.852 4.340 0.002 0.000 0.292 185 R C -1.789 174.408 176.300 -0.171 0.000 0.969 185 R CA -0.492 55.612 56.100 0.007 0.000 0.887 185 R CB 1.674 31.950 30.300 -0.041 0.000 1.180 185 R HN -0.215 nan 8.270 nan 0.000 0.450 186 F N 0.783 120.757 119.950 0.039 0.000 2.588 186 F HA 0.186 4.714 4.527 0.002 0.000 0.310 186 F C -0.143 175.679 175.800 0.035 0.000 1.082 186 F CA -0.885 57.144 58.000 0.049 0.000 0.929 186 F CB 1.816 40.843 39.000 0.044 0.000 1.254 186 F HN 0.408 nan 8.300 nan 0.000 0.455 187 D N 4.720 125.241 120.400 0.201 0.000 2.344 187 D HA 0.148 4.789 4.640 0.002 0.000 0.253 187 D C -1.489 174.896 176.300 0.142 0.000 1.255 187 D CA -2.213 51.861 54.000 0.123 0.000 0.894 187 D CB 1.207 42.061 40.800 0.090 0.000 1.067 187 D HN 0.148 nan 8.370 nan 0.000 0.492 188 P HA -0.190 nan 4.420 nan 0.000 0.218 188 P C 1.093 178.430 177.300 0.062 0.000 1.148 188 P CA 0.767 63.914 63.100 0.077 0.000 0.822 188 P CB 0.499 32.230 31.700 0.052 0.000 0.784 189 E N 0.505 120.738 120.200 0.054 0.000 2.106 189 E HA -0.114 4.238 4.350 0.002 0.000 0.192 189 E C 2.028 178.677 176.600 0.081 0.000 0.984 189 E CA 1.268 57.694 56.400 0.044 0.000 0.806 189 E CB -0.506 29.204 29.700 0.016 0.000 0.750 189 E HN 0.118 nan 8.360 nan 0.000 0.458 190 A N 0.643 123.532 122.820 0.115 0.000 1.898 190 A HA -0.106 4.215 4.320 0.002 0.000 0.216 190 A C 2.572 180.299 177.584 0.239 0.000 1.181 190 A CA 1.521 53.688 52.037 0.216 0.000 0.620 190 A CB -0.680 18.448 19.000 0.213 0.000 0.819 190 A HN 0.178 nan 8.150 nan 0.000 0.442 191 V N -0.135 119.870 119.914 0.151 0.000 2.307 191 V HA -0.222 3.900 4.120 0.002 0.000 0.245 191 V C 3.056 179.162 176.094 0.021 0.000 1.045 191 V CA 1.928 64.270 62.300 0.070 0.000 1.024 191 V CB -1.222 30.620 31.823 0.032 0.000 0.651 191 V HN 0.605 nan 8.190 nan 0.000 0.449 192 A N -0.048 122.791 122.820 0.032 0.000 1.902 192 A HA -0.089 4.232 4.320 0.002 0.000 0.217 192 A C 2.420 180.007 177.584 0.006 0.000 1.181 192 A CA 2.049 54.090 52.037 0.007 0.000 0.623 192 A CB -0.765 18.242 19.000 0.012 0.000 0.818 192 A HN 0.557 nan 8.150 nan 0.000 0.443 193 A N -0.039 122.818 122.820 0.061 0.000 1.877 193 A HA 0.153 4.474 4.320 0.002 0.000 0.216 193 A C 2.538 180.118 177.584 -0.006 0.000 1.186 193 A CA 2.182 54.277 52.037 0.096 0.000 0.620 193 A CB -1.130 18.006 19.000 0.227 0.000 0.822 193 A HN 1.073 nan 8.150 nan 0.000 0.443 194 A N -0.165 122.594 122.820 -0.101 0.000 1.883 194 A HA -0.211 4.111 4.320 0.002 0.000 0.217 194 A C 2.268 179.615 177.584 -0.394 0.000 1.186 194 A CA 1.722 53.411 52.037 -0.579 0.000 0.624 194 A CB -0.521 18.179 19.000 -0.499 0.000 0.822 194 A HN 0.560 nan 8.150 nan 0.000 0.444 195 R N -0.715 119.675 120.500 -0.183 0.000 2.081 195 R HA -0.071 4.270 4.340 0.002 0.000 0.235 195 R C 2.420 178.657 176.300 -0.105 0.000 1.131 195 R CA 1.196 57.227 56.100 -0.116 0.000 0.960 195 R CB -0.492 29.765 30.300 -0.071 0.000 0.856 195 R HN 0.508 nan 8.270 nan 0.000 0.436 196 A N 1.060 123.823 122.820 -0.096 0.000 2.070 196 A HA -0.132 4.189 4.320 0.002 0.000 0.220 196 A C 1.814 179.343 177.584 -0.090 0.000 1.159 196 A CA 1.088 53.084 52.037 -0.069 0.000 0.656 196 A CB -0.239 18.736 19.000 -0.042 0.000 0.800 196 A HN 0.223 nan 8.150 nan 0.000 0.453 197 R N -1.723 118.666 120.500 -0.186 0.000 2.317 197 R HA 0.219 4.560 4.340 0.002 0.000 0.208 197 R C 1.260 177.485 176.300 -0.125 0.000 0.914 197 R CA 0.540 56.508 56.100 -0.219 0.000 1.060 197 R CB 0.063 30.075 30.300 -0.480 0.000 1.015 197 R HN 0.648 nan 8.270 nan 0.000 0.498 198 G N 0.762 109.521 108.800 -0.069 0.000 2.175 198 G HA2 -0.241 3.721 3.960 0.002 0.000 0.244 198 G HA3 -0.241 3.721 3.960 0.002 0.000 0.244 198 G C -0.206 174.813 174.900 0.198 0.000 0.982 198 G CA -0.203 44.946 45.100 0.081 0.000 0.641 198 G HN 0.329 nan 8.290 nan 0.000 0.527 199 H N 0.952 119.919 119.070 -0.173 0.000 2.852 199 H HA 0.472 5.029 4.556 0.002 0.000 0.362 199 H C 0.661 175.861 175.328 -0.214 0.000 1.122 199 H CA 0.915 56.724 56.048 -0.399 0.000 1.419 199 H CB 0.545 29.999 29.762 -0.513 0.000 1.401 199 H HN 0.116 nan 8.280 nan 0.000 0.609 200 T N 3.985 118.461 114.554 -0.129 0.000 2.749 200 T HA 0.438 4.789 4.350 0.002 0.000 0.287 200 T C 0.722 175.376 174.700 -0.077 0.000 0.970 200 T CA -0.547 61.552 62.100 -0.002 0.000 0.980 200 T CB 0.278 69.226 68.868 0.133 0.000 0.924 200 T HN 0.313 nan 8.240 nan 0.000 0.456 201 I N 4.539 125.070 120.570 -0.065 0.000 2.330 201 I HA 0.427 4.598 4.170 0.002 0.000 0.289 201 I C -0.331 175.744 176.117 -0.070 0.000 1.001 201 I CA -0.634 60.617 61.300 -0.083 0.000 1.193 201 I CB 1.150 39.089 38.000 -0.101 0.000 1.345 201 I HN 0.489 nan 8.210 nan 0.000 0.461 202 I N 8.620 129.151 120.570 -0.064 0.000 2.405 202 I HA 0.322 4.493 4.170 0.002 0.000 0.280 202 I C -2.386 173.696 176.117 -0.060 0.000 1.027 202 I CA -1.954 59.313 61.300 -0.055 0.000 1.161 202 I CB 1.222 39.197 38.000 -0.042 0.000 1.300 202 I HN 0.206 nan 8.210 nan 0.000 0.463 203 P HA 0.082 nan 4.420 nan 0.000 0.269 203 P C 0.718 177.991 177.300 -0.044 0.000 1.215 203 P CA -0.388 62.673 63.100 -0.064 0.000 0.780 203 P CB 0.683 32.333 31.700 -0.084 0.000 0.898 204 M N 2.070 121.652 119.600 -0.031 0.000 2.202 204 M HA -0.184 4.297 4.480 0.002 0.000 0.262 204 M C 1.072 177.358 176.300 -0.024 0.000 1.063 204 M CA 1.892 57.174 55.300 -0.031 0.000 1.097 204 M CB -1.155 31.431 32.600 -0.022 0.000 1.382 204 M HN 0.230 nan 8.290 nan 0.000 0.413 205 D N 0.426 120.814 120.400 -0.020 0.000 2.158 205 D HA -0.178 4.463 4.640 0.002 0.000 0.197 205 D C 1.452 177.740 176.300 -0.020 0.000 0.995 205 D CA 1.538 55.528 54.000 -0.016 0.000 0.846 205 D CB -0.366 40.423 40.800 -0.018 0.000 0.941 205 D HN 0.460 nan 8.370 nan 0.000 0.456 206 D N -0.170 120.214 120.400 -0.027 0.000 2.183 206 D HA -0.067 4.574 4.640 0.002 0.000 0.203 206 D C 2.308 178.594 176.300 -0.023 0.000 0.969 206 D CA 0.190 54.175 54.000 -0.026 0.000 0.842 206 D CB -0.143 40.638 40.800 -0.031 0.000 0.957 206 D HN 0.082 nan 8.370 nan 0.000 0.484 207 V N 0.891 120.789 119.914 -0.027 0.000 2.343 207 V HA -0.222 3.899 4.120 0.002 0.000 0.247 207 V C 2.437 178.521 176.094 -0.016 0.000 1.051 207 V CA 1.864 64.148 62.300 -0.026 0.000 1.036 207 V CB -0.747 31.054 31.823 -0.037 0.000 0.654 207 V HN 0.224 nan 8.190 nan 0.000 0.451 208 T N 0.355 114.901 114.554 -0.013 0.000 2.737 208 T HA -0.118 4.233 4.350 0.002 0.000 0.265 208 T C 2.065 176.762 174.700 -0.004 0.000 1.038 208 T CA 1.598 63.695 62.100 -0.005 0.000 1.144 208 T CB -0.414 68.453 68.868 -0.002 0.000 0.866 208 T HN 0.557 nan 8.240 nan 0.000 0.434 209 A N 0.798 123.613 122.820 -0.007 0.000 1.933 209 A HA 0.013 4.334 4.320 0.002 0.000 0.218 209 A C 1.149 178.729 177.584 -0.007 0.000 1.175 209 A CA 1.436 53.469 52.037 -0.007 0.000 0.628 209 A CB -0.064 18.930 19.000 -0.009 0.000 0.814 209 A HN 0.479 nan 8.150 nan 0.000 0.444 210 D N -1.566 118.829 120.400 -0.009 0.000 2.474 210 D HA 0.117 4.758 4.640 0.002 0.000 0.234 210 D C 0.442 176.736 176.300 -0.011 0.000 1.323 210 D CA -0.516 53.479 54.000 -0.008 0.000 0.915 210 D CB -0.046 40.748 40.800 -0.009 0.000 1.487 210 D HN -0.032 nan 8.370 nan 0.000 0.524 211 L N 2.736 123.954 121.223 -0.009 0.000 2.042 211 L HA -0.046 4.295 4.340 0.002 0.000 0.210 211 L C 1.779 178.642 176.870 -0.012 0.000 1.076 211 L CA 2.465 57.298 54.840 -0.011 0.000 0.749 211 L CB -1.026 41.029 42.059 -0.008 0.000 0.893 211 L HN 0.470 nan 8.230 nan 0.000 0.432 212 A N -0.040 122.775 122.820 -0.008 0.000 1.908 212 A HA -0.150 4.171 4.320 0.002 0.000 0.218 212 A C 2.378 179.956 177.584 -0.010 0.000 1.181 212 A CA 1.679 53.711 52.037 -0.008 0.000 0.627 212 A CB -1.337 17.660 19.000 -0.006 0.000 0.818 212 A HN 0.520 nan 8.150 nan 0.000 0.445 213 G N -0.758 108.036 108.800 -0.010 0.000 2.422 213 G HA2 -0.091 3.870 3.960 0.002 0.000 0.218 213 G HA3 -0.091 3.870 3.960 0.002 0.000 0.218 213 G C 1.484 176.376 174.900 -0.013 0.000 1.146 213 G CA 1.240 46.333 45.100 -0.011 0.000 0.769 213 G HN 0.332 nan 8.290 nan 0.000 0.547 214 V N 1.040 120.945 119.914 -0.015 0.000 2.307 214 V HA -0.089 4.032 4.120 0.002 0.000 0.245 214 V C 2.895 178.981 176.094 -0.014 0.000 1.045 214 V CA 1.350 63.640 62.300 -0.017 0.000 1.024 214 V CB -0.460 31.349 31.823 -0.023 0.000 0.651 214 V HN 0.349 nan 8.190 nan 0.000 0.449 215 L N 0.438 121.651 121.223 -0.016 0.000 2.127 215 L HA -0.184 4.157 4.340 0.002 0.000 0.211 215 L C 2.636 179.498 176.870 -0.013 0.000 1.089 215 L CA 1.567 56.398 54.840 -0.015 0.000 0.757 215 L CB -0.881 41.168 42.059 -0.017 0.000 0.899 215 L HN 0.385 nan 8.230 nan 0.000 0.434 216 A N -0.552 122.259 122.820 -0.013 0.000 2.121 216 A HA -0.177 4.144 4.320 0.002 0.000 0.218 216 A C 2.139 179.714 177.584 -0.015 0.000 1.154 216 A CA 1.125 53.153 52.037 -0.015 0.000 0.679 216 A CB -0.279 18.713 19.000 -0.013 0.000 0.795 216 A HN 0.532 nan 8.150 nan 0.000 0.458 217 Q N -0.575 119.219 119.800 -0.009 0.000 2.424 217 Q HA 0.234 4.575 4.340 0.002 0.000 0.204 217 Q C -0.121 175.883 176.000 0.005 0.000 0.933 217 Q CA -0.214 55.588 55.803 -0.003 0.000 0.929 217 Q CB 0.001 28.741 28.738 0.003 0.000 1.037 217 Q HN 0.597 nan 8.270 nan 0.000 0.511 218 L N 3.123 124.348 121.223 0.003 0.000 2.467 218 L HA 0.142 4.483 4.340 0.002 0.000 0.270 218 L C -1.775 175.086 176.870 -0.015 0.000 1.205 218 L CA -1.741 53.107 54.840 0.014 0.000 0.828 218 L CB -0.330 41.739 42.059 0.017 0.000 1.101 218 L HN -0.019 nan 8.230 nan 0.000 0.479 219 P HA 0.112 nan 4.420 nan 0.000 0.269 219 P C -1.130 176.099 177.300 -0.118 0.000 1.217 219 P CA -0.110 62.920 63.100 -0.116 0.000 0.783 219 P CB 0.604 32.199 31.700 -0.174 0.000 0.898 220 R N 0.038 120.445 120.500 -0.156 0.000 2.538 220 R HA 0.492 4.833 4.340 0.002 0.000 0.292 220 R C 0.463 176.684 176.300 -0.132 0.000 1.008 220 R CA -0.242 55.789 56.100 -0.115 0.000 0.896 220 R CB 1.537 31.789 30.300 -0.081 0.000 1.187 220 R HN 0.798 nan 8.270 nan 0.000 0.440 221 G N 1.825 110.561 108.800 -0.107 0.000 2.179 221 G HA2 -0.269 3.692 3.960 0.002 0.000 0.257 221 G HA3 -0.269 3.692 3.960 0.002 0.000 0.257 221 G C 0.016 174.842 174.900 -0.123 0.000 1.010 221 G CA 0.196 45.240 45.100 -0.094 0.000 0.736 221 G HN 0.430 nan 8.290 nan 0.000 0.513 222 Q N -0.430 119.259 119.800 -0.185 0.000 2.240 222 Q HA 0.372 4.713 4.340 0.002 0.000 0.260 222 Q C -0.110 175.811 176.000 -0.132 0.000 1.018 222 Q CA -0.937 54.727 55.803 -0.230 0.000 0.898 222 Q CB 0.764 29.151 28.738 -0.585 0.000 1.301 222 Q HN 0.255 nan 8.270 nan 0.000 0.469 223 N N 0.597 119.266 118.700 -0.051 0.000 2.408 223 N HA 0.265 5.006 4.740 0.002 0.000 0.257 223 N C -0.948 174.559 175.510 -0.006 0.000 1.064 223 N CA 0.011 53.056 53.050 -0.008 0.000 0.952 223 N CB 1.180 39.701 38.487 0.057 0.000 1.093 223 N HN 0.177 nan 8.380 nan 0.000 0.490 224 V N 3.179 123.035 119.914 -0.098 0.000 2.604 224 V HA 0.311 4.432 4.120 0.002 0.000 0.305 224 V C -0.818 175.120 176.094 -0.260 0.000 1.043 224 V CA -0.886 61.310 62.300 -0.174 0.000 0.888 224 V CB 1.657 33.279 31.823 -0.335 0.000 0.995 224 V HN 0.525 nan 8.190 nan 0.000 0.429 225 Y N 4.443 124.556 120.300 -0.312 0.000 2.335 225 Y HA 0.641 5.192 4.550 0.002 0.000 0.338 225 Y C -0.872 174.913 175.900 -0.191 0.000 0.977 225 Y CA -0.870 57.054 58.100 -0.294 0.000 1.114 225 Y CB 1.342 39.621 38.460 -0.301 0.000 1.182 225 Y HN 0.548 nan 8.280 nan 0.000 0.463 226 F N 4.259 124.035 119.950 -0.290 0.000 2.411 226 F HA 0.349 4.878 4.527 0.002 0.000 0.350 226 F C 0.404 176.124 175.800 -0.133 0.000 1.114 226 F CA -0.592 57.325 58.000 -0.137 0.000 1.135 226 F CB 1.508 40.433 39.000 -0.124 0.000 1.120 226 F HN 0.426 nan 8.300 nan 0.000 0.495 227 S N 3.941 119.849 115.700 0.346 0.000 2.669 227 S HA 0.551 5.022 4.470 0.002 0.000 0.315 227 S C -0.990 173.765 174.600 0.259 0.000 1.106 227 S CA -0.586 57.853 58.200 0.399 0.000 1.107 227 S CB 0.632 64.269 63.200 0.727 0.000 0.990 227 S HN 0.354 nan 8.310 nan 0.000 0.471 228 V N 5.378 125.384 119.914 0.155 0.000 2.328 228 V HA 0.381 4.502 4.120 0.002 0.000 0.278 228 V C -0.102 176.032 176.094 0.066 0.000 1.021 228 V CA -0.856 61.506 62.300 0.103 0.000 0.838 228 V CB 1.348 33.229 31.823 0.097 0.000 0.999 228 V HN 0.814 nan 8.190 nan 0.000 0.447 229 D N 3.949 124.386 120.400 0.062 0.000 2.317 229 D HA 0.166 4.807 4.640 0.002 0.000 0.234 229 D C 1.154 177.538 176.300 0.141 0.000 1.112 229 D CA -0.353 53.666 54.000 0.033 0.000 0.840 229 D CB 2.199 43.077 40.800 0.129 0.000 1.078 229 D HN 0.385 nan 8.370 nan 0.000 0.486 230 V N 2.108 122.132 119.914 0.184 0.000 2.688 230 V HA -0.230 3.892 4.120 0.002 0.000 0.256 230 V C 1.301 177.576 176.094 0.300 0.000 1.084 230 V CA 2.026 64.514 62.300 0.314 0.000 1.103 230 V CB -0.801 31.147 31.823 0.209 0.000 0.688 230 V HN 0.555 nan 8.190 nan 0.000 0.480 231 D N 1.109 121.628 120.400 0.199 0.000 2.378 231 D HA 0.069 4.710 4.640 0.002 0.000 0.227 231 D C 1.949 178.288 176.300 0.065 0.000 1.012 231 D CA 1.001 55.099 54.000 0.162 0.000 0.905 231 D CB -0.540 40.380 40.800 0.200 0.000 0.895 231 D HN 0.463 nan 8.370 nan 0.000 0.532 232 G N -0.710 108.088 108.800 -0.002 0.000 2.448 232 G HA2 -0.037 3.924 3.960 0.002 0.000 0.218 232 G HA3 -0.037 3.924 3.960 0.002 0.000 0.218 232 G C 0.289 175.021 174.900 -0.280 0.000 1.135 232 G CA -0.133 44.855 45.100 -0.186 0.000 0.784 232 G HN 0.219 nan 8.290 nan 0.000 0.543 233 F N 0.798 120.759 119.950 0.018 0.000 2.382 233 F HA 0.240 4.768 4.527 0.001 0.000 0.331 233 F C 0.856 176.675 175.800 0.031 0.000 1.121 233 F CA -1.064 56.948 58.000 0.021 0.000 1.183 233 F CB 0.689 39.708 39.000 0.031 0.000 1.207 233 F HN -0.113 nan 8.300 nan 0.000 0.555 234 D N 3.023 123.558 120.400 0.224 0.000 2.458 234 D HA 0.005 4.646 4.640 0.002 0.000 0.243 234 D C -1.732 174.654 176.300 0.144 0.000 1.146 234 D CA -1.083 53.001 54.000 0.141 0.000 0.877 234 D CB 1.476 42.347 40.800 0.118 0.000 1.176 234 D HN 0.189 nan 8.370 nan 0.000 0.461 235 P HA -0.110 nan 4.420 nan 0.000 0.221 235 P C 0.776 178.126 177.300 0.082 0.000 1.145 235 P CA 1.111 64.271 63.100 0.099 0.000 0.795 235 P CB 0.187 31.939 31.700 0.087 0.000 0.775 236 A N -0.959 121.907 122.820 0.076 0.000 1.969 236 A HA -0.099 4.222 4.320 0.002 0.000 0.218 236 A C 2.190 179.809 177.584 0.059 0.000 1.169 236 A CA 1.532 53.605 52.037 0.060 0.000 0.635 236 A CB -1.365 17.668 19.000 0.054 0.000 0.810 236 A HN 0.058 nan 8.150 nan 0.000 0.445 237 V N -0.252 119.709 119.914 0.080 0.000 2.426 237 V HA 0.056 4.177 4.120 0.002 0.000 0.242 237 V C 0.692 176.818 176.094 0.053 0.000 1.036 237 V CA 0.892 63.234 62.300 0.070 0.000 1.044 237 V CB -0.214 31.675 31.823 0.110 0.000 0.688 237 V HN 0.421 nan 8.190 nan 0.000 0.462 238 I N 2.401 123.022 120.570 0.084 0.000 2.621 238 I HA 0.255 4.426 4.170 0.002 0.000 0.276 238 I C -1.778 174.393 176.117 0.090 0.000 1.118 238 I CA -1.929 59.415 61.300 0.074 0.000 1.159 238 I CB 0.871 38.926 38.000 0.091 0.000 1.357 238 I HN 0.202 nan 8.210 nan 0.000 0.513 239 P HA -0.028 nan 4.420 nan 0.000 0.225 239 P C 0.965 178.304 177.300 0.066 0.000 1.156 239 P CA 0.597 63.738 63.100 0.068 0.000 0.787 239 P CB 0.531 32.261 31.700 0.051 0.000 0.802 240 G N 0.119 108.955 108.800 0.061 0.000 2.852 240 G HA2 0.255 4.216 3.960 0.002 0.000 0.280 240 G HA3 0.255 4.216 3.960 0.002 0.000 0.280 240 G C -0.408 174.537 174.900 0.075 0.000 0.731 240 G CA 0.283 45.418 45.100 0.059 0.000 2.037 240 G HN 0.235 nan 8.290 nan 0.000 0.560 241 T N -0.292 114.308 114.554 0.077 0.000 2.885 241 T HA 0.366 4.717 4.350 0.002 0.000 0.322 241 T C 1.353 176.103 174.700 0.084 0.000 1.387 241 T CA 0.241 62.398 62.100 0.095 0.000 1.041 241 T CB 1.565 70.513 68.868 0.133 0.000 1.287 241 T HN 0.178 nan 8.240 nan 0.000 0.491 242 S N 1.743 117.494 115.700 0.085 0.000 2.359 242 S HA -0.006 4.465 4.470 0.002 0.000 0.224 242 S C 0.767 175.492 174.600 0.209 0.000 1.035 242 S CA 1.623 59.862 58.200 0.067 0.000 1.018 242 S CB -0.160 63.092 63.200 0.086 0.000 0.876 242 S HN 0.658 nan 8.310 nan 0.000 0.448 243 S N 3.144 118.999 115.700 0.259 0.000 2.150 243 S HA 0.410 4.881 4.470 0.002 0.000 0.171 243 S C -2.687 172.082 174.600 0.281 0.000 1.620 243 S CA -1.092 57.300 58.200 0.319 0.000 1.190 243 S CB 1.573 64.922 63.200 0.248 0.000 1.102 243 S HN 0.512 nan 8.310 nan 0.000 0.464 244 P HA 0.387 nan 4.420 nan 0.000 0.271 244 P C -0.520 176.856 177.300 0.126 0.000 1.218 244 P CA -0.144 63.051 63.100 0.158 0.000 0.780 244 P CB 0.763 32.542 31.700 0.132 0.000 0.901 245 E N 2.649 122.894 120.200 0.076 0.000 2.256 245 E HA 0.421 4.772 4.350 0.002 0.000 0.268 245 E C -2.449 174.175 176.600 0.041 0.000 0.877 245 E CA -2.770 53.654 56.400 0.041 0.000 0.757 245 E CB 1.425 31.110 29.700 -0.026 0.000 1.183 245 E HN 0.302 nan 8.360 nan 0.000 0.418 246 P HA 0.115 nan 4.420 nan 0.000 0.272 246 P C -0.850 176.471 177.300 0.035 0.000 1.240 246 P CA 0.039 63.165 63.100 0.043 0.000 0.791 246 P CB 0.412 32.137 31.700 0.042 0.000 0.978 247 D N -1.051 119.371 120.400 0.037 0.000 2.828 247 D HA -0.115 4.526 4.640 0.002 0.000 0.241 247 D C 0.685 176.999 176.300 0.023 0.000 1.142 247 D CA 1.246 55.264 54.000 0.031 0.000 0.755 247 D CB -1.565 39.251 40.800 0.026 0.000 1.014 247 D HN 0.646 nan 8.370 nan 0.000 0.420 248 G N -0.595 108.224 108.800 0.031 0.000 2.795 248 G HA2 0.674 4.635 3.960 0.002 0.000 0.267 248 G HA3 0.674 4.635 3.960 0.002 0.000 0.267 248 G C 0.292 175.200 174.900 0.013 0.000 1.362 248 G CA -0.946 44.159 45.100 0.008 0.000 1.048 248 G HN 0.203 nan 8.290 nan 0.000 0.547 249 L N 1.100 122.298 121.223 -0.042 0.000 2.456 249 L HA 0.255 4.596 4.340 0.002 0.000 0.272 249 L C 1.435 178.410 176.870 0.174 0.000 1.189 249 L CA -0.463 54.356 54.840 -0.035 0.000 0.846 249 L CB 0.774 42.646 42.059 -0.312 0.000 1.111 249 L HN 0.702 nan 8.230 nan 0.000 0.475 250 T N -1.260 113.400 114.554 0.177 0.000 2.816 250 T HA 0.059 4.410 4.350 0.002 0.000 0.282 250 T C 0.877 175.805 174.700 0.381 0.000 0.993 250 T CA -0.304 61.940 62.100 0.240 0.000 0.994 250 T CB 0.640 69.602 68.868 0.156 0.000 1.025 250 T HN 0.533 nan 8.240 nan 0.000 0.529 251 Y N 1.200 121.605 120.300 0.176 0.000 2.128 251 Y HA -0.033 4.518 4.550 0.002 0.000 0.284 251 Y C 2.721 178.704 175.900 0.139 0.000 1.154 251 Y CA 2.048 60.201 58.100 0.088 0.000 1.149 251 Y CB -0.930 37.481 38.460 -0.081 0.000 0.976 251 Y HN 0.803 nan 8.280 nan 0.000 0.505 252 A N 0.264 123.283 122.820 0.331 0.000 1.908 252 A HA -0.283 4.038 4.320 0.002 0.000 0.218 252 A C 2.088 179.728 177.584 0.093 0.000 1.181 252 A CA 2.106 54.267 52.037 0.206 0.000 0.627 252 A CB -0.805 18.288 19.000 0.155 0.000 0.818 252 A HN 0.695 nan 8.150 nan 0.000 0.445 253 Q N -0.973 118.881 119.800 0.090 0.000 2.050 253 Q HA -0.098 4.243 4.340 0.002 0.000 0.202 253 Q C 2.290 178.282 176.000 -0.013 0.000 0.980 253 Q CA 1.251 57.073 55.803 0.031 0.000 0.840 253 Q CB -0.496 28.255 28.738 0.021 0.000 0.898 253 Q HN 0.678 nan 8.270 nan 0.000 0.424 254 G N 0.745 109.553 108.800 0.013 0.000 2.422 254 G HA2 -0.288 3.673 3.960 0.002 0.000 0.218 254 G HA3 -0.288 3.673 3.960 0.002 0.000 0.218 254 G C 1.369 176.220 174.900 -0.081 0.000 1.146 254 G CA 0.977 46.036 45.100 -0.068 0.000 0.769 254 G HN 0.177 nan 8.290 nan 0.000 0.547 255 M N 0.521 120.056 119.600 -0.108 0.000 2.175 255 M HA 0.144 4.625 4.480 0.002 0.000 0.264 255 M C 2.331 178.575 176.300 -0.093 0.000 1.063 255 M CA 1.317 56.520 55.300 -0.162 0.000 1.119 255 M CB -0.257 32.226 32.600 -0.196 0.000 1.377 255 M HN 0.125 nan 8.290 nan 0.000 0.415 256 K N -0.460 119.910 120.400 -0.051 0.000 2.097 256 K HA -0.076 4.245 4.320 0.002 0.000 0.205 256 K C 1.913 178.477 176.600 -0.059 0.000 1.050 256 K CA 1.479 57.744 56.287 -0.037 0.000 0.938 256 K CB -0.297 32.194 32.500 -0.014 0.000 0.718 256 K HN 0.381 nan 8.250 nan 0.000 0.442 257 I N 1.101 121.625 120.570 -0.077 0.000 2.179 257 I HA -0.294 3.877 4.170 0.002 0.000 0.242 257 I C 2.164 178.211 176.117 -0.116 0.000 1.088 257 I CA 1.255 62.505 61.300 -0.083 0.000 1.357 257 I CB -0.244 37.698 38.000 -0.097 0.000 1.051 257 I HN 0.109 nan 8.210 nan 0.000 0.409 258 L N 0.437 121.535 121.223 -0.209 0.000 2.056 258 L HA -0.167 4.174 4.340 0.002 0.000 0.207 258 L C 2.860 179.604 176.870 -0.210 0.000 1.078 258 L CA 1.236 55.840 54.840 -0.393 0.000 0.749 258 L CB -0.763 40.972 42.059 -0.540 0.000 0.901 258 L HN 0.226 nan 8.230 nan 0.000 0.433 259 A N 0.211 122.955 122.820 -0.127 0.000 1.902 259 A HA -0.185 4.136 4.320 0.002 0.000 0.217 259 A C 2.557 180.092 177.584 -0.082 0.000 1.181 259 A CA 1.804 53.798 52.037 -0.071 0.000 0.623 259 A CB -0.735 18.239 19.000 -0.043 0.000 0.818 259 A HN 0.395 nan 8.150 nan 0.000 0.443 260 A N -0.161 122.620 122.820 -0.066 0.000 1.877 260 A HA 0.130 4.451 4.320 0.002 0.000 0.216 260 A C 2.517 180.083 177.584 -0.030 0.000 1.186 260 A CA 2.256 54.257 52.037 -0.059 0.000 0.620 260 A CB -1.040 17.937 19.000 -0.037 0.000 0.822 260 A HN 1.084 nan 8.150 nan 0.000 0.443 261 A N -0.340 122.507 122.820 0.045 0.000 1.930 261 A HA 0.227 4.548 4.320 0.002 0.000 0.217 261 A C 2.447 180.127 177.584 0.160 0.000 1.175 261 A CA 1.866 53.988 52.037 0.142 0.000 0.627 261 A CB -0.910 18.301 19.000 0.351 0.000 0.815 261 A HN 1.079 nan 8.150 nan 0.000 0.443 262 A N -0.388 122.560 122.820 0.213 0.000 2.067 262 A HA 0.256 4.577 4.320 0.002 0.000 0.219 262 A C 2.314 179.883 177.584 -0.025 0.000 1.158 262 A CA 1.690 53.826 52.037 0.165 0.000 0.661 262 A CB -0.648 18.469 19.000 0.196 0.000 0.801 262 A HN 0.951 nan 8.150 nan 0.000 0.452 263 A N -0.280 122.423 122.820 -0.194 0.000 2.016 263 A HA -0.020 4.301 4.320 0.002 0.000 0.217 263 A C 1.507 179.013 177.584 -0.131 0.000 1.162 263 A CA 1.153 52.937 52.037 -0.422 0.000 0.662 263 A CB -0.173 18.445 19.000 -0.636 0.000 0.812 263 A HN 0.515 nan 8.150 nan 0.000 0.450 264 N N 0.087 118.741 118.700 -0.077 0.000 2.204 264 N HA 0.125 4.866 4.740 0.002 0.000 0.219 264 N C -0.711 174.769 175.510 -0.050 0.000 1.151 264 N CA 0.027 53.049 53.050 -0.047 0.000 0.867 264 N CB 0.436 38.893 38.487 -0.049 0.000 1.043 264 N HN 0.428 nan 8.380 nan 0.000 0.516 265 N N -0.229 118.441 118.700 -0.049 0.000 2.774 265 N HA 0.254 4.995 4.740 0.002 0.000 0.264 265 N C -1.015 174.450 175.510 -0.075 0.000 1.415 265 N CA -0.256 52.748 53.050 -0.076 0.000 0.815 265 N CB 1.572 39.993 38.487 -0.109 0.000 1.514 265 N HN -0.261 nan 8.380 nan 0.000 0.523 266 T N 0.912 115.413 114.554 -0.088 0.000 2.811 266 T HA 0.257 4.609 4.350 0.002 0.000 0.309 266 T C 0.235 174.866 174.700 -0.115 0.000 1.005 266 T CA -0.406 61.646 62.100 -0.081 0.000 0.955 266 T CB 0.172 69.009 68.868 -0.052 0.000 0.970 266 T HN 0.126 nan 8.240 nan 0.000 0.496 267 V N 5.189 125.016 119.914 -0.146 0.000 2.439 267 V HA 0.061 4.182 4.120 0.002 0.000 0.271 267 V C 1.525 177.556 176.094 -0.105 0.000 1.040 267 V CA -0.019 62.153 62.300 -0.213 0.000 1.002 267 V CB 0.702 32.412 31.823 -0.188 0.000 1.000 267 V HN 0.849 nan 8.190 nan 0.000 0.477 268 V N 2.121 122.007 119.914 -0.047 0.000 3.590 268 V HA 0.720 4.841 4.120 0.002 0.000 0.265 268 V C 0.763 177.017 176.094 0.267 0.000 1.239 268 V CA 0.871 63.260 62.300 0.149 0.000 1.117 268 V CB -0.157 31.843 31.823 0.296 0.000 0.818 268 V HN 1.010 nan 8.190 nan 0.000 0.451 269 G N -0.426 108.391 108.800 0.028 0.000 2.338 269 G HA2 0.532 4.493 3.960 0.002 0.000 0.295 269 G HA3 0.532 4.493 3.960 0.002 0.000 0.295 269 G C -2.147 172.508 174.900 -0.409 0.000 1.461 269 G CA -0.137 44.935 45.100 -0.046 0.000 0.817 269 G HN 0.645 nan 8.290 nan 0.000 0.556 270 L N 0.462 121.454 121.223 -0.384 0.000 2.505 270 L HA 0.732 5.073 4.340 0.002 0.000 0.259 270 L C -1.825 174.949 176.870 -0.159 0.000 0.952 270 L CA -0.835 53.819 54.840 -0.311 0.000 0.840 270 L CB 2.448 44.513 42.059 0.010 0.000 1.358 270 L HN 0.903 nan 8.230 nan 0.000 0.409 271 D N 4.048 124.421 120.400 -0.045 0.000 2.457 271 D HA 0.453 5.094 4.640 0.002 0.000 0.240 271 D C -1.481 174.885 176.300 0.109 0.000 1.041 271 D CA -0.526 53.575 54.000 0.169 0.000 0.861 271 D CB 2.282 43.303 40.800 0.369 0.000 1.394 271 D HN 0.435 nan 8.370 nan 0.000 0.473 272 L N 2.609 123.888 121.223 0.093 0.000 2.377 272 L HA 0.588 4.929 4.340 0.002 0.000 0.270 272 L C -0.976 175.928 176.870 0.056 0.000 0.991 272 L CA -0.726 54.154 54.840 0.066 0.000 0.851 272 L CB 0.706 42.797 42.059 0.053 0.000 1.218 272 L HN 0.646 nan 8.230 nan 0.000 0.420 273 V N 2.151 122.069 119.914 0.008 0.000 3.113 273 V HA 0.717 4.838 4.120 0.002 0.000 0.316 273 V C 0.302 176.400 176.094 0.007 0.000 1.125 273 V CA -0.557 61.733 62.300 -0.017 0.000 1.026 273 V CB 1.961 33.699 31.823 -0.140 0.000 1.080 273 V HN 0.754 nan 8.190 nan 0.000 0.444 274 E N -0.554 119.672 120.200 0.045 0.000 3.496 274 E HA -0.196 4.155 4.350 0.002 0.000 0.300 274 E C -0.092 176.562 176.600 0.090 0.000 0.877 274 E CA 1.025 57.474 56.400 0.082 0.000 1.050 274 E CB -1.030 28.735 29.700 0.107 0.000 1.532 274 E HN 0.771 nan 8.360 nan 0.000 0.447 275 L N 0.636 121.910 121.223 0.085 0.000 2.410 275 L HA 0.322 4.663 4.340 0.002 0.000 0.273 275 L C 0.155 177.078 176.870 0.088 0.000 1.152 275 L CA 0.503 55.397 54.840 0.090 0.000 0.855 275 L CB 0.543 42.656 42.059 0.089 0.000 1.129 275 L HN 0.116 nan 8.230 nan 0.000 0.463 276 A N 6.898 129.769 122.820 0.085 0.000 2.586 276 A HA 0.513 4.834 4.320 0.002 0.000 0.320 276 A C -2.052 175.587 177.584 0.092 0.000 1.281 276 A CA -1.276 50.814 52.037 0.088 0.000 0.775 276 A CB 0.745 19.780 19.000 0.059 0.000 1.122 276 A HN 0.623 nan 8.150 nan 0.000 0.470 277 P HA -0.195 nan 4.420 nan 0.000 0.216 277 P C 1.369 178.706 177.300 0.060 0.000 1.150 277 P CA 1.533 64.685 63.100 0.087 0.000 0.837 277 P CB 0.083 31.846 31.700 0.104 0.000 0.786 278 N N 0.060 118.812 118.700 0.087 0.000 2.443 278 N HA -0.123 4.618 4.740 0.002 0.000 0.184 278 N C 1.221 176.747 175.510 0.027 0.000 1.037 278 N CA 1.059 54.137 53.050 0.047 0.000 0.896 278 N CB -1.101 37.445 38.487 0.097 0.000 0.959 278 N HN 0.263 nan 8.380 nan 0.000 0.442 279 L N -0.532 120.710 121.223 0.032 0.000 2.628 279 L HA 0.218 4.559 4.340 0.002 0.000 0.229 279 L C -0.138 176.743 176.870 0.018 0.000 1.137 279 L CA 0.018 54.866 54.840 0.014 0.000 0.909 279 L CB -0.002 42.061 42.059 0.006 0.000 1.137 279 L HN -0.032 nan 8.230 nan 0.000 0.470 280 D N 0.408 120.821 120.400 0.021 0.000 2.330 280 D HA 0.175 4.816 4.640 0.002 0.000 0.249 280 D C -1.786 174.520 176.300 0.010 0.000 1.306 280 D CA -1.603 52.408 54.000 0.019 0.000 0.956 280 D CB 1.565 42.381 40.800 0.026 0.000 1.261 280 D HN -0.163 nan 8.370 nan 0.000 0.544 281 P HA -0.070 nan 4.420 nan 0.000 0.234 281 P C 1.091 178.388 177.300 -0.005 0.000 1.167 281 P CA 0.688 63.786 63.100 -0.005 0.000 0.763 281 P CB 0.040 31.736 31.700 -0.007 0.000 0.835 282 T N -4.800 109.754 114.554 -0.000 0.000 3.067 282 T HA 0.200 4.551 4.350 0.002 0.000 0.261 282 T C 1.727 176.425 174.700 -0.003 0.000 1.110 282 T CA 0.898 62.996 62.100 -0.003 0.000 1.113 282 T CB -1.084 67.784 68.868 -0.001 0.000 0.917 282 T HN 0.209 nan 8.240 nan 0.000 0.499 283 G N 2.613 111.414 108.800 0.002 0.000 2.189 283 G HA2 -0.429 3.532 3.960 0.002 0.000 0.267 283 G HA3 -0.429 3.532 3.960 0.002 0.000 0.267 283 G C 1.060 175.962 174.900 0.004 0.000 0.975 283 G CA 0.777 45.880 45.100 0.005 0.000 0.644 283 G HN 0.840 nan 8.290 nan 0.000 0.537 284 R N 0.219 120.718 120.500 -0.001 0.000 2.148 284 R HA 0.162 4.504 4.340 0.002 0.000 0.227 284 R C 2.303 178.600 176.300 -0.006 0.000 1.103 284 R CA 1.809 57.903 56.100 -0.010 0.000 0.983 284 R CB -0.540 29.751 30.300 -0.016 0.000 0.874 284 R HN 0.291 nan 8.270 nan 0.000 0.451 285 S N 1.777 117.482 115.700 0.009 0.000 2.348 285 S HA -0.163 4.308 4.470 0.002 0.000 0.221 285 S C 1.794 176.407 174.600 0.021 0.000 1.033 285 S CA 1.660 59.870 58.200 0.016 0.000 1.010 285 S CB -0.182 63.039 63.200 0.036 0.000 0.891 285 S HN 0.625 nan 8.310 nan 0.000 0.442 286 E N 1.555 121.775 120.200 0.034 0.000 2.152 286 E HA -0.075 4.276 4.350 0.002 0.000 0.192 286 E C 2.076 178.702 176.600 0.042 0.000 0.983 286 E CA 0.727 57.157 56.400 0.050 0.000 0.818 286 E CB -0.648 29.088 29.700 0.061 0.000 0.758 286 E HN 0.434 nan 8.360 nan 0.000 0.467 287 L N 0.087 121.321 121.223 0.019 0.000 2.017 287 L HA -0.186 4.155 4.340 0.002 0.000 0.208 287 L C 2.628 179.494 176.870 -0.008 0.000 1.073 287 L CA 0.804 55.645 54.840 0.003 0.000 0.745 287 L CB -0.367 41.682 42.059 -0.016 0.000 0.894 287 L HN 0.106 nan 8.230 nan 0.000 0.432 288 L N -1.256 119.954 121.223 -0.022 0.000 2.093 288 L HA -0.164 4.177 4.340 0.002 0.000 0.208 288 L C 2.448 179.356 176.870 0.064 0.000 1.085 288 L CA 1.583 56.410 54.840 -0.023 0.000 0.755 288 L CB -0.560 41.468 42.059 -0.051 0.000 0.904 288 L HN 0.223 nan 8.230 nan 0.000 0.435 289 M N -1.354 118.261 119.600 0.024 0.000 2.254 289 M HA -0.029 4.452 4.480 0.002 0.000 0.265 289 M C 2.393 178.753 176.300 0.099 0.000 1.066 289 M CA 1.453 56.770 55.300 0.028 0.000 1.123 289 M CB -1.372 31.244 32.600 0.027 0.000 1.388 289 M HN 0.277 nan 8.290 nan 0.000 0.425 290 A N -0.012 122.878 122.820 0.118 0.000 1.930 290 A HA -0.162 4.159 4.320 0.002 0.000 0.217 290 A C 2.382 180.049 177.584 0.138 0.000 1.175 290 A CA 1.577 53.723 52.037 0.182 0.000 0.627 290 A CB -0.648 18.434 19.000 0.137 0.000 0.815 290 A HN 0.464 nan 8.150 nan 0.000 0.443 291 R N -0.687 119.861 120.500 0.081 0.000 2.092 291 R HA -0.102 4.239 4.340 0.002 0.000 0.231 291 R C 2.037 178.408 176.300 0.118 0.000 1.119 291 R CA 1.560 57.688 56.100 0.047 0.000 0.970 291 R CB -0.415 29.876 30.300 -0.015 0.000 0.864 291 R HN 0.435 nan 8.270 nan 0.000 0.440 292 L N 0.700 122.032 121.223 0.181 0.000 2.042 292 L HA -0.167 4.174 4.340 0.002 0.000 0.210 292 L C 2.129 179.032 176.870 0.054 0.000 1.076 292 L CA 1.483 56.361 54.840 0.062 0.000 0.749 292 L CB -0.264 41.729 42.059 -0.111 0.000 0.893 292 L HN -0.001 nan 8.230 nan 0.000 0.432 293 V N -0.689 119.300 119.914 0.126 0.000 2.295 293 V HA -0.312 3.809 4.120 0.002 0.000 0.246 293 V C 2.556 178.789 176.094 0.231 0.000 1.049 293 V CA 1.907 64.321 62.300 0.189 0.000 1.024 293 V CB -0.569 31.444 31.823 0.315 0.000 0.648 293 V HN 0.410 nan 8.190 nan 0.000 0.447 294 M N -0.461 119.267 119.600 0.213 0.000 2.159 294 M HA -0.158 4.323 4.480 0.002 0.000 0.263 294 M C 2.167 178.507 176.300 0.067 0.000 1.063 294 M CA 1.620 57.027 55.300 0.179 0.000 1.110 294 M CB -1.232 31.415 32.600 0.079 0.000 1.374 294 M HN 0.500 nan 8.290 nan 0.000 0.411 295 E N -0.358 119.831 120.200 -0.018 0.000 2.106 295 E HA -0.133 4.219 4.350 0.002 0.000 0.192 295 E C 1.670 178.299 176.600 0.049 0.000 0.984 295 E CA 1.447 57.825 56.400 -0.036 0.000 0.806 295 E CB 0.225 29.921 29.700 -0.007 0.000 0.750 295 E HN 0.406 nan 8.360 nan 0.000 0.458 296 T N 1.276 115.863 114.554 0.056 0.000 2.746 296 T HA -0.120 4.231 4.350 0.002 0.000 0.267 296 T C 1.816 176.618 174.700 0.171 0.000 1.039 296 T CA 1.002 63.132 62.100 0.051 0.000 1.142 296 T CB -0.136 68.722 68.868 -0.016 0.000 0.866 296 T HN 0.162 nan 8.240 nan 0.000 0.444 297 L N 0.340 121.713 121.223 0.250 0.000 2.083 297 L HA -0.110 4.231 4.340 0.002 0.000 0.209 297 L C 2.864 179.991 176.870 0.430 0.000 1.083 297 L CA 0.770 55.846 54.840 0.394 0.000 0.752 297 L CB -0.670 41.660 42.059 0.451 0.000 0.899 297 L HN 0.385 nan 8.230 nan 0.000 0.433 298 C N -0.212 119.271 119.300 0.304 0.000 2.413 298 C HA -0.130 4.331 4.460 0.002 0.000 0.276 298 C C 2.766 177.920 174.990 0.274 0.000 1.248 298 C CA 0.595 59.780 59.018 0.277 0.000 1.742 298 C CB -0.644 27.195 27.740 0.165 0.000 2.017 298 C HN 0.504 nan 8.230 nan 0.000 0.481 299 E N 0.458 120.796 120.200 0.231 0.000 2.047 299 E HA -0.125 4.226 4.350 0.002 0.000 0.191 299 E C 2.322 179.105 176.600 0.305 0.000 0.987 299 E CA 0.967 57.517 56.400 0.250 0.000 0.799 299 E CB -0.685 29.100 29.700 0.143 0.000 0.752 299 E HN 0.493 nan 8.360 nan 0.000 0.449 300 V N 0.991 121.057 119.914 0.254 0.000 2.233 300 V HA -0.253 3.868 4.120 0.002 0.000 0.247 300 V C 2.151 178.277 176.094 0.054 0.000 1.050 300 V CA 1.860 64.250 62.300 0.151 0.000 1.010 300 V CB -0.652 31.235 31.823 0.107 0.000 0.637 300 V HN 0.132 nan 8.190 nan 0.000 0.444 301 F N 0.048 120.083 119.950 0.142 0.000 2.546 301 F HA -0.078 4.450 4.527 0.002 0.000 0.298 301 F C 2.016 177.860 175.800 0.073 0.000 1.120 301 F CA 1.212 59.273 58.000 0.102 0.000 1.456 301 F CB -0.397 38.663 39.000 0.099 0.000 1.088 301 F HN 0.202 nan 8.300 nan 0.000 0.572 302 D N -1.443 119.079 120.400 0.203 0.000 2.249 302 D HA -0.068 4.573 4.640 0.002 0.000 0.205 302 D C 0.998 177.143 176.300 -0.259 0.000 0.962 302 D CA 1.214 55.205 54.000 -0.014 0.000 0.860 302 D CB -0.075 40.699 40.800 -0.044 0.000 0.955 302 D HN 0.301 nan 8.370 nan 0.000 0.505 303 H N -1.411 117.686 119.070 0.045 0.000 2.567 303 H HA 0.327 4.884 4.556 0.002 0.000 0.267 303 H C -0.303 175.012 175.328 -0.022 0.000 1.148 303 H CA -0.391 55.666 56.048 0.016 0.000 1.031 303 H CB 0.432 30.206 29.762 0.020 0.000 1.691 303 H HN -0.179 nan 8.280 nan 0.000 0.588 304 V N 1.821 121.747 119.914 0.020 0.000 2.715 304 V HA 0.032 4.153 4.120 0.002 0.000 0.299 304 V C 0.256 176.338 176.094 -0.021 0.000 1.054 304 V CA -0.217 62.050 62.300 -0.057 0.000 1.077 304 V CB 0.649 32.364 31.823 -0.180 0.000 0.972 304 V HN 0.187 nan 8.190 nan 0.000 0.484 305 L N 0.000 121.209 121.223 -0.024 0.000 2.949 305 L HA 0.000 4.341 4.340 0.002 0.000 0.249 305 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 305 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502