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 2zx9_1_A DATA FIRST_RESID 7 DATA SEQUENCE RYKPDWESLR EHTVPKWFDK AKFGIFIHWG IYSVPGWATP TGELGKVPMD DATA SEQUENCE AWFFQNPYAE WYENSLRIKE SPTWEYHVKT YGENFEYEKF ADLFTAEKWD DATA SEQUENCE PQEWADLFKK AGAKYVIPTT KHHDGFCLWG TKYTDFNSVK RGPKRDLVGD DATA SEQUENCE LAKAVREAGL RFGVYYSGGL DWRFTTEPIR YPEDLSYIRP NTYEYADYAY DATA SEQUENCE KQVMELVDLY LPDVLWNDMG WPEKGKEDLK YLFAYYYNKH PEGSVNDRWG DATA SEQUENCE VPHWDFKTAE YHVNYPGDLP GYKWEFTRGI GLSFGYNRNE GPEHMLSVEQ DATA SEQUENCE LVYTLVDVVS KGGNLLLNVG PKGDGTIPDL QKERLLGLGE WLRKYGDAIY DATA SEQUENCE GTSVWERCCA KTEDGTEIRF TRKCNRIFVI FLGIPTGEKI VIEDLNLSAG DATA SEQUENCE TVRHFLTGER LSFKNVGKNL EITVPKKLLE TDSITLVLEA VE 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.126 176.300 -0.290 0.000 0.893 7 R CA 0.000 55.968 56.100 -0.219 0.000 0.921 7 R CB 0.000 30.235 30.300 -0.108 0.000 0.687 8 Y N 1.595 121.896 120.300 0.002 0.000 2.335 8 Y HA 0.487 5.040 4.550 0.005 0.000 0.323 8 Y C 1.103 176.989 175.900 -0.023 0.000 1.224 8 Y CA -0.107 57.989 58.100 -0.007 0.000 1.241 8 Y CB 1.323 39.804 38.460 0.036 0.000 1.235 8 Y HN 0.131 nan 8.280 nan 0.000 0.492 9 K N 3.039 123.498 120.400 0.098 0.000 2.185 9 K HA 0.364 4.688 4.320 0.005 0.000 0.240 9 K C -2.559 173.999 176.600 -0.071 0.000 0.983 9 K CA -2.045 54.247 56.287 0.008 0.000 0.873 9 K CB 1.130 33.615 32.500 -0.025 0.000 1.118 9 K HN 0.301 nan 8.250 nan 0.000 0.441 10 P HA 0.060 nan 4.420 nan 0.000 0.225 10 P C -1.707 175.258 177.300 -0.559 0.000 1.813 10 P CA 0.029 62.899 63.100 -0.383 0.000 1.013 10 P CB -0.689 30.773 31.700 -0.396 0.000 1.961 11 D N -1.674 118.425 120.400 -0.502 0.000 2.803 11 D HA 0.134 4.777 4.640 0.005 0.000 0.218 11 D C 0.408 176.433 176.300 -0.459 0.000 1.245 11 D CA -0.848 52.792 54.000 -0.600 0.000 0.821 11 D CB 0.121 40.725 40.800 -0.327 0.000 1.626 11 D HN -0.086 nan 8.370 nan 0.000 0.487 12 W N 1.135 122.368 121.300 -0.112 0.000 2.305 12 W HA -0.182 4.481 4.660 0.005 0.000 0.308 12 W C 2.201 178.676 176.519 -0.074 0.000 1.226 12 W CA 1.286 58.578 57.345 -0.088 0.000 1.253 12 W CB -0.253 29.177 29.460 -0.050 0.000 1.146 12 W HN 0.705 nan 8.180 nan 0.000 0.507 13 E N 0.654 120.931 120.200 0.127 0.000 2.058 13 E HA -0.279 4.074 4.350 0.005 0.000 0.194 13 E C 2.340 178.961 176.600 0.034 0.000 0.997 13 E CA 2.246 58.689 56.400 0.071 0.000 0.801 13 E CB -0.481 29.243 29.700 0.041 0.000 0.746 13 E HN 0.094 nan 8.360 nan 0.000 0.450 14 S N -0.467 115.234 115.700 0.002 0.000 2.371 14 S HA -0.052 4.421 4.470 0.005 0.000 0.224 14 S C 1.996 176.629 174.600 0.055 0.000 1.029 14 S CA 0.848 59.062 58.200 0.022 0.000 0.978 14 S CB -0.321 62.881 63.200 0.003 0.000 0.833 14 S HN 0.392 nan 8.310 nan 0.000 0.466 15 L N 1.422 122.623 121.223 -0.037 0.000 2.265 15 L HA -0.004 4.340 4.340 0.005 0.000 0.215 15 L C 2.753 179.441 176.870 -0.303 0.000 1.117 15 L CA 1.339 56.058 54.840 -0.202 0.000 0.782 15 L CB -0.484 41.398 42.059 -0.294 0.000 0.914 15 L HN 0.412 nan 8.230 nan 0.000 0.441 16 R N 0.775 121.225 120.500 -0.082 0.000 2.193 16 R HA -0.189 4.154 4.340 0.005 0.000 0.229 16 R C 1.823 178.131 176.300 0.013 0.000 1.110 16 R CA 1.274 57.380 56.100 0.009 0.000 0.988 16 R CB -0.126 30.193 30.300 0.032 0.000 0.871 16 R HN 0.416 nan 8.270 nan 0.000 0.458 17 E N -0.127 120.103 120.200 0.049 0.000 2.160 17 E HA -0.194 4.159 4.350 0.005 0.000 0.195 17 E C 0.202 176.864 176.600 0.102 0.000 0.991 17 E CA 0.581 57.038 56.400 0.094 0.000 0.810 17 E CB -0.193 29.605 29.700 0.163 0.000 0.742 17 E HN 0.400 nan 8.360 nan 0.000 0.466 18 H N 1.378 120.384 119.070 -0.108 0.000 2.819 18 H HA 0.074 4.634 4.556 0.006 0.000 0.303 18 H C -0.482 174.695 175.328 -0.253 0.000 1.058 18 H CA 0.513 56.347 56.048 -0.357 0.000 1.471 18 H CB 0.390 29.422 29.762 -1.218 0.000 1.480 18 H HN -0.033 nan 8.280 nan 0.000 0.517 19 T N 1.210 115.486 114.554 -0.464 0.000 2.926 19 T HA 0.175 4.528 4.350 0.005 0.000 0.289 19 T C 0.161 174.625 174.700 -0.392 0.000 1.054 19 T CA -0.979 60.947 62.100 -0.291 0.000 1.015 19 T CB 1.574 70.338 68.868 -0.173 0.000 1.167 19 T HN 0.399 nan 8.240 nan 0.000 0.526 20 V N 3.241 123.046 119.914 -0.181 0.000 2.621 20 V HA 0.113 4.236 4.120 0.005 0.000 0.300 20 V C -2.125 173.824 176.094 -0.243 0.000 1.031 20 V CA -0.891 61.312 62.300 -0.162 0.000 1.210 20 V CB -0.433 31.384 31.823 -0.009 0.000 0.864 20 V HN 0.754 nan 8.190 nan 0.000 0.477 21 P HA 0.041 nan 4.420 nan 0.000 0.266 21 P C 0.460 177.610 177.300 -0.250 0.000 1.193 21 P CA 0.048 62.973 63.100 -0.291 0.000 0.770 21 P CB 0.403 31.908 31.700 -0.325 0.000 0.836 22 K N 3.148 123.497 120.400 -0.084 0.000 2.147 22 K HA -0.120 4.203 4.320 0.005 0.000 0.205 22 K C 1.674 178.308 176.600 0.056 0.000 1.049 22 K CA 1.222 57.507 56.287 -0.003 0.000 0.936 22 K CB -0.345 32.185 32.500 0.051 0.000 0.722 22 K HN 0.673 nan 8.250 nan 0.000 0.446 23 W N 0.088 121.437 121.300 0.081 0.000 2.374 23 W HA -0.197 4.466 4.660 0.005 0.000 0.288 23 W C 1.369 177.943 176.519 0.092 0.000 1.218 23 W CA 0.114 57.510 57.345 0.084 0.000 1.245 23 W CB -0.841 28.671 29.460 0.086 0.000 1.126 23 W HN 0.022 nan 8.180 nan 0.000 0.545 24 F N 2.910 122.221 119.950 -1.064 0.000 2.128 24 F HA -0.156 4.375 4.527 0.005 0.000 0.295 24 F C 2.333 177.868 175.800 -0.442 0.000 1.100 24 F CA 2.481 59.763 58.000 -1.196 0.000 1.260 24 F CB -0.794 37.309 39.000 -1.495 0.000 1.009 24 F HN -0.180 nan 8.300 nan 0.000 0.476 25 D N -0.052 120.285 120.400 -0.106 0.000 2.221 25 D HA -0.180 4.463 4.640 0.005 0.000 0.204 25 D C 1.913 178.184 176.300 -0.047 0.000 0.982 25 D CA 1.453 55.421 54.000 -0.053 0.000 0.857 25 D CB -0.072 40.739 40.800 0.019 0.000 0.934 25 D HN 0.298 nan 8.370 nan 0.000 0.475 26 K N -0.367 120.042 120.400 0.014 0.000 2.242 26 K HA 0.265 4.588 4.320 0.005 0.000 0.200 26 K C 0.897 177.594 176.600 0.161 0.000 1.050 26 K CA 0.329 56.676 56.287 0.099 0.000 0.981 26 K CB 0.272 32.858 32.500 0.142 0.000 0.795 26 K HN 0.067 nan 8.250 nan 0.000 0.477 27 A N 1.490 124.409 122.820 0.166 0.000 2.406 27 A HA 0.101 4.424 4.320 0.005 0.000 0.243 27 A C 0.546 178.235 177.584 0.176 0.000 1.082 27 A CA 0.278 52.485 52.037 0.282 0.000 0.786 27 A CB 0.373 19.609 19.000 0.393 0.000 1.029 27 A HN 0.074 nan 8.150 nan 0.000 0.495 28 K N -0.327 120.232 120.400 0.265 0.000 2.554 28 K HA 0.206 4.529 4.320 0.005 0.000 0.211 28 K C -1.037 175.641 176.600 0.131 0.000 1.226 28 K CA 0.352 56.683 56.287 0.072 0.000 1.025 28 K CB 0.701 33.199 32.500 -0.003 0.000 1.021 28 K HN 0.659 nan 8.250 nan 0.000 0.600 29 F N 0.150 120.099 119.950 -0.001 0.000 2.588 29 F HA 0.568 5.098 4.527 0.006 0.000 0.314 29 F C -0.899 174.673 175.800 -0.380 0.000 1.134 29 F CA -0.811 57.107 58.000 -0.137 0.000 0.961 29 F CB 1.984 40.968 39.000 -0.026 0.000 1.239 29 F HN -0.041 nan 8.300 nan 0.000 0.448 30 G N 5.481 113.646 108.800 -1.058 0.000 2.605 30 G HA2 0.633 4.596 3.960 0.005 0.000 0.296 30 G HA3 0.633 4.596 3.960 0.005 0.000 0.296 30 G C -2.033 172.203 174.900 -1.108 0.000 1.304 30 G CA -0.797 43.303 45.100 -1.667 0.000 0.941 30 G HN 0.458 nan 8.290 nan 0.000 0.475 31 I N 1.085 121.119 120.570 -0.894 0.000 2.378 31 I HA 0.385 4.558 4.170 0.005 0.000 0.291 31 I C -0.897 174.982 176.117 -0.396 0.000 0.992 31 I CA -1.004 59.903 61.300 -0.654 0.000 1.154 31 I CB 1.359 38.769 38.000 -0.982 0.000 1.315 31 I HN 0.212 nan 8.210 nan 0.000 0.448 32 F N 7.151 126.885 119.950 -0.360 0.000 2.385 32 F HA 0.525 5.055 4.527 0.005 0.000 0.336 32 F C 0.134 175.834 175.800 -0.166 0.000 1.100 32 F CA -1.385 56.481 58.000 -0.224 0.000 1.116 32 F CB 1.049 39.980 39.000 -0.115 0.000 1.166 32 F HN 0.197 nan 8.300 nan 0.000 0.511 33 I N 5.363 125.990 120.570 0.094 0.000 2.476 33 I HA 0.120 4.293 4.170 0.005 0.000 0.281 33 I C -1.196 174.908 176.117 -0.022 0.000 1.040 33 I CA -0.584 60.722 61.300 0.010 0.000 1.094 33 I CB 1.166 39.206 38.000 0.067 0.000 1.219 33 I HN 0.397 nan 8.210 nan 0.000 0.450 34 H N 5.051 124.046 119.070 -0.125 0.000 2.818 34 H HA 0.258 4.818 4.556 0.006 0.000 0.269 34 H C -1.277 174.217 175.328 0.276 0.000 1.277 34 H CA -0.125 55.878 56.048 -0.075 0.000 1.290 34 H CB 0.342 29.956 29.762 -0.247 0.000 1.479 34 H HN 0.499 nan 8.280 nan 0.000 0.507 35 W N 3.501 124.866 121.300 0.109 0.000 2.781 35 W HA 0.604 5.269 4.660 0.009 0.000 0.333 35 W C -0.451 175.917 176.519 -0.253 0.000 1.047 35 W CA -0.766 56.595 57.345 0.026 0.000 1.236 35 W CB 1.433 30.997 29.460 0.174 0.000 1.394 35 W HN 0.601 nan 8.180 nan 0.000 0.466 36 G N 3.763 111.930 108.800 -1.055 0.000 2.650 36 G HA2 0.246 4.209 3.960 0.005 0.000 0.310 36 G HA3 0.246 4.209 3.960 0.005 0.000 0.310 36 G C 0.103 173.686 174.900 -2.196 0.000 1.270 36 G CA -0.185 43.948 45.100 -1.611 0.000 0.810 36 G HN 0.863 nan 8.290 nan 0.000 0.493 37 I N -1.137 118.380 120.570 -1.755 0.000 3.111 37 I HA 0.105 4.278 4.170 0.005 0.000 0.272 37 I C 1.944 177.503 176.117 -0.930 0.000 1.268 37 I CA 0.826 61.270 61.300 -1.426 0.000 1.467 37 I CB -0.335 37.013 38.000 -1.087 0.000 1.087 37 I HN 0.495 nan 8.210 nan 0.000 0.467 38 Y N 0.355 120.402 120.300 -0.421 0.000 2.516 38 Y HA 0.215 4.769 4.550 0.005 0.000 0.291 38 Y C 2.376 178.113 175.900 -0.271 0.000 1.131 38 Y CA 0.340 58.294 58.100 -0.244 0.000 1.281 38 Y CB -1.363 37.139 38.460 0.070 0.000 1.013 38 Y HN 0.035 nan 8.280 nan 0.000 0.554 39 S N 0.469 115.934 115.700 -0.392 0.000 2.399 39 S HA -0.152 4.321 4.470 0.005 0.000 0.231 39 S C 2.135 176.726 174.600 -0.015 0.000 1.022 39 S CA 1.280 59.467 58.200 -0.023 0.000 0.983 39 S CB -0.624 62.575 63.200 -0.003 0.000 0.803 39 S HN 0.375 nan 8.310 nan 0.000 0.480 40 V N 3.137 122.878 119.914 -0.289 0.000 2.233 40 V HA -0.140 3.983 4.120 0.005 0.000 0.247 40 V C -0.279 175.675 176.094 -0.233 0.000 1.050 40 V CA 1.921 64.079 62.300 -0.238 0.000 1.010 40 V CB -1.659 29.938 31.823 -0.376 0.000 0.637 40 V HN 0.416 nan 8.190 nan 0.000 0.444 41 P HA -0.027 nan 4.420 nan 0.000 0.219 41 P C 1.137 178.494 177.300 0.094 0.000 1.150 41 P CA 1.533 64.483 63.100 -0.250 0.000 0.814 41 P CB -0.298 30.930 31.700 -0.787 0.000 0.787 42 G N 0.467 109.302 108.800 0.059 0.000 2.357 42 G HA2 -0.203 3.760 3.960 0.005 0.000 0.282 42 G HA3 -0.203 3.760 3.960 0.005 0.000 0.282 42 G C -0.732 174.199 174.900 0.051 0.000 0.910 42 G CA 0.276 45.453 45.100 0.128 0.000 1.267 42 G HN 0.457 nan 8.290 nan 0.000 0.476 43 W N 0.438 121.708 121.300 -0.049 0.000 3.256 43 W HA 0.673 5.336 4.660 0.005 0.000 0.324 43 W C -0.431 176.049 176.519 -0.064 0.000 1.196 43 W CA -0.038 57.220 57.345 -0.145 0.000 1.206 43 W CB 1.575 30.872 29.460 -0.271 0.000 1.385 43 W HN 0.976 nan 8.180 nan 0.000 0.522 44 A N 1.859 124.138 122.820 -0.903 0.000 2.597 44 A HA 0.588 4.911 4.320 0.005 0.000 0.292 44 A C -0.642 176.236 177.584 -1.177 0.000 1.057 44 A CA -0.517 51.020 52.037 -0.832 0.000 0.674 44 A CB 0.910 19.723 19.000 -0.312 0.000 1.278 44 A HN 0.758 nan 8.150 nan 0.000 0.416 45 T N 0.874 114.939 114.554 -0.814 0.000 2.727 45 T HA 0.544 4.897 4.350 0.005 0.000 0.295 45 T C -2.266 172.138 174.700 -0.494 0.000 0.915 45 T CA -1.453 60.291 62.100 -0.593 0.000 1.066 45 T CB 0.647 69.315 68.868 -0.333 0.000 0.891 45 T HN 0.364 nan 8.240 nan 0.000 0.516 46 P HA 0.149 nan 4.420 nan 0.000 0.226 46 P C 0.881 178.009 177.300 -0.285 0.000 1.783 46 P CA -0.341 62.484 63.100 -0.457 0.000 0.980 46 P CB -0.286 30.963 31.700 -0.752 0.000 1.967 47 T N -0.540 113.838 114.554 -0.293 0.000 2.737 47 T HA 0.037 4.390 4.350 0.005 0.000 0.269 47 T C 1.148 175.768 174.700 -0.133 0.000 1.040 47 T CA 1.790 63.764 62.100 -0.210 0.000 1.142 47 T CB -0.296 68.407 68.868 -0.275 0.000 0.861 47 T HN 0.563 nan 8.240 nan 0.000 0.456 48 G N -0.146 108.565 108.800 -0.149 0.000 2.362 48 G HA2 0.251 4.214 3.960 0.005 0.000 0.288 48 G HA3 0.251 4.214 3.960 0.005 0.000 0.288 48 G C -2.047 172.809 174.900 -0.075 0.000 1.305 48 G CA -1.054 44.005 45.100 -0.069 0.000 0.910 48 G HN 0.215 nan 8.290 nan 0.000 0.518 49 E N -0.354 119.832 120.200 -0.023 0.000 2.283 49 E HA 0.454 4.807 4.350 0.005 0.000 0.278 49 E C 0.069 176.701 176.600 0.054 0.000 1.027 49 E CA -0.697 55.654 56.400 -0.082 0.000 0.843 49 E CB 2.138 31.943 29.700 0.176 0.000 1.062 49 E HN 0.518 nan 8.360 nan 0.000 0.401 50 L N 2.633 123.822 121.223 -0.057 0.000 2.578 50 L HA 0.100 4.443 4.340 0.005 0.000 0.279 50 L C 1.130 178.053 176.870 0.087 0.000 1.227 50 L CA 1.954 56.690 54.840 -0.174 0.000 0.900 50 L CB -0.065 41.944 42.059 -0.084 0.000 1.144 50 L HN 0.824 nan 8.230 nan 0.000 0.496 51 G N 3.071 111.839 108.800 -0.052 0.000 2.284 51 G HA2 -0.232 3.732 3.960 0.005 0.000 0.216 51 G HA3 -0.232 3.732 3.960 0.005 0.000 0.216 51 G C 1.024 175.870 174.900 -0.090 0.000 1.009 51 G CA 0.212 45.327 45.100 0.025 0.000 0.625 51 G HN 0.534 nan 8.290 nan 0.000 0.501 52 K N 0.090 120.444 120.400 -0.076 0.000 2.360 52 K HA 0.459 4.782 4.320 0.005 0.000 0.196 52 K C 0.572 177.147 176.600 -0.041 0.000 1.049 52 K CA 0.400 56.619 56.287 -0.114 0.000 1.049 52 K CB 1.434 33.858 32.500 -0.127 0.000 0.881 52 K HN 0.368 nan 8.250 nan 0.000 0.542 53 V N 4.993 124.909 119.914 0.004 0.000 2.398 53 V HA 0.211 4.334 4.120 0.005 0.000 0.286 53 V C -2.272 173.843 176.094 0.036 0.000 1.026 53 V CA -2.004 60.334 62.300 0.063 0.000 0.868 53 V CB 1.488 33.451 31.823 0.232 0.000 0.982 53 V HN 0.066 nan 8.190 nan 0.000 0.443 54 P HA 0.065 nan 4.420 nan 0.000 0.263 54 P C 0.644 177.990 177.300 0.077 0.000 1.195 54 P CA -0.207 62.916 63.100 0.038 0.000 0.762 54 P CB 0.656 32.384 31.700 0.046 0.000 0.799 55 M N 1.603 121.229 119.600 0.044 0.000 2.629 55 M HA -0.086 4.397 4.480 0.005 0.000 0.257 55 M C 0.959 177.405 176.300 0.243 0.000 1.071 55 M CA 1.146 56.491 55.300 0.075 0.000 1.077 55 M CB -1.191 31.429 32.600 0.032 0.000 1.423 55 M HN 0.362 nan 8.290 nan 0.000 0.508 56 D N -0.506 120.047 120.400 0.255 0.000 2.323 56 D HA 0.078 4.721 4.640 0.005 0.000 0.209 56 D C 1.611 178.137 176.300 0.377 0.000 0.973 56 D CA 0.906 55.134 54.000 0.379 0.000 0.874 56 D CB 0.450 41.401 40.800 0.252 0.000 0.930 56 D HN 0.379 nan 8.370 nan 0.000 0.521 57 A N 0.411 123.400 122.820 0.281 0.000 2.026 57 A HA 0.014 4.337 4.320 0.005 0.000 0.201 57 A C 1.855 179.591 177.584 0.254 0.000 1.318 57 A CA -0.327 51.876 52.037 0.278 0.000 0.857 57 A CB -0.801 18.273 19.000 0.123 0.000 0.939 57 A HN 0.264 nan 8.150 nan 0.000 0.476 58 W N 0.978 122.210 121.300 -0.113 0.000 2.269 58 W HA -0.360 4.303 4.660 0.005 0.000 0.336 58 W C 1.423 177.647 176.519 -0.491 0.000 1.333 58 W CA 2.594 59.702 57.345 -0.395 0.000 1.299 58 W CB -0.829 28.235 29.460 -0.660 0.000 1.126 58 W HN 0.381 nan 8.180 nan 0.000 0.474 59 F N -0.947 118.921 119.950 -0.137 0.000 2.365 59 F HA -0.124 4.406 4.527 0.005 0.000 0.300 59 F C 2.107 177.614 175.800 -0.488 0.000 1.090 59 F CA 1.222 58.985 58.000 -0.396 0.000 1.408 59 F CB -1.144 37.596 39.000 -0.433 0.000 1.060 59 F HN -0.229 nan 8.300 nan 0.000 0.534 60 F N -0.965 118.954 119.950 -0.052 0.000 2.512 60 F HA 0.025 4.555 4.527 0.006 0.000 0.296 60 F C 1.521 177.260 175.800 -0.102 0.000 1.110 60 F CA 0.598 58.560 58.000 -0.063 0.000 1.446 60 F CB -0.071 38.899 39.000 -0.050 0.000 1.092 60 F HN -0.124 nan 8.300 nan 0.000 0.554 61 Q N 0.226 119.995 119.800 -0.053 0.000 2.158 61 Q HA 0.105 4.448 4.340 0.005 0.000 0.306 61 Q C -0.641 175.089 176.000 -0.450 0.000 0.878 61 Q CA -0.230 55.473 55.803 -0.167 0.000 1.136 61 Q CB -0.040 28.622 28.738 -0.128 0.000 1.253 61 Q HN 0.127 nan 8.270 nan 0.000 0.441 62 N N 3.779 122.139 118.700 -0.567 0.000 2.386 62 N HA -0.045 4.698 4.740 0.005 0.000 0.273 62 N C -1.425 173.639 175.510 -0.744 0.000 1.331 62 N CA -0.407 52.077 53.050 -0.943 0.000 0.891 62 N CB 0.998 39.107 38.487 -0.630 0.000 1.139 62 N HN 0.133 nan 8.380 nan 0.000 0.487 63 P HA -0.071 nan 4.420 nan 0.000 0.229 63 P C -0.276 176.899 177.300 -0.207 0.000 1.160 63 P CA 0.725 63.475 63.100 -0.583 0.000 0.777 63 P CB 0.151 31.478 31.700 -0.621 0.000 0.814 64 Y N 0.902 120.974 120.300 -0.381 0.000 2.539 64 Y HA 0.330 4.883 4.550 0.005 0.000 0.352 64 Y C 1.944 177.856 175.900 0.021 0.000 1.004 64 Y CA -1.514 56.543 58.100 -0.073 0.000 1.278 64 Y CB -0.218 38.284 38.460 0.070 0.000 1.136 64 Y HN -0.024 nan 8.280 nan 0.000 0.528 65 A N 2.828 125.735 122.820 0.145 0.000 2.067 65 A HA -0.152 4.171 4.320 0.005 0.000 0.219 65 A C 1.787 179.476 177.584 0.174 0.000 1.158 65 A CA 1.095 53.231 52.037 0.165 0.000 0.661 65 A CB -0.194 18.854 19.000 0.079 0.000 0.801 65 A HN 0.674 nan 8.150 nan 0.000 0.452 66 E N -1.091 119.067 120.200 -0.071 0.000 2.265 66 E HA -0.197 4.156 4.350 0.005 0.000 0.196 66 E C 0.837 177.419 176.600 -0.030 0.000 0.996 66 E CA 0.828 56.798 56.400 -0.716 0.000 0.832 66 E CB -0.469 28.499 29.700 -1.220 0.000 0.756 66 E HN 0.851 nan 8.360 nan 0.000 0.491 67 W N 0.030 121.425 121.300 0.159 0.000 3.377 67 W HA 0.179 4.844 4.660 0.008 0.000 0.277 67 W C 1.278 177.968 176.519 0.285 0.000 1.311 67 W CA -0.645 56.929 57.345 0.383 0.000 1.703 67 W CB -0.763 28.930 29.460 0.390 0.000 1.095 67 W HN 0.131 nan 8.180 nan 0.000 0.715 68 Y N 1.464 121.961 120.300 0.329 0.000 2.062 68 Y HA -0.416 4.137 4.550 0.005 0.000 0.276 68 Y C 2.550 178.522 175.900 0.121 0.000 1.189 68 Y CA 2.678 60.953 58.100 0.292 0.000 1.130 68 Y CB -0.327 38.375 38.460 0.404 0.000 0.959 68 Y HN 0.084 nan 8.280 nan 0.000 0.499 69 E N -0.223 120.052 120.200 0.124 0.000 2.097 69 E HA -0.330 4.023 4.350 0.005 0.000 0.196 69 E C 2.012 178.381 176.600 -0.384 0.000 1.000 69 E CA 1.634 57.778 56.400 -0.427 0.000 0.804 69 E CB -0.363 28.726 29.700 -1.019 0.000 0.740 69 E HN 0.563 nan 8.360 nan 0.000 0.454 70 N N -0.366 118.010 118.700 -0.540 0.000 2.084 70 N HA -0.126 4.618 4.740 0.005 0.000 0.190 70 N C 1.773 177.131 175.510 -0.253 0.000 1.030 70 N CA 1.853 54.512 53.050 -0.651 0.000 0.849 70 N CB -0.063 37.994 38.487 -0.716 0.000 1.012 70 N HN -0.005 nan 8.380 nan 0.000 0.423 71 S N 0.198 115.853 115.700 -0.075 0.000 2.359 71 S HA -0.142 4.332 4.470 0.005 0.000 0.224 71 S C 1.755 176.317 174.600 -0.064 0.000 1.035 71 S CA 1.025 59.197 58.200 -0.047 0.000 1.018 71 S CB -0.550 62.648 63.200 -0.004 0.000 0.876 71 S HN 0.384 nan 8.310 nan 0.000 0.448 72 L N 2.130 123.278 121.223 -0.124 0.000 2.079 72 L HA -0.028 4.315 4.340 0.005 0.000 0.210 72 L C 2.033 178.943 176.870 0.067 0.000 1.081 72 L CA 1.683 56.507 54.840 -0.027 0.000 0.752 72 L CB -0.508 41.493 42.059 -0.096 0.000 0.896 72 L HN 0.117 nan 8.230 nan 0.000 0.433 73 R N -0.612 119.843 120.500 -0.075 0.000 2.235 73 R HA 0.080 4.424 4.340 0.005 0.000 0.213 73 R C 0.457 176.684 176.300 -0.123 0.000 1.059 73 R CA 0.442 56.482 56.100 -0.100 0.000 0.997 73 R CB -0.319 29.862 30.300 -0.197 0.000 0.884 73 R HN 0.328 nan 8.270 nan 0.000 0.462 74 I N 2.519 123.021 120.570 -0.113 0.000 2.278 74 I HA 0.018 4.191 4.170 0.005 0.000 0.296 74 I C 0.295 176.325 176.117 -0.145 0.000 1.121 74 I CA -0.313 60.920 61.300 -0.112 0.000 1.267 74 I CB 0.529 38.474 38.000 -0.091 0.000 1.447 74 I HN -0.034 nan 8.210 nan 0.000 0.509 75 K N 5.898 126.079 120.400 -0.365 0.000 2.469 75 K HA -0.040 4.283 4.320 0.005 0.000 0.274 75 K C 0.148 176.439 176.600 -0.516 0.000 0.983 75 K CA 0.167 55.912 56.287 -0.903 0.000 0.974 75 K CB 0.319 32.278 32.500 -0.901 0.000 0.913 75 K HN 0.486 nan 8.250 nan 0.000 0.493 76 E N 0.753 120.672 120.200 -0.470 0.000 2.313 76 E HA -0.182 4.171 4.350 0.005 0.000 0.190 76 E C -1.707 174.957 176.600 0.107 0.000 1.406 76 E CA 1.161 57.541 56.400 -0.033 0.000 0.668 76 E CB -1.143 28.491 29.700 -0.110 0.000 1.135 76 E HN 0.638 nan 8.360 nan 0.000 0.375 77 S N -0.512 115.330 115.700 0.238 0.000 2.579 77 S HA 0.712 5.185 4.470 0.005 0.000 0.272 77 S C -2.392 172.364 174.600 0.260 0.000 1.141 77 S CA -1.354 56.981 58.200 0.225 0.000 0.843 77 S CB 2.327 65.645 63.200 0.196 0.000 1.122 77 S HN -0.124 nan 8.310 nan 0.000 0.468 78 P HA -0.055 nan 4.420 nan 0.000 0.215 78 P C 1.369 178.816 177.300 0.246 0.000 1.153 78 P CA 1.694 64.971 63.100 0.295 0.000 0.853 78 P CB -0.242 31.672 31.700 0.356 0.000 0.788 79 T N -2.047 112.662 114.554 0.259 0.000 2.759 79 T HA -0.200 4.153 4.350 0.005 0.000 0.269 79 T C 1.414 176.085 174.700 -0.048 0.000 1.042 79 T CA 1.169 63.274 62.100 0.009 0.000 1.140 79 T CB -0.973 67.865 68.868 -0.051 0.000 0.864 79 T HN 0.197 nan 8.240 nan 0.000 0.455 80 W N 2.119 123.386 121.300 -0.054 0.000 2.355 80 W HA -0.071 4.591 4.660 0.004 0.000 0.309 80 W C 2.237 178.765 176.519 0.014 0.000 1.206 80 W CA 0.935 58.273 57.345 -0.012 0.000 1.284 80 W CB -0.126 29.335 29.460 0.001 0.000 1.145 80 W HN 0.054 nan 8.180 nan 0.000 0.502 81 E N -0.604 119.657 120.200 0.102 0.000 2.038 81 E HA -0.299 4.054 4.350 0.005 0.000 0.195 81 E C 1.911 178.378 176.600 -0.221 0.000 1.000 81 E CA 1.843 58.214 56.400 -0.048 0.000 0.803 81 E CB -1.472 28.286 29.700 0.096 0.000 0.750 81 E HN 0.510 nan 8.360 nan 0.000 0.448 82 Y N 0.687 120.770 120.300 -0.362 0.000 2.207 82 Y HA -0.277 4.276 4.550 0.005 0.000 0.287 82 Y C 2.519 178.191 175.900 -0.380 0.000 1.156 82 Y CA 2.357 60.139 58.100 -0.529 0.000 1.182 82 Y CB -0.395 37.332 38.460 -1.221 0.000 0.979 82 Y HN 0.227 nan 8.280 nan 0.000 0.521 83 H N -0.860 118.004 119.070 -0.343 0.000 2.321 83 H HA -0.145 4.414 4.556 0.005 0.000 0.300 83 H C 2.183 177.323 175.328 -0.314 0.000 1.087 83 H CA 2.488 58.446 56.048 -0.150 0.000 1.319 83 H CB -0.464 29.315 29.762 0.028 0.000 1.379 83 H HN 0.214 nan 8.280 nan 0.000 0.501 84 V N 1.057 120.703 119.914 -0.447 0.000 2.343 84 V HA -0.255 3.868 4.120 0.005 0.000 0.247 84 V C 2.493 178.336 176.094 -0.419 0.000 1.051 84 V CA 2.249 64.260 62.300 -0.480 0.000 1.036 84 V CB -0.555 30.815 31.823 -0.756 0.000 0.654 84 V HN 0.498 nan 8.190 nan 0.000 0.451 85 K N -0.130 120.003 120.400 -0.445 0.000 2.097 85 K HA -0.160 4.163 4.320 0.005 0.000 0.205 85 K C 1.954 178.257 176.600 -0.497 0.000 1.050 85 K CA 1.983 58.035 56.287 -0.392 0.000 0.938 85 K CB -0.211 32.086 32.500 -0.338 0.000 0.718 85 K HN 0.504 nan 8.250 nan 0.000 0.442 86 T N -0.742 113.363 114.554 -0.748 0.000 3.009 86 T HA 0.021 4.374 4.350 0.005 0.000 0.258 86 T C 0.786 174.851 174.700 -1.058 0.000 1.063 86 T CA 0.824 62.333 62.100 -0.985 0.000 1.139 86 T CB -0.053 67.898 68.868 -1.528 0.000 0.890 86 T HN 0.315 nan 8.240 nan 0.000 0.471 87 Y N 0.336 120.252 120.300 -0.640 0.000 2.425 87 Y HA 0.466 5.020 4.550 0.007 0.000 0.261 87 Y C 1.296 176.936 175.900 -0.433 0.000 1.084 87 Y CA -0.123 57.568 58.100 -0.682 0.000 1.248 87 Y CB 1.055 38.734 38.460 -1.301 0.000 1.270 87 Y HN 0.332 nan 8.280 nan 0.000 0.524 88 G N 1.088 109.731 108.800 -0.262 0.000 2.699 88 G HA2 -0.203 3.760 3.960 0.005 0.000 0.686 88 G HA3 -0.203 3.760 3.960 0.005 0.000 0.686 88 G C 0.089 174.972 174.900 -0.029 0.000 1.301 88 G CA -0.247 44.781 45.100 -0.121 0.000 0.816 88 G HN 0.239 nan 8.290 nan 0.000 0.595 89 E N 0.027 120.225 120.200 -0.004 0.000 2.204 89 E HA -0.099 4.254 4.350 0.005 0.000 0.194 89 E C 1.820 178.504 176.600 0.140 0.000 0.989 89 E CA 1.279 57.723 56.400 0.074 0.000 0.824 89 E CB -0.028 29.718 29.700 0.078 0.000 0.756 89 E HN 0.529 nan 8.360 nan 0.000 0.477 90 N N -0.165 118.605 118.700 0.117 0.000 2.362 90 N HA 0.044 4.788 4.740 0.005 0.000 0.204 90 N C -0.679 174.911 175.510 0.133 0.000 1.166 90 N CA -0.122 52.990 53.050 0.103 0.000 0.831 90 N CB 0.170 38.690 38.487 0.055 0.000 1.008 90 N HN 0.007 nan 8.380 nan 0.000 0.472 91 F N 2.856 122.834 119.950 0.046 0.000 2.311 91 F HA 0.137 4.669 4.527 0.009 0.000 0.371 91 F C 0.346 176.186 175.800 0.066 0.000 1.083 91 F CA -1.254 56.753 58.000 0.011 0.000 1.113 91 F CB 0.429 39.395 39.000 -0.057 0.000 1.349 91 F HN 0.033 nan 8.300 nan 0.000 0.470 92 E N 4.743 124.953 120.200 0.017 0.000 2.384 92 E HA -0.148 4.205 4.350 0.005 0.000 0.266 92 E C 0.454 177.050 176.600 -0.007 0.000 1.012 92 E CA -0.299 56.117 56.400 0.027 0.000 0.901 92 E CB 0.678 30.346 29.700 -0.053 0.000 0.967 92 E HN 0.827 nan 8.360 nan 0.000 0.435 93 Y N 3.829 124.139 120.300 0.017 0.000 2.181 93 Y HA -0.286 4.266 4.550 0.004 0.000 0.284 93 Y C 1.503 177.468 175.900 0.107 0.000 1.179 93 Y CA 2.686 60.844 58.100 0.096 0.000 1.179 93 Y CB 0.088 38.676 38.460 0.213 0.000 0.973 93 Y HN 0.597 nan 8.280 nan 0.000 0.519 94 E N 0.296 120.509 120.200 0.023 0.000 2.204 94 E HA -0.196 4.158 4.350 0.005 0.000 0.195 94 E C 1.978 178.536 176.600 -0.071 0.000 0.990 94 E CA 1.306 57.734 56.400 0.047 0.000 0.821 94 E CB -0.261 29.410 29.700 -0.049 0.000 0.750 94 E HN 0.421 nan 8.360 nan 0.000 0.477 95 K N -0.139 120.075 120.400 -0.310 0.000 2.360 95 K HA -0.090 4.233 4.320 0.005 0.000 0.201 95 K C 1.211 177.651 176.600 -0.267 0.000 1.046 95 K CA 0.739 56.738 56.287 -0.480 0.000 0.945 95 K CB -0.161 31.617 32.500 -1.204 0.000 0.750 95 K HN 0.173 nan 8.250 nan 0.000 0.464 96 F N 0.131 119.993 119.950 -0.146 0.000 2.365 96 F HA -0.141 4.390 4.527 0.005 0.000 0.300 96 F C 2.253 177.891 175.800 -0.269 0.000 1.090 96 F CA 0.232 58.109 58.000 -0.204 0.000 1.408 96 F CB -0.065 38.663 39.000 -0.454 0.000 1.060 96 F HN 0.127 nan 8.300 nan 0.000 0.534 97 A N 0.002 122.743 122.820 -0.131 0.000 1.978 97 A HA -0.216 4.107 4.320 0.005 0.000 0.220 97 A C 1.758 179.313 177.584 -0.048 0.000 1.170 97 A CA 2.059 53.952 52.037 -0.240 0.000 0.636 97 A CB -0.543 18.408 19.000 -0.082 0.000 0.810 97 A HN 0.255 nan 8.150 nan 0.000 0.448 98 D N -0.419 119.979 120.400 -0.003 0.000 2.289 98 D HA 0.039 4.682 4.640 0.005 0.000 0.207 98 D C 1.699 178.031 176.300 0.052 0.000 0.966 98 D CA 0.601 54.611 54.000 0.017 0.000 0.868 98 D CB -0.028 40.767 40.800 -0.009 0.000 0.943 98 D HN 0.491 nan 8.370 nan 0.000 0.514 99 L N -0.364 120.924 121.223 0.108 0.000 2.477 99 L HA 0.104 4.447 4.340 0.005 0.000 0.220 99 L C 0.705 177.659 176.870 0.140 0.000 1.106 99 L CA -0.160 54.766 54.840 0.144 0.000 0.851 99 L CB -0.054 42.145 42.059 0.235 0.000 0.994 99 L HN -0.107 nan 8.230 nan 0.000 0.462 100 F N 2.623 122.500 119.950 -0.123 0.000 2.512 100 F HA 0.064 4.593 4.527 0.004 0.000 0.350 100 F C 1.339 177.045 175.800 -0.156 0.000 1.212 100 F CA -0.330 57.541 58.000 -0.215 0.000 1.099 100 F CB 0.168 38.914 39.000 -0.424 0.000 1.238 100 F HN -0.054 nan 8.300 nan 0.000 0.600 101 T N 2.093 116.532 114.554 -0.193 0.000 2.971 101 T HA 0.362 4.716 4.350 0.005 0.000 0.252 101 T C 1.280 175.824 174.700 -0.261 0.000 1.022 101 T CA 0.350 62.317 62.100 -0.222 0.000 0.980 101 T CB -0.184 68.654 68.868 -0.050 0.000 1.044 101 T HN 1.217 nan 8.240 nan 0.000 0.501 102 A N 1.746 124.425 122.820 -0.235 0.000 2.799 102 A HA -0.268 4.055 4.320 0.005 0.000 0.287 102 A C 1.386 179.035 177.584 0.108 0.000 1.484 102 A CA 1.293 53.320 52.037 -0.017 0.000 0.813 102 A CB -2.349 16.533 19.000 -0.196 0.000 1.009 102 A HN 0.667 nan 8.150 nan 0.000 0.545 103 E N -0.115 120.128 120.200 0.072 0.000 2.114 103 E HA -0.220 4.134 4.350 0.005 0.000 0.199 103 E C 0.969 177.630 176.600 0.103 0.000 1.008 103 E CA 1.769 58.214 56.400 0.074 0.000 0.810 103 E CB -0.137 29.598 29.700 0.059 0.000 0.739 103 E HN 0.863 nan 8.360 nan 0.000 0.456 104 K N 0.053 120.534 120.400 0.134 0.000 2.969 104 K HA 0.068 4.392 4.320 0.005 0.000 0.222 104 K C -0.573 176.135 176.600 0.179 0.000 1.172 104 K CA -0.417 55.943 56.287 0.121 0.000 1.192 104 K CB -0.044 32.518 32.500 0.104 0.000 1.111 104 K HN 0.041 nan 8.250 nan 0.000 0.457 105 W N 2.111 123.388 121.300 -0.039 0.000 2.391 105 W HA 0.202 4.866 4.660 0.006 0.000 0.311 105 W C -0.803 175.587 176.519 -0.215 0.000 1.087 105 W CA -0.830 56.429 57.345 -0.144 0.000 1.209 105 W CB 0.906 30.305 29.460 -0.103 0.000 1.273 105 W HN 0.050 nan 8.180 nan 0.000 0.482 106 D N 8.410 128.325 120.400 -0.808 0.000 2.389 106 D HA 0.250 4.893 4.640 0.005 0.000 0.256 106 D C -1.418 174.166 176.300 -1.193 0.000 1.239 106 D CA -2.169 51.326 54.000 -0.841 0.000 0.925 106 D CB 1.979 42.540 40.800 -0.399 0.000 1.145 106 D HN 0.125 nan 8.370 nan 0.000 0.542 107 P HA -0.176 nan 4.420 nan 0.000 0.219 107 P C 1.244 178.228 177.300 -0.527 0.000 1.146 107 P CA 0.786 63.184 63.100 -1.169 0.000 0.808 107 P CB 0.668 31.689 31.700 -1.132 0.000 0.779 108 Q N 0.482 120.018 119.800 -0.441 0.000 2.119 108 Q HA -0.119 4.224 4.340 0.005 0.000 0.201 108 Q C 2.180 178.063 176.000 -0.196 0.000 0.972 108 Q CA 1.359 57.015 55.803 -0.244 0.000 0.847 108 Q CB -0.476 28.144 28.738 -0.198 0.000 0.903 108 Q HN 0.460 nan 8.270 nan 0.000 0.433 109 E N -0.989 119.076 120.200 -0.225 0.000 2.077 109 E HA -0.201 4.152 4.350 0.005 0.000 0.193 109 E C 1.789 178.328 176.600 -0.101 0.000 0.989 109 E CA 0.875 57.194 56.400 -0.135 0.000 0.800 109 E CB -0.177 29.462 29.700 -0.101 0.000 0.746 109 E HN 0.377 nan 8.360 nan 0.000 0.452 110 W N 0.943 122.011 121.300 -0.387 0.000 2.355 110 W HA -0.085 4.578 4.660 0.005 0.000 0.309 110 W C 2.647 178.625 176.519 -0.901 0.000 1.206 110 W CA 1.043 57.991 57.345 -0.662 0.000 1.284 110 W CB -1.125 28.116 29.460 -0.366 0.000 1.145 110 W HN 0.076 nan 8.180 nan 0.000 0.502 111 A N -0.195 122.544 122.820 -0.134 0.000 1.917 111 A HA -0.275 4.048 4.320 0.005 0.000 0.219 111 A C 1.723 179.265 177.584 -0.068 0.000 1.182 111 A CA 2.420 54.460 52.037 0.005 0.000 0.633 111 A CB -1.091 17.940 19.000 0.052 0.000 0.819 111 A HN 0.302 nan 8.150 nan 0.000 0.448 112 D N -1.070 119.261 120.400 -0.115 0.000 2.117 112 D HA -0.110 4.533 4.640 0.005 0.000 0.198 112 D C 1.835 178.078 176.300 -0.095 0.000 0.982 112 D CA 1.203 55.154 54.000 -0.081 0.000 0.828 112 D CB -0.089 40.665 40.800 -0.078 0.000 0.967 112 D HN 0.324 nan 8.370 nan 0.000 0.464 113 L N -0.179 120.917 121.223 -0.211 0.000 2.046 113 L HA -0.094 4.249 4.340 0.005 0.000 0.208 113 L C 1.645 178.468 176.870 -0.079 0.000 1.077 113 L CA 1.641 56.368 54.840 -0.189 0.000 0.747 113 L CB -0.782 41.098 42.059 -0.299 0.000 0.896 113 L HN 0.141 nan 8.230 nan 0.000 0.432 114 F N -0.253 119.712 119.950 0.025 0.000 2.269 114 F HA -0.175 4.354 4.527 0.005 0.000 0.301 114 F C 2.543 178.338 175.800 -0.009 0.000 1.082 114 F CA 1.149 59.138 58.000 -0.019 0.000 1.360 114 F CB -0.410 38.565 39.000 -0.041 0.000 1.041 114 F HN 0.132 nan 8.300 nan 0.000 0.512 115 K N 1.355 121.848 120.400 0.156 0.000 2.044 115 K HA -0.114 4.209 4.320 0.005 0.000 0.204 115 K C 1.943 178.604 176.600 0.101 0.000 1.049 115 K CA 1.018 57.366 56.287 0.102 0.000 0.945 115 K CB -0.038 32.499 32.500 0.061 0.000 0.724 115 K HN 0.081 nan 8.250 nan 0.000 0.440 116 K N 0.218 120.664 120.400 0.078 0.000 2.103 116 K HA -0.103 4.220 4.320 0.005 0.000 0.207 116 K C 1.969 178.654 176.600 0.141 0.000 1.048 116 K CA 1.203 57.540 56.287 0.083 0.000 0.930 116 K CB -0.121 32.409 32.500 0.050 0.000 0.716 116 K HN 0.219 nan 8.250 nan 0.000 0.444 117 A N 0.369 123.298 122.820 0.183 0.000 2.172 117 A HA 0.031 4.354 4.320 0.005 0.000 0.216 117 A C 1.531 179.367 177.584 0.419 0.000 1.154 117 A CA 1.311 53.517 52.037 0.281 0.000 0.701 117 A CB -0.464 18.733 19.000 0.328 0.000 0.789 117 A HN 0.475 nan 8.150 nan 0.000 0.465 118 G N -2.658 106.349 108.800 0.345 0.000 2.159 118 G HA2 0.133 4.096 3.960 0.005 0.000 0.227 118 G HA3 0.133 4.096 3.960 0.005 0.000 0.227 118 G C 0.353 175.543 174.900 0.482 0.000 0.986 118 G CA 0.262 45.635 45.100 0.455 0.000 0.651 118 G HN 1.565 nan 8.290 nan 0.000 0.523 119 A N -0.275 122.606 122.820 0.103 0.000 2.340 119 A HA 0.740 5.063 4.320 0.005 0.000 0.268 119 A C 1.191 178.720 177.584 -0.092 0.000 1.100 119 A CA 0.321 52.130 52.037 -0.380 0.000 0.803 119 A CB 0.581 19.114 19.000 -0.778 0.000 1.043 119 A HN 0.097 nan 8.150 nan 0.000 0.488 120 K N -0.114 120.257 120.400 -0.048 0.000 2.360 120 K HA 0.180 4.503 4.320 0.005 0.000 0.196 120 K C -0.737 176.004 176.600 0.234 0.000 1.049 120 K CA 0.691 57.054 56.287 0.127 0.000 1.049 120 K CB 0.092 32.741 32.500 0.249 0.000 0.881 120 K HN 0.795 nan 8.250 nan 0.000 0.542 121 Y N -3.245 117.037 120.300 -0.030 0.000 2.609 121 Y HA 0.661 5.214 4.550 0.005 0.000 0.336 121 Y C -0.826 175.033 175.900 -0.067 0.000 1.129 121 Y CA -1.544 56.563 58.100 0.012 0.000 1.040 121 Y CB 1.204 39.759 38.460 0.159 0.000 1.310 121 Y HN -0.339 nan 8.280 nan 0.000 0.460 122 V N 3.483 123.477 119.914 0.132 0.000 2.789 122 V HA 0.554 4.677 4.120 0.005 0.000 0.311 122 V C -0.712 175.365 176.094 -0.028 0.000 1.073 122 V CA -0.863 61.402 62.300 -0.058 0.000 0.921 122 V CB 2.064 33.916 31.823 0.049 0.000 1.009 122 V HN 0.745 nan 8.190 nan 0.000 0.426 123 I N 6.057 126.584 120.570 -0.072 0.000 2.517 123 I HA 0.388 4.561 4.170 0.005 0.000 0.280 123 I C -2.732 173.435 176.117 0.082 0.000 1.061 123 I CA -1.533 59.734 61.300 -0.056 0.000 1.091 123 I CB 2.703 40.712 38.000 0.015 0.000 1.205 123 I HN 0.426 nan 8.210 nan 0.000 0.459 124 P HA 0.215 nan 4.420 nan 0.000 0.287 124 P C -0.363 176.997 177.300 0.100 0.000 1.270 124 P CA -0.390 62.792 63.100 0.137 0.000 0.844 124 P CB 1.101 32.994 31.700 0.323 0.000 1.068 125 T N -1.688 112.836 114.554 -0.051 0.000 2.761 125 T HA 0.116 4.469 4.350 0.005 0.000 0.287 125 T C 1.420 176.256 174.700 0.226 0.000 0.931 125 T CA 0.030 62.077 62.100 -0.088 0.000 1.164 125 T CB -0.803 67.843 68.868 -0.371 0.000 0.876 125 T HN 0.539 nan 8.240 nan 0.000 0.534 126 T N -0.262 114.512 114.554 0.366 0.000 3.014 126 T HA 0.115 4.468 4.350 0.005 0.000 0.263 126 T C 0.544 175.583 174.700 0.566 0.000 1.078 126 T CA 0.203 62.562 62.100 0.433 0.000 1.135 126 T CB -0.001 69.040 68.868 0.288 0.000 0.895 126 T HN 0.695 nan 8.240 nan 0.000 0.480 127 K N 0.450 121.127 120.400 0.461 0.000 2.606 127 K HA 0.180 4.503 4.320 0.005 0.000 0.259 127 K C -1.497 175.211 176.600 0.180 0.000 1.001 127 K CA -0.657 55.811 56.287 0.300 0.000 0.881 127 K CB 1.352 33.992 32.500 0.235 0.000 1.288 127 K HN 0.292 nan 8.250 nan 0.000 0.452 128 H N 1.887 121.023 119.070 0.110 0.000 2.645 128 H HA 0.211 4.770 4.556 0.005 0.000 0.308 128 H C 0.806 176.025 175.328 -0.182 0.000 1.495 128 H CA 0.071 56.091 56.048 -0.047 0.000 1.518 128 H CB 0.970 30.668 29.762 -0.107 0.000 1.752 128 H HN 0.684 nan 8.280 nan 0.000 0.797 129 H N 0.173 118.844 119.070 -0.665 0.000 2.489 129 H HA -0.134 4.425 4.556 0.005 0.000 0.295 129 H C 1.201 175.945 175.328 -0.972 0.000 1.082 129 H CA 1.348 56.716 56.048 -1.135 0.000 1.295 129 H CB -0.414 28.072 29.762 -2.127 0.000 1.380 129 H HN 0.553 nan 8.280 nan 0.000 0.548 130 D N -0.739 119.557 120.400 -0.174 0.000 2.363 130 D HA 0.038 4.681 4.640 0.005 0.000 0.226 130 D C 1.775 178.348 176.300 0.454 0.000 1.020 130 D CA 0.750 54.928 54.000 0.296 0.000 0.892 130 D CB -0.438 40.734 40.800 0.620 0.000 0.900 130 D HN 0.398 nan 8.370 nan 0.000 0.531 131 G N -0.158 108.830 108.800 0.313 0.000 2.245 131 G HA2 -0.325 3.638 3.960 0.005 0.000 0.264 131 G HA3 -0.325 3.638 3.960 0.005 0.000 0.264 131 G C 0.040 175.247 174.900 0.511 0.000 0.985 131 G CA 0.184 45.555 45.100 0.450 0.000 0.625 131 G HN 0.448 nan 8.290 nan 0.000 0.536 132 F N 2.624 122.730 119.950 0.260 0.000 2.506 132 F HA 0.530 5.059 4.527 0.004 0.000 0.371 132 F C 0.877 176.651 175.800 -0.043 0.000 1.078 132 F CA -0.699 57.184 58.000 -0.195 0.000 1.195 132 F CB 0.388 39.079 39.000 -0.515 0.000 1.099 132 F HN 0.193 nan 8.300 nan 0.000 0.548 133 C N 7.876 126.758 119.300 -0.697 0.000 2.347 133 C HA 0.290 4.753 4.460 0.005 0.000 0.353 133 C C 1.175 175.850 174.990 -0.525 0.000 1.273 133 C CA -0.987 57.756 59.018 -0.458 0.000 1.861 133 C CB -0.071 27.240 27.740 -0.715 0.000 2.420 133 C HN 0.760 nan 8.230 nan 0.000 0.542 134 L N 2.415 123.664 121.223 0.043 0.000 2.779 134 L HA 0.228 4.571 4.340 0.005 0.000 0.239 134 L C -0.047 176.996 176.870 0.287 0.000 1.245 134 L CA 0.117 55.011 54.840 0.090 0.000 1.064 134 L CB -1.052 41.107 42.059 0.167 0.000 1.350 134 L HN 0.867 nan 8.230 nan 0.000 0.455 135 W N -2.384 118.909 121.300 -0.011 0.000 3.062 135 W HA 0.651 5.318 4.660 0.012 0.000 0.336 135 W C 0.414 176.964 176.519 0.051 0.000 1.224 135 W CA -1.329 56.072 57.345 0.094 0.000 1.159 135 W CB 0.879 30.497 29.460 0.264 0.000 1.454 135 W HN -0.087 nan 8.180 nan 0.000 0.569 136 G N 1.985 110.872 108.800 0.144 0.000 3.180 136 G HA2 0.218 4.181 3.960 0.005 0.000 0.252 136 G HA3 0.218 4.181 3.960 0.005 0.000 0.252 136 G C 0.229 175.016 174.900 -0.189 0.000 0.871 136 G CA 0.224 45.295 45.100 -0.049 0.000 1.979 136 G HN 0.641 nan 8.290 nan 0.000 0.624 137 T N -0.134 114.020 114.554 -0.667 0.000 2.906 137 T HA 0.065 4.419 4.350 0.005 0.000 0.320 137 T C 1.710 176.207 174.700 -0.339 0.000 1.088 137 T CA 0.242 62.003 62.100 -0.565 0.000 1.120 137 T CB 0.463 68.797 68.868 -0.890 0.000 1.000 137 T HN 0.569 nan 8.240 nan 0.000 0.550 138 K N 2.775 122.901 120.400 -0.457 0.000 2.374 138 K HA 0.046 4.369 4.320 0.005 0.000 0.196 138 K C 0.664 176.907 176.600 -0.594 0.000 1.023 138 K CA 0.463 56.432 56.287 -0.530 0.000 1.103 138 K CB 0.124 32.307 32.500 -0.529 0.000 0.848 138 K HN 0.732 nan 8.250 nan 0.000 0.528 139 Y N 1.345 121.681 120.300 0.061 0.000 2.466 139 Y HA 0.151 4.705 4.550 0.006 0.000 0.272 139 Y C 0.586 176.671 175.900 0.308 0.000 1.169 139 Y CA -0.224 57.992 58.100 0.193 0.000 1.285 139 Y CB 1.011 39.596 38.460 0.209 0.000 1.078 139 Y HN 0.005 nan 8.280 nan 0.000 0.523 140 T N -1.163 113.526 114.554 0.225 0.000 2.977 140 T HA 0.108 4.461 4.350 0.005 0.000 0.345 140 T C -0.629 174.113 174.700 0.070 0.000 1.562 140 T CA -0.648 61.572 62.100 0.201 0.000 1.090 140 T CB 1.064 70.134 68.868 0.336 0.000 1.383 140 T HN -0.058 nan 8.240 nan 0.000 0.484 141 D N 1.594 122.049 120.400 0.092 0.000 2.349 141 D HA 0.124 4.767 4.640 0.005 0.000 0.215 141 D C 0.442 176.836 176.300 0.158 0.000 1.016 141 D CA 0.300 54.345 54.000 0.076 0.000 0.870 141 D CB 0.092 40.937 40.800 0.076 0.000 0.917 141 D HN 0.377 nan 8.370 nan 0.000 0.524 142 F N 2.996 122.950 119.950 0.007 0.000 2.659 142 F HA 0.164 4.692 4.527 0.003 0.000 0.360 142 F C 0.031 175.711 175.800 -0.200 0.000 1.218 142 F CA -0.896 57.148 58.000 0.074 0.000 1.317 142 F CB -1.067 38.022 39.000 0.148 0.000 1.697 142 F HN -0.142 nan 8.300 nan 0.000 0.637 143 N N -1.844 116.631 118.700 -0.376 0.000 2.455 143 N HA 0.234 4.977 4.740 0.005 0.000 0.278 143 N C 0.366 175.563 175.510 -0.521 0.000 1.291 143 N CA -0.255 52.318 53.050 -0.795 0.000 0.780 143 N CB 0.867 39.049 38.487 -0.508 0.000 1.520 143 N HN -0.096 nan 8.380 nan 0.000 0.486 144 S N -0.905 114.495 115.700 -0.500 0.000 2.507 144 S HA -0.083 4.390 4.470 0.005 0.000 0.235 144 S C 1.230 175.806 174.600 -0.039 0.000 0.988 144 S CA 0.718 58.883 58.200 -0.059 0.000 0.944 144 S CB -0.560 62.614 63.200 -0.043 0.000 0.762 144 S HN 0.373 nan 8.310 nan 0.000 0.526 145 V N 1.767 121.642 119.914 -0.064 0.000 2.446 145 V HA 0.005 4.128 4.120 0.005 0.000 0.244 145 V C 2.593 178.681 176.094 -0.010 0.000 1.039 145 V CA 1.453 63.740 62.300 -0.022 0.000 1.045 145 V CB -0.388 31.426 31.823 -0.016 0.000 0.681 145 V HN 0.468 nan 8.190 nan 0.000 0.459 146 K N -0.350 120.042 120.400 -0.013 0.000 2.243 146 K HA 0.084 4.407 4.320 0.005 0.000 0.201 146 K C 0.855 177.481 176.600 0.043 0.000 1.051 146 K CA 0.478 56.773 56.287 0.014 0.000 0.970 146 K CB 0.177 32.687 32.500 0.017 0.000 0.755 146 K HN 0.304 nan 8.250 nan 0.000 0.465 147 R N -0.712 119.832 120.500 0.073 0.000 2.960 147 R HA 0.324 4.667 4.340 0.005 0.000 0.249 147 R C 0.955 177.297 176.300 0.070 0.000 1.192 147 R CA 0.000 56.162 56.100 0.103 0.000 1.035 147 R CB 0.200 30.624 30.300 0.206 0.000 1.234 147 R HN 0.190 nan 8.270 nan 0.000 0.493 148 G N 1.625 110.445 108.800 0.035 0.000 2.699 148 G HA2 -0.343 3.620 3.960 0.005 0.000 0.351 148 G HA3 -0.343 3.620 3.960 0.005 0.000 0.351 148 G C -1.408 173.419 174.900 -0.121 0.000 1.191 148 G CA 0.859 45.930 45.100 -0.047 0.000 0.953 148 G HN 0.501 nan 8.290 nan 0.000 0.557 149 P HA 0.066 nan 4.420 nan 0.000 0.220 149 P C 0.482 177.724 177.300 -0.097 0.000 1.148 149 P CA 1.522 64.477 63.100 -0.241 0.000 0.803 149 P CB 0.001 31.454 31.700 -0.413 0.000 0.782 150 K N -0.576 119.789 120.400 -0.057 0.000 3.257 150 K HA -0.204 4.119 4.320 0.005 0.000 0.270 150 K C 0.129 176.728 176.600 -0.003 0.000 0.984 150 K CA 0.827 57.104 56.287 -0.017 0.000 0.739 150 K CB -1.636 30.859 32.500 -0.009 0.000 1.351 150 K HN 0.443 nan 8.250 nan 0.000 0.463 151 R N 0.468 120.966 120.500 -0.005 0.000 2.687 151 R HA 0.143 4.486 4.340 0.005 0.000 0.265 151 R C -1.951 174.384 176.300 0.057 0.000 1.048 151 R CA -0.701 55.424 56.100 0.042 0.000 0.884 151 R CB 1.294 31.631 30.300 0.062 0.000 1.258 151 R HN 0.032 nan 8.270 nan 0.000 0.469 152 D N 4.380 124.855 120.400 0.126 0.000 2.479 152 D HA 0.193 4.836 4.640 0.005 0.000 0.218 152 D C 1.099 177.528 176.300 0.215 0.000 1.131 152 D CA -0.350 53.760 54.000 0.183 0.000 0.916 152 D CB 0.707 41.654 40.800 0.245 0.000 1.022 152 D HN 0.552 nan 8.370 nan 0.000 0.515 153 L N 2.635 123.946 121.223 0.147 0.000 2.017 153 L HA -0.150 4.193 4.340 0.005 0.000 0.208 153 L C 2.362 179.411 176.870 0.298 0.000 1.073 153 L CA 0.579 55.506 54.840 0.146 0.000 0.745 153 L CB -0.544 41.432 42.059 -0.138 0.000 0.894 153 L HN 0.279 nan 8.230 nan 0.000 0.432 154 V N 0.776 120.829 119.914 0.231 0.000 2.255 154 V HA -0.258 3.865 4.120 0.005 0.000 0.247 154 V C 2.699 178.717 176.094 -0.128 0.000 1.051 154 V CA 2.236 64.613 62.300 0.129 0.000 1.018 154 V CB -1.490 30.332 31.823 -0.001 0.000 0.641 154 V HN 0.575 nan 8.190 nan 0.000 0.445 155 G N -0.239 108.516 108.800 -0.074 0.000 2.433 155 G HA2 -0.259 3.704 3.960 0.005 0.000 0.216 155 G HA3 -0.259 3.704 3.960 0.005 0.000 0.216 155 G C 1.226 176.144 174.900 0.030 0.000 1.186 155 G CA 1.097 46.217 45.100 0.033 0.000 0.779 155 G HN 0.520 nan 8.290 nan 0.000 0.543 156 D N -0.025 120.460 120.400 0.141 0.000 2.218 156 D HA -0.066 4.577 4.640 0.005 0.000 0.204 156 D C 2.318 178.649 176.300 0.053 0.000 0.976 156 D CA 0.418 54.478 54.000 0.100 0.000 0.853 156 D CB -0.147 40.754 40.800 0.170 0.000 0.939 156 D HN 0.269 nan 8.370 nan 0.000 0.481 157 L N 0.539 121.883 121.223 0.201 0.000 2.131 157 L HA 0.085 4.428 4.340 0.005 0.000 0.206 157 L C 2.064 178.877 176.870 -0.094 0.000 1.087 157 L CA 1.160 56.128 54.840 0.214 0.000 0.767 157 L CB -0.458 41.946 42.059 0.575 0.000 0.917 157 L HN -0.055 nan 8.230 nan 0.000 0.441 158 A N -0.578 121.918 122.820 -0.539 0.000 1.969 158 A HA -0.195 4.128 4.320 0.005 0.000 0.218 158 A C 2.294 179.615 177.584 -0.437 0.000 1.169 158 A CA 1.726 53.072 52.037 -1.152 0.000 0.635 158 A CB -0.413 17.703 19.000 -1.474 0.000 0.810 158 A HN 0.480 nan 8.150 nan 0.000 0.445 159 K N -0.281 119.982 120.400 -0.229 0.000 2.025 159 K HA -0.028 4.295 4.320 0.005 0.000 0.207 159 K C 2.336 178.878 176.600 -0.096 0.000 1.049 159 K CA 1.152 57.367 56.287 -0.119 0.000 0.933 159 K CB -0.317 32.139 32.500 -0.072 0.000 0.714 159 K HN 0.414 nan 8.250 nan 0.000 0.438 160 A N 1.005 123.767 122.820 -0.096 0.000 1.930 160 A HA -0.102 4.222 4.320 0.005 0.000 0.217 160 A C 2.368 179.949 177.584 -0.004 0.000 1.175 160 A CA 1.246 53.240 52.037 -0.072 0.000 0.627 160 A CB -0.576 18.350 19.000 -0.123 0.000 0.815 160 A HN 0.071 nan 8.150 nan 0.000 0.443 161 V N -0.238 119.702 119.914 0.044 0.000 2.358 161 V HA -0.237 3.886 4.120 0.005 0.000 0.246 161 V C 2.644 178.783 176.094 0.076 0.000 1.047 161 V CA 2.223 64.609 62.300 0.142 0.000 1.035 161 V CB -0.719 31.281 31.823 0.295 0.000 0.658 161 V HN 0.532 nan 8.190 nan 0.000 0.452 162 R N -0.383 120.125 120.500 0.013 0.000 2.081 162 R HA -0.148 4.195 4.340 0.005 0.000 0.235 162 R C 2.351 178.647 176.300 -0.006 0.000 1.131 162 R CA 1.317 57.416 56.100 -0.000 0.000 0.960 162 R CB -0.261 30.019 30.300 -0.034 0.000 0.856 162 R HN 0.437 nan 8.270 nan 0.000 0.436 163 E N 0.314 120.503 120.200 -0.018 0.000 2.160 163 E HA -0.145 4.208 4.350 0.005 0.000 0.195 163 E C 1.550 178.144 176.600 -0.011 0.000 0.991 163 E CA 1.362 57.749 56.400 -0.021 0.000 0.810 163 E CB -0.121 29.558 29.700 -0.036 0.000 0.742 163 E HN 0.341 nan 8.360 nan 0.000 0.466 164 A N -0.262 122.561 122.820 0.004 0.000 2.259 164 A HA 0.287 4.610 4.320 0.005 0.000 0.208 164 A C 1.521 179.115 177.584 0.017 0.000 1.201 164 A CA 0.924 52.968 52.037 0.012 0.000 0.824 164 A CB -0.340 18.679 19.000 0.032 0.000 0.838 164 A HN 0.237 nan 8.150 nan 0.000 0.485 165 G N -1.023 107.784 108.800 0.011 0.000 2.160 165 G HA2 -0.219 3.744 3.960 0.005 0.000 0.251 165 G HA3 -0.219 3.744 3.960 0.005 0.000 0.251 165 G C -0.012 174.894 174.900 0.010 0.000 1.008 165 G CA 0.525 45.627 45.100 0.004 0.000 0.724 165 G HN 0.468 nan 8.290 nan 0.000 0.514 166 L N -0.184 121.064 121.223 0.041 0.000 2.352 166 L HA 0.629 4.972 4.340 0.005 0.000 0.269 166 L C 1.036 177.937 176.870 0.052 0.000 1.034 166 L CA -1.336 53.541 54.840 0.061 0.000 0.806 166 L CB 0.941 43.072 42.059 0.119 0.000 1.244 166 L HN -0.000 nan 8.230 nan 0.000 0.447 167 R N 1.236 121.738 120.500 0.003 0.000 2.490 167 R HA 0.287 4.630 4.340 0.005 0.000 0.280 167 R C -1.009 175.409 176.300 0.197 0.000 1.077 167 R CA -0.204 55.849 56.100 -0.080 0.000 1.065 167 R CB 0.834 30.795 30.300 -0.565 0.000 1.003 167 R HN 0.353 nan 8.270 nan 0.000 0.470 168 F N 0.749 120.737 119.950 0.063 0.000 2.449 168 F HA 0.534 5.064 4.527 0.004 0.000 0.342 168 F C -0.058 175.874 175.800 0.220 0.000 1.127 168 F CA -0.359 57.733 58.000 0.153 0.000 0.975 168 F CB 1.645 40.718 39.000 0.123 0.000 1.146 168 F HN 0.563 nan 8.300 nan 0.000 0.444 169 G N 3.817 112.535 108.800 -0.137 0.000 2.568 169 G HA2 0.626 4.589 3.960 0.005 0.000 0.313 169 G HA3 0.626 4.589 3.960 0.005 0.000 0.313 169 G C -1.583 173.122 174.900 -0.325 0.000 1.227 169 G CA -0.751 44.352 45.100 0.005 0.000 0.979 169 G HN 0.908 nan 8.290 nan 0.000 0.486 170 V N -1.818 118.090 119.914 -0.010 0.000 2.769 170 V HA 0.746 4.869 4.120 0.005 0.000 0.312 170 V C -1.041 175.218 176.094 0.276 0.000 1.061 170 V CA -1.330 60.983 62.300 0.022 0.000 0.931 170 V CB 1.346 33.195 31.823 0.043 0.000 1.010 170 V HN 0.775 nan 8.190 nan 0.000 0.433 171 Y N 4.261 124.673 120.300 0.186 0.000 2.360 171 Y HA 0.750 5.302 4.550 0.004 0.000 0.337 171 Y C -1.339 174.747 175.900 0.310 0.000 1.039 171 Y CA -0.878 57.409 58.100 0.313 0.000 1.109 171 Y CB 1.846 40.436 38.460 0.217 0.000 1.201 171 Y HN 0.862 nan 8.280 nan 0.000 0.458 172 Y N 4.059 124.203 120.300 -0.260 0.000 2.441 172 Y HA 0.310 4.862 4.550 0.003 0.000 0.334 172 Y C -0.960 174.753 175.900 -0.312 0.000 1.061 172 Y CA -0.923 57.140 58.100 -0.061 0.000 1.032 172 Y CB 1.948 40.462 38.460 0.090 0.000 1.266 172 Y HN 0.586 nan 8.280 nan 0.000 0.441 173 S N 4.035 119.370 115.700 -0.607 0.000 3.036 173 S HA 0.252 4.725 4.470 0.005 0.000 0.301 173 S C 1.079 175.445 174.600 -0.391 0.000 1.205 173 S CA 0.413 58.370 58.200 -0.405 0.000 0.999 173 S CB -0.557 62.511 63.200 -0.220 0.000 1.337 173 S HN 1.044 nan 8.310 nan 0.000 0.515 174 G N 3.113 111.863 108.800 -0.083 0.000 2.464 174 G HA2 0.016 3.980 3.960 0.005 0.000 0.217 174 G HA3 0.016 3.980 3.960 0.005 0.000 0.217 174 G C 1.258 176.092 174.900 -0.111 0.000 1.138 174 G CA 0.463 45.547 45.100 -0.026 0.000 0.793 174 G HN 0.731 nan 8.290 nan 0.000 0.539 175 G N -0.243 108.493 108.800 -0.107 0.000 2.464 175 G HA2 0.265 4.228 3.960 0.005 0.000 0.217 175 G HA3 0.265 4.228 3.960 0.005 0.000 0.217 175 G C 0.502 175.263 174.900 -0.232 0.000 1.138 175 G CA 0.160 45.182 45.100 -0.131 0.000 0.793 175 G HN 0.362 nan 8.290 nan 0.000 0.539 176 L N -0.287 120.751 121.223 -0.308 0.000 2.388 176 L HA 0.538 4.881 4.340 0.005 0.000 0.264 176 L C -1.706 174.897 176.870 -0.445 0.000 0.998 176 L CA -0.887 53.688 54.840 -0.441 0.000 0.817 176 L CB 2.856 44.507 42.059 -0.679 0.000 1.338 176 L HN -0.134 nan 8.230 nan 0.000 0.414 177 D N 1.215 121.356 120.400 -0.432 0.000 2.312 177 D HA 0.113 4.756 4.640 0.005 0.000 0.229 177 D C -0.023 176.306 176.300 0.049 0.000 1.337 177 D CA -0.335 53.568 54.000 -0.163 0.000 0.964 177 D CB 0.863 41.749 40.800 0.143 0.000 1.456 177 D HN 0.383 nan 8.370 nan 0.000 0.547 178 W N 2.531 123.865 121.300 0.056 0.000 2.848 178 W HA 0.021 4.683 4.660 0.004 0.000 0.241 178 W C 1.665 178.185 176.519 0.001 0.000 1.289 178 W CA -0.098 57.242 57.345 -0.009 0.000 1.396 178 W CB -0.369 29.052 29.460 -0.065 0.000 1.138 178 W HN 0.344 nan 8.180 nan 0.000 0.677 179 R N -0.478 120.161 120.500 0.232 0.000 2.235 179 R HA -0.052 4.291 4.340 0.005 0.000 0.213 179 R C 1.123 177.234 176.300 -0.314 0.000 1.059 179 R CA 0.725 56.804 56.100 -0.034 0.000 0.997 179 R CB -0.847 29.426 30.300 -0.046 0.000 0.884 179 R HN 0.212 nan 8.270 nan 0.000 0.462 180 F N -0.031 119.906 119.950 -0.022 0.000 2.695 180 F HA 0.109 4.640 4.527 0.007 0.000 0.303 180 F C 1.144 176.913 175.800 -0.053 0.000 1.091 180 F CA -0.049 57.911 58.000 -0.067 0.000 1.300 180 F CB 0.292 39.193 39.000 -0.166 0.000 1.071 180 F HN -0.157 nan 8.300 nan 0.000 0.578 181 T N -4.348 110.257 114.554 0.086 0.000 2.864 181 T HA 0.506 4.859 4.350 0.005 0.000 0.289 181 T C 0.655 175.348 174.700 -0.011 0.000 1.082 181 T CA 0.148 62.270 62.100 0.037 0.000 1.009 181 T CB 1.994 70.888 68.868 0.043 0.000 1.234 181 T HN -0.022 nan 8.240 nan 0.000 0.526 182 T N -3.107 111.420 114.554 -0.045 0.000 2.980 182 T HA 0.305 4.658 4.350 0.005 0.000 0.252 182 T C 0.275 174.912 174.700 -0.105 0.000 0.962 182 T CA -0.032 62.028 62.100 -0.066 0.000 0.932 182 T CB 0.012 68.852 68.868 -0.046 0.000 1.188 182 T HN 0.594 nan 8.240 nan 0.000 0.500 183 E N 4.017 124.151 120.200 -0.109 0.000 2.301 183 E HA 0.489 4.842 4.350 0.005 0.000 0.275 183 E C -2.460 174.000 176.600 -0.233 0.000 1.030 183 E CA -2.385 53.935 56.400 -0.133 0.000 0.852 183 E CB 1.137 30.790 29.700 -0.079 0.000 1.060 183 E HN 0.279 nan 8.360 nan 0.000 0.401 184 P HA 0.229 nan 4.420 nan 0.000 0.278 184 P C -0.522 176.565 177.300 -0.355 0.000 1.266 184 P CA -0.479 62.402 63.100 -0.365 0.000 0.807 184 P CB 0.807 32.315 31.700 -0.320 0.000 1.094 185 I N 2.517 122.836 120.570 -0.419 0.000 2.337 185 I HA 0.205 4.378 4.170 0.005 0.000 0.291 185 I C 1.690 177.389 176.117 -0.698 0.000 1.046 185 I CA 0.059 61.045 61.300 -0.522 0.000 1.324 185 I CB 0.555 38.257 38.000 -0.498 0.000 1.409 185 I HN 0.449 nan 8.210 nan 0.000 0.494 186 R N 4.184 124.291 120.500 -0.657 0.000 2.225 186 R HA 0.194 4.537 4.340 0.005 0.000 0.194 186 R C -0.513 175.193 176.300 -0.990 0.000 0.949 186 R CA 0.362 55.945 56.100 -0.862 0.000 1.088 186 R CB 0.587 30.547 30.300 -0.567 0.000 1.106 186 R HN 0.424 nan 8.270 nan 0.000 0.566 187 Y N -0.554 119.616 120.300 -0.215 0.000 2.499 187 Y HA 0.285 4.838 4.550 0.005 0.000 0.347 187 Y C -1.862 174.013 175.900 -0.043 0.000 0.987 187 Y CA -2.753 55.368 58.100 0.036 0.000 1.044 187 Y CB 1.738 40.256 38.460 0.097 0.000 1.245 187 Y HN -0.189 nan 8.280 nan 0.000 0.461 188 P HA -0.195 nan 4.420 nan 0.000 0.217 188 P C 0.713 178.084 177.300 0.119 0.000 1.151 188 P CA 1.735 64.989 63.100 0.256 0.000 0.849 188 P CB 0.394 32.239 31.700 0.242 0.000 0.787 189 E N -0.651 119.642 120.200 0.154 0.000 2.160 189 E HA -0.182 4.171 4.350 0.005 0.000 0.195 189 E C 1.590 178.238 176.600 0.080 0.000 0.991 189 E CA 1.173 57.647 56.400 0.125 0.000 0.810 189 E CB -0.960 28.827 29.700 0.145 0.000 0.742 189 E HN 0.312 nan 8.360 nan 0.000 0.466 190 D N -0.035 120.360 120.400 -0.008 0.000 2.218 190 D HA -0.120 4.523 4.640 0.005 0.000 0.204 190 D C 1.612 177.654 176.300 -0.429 0.000 0.976 190 D CA 0.570 54.400 54.000 -0.285 0.000 0.853 190 D CB -0.134 40.495 40.800 -0.286 0.000 0.939 190 D HN 0.211 nan 8.370 nan 0.000 0.481 191 L N 0.797 121.901 121.223 -0.199 0.000 2.353 191 L HA -0.134 4.209 4.340 0.005 0.000 0.220 191 L C 2.145 178.964 176.870 -0.086 0.000 1.133 191 L CA 0.955 55.719 54.840 -0.126 0.000 0.798 191 L CB -0.357 41.694 42.059 -0.012 0.000 0.922 191 L HN 0.062 nan 8.230 nan 0.000 0.445 192 S N -1.026 114.653 115.700 -0.036 0.000 2.562 192 S HA -0.095 4.378 4.470 0.005 0.000 0.221 192 S C 1.277 175.955 174.600 0.129 0.000 0.975 192 S CA 0.417 58.654 58.200 0.061 0.000 0.918 192 S CB -0.098 63.172 63.200 0.117 0.000 0.772 192 S HN 0.669 nan 8.310 nan 0.000 0.531 193 Y N -1.456 118.837 120.300 -0.012 0.000 2.491 193 Y HA 0.550 5.103 4.550 0.005 0.000 0.276 193 Y C 0.270 176.154 175.900 -0.028 0.000 1.041 193 Y CA -0.995 57.093 58.100 -0.019 0.000 1.191 193 Y CB 0.251 38.702 38.460 -0.014 0.000 1.365 193 Y HN 0.128 nan 8.280 nan 0.000 0.566 194 I N 4.438 124.713 120.570 -0.492 0.000 2.206 194 I HA 0.327 4.500 4.170 0.005 0.000 0.292 194 I C -0.420 175.600 176.117 -0.162 0.000 1.156 194 I CA -0.088 61.025 61.300 -0.311 0.000 1.356 194 I CB -0.272 37.467 38.000 -0.434 0.000 1.494 194 I HN 0.149 nan 8.210 nan 0.000 0.601 195 R N 3.747 124.181 120.500 -0.110 0.000 2.869 195 R HA 0.450 4.794 4.340 0.005 0.000 0.263 195 R C -2.001 174.201 176.300 -0.164 0.000 1.066 195 R CA -1.925 54.088 56.100 -0.145 0.000 0.960 195 R CB 0.369 30.589 30.300 -0.134 0.000 1.221 195 R HN -0.093 nan 8.270 nan 0.000 0.474 196 P HA -0.075 nan 4.420 nan 0.000 0.215 196 P C -0.182 177.045 177.300 -0.122 0.000 1.157 196 P CA 1.157 64.070 63.100 -0.313 0.000 0.868 196 P CB 0.290 31.363 31.700 -1.046 0.000 0.788 197 N N -3.479 115.142 118.700 -0.132 0.000 2.961 197 N HA -0.128 4.615 4.740 0.005 0.000 0.223 197 N C 0.132 175.578 175.510 -0.107 0.000 0.866 197 N CA 1.903 54.901 53.050 -0.085 0.000 1.030 197 N CB -2.301 36.158 38.487 -0.046 0.000 1.037 197 N HN 0.363 nan 8.380 nan 0.000 0.608 198 T N -2.806 111.723 114.554 -0.042 0.000 2.899 198 T HA 0.459 4.812 4.350 0.005 0.000 0.284 198 T C 1.287 175.936 174.700 -0.086 0.000 1.004 198 T CA -0.498 61.578 62.100 -0.040 0.000 1.043 198 T CB 0.946 69.883 68.868 0.115 0.000 1.013 198 T HN 0.095 nan 8.240 nan 0.000 0.518 199 Y N 0.206 120.547 120.300 0.069 0.000 2.145 199 Y HA -0.094 4.458 4.550 0.004 0.000 0.286 199 Y C 2.844 178.771 175.900 0.046 0.000 1.145 199 Y CA 1.880 60.008 58.100 0.047 0.000 1.148 199 Y CB -0.270 38.212 38.460 0.036 0.000 0.981 199 Y HN 0.888 nan 8.280 nan 0.000 0.507 200 E N -0.424 119.912 120.200 0.227 0.000 2.108 200 E HA -0.363 3.990 4.350 0.005 0.000 0.203 200 E C 2.036 178.695 176.600 0.099 0.000 1.022 200 E CA 1.952 58.458 56.400 0.177 0.000 0.823 200 E CB -0.473 29.352 29.700 0.208 0.000 0.744 200 E HN 0.585 nan 8.360 nan 0.000 0.456 201 Y N 0.395 120.658 120.300 -0.063 0.000 2.163 201 Y HA -0.131 4.421 4.550 0.004 0.000 0.288 201 Y C 2.101 177.923 175.900 -0.131 0.000 1.136 201 Y CA 1.630 59.562 58.100 -0.279 0.000 1.147 201 Y CB -0.669 37.461 38.460 -0.550 0.000 0.987 201 Y HN 0.143 nan 8.280 nan 0.000 0.509 202 A N 0.032 122.722 122.820 -0.216 0.000 1.948 202 A HA -0.228 4.095 4.320 0.005 0.000 0.220 202 A C 1.905 179.436 177.584 -0.088 0.000 1.177 202 A CA 2.186 54.108 52.037 -0.192 0.000 0.636 202 A CB -0.824 18.163 19.000 -0.022 0.000 0.815 202 A HN 0.538 nan 8.150 nan 0.000 0.449 203 D N -2.042 118.342 120.400 -0.026 0.000 2.123 203 D HA -0.104 4.539 4.640 0.005 0.000 0.200 203 D C 1.683 177.997 176.300 0.024 0.000 0.976 203 D CA 1.368 55.391 54.000 0.039 0.000 0.831 203 D CB -0.445 40.389 40.800 0.057 0.000 0.974 203 D HN 0.586 nan 8.370 nan 0.000 0.469 204 Y N 1.670 121.848 120.300 -0.204 0.000 2.128 204 Y HA -0.224 4.328 4.550 0.004 0.000 0.284 204 Y C 2.169 177.942 175.900 -0.212 0.000 1.154 204 Y CA 1.915 59.889 58.100 -0.210 0.000 1.149 204 Y CB -0.472 37.869 38.460 -0.198 0.000 0.976 204 Y HN -0.052 nan 8.280 nan 0.000 0.505 205 A N -0.283 122.319 122.820 -0.363 0.000 1.858 205 A HA -0.259 4.064 4.320 0.005 0.000 0.216 205 A C 2.212 179.827 177.584 0.052 0.000 1.190 205 A CA 1.803 53.663 52.037 -0.295 0.000 0.617 205 A CB -1.746 16.842 19.000 -0.686 0.000 0.827 205 A HN 0.739 nan 8.150 nan 0.000 0.443 206 Y N 0.948 121.317 120.300 0.115 0.000 2.128 206 Y HA -0.215 4.337 4.550 0.004 0.000 0.284 206 Y C 2.210 178.053 175.900 -0.095 0.000 1.154 206 Y CA 2.379 60.563 58.100 0.141 0.000 1.149 206 Y CB -0.219 38.299 38.460 0.096 0.000 0.976 206 Y HN 0.253 nan 8.280 nan 0.000 0.505 207 K N -0.116 120.195 120.400 -0.148 0.000 2.147 207 K HA -0.201 4.122 4.320 0.005 0.000 0.205 207 K C 2.078 178.439 176.600 -0.398 0.000 1.049 207 K CA 1.704 57.736 56.287 -0.424 0.000 0.936 207 K CB -0.203 31.869 32.500 -0.712 0.000 0.722 207 K HN 0.559 nan 8.250 nan 0.000 0.446 208 Q N 0.264 119.863 119.800 -0.334 0.000 2.137 208 Q HA -0.049 4.294 4.340 0.005 0.000 0.198 208 Q C 2.173 178.088 176.000 -0.143 0.000 0.960 208 Q CA 0.759 56.503 55.803 -0.099 0.000 0.847 208 Q CB 0.214 28.901 28.738 -0.085 0.000 0.915 208 Q HN 0.082 nan 8.270 nan 0.000 0.448 209 V N 0.791 120.501 119.914 -0.340 0.000 2.427 209 V HA -0.248 3.875 4.120 0.005 0.000 0.248 209 V C 2.259 178.223 176.094 -0.218 0.000 1.051 209 V CA 1.204 63.326 62.300 -0.298 0.000 1.048 209 V CB -0.364 31.338 31.823 -0.202 0.000 0.666 209 V HN 0.413 nan 8.190 nan 0.000 0.456 210 M N -0.327 119.084 119.600 -0.315 0.000 2.080 210 M HA -0.221 4.263 4.480 0.005 0.000 0.260 210 M C 2.202 178.453 176.300 -0.082 0.000 1.068 210 M CA 1.817 56.943 55.300 -0.291 0.000 1.109 210 M CB -1.173 31.084 32.600 -0.572 0.000 1.342 210 M HN 0.483 nan 8.290 nan 0.000 0.405 211 E N 0.369 120.564 120.200 -0.008 0.000 2.085 211 E HA -0.191 4.162 4.350 0.005 0.000 0.194 211 E C 2.138 178.759 176.600 0.035 0.000 0.994 211 E CA 1.073 57.555 56.400 0.136 0.000 0.801 211 E CB -0.029 29.920 29.700 0.414 0.000 0.743 211 E HN 0.461 nan 8.360 nan 0.000 0.453 212 L N 0.114 121.314 121.223 -0.038 0.000 2.083 212 L HA -0.184 4.160 4.340 0.005 0.000 0.209 212 L C 2.513 179.414 176.870 0.052 0.000 1.083 212 L CA 0.698 55.490 54.840 -0.080 0.000 0.752 212 L CB -0.324 41.625 42.059 -0.183 0.000 0.899 212 L HN 0.112 nan 8.230 nan 0.000 0.433 213 V N -0.351 119.596 119.914 0.055 0.000 2.307 213 V HA -0.265 3.858 4.120 0.005 0.000 0.245 213 V C 2.128 178.298 176.094 0.126 0.000 1.045 213 V CA 1.833 64.226 62.300 0.156 0.000 1.024 213 V CB -0.454 31.502 31.823 0.221 0.000 0.651 213 V HN 0.411 nan 8.190 nan 0.000 0.449 214 D N 0.216 120.673 120.400 0.096 0.000 2.097 214 D HA -0.123 4.520 4.640 0.005 0.000 0.195 214 D C 2.093 178.351 176.300 -0.070 0.000 0.989 214 D CA 1.381 55.415 54.000 0.057 0.000 0.827 214 D CB -0.229 40.614 40.800 0.072 0.000 0.966 214 D HN 0.345 nan 8.370 nan 0.000 0.456 215 L N -1.207 119.879 121.223 -0.228 0.000 2.179 215 L HA -0.087 4.256 4.340 0.005 0.000 0.208 215 L C 1.439 177.907 176.870 -0.670 0.000 1.096 215 L CA 0.927 55.424 54.840 -0.571 0.000 0.779 215 L CB -0.165 41.275 42.059 -1.031 0.000 0.922 215 L HN 0.106 nan 8.230 nan 0.000 0.443 216 Y N -2.721 117.609 120.300 0.051 0.000 2.499 216 Y HA 0.296 4.849 4.550 0.004 0.000 0.253 216 Y C 0.462 176.432 175.900 0.116 0.000 1.105 216 Y CA -1.067 57.076 58.100 0.073 0.000 1.240 216 Y CB 0.508 39.041 38.460 0.121 0.000 1.289 216 Y HN -0.210 nan 8.280 nan 0.000 0.534 217 L N 2.405 123.767 121.223 0.231 0.000 3.965 217 L HA -0.196 4.147 4.340 0.005 0.000 0.499 217 L C -2.734 174.345 176.870 0.348 0.000 1.194 217 L CA -0.563 54.421 54.840 0.239 0.000 0.707 217 L CB -1.189 40.900 42.059 0.051 0.000 1.414 217 L HN -0.011 nan 8.230 nan 0.000 0.802 218 P HA 0.112 nan 4.420 nan 0.000 0.270 218 P C 0.502 178.178 177.300 0.626 0.000 1.223 218 P CA -0.093 63.314 63.100 0.511 0.000 0.785 218 P CB 0.500 32.441 31.700 0.402 0.000 0.923 219 D N -0.551 120.171 120.400 0.537 0.000 2.323 219 D HA 0.041 4.685 4.640 0.005 0.000 0.209 219 D C 0.065 176.756 176.300 0.652 0.000 0.973 219 D CA 1.081 55.427 54.000 0.577 0.000 0.874 219 D CB 0.301 41.279 40.800 0.296 0.000 0.930 219 D HN 0.081 nan 8.370 nan 0.000 0.521 220 V N 1.477 121.714 119.914 0.538 0.000 2.711 220 V HA 0.250 4.374 4.120 0.005 0.000 0.304 220 V C -0.402 175.912 176.094 0.366 0.000 1.097 220 V CA -0.723 61.872 62.300 0.492 0.000 0.906 220 V CB 2.730 34.882 31.823 0.549 0.000 1.015 220 V HN -0.101 nan 8.190 nan 0.000 0.427 221 L N 3.726 125.106 121.223 0.261 0.000 2.270 221 L HA 0.401 4.745 4.340 0.005 0.000 0.286 221 L C -0.987 176.092 176.870 0.348 0.000 1.059 221 L CA -0.001 54.967 54.840 0.212 0.000 0.839 221 L CB 0.907 42.950 42.059 -0.026 0.000 1.221 221 L HN 0.750 nan 8.230 nan 0.000 0.431 222 W N 5.069 126.454 121.300 0.142 0.000 2.289 222 W HA 0.270 4.933 4.660 0.004 0.000 0.342 222 W C 0.389 176.772 176.519 -0.225 0.000 0.958 222 W CA -0.335 57.048 57.345 0.064 0.000 1.492 222 W CB 0.939 30.540 29.460 0.235 0.000 1.336 222 W HN 0.433 nan 8.180 nan 0.000 0.371 223 N N 2.901 121.255 118.700 -0.576 0.000 2.483 223 N HA 0.180 4.923 4.740 0.005 0.000 0.269 223 N C -1.077 174.098 175.510 -0.559 0.000 1.209 223 N CA 0.328 52.932 53.050 -0.743 0.000 0.969 223 N CB 0.945 38.446 38.487 -1.645 0.000 1.173 223 N HN 0.280 nan 8.380 nan 0.000 0.475 224 D N 1.254 121.429 120.400 -0.375 0.000 2.601 224 D HA 0.350 4.993 4.640 0.005 0.000 0.230 224 D C -0.153 176.114 176.300 -0.054 0.000 1.106 224 D CA -0.143 53.785 54.000 -0.120 0.000 0.873 224 D CB 0.938 41.820 40.800 0.137 0.000 1.515 224 D HN 0.528 nan 8.370 nan 0.000 0.468 225 M N 0.812 120.429 119.600 0.028 0.000 2.751 225 M HA -0.138 4.345 4.480 0.005 0.000 0.199 225 M C 0.503 176.799 176.300 -0.008 0.000 0.550 225 M CA 1.217 56.531 55.300 0.024 0.000 0.640 225 M CB -2.316 30.270 32.600 -0.022 0.000 2.351 225 M HN 0.857 nan 8.290 nan 0.000 0.613 226 G N -0.418 108.376 108.800 -0.010 0.000 2.781 226 G HA2 -0.186 3.777 3.960 0.005 0.000 0.683 226 G HA3 -0.186 3.777 3.960 0.005 0.000 0.683 226 G C -0.799 174.199 174.900 0.164 0.000 1.390 226 G CA -0.146 44.993 45.100 0.065 0.000 0.850 226 G HN 0.655 nan 8.290 nan 0.000 0.557 227 W N 1.433 122.781 121.300 0.081 0.000 2.551 227 W HA 0.561 5.224 4.660 0.005 0.000 0.330 227 W C -2.143 174.455 176.519 0.132 0.000 1.063 227 W CA -2.038 55.401 57.345 0.155 0.000 1.222 227 W CB 1.863 31.491 29.460 0.281 0.000 1.349 227 W HN 0.511 nan 8.180 nan 0.000 0.536 228 P HA -0.132 nan 4.420 nan 0.000 0.260 228 P C 0.585 177.910 177.300 0.041 0.000 1.172 228 P CA 0.839 63.850 63.100 -0.148 0.000 0.760 228 P CB 0.625 32.204 31.700 -0.202 0.000 0.773 229 E N 3.548 123.779 120.200 0.053 0.000 2.114 229 E HA -0.246 4.107 4.350 0.005 0.000 0.199 229 E C 1.242 177.897 176.600 0.093 0.000 1.008 229 E CA 1.765 58.217 56.400 0.086 0.000 0.810 229 E CB -0.271 29.455 29.700 0.043 0.000 0.739 229 E HN 0.365 nan 8.360 nan 0.000 0.456 230 K N -1.558 118.858 120.400 0.027 0.000 2.442 230 K HA 0.001 4.324 4.320 0.005 0.000 0.198 230 K C 1.462 178.134 176.600 0.119 0.000 1.042 230 K CA 0.860 57.166 56.287 0.031 0.000 0.958 230 K CB 0.116 32.531 32.500 -0.142 0.000 0.766 230 K HN 0.191 nan 8.250 nan 0.000 0.474 231 G N 0.013 108.923 108.800 0.184 0.000 3.192 231 G HA2 -0.010 3.953 3.960 0.005 0.000 0.239 231 G HA3 -0.010 3.953 3.960 0.005 0.000 0.239 231 G C 0.827 175.994 174.900 0.445 0.000 1.084 231 G CA -0.298 44.994 45.100 0.320 0.000 0.784 231 G HN 0.071 nan 8.290 nan 0.000 0.540 232 K N 0.593 121.226 120.400 0.388 0.000 2.103 232 K HA -0.078 4.245 4.320 0.005 0.000 0.207 232 K C 2.074 178.782 176.600 0.178 0.000 1.048 232 K CA 1.027 57.496 56.287 0.304 0.000 0.930 232 K CB 0.088 32.738 32.500 0.250 0.000 0.716 232 K HN 0.071 nan 8.250 nan 0.000 0.444 233 E N 1.061 121.360 120.200 0.165 0.000 2.265 233 E HA -0.170 4.183 4.350 0.005 0.000 0.196 233 E C 1.345 177.952 176.600 0.012 0.000 0.996 233 E CA 0.997 57.463 56.400 0.110 0.000 0.832 233 E CB -0.143 29.628 29.700 0.117 0.000 0.756 233 E HN 0.293 nan 8.360 nan 0.000 0.491 234 D N 0.486 120.908 120.400 0.036 0.000 2.178 234 D HA -0.132 4.511 4.640 0.005 0.000 0.201 234 D C 2.059 178.260 176.300 -0.165 0.000 0.980 234 D CA 0.512 54.511 54.000 -0.002 0.000 0.842 234 D CB -0.256 40.526 40.800 -0.030 0.000 0.948 234 D HN 0.231 nan 8.370 nan 0.000 0.472 235 L N 0.448 121.428 121.223 -0.406 0.000 2.131 235 L HA -0.161 4.182 4.340 0.005 0.000 0.210 235 L C 2.271 178.592 176.870 -0.915 0.000 1.092 235 L CA 1.029 55.325 54.840 -0.907 0.000 0.759 235 L CB -0.367 40.960 42.059 -1.219 0.000 0.903 235 L HN 0.011 nan 8.230 nan 0.000 0.435 236 K N -0.196 119.681 120.400 -0.872 0.000 2.009 236 K HA -0.207 4.116 4.320 0.005 0.000 0.210 236 K C 2.096 178.224 176.600 -0.788 0.000 1.049 236 K CA 1.907 57.510 56.287 -1.141 0.000 0.929 236 K CB -0.379 31.258 32.500 -1.439 0.000 0.714 236 K HN 0.212 nan 8.250 nan 0.000 0.440 237 Y N 0.826 120.941 120.300 -0.307 0.000 2.181 237 Y HA -0.184 4.369 4.550 0.006 0.000 0.288 237 Y C 2.306 178.165 175.900 -0.069 0.000 1.146 237 Y CA 0.862 58.876 58.100 -0.143 0.000 1.164 237 Y CB -0.296 38.103 38.460 -0.101 0.000 0.982 237 Y HN 0.027 nan 8.280 nan 0.000 0.515 238 L N -1.054 120.150 121.223 -0.032 0.000 2.093 238 L HA -0.173 4.170 4.340 0.005 0.000 0.208 238 L C 2.092 178.960 176.870 -0.004 0.000 1.085 238 L CA 1.291 56.099 54.840 -0.055 0.000 0.755 238 L CB -0.351 41.580 42.059 -0.214 0.000 0.904 238 L HN 0.234 nan 8.230 nan 0.000 0.435 239 F N -0.658 119.067 119.950 -0.376 0.000 2.186 239 F HA -0.205 4.325 4.527 0.005 0.000 0.299 239 F C 2.577 178.103 175.800 -0.456 0.000 1.090 239 F CA 0.310 57.969 58.000 -0.569 0.000 1.307 239 F CB -0.306 38.348 39.000 -0.576 0.000 1.019 239 F HN 0.226 nan 8.300 nan 0.000 0.489 240 A N -0.395 122.406 122.820 -0.032 0.000 1.930 240 A HA -0.257 4.066 4.320 0.005 0.000 0.217 240 A C 1.856 179.522 177.584 0.137 0.000 1.175 240 A CA 1.239 53.313 52.037 0.062 0.000 0.627 240 A CB -1.267 17.756 19.000 0.038 0.000 0.815 240 A HN 0.525 nan 8.150 nan 0.000 0.443 241 Y N -1.219 119.097 120.300 0.026 0.000 2.163 241 Y HA -0.263 4.290 4.550 0.006 0.000 0.288 241 Y C 2.232 178.180 175.900 0.080 0.000 1.136 241 Y CA 2.079 60.215 58.100 0.058 0.000 1.147 241 Y CB -0.592 37.899 38.460 0.051 0.000 0.987 241 Y HN 0.448 nan 8.280 nan 0.000 0.509 242 Y N -0.812 119.483 120.300 -0.008 0.000 2.114 242 Y HA -0.334 4.219 4.550 0.006 0.000 0.284 242 Y C 1.970 177.827 175.900 -0.071 0.000 1.143 242 Y CA 1.969 60.008 58.100 -0.102 0.000 1.135 242 Y CB -0.793 37.552 38.460 -0.191 0.000 0.980 242 Y HN 0.129 nan 8.280 nan 0.000 0.499 243 Y N 0.797 120.950 120.300 -0.245 0.000 2.274 243 Y HA -0.206 4.347 4.550 0.006 0.000 0.290 243 Y C 2.223 178.102 175.900 -0.036 0.000 1.145 243 Y CA 1.149 59.042 58.100 -0.345 0.000 1.203 243 Y CB -0.934 37.156 38.460 -0.617 0.000 0.984 243 Y HN 0.302 nan 8.280 nan 0.000 0.533 244 N N 0.057 118.850 118.700 0.156 0.000 2.396 244 N HA -0.088 4.655 4.740 0.005 0.000 0.180 244 N C 1.461 176.972 175.510 0.002 0.000 1.028 244 N CA 0.910 54.032 53.050 0.119 0.000 0.893 244 N CB -0.080 38.454 38.487 0.079 0.000 0.967 244 N HN 0.420 nan 8.380 nan 0.000 0.440 245 K N -0.901 119.446 120.400 -0.089 0.000 2.211 245 K HA 0.002 4.326 4.320 0.005 0.000 0.201 245 K C 0.148 176.760 176.600 0.019 0.000 1.052 245 K CA 0.587 56.817 56.287 -0.095 0.000 0.973 245 K CB 0.253 32.638 32.500 -0.191 0.000 0.766 245 K HN 0.076 nan 8.250 nan 0.000 0.466 246 H N 0.208 119.191 119.070 -0.146 0.000 2.488 246 H HA 0.224 4.784 4.556 0.005 0.000 0.237 246 H C -2.533 172.759 175.328 -0.061 0.000 1.395 246 H CA -2.795 53.177 56.048 -0.126 0.000 1.491 246 H CB 0.872 30.509 29.762 -0.209 0.000 1.567 246 H HN -0.139 nan 8.280 nan 0.000 0.508 247 P HA -0.203 nan 4.420 nan 0.000 0.218 247 P C 1.144 178.481 177.300 0.061 0.000 1.154 247 P CA 1.276 64.470 63.100 0.156 0.000 0.872 247 P CB 0.546 32.345 31.700 0.164 0.000 0.790 248 E N -0.645 119.508 120.200 -0.078 0.000 2.478 248 E HA 0.064 4.418 4.350 0.005 0.000 0.198 248 E C 1.370 177.850 176.600 -0.199 0.000 1.046 248 E CA 0.312 56.672 56.400 -0.066 0.000 0.870 248 E CB -0.884 28.899 29.700 0.138 0.000 0.818 248 E HN 0.202 nan 8.360 nan 0.000 0.527 249 G N 1.009 109.414 108.800 -0.659 0.000 2.699 249 G HA2 0.240 4.203 3.960 0.005 0.000 0.246 249 G HA3 0.240 4.203 3.960 0.005 0.000 0.246 249 G C -0.067 174.996 174.900 0.273 0.000 1.219 249 G CA 0.123 45.078 45.100 -0.243 0.000 0.866 249 G HN 0.183 nan 8.290 nan 0.000 0.572 250 S N -1.863 114.111 115.700 0.458 0.000 2.556 250 S HA 0.718 5.191 4.470 0.005 0.000 0.271 250 S C -0.670 174.074 174.600 0.240 0.000 1.135 250 S CA -0.260 58.134 58.200 0.324 0.000 0.858 250 S CB 1.711 64.959 63.200 0.080 0.000 1.114 250 S HN 1.768 nan 8.310 nan 0.000 0.468 251 V N -0.087 119.808 119.914 -0.031 0.000 2.962 251 V HA 0.779 4.902 4.120 0.005 0.000 0.313 251 V C -0.370 175.433 176.094 -0.485 0.000 1.099 251 V CA -0.965 61.238 62.300 -0.161 0.000 0.971 251 V CB 1.616 33.125 31.823 -0.523 0.000 1.028 251 V HN 1.141 nan 8.190 nan 0.000 0.430 252 N N 1.684 120.123 118.700 -0.436 0.000 2.531 252 N HA 0.307 5.050 4.740 0.005 0.000 0.301 252 N C -0.070 175.208 175.510 -0.386 0.000 1.310 252 N CA 0.246 52.693 53.050 -1.005 0.000 0.949 252 N CB 0.427 38.188 38.487 -1.210 0.000 1.111 252 N HN 0.894 nan 8.380 nan 0.000 0.565 253 D N -2.069 118.032 120.400 -0.498 0.000 2.643 253 D HA 0.142 4.785 4.640 0.005 0.000 0.244 253 D C -0.217 175.918 176.300 -0.274 0.000 1.257 253 D CA -0.260 53.557 54.000 -0.306 0.000 0.831 253 D CB -0.278 40.123 40.800 -0.665 0.000 1.043 253 D HN 0.464 nan 8.370 nan 0.000 0.488 254 R N 0.080 120.330 120.500 -0.416 0.000 2.791 254 R HA 0.238 4.581 4.340 0.005 0.000 0.357 254 R C -0.208 175.908 176.300 -0.306 0.000 1.173 254 R CA -0.305 55.573 56.100 -0.369 0.000 1.060 254 R CB -0.058 29.963 30.300 -0.465 0.000 1.406 254 R HN 0.176 nan 8.270 nan 0.000 0.580 255 W N -0.485 120.823 121.300 0.015 0.000 2.993 255 W HA 0.257 4.920 4.660 0.004 0.000 0.290 255 W C 1.344 177.933 176.519 0.117 0.000 1.203 255 W CA 0.344 57.765 57.345 0.128 0.000 1.582 255 W CB 0.534 30.062 29.460 0.114 0.000 1.033 255 W HN 0.326 nan 8.180 nan 0.000 0.594 256 G N 1.383 110.320 108.800 0.228 0.000 2.176 256 G HA2 -0.149 3.814 3.960 0.005 0.000 0.252 256 G HA3 -0.149 3.814 3.960 0.005 0.000 0.252 256 G C -0.147 174.795 174.900 0.070 0.000 1.024 256 G CA 0.283 45.459 45.100 0.127 0.000 0.755 256 G HN 0.501 nan 8.290 nan 0.000 0.507 257 V N -4.262 115.670 119.914 0.030 0.000 3.126 257 V HA 0.891 5.015 4.120 0.005 0.000 0.314 257 V C -1.400 174.490 176.094 -0.341 0.000 1.138 257 V CA -1.764 60.378 62.300 -0.264 0.000 1.034 257 V CB 1.612 33.173 31.823 -0.436 0.000 1.075 257 V HN -0.064 nan 8.190 nan 0.000 0.442 258 P HA 0.125 nan 4.420 nan 0.000 0.261 258 P C -0.400 176.761 177.300 -0.233 0.000 1.297 258 P CA 1.170 63.983 63.100 -0.478 0.000 0.757 258 P CB -0.636 30.657 31.700 -0.678 0.000 1.149 259 H N -0.431 118.510 119.070 -0.216 0.000 2.961 259 H HA 0.597 5.156 4.556 0.005 0.000 0.371 259 H C -1.582 173.747 175.328 0.002 0.000 1.190 259 H CA -0.760 55.207 56.048 -0.135 0.000 1.138 259 H CB 1.336 31.181 29.762 0.138 0.000 1.816 259 H HN -0.040 nan 8.280 nan 0.000 0.551 260 W N 3.568 124.274 121.300 -0.990 0.000 3.338 260 W HA 0.226 4.889 4.660 0.005 0.000 0.299 260 W C -1.400 174.683 176.519 -0.726 0.000 1.226 260 W CA -0.557 56.343 57.345 -0.743 0.000 1.183 260 W CB 0.401 29.622 29.460 -0.397 0.000 1.360 260 W HN 0.525 nan 8.180 nan 0.000 0.569 261 D N 1.306 121.521 120.400 -0.309 0.000 2.366 261 D HA 0.133 4.776 4.640 0.005 0.000 0.205 261 D C 0.043 176.504 176.300 0.268 0.000 1.022 261 D CA 1.197 55.120 54.000 -0.128 0.000 0.868 261 D CB 0.780 41.551 40.800 -0.048 0.000 0.953 261 D HN 0.244 nan 8.370 nan 0.000 0.514 262 F N -1.058 119.140 119.950 0.413 0.000 2.708 262 F HA 0.441 4.971 4.527 0.005 0.000 0.309 262 F C -0.883 174.989 175.800 0.120 0.000 1.120 262 F CA -1.423 56.790 58.000 0.354 0.000 0.978 262 F CB 0.824 39.903 39.000 0.131 0.000 1.283 262 F HN -0.498 nan 8.300 nan 0.000 0.439 263 K N 0.941 121.456 120.400 0.192 0.000 2.109 263 K HA 0.771 5.095 4.320 0.005 0.000 0.243 263 K C -0.386 176.407 176.600 0.322 0.000 1.006 263 K CA -0.546 55.663 56.287 -0.129 0.000 0.917 263 K CB 1.679 33.928 32.500 -0.419 0.000 1.081 263 K HN 0.896 nan 8.250 nan 0.000 0.468 264 T N -2.745 111.915 114.554 0.175 0.000 2.901 264 T HA 0.773 5.126 4.350 0.005 0.000 0.293 264 T C -1.143 173.778 174.700 0.369 0.000 1.084 264 T CA -1.062 61.269 62.100 0.386 0.000 1.008 264 T CB 1.900 70.954 68.868 0.310 0.000 1.170 264 T HN 0.601 nan 8.240 nan 0.000 0.509 265 A N 0.844 123.986 122.820 0.536 0.000 2.455 265 A HA 0.768 5.091 4.320 0.005 0.000 0.300 265 A C -0.952 177.004 177.584 0.620 0.000 1.040 265 A CA -0.779 51.572 52.037 0.523 0.000 0.697 265 A CB 1.668 20.999 19.000 0.551 0.000 1.265 265 A HN 0.971 nan 8.150 nan 0.000 0.407 266 E N 1.765 122.285 120.200 0.534 0.000 2.191 266 E HA 0.572 4.926 4.350 0.005 0.000 0.263 266 E C -0.519 176.427 176.600 0.575 0.000 0.881 266 E CA -0.494 56.215 56.400 0.515 0.000 0.757 266 E CB 0.659 30.667 29.700 0.512 0.000 1.147 266 E HN 0.640 nan 8.360 nan 0.000 0.414 267 Y N 1.301 121.880 120.300 0.465 0.000 2.574 267 Y HA -0.515 4.038 4.550 0.005 0.000 0.425 267 Y C 1.770 177.822 175.900 0.254 0.000 1.042 267 Y CA 1.981 60.295 58.100 0.357 0.000 2.505 267 Y CB -0.955 37.652 38.460 0.245 0.000 1.060 267 Y HN 0.754 nan 8.280 nan 0.000 0.663 268 H N -0.524 118.808 119.070 0.437 0.000 2.495 268 H HA 0.077 4.636 4.556 0.005 0.000 0.287 268 H C 0.329 175.799 175.328 0.237 0.000 1.033 268 H CA 1.198 57.392 56.048 0.243 0.000 1.307 268 H CB -0.412 29.427 29.762 0.129 0.000 1.401 268 H HN 0.049 nan 8.280 nan 0.000 0.555 269 V N 3.718 123.832 119.914 0.333 0.000 2.421 269 V HA -0.054 4.069 4.120 0.005 0.000 0.271 269 V C 0.482 176.715 176.094 0.232 0.000 1.031 269 V CA -0.060 62.383 62.300 0.238 0.000 1.032 269 V CB 0.094 32.034 31.823 0.194 0.000 1.009 269 V HN 0.565 nan 8.190 nan 0.000 0.477 270 N N 2.412 121.198 118.700 0.143 0.000 2.829 270 N HA -0.240 4.503 4.740 0.005 0.000 0.250 270 N C -0.387 175.102 175.510 -0.034 0.000 1.090 270 N CA 0.706 53.789 53.050 0.055 0.000 0.781 270 N CB -1.440 37.079 38.487 0.054 0.000 1.124 270 N HN 0.795 nan 8.380 nan 0.000 0.559 271 Y N 3.379 123.638 120.300 -0.068 0.000 2.436 271 Y HA 0.246 4.799 4.550 0.005 0.000 0.343 271 Y C -1.446 174.272 175.900 -0.302 0.000 1.008 271 Y CA -1.390 56.581 58.100 -0.215 0.000 1.241 271 Y CB 0.678 39.041 38.460 -0.161 0.000 1.153 271 Y HN 0.033 nan 8.280 nan 0.000 0.521 272 P HA 0.061 nan 4.420 nan 0.000 0.268 272 P C 0.373 177.542 177.300 -0.219 0.000 1.204 272 P CA 0.215 62.992 63.100 -0.539 0.000 0.768 272 P CB 1.512 32.678 31.700 -0.890 0.000 0.842 273 G N 1.639 110.377 108.800 -0.103 0.000 2.453 273 G HA2 -0.058 3.905 3.960 0.005 0.000 0.215 273 G HA3 -0.058 3.905 3.960 0.005 0.000 0.215 273 G C 0.367 175.253 174.900 -0.024 0.000 1.147 273 G CA 0.552 45.643 45.100 -0.014 0.000 0.802 273 G HN 0.608 nan 8.290 nan 0.000 0.535 274 D N -1.722 118.635 120.400 -0.071 0.000 2.798 274 D HA 0.342 4.985 4.640 0.005 0.000 0.308 274 D C -0.363 175.882 176.300 -0.092 0.000 1.187 274 D CA -0.913 53.057 54.000 -0.048 0.000 1.033 274 D CB 0.423 41.201 40.800 -0.037 0.000 1.445 274 D HN -0.105 nan 8.370 nan 0.000 0.550 275 L N 2.190 123.379 121.223 -0.057 0.000 2.615 275 L HA 0.208 4.551 4.340 0.005 0.000 0.271 275 L C -1.466 175.302 176.870 -0.171 0.000 1.183 275 L CA -0.738 54.059 54.840 -0.072 0.000 0.933 275 L CB -0.286 41.755 42.059 -0.029 0.000 1.199 275 L HN 0.282 nan 8.230 nan 0.000 0.487 276 P HA 0.120 nan 4.420 nan 0.000 0.276 276 P C 0.427 177.463 177.300 -0.440 0.000 1.261 276 P CA -0.546 62.223 63.100 -0.552 0.000 0.800 276 P CB 1.057 32.077 31.700 -1.133 0.000 1.066 277 G N -0.034 108.582 108.800 -0.307 0.000 3.383 277 G HA2 0.318 4.281 3.960 0.005 0.000 0.251 277 G HA3 0.318 4.281 3.960 0.005 0.000 0.251 277 G C -0.280 174.689 174.900 0.116 0.000 1.203 277 G CA -0.097 44.980 45.100 -0.038 0.000 0.852 277 G HN 0.596 nan 8.290 nan 0.000 0.531 278 Y N -3.199 117.213 120.300 0.186 0.000 2.670 278 Y HA 0.747 5.300 4.550 0.005 0.000 0.334 278 Y C -0.457 175.659 175.900 0.361 0.000 1.185 278 Y CA -2.566 55.700 58.100 0.278 0.000 1.053 278 Y CB 0.828 39.512 38.460 0.373 0.000 1.298 278 Y HN -0.159 nan 8.280 nan 0.000 0.459 279 K N 2.869 123.633 120.400 0.606 0.000 2.350 279 K HA 0.350 4.674 4.320 0.005 0.000 0.279 279 K C -1.092 175.969 176.600 0.768 0.000 1.027 279 K CA -0.313 56.297 56.287 0.540 0.000 0.969 279 K CB 0.233 32.993 32.500 0.433 0.000 0.954 279 K HN 0.821 nan 8.250 nan 0.000 0.474 280 W N 2.231 123.758 121.300 0.380 0.000 3.025 280 W HA 0.540 5.203 4.660 0.005 0.000 0.343 280 W C -1.495 175.211 176.519 0.311 0.000 1.246 280 W CA -0.738 56.839 57.345 0.387 0.000 1.178 280 W CB 0.673 30.310 29.460 0.295 0.000 1.463 280 W HN 0.641 nan 8.180 nan 0.000 0.578 281 E N 1.500 121.932 120.200 0.387 0.000 2.275 281 E HA 0.430 4.783 4.350 0.005 0.000 0.270 281 E C -2.128 174.733 176.600 0.436 0.000 0.882 281 E CA -0.713 55.777 56.400 0.151 0.000 0.758 281 E CB 2.651 32.535 29.700 0.307 0.000 1.195 281 E HN 0.282 nan 8.360 nan 0.000 0.419 282 F N 3.000 122.984 119.950 0.056 0.000 2.404 282 F HA 0.519 5.050 4.527 0.006 0.000 0.339 282 F C -0.504 175.437 175.800 0.235 0.000 1.105 282 F CA -0.194 57.987 58.000 0.303 0.000 1.087 282 F CB 1.772 40.948 39.000 0.293 0.000 1.143 282 F HN 0.297 nan 8.300 nan 0.000 0.491 283 T N 6.506 120.902 114.554 -0.263 0.000 2.900 283 T HA 0.814 5.168 4.350 0.005 0.000 0.295 283 T C -1.195 173.145 174.700 -0.600 0.000 1.044 283 T CA -0.602 61.341 62.100 -0.262 0.000 0.995 283 T CB 1.076 70.099 68.868 0.259 0.000 1.072 283 T HN 0.994 nan 8.240 nan 0.000 0.473 284 R N 1.189 121.333 120.500 -0.594 0.000 2.741 284 R HA 0.668 5.011 4.340 0.005 0.000 0.276 284 R C -0.308 175.476 176.300 -0.859 0.000 1.028 284 R CA -1.234 54.220 56.100 -1.076 0.000 0.865 284 R CB 0.235 29.689 30.300 -1.410 0.000 1.268 284 R HN 0.777 nan 8.270 nan 0.000 0.475 285 G N 0.140 108.363 108.800 -0.961 0.000 2.557 285 G HA2 0.411 4.374 3.960 0.005 0.000 0.292 285 G HA3 0.411 4.374 3.960 0.005 0.000 0.292 285 G C 0.489 175.214 174.900 -0.292 0.000 1.237 285 G CA -1.035 43.696 45.100 -0.616 0.000 0.978 285 G HN 0.523 nan 8.290 nan 0.000 0.498 286 I N 0.231 120.691 120.570 -0.183 0.000 2.500 286 I HA 0.075 4.249 4.170 0.005 0.000 0.252 286 I C 2.003 178.087 176.117 -0.054 0.000 1.142 286 I CA 1.042 62.282 61.300 -0.101 0.000 1.451 286 I CB -0.112 37.847 38.000 -0.067 0.000 1.093 286 I HN 0.515 nan 8.210 nan 0.000 0.430 287 G N -0.115 108.650 108.800 -0.059 0.000 2.849 287 G HA2 0.396 4.359 3.960 0.005 0.000 0.174 287 G HA3 0.396 4.359 3.960 0.005 0.000 0.174 287 G C 0.501 175.412 174.900 0.018 0.000 1.370 287 G CA -0.474 44.616 45.100 -0.018 0.000 1.040 287 G HN 0.067 nan 8.290 nan 0.000 0.582 288 L N -0.135 121.062 121.223 -0.042 0.000 2.529 288 L HA 0.255 4.599 4.340 0.005 0.000 0.223 288 L C 1.372 178.216 176.870 -0.043 0.000 1.113 288 L CA 0.222 55.011 54.840 -0.085 0.000 0.861 288 L CB 0.343 42.303 42.059 -0.164 0.000 1.012 288 L HN 0.289 nan 8.230 nan 0.000 0.461 289 S N -1.599 114.036 115.700 -0.109 0.000 2.681 289 S HA 0.478 4.951 4.470 0.005 0.000 0.299 289 S C 0.392 174.736 174.600 -0.427 0.000 1.113 289 S CA -0.579 57.545 58.200 -0.127 0.000 1.013 289 S CB 1.167 64.302 63.200 -0.108 0.000 1.076 289 S HN 0.058 nan 8.310 nan 0.000 0.534 290 F N 1.374 121.080 119.950 -0.407 0.000 2.419 290 F HA 0.339 4.869 4.527 0.006 0.000 0.283 290 F C 1.854 177.481 175.800 -0.287 0.000 1.044 290 F CA 0.368 58.030 58.000 -0.564 0.000 1.376 290 F CB -0.751 37.507 39.000 -1.238 0.000 1.131 290 F HN 0.667 nan 8.300 nan 0.000 0.585 291 G N -0.819 107.969 108.800 -0.020 0.000 2.527 291 G HA2 0.060 4.024 3.960 0.005 0.000 0.248 291 G HA3 0.060 4.024 3.960 0.005 0.000 0.248 291 G C -1.183 173.800 174.900 0.139 0.000 1.231 291 G CA -0.300 44.878 45.100 0.130 0.000 0.838 291 G HN 0.177 nan 8.290 nan 0.000 0.570 292 Y N 1.872 122.240 120.300 0.112 0.000 2.721 292 Y HA 0.127 4.680 4.550 0.005 0.000 0.329 292 Y C 0.115 176.035 175.900 0.034 0.000 1.211 292 Y CA -0.424 57.708 58.100 0.053 0.000 1.512 292 Y CB 0.495 39.005 38.460 0.083 0.000 1.249 292 Y HN 0.429 nan 8.280 nan 0.000 0.549 293 N N 5.899 124.259 118.700 -0.567 0.000 2.518 293 N HA 0.171 4.915 4.740 0.005 0.000 0.254 293 N C 0.609 175.610 175.510 -0.848 0.000 0.979 293 N CA -0.754 51.920 53.050 -0.628 0.000 0.930 293 N CB 0.662 38.895 38.487 -0.423 0.000 1.152 293 N HN 0.814 nan 8.380 nan 0.000 0.505 294 R N 2.355 122.299 120.500 -0.926 0.000 2.293 294 R HA 0.007 4.350 4.340 0.005 0.000 0.219 294 R C -0.310 175.809 176.300 -0.302 0.000 1.091 294 R CA 0.807 56.596 56.100 -0.518 0.000 1.004 294 R CB -0.099 30.101 30.300 -0.166 0.000 0.865 294 R HN 0.287 nan 8.270 nan 0.000 0.469 295 N N 1.179 119.618 118.700 -0.435 0.000 2.467 295 N HA 0.007 4.750 4.740 0.005 0.000 0.184 295 N C -0.435 174.858 175.510 -0.363 0.000 1.106 295 N CA 0.440 53.244 53.050 -0.409 0.000 0.892 295 N CB 0.251 38.340 38.487 -0.665 0.000 0.969 295 N HN 0.457 nan 8.380 nan 0.000 0.454 296 E N -0.155 119.845 120.200 -0.333 0.000 2.249 296 E HA 0.495 4.848 4.350 0.005 0.000 0.280 296 E C 0.325 176.970 176.600 0.075 0.000 1.016 296 E CA -0.476 55.797 56.400 -0.212 0.000 0.830 296 E CB 1.407 30.979 29.700 -0.213 0.000 1.081 296 E HN 0.127 nan 8.360 nan 0.000 0.395 297 G N 1.943 110.966 108.800 0.372 0.000 3.013 297 G HA2 0.295 4.258 3.960 0.005 0.000 0.278 297 G HA3 0.295 4.258 3.960 0.005 0.000 0.278 297 G C -1.976 172.969 174.900 0.075 0.000 1.353 297 G CA -1.186 43.997 45.100 0.138 0.000 1.043 297 G HN 0.271 nan 8.290 nan 0.000 0.523 298 P HA -0.095 nan 4.420 nan 0.000 0.221 298 P C 0.805 178.060 177.300 -0.075 0.000 1.145 298 P CA 1.178 64.261 63.100 -0.028 0.000 0.795 298 P CB 0.249 31.929 31.700 -0.033 0.000 0.775 299 E N -0.965 119.137 120.200 -0.163 0.000 2.347 299 E HA -0.147 4.206 4.350 0.005 0.000 0.196 299 E C 1.653 178.084 176.600 -0.281 0.000 1.008 299 E CA 0.898 57.144 56.400 -0.257 0.000 0.852 299 E CB -0.830 28.648 29.700 -0.371 0.000 0.783 299 E HN 0.532 nan 8.360 nan 0.000 0.505 300 H N -0.644 118.391 119.070 -0.058 0.000 2.575 300 H HA 0.287 4.847 4.556 0.006 0.000 0.267 300 H C 0.557 175.856 175.328 -0.048 0.000 0.966 300 H CA 0.232 56.243 56.048 -0.063 0.000 1.165 300 H CB 0.247 29.954 29.762 -0.091 0.000 1.433 300 H HN 0.183 nan 8.280 nan 0.000 0.544 301 M N 0.887 120.516 119.600 0.049 0.000 2.613 301 M HA 0.320 4.803 4.480 0.005 0.000 0.301 301 M C -0.096 176.194 176.300 -0.017 0.000 1.205 301 M CA -0.767 54.540 55.300 0.013 0.000 0.950 301 M CB 2.098 34.698 32.600 -0.000 0.000 1.585 301 M HN -0.120 nan 8.290 nan 0.000 0.490 302 L N 0.665 121.868 121.223 -0.032 0.000 2.439 302 L HA 0.339 4.682 4.340 0.005 0.000 0.261 302 L C 0.428 177.247 176.870 -0.086 0.000 1.153 302 L CA -0.402 54.402 54.840 -0.061 0.000 0.808 302 L CB 1.301 43.316 42.059 -0.073 0.000 1.126 302 L HN 0.804 nan 8.230 nan 0.000 0.460 303 S N 0.041 115.668 115.700 -0.121 0.000 2.654 303 S HA 0.291 4.765 4.470 0.005 0.000 0.283 303 S C 1.007 175.500 174.600 -0.179 0.000 1.180 303 S CA -0.975 57.145 58.200 -0.134 0.000 1.021 303 S CB 1.727 64.839 63.200 -0.147 0.000 1.018 303 S HN 0.309 nan 8.310 nan 0.000 0.532 304 V N 1.540 121.360 119.914 -0.158 0.000 2.317 304 V HA -0.225 3.899 4.120 0.005 0.000 0.251 304 V C 2.537 178.449 176.094 -0.304 0.000 1.065 304 V CA 2.467 64.657 62.300 -0.182 0.000 1.049 304 V CB -1.302 30.451 31.823 -0.117 0.000 0.651 304 V HN 0.865 nan 8.190 nan 0.000 0.450 305 E N -0.108 119.876 120.200 -0.359 0.000 2.051 305 E HA -0.227 4.126 4.350 0.005 0.000 0.192 305 E C 2.292 178.371 176.600 -0.868 0.000 0.991 305 E CA 1.391 57.416 56.400 -0.625 0.000 0.799 305 E CB -0.380 28.953 29.700 -0.612 0.000 0.748 305 E HN 0.669 nan 8.360 nan 0.000 0.449 306 Q N -0.098 119.361 119.800 -0.568 0.000 2.124 306 Q HA -0.094 4.250 4.340 0.005 0.000 0.202 306 Q C 2.308 178.145 176.000 -0.270 0.000 0.977 306 Q CA 0.857 56.422 55.803 -0.396 0.000 0.850 306 Q CB -0.149 28.455 28.738 -0.224 0.000 0.901 306 Q HN 0.283 nan 8.270 nan 0.000 0.429 307 L N -0.152 120.909 121.223 -0.271 0.000 2.017 307 L HA -0.216 4.127 4.340 0.005 0.000 0.208 307 L C 2.338 179.017 176.870 -0.317 0.000 1.073 307 L CA 0.965 55.658 54.840 -0.244 0.000 0.745 307 L CB -0.404 41.508 42.059 -0.245 0.000 0.894 307 L HN 0.122 nan 8.230 nan 0.000 0.432 308 V N -0.936 118.711 119.914 -0.444 0.000 2.261 308 V HA -0.363 3.760 4.120 0.005 0.000 0.246 308 V C 2.144 178.016 176.094 -0.370 0.000 1.047 308 V CA 1.935 63.842 62.300 -0.655 0.000 1.015 308 V CB -0.799 30.448 31.823 -0.960 0.000 0.642 308 V HN 0.388 nan 8.190 nan 0.000 0.446 309 Y N 0.360 120.413 120.300 -0.412 0.000 2.207 309 Y HA -0.263 4.290 4.550 0.005 0.000 0.287 309 Y C 2.852 178.628 175.900 -0.208 0.000 1.156 309 Y CA 1.188 59.119 58.100 -0.282 0.000 1.182 309 Y CB -0.494 37.845 38.460 -0.202 0.000 0.979 309 Y HN 0.283 nan 8.280 nan 0.000 0.521 310 T N 0.744 115.287 114.554 -0.019 0.000 2.643 310 T HA -0.210 4.143 4.350 0.005 0.000 0.264 310 T C 1.863 176.558 174.700 -0.009 0.000 1.045 310 T CA 1.332 63.434 62.100 0.002 0.000 1.155 310 T CB -0.671 68.223 68.868 0.043 0.000 0.863 310 T HN 0.163 nan 8.240 nan 0.000 0.420 311 L N 1.571 122.728 121.223 -0.110 0.000 2.013 311 L HA -0.099 4.245 4.340 0.005 0.000 0.212 311 L C 2.426 179.229 176.870 -0.112 0.000 1.073 311 L CA 1.636 56.391 54.840 -0.142 0.000 0.753 311 L CB -0.891 40.996 42.059 -0.287 0.000 0.890 311 L HN 0.102 nan 8.230 nan 0.000 0.432 312 V N -0.175 119.652 119.914 -0.145 0.000 2.295 312 V HA -0.321 3.802 4.120 0.005 0.000 0.246 312 V C 2.351 178.416 176.094 -0.048 0.000 1.049 312 V CA 2.054 64.293 62.300 -0.102 0.000 1.024 312 V CB -0.855 30.881 31.823 -0.146 0.000 0.648 312 V HN 0.581 nan 8.190 nan 0.000 0.447 313 D N -0.214 120.171 120.400 -0.026 0.000 2.097 313 D HA -0.158 4.485 4.640 0.005 0.000 0.195 313 D C 2.032 178.396 176.300 0.106 0.000 0.989 313 D CA 1.486 55.510 54.000 0.040 0.000 0.827 313 D CB -0.044 40.794 40.800 0.062 0.000 0.966 313 D HN 0.184 nan 8.370 nan 0.000 0.456 314 V N -0.080 119.894 119.914 0.100 0.000 2.233 314 V HA -0.249 3.874 4.120 0.005 0.000 0.247 314 V C 2.590 178.656 176.094 -0.046 0.000 1.050 314 V CA 1.508 63.837 62.300 0.049 0.000 1.010 314 V CB -0.577 31.226 31.823 -0.035 0.000 0.637 314 V HN 0.181 nan 8.190 nan 0.000 0.444 315 V N 1.051 120.923 119.914 -0.069 0.000 2.453 315 V HA -0.235 3.888 4.120 0.005 0.000 0.252 315 V C 2.591 178.691 176.094 0.010 0.000 1.068 315 V CA 2.287 64.546 62.300 -0.069 0.000 1.070 315 V CB -0.817 30.963 31.823 -0.072 0.000 0.664 315 V HN 0.784 nan 8.190 nan 0.000 0.461 316 S N -0.647 115.086 115.700 0.055 0.000 2.522 316 S HA -0.032 4.441 4.470 0.005 0.000 0.227 316 S C 1.437 176.126 174.600 0.148 0.000 0.986 316 S CA 0.543 58.812 58.200 0.114 0.000 0.929 316 S CB -0.218 63.049 63.200 0.112 0.000 0.769 316 S HN 0.675 nan 8.310 nan 0.000 0.529 317 K N 0.541 121.039 120.400 0.165 0.000 2.455 317 K HA 0.372 4.695 4.320 0.005 0.000 0.206 317 K C 0.902 177.699 176.600 0.329 0.000 1.027 317 K CA 0.223 56.653 56.287 0.238 0.000 1.113 317 K CB 0.429 33.107 32.500 0.297 0.000 0.850 317 K HN 0.414 nan 8.250 nan 0.000 0.503 318 G N 1.071 109.959 108.800 0.148 0.000 2.148 318 G HA2 -0.258 3.705 3.960 0.005 0.000 0.254 318 G HA3 -0.258 3.705 3.960 0.005 0.000 0.254 318 G C 0.369 175.157 174.900 -0.188 0.000 0.981 318 G CA 0.004 45.146 45.100 0.069 0.000 0.670 318 G HN 0.500 nan 8.290 nan 0.000 0.528 319 G N -0.902 107.569 108.800 -0.548 0.000 2.531 319 G HA2 0.587 4.551 3.960 0.005 0.000 0.313 319 G HA3 0.587 4.551 3.960 0.005 0.000 0.313 319 G C -0.453 174.056 174.900 -0.652 0.000 1.238 319 G CA -0.530 43.798 45.100 -1.288 0.000 0.994 319 G HN 0.286 nan 8.290 nan 0.000 0.493 320 N N -1.375 116.965 118.700 -0.600 0.000 2.319 320 N HA 0.501 5.244 4.740 0.005 0.000 0.305 320 N C -1.175 174.214 175.510 -0.203 0.000 1.103 320 N CA -0.617 52.227 53.050 -0.344 0.000 0.815 320 N CB 2.172 40.386 38.487 -0.454 0.000 1.288 320 N HN 0.375 nan 8.380 nan 0.000 0.493 321 L N 2.024 123.216 121.223 -0.052 0.000 2.272 321 L HA 0.566 4.909 4.340 0.005 0.000 0.289 321 L C -1.252 175.644 176.870 0.043 0.000 1.032 321 L CA -0.610 54.260 54.840 0.050 0.000 0.810 321 L CB 0.744 42.840 42.059 0.063 0.000 1.205 321 L HN 0.453 nan 8.230 nan 0.000 0.422 322 L N 6.245 127.443 121.223 -0.041 0.000 2.426 322 L HA 0.461 4.804 4.340 0.005 0.000 0.255 322 L C -1.001 175.805 176.870 -0.106 0.000 1.080 322 L CA -0.287 54.451 54.840 -0.170 0.000 0.960 322 L CB 0.632 42.537 42.059 -0.257 0.000 1.326 322 L HN 0.677 nan 8.230 nan 0.000 0.441 323 L N 3.777 124.999 121.223 -0.002 0.000 2.360 323 L HA 0.327 4.670 4.340 0.005 0.000 0.276 323 L C 0.180 177.059 176.870 0.015 0.000 1.121 323 L CA 0.386 55.238 54.840 0.020 0.000 0.845 323 L CB 0.691 42.861 42.059 0.185 0.000 1.143 323 L HN 0.730 nan 8.230 nan 0.000 0.452 324 N N 3.208 121.907 118.700 -0.002 0.000 2.498 324 N HA 0.549 5.292 4.740 0.005 0.000 0.287 324 N C -1.108 174.357 175.510 -0.075 0.000 1.097 324 N CA -0.541 52.525 53.050 0.027 0.000 0.973 324 N CB 1.315 39.788 38.487 -0.023 0.000 1.153 324 N HN 0.430 nan 8.380 nan 0.000 0.472 325 V N 0.269 120.139 119.914 -0.074 0.000 2.680 325 V HA 0.913 5.036 4.120 0.005 0.000 0.309 325 V C 0.102 176.145 176.094 -0.085 0.000 1.052 325 V CA -0.773 61.467 62.300 -0.099 0.000 0.908 325 V CB 1.365 33.114 31.823 -0.123 0.000 1.001 325 V HN 0.721 nan 8.190 nan 0.000 0.431 326 G N 4.297 113.069 108.800 -0.046 0.000 2.866 326 G HA2 0.681 4.645 3.960 0.005 0.000 0.318 326 G HA3 0.681 4.645 3.960 0.005 0.000 0.318 326 G C -2.976 171.941 174.900 0.028 0.000 1.336 326 G CA -1.613 43.519 45.100 0.053 0.000 1.067 326 G HN 0.653 nan 8.290 nan 0.000 0.515 327 P HA 0.154 nan 4.420 nan 0.000 0.272 327 P C 0.208 177.461 177.300 -0.079 0.000 1.240 327 P CA -0.187 62.762 63.100 -0.251 0.000 0.791 327 P CB 0.992 32.310 31.700 -0.637 0.000 0.978 328 K N 0.260 120.545 120.400 -0.191 0.000 2.138 328 K HA 0.225 4.548 4.320 0.005 0.000 0.251 328 K C 1.824 178.605 176.600 0.302 0.000 1.015 328 K CA -0.057 56.124 56.287 -0.177 0.000 0.917 328 K CB 0.038 32.359 32.500 -0.298 0.000 1.021 328 K HN 0.526 nan 8.250 nan 0.000 0.485 329 G N 1.369 110.333 108.800 0.274 0.000 2.479 329 G HA2 -0.259 3.704 3.960 0.005 0.000 0.220 329 G HA3 -0.259 3.704 3.960 0.005 0.000 0.220 329 G C 0.838 176.001 174.900 0.439 0.000 1.115 329 G CA 1.159 46.513 45.100 0.423 0.000 0.757 329 G HN 0.816 nan 8.290 nan 0.000 0.560 330 D N -1.029 119.548 120.400 0.294 0.000 2.339 330 D HA 0.220 4.863 4.640 0.005 0.000 0.217 330 D C 1.637 178.119 176.300 0.302 0.000 1.050 330 D CA 0.602 54.742 54.000 0.233 0.000 0.856 330 D CB -0.451 40.439 40.800 0.150 0.000 0.922 330 D HN 0.488 nan 8.370 nan 0.000 0.518 331 G N 0.131 109.191 108.800 0.434 0.000 2.157 331 G HA2 -0.224 3.740 3.960 0.005 0.000 0.239 331 G HA3 -0.224 3.740 3.960 0.005 0.000 0.239 331 G C 0.356 175.537 174.900 0.468 0.000 0.982 331 G CA 0.359 45.713 45.100 0.424 0.000 0.650 331 G HN 0.793 nan 8.290 nan 0.000 0.527 332 T N -0.982 113.736 114.554 0.274 0.000 2.902 332 T HA 0.737 5.090 4.350 0.005 0.000 0.283 332 T C 0.288 175.019 174.700 0.052 0.000 1.009 332 T CA -0.882 61.341 62.100 0.206 0.000 1.051 332 T CB 2.190 71.116 68.868 0.098 0.000 0.999 332 T HN 0.431 nan 8.240 nan 0.000 0.474 333 I N 3.640 124.213 120.570 0.005 0.000 2.312 333 I HA 0.277 4.451 4.170 0.005 0.000 0.291 333 I C -2.145 173.913 176.117 -0.097 0.000 1.031 333 I CA -2.628 58.580 61.300 -0.154 0.000 1.293 333 I CB 1.257 39.092 38.000 -0.275 0.000 1.403 333 I HN 0.451 nan 8.210 nan 0.000 0.484 334 P HA -0.081 nan 4.420 nan 0.000 0.259 334 P C 0.400 177.696 177.300 -0.006 0.000 1.163 334 P CA 0.204 63.280 63.100 -0.040 0.000 0.760 334 P CB 0.460 32.179 31.700 0.032 0.000 0.762 335 D N 2.320 122.725 120.400 0.008 0.000 2.157 335 D HA -0.202 4.441 4.640 0.005 0.000 0.191 335 D C 1.849 178.157 176.300 0.013 0.000 1.004 335 D CA 1.521 55.527 54.000 0.011 0.000 0.854 335 D CB -0.075 40.736 40.800 0.018 0.000 0.936 335 D HN 0.390 nan 8.370 nan 0.000 0.446 336 L N 0.559 121.797 121.223 0.025 0.000 2.042 336 L HA -0.244 4.099 4.340 0.005 0.000 0.210 336 L C 2.694 179.570 176.870 0.009 0.000 1.076 336 L CA 1.315 56.167 54.840 0.020 0.000 0.749 336 L CB -0.274 41.805 42.059 0.033 0.000 0.893 336 L HN 0.078 nan 8.230 nan 0.000 0.432 337 Q N -0.623 119.183 119.800 0.010 0.000 2.049 337 Q HA -0.222 4.122 4.340 0.005 0.000 0.198 337 Q C 2.256 178.255 176.000 -0.002 0.000 0.971 337 Q CA 1.202 57.004 55.803 -0.002 0.000 0.833 337 Q CB -0.049 28.683 28.738 -0.010 0.000 0.896 337 Q HN 0.339 nan 8.270 nan 0.000 0.434 338 K N 1.075 121.470 120.400 -0.009 0.000 2.044 338 K HA -0.235 4.088 4.320 0.005 0.000 0.210 338 K C 1.837 178.442 176.600 0.009 0.000 1.049 338 K CA 1.614 57.897 56.287 -0.007 0.000 0.927 338 K CB 0.068 32.558 32.500 -0.016 0.000 0.713 338 K HN 0.210 nan 8.250 nan 0.000 0.443 339 E N -0.126 120.078 120.200 0.006 0.000 2.049 339 E HA -0.228 4.125 4.350 0.005 0.000 0.198 339 E C 2.153 178.757 176.600 0.007 0.000 1.007 339 E CA 1.495 57.899 56.400 0.007 0.000 0.809 339 E CB -0.047 29.654 29.700 0.001 0.000 0.749 339 E HN 0.254 nan 8.360 nan 0.000 0.450 340 R N 0.337 120.836 120.500 -0.001 0.000 2.115 340 R HA -0.063 4.280 4.340 0.005 0.000 0.230 340 R C 2.436 178.743 176.300 0.010 0.000 1.111 340 R CA 0.758 56.850 56.100 -0.013 0.000 0.976 340 R CB -0.185 30.098 30.300 -0.029 0.000 0.870 340 R HN 0.173 nan 8.270 nan 0.000 0.445 341 L N 0.292 121.540 121.223 0.042 0.000 2.056 341 L HA -0.149 4.195 4.340 0.005 0.000 0.207 341 L C 2.203 179.136 176.870 0.104 0.000 1.078 341 L CA 1.130 56.029 54.840 0.098 0.000 0.749 341 L CB -0.305 41.829 42.059 0.125 0.000 0.901 341 L HN 0.218 nan 8.230 nan 0.000 0.433 342 L N -0.694 120.571 121.223 0.071 0.000 2.141 342 L HA -0.088 4.255 4.340 0.005 0.000 0.209 342 L C 2.573 179.488 176.870 0.075 0.000 1.094 342 L CA 1.076 55.959 54.840 0.072 0.000 0.763 342 L CB -0.894 41.193 42.059 0.046 0.000 0.908 342 L HN 0.305 nan 8.230 nan 0.000 0.437 343 G N 0.054 108.885 108.800 0.052 0.000 2.403 343 G HA2 -0.238 3.725 3.960 0.005 0.000 0.216 343 G HA3 -0.238 3.725 3.960 0.005 0.000 0.216 343 G C 1.540 176.486 174.900 0.076 0.000 1.154 343 G CA 0.377 45.508 45.100 0.051 0.000 0.784 343 G HN 0.201 nan 8.290 nan 0.000 0.538 344 L N 1.663 122.910 121.223 0.041 0.000 2.056 344 L HA 0.209 4.552 4.340 0.005 0.000 0.207 344 L C 2.748 179.715 176.870 0.161 0.000 1.078 344 L CA 2.244 57.098 54.840 0.023 0.000 0.749 344 L CB -1.057 40.936 42.059 -0.110 0.000 0.901 344 L HN 0.151 nan 8.230 nan 0.000 0.433 345 G N -1.112 107.790 108.800 0.171 0.000 2.440 345 G HA2 -0.335 3.628 3.960 0.005 0.000 0.218 345 G HA3 -0.335 3.628 3.960 0.005 0.000 0.218 345 G C 1.524 176.544 174.900 0.200 0.000 1.154 345 G CA 0.919 46.146 45.100 0.211 0.000 0.767 345 G HN 0.497 nan 8.290 nan 0.000 0.552 346 E N -0.872 119.433 120.200 0.176 0.000 2.110 346 E HA -0.136 4.217 4.350 0.005 0.000 0.193 346 E C 1.972 178.713 176.600 0.235 0.000 0.988 346 E CA 0.984 57.483 56.400 0.165 0.000 0.804 346 E CB -0.253 29.531 29.700 0.140 0.000 0.745 346 E HN 0.664 nan 8.360 nan 0.000 0.458 347 W N 0.248 121.598 121.300 0.083 0.000 2.436 347 W HA -0.047 4.616 4.660 0.005 0.000 0.284 347 W C 1.394 178.005 176.519 0.155 0.000 1.225 347 W CA 0.825 58.256 57.345 0.143 0.000 1.271 347 W CB 0.068 29.577 29.460 0.082 0.000 1.114 347 W HN 0.022 nan 8.180 nan 0.000 0.559 348 L N 0.292 121.751 121.223 0.394 0.000 2.156 348 L HA -0.097 4.246 4.340 0.005 0.000 0.208 348 L C 2.698 179.626 176.870 0.097 0.000 1.095 348 L CA 1.090 56.062 54.840 0.219 0.000 0.770 348 L CB -0.741 41.520 42.059 0.335 0.000 0.914 348 L HN -0.101 nan 8.230 nan 0.000 0.439 349 R N 0.066 120.628 120.500 0.104 0.000 2.096 349 R HA -0.175 4.168 4.340 0.005 0.000 0.235 349 R C 2.234 178.492 176.300 -0.070 0.000 1.127 349 R CA 1.433 57.561 56.100 0.046 0.000 0.968 349 R CB 0.061 30.390 30.300 0.049 0.000 0.861 349 R HN 0.284 nan 8.270 nan 0.000 0.440 350 K N -1.282 119.003 120.400 -0.192 0.000 2.067 350 K HA -0.060 4.263 4.320 0.005 0.000 0.203 350 K C 0.947 177.169 176.600 -0.630 0.000 1.048 350 K CA 1.048 57.067 56.287 -0.446 0.000 0.954 350 K CB 0.250 32.361 32.500 -0.649 0.000 0.737 350 K HN 0.173 nan 8.250 nan 0.000 0.444 351 Y N -0.517 119.411 120.300 -0.619 0.000 2.507 351 Y HA 0.198 4.751 4.550 0.005 0.000 0.254 351 Y C 1.782 177.280 175.900 -0.669 0.000 1.171 351 Y CA -0.219 57.374 58.100 -0.844 0.000 1.238 351 Y CB 0.188 37.696 38.460 -1.587 0.000 1.148 351 Y HN 0.115 nan 8.280 nan 0.000 0.525 352 G N 0.648 109.296 108.800 -0.252 0.000 2.606 352 G HA2 -0.428 3.535 3.960 0.005 0.000 0.221 352 G HA3 -0.428 3.535 3.960 0.005 0.000 0.221 352 G C 1.412 176.262 174.900 -0.084 0.000 1.152 352 G CA 1.823 46.882 45.100 -0.068 0.000 0.765 352 G HN 0.376 nan 8.290 nan 0.000 0.595 353 D N 0.601 120.984 120.400 -0.029 0.000 2.311 353 D HA 0.069 4.712 4.640 0.005 0.000 0.212 353 D C 2.348 178.370 176.300 -0.464 0.000 0.972 353 D CA 1.112 55.095 54.000 -0.029 0.000 0.887 353 D CB -0.292 40.614 40.800 0.177 0.000 0.915 353 D HN 0.316 nan 8.370 nan 0.000 0.497 354 A N -0.740 121.588 122.820 -0.820 0.000 2.345 354 A HA 0.203 4.526 4.320 0.005 0.000 0.225 354 A C 1.442 178.599 177.584 -0.712 0.000 1.243 354 A CA -0.074 51.077 52.037 -1.478 0.000 0.875 354 A CB 0.102 18.303 19.000 -1.331 0.000 0.929 354 A HN 0.182 nan 8.150 nan 0.000 0.502 355 I N -2.297 117.994 120.570 -0.466 0.000 3.674 355 I HA 0.158 4.331 4.170 0.005 0.000 0.248 355 I C 0.391 176.376 176.117 -0.221 0.000 1.134 355 I CA -0.060 61.040 61.300 -0.334 0.000 1.519 355 I CB -1.444 36.291 38.000 -0.441 0.000 1.598 355 I HN 0.247 nan 8.210 nan 0.000 0.442 356 Y N 2.043 122.328 120.300 -0.025 0.000 2.702 356 Y HA 0.266 4.820 4.550 0.005 0.000 0.336 356 Y C 1.706 177.621 175.900 0.026 0.000 1.235 356 Y CA 1.042 59.156 58.100 0.022 0.000 1.492 356 Y CB -0.088 38.397 38.460 0.042 0.000 1.308 356 Y HN 0.523 nan 8.280 nan 0.000 0.589 357 G N 1.258 110.188 108.800 0.216 0.000 2.187 357 G HA2 -0.321 3.642 3.960 0.005 0.000 0.261 357 G HA3 -0.321 3.642 3.960 0.005 0.000 0.261 357 G C 0.184 175.164 174.900 0.132 0.000 1.000 357 G CA 0.489 45.683 45.100 0.157 0.000 0.718 357 G HN 0.922 nan 8.290 nan 0.000 0.519 358 T N -2.538 112.080 114.554 0.107 0.000 2.862 358 T HA 0.752 5.105 4.350 0.005 0.000 0.276 358 T C 0.207 174.976 174.700 0.115 0.000 0.974 358 T CA 0.152 62.330 62.100 0.130 0.000 0.966 358 T CB 2.222 71.159 68.868 0.115 0.000 1.072 358 T HN 0.421 nan 8.240 nan 0.000 0.538 359 S N -0.011 115.774 115.700 0.141 0.000 2.568 359 S HA 0.640 5.113 4.470 0.005 0.000 0.293 359 S C 0.141 174.836 174.600 0.159 0.000 1.089 359 S CA -0.818 57.459 58.200 0.129 0.000 0.945 359 S CB 1.540 64.814 63.200 0.123 0.000 1.077 359 S HN 0.980 nan 8.310 nan 0.000 0.485 360 V N 0.749 120.749 119.914 0.144 0.000 3.096 360 V HA 0.474 4.597 4.120 0.005 0.000 0.306 360 V C 0.118 176.352 176.094 0.232 0.000 1.088 360 V CA -0.272 62.134 62.300 0.177 0.000 1.129 360 V CB 0.226 32.127 31.823 0.130 0.000 1.014 360 V HN 0.894 nan 8.190 nan 0.000 0.486 361 W N 1.641 122.963 121.300 0.038 0.000 2.600 361 W HA 0.454 5.117 4.660 0.005 0.000 0.517 361 W C 1.650 178.140 176.519 -0.048 0.000 1.750 361 W CA -0.353 56.981 57.345 -0.018 0.000 1.805 361 W CB 0.940 30.367 29.460 -0.055 0.000 2.314 361 W HN 0.788 nan 8.180 nan 0.000 0.726 362 E N 0.299 119.941 120.200 -0.929 0.000 2.150 362 E HA -0.109 4.245 4.350 0.005 0.000 0.193 362 E C 0.180 176.483 176.600 -0.495 0.000 0.985 362 E CA 1.086 57.011 56.400 -0.791 0.000 0.814 362 E CB -0.026 28.969 29.700 -1.174 0.000 0.752 362 E HN 0.220 nan 8.360 nan 0.000 0.466 363 R N -0.574 119.662 120.500 -0.440 0.000 2.774 363 R HA 0.390 4.733 4.340 0.005 0.000 0.272 363 R C 0.641 177.033 176.300 0.154 0.000 1.000 363 R CA -0.409 55.610 56.100 -0.135 0.000 0.906 363 R CB 0.638 30.834 30.300 -0.174 0.000 1.227 363 R HN 0.081 nan 8.270 nan 0.000 0.468 364 C N -1.787 117.636 119.300 0.205 0.000 2.551 364 C HA 0.460 4.923 4.460 0.005 0.000 0.277 364 C C 0.570 175.808 174.990 0.414 0.000 1.349 364 C CA -0.162 59.038 59.018 0.302 0.000 1.750 364 C CB -0.781 27.058 27.740 0.166 0.000 2.058 364 C HN 0.634 nan 8.230 nan 0.000 0.518 365 C N 1.019 120.535 119.300 0.359 0.000 2.971 365 C HA 0.952 5.415 4.460 0.005 0.000 0.310 365 C C 0.136 175.326 174.990 0.332 0.000 1.285 365 C CA 0.297 59.469 59.018 0.256 0.000 1.593 365 C CB 0.995 28.799 27.740 0.106 0.000 2.076 365 C HN 0.935 nan 8.230 nan 0.000 0.472 366 A N 1.297 124.198 122.820 0.135 0.000 2.586 366 A HA 0.877 5.200 4.320 0.005 0.000 0.291 366 A C -1.662 175.888 177.584 -0.057 0.000 1.062 366 A CA -0.671 51.433 52.037 0.112 0.000 0.666 366 A CB 1.280 20.446 19.000 0.276 0.000 1.281 366 A HN 1.018 nan 8.150 nan 0.000 0.421 367 K N -0.442 119.938 120.400 -0.034 0.000 2.482 367 K HA 0.795 5.118 4.320 0.005 0.000 0.257 367 K C -0.375 176.208 176.600 -0.028 0.000 0.969 367 K CA -0.165 56.085 56.287 -0.062 0.000 0.842 367 K CB 1.874 34.357 32.500 -0.028 0.000 1.359 367 K HN 0.942 nan 8.250 nan 0.000 0.441 368 T N -1.918 112.633 114.554 -0.006 0.000 2.899 368 T HA 0.102 4.455 4.350 0.005 0.000 0.284 368 T C 1.117 175.847 174.700 0.050 0.000 1.004 368 T CA -0.417 61.717 62.100 0.057 0.000 1.043 368 T CB 1.449 70.397 68.868 0.133 0.000 1.013 368 T HN 0.860 nan 8.240 nan 0.000 0.518 369 E N 0.887 121.122 120.200 0.059 0.000 2.136 369 E HA -0.268 4.085 4.350 0.005 0.000 0.202 369 E C 0.879 177.502 176.600 0.038 0.000 1.019 369 E CA 1.990 58.417 56.400 0.046 0.000 0.819 369 E CB -0.133 29.597 29.700 0.049 0.000 0.739 369 E HN 0.880 nan 8.360 nan 0.000 0.458 370 D N -1.752 118.673 120.400 0.043 0.000 2.460 370 D HA 0.128 4.771 4.640 0.005 0.000 0.229 370 D C 0.870 177.188 176.300 0.030 0.000 1.170 370 D CA 0.493 54.514 54.000 0.034 0.000 0.827 370 D CB 0.185 41.006 40.800 0.035 0.000 0.973 370 D HN 0.293 nan 8.370 nan 0.000 0.496 371 G N -0.266 108.549 108.800 0.026 0.000 2.148 371 G HA2 -0.273 3.690 3.960 0.005 0.000 0.254 371 G HA3 -0.273 3.690 3.960 0.005 0.000 0.254 371 G C 0.279 175.183 174.900 0.007 0.000 0.981 371 G CA 0.320 45.428 45.100 0.014 0.000 0.670 371 G HN 0.438 nan 8.290 nan 0.000 0.528 372 T N 1.973 116.541 114.554 0.022 0.000 2.794 372 T HA 0.431 4.784 4.350 0.005 0.000 0.296 372 T C 0.327 174.993 174.700 -0.056 0.000 0.949 372 T CA -0.246 61.862 62.100 0.014 0.000 1.101 372 T CB 1.367 70.297 68.868 0.103 0.000 0.905 372 T HN 0.250 nan 8.240 nan 0.000 0.516 373 E N 2.660 122.792 120.200 -0.113 0.000 2.373 373 E HA 0.302 4.655 4.350 0.005 0.000 0.267 373 E C -0.168 176.255 176.600 -0.296 0.000 1.032 373 E CA 0.032 56.328 56.400 -0.174 0.000 0.889 373 E CB 1.094 30.699 29.700 -0.158 0.000 0.984 373 E HN 0.528 nan 8.360 nan 0.000 0.425 374 I N 3.105 123.454 120.570 -0.368 0.000 2.545 374 I HA 0.313 4.486 4.170 0.005 0.000 0.292 374 I C 0.011 175.780 176.117 -0.580 0.000 1.040 374 I CA -0.843 60.087 61.300 -0.617 0.000 1.068 374 I CB 1.522 39.015 38.000 -0.844 0.000 1.251 374 I HN 0.062 nan 8.210 nan 0.000 0.424 375 R N 4.693 124.824 120.500 -0.614 0.000 2.803 375 R HA 0.676 5.019 4.340 0.005 0.000 0.276 375 R C -1.470 174.504 176.300 -0.543 0.000 0.978 375 R CA -0.884 54.968 56.100 -0.414 0.000 0.939 375 R CB 1.881 32.062 30.300 -0.198 0.000 1.179 375 R HN 0.331 nan 8.270 nan 0.000 0.472 376 F N -0.501 119.454 119.950 0.008 0.000 2.563 376 F HA 0.578 5.108 4.527 0.005 0.000 0.316 376 F C 0.704 176.557 175.800 0.090 0.000 1.076 376 F CA -0.631 57.380 58.000 0.018 0.000 0.921 376 F CB 2.336 41.374 39.000 0.064 0.000 1.209 376 F HN 0.484 nan 8.300 nan 0.000 0.462 377 T N -0.502 114.233 114.554 0.302 0.000 2.864 377 T HA 0.829 5.183 4.350 0.005 0.000 0.299 377 T C -1.026 173.855 174.700 0.302 0.000 1.166 377 T CA -1.129 61.140 62.100 0.281 0.000 1.007 377 T CB 2.653 71.644 68.868 0.205 0.000 1.219 377 T HN 0.926 nan 8.240 nan 0.000 0.506 378 R N 0.075 120.741 120.500 0.278 0.000 2.808 378 R HA 0.734 5.077 4.340 0.005 0.000 0.272 378 R C -1.571 174.866 176.300 0.228 0.000 0.995 378 R CA -1.154 55.051 56.100 0.175 0.000 0.917 378 R CB 1.759 32.150 30.300 0.152 0.000 1.217 378 R HN 0.640 nan 8.270 nan 0.000 0.471 379 K N 2.269 122.754 120.400 0.141 0.000 2.814 379 K HA 0.297 4.620 4.320 0.005 0.000 0.205 379 K C -0.909 175.732 176.600 0.068 0.000 1.093 379 K CA -0.464 55.924 56.287 0.168 0.000 1.035 379 K CB 0.880 33.563 32.500 0.306 0.000 1.220 379 K HN 0.866 nan 8.250 nan 0.000 0.576 380 C N -0.068 119.273 119.300 0.069 0.000 0.171 380 C HA -0.319 4.144 4.460 0.005 0.000 0.017 380 C C 2.068 177.070 174.990 0.020 0.000 0.172 380 C CA 1.219 60.265 59.018 0.046 0.000 0.499 380 C CB -1.411 26.353 27.740 0.040 0.000 3.212 380 C HN 1.047 nan 8.230 nan 0.000 1.118 381 N N 1.432 120.130 118.700 -0.005 0.000 2.331 381 N HA -0.022 4.721 4.740 0.005 0.000 0.180 381 N C 0.327 175.777 175.510 -0.100 0.000 1.019 381 N CA 0.814 53.848 53.050 -0.026 0.000 0.881 381 N CB -0.203 38.272 38.487 -0.019 0.000 0.972 381 N HN 0.721 nan 8.380 nan 0.000 0.435 382 R N 0.639 121.043 120.500 -0.160 0.000 2.370 382 R HA 0.240 4.583 4.340 0.005 0.000 0.309 382 R C -0.914 175.068 176.300 -0.530 0.000 1.059 382 R CA -0.215 55.672 56.100 -0.356 0.000 0.981 382 R CB 0.506 30.539 30.300 -0.446 0.000 0.972 382 R HN 0.179 nan 8.270 nan 0.000 0.437 383 I N 4.329 124.562 120.570 -0.561 0.000 2.355 383 I HA 0.212 4.385 4.170 0.005 0.000 0.288 383 I C -0.400 175.404 176.117 -0.523 0.000 0.999 383 I CA -0.257 60.696 61.300 -0.579 0.000 1.163 383 I CB 0.709 38.282 38.000 -0.713 0.000 1.316 383 I HN 0.387 nan 8.210 nan 0.000 0.454 384 F N 5.523 125.408 119.950 -0.108 0.000 2.427 384 F HA 0.429 4.959 4.527 0.005 0.000 0.352 384 F C 0.356 176.100 175.800 -0.093 0.000 1.100 384 F CA -0.670 57.284 58.000 -0.078 0.000 1.191 384 F CB 0.861 39.809 39.000 -0.087 0.000 1.128 384 F HN 0.038 nan 8.300 nan 0.000 0.533 385 V N 5.608 125.560 119.914 0.064 0.000 2.284 385 V HA 0.325 4.448 4.120 0.005 0.000 0.274 385 V C -0.071 175.949 176.094 -0.124 0.000 1.023 385 V CA -0.609 61.608 62.300 -0.140 0.000 0.808 385 V CB 0.557 32.337 31.823 -0.071 0.000 1.035 385 V HN 0.537 nan 8.190 nan 0.000 0.445 386 I N 4.840 125.251 120.570 -0.265 0.000 2.307 386 I HA 0.422 4.596 4.170 0.005 0.000 0.289 386 I C -0.474 175.477 176.117 -0.278 0.000 1.021 386 I CA -0.237 60.963 61.300 -0.167 0.000 1.224 386 I CB 0.844 38.757 38.000 -0.144 0.000 1.376 386 I HN 0.330 nan 8.210 nan 0.000 0.470 387 F N 5.943 125.748 119.950 -0.242 0.000 2.427 387 F HA 0.288 4.819 4.527 0.005 0.000 0.352 387 F C 0.618 176.212 175.800 -0.343 0.000 1.100 387 F CA -0.531 57.319 58.000 -0.251 0.000 1.191 387 F CB 0.780 39.684 39.000 -0.160 0.000 1.128 387 F HN 0.278 nan 8.300 nan 0.000 0.533 388 L N 4.494 125.510 121.223 -0.344 0.000 2.423 388 L HA 0.484 4.828 4.340 0.005 0.000 0.249 388 L C 0.600 177.091 176.870 -0.631 0.000 1.276 388 L CA -0.202 54.103 54.840 -0.891 0.000 1.199 388 L CB -1.154 40.299 42.059 -1.010 0.000 1.407 388 L HN 0.903 nan 8.230 nan 0.000 0.410 389 G N 1.977 110.644 108.800 -0.221 0.000 2.354 389 G HA2 0.020 3.983 3.960 0.005 0.000 0.582 389 G HA3 0.020 3.983 3.960 0.005 0.000 0.582 389 G C -1.167 173.759 174.900 0.043 0.000 1.316 389 G CA -1.019 44.111 45.100 0.051 0.000 0.995 389 G HN 0.165 nan 8.290 nan 0.000 0.573 390 I N 1.522 122.112 120.570 0.034 0.000 2.411 390 I HA 0.324 4.497 4.170 0.005 0.000 0.284 390 I C -2.115 173.978 176.117 -0.041 0.000 1.012 390 I CA -1.745 59.538 61.300 -0.028 0.000 1.119 390 I CB 1.799 39.801 38.000 0.004 0.000 1.261 390 I HN 0.210 nan 8.210 nan 0.000 0.448 391 P HA 0.061 nan 4.420 nan 0.000 0.268 391 P C 1.011 178.281 177.300 -0.050 0.000 1.208 391 P CA -0.113 62.949 63.100 -0.064 0.000 0.777 391 P CB 0.709 32.341 31.700 -0.112 0.000 0.875 392 T N -1.532 113.009 114.554 -0.022 0.000 3.009 392 T HA 0.153 4.506 4.350 0.005 0.000 0.258 392 T C 0.994 175.684 174.700 -0.018 0.000 1.063 392 T CA 0.449 62.540 62.100 -0.015 0.000 1.139 392 T CB -0.651 68.215 68.868 -0.003 0.000 0.890 392 T HN 0.432 nan 8.240 nan 0.000 0.471 393 G N 0.167 108.958 108.800 -0.015 0.000 2.477 393 G HA2 0.452 4.415 3.960 0.005 0.000 0.304 393 G HA3 0.452 4.415 3.960 0.005 0.000 0.304 393 G C 0.221 175.108 174.900 -0.022 0.000 1.175 393 G CA -0.561 44.532 45.100 -0.012 0.000 0.907 393 G HN 0.387 nan 8.290 nan 0.000 0.509 394 E N -0.555 119.636 120.200 -0.014 0.000 2.230 394 E HA -0.017 4.336 4.350 0.005 0.000 0.192 394 E C 0.906 177.505 176.600 -0.002 0.000 0.987 394 E CA 0.299 56.689 56.400 -0.017 0.000 0.841 394 E CB 0.250 29.943 29.700 -0.012 0.000 0.783 394 E HN 0.419 nan 8.360 nan 0.000 0.481 395 K N 1.967 122.373 120.400 0.011 0.000 2.276 395 K HA 0.244 4.568 4.320 0.005 0.000 0.285 395 K C -0.898 175.726 176.600 0.039 0.000 1.062 395 K CA -0.034 56.271 56.287 0.029 0.000 0.918 395 K CB 0.445 32.963 32.500 0.030 0.000 1.055 395 K HN -0.086 nan 8.250 nan 0.000 0.477 396 I N 4.958 125.565 120.570 0.062 0.000 2.433 396 I HA 0.239 4.412 4.170 0.005 0.000 0.292 396 I C -0.833 175.358 176.117 0.123 0.000 1.001 396 I CA -1.310 60.047 61.300 0.094 0.000 1.119 396 I CB 2.056 40.115 38.000 0.098 0.000 1.289 396 I HN 0.290 nan 8.210 nan 0.000 0.438 397 V N 6.830 126.815 119.914 0.118 0.000 2.378 397 V HA 0.455 4.578 4.120 0.005 0.000 0.288 397 V C -0.007 176.157 176.094 0.115 0.000 1.016 397 V CA -0.529 61.835 62.300 0.108 0.000 0.840 397 V CB 1.495 33.365 31.823 0.078 0.000 0.994 397 V HN 0.491 nan 8.190 nan 0.000 0.431 398 I N 3.699 124.341 120.570 0.120 0.000 2.304 398 I HA 0.309 4.482 4.170 0.005 0.000 0.291 398 I C 0.537 176.707 176.117 0.088 0.000 1.018 398 I CA -0.271 61.088 61.300 0.098 0.000 1.260 398 I CB 1.182 39.246 38.000 0.106 0.000 1.390 398 I HN 0.670 nan 8.210 nan 0.000 0.475 399 E N 6.627 126.867 120.200 0.068 0.000 2.265 399 E HA 0.027 4.381 4.350 0.005 0.000 0.272 399 E C -0.673 175.970 176.600 0.071 0.000 1.067 399 E CA 0.065 56.502 56.400 0.062 0.000 0.900 399 E CB 0.331 30.058 29.700 0.045 0.000 1.017 399 E HN 0.498 nan 8.360 nan 0.000 0.431 400 D N 1.787 122.228 120.400 0.068 0.000 2.809 400 D HA -0.183 4.461 4.640 0.005 0.000 0.234 400 D C -0.897 175.453 176.300 0.084 0.000 1.111 400 D CA 0.605 54.643 54.000 0.064 0.000 0.726 400 D CB -0.965 39.865 40.800 0.049 0.000 1.089 400 D HN 0.183 nan 8.370 nan 0.000 0.436 401 L N 0.363 121.649 121.223 0.106 0.000 2.354 401 L HA 0.640 4.983 4.340 0.005 0.000 0.264 401 L C -0.974 175.967 176.870 0.119 0.000 1.008 401 L CA -0.430 54.490 54.840 0.133 0.000 0.819 401 L CB 2.137 44.311 42.059 0.191 0.000 1.339 401 L HN 0.061 nan 8.230 nan 0.000 0.420 402 N N 3.100 121.875 118.700 0.125 0.000 2.503 402 N HA 0.504 5.248 4.740 0.005 0.000 0.287 402 N C -1.836 173.758 175.510 0.140 0.000 1.096 402 N CA -0.569 52.554 53.050 0.122 0.000 0.936 402 N CB 1.678 40.217 38.487 0.087 0.000 1.570 402 N HN 0.500 nan 8.380 nan 0.000 0.504 403 L N 2.362 123.681 121.223 0.160 0.000 2.272 403 L HA 0.320 4.663 4.340 0.005 0.000 0.289 403 L C 1.276 178.250 176.870 0.173 0.000 1.032 403 L CA -0.288 54.638 54.840 0.142 0.000 0.810 403 L CB 1.518 43.610 42.059 0.056 0.000 1.205 403 L HN 0.637 nan 8.230 nan 0.000 0.422 404 S N 0.912 116.691 115.700 0.132 0.000 2.593 404 S HA 0.146 4.619 4.470 0.005 0.000 0.217 404 S C 1.167 175.840 174.600 0.121 0.000 0.966 404 S CA 0.081 58.352 58.200 0.119 0.000 0.914 404 S CB 0.236 63.488 63.200 0.086 0.000 0.776 404 S HN 0.681 nan 8.310 nan 0.000 0.523 405 A N 2.178 125.067 122.820 0.115 0.000 3.343 405 A HA 0.591 4.915 4.320 0.005 0.000 0.151 405 A C 1.682 179.370 177.584 0.173 0.000 0.831 405 A CA 0.927 53.015 52.037 0.085 0.000 1.197 405 A CB -1.119 17.862 19.000 -0.032 0.000 0.961 405 A HN 0.989 nan 8.150 nan 0.000 0.538 406 G N -3.584 105.355 108.800 0.230 0.000 4.167 406 G HA2 0.306 4.269 3.960 0.005 0.000 0.201 406 G HA3 0.306 4.269 3.960 0.005 0.000 0.201 406 G C 0.232 175.377 174.900 0.409 0.000 1.186 406 G CA 1.022 46.313 45.100 0.318 0.000 0.979 406 G HN 1.199 nan 8.290 nan 0.000 0.460 407 T N 1.213 115.869 114.554 0.170 0.000 2.791 407 T HA 0.601 4.955 4.350 0.005 0.000 0.288 407 T C -1.228 173.420 174.700 -0.087 0.000 0.999 407 T CA -0.328 61.843 62.100 0.119 0.000 0.952 407 T CB 1.340 70.249 68.868 0.069 0.000 0.938 407 T HN 0.211 nan 8.240 nan 0.000 0.444 408 V N 7.384 127.195 119.914 -0.172 0.000 2.384 408 V HA 0.578 4.702 4.120 0.005 0.000 0.287 408 V C 0.261 176.330 176.094 -0.043 0.000 1.020 408 V CA -0.731 61.408 62.300 -0.268 0.000 0.850 408 V CB 1.391 32.874 31.823 -0.567 0.000 0.987 408 V HN 0.824 nan 8.190 nan 0.000 0.436 409 R N 2.028 122.523 120.500 -0.008 0.000 2.828 409 R HA 0.492 4.835 4.340 0.005 0.000 0.264 409 R C -0.392 175.984 176.300 0.126 0.000 1.022 409 R CA -0.911 55.226 56.100 0.062 0.000 1.021 409 R CB 1.626 31.949 30.300 0.038 0.000 1.163 409 R HN 0.765 nan 8.270 nan 0.000 0.494 410 H N 2.534 121.640 119.070 0.059 0.000 2.723 410 H HA -0.004 4.555 4.556 0.005 0.000 0.294 410 H C 0.325 175.724 175.328 0.120 0.000 1.079 410 H CA -0.090 56.016 56.048 0.097 0.000 1.411 410 H CB 0.588 30.386 29.762 0.060 0.000 1.439 410 H HN 0.620 nan 8.280 nan 0.000 0.474 411 F N 5.610 125.418 119.950 -0.236 0.000 2.069 411 F HA -0.264 4.266 4.527 0.005 0.000 0.298 411 F C 1.687 177.359 175.800 -0.213 0.000 1.113 411 F CA 1.487 59.409 58.000 -0.130 0.000 1.214 411 F CB -0.366 38.641 39.000 0.012 0.000 0.978 411 F HN 0.539 nan 8.300 nan 0.000 0.474 412 L N 0.554 121.564 121.223 -0.355 0.000 2.012 412 L HA -0.193 4.150 4.340 0.005 0.000 0.210 412 L C 2.596 179.345 176.870 -0.202 0.000 1.073 412 L CA 2.783 57.435 54.840 -0.312 0.000 0.748 412 L CB -1.127 40.895 42.059 -0.062 0.000 0.891 412 L HN 0.518 nan 8.230 nan 0.000 0.431 413 T N -5.109 109.487 114.554 0.070 0.000 3.010 413 T HA 0.364 4.718 4.350 0.005 0.000 0.252 413 T C 1.555 176.267 174.700 0.019 0.000 1.047 413 T CA 0.566 62.729 62.100 0.104 0.000 1.140 413 T CB 0.212 69.208 68.868 0.213 0.000 0.885 413 T HN 0.517 nan 8.240 nan 0.000 0.464 414 G N 0.840 109.657 108.800 0.028 0.000 2.259 414 G HA2 -0.199 3.764 3.960 0.005 0.000 0.217 414 G HA3 -0.199 3.764 3.960 0.005 0.000 0.217 414 G C -0.094 174.835 174.900 0.048 0.000 1.001 414 G CA -0.105 44.991 45.100 -0.006 0.000 0.627 414 G HN 0.565 nan 8.290 nan 0.000 0.501 415 E N 1.449 121.700 120.200 0.086 0.000 2.820 415 E HA 0.237 4.590 4.350 0.005 0.000 0.251 415 E C 0.972 177.622 176.600 0.082 0.000 0.944 415 E CA 0.157 56.598 56.400 0.068 0.000 0.955 415 E CB 0.206 29.931 29.700 0.040 0.000 0.904 415 E HN 0.603 nan 8.360 nan 0.000 0.513 416 R N 3.086 123.624 120.500 0.063 0.000 2.694 416 R HA 0.335 4.678 4.340 0.005 0.000 0.268 416 R C -0.417 175.939 176.300 0.093 0.000 1.061 416 R CA -0.105 56.041 56.100 0.077 0.000 1.133 416 R CB 0.376 30.718 30.300 0.070 0.000 1.020 416 R HN 0.485 nan 8.270 nan 0.000 0.475 417 L N 0.879 122.179 121.223 0.128 0.000 2.303 417 L HA 0.390 4.733 4.340 0.005 0.000 0.256 417 L C -0.423 176.585 176.870 0.230 0.000 1.034 417 L CA -0.983 53.942 54.840 0.142 0.000 0.832 417 L CB 2.088 44.224 42.059 0.128 0.000 1.403 417 L HN 0.532 nan 8.230 nan 0.000 0.419 418 S N 1.082 116.892 115.700 0.182 0.000 2.439 418 S HA 0.637 5.110 4.470 0.005 0.000 0.282 418 S C -0.869 173.881 174.600 0.251 0.000 1.170 418 S CA -0.480 57.820 58.200 0.166 0.000 1.054 418 S CB -0.299 62.944 63.200 0.073 0.000 0.956 418 S HN 0.372 nan 8.310 nan 0.000 0.490 419 F N 2.661 122.632 119.950 0.036 0.000 2.588 419 F HA 0.809 5.340 4.527 0.005 0.000 0.314 419 F C -0.780 175.042 175.800 0.038 0.000 1.069 419 F CA -1.289 56.737 58.000 0.043 0.000 0.931 419 F CB 1.417 40.449 39.000 0.053 0.000 1.260 419 F HN 0.447 nan 8.300 nan 0.000 0.465 420 K N 2.116 122.551 120.400 0.059 0.000 2.535 420 K HA 0.318 4.641 4.320 0.005 0.000 0.251 420 K C -1.679 174.971 176.600 0.084 0.000 0.942 420 K CA -0.653 55.613 56.287 -0.035 0.000 0.798 420 K CB 1.490 33.971 32.500 -0.031 0.000 1.267 420 K HN 0.849 nan 8.250 nan 0.000 0.434 421 N N 3.526 122.270 118.700 0.073 0.000 2.421 421 N HA 0.077 4.820 4.740 0.005 0.000 0.260 421 N C -0.653 174.892 175.510 0.060 0.000 1.173 421 N CA 0.017 53.125 53.050 0.097 0.000 0.960 421 N CB 1.036 39.578 38.487 0.092 0.000 1.273 421 N HN 0.248 nan 8.380 nan 0.000 0.497 422 V N 2.147 122.099 119.914 0.064 0.000 2.221 422 V HA 0.322 4.445 4.120 0.005 0.000 0.258 422 V C 1.268 177.389 176.094 0.045 0.000 1.179 422 V CA -0.084 62.243 62.300 0.046 0.000 1.022 422 V CB -0.246 31.605 31.823 0.046 0.000 1.228 422 V HN 0.928 nan 8.190 nan 0.000 0.487 423 G N 5.208 114.031 108.800 0.039 0.000 2.523 423 G HA2 -0.312 3.651 3.960 0.005 0.000 0.271 423 G HA3 -0.312 3.651 3.960 0.005 0.000 0.271 423 G C 0.651 175.575 174.900 0.041 0.000 1.146 423 G CA 0.377 45.498 45.100 0.035 0.000 0.961 423 G HN 0.791 nan 8.290 nan 0.000 0.549 424 K N 1.151 121.574 120.400 0.039 0.000 2.458 424 K HA 0.347 4.671 4.320 0.005 0.000 0.194 424 K C 0.512 177.145 176.600 0.055 0.000 1.024 424 K CA 0.775 57.087 56.287 0.041 0.000 1.108 424 K CB 0.030 32.549 32.500 0.032 0.000 0.846 424 K HN 0.430 nan 8.250 nan 0.000 0.518 425 N N 0.579 119.317 118.700 0.063 0.000 2.469 425 N HA 0.490 5.233 4.740 0.005 0.000 0.286 425 N C -1.950 173.619 175.510 0.098 0.000 1.275 425 N CA -0.972 52.125 53.050 0.078 0.000 0.790 425 N CB 1.809 40.339 38.487 0.071 0.000 1.446 425 N HN 0.078 nan 8.380 nan 0.000 0.501 426 L N -0.322 120.972 121.223 0.118 0.000 2.356 426 L HA 0.554 4.897 4.340 0.005 0.000 0.277 426 L C -1.148 175.813 176.870 0.152 0.000 0.996 426 L CA -0.244 54.687 54.840 0.151 0.000 0.822 426 L CB 1.358 43.516 42.059 0.166 0.000 1.256 426 L HN 0.499 nan 8.230 nan 0.000 0.413 427 E N 5.845 126.140 120.200 0.159 0.000 2.195 427 E HA 0.677 5.030 4.350 0.005 0.000 0.271 427 E C -1.190 175.519 176.600 0.182 0.000 0.923 427 E CA -0.675 55.811 56.400 0.143 0.000 0.790 427 E CB 2.501 32.261 29.700 0.101 0.000 1.155 427 E HN 0.544 nan 8.360 nan 0.000 0.402 428 I N 0.963 121.629 120.570 0.161 0.000 2.827 428 I HA 0.251 4.424 4.170 0.005 0.000 0.298 428 I C -0.739 175.444 176.117 0.110 0.000 1.235 428 I CA -0.806 60.597 61.300 0.171 0.000 1.021 428 I CB 2.573 40.681 38.000 0.181 0.000 1.259 428 I HN 0.358 nan 8.210 nan 0.000 0.427 429 T N 4.358 118.969 114.554 0.096 0.000 2.772 429 T HA 0.486 4.839 4.350 0.005 0.000 0.288 429 T C -0.361 174.360 174.700 0.036 0.000 0.994 429 T CA -0.432 61.700 62.100 0.053 0.000 0.951 429 T CB 1.417 70.311 68.868 0.044 0.000 0.933 429 T HN 0.256 nan 8.240 nan 0.000 0.447 430 V N 6.394 126.310 119.914 0.002 0.000 2.326 430 V HA 0.324 4.447 4.120 0.005 0.000 0.281 430 V C -2.349 173.713 176.094 -0.052 0.000 1.015 430 V CA -2.431 59.853 62.300 -0.026 0.000 0.823 430 V CB 0.960 32.754 31.823 -0.047 0.000 1.009 430 V HN 0.636 nan 8.190 nan 0.000 0.436 431 P HA -0.016 nan 4.420 nan 0.000 0.264 431 P C 0.899 178.152 177.300 -0.077 0.000 1.179 431 P CA 0.248 63.312 63.100 -0.061 0.000 0.763 431 P CB 0.731 32.390 31.700 -0.069 0.000 0.806 432 K N 3.659 124.027 120.400 -0.054 0.000 2.209 432 K HA -0.175 4.148 4.320 0.005 0.000 0.204 432 K C 1.690 178.257 176.600 -0.054 0.000 1.048 432 K CA 1.429 57.687 56.287 -0.048 0.000 0.940 432 K CB -0.004 32.479 32.500 -0.029 0.000 0.729 432 K HN 0.482 nan 8.250 nan 0.000 0.451 433 K N 0.246 120.610 120.400 -0.061 0.000 2.209 433 K HA -0.128 4.195 4.320 0.005 0.000 0.204 433 K C 1.970 178.515 176.600 -0.091 0.000 1.048 433 K CA 1.072 57.324 56.287 -0.059 0.000 0.940 433 K CB -0.187 32.282 32.500 -0.052 0.000 0.729 433 K HN 0.096 nan 8.250 nan 0.000 0.451 434 L N 1.012 122.132 121.223 -0.172 0.000 2.084 434 L HA -0.019 4.324 4.340 0.005 0.000 0.202 434 L C 2.523 179.305 176.870 -0.146 0.000 1.074 434 L CA 0.539 55.175 54.840 -0.339 0.000 0.757 434 L CB -0.534 41.089 42.059 -0.727 0.000 0.918 434 L HN 0.075 nan 8.230 nan 0.000 0.444 435 L N 0.076 121.242 121.223 -0.095 0.000 2.197 435 L HA -0.258 4.085 4.340 0.005 0.000 0.215 435 L C 2.203 179.089 176.870 0.027 0.000 1.095 435 L CA 1.353 56.184 54.840 -0.014 0.000 0.764 435 L CB -0.457 41.574 42.059 -0.046 0.000 0.897 435 L HN 0.372 nan 8.230 nan 0.000 0.436 436 E N -1.004 119.201 120.200 0.008 0.000 2.481 436 E HA -0.103 4.250 4.350 0.005 0.000 0.195 436 E C 1.848 178.483 176.600 0.059 0.000 1.047 436 E CA 1.074 57.492 56.400 0.029 0.000 0.867 436 E CB 0.211 29.917 29.700 0.010 0.000 0.858 436 E HN 0.574 nan 8.360 nan 0.000 0.513 437 T N -2.043 112.563 114.554 0.086 0.000 3.037 437 T HA 0.027 4.380 4.350 0.005 0.000 0.251 437 T C 0.706 175.522 174.700 0.192 0.000 1.079 437 T CA -0.297 61.877 62.100 0.123 0.000 1.067 437 T CB 0.217 69.162 68.868 0.130 0.000 0.948 437 T HN -0.172 nan 8.240 nan 0.000 0.496 438 D N 1.558 122.104 120.400 0.243 0.000 2.368 438 D HA 0.217 4.860 4.640 0.005 0.000 0.240 438 D C 0.979 177.451 176.300 0.286 0.000 1.169 438 D CA 0.042 54.240 54.000 0.329 0.000 0.906 438 D CB 1.746 42.717 40.800 0.286 0.000 1.187 438 D HN 0.196 nan 8.370 nan 0.000 0.435 439 S N 0.248 116.188 115.700 0.401 0.000 2.433 439 S HA 0.117 4.590 4.470 0.005 0.000 0.216 439 S C 1.617 176.372 174.600 0.257 0.000 1.031 439 S CA 0.241 58.642 58.200 0.334 0.000 0.931 439 S CB 0.138 63.611 63.200 0.455 0.000 0.875 439 S HN 0.473 nan 8.310 nan 0.000 0.553 440 I N 0.728 121.471 120.570 0.287 0.000 4.592 440 I HA 0.193 4.366 4.170 0.005 0.000 0.329 440 I C -0.442 175.775 176.117 0.167 0.000 1.309 440 I CA 0.122 61.527 61.300 0.175 0.000 1.243 440 I CB 1.421 39.454 38.000 0.055 0.000 1.241 440 I HN 0.317 nan 8.210 nan 0.000 0.434 441 T N -0.302 114.322 114.554 0.117 0.000 2.881 441 T HA 0.551 4.904 4.350 0.005 0.000 0.290 441 T C -0.892 173.766 174.700 -0.070 0.000 1.000 441 T CA -0.630 61.473 62.100 0.004 0.000 0.978 441 T CB 2.420 71.287 68.868 -0.003 0.000 0.997 441 T HN -0.063 nan 8.240 nan 0.000 0.443 442 L N 3.711 124.928 121.223 -0.009 0.000 2.319 442 L HA 0.698 5.042 4.340 0.005 0.000 0.280 442 L C -0.983 175.930 176.870 0.072 0.000 1.099 442 L CA -0.255 54.566 54.840 -0.032 0.000 0.828 442 L CB 0.591 42.445 42.059 -0.341 0.000 1.150 442 L HN 0.656 nan 8.230 nan 0.000 0.442 443 V N 6.870 126.830 119.914 0.075 0.000 2.483 443 V HA 0.472 4.595 4.120 0.005 0.000 0.297 443 V C 0.049 176.250 176.094 0.178 0.000 1.027 443 V CA -0.577 61.774 62.300 0.085 0.000 0.855 443 V CB 1.443 33.189 31.823 -0.127 0.000 0.995 443 V HN 0.688 nan 8.190 nan 0.000 0.424 444 L N 3.507 124.861 121.223 0.220 0.000 2.334 444 L HA 0.716 5.059 4.340 0.005 0.000 0.270 444 L C -0.135 176.843 176.870 0.180 0.000 1.018 444 L CA -0.550 54.412 54.840 0.204 0.000 0.811 444 L CB 2.152 44.333 42.059 0.204 0.000 1.271 444 L HN 0.704 nan 8.230 nan 0.000 0.443 445 E N 1.354 121.625 120.200 0.118 0.000 2.255 445 E HA 0.609 4.962 4.350 0.005 0.000 0.256 445 E C -1.410 175.114 176.600 -0.127 0.000 0.887 445 E CA -0.584 55.815 56.400 -0.001 0.000 0.782 445 E CB 1.807 31.572 29.700 0.107 0.000 1.214 445 E HN 0.675 nan 8.360 nan 0.000 0.417 446 A N 3.243 125.924 122.820 -0.232 0.000 2.295 446 A HA 0.750 5.074 4.320 0.005 0.000 0.318 446 A C -0.720 176.721 177.584 -0.238 0.000 1.134 446 A CA -0.488 51.397 52.037 -0.254 0.000 0.827 446 A CB 1.238 20.060 19.000 -0.298 0.000 1.136 446 A HN 0.426 nan 8.150 nan 0.000 0.493 447 V N 0.322 120.133 119.914 -0.172 0.000 3.159 447 V HA 0.606 4.729 4.120 0.005 0.000 0.308 447 V C -0.132 175.924 176.094 -0.063 0.000 1.190 447 V CA -0.694 61.534 62.300 -0.120 0.000 1.037 447 V CB 1.877 33.648 31.823 -0.087 0.000 1.060 447 V HN 1.060 nan 8.190 nan 0.000 0.437 448 E N 0.000 120.178 120.200 -0.036 0.000 2.725 448 E HA 0.000 4.353 4.350 0.005 0.000 0.291 448 E CA 0.000 56.400 56.400 0.000 0.000 0.976 448 E CB 0.000 29.707 29.700 0.011 0.000 0.812 448 E HN 0.000 nan 8.360 nan 0.000 0.440