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 1bfn_1_A DATA FIRST_RESID 6 DATA SEQUENCE NMLLNYVPVY VMLPLGVVNV DNVFEDPDGL KEQLLQLRAA GVDGVMVDVW DATA SEQUENCE WGIIELKGPK QYDWRAYRSL LQLVQECGLT LQAIMSFHQC GGNVGDIVNI DATA SEQUENCE PIPQWVLDIG ESNHDIFYTN RSGTRNKEYL TVGVDNEPIF HGRTAIEIYS DATA SEQUENCE DYMKSFRENM SDFLESGLII DIEVGLGPAG ELRYPSYPQS QGWEFPGIGE DATA SEQUENCE FQCYDKYLKA DFKAAVARAG HPEWELPDDA GKYNDVPEST GFFKSNGTYV DATA SEQUENCE TEKGKFFLTW YSNKLLNHGD QILDEANKAF LGCKVKLAIK VSGIHWWYKV DATA SEQUENCE ENHAAELTAG YYNLNDRDGY RPIARMLSRH HAILNFTCLE MRDSEQPSDA DATA SEQUENCE KSGPQELVQQ VLSGGWREDI RVAGENALPR YDATAYNQII LNARPQGVNN DATA SEQUENCE NGPPKLSMFG VTYLRLSDDL LQKSNFNIFK KFVLKMHADQ DYCANPQKYN DATA SEQUENCE HAITPLKPSA PKIPIEVLLE ATKPTLPFPW LPETDMKVDG 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.497 175.510 -0.022 0.000 1.280 6 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 6 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 7 M N 1.239 120.825 119.600 -0.024 0.000 2.296 7 M HA -0.018 4.463 4.480 0.002 0.000 0.265 7 M C 1.685 177.978 176.300 -0.012 0.000 1.064 7 M CA 1.018 56.304 55.300 -0.023 0.000 1.109 7 M CB -0.939 31.646 32.600 -0.026 0.000 1.396 7 M HN 0.601 nan 8.290 nan 0.000 0.430 8 L N 0.257 121.473 121.223 -0.013 0.000 2.275 8 L HA -0.087 4.254 4.340 0.002 0.000 0.215 8 L C 1.760 178.637 176.870 0.013 0.000 1.119 8 L CA 1.068 55.901 54.840 -0.012 0.000 0.790 8 L CB -0.638 41.387 42.059 -0.056 0.000 0.919 8 L HN 0.131 nan 8.230 nan 0.000 0.443 9 L N -0.504 120.727 121.223 0.013 0.000 2.465 9 L HA -0.050 4.291 4.340 0.002 0.000 0.224 9 L C 1.828 178.716 176.870 0.029 0.000 1.145 9 L CA 1.078 55.938 54.840 0.033 0.000 0.834 9 L CB -1.118 40.947 42.059 0.011 0.000 0.944 9 L HN 0.407 nan 8.230 nan 0.000 0.451 10 N N -1.821 116.883 118.700 0.007 0.000 2.336 10 N HA -0.088 4.654 4.740 0.002 0.000 0.189 10 N C -0.002 175.492 175.510 -0.026 0.000 1.113 10 N CA -0.015 53.023 53.050 -0.019 0.000 0.858 10 N CB 0.367 38.828 38.487 -0.044 0.000 0.970 10 N HN 0.205 nan 8.380 nan 0.000 0.471 11 Y N 2.008 122.179 120.300 -0.215 0.000 2.496 11 Y HA 0.091 4.642 4.550 0.002 0.000 0.334 11 Y C -0.186 175.455 175.900 -0.433 0.000 1.080 11 Y CA -0.063 57.802 58.100 -0.391 0.000 1.355 11 Y CB 0.489 38.557 38.460 -0.652 0.000 1.193 11 Y HN -0.297 nan 8.280 nan 0.000 0.523 12 V N 9.713 129.447 119.914 -0.299 0.000 2.384 12 V HA 0.344 4.465 4.120 0.002 0.000 0.287 12 V C -2.097 173.808 176.094 -0.315 0.000 1.020 12 V CA -2.033 60.141 62.300 -0.211 0.000 0.850 12 V CB 1.434 33.195 31.823 -0.103 0.000 0.987 12 V HN 0.704 nan 8.190 nan 0.000 0.436 13 P HA 0.246 nan 4.420 nan 0.000 0.275 13 P C -0.912 176.226 177.300 -0.271 0.000 1.228 13 P CA -0.080 62.881 63.100 -0.231 0.000 0.786 13 P CB 1.600 33.219 31.700 -0.135 0.000 0.927 14 V N 3.990 123.661 119.914 -0.405 0.000 2.448 14 V HA 0.348 4.469 4.120 0.002 0.000 0.295 14 V C -0.457 175.388 176.094 -0.415 0.000 1.025 14 V CA -0.404 61.708 62.300 -0.313 0.000 0.859 14 V CB 0.829 32.397 31.823 -0.424 0.000 0.988 14 V HN 0.428 nan 8.190 nan 0.000 0.431 15 Y N 2.656 123.066 120.300 0.184 0.000 2.549 15 Y HA 0.764 5.315 4.550 0.002 0.000 0.339 15 Y C -0.008 176.062 175.900 0.283 0.000 1.053 15 Y CA -1.083 57.142 58.100 0.207 0.000 1.105 15 Y CB 2.114 40.678 38.460 0.173 0.000 1.258 15 Y HN 0.334 nan 8.280 nan 0.000 0.478 16 V N 3.088 123.244 119.914 0.402 0.000 2.604 16 V HA 0.319 4.441 4.120 0.002 0.000 0.305 16 V C -0.354 175.907 176.094 0.278 0.000 1.043 16 V CA -0.952 61.579 62.300 0.385 0.000 0.888 16 V CB 1.740 33.771 31.823 0.347 0.000 0.995 16 V HN 0.742 nan 8.190 nan 0.000 0.429 17 M N 5.116 124.852 119.600 0.226 0.000 2.200 17 M HA 0.393 4.874 4.480 0.002 0.000 0.355 17 M C -0.578 175.803 176.300 0.136 0.000 1.283 17 M CA 0.442 55.831 55.300 0.147 0.000 1.124 17 M CB 0.203 32.860 32.600 0.095 0.000 1.625 17 M HN 0.503 nan 8.290 nan 0.000 0.463 18 L N 6.492 127.788 121.223 0.120 0.000 2.472 18 L HA 0.365 4.706 4.340 0.002 0.000 0.260 18 L C -1.918 175.019 176.870 0.112 0.000 1.209 18 L CA -1.918 52.990 54.840 0.112 0.000 0.817 18 L CB 0.084 42.203 42.059 0.100 0.000 1.106 18 L HN 0.564 nan 8.230 nan 0.000 0.479 19 P HA 0.009 nan 4.420 nan 0.000 0.268 19 P C -0.514 176.864 177.300 0.130 0.000 1.208 19 P CA -0.479 62.683 63.100 0.103 0.000 0.777 19 P CB 0.378 32.130 31.700 0.087 0.000 0.875 20 L N 2.361 123.663 121.223 0.132 0.000 2.456 20 L HA 0.295 4.636 4.340 0.002 0.000 0.272 20 L C 1.578 178.530 176.870 0.136 0.000 1.189 20 L CA 1.397 56.339 54.840 0.170 0.000 0.846 20 L CB -1.104 41.035 42.059 0.132 0.000 1.111 20 L HN 0.791 nan 8.230 nan 0.000 0.475 21 G N 2.899 111.797 108.800 0.165 0.000 2.179 21 G HA2 -0.264 3.697 3.960 0.002 0.000 0.257 21 G HA3 -0.264 3.697 3.960 0.002 0.000 0.257 21 G C 0.965 175.931 174.900 0.110 0.000 1.010 21 G CA 0.485 45.645 45.100 0.099 0.000 0.736 21 G HN 0.673 nan 8.290 nan 0.000 0.513 22 V N -0.486 119.507 119.914 0.131 0.000 2.469 22 V HA 0.077 4.198 4.120 0.002 0.000 0.251 22 V C 1.726 177.898 176.094 0.131 0.000 1.064 22 V CA 2.432 64.814 62.300 0.136 0.000 1.066 22 V CB 0.217 32.102 31.823 0.104 0.000 0.667 22 V HN 1.398 nan 8.190 nan 0.000 0.461 23 V N 1.573 121.489 119.914 0.003 0.000 2.417 23 V HA 0.567 4.688 4.120 0.002 0.000 0.291 23 V C -0.121 176.017 176.094 0.073 0.000 1.024 23 V CA -0.796 61.500 62.300 -0.007 0.000 0.861 23 V CB 1.429 33.075 31.823 -0.294 0.000 0.985 23 V HN 0.673 nan 8.190 nan 0.000 0.436 24 N N 4.659 123.405 118.700 0.075 0.000 2.327 24 N HA 0.116 4.857 4.740 0.002 0.000 0.257 24 N C 0.901 176.438 175.510 0.044 0.000 1.281 24 N CA 0.231 53.309 53.050 0.048 0.000 0.942 24 N CB 1.005 39.514 38.487 0.036 0.000 1.199 24 N HN 0.497 nan 8.380 nan 0.000 0.532 25 V N -0.481 119.432 119.914 -0.001 0.000 2.720 25 V HA -0.158 3.963 4.120 0.002 0.000 0.256 25 V C 0.511 176.617 176.094 0.020 0.000 1.082 25 V CA 1.861 64.154 62.300 -0.012 0.000 1.101 25 V CB -0.784 31.006 31.823 -0.055 0.000 0.693 25 V HN 0.574 nan 8.190 nan 0.000 0.479 26 D N 0.291 120.709 120.400 0.029 0.000 2.328 26 D HA 0.034 4.675 4.640 0.002 0.000 0.226 26 D C 0.784 177.122 176.300 0.062 0.000 1.066 26 D CA 0.254 54.277 54.000 0.039 0.000 0.861 26 D CB -0.247 40.571 40.800 0.030 0.000 0.912 26 D HN 0.513 nan 8.370 nan 0.000 0.521 27 N N 0.347 119.099 118.700 0.086 0.000 2.756 27 N HA -0.171 4.570 4.740 0.002 0.000 0.248 27 N C -1.487 174.086 175.510 0.105 0.000 1.062 27 N CA 0.202 53.321 53.050 0.115 0.000 0.696 27 N CB -1.291 37.269 38.487 0.121 0.000 0.946 27 N HN -0.053 nan 8.380 nan 0.000 0.548 28 V N 2.226 122.198 119.914 0.096 0.000 2.483 28 V HA 0.388 4.509 4.120 0.002 0.000 0.297 28 V C 0.034 176.224 176.094 0.160 0.000 1.027 28 V CA -0.943 61.421 62.300 0.107 0.000 0.855 28 V CB 1.388 33.253 31.823 0.070 0.000 0.995 28 V HN 0.227 nan 8.190 nan 0.000 0.424 29 F N 4.484 124.420 119.950 -0.024 0.000 2.494 29 F HA 0.341 4.869 4.527 0.002 0.000 0.351 29 F C 1.280 177.067 175.800 -0.021 0.000 1.205 29 F CA -0.567 57.405 58.000 -0.047 0.000 1.125 29 F CB 0.138 39.108 39.000 -0.050 0.000 1.268 29 F HN 0.720 nan 8.300 nan 0.000 0.593 30 E N 2.070 122.337 120.200 0.113 0.000 2.031 30 E HA -0.193 4.158 4.350 0.002 0.000 0.193 30 E C -0.001 176.485 176.600 -0.191 0.000 0.994 30 E CA 1.379 57.755 56.400 -0.040 0.000 0.800 30 E CB 0.108 29.816 29.700 0.014 0.000 0.752 30 E HN 0.453 nan 8.360 nan 0.000 0.447 31 D N -1.007 119.232 120.400 -0.267 0.000 2.400 31 D HA 0.140 4.781 4.640 0.002 0.000 0.272 31 D C -2.190 173.848 176.300 -0.437 0.000 1.220 31 D CA -2.185 51.647 54.000 -0.280 0.000 0.897 31 D CB 1.073 41.804 40.800 -0.115 0.000 1.134 31 D HN -0.216 nan 8.370 nan 0.000 0.507 32 P HA -0.072 nan 4.420 nan 0.000 0.216 32 P C 0.820 177.997 177.300 -0.206 0.000 1.150 32 P CA 0.834 63.557 63.100 -0.629 0.000 0.837 32 P CB 0.448 31.802 31.700 -0.576 0.000 0.786 33 D N -0.851 119.450 120.400 -0.165 0.000 2.123 33 D HA -0.072 4.569 4.640 0.002 0.000 0.200 33 D C 2.242 178.511 176.300 -0.053 0.000 0.976 33 D CA 1.616 55.567 54.000 -0.081 0.000 0.831 33 D CB -0.875 39.881 40.800 -0.073 0.000 0.974 33 D HN 0.177 nan 8.370 nan 0.000 0.469 34 G N 1.414 110.176 108.800 -0.063 0.000 2.404 34 G HA2 -0.177 3.784 3.960 0.002 0.000 0.215 34 G HA3 -0.177 3.784 3.960 0.002 0.000 0.215 34 G C 1.724 176.619 174.900 -0.007 0.000 1.174 34 G CA -0.006 45.072 45.100 -0.036 0.000 0.780 34 G HN 0.189 nan 8.290 nan 0.000 0.537 35 L N 0.263 121.497 121.223 0.018 0.000 2.042 35 L HA -0.073 4.268 4.340 0.002 0.000 0.210 35 L C 2.896 179.808 176.870 0.070 0.000 1.076 35 L CA 1.846 56.735 54.840 0.082 0.000 0.749 35 L CB -0.292 41.891 42.059 0.206 0.000 0.893 35 L HN 0.297 nan 8.230 nan 0.000 0.432 36 K N 0.181 120.614 120.400 0.055 0.000 2.032 36 K HA -0.247 4.074 4.320 0.002 0.000 0.209 36 K C 1.798 178.414 176.600 0.027 0.000 1.048 36 K CA 1.837 58.154 56.287 0.050 0.000 0.927 36 K CB -0.018 32.503 32.500 0.035 0.000 0.712 36 K HN 0.371 nan 8.250 nan 0.000 0.441 37 E N 0.321 120.524 120.200 0.006 0.000 2.085 37 E HA -0.224 4.127 4.350 0.002 0.000 0.194 37 E C 2.273 178.863 176.600 -0.016 0.000 0.994 37 E CA 1.507 57.902 56.400 -0.008 0.000 0.801 37 E CB 0.033 29.719 29.700 -0.024 0.000 0.743 37 E HN 0.401 nan 8.360 nan 0.000 0.453 38 Q N 0.012 119.802 119.800 -0.017 0.000 2.050 38 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 38 Q C 2.183 178.185 176.000 0.004 0.000 0.980 38 Q CA 0.857 56.641 55.803 -0.033 0.000 0.840 38 Q CB -0.063 28.663 28.738 -0.021 0.000 0.898 38 Q HN 0.179 nan 8.270 nan 0.000 0.424 39 L N 0.485 121.731 121.223 0.038 0.000 2.079 39 L HA -0.180 4.161 4.340 0.002 0.000 0.210 39 L C 2.080 178.984 176.870 0.055 0.000 1.081 39 L CA 1.596 56.472 54.840 0.060 0.000 0.752 39 L CB -0.691 41.411 42.059 0.071 0.000 0.896 39 L HN 0.246 nan 8.230 nan 0.000 0.433 40 L N -1.485 119.762 121.223 0.041 0.000 2.217 40 L HA -0.170 4.171 4.340 0.002 0.000 0.211 40 L C 2.555 179.456 176.870 0.052 0.000 1.107 40 L CA 0.594 55.456 54.840 0.038 0.000 0.783 40 L CB -0.429 41.647 42.059 0.028 0.000 0.919 40 L HN 0.363 nan 8.230 nan 0.000 0.442 41 Q N -0.364 119.467 119.800 0.052 0.000 2.079 41 Q HA -0.167 4.174 4.340 0.002 0.000 0.200 41 Q C 2.304 178.457 176.000 0.255 0.000 0.974 41 Q CA 1.201 57.066 55.803 0.103 0.000 0.840 41 Q CB -0.151 28.550 28.738 -0.062 0.000 0.898 41 Q HN 0.360 nan 8.270 nan 0.000 0.430 42 L N 0.707 122.053 121.223 0.205 0.000 2.056 42 L HA -0.156 4.185 4.340 0.002 0.000 0.207 42 L C 2.494 179.434 176.870 0.118 0.000 1.078 42 L CA 1.544 56.533 54.840 0.249 0.000 0.749 42 L CB -0.804 41.365 42.059 0.184 0.000 0.901 42 L HN 0.106 nan 8.230 nan 0.000 0.433 43 R N 0.186 120.711 120.500 0.041 0.000 2.096 43 R HA -0.098 4.243 4.340 0.002 0.000 0.235 43 R C 2.073 178.319 176.300 -0.091 0.000 1.127 43 R CA 1.707 57.765 56.100 -0.069 0.000 0.968 43 R CB -0.655 29.620 30.300 -0.041 0.000 0.861 43 R HN 0.305 nan 8.270 nan 0.000 0.440 44 A N -0.183 122.638 122.820 0.002 0.000 2.014 44 A HA 0.160 4.481 4.320 0.002 0.000 0.218 44 A C 2.121 179.702 177.584 -0.005 0.000 1.163 44 A CA 1.189 53.231 52.037 0.008 0.000 0.652 44 A CB -0.582 18.452 19.000 0.057 0.000 0.808 44 A HN 0.443 nan 8.150 nan 0.000 0.449 45 A N -1.761 121.067 122.820 0.014 0.000 2.238 45 A HA 0.406 4.727 4.320 0.002 0.000 0.208 45 A C 1.744 179.244 177.584 -0.140 0.000 1.177 45 A CA 1.233 53.215 52.037 -0.092 0.000 0.804 45 A CB -0.769 18.144 19.000 -0.145 0.000 0.823 45 A HN 1.773 nan 8.150 nan 0.000 0.482 46 G N -1.767 106.956 108.800 -0.129 0.000 2.176 46 G HA2 -0.191 3.770 3.960 0.002 0.000 0.232 46 G HA3 -0.191 3.770 3.960 0.002 0.000 0.232 46 G C 0.214 175.061 174.900 -0.088 0.000 0.986 46 G CA 0.004 45.036 45.100 -0.114 0.000 0.643 46 G HN 0.711 nan 8.290 nan 0.000 0.522 47 V N 1.677 121.524 119.914 -0.111 0.000 2.673 47 V HA 0.129 4.250 4.120 0.002 0.000 0.303 47 V C 1.445 177.514 176.094 -0.043 0.000 1.046 47 V CA 0.929 63.203 62.300 -0.043 0.000 1.126 47 V CB 1.137 33.014 31.823 0.089 0.000 0.934 47 V HN 0.371 nan 8.190 nan 0.000 0.487 48 D N 2.844 123.242 120.400 -0.003 0.000 2.213 48 D HA 0.151 4.792 4.640 0.002 0.000 0.205 48 D C 0.731 177.084 176.300 0.088 0.000 0.961 48 D CA 1.345 55.398 54.000 0.088 0.000 0.853 48 D CB 0.778 41.538 40.800 -0.066 0.000 0.967 48 D HN 0.736 nan 8.370 nan 0.000 0.496 49 G N -0.105 108.740 108.800 0.075 0.000 2.548 49 G HA2 0.456 4.417 3.960 0.002 0.000 0.301 49 G HA3 0.456 4.417 3.960 0.002 0.000 0.301 49 G C -1.296 173.822 174.900 0.363 0.000 1.349 49 G CA -0.239 45.057 45.100 0.326 0.000 0.792 49 G HN 0.059 nan 8.290 nan 0.000 0.481 50 V N -2.731 117.380 119.914 0.328 0.000 3.158 50 V HA 0.931 5.052 4.120 0.002 0.000 0.311 50 V C -0.320 175.893 176.094 0.198 0.000 1.181 50 V CA -1.110 61.345 62.300 0.257 0.000 1.054 50 V CB 2.031 33.957 31.823 0.170 0.000 1.085 50 V HN 1.102 nan 8.190 nan 0.000 0.446 51 M N 2.020 121.709 119.600 0.148 0.000 2.457 51 M HA 0.847 5.328 4.480 0.002 0.000 0.300 51 M C -2.116 174.218 176.300 0.057 0.000 1.141 51 M CA -0.691 54.653 55.300 0.072 0.000 0.901 51 M CB 2.139 34.776 32.600 0.061 0.000 1.687 51 M HN 0.848 nan 8.290 nan 0.000 0.449 52 V N 3.730 123.655 119.914 0.019 0.000 2.971 52 V HA 0.481 4.602 4.120 0.002 0.000 0.309 52 V C -1.367 174.686 176.094 -0.069 0.000 1.130 52 V CA -0.626 61.693 62.300 0.032 0.000 0.964 52 V CB 2.592 34.475 31.823 0.100 0.000 1.029 52 V HN 0.915 nan 8.190 nan 0.000 0.427 53 D N 3.679 123.994 120.400 -0.141 0.000 2.308 53 D HA 0.311 4.952 4.640 0.002 0.000 0.251 53 D C -0.562 175.476 176.300 -0.437 0.000 1.127 53 D CA 0.103 53.792 54.000 -0.517 0.000 0.876 53 D CB 2.093 42.221 40.800 -1.120 0.000 1.176 53 D HN 0.333 nan 8.370 nan 0.000 0.446 54 V N 3.705 123.292 119.914 -0.544 0.000 2.239 54 V HA 0.112 4.233 4.120 0.002 0.000 0.267 54 V C -0.362 175.532 176.094 -0.333 0.000 1.056 54 V CA -0.916 61.070 62.300 -0.522 0.000 0.830 54 V CB -0.221 31.309 31.823 -0.490 0.000 1.090 54 V HN 0.453 nan 8.190 nan 0.000 0.459 55 W N 3.332 124.626 121.300 -0.009 0.000 2.381 55 W HA 0.127 4.789 4.660 0.004 0.000 0.321 55 W C 1.067 177.651 176.519 0.109 0.000 1.407 55 W CA -0.197 57.153 57.345 0.007 0.000 1.274 55 W CB 0.416 29.905 29.460 0.048 0.000 1.310 55 W HN 0.794 nan 8.180 nan 0.000 0.551 56 W N 3.585 124.894 121.300 0.015 0.000 2.350 56 W HA -0.130 4.533 4.660 0.004 0.000 0.289 56 W C 1.850 178.450 176.519 0.134 0.000 1.215 56 W CA 2.032 59.347 57.345 -0.049 0.000 1.236 56 W CB -0.716 28.618 29.460 -0.211 0.000 1.130 56 W HN 0.398 nan 8.180 nan 0.000 0.541 57 G N 0.297 109.129 108.800 0.052 0.000 2.534 57 G HA2 -0.153 3.808 3.960 0.002 0.000 0.217 57 G HA3 -0.153 3.808 3.960 0.002 0.000 0.217 57 G C 1.495 176.396 174.900 0.001 0.000 1.128 57 G CA 1.054 46.074 45.100 -0.135 0.000 0.784 57 G HN 0.374 nan 8.290 nan 0.000 0.542 58 I N 0.370 121.029 120.570 0.148 0.000 2.385 58 I HA 0.016 4.187 4.170 0.002 0.000 0.244 58 I C 2.334 178.545 176.117 0.157 0.000 1.089 58 I CA 0.149 61.548 61.300 0.165 0.000 1.410 58 I CB -0.031 38.142 38.000 0.289 0.000 1.117 58 I HN -0.005 nan 8.210 nan 0.000 0.429 59 I N 0.716 121.402 120.570 0.194 0.000 2.163 59 I HA -0.234 3.937 4.170 0.002 0.000 0.240 59 I C 1.878 178.086 176.117 0.152 0.000 1.081 59 I CA 1.648 62.993 61.300 0.075 0.000 1.353 59 I CB -1.021 36.943 38.000 -0.059 0.000 1.054 59 I HN 0.315 nan 8.210 nan 0.000 0.407 60 E N 0.912 121.317 120.200 0.342 0.000 2.542 60 E HA 0.037 4.388 4.350 0.002 0.000 0.224 60 E C 1.510 178.282 176.600 0.287 0.000 1.110 60 E CA -0.234 56.381 56.400 0.359 0.000 1.350 60 E CB 0.172 30.312 29.700 0.733 0.000 1.302 60 E HN 0.157 nan 8.360 nan 0.000 0.435 61 L N 0.931 122.245 121.223 0.151 0.000 2.027 61 L HA -0.093 4.248 4.340 0.002 0.000 0.206 61 L C 1.943 178.924 176.870 0.184 0.000 1.074 61 L CA 1.870 56.782 54.840 0.120 0.000 0.745 61 L CB -0.123 41.970 42.059 0.056 0.000 0.898 61 L HN 0.071 nan 8.230 nan 0.000 0.433 62 K N -0.770 119.688 120.400 0.096 0.000 2.147 62 K HA 0.105 4.426 4.320 0.002 0.000 0.205 62 K C 0.682 177.273 176.600 -0.015 0.000 1.049 62 K CA 0.787 57.099 56.287 0.042 0.000 0.936 62 K CB -0.149 32.345 32.500 -0.011 0.000 0.722 62 K HN 0.568 nan 8.250 nan 0.000 0.446 63 G N -0.400 108.313 108.800 -0.144 0.000 2.313 63 G HA2 0.128 4.089 3.960 0.002 0.000 0.296 63 G HA3 0.128 4.089 3.960 0.002 0.000 0.296 63 G C -3.175 171.184 174.900 -0.902 0.000 1.356 63 G CA -1.194 43.550 45.100 -0.592 0.000 0.833 63 G HN -0.291 nan 8.290 nan 0.000 0.552 64 P HA 0.226 nan 4.420 nan 0.000 0.261 64 P C 0.057 177.055 177.300 -0.503 0.000 1.183 64 P CA 0.624 63.159 63.100 -0.942 0.000 0.761 64 P CB 0.335 31.528 31.700 -0.845 0.000 0.785 65 K N 0.574 120.698 120.400 -0.460 0.000 3.130 65 K HA -0.226 4.095 4.320 0.002 0.000 0.282 65 K C -0.087 176.066 176.600 -0.745 0.000 1.145 65 K CA 0.734 56.586 56.287 -0.726 0.000 0.831 65 K CB -1.158 31.197 32.500 -0.242 0.000 1.226 65 K HN 0.551 nan 8.250 nan 0.000 0.478 66 Q N 0.880 120.334 119.800 -0.576 0.000 2.835 66 Q HA 0.122 4.463 4.340 0.002 0.000 0.235 66 Q C -0.819 175.016 176.000 -0.275 0.000 1.313 66 Q CA 0.141 55.752 55.803 -0.320 0.000 1.053 66 Q CB 0.075 28.694 28.738 -0.198 0.000 1.443 66 Q HN 0.179 nan 8.270 nan 0.000 0.576 67 Y N 0.438 120.729 120.300 -0.014 0.000 2.308 67 Y HA 0.258 4.809 4.550 0.002 0.000 0.329 67 Y C 0.520 176.275 175.900 -0.242 0.000 1.111 67 Y CA -1.125 56.854 58.100 -0.201 0.000 1.179 67 Y CB 0.923 39.225 38.460 -0.264 0.000 1.201 67 Y HN 0.212 nan 8.280 nan 0.000 0.483 68 D N 2.367 122.663 120.400 -0.174 0.000 2.471 68 D HA 0.186 4.827 4.640 0.002 0.000 0.245 68 D C -0.891 175.351 176.300 -0.097 0.000 1.116 68 D CA -0.787 53.181 54.000 -0.054 0.000 0.853 68 D CB 0.458 41.276 40.800 0.030 0.000 1.123 68 D HN 0.601 nan 8.370 nan 0.000 0.540 69 W N 2.830 124.243 121.300 0.189 0.000 3.220 69 W HA 0.221 4.883 4.660 0.004 0.000 0.328 69 W C 1.905 178.537 176.519 0.189 0.000 1.205 69 W CA -0.534 56.919 57.345 0.179 0.000 1.773 69 W CB 0.510 30.024 29.460 0.090 0.000 1.086 69 W HN 0.294 nan 8.180 nan 0.000 0.622 70 R N 0.887 121.586 120.500 0.332 0.000 2.073 70 R HA -0.153 4.188 4.340 0.002 0.000 0.234 70 R C 2.430 178.869 176.300 0.232 0.000 1.134 70 R CA 2.030 58.283 56.100 0.256 0.000 0.952 70 R CB -0.836 29.577 30.300 0.187 0.000 0.850 70 R HN 0.133 nan 8.270 nan 0.000 0.433 71 A N -0.458 122.489 122.820 0.211 0.000 1.969 71 A HA -0.144 4.177 4.320 0.002 0.000 0.218 71 A C 1.787 179.367 177.584 -0.006 0.000 1.169 71 A CA 1.071 53.187 52.037 0.131 0.000 0.635 71 A CB -0.574 18.488 19.000 0.103 0.000 0.810 71 A HN 0.347 nan 8.150 nan 0.000 0.445 72 Y N -0.108 120.266 120.300 0.123 0.000 2.293 72 Y HA -0.105 4.446 4.550 0.002 0.000 0.291 72 Y C 2.638 178.540 175.900 0.004 0.000 1.137 72 Y CA 1.492 59.634 58.100 0.070 0.000 1.202 72 Y CB -0.107 38.508 38.460 0.258 0.000 0.990 72 Y HN 0.231 nan 8.280 nan 0.000 0.537 73 R N -0.813 119.827 120.500 0.234 0.000 2.081 73 R HA -0.139 4.202 4.340 0.002 0.000 0.235 73 R C 2.298 178.663 176.300 0.108 0.000 1.131 73 R CA 1.596 57.809 56.100 0.189 0.000 0.960 73 R CB -0.476 29.998 30.300 0.290 0.000 0.856 73 R HN 0.192 nan 8.270 nan 0.000 0.436 74 S N 1.299 117.068 115.700 0.116 0.000 2.399 74 S HA -0.086 4.385 4.470 0.002 0.000 0.231 74 S C 1.844 176.467 174.600 0.037 0.000 1.022 74 S CA 0.717 59.010 58.200 0.155 0.000 0.983 74 S CB -0.133 63.243 63.200 0.293 0.000 0.803 74 S HN 0.272 nan 8.310 nan 0.000 0.480 75 L N 0.732 121.760 121.223 -0.326 0.000 2.005 75 L HA -0.086 4.255 4.340 0.002 0.000 0.207 75 L C 2.035 178.728 176.870 -0.296 0.000 1.072 75 L CA 1.344 55.815 54.840 -0.615 0.000 0.744 75 L CB -0.401 41.151 42.059 -0.845 0.000 0.895 75 L HN 0.283 nan 8.230 nan 0.000 0.433 76 L N -0.006 121.013 121.223 -0.339 0.000 2.079 76 L HA -0.267 4.074 4.340 0.002 0.000 0.210 76 L C 2.554 179.133 176.870 -0.486 0.000 1.081 76 L CA 1.632 56.145 54.840 -0.546 0.000 0.752 76 L CB -0.912 40.495 42.059 -1.088 0.000 0.896 76 L HN 0.353 nan 8.230 nan 0.000 0.433 77 Q N -0.556 119.091 119.800 -0.256 0.000 2.061 77 Q HA -0.228 4.113 4.340 0.002 0.000 0.204 77 Q C 2.177 178.230 176.000 0.088 0.000 0.984 77 Q CA 1.856 57.721 55.803 0.103 0.000 0.846 77 Q CB -0.543 28.329 28.738 0.223 0.000 0.902 77 Q HN 0.390 nan 8.270 nan 0.000 0.421 78 L N -0.620 120.653 121.223 0.083 0.000 2.083 78 L HA -0.096 4.245 4.340 0.002 0.000 0.209 78 L C 2.053 178.969 176.870 0.077 0.000 1.083 78 L CA 1.409 56.319 54.840 0.115 0.000 0.752 78 L CB -0.545 41.639 42.059 0.209 0.000 0.899 78 L HN 0.165 nan 8.230 nan 0.000 0.433 79 V N -0.337 119.592 119.914 0.026 0.000 2.343 79 V HA -0.339 3.782 4.120 0.002 0.000 0.247 79 V C 2.572 178.699 176.094 0.055 0.000 1.051 79 V CA 2.084 64.404 62.300 0.033 0.000 1.036 79 V CB -0.690 31.132 31.823 -0.002 0.000 0.654 79 V HN 0.659 nan 8.190 nan 0.000 0.451 80 Q N -0.008 119.825 119.800 0.055 0.000 2.084 80 Q HA -0.254 4.087 4.340 0.002 0.000 0.202 80 Q C 2.204 178.265 176.000 0.102 0.000 0.978 80 Q CA 2.008 57.873 55.803 0.103 0.000 0.844 80 Q CB -0.094 28.746 28.738 0.169 0.000 0.898 80 Q HN 0.727 nan 8.270 nan 0.000 0.426 81 E N -0.667 119.592 120.200 0.098 0.000 2.153 81 E HA -0.172 4.179 4.350 0.002 0.000 0.194 81 E C 1.770 178.413 176.600 0.073 0.000 0.988 81 E CA 1.141 57.593 56.400 0.086 0.000 0.811 81 E CB 0.016 29.767 29.700 0.086 0.000 0.746 81 E HN 0.403 nan 8.360 nan 0.000 0.466 82 C N 0.202 119.545 119.300 0.071 0.000 2.576 82 C HA 0.222 4.683 4.460 0.002 0.000 0.267 82 C C 1.566 176.589 174.990 0.054 0.000 1.364 82 C CA 0.396 59.450 59.018 0.059 0.000 1.723 82 C CB -1.111 26.666 27.740 0.061 0.000 1.778 82 C HN 0.681 nan 8.230 nan 0.000 0.572 83 G N 0.743 109.585 108.800 0.069 0.000 2.160 83 G HA2 -0.230 3.731 3.960 0.002 0.000 0.244 83 G HA3 -0.230 3.731 3.960 0.002 0.000 0.244 83 G C -0.279 174.672 174.900 0.087 0.000 1.022 83 G CA -0.063 45.084 45.100 0.078 0.000 0.741 83 G HN 0.520 nan 8.290 nan 0.000 0.508 84 L N 0.677 121.956 121.223 0.094 0.000 2.342 84 L HA 0.735 5.076 4.340 0.002 0.000 0.271 84 L C 1.223 178.181 176.870 0.148 0.000 1.008 84 L CA -0.538 54.372 54.840 0.116 0.000 0.818 84 L CB 1.972 44.092 42.059 0.103 0.000 1.296 84 L HN 0.339 nan 8.230 nan 0.000 0.427 85 T N -0.234 114.440 114.554 0.200 0.000 2.810 85 T HA 0.648 4.999 4.350 0.002 0.000 0.277 85 T C -0.598 174.221 174.700 0.199 0.000 0.973 85 T CA -0.673 61.549 62.100 0.205 0.000 0.949 85 T CB 1.587 70.611 68.868 0.258 0.000 1.075 85 T HN 0.381 nan 8.240 nan 0.000 0.537 86 L N 0.083 121.394 121.223 0.146 0.000 2.436 86 L HA 0.442 4.783 4.340 0.002 0.000 0.268 86 L C -1.048 175.837 176.870 0.025 0.000 0.974 86 L CA -0.566 54.331 54.840 0.095 0.000 0.826 86 L CB 2.224 44.318 42.059 0.059 0.000 1.291 86 L HN 0.752 nan 8.230 nan 0.000 0.406 87 Q N 3.723 123.502 119.800 -0.034 0.000 2.290 87 Q HA 0.734 5.075 4.340 0.002 0.000 0.259 87 Q C -0.741 175.207 176.000 -0.087 0.000 0.941 87 Q CA -0.621 55.115 55.803 -0.111 0.000 0.912 87 Q CB 1.921 30.541 28.738 -0.197 0.000 1.244 87 Q HN 0.735 nan 8.270 nan 0.000 0.441 88 A N 4.012 126.756 122.820 -0.126 0.000 2.288 88 A HA 0.581 4.902 4.320 0.002 0.000 0.320 88 A C -0.497 176.925 177.584 -0.270 0.000 1.217 88 A CA -0.639 51.292 52.037 -0.177 0.000 0.840 88 A CB 0.431 19.310 19.000 -0.202 0.000 1.179 88 A HN 0.771 nan 8.150 nan 0.000 0.504 89 I N 3.414 123.815 120.570 -0.281 0.000 2.331 89 I HA 0.192 4.363 4.170 0.002 0.000 0.292 89 I C -0.067 175.798 176.117 -0.420 0.000 0.998 89 I CA -0.412 60.702 61.300 -0.311 0.000 1.267 89 I CB 1.456 39.290 38.000 -0.276 0.000 1.386 89 I HN 0.506 nan 8.210 nan 0.000 0.476 90 M N 5.226 124.573 119.600 -0.422 0.000 2.775 90 M HA 0.146 4.627 4.480 0.002 0.000 0.313 90 M C -0.113 175.694 176.300 -0.823 0.000 1.429 90 M CA 0.219 55.171 55.300 -0.579 0.000 1.494 90 M CB -0.431 31.933 32.600 -0.393 0.000 1.274 90 M HN 0.408 nan 8.290 nan 0.000 0.491 91 S N 3.385 118.634 115.700 -0.752 0.000 2.485 91 S HA 0.324 4.795 4.470 0.002 0.000 0.312 91 S C 0.288 174.605 174.600 -0.472 0.000 1.102 91 S CA -0.413 57.416 58.200 -0.618 0.000 1.066 91 S CB -0.337 62.224 63.200 -1.066 0.000 1.102 91 S HN 0.402 nan 8.310 nan 0.000 0.519 92 F N 3.421 123.404 119.950 0.056 0.000 2.798 92 F HA 0.206 4.734 4.527 0.002 0.000 0.291 92 F C 1.415 177.540 175.800 0.542 0.000 1.174 92 F CA -0.544 57.542 58.000 0.143 0.000 1.392 92 F CB -0.214 38.561 39.000 -0.376 0.000 0.966 92 F HN 0.583 nan 8.300 nan 0.000 0.509 93 H N -1.652 117.759 119.070 0.568 0.000 2.908 93 H HA 0.398 4.955 4.556 0.002 0.000 0.350 93 H C -0.858 174.769 175.328 0.498 0.000 1.217 93 H CA -1.222 55.154 56.048 0.548 0.000 1.168 93 H CB 0.926 30.933 29.762 0.409 0.000 1.891 93 H HN 0.137 nan 8.280 nan 0.000 0.566 94 Q N 0.737 120.773 119.800 0.394 0.000 2.288 94 Q HA 0.302 4.643 4.340 0.002 0.000 0.254 94 Q C -0.852 175.183 176.000 0.059 0.000 0.932 94 Q CA -0.542 55.345 55.803 0.139 0.000 0.902 94 Q CB 0.870 29.666 28.738 0.097 0.000 1.203 94 Q HN 0.584 nan 8.270 nan 0.000 0.415 95 C N 4.741 123.808 119.300 -0.387 0.000 2.369 95 C HA 0.728 5.190 4.460 0.002 0.000 0.358 95 C C 1.150 175.993 174.990 -0.245 0.000 1.274 95 C CA 0.971 59.678 59.018 -0.519 0.000 1.935 95 C CB -0.949 26.024 27.740 -1.277 0.000 2.431 95 C HN 1.112 nan 8.230 nan 0.000 0.545 96 G N 4.070 112.814 108.800 -0.094 0.000 2.583 96 G HA2 0.214 4.175 3.960 0.002 0.000 0.292 96 G HA3 0.214 4.175 3.960 0.002 0.000 0.292 96 G C 1.047 175.918 174.900 -0.049 0.000 1.203 96 G CA 0.922 45.986 45.100 -0.061 0.000 0.987 96 G HN 2.600 nan 8.290 nan 0.000 0.554 97 G N -1.345 107.420 108.800 -0.058 0.000 2.175 97 G HA2 -0.218 3.743 3.960 0.002 0.000 0.244 97 G HA3 -0.218 3.743 3.960 0.002 0.000 0.244 97 G C 0.126 175.005 174.900 -0.034 0.000 0.982 97 G CA 1.209 46.279 45.100 -0.050 0.000 0.641 97 G HN 1.426 nan 8.290 nan 0.000 0.527 98 N N -0.806 117.879 118.700 -0.024 0.000 2.477 98 N HA 0.558 5.299 4.740 0.002 0.000 0.284 98 N C 0.159 175.660 175.510 -0.016 0.000 1.182 98 N CA -0.769 52.272 53.050 -0.016 0.000 0.949 98 N CB 1.946 40.430 38.487 -0.004 0.000 1.204 98 N HN 0.032 nan 8.380 nan 0.000 0.526 99 V N 1.329 121.235 119.914 -0.013 0.000 2.493 99 V HA 0.230 4.351 4.120 0.002 0.000 0.292 99 V C 1.348 177.436 176.094 -0.010 0.000 1.016 99 V CA 1.306 63.598 62.300 -0.012 0.000 1.097 99 V CB -0.173 31.644 31.823 -0.011 0.000 0.947 99 V HN 1.097 nan 8.190 nan 0.000 0.479 100 G N 3.889 112.682 108.800 -0.012 0.000 2.218 100 G HA2 -0.173 3.788 3.960 0.002 0.000 0.216 100 G HA3 -0.173 3.788 3.960 0.002 0.000 0.216 100 G C -0.054 174.839 174.900 -0.011 0.000 0.994 100 G CA -0.118 44.975 45.100 -0.010 0.000 0.637 100 G HN 0.631 nan 8.290 nan 0.000 0.505 101 D N 0.986 121.378 120.400 -0.014 0.000 2.348 101 D HA 0.441 5.082 4.640 0.002 0.000 0.253 101 D C 2.191 178.476 176.300 -0.025 0.000 1.161 101 D CA 0.126 54.115 54.000 -0.019 0.000 0.876 101 D CB 0.834 41.618 40.800 -0.026 0.000 1.160 101 D HN 0.455 nan 8.370 nan 0.000 0.459 102 I N 0.951 121.508 120.570 -0.021 0.000 2.090 102 I HA -0.143 4.028 4.170 0.002 0.000 0.236 102 I C 1.116 177.211 176.117 -0.037 0.000 1.064 102 I CA 0.832 62.119 61.300 -0.022 0.000 1.324 102 I CB -0.371 37.623 38.000 -0.009 0.000 1.044 102 I HN 0.114 nan 8.210 nan 0.000 0.399 103 V N 2.921 122.804 119.914 -0.051 0.000 2.448 103 V HA 0.466 4.587 4.120 0.002 0.000 0.295 103 V C -1.347 174.665 176.094 -0.137 0.000 1.025 103 V CA -0.479 61.768 62.300 -0.088 0.000 0.859 103 V CB 1.336 33.111 31.823 -0.079 0.000 0.988 103 V HN 0.380 nan 8.190 nan 0.000 0.431 104 N N 7.201 125.811 118.700 -0.149 0.000 2.524 104 N HA 0.509 5.250 4.740 0.002 0.000 0.261 104 N C -1.186 174.193 175.510 -0.218 0.000 0.998 104 N CA -0.092 52.858 53.050 -0.167 0.000 0.915 104 N CB 2.042 40.465 38.487 -0.106 0.000 1.187 104 N HN 0.625 nan 8.380 nan 0.000 0.507 105 I N 3.105 123.473 120.570 -0.337 0.000 2.437 105 I HA 0.306 4.477 4.170 0.002 0.000 0.279 105 I C -2.299 173.658 176.117 -0.267 0.000 1.028 105 I CA -1.887 59.207 61.300 -0.345 0.000 1.142 105 I CB 1.923 39.567 38.000 -0.593 0.000 1.266 105 I HN 0.115 nan 8.210 nan 0.000 0.461 106 P HA 0.171 nan 4.420 nan 0.000 0.273 106 P C -0.078 177.133 177.300 -0.148 0.000 1.250 106 P CA -0.345 62.679 63.100 -0.127 0.000 0.793 106 P CB 0.492 32.125 31.700 -0.111 0.000 1.011 107 I N -2.547 117.936 120.570 -0.145 0.000 3.004 107 I HA 0.330 4.501 4.170 0.002 0.000 0.287 107 I C -2.276 173.511 176.117 -0.551 0.000 1.144 107 I CA -2.460 58.628 61.300 -0.354 0.000 1.353 107 I CB -0.723 37.123 38.000 -0.256 0.000 1.417 107 I HN 0.113 nan 8.210 nan 0.000 0.602 108 P HA -0.065 nan 4.420 nan 0.000 0.261 108 P C -0.044 176.943 177.300 -0.523 0.000 1.173 108 P CA 0.336 62.992 63.100 -0.740 0.000 0.760 108 P CB 0.533 31.555 31.700 -1.129 0.000 0.783 109 Q N 4.798 124.459 119.800 -0.231 0.000 2.197 109 Q HA -0.182 4.159 4.340 0.002 0.000 0.207 109 Q C 1.542 177.535 176.000 -0.012 0.000 0.984 109 Q CA 1.972 57.724 55.803 -0.084 0.000 0.869 109 Q CB -0.563 28.178 28.738 0.005 0.000 0.906 109 Q HN 0.691 nan 8.270 nan 0.000 0.426 110 W N -1.527 119.771 121.300 -0.004 0.000 2.425 110 W HA -0.013 4.646 4.660 -0.000 0.000 0.277 110 W C 1.187 177.774 176.519 0.113 0.000 1.231 110 W CA 0.791 58.176 57.345 0.066 0.000 1.248 110 W CB -0.706 28.795 29.460 0.069 0.000 1.117 110 W HN -0.010 nan 8.180 nan 0.000 0.568 111 V N 1.757 121.345 119.914 -0.542 0.000 2.407 111 V HA -0.260 3.861 4.120 0.002 0.000 0.245 111 V C 2.561 178.617 176.094 -0.063 0.000 1.041 111 V CA 1.268 63.317 62.300 -0.419 0.000 1.040 111 V CB -0.908 30.447 31.823 -0.782 0.000 0.671 111 V HN 0.015 nan 8.190 nan 0.000 0.455 112 L N 0.207 121.403 121.223 -0.045 0.000 2.127 112 L HA -0.166 4.175 4.340 0.002 0.000 0.211 112 L C 2.086 179.046 176.870 0.149 0.000 1.089 112 L CA 1.781 56.700 54.840 0.132 0.000 0.757 112 L CB -1.043 41.051 42.059 0.058 0.000 0.899 112 L HN 0.356 nan 8.230 nan 0.000 0.434 113 D N -0.769 119.700 120.400 0.116 0.000 2.144 113 D HA -0.118 4.523 4.640 0.002 0.000 0.200 113 D C 2.385 178.746 176.300 0.102 0.000 0.978 113 D CA 1.088 55.162 54.000 0.124 0.000 0.833 113 D CB 0.041 40.932 40.800 0.153 0.000 0.961 113 D HN 0.316 nan 8.370 nan 0.000 0.470 114 I N 1.027 121.659 120.570 0.103 0.000 2.286 114 I HA -0.160 4.011 4.170 0.002 0.000 0.248 114 I C 2.474 178.574 176.117 -0.028 0.000 1.115 114 I CA 1.232 62.542 61.300 0.016 0.000 1.392 114 I CB -0.330 37.680 38.000 0.018 0.000 1.065 114 I HN 0.006 nan 8.210 nan 0.000 0.418 115 G N 0.175 108.994 108.800 0.031 0.000 2.443 115 G HA2 -0.175 3.787 3.960 0.002 0.000 0.219 115 G HA3 -0.175 3.787 3.960 0.002 0.000 0.219 115 G C 1.492 176.474 174.900 0.137 0.000 1.131 115 G CA 0.285 45.420 45.100 0.058 0.000 0.775 115 G HN 0.309 nan 8.290 nan 0.000 0.547 116 E N 1.092 121.358 120.200 0.109 0.000 2.153 116 E HA -0.118 4.234 4.350 0.002 0.000 0.194 116 E C 2.778 179.296 176.600 -0.137 0.000 0.988 116 E CA 1.438 57.872 56.400 0.056 0.000 0.811 116 E CB -0.138 29.611 29.700 0.082 0.000 0.746 116 E HN 0.628 nan 8.360 nan 0.000 0.466 117 S N -0.549 115.072 115.700 -0.133 0.000 2.503 117 S HA 0.032 4.503 4.470 0.002 0.000 0.215 117 S C 0.771 175.238 174.600 -0.221 0.000 1.003 117 S CA -0.269 57.835 58.200 -0.159 0.000 0.910 117 S CB 0.018 63.170 63.200 -0.080 0.000 0.790 117 S HN 0.116 nan 8.310 nan 0.000 0.514 118 N N 0.066 118.630 118.700 -0.227 0.000 2.648 118 N HA 0.324 5.065 4.740 0.002 0.000 0.261 118 N C -0.193 175.246 175.510 -0.118 0.000 1.138 118 N CA -0.379 52.575 53.050 -0.161 0.000 0.804 118 N CB 0.532 38.949 38.487 -0.116 0.000 1.237 118 N HN 0.217 nan 8.380 nan 0.000 0.532 119 H N 0.660 119.789 119.070 0.099 0.000 2.518 119 H HA -0.050 4.507 4.556 0.001 0.000 0.289 119 H C 0.424 175.867 175.328 0.192 0.000 1.051 119 H CA 0.799 56.971 56.048 0.207 0.000 1.280 119 H CB 0.425 30.317 29.762 0.215 0.000 1.380 119 H HN 0.558 nan 8.280 nan 0.000 0.566 120 D N 1.041 121.575 120.400 0.222 0.000 2.352 120 D HA -0.029 4.612 4.640 0.002 0.000 0.232 120 D C 1.647 178.089 176.300 0.236 0.000 1.055 120 D CA 0.405 54.551 54.000 0.245 0.000 0.891 120 D CB 0.146 41.044 40.800 0.163 0.000 0.897 120 D HN 0.657 nan 8.370 nan 0.000 0.529 121 I N -3.187 117.365 120.570 -0.031 0.000 3.428 121 I HA 0.073 4.244 4.170 0.002 0.000 0.286 121 I C -0.103 175.829 176.117 -0.309 0.000 1.287 121 I CA 0.222 61.392 61.300 -0.217 0.000 1.396 121 I CB -0.145 37.643 38.000 -0.354 0.000 1.062 121 I HN -0.326 nan 8.210 nan 0.000 0.471 122 F N 0.421 120.458 119.950 0.144 0.000 2.458 122 F HA 0.500 5.028 4.527 0.001 0.000 0.330 122 F C 0.048 175.958 175.800 0.184 0.000 1.082 122 F CA -1.280 56.797 58.000 0.129 0.000 0.995 122 F CB 0.369 39.475 39.000 0.178 0.000 1.170 122 F HN -0.224 nan 8.300 nan 0.000 0.478 123 Y N 0.912 121.472 120.300 0.434 0.000 2.712 123 Y HA 0.211 4.762 4.550 0.002 0.000 0.333 123 Y C 0.744 176.854 175.900 0.350 0.000 1.225 123 Y CA 0.268 58.592 58.100 0.373 0.000 1.499 123 Y CB -0.016 38.654 38.460 0.350 0.000 1.288 123 Y HN 0.418 nan 8.280 nan 0.000 0.575 124 T N 4.970 119.843 114.554 0.532 0.000 2.881 124 T HA 0.273 4.624 4.350 0.002 0.000 0.290 124 T C -0.248 174.704 174.700 0.419 0.000 1.000 124 T CA -1.208 61.135 62.100 0.405 0.000 0.978 124 T CB 0.850 69.939 68.868 0.368 0.000 0.997 124 T HN 0.628 nan 8.240 nan 0.000 0.443 125 N N 2.055 120.927 118.700 0.288 0.000 2.431 125 N HA 0.258 4.999 4.740 0.002 0.000 0.289 125 N C 1.129 176.513 175.510 -0.210 0.000 1.277 125 N CA -0.886 52.275 53.050 0.185 0.000 0.972 125 N CB 0.617 39.182 38.487 0.131 0.000 1.143 125 N HN 0.481 nan 8.380 nan 0.000 0.578 126 R N -0.651 119.429 120.500 -0.699 0.000 2.120 126 R HA 0.014 4.355 4.340 0.002 0.000 0.234 126 R C 1.376 177.424 176.300 -0.419 0.000 1.123 126 R CA 1.267 56.760 56.100 -1.011 0.000 0.975 126 R CB -0.247 29.530 30.300 -0.871 0.000 0.866 126 R HN 0.626 nan 8.270 nan 0.000 0.446 127 S N -0.885 114.673 115.700 -0.236 0.000 2.555 127 S HA 0.045 4.516 4.470 0.002 0.000 0.230 127 S C 1.073 175.641 174.600 -0.053 0.000 0.978 127 S CA 0.871 59.004 58.200 -0.113 0.000 0.934 127 S CB 0.505 63.670 63.200 -0.058 0.000 0.766 127 S HN 0.719 nan 8.310 nan 0.000 0.533 128 G N 1.150 109.930 108.800 -0.032 0.000 2.141 128 G HA2 -0.231 3.730 3.960 0.002 0.000 0.242 128 G HA3 -0.231 3.730 3.960 0.002 0.000 0.242 128 G C 0.103 175.036 174.900 0.054 0.000 0.982 128 G CA 0.179 45.296 45.100 0.029 0.000 0.662 128 G HN 0.461 nan 8.290 nan 0.000 0.527 129 T N 1.215 115.809 114.554 0.068 0.000 2.851 129 T HA 0.533 4.884 4.350 0.002 0.000 0.298 129 T C 0.574 175.354 174.700 0.133 0.000 0.977 129 T CA -0.103 62.046 62.100 0.081 0.000 1.126 129 T CB 1.063 69.990 68.868 0.099 0.000 0.916 129 T HN 0.299 nan 8.240 nan 0.000 0.529 130 R N 3.046 123.603 120.500 0.094 0.000 2.234 130 R HA 0.267 4.608 4.340 0.002 0.000 0.324 130 R C 0.178 176.511 176.300 0.054 0.000 1.054 130 R CA -0.247 55.929 56.100 0.127 0.000 0.912 130 R CB 0.046 30.391 30.300 0.075 0.000 1.030 130 R HN 0.613 nan 8.270 nan 0.000 0.455 131 N N 1.427 120.214 118.700 0.146 0.000 2.425 131 N HA 0.114 4.855 4.740 0.002 0.000 0.268 131 N C -0.095 175.418 175.510 0.005 0.000 0.991 131 N CA -0.425 52.679 53.050 0.089 0.000 0.931 131 N CB 0.705 39.317 38.487 0.208 0.000 1.130 131 N HN 0.347 nan 8.380 nan 0.000 0.493 132 K N 1.972 122.241 120.400 -0.219 0.000 2.410 132 K HA 0.048 4.369 4.320 0.002 0.000 0.200 132 K C 0.393 177.012 176.600 0.032 0.000 1.023 132 K CA 0.176 56.212 56.287 -0.419 0.000 1.149 132 K CB 0.416 32.526 32.500 -0.651 0.000 0.859 132 K HN 0.647 nan 8.250 nan 0.000 0.514 133 E N -0.006 120.291 120.200 0.162 0.000 2.274 133 E HA -0.098 4.253 4.350 0.002 0.000 0.194 133 E C -0.480 176.388 176.600 0.446 0.000 0.996 133 E CA 0.841 57.395 56.400 0.256 0.000 0.840 133 E CB 0.179 30.020 29.700 0.236 0.000 0.772 133 E HN 0.154 nan 8.360 nan 0.000 0.491 134 Y N -0.984 119.509 120.300 0.322 0.000 2.662 134 Y HA 0.235 4.785 4.550 0.001 0.000 0.334 134 Y C -1.795 174.271 175.900 0.276 0.000 1.185 134 Y CA -1.226 57.074 58.100 0.333 0.000 1.074 134 Y CB 0.865 39.511 38.460 0.310 0.000 1.330 134 Y HN -0.259 nan 8.280 nan 0.000 0.458 135 L N 3.343 124.311 121.223 -0.424 0.000 2.319 135 L HA 0.319 4.660 4.340 0.002 0.000 0.280 135 L C 0.639 177.227 176.870 -0.471 0.000 1.099 135 L CA 0.236 54.867 54.840 -0.349 0.000 0.828 135 L CB 0.935 42.768 42.059 -0.377 0.000 1.150 135 L HN 0.767 nan 8.230 nan 0.000 0.442 136 T N 2.356 116.583 114.554 -0.544 0.000 2.946 136 T HA -0.006 4.345 4.350 0.002 0.000 0.311 136 T C 1.457 175.943 174.700 -0.357 0.000 1.063 136 T CA 0.418 62.009 62.100 -0.849 0.000 1.139 136 T CB 0.537 69.131 68.868 -0.457 0.000 0.994 136 T HN 0.509 nan 8.240 nan 0.000 0.547 137 V N 5.012 124.770 119.914 -0.261 0.000 2.688 137 V HA -0.014 4.107 4.120 0.002 0.000 0.256 137 V C 2.253 178.346 176.094 -0.001 0.000 1.084 137 V CA 2.665 64.921 62.300 -0.073 0.000 1.103 137 V CB -1.168 30.566 31.823 -0.148 0.000 0.688 137 V HN 1.071 nan 8.190 nan 0.000 0.480 138 G N -0.086 108.724 108.800 0.016 0.000 2.448 138 G HA2 -0.183 3.778 3.960 0.002 0.000 0.219 138 G HA3 -0.183 3.778 3.960 0.002 0.000 0.219 138 G C 1.368 176.151 174.900 -0.195 0.000 1.127 138 G CA 1.368 46.497 45.100 0.049 0.000 0.766 138 G HN 1.032 nan 8.290 nan 0.000 0.552 139 V N -2.536 117.221 119.914 -0.261 0.000 3.542 139 V HA 0.238 4.359 4.120 0.002 0.000 0.296 139 V C 1.430 177.442 176.094 -0.137 0.000 1.364 139 V CA 0.452 62.556 62.300 -0.327 0.000 1.118 139 V CB 0.297 31.972 31.823 -0.247 0.000 0.972 139 V HN -0.049 nan 8.190 nan 0.000 0.430 140 D N 2.830 123.179 120.400 -0.086 0.000 2.158 140 D HA -0.170 4.471 4.640 0.002 0.000 0.197 140 D C 1.250 177.505 176.300 -0.075 0.000 0.995 140 D CA 2.181 56.145 54.000 -0.059 0.000 0.846 140 D CB -0.202 40.623 40.800 0.041 0.000 0.941 140 D HN 0.715 nan 8.370 nan 0.000 0.456 141 N N -0.208 118.458 118.700 -0.056 0.000 2.291 141 N HA 0.061 4.802 4.740 0.002 0.000 0.244 141 N C -0.818 174.665 175.510 -0.045 0.000 1.216 141 N CA -0.190 52.836 53.050 -0.040 0.000 0.879 141 N CB 1.052 39.532 38.487 -0.012 0.000 1.167 141 N HN -0.095 nan 8.380 nan 0.000 0.515 142 E N 1.811 121.960 120.200 -0.086 0.000 2.146 142 E HA 0.158 4.509 4.350 0.002 0.000 0.282 142 E C -2.224 174.327 176.600 -0.082 0.000 0.989 142 E CA -1.969 54.361 56.400 -0.117 0.000 0.799 142 E CB 1.419 30.946 29.700 -0.288 0.000 1.088 142 E HN 0.128 nan 8.360 nan 0.000 0.397 143 P HA 0.154 nan 4.420 nan 0.000 0.212 143 P C 0.536 177.781 177.300 -0.091 0.000 1.816 143 P CA 0.094 63.176 63.100 -0.029 0.000 0.944 143 P CB -0.674 31.020 31.700 -0.010 0.000 1.896 144 I N -4.888 115.539 120.570 -0.238 0.000 3.976 144 I HA 0.360 4.531 4.170 0.002 0.000 0.337 144 I C -0.341 175.413 176.117 -0.605 0.000 1.359 144 I CA -0.420 60.623 61.300 -0.429 0.000 1.098 144 I CB -0.197 37.474 38.000 -0.550 0.000 1.027 144 I HN -0.270 nan 8.210 nan 0.000 0.394 145 F N 3.434 123.357 119.950 -0.044 0.000 2.318 145 F HA 0.462 4.990 4.527 0.001 0.000 0.356 145 F C 0.386 176.252 175.800 0.110 0.000 1.109 145 F CA -0.803 57.223 58.000 0.044 0.000 1.234 145 F CB -0.459 38.648 39.000 0.179 0.000 1.545 145 F HN 0.122 nan 8.300 nan 0.000 0.534 146 H N 1.389 120.565 119.070 0.177 0.000 2.527 146 H HA -0.209 4.348 4.556 0.002 0.000 0.321 146 H C 1.504 176.865 175.328 0.055 0.000 1.092 146 H CA 0.911 57.005 56.048 0.077 0.000 1.118 146 H CB -1.049 28.731 29.762 0.030 0.000 1.536 146 H HN 0.996 nan 8.280 nan 0.000 0.407 147 G N -0.351 108.511 108.800 0.102 0.000 2.217 147 G HA2 -0.306 3.655 3.960 0.002 0.000 0.246 147 G HA3 -0.306 3.655 3.960 0.002 0.000 0.246 147 G C 0.477 175.427 174.900 0.083 0.000 0.990 147 G CA 0.379 45.523 45.100 0.072 0.000 0.627 147 G HN 0.556 nan 8.290 nan 0.000 0.522 148 R N 1.038 121.625 120.500 0.144 0.000 2.598 148 R HA 0.601 4.942 4.340 0.002 0.000 0.279 148 R C 0.787 177.202 176.300 0.191 0.000 0.984 148 R CA 0.143 56.327 56.100 0.141 0.000 0.999 148 R CB 1.102 31.496 30.300 0.157 0.000 1.114 148 R HN 0.361 nan 8.270 nan 0.000 0.493 149 T N -1.586 113.019 114.554 0.085 0.000 2.874 149 T HA 0.283 4.634 4.350 0.002 0.000 0.281 149 T C 1.345 175.996 174.700 -0.082 0.000 0.994 149 T CA -0.310 61.827 62.100 0.063 0.000 1.015 149 T CB 1.587 70.439 68.868 -0.026 0.000 1.028 149 T HN 0.604 nan 8.240 nan 0.000 0.523 150 A N 1.005 123.693 122.820 -0.221 0.000 1.940 150 A HA 0.028 4.349 4.320 0.002 0.000 0.219 150 A C 2.286 179.211 177.584 -1.097 0.000 1.176 150 A CA 1.334 52.902 52.037 -0.781 0.000 0.631 150 A CB -1.051 17.535 19.000 -0.690 0.000 0.814 150 A HN 0.882 nan 8.150 nan 0.000 0.446 151 I N -0.603 119.609 120.570 -0.596 0.000 2.394 151 I HA -0.224 3.947 4.170 0.002 0.000 0.251 151 I C 2.360 178.289 176.117 -0.313 0.000 1.136 151 I CA 1.305 62.347 61.300 -0.429 0.000 1.425 151 I CB -0.418 37.481 38.000 -0.169 0.000 1.079 151 I HN 0.435 nan 8.210 nan 0.000 0.425 152 E N 1.034 121.098 120.200 -0.227 0.000 2.110 152 E HA -0.194 4.157 4.350 0.002 0.000 0.193 152 E C 2.274 178.809 176.600 -0.108 0.000 0.988 152 E CA 1.165 57.499 56.400 -0.110 0.000 0.804 152 E CB -0.039 29.637 29.700 -0.039 0.000 0.745 152 E HN 0.491 nan 8.360 nan 0.000 0.458 153 I N 0.413 120.837 120.570 -0.244 0.000 2.179 153 I HA -0.290 3.881 4.170 0.002 0.000 0.242 153 I C 1.995 178.001 176.117 -0.186 0.000 1.088 153 I CA 1.122 62.322 61.300 -0.167 0.000 1.357 153 I CB -0.277 37.511 38.000 -0.353 0.000 1.051 153 I HN 0.135 nan 8.210 nan 0.000 0.409 154 Y N -0.009 120.000 120.300 -0.484 0.000 2.200 154 Y HA -0.172 4.378 4.550 0.001 0.000 0.290 154 Y C 2.987 178.809 175.900 -0.131 0.000 1.137 154 Y CA 0.972 58.656 58.100 -0.692 0.000 1.163 154 Y CB -1.336 36.510 38.460 -1.024 0.000 0.988 154 Y HN 0.099 nan 8.280 nan 0.000 0.518 155 S N -0.104 115.624 115.700 0.046 0.000 2.356 155 S HA -0.172 4.299 4.470 0.002 0.000 0.223 155 S C 1.729 176.398 174.600 0.116 0.000 1.032 155 S CA 1.626 59.870 58.200 0.074 0.000 1.005 155 S CB -0.362 62.849 63.200 0.019 0.000 0.867 155 S HN 0.398 nan 8.310 nan 0.000 0.449 156 D N -0.268 120.221 120.400 0.149 0.000 2.117 156 D HA -0.102 4.539 4.640 0.002 0.000 0.197 156 D C 1.584 178.039 176.300 0.257 0.000 0.987 156 D CA 1.157 55.285 54.000 0.214 0.000 0.829 156 D CB -0.538 40.442 40.800 0.300 0.000 0.961 156 D HN 0.595 nan 8.370 nan 0.000 0.460 157 Y N 0.793 121.220 120.300 0.212 0.000 2.181 157 Y HA -0.178 4.373 4.550 0.001 0.000 0.288 157 Y C 2.363 178.370 175.900 0.179 0.000 1.146 157 Y CA 1.533 59.756 58.100 0.205 0.000 1.164 157 Y CB -0.116 38.604 38.460 0.433 0.000 0.982 157 Y HN -0.109 nan 8.280 nan 0.000 0.515 158 M N -0.350 119.448 119.600 0.330 0.000 2.200 158 M HA -0.182 4.299 4.480 0.002 0.000 0.265 158 M C 2.039 178.232 176.300 -0.179 0.000 1.066 158 M CA 1.624 57.010 55.300 0.143 0.000 1.127 158 M CB -0.232 32.497 32.600 0.215 0.000 1.379 158 M HN 0.113 nan 8.290 nan 0.000 0.420 159 K N -0.232 120.078 120.400 -0.149 0.000 2.057 159 K HA -0.137 4.184 4.320 0.002 0.000 0.207 159 K C 2.238 178.717 176.600 -0.202 0.000 1.049 159 K CA 1.685 57.849 56.287 -0.205 0.000 0.931 159 K CB -0.331 32.115 32.500 -0.090 0.000 0.714 159 K HN 0.165 nan 8.250 nan 0.000 0.440 160 S N 0.386 115.986 115.700 -0.166 0.000 2.383 160 S HA -0.141 4.330 4.470 0.002 0.000 0.227 160 S C 1.739 176.058 174.600 -0.468 0.000 1.026 160 S CA 0.781 58.861 58.200 -0.201 0.000 0.981 160 S CB -0.284 62.737 63.200 -0.298 0.000 0.818 160 S HN 0.333 nan 8.310 nan 0.000 0.472 161 F N 2.953 122.465 119.950 -0.731 0.000 2.102 161 F HA -0.022 4.506 4.527 0.001 0.000 0.298 161 F C 2.568 178.001 175.800 -0.610 0.000 1.105 161 F CA 1.945 59.290 58.000 -1.093 0.000 1.239 161 F CB -0.466 38.136 39.000 -0.665 0.000 0.991 161 F HN 0.103 nan 8.300 nan 0.000 0.474 162 R N 0.773 121.088 120.500 -0.308 0.000 2.091 162 R HA -0.190 4.151 4.340 0.002 0.000 0.238 162 R C 2.079 178.198 176.300 -0.303 0.000 1.136 162 R CA 2.257 58.193 56.100 -0.274 0.000 0.959 162 R CB -0.546 29.478 30.300 -0.460 0.000 0.856 162 R HN 0.453 nan 8.270 nan 0.000 0.437 163 E N -0.149 119.870 120.200 -0.302 0.000 2.046 163 E HA -0.091 4.260 4.350 0.002 0.000 0.190 163 E C 1.806 178.245 176.600 -0.268 0.000 0.982 163 E CA 0.967 57.231 56.400 -0.227 0.000 0.800 163 E CB -0.083 29.522 29.700 -0.157 0.000 0.756 163 E HN 0.403 nan 8.360 nan 0.000 0.449 164 N N -0.016 118.443 118.700 -0.401 0.000 2.459 164 N HA -0.047 4.694 4.740 0.002 0.000 0.181 164 N C 0.794 176.049 175.510 -0.426 0.000 1.046 164 N CA 0.755 53.566 53.050 -0.400 0.000 0.904 164 N CB 0.265 38.422 38.487 -0.549 0.000 0.964 164 N HN 0.174 nan 8.380 nan 0.000 0.444 165 M N 0.126 119.398 119.600 -0.547 0.000 2.576 165 M HA 0.151 4.632 4.480 0.002 0.000 0.322 165 M C 1.412 177.576 176.300 -0.226 0.000 1.184 165 M CA 0.070 55.145 55.300 -0.375 0.000 0.967 165 M CB -0.291 31.867 32.600 -0.737 0.000 1.372 165 M HN -0.041 nan 8.290 nan 0.000 0.509 166 S N 1.049 116.614 115.700 -0.226 0.000 2.400 166 S HA -0.174 4.297 4.470 0.002 0.000 0.232 166 S C 1.399 175.909 174.600 -0.150 0.000 1.025 166 S CA 1.684 59.794 58.200 -0.150 0.000 0.993 166 S CB -0.531 62.589 63.200 -0.134 0.000 0.808 166 S HN 0.563 nan 8.310 nan 0.000 0.478 167 D N 1.336 121.583 120.400 -0.255 0.000 2.144 167 D HA -0.117 4.524 4.640 0.002 0.000 0.200 167 D C 1.461 177.559 176.300 -0.337 0.000 0.978 167 D CA 0.777 54.580 54.000 -0.329 0.000 0.833 167 D CB -0.808 39.708 40.800 -0.473 0.000 0.961 167 D HN 0.485 nan 8.370 nan 0.000 0.470 168 F N 0.635 120.544 119.950 -0.070 0.000 2.325 168 F HA 0.166 4.694 4.527 0.001 0.000 0.299 168 F C 2.476 178.265 175.800 -0.019 0.000 1.090 168 F CA 0.310 58.287 58.000 -0.038 0.000 1.392 168 F CB -0.441 38.530 39.000 -0.049 0.000 1.053 168 F HN -0.091 nan 8.300 nan 0.000 0.521 169 L N -0.421 120.869 121.223 0.112 0.000 2.072 169 L HA -0.148 4.193 4.340 0.002 0.000 0.205 169 L C 2.345 179.250 176.870 0.058 0.000 1.079 169 L CA 1.307 56.203 54.840 0.093 0.000 0.752 169 L CB -0.521 41.589 42.059 0.085 0.000 0.906 169 L HN 0.090 nan 8.230 nan 0.000 0.436 170 E N -0.123 120.086 120.200 0.014 0.000 2.051 170 E HA -0.199 4.152 4.350 0.002 0.000 0.192 170 E C 2.064 178.672 176.600 0.013 0.000 0.991 170 E CA 1.580 57.981 56.400 0.001 0.000 0.799 170 E CB -0.040 29.640 29.700 -0.033 0.000 0.748 170 E HN 0.445 nan 8.360 nan 0.000 0.449 171 S N -0.503 115.206 115.700 0.016 0.000 2.660 171 S HA 0.083 4.554 4.470 0.002 0.000 0.228 171 S C 1.430 176.071 174.600 0.069 0.000 0.966 171 S CA 0.410 58.631 58.200 0.036 0.000 0.940 171 S CB 0.095 63.317 63.200 0.037 0.000 0.773 171 S HN 0.396 nan 8.310 nan 0.000 0.535 172 G N 0.695 109.541 108.800 0.077 0.000 2.198 172 G HA2 -0.264 3.697 3.960 0.002 0.000 0.260 172 G HA3 -0.264 3.697 3.960 0.002 0.000 0.260 172 G C 0.342 175.308 174.900 0.110 0.000 1.025 172 G CA 0.422 45.572 45.100 0.083 0.000 0.769 172 G HN 0.615 nan 8.290 nan 0.000 0.507 173 L N -0.115 121.193 121.223 0.142 0.000 2.072 173 L HA 0.383 4.724 4.340 0.002 0.000 0.205 173 L C 1.612 178.554 176.870 0.120 0.000 1.079 173 L CA 1.350 56.277 54.840 0.145 0.000 0.752 173 L CB 0.047 42.214 42.059 0.179 0.000 0.906 173 L HN 0.385 nan 8.230 nan 0.000 0.436 174 I N 0.528 121.166 120.570 0.114 0.000 2.322 174 I HA 0.025 4.196 4.170 0.002 0.000 0.292 174 I C 1.071 177.225 176.117 0.061 0.000 1.060 174 I CA -0.343 61.007 61.300 0.082 0.000 1.309 174 I CB 0.905 38.965 38.000 0.100 0.000 1.415 174 I HN 0.120 nan 8.210 nan 0.000 0.492 175 I N 4.421 125.024 120.570 0.055 0.000 2.193 175 I HA -0.108 4.063 4.170 0.002 0.000 0.240 175 I C 0.669 176.797 176.117 0.018 0.000 1.084 175 I CA 1.465 62.803 61.300 0.065 0.000 1.365 175 I CB -0.951 37.091 38.000 0.069 0.000 1.064 175 I HN 0.709 nan 8.210 nan 0.000 0.410 176 D N -0.860 119.509 120.400 -0.052 0.000 2.609 176 D HA 0.401 5.042 4.640 0.002 0.000 0.239 176 D C -0.812 175.376 176.300 -0.187 0.000 1.229 176 D CA -0.594 53.344 54.000 -0.104 0.000 0.808 176 D CB 1.745 42.510 40.800 -0.059 0.000 1.448 176 D HN -0.206 nan 8.370 nan 0.000 0.433 177 I N 1.086 121.488 120.570 -0.279 0.000 2.354 177 I HA 0.285 4.456 4.170 0.002 0.000 0.286 177 I C -0.103 175.854 176.117 -0.266 0.000 1.007 177 I CA -0.469 60.601 61.300 -0.383 0.000 1.167 177 I CB 0.836 38.385 38.000 -0.752 0.000 1.320 177 I HN 0.632 nan 8.210 nan 0.000 0.458 178 E N 5.851 125.918 120.200 -0.221 0.000 2.167 178 E HA 0.362 4.713 4.350 0.002 0.000 0.284 178 E C -0.804 175.701 176.600 -0.159 0.000 1.016 178 E CA -0.494 55.809 56.400 -0.161 0.000 0.817 178 E CB 1.733 31.351 29.700 -0.137 0.000 1.080 178 E HN 0.474 nan 8.360 nan 0.000 0.397 179 V N 3.431 123.279 119.914 -0.110 0.000 2.370 179 V HA 0.638 4.760 4.120 0.002 0.000 0.279 179 V C 0.348 176.415 176.094 -0.045 0.000 1.029 179 V CA -0.213 62.050 62.300 -0.062 0.000 0.870 179 V CB 1.029 32.852 31.823 0.001 0.000 0.984 179 V HN 0.708 nan 8.190 nan 0.000 0.451 180 G N 4.927 113.709 108.800 -0.031 0.000 2.313 180 G HA2 0.387 4.348 3.960 0.002 0.000 0.250 180 G HA3 0.387 4.348 3.960 0.002 0.000 0.250 180 G C -0.013 174.920 174.900 0.055 0.000 1.281 180 G CA -0.251 44.856 45.100 0.012 0.000 0.917 180 G HN 0.812 nan 8.290 nan 0.000 0.501 181 L N 1.972 123.152 121.223 -0.072 0.000 3.016 181 L HA 0.459 4.800 4.340 0.002 0.000 0.267 181 L C 1.150 177.827 176.870 -0.322 0.000 1.182 181 L CA 0.641 55.451 54.840 -0.050 0.000 0.997 181 L CB 0.057 42.102 42.059 -0.023 0.000 1.354 181 L HN 0.867 nan 8.230 nan 0.000 0.569 182 G N -1.680 106.650 108.800 -0.784 0.000 2.348 182 G HA2 0.332 4.293 3.960 0.002 0.000 0.296 182 G HA3 0.332 4.293 3.960 0.002 0.000 0.296 182 G C -3.101 171.290 174.900 -0.848 0.000 1.258 182 G CA -0.637 43.670 45.100 -1.322 0.000 0.868 182 G HN -0.269 nan 8.290 nan 0.000 0.488 183 P HA 0.334 nan 4.420 nan 0.000 0.264 183 P C 0.663 177.759 177.300 -0.341 0.000 1.183 183 P CA 1.874 64.840 63.100 -0.222 0.000 0.763 183 P CB 1.074 32.674 31.700 -0.167 0.000 0.807 184 A N 3.568 126.185 122.820 -0.339 0.000 2.829 184 A HA -0.122 4.199 4.320 0.002 0.000 0.267 184 A C 1.627 178.768 177.584 -0.738 0.000 1.370 184 A CA 1.638 53.438 52.037 -0.395 0.000 0.900 184 A CB -2.439 16.460 19.000 -0.169 0.000 1.044 184 A HN 1.070 nan 8.150 nan 0.000 0.691 185 G N -2.140 105.942 108.800 -1.196 0.000 2.184 185 G HA2 -0.270 3.691 3.960 0.002 0.000 0.264 185 G HA3 -0.270 3.691 3.960 0.002 0.000 0.264 185 G C -0.143 174.573 174.900 -0.307 0.000 0.975 185 G CA 1.052 45.778 45.100 -0.624 0.000 0.642 185 G HN 1.244 nan 8.290 nan 0.000 0.536 186 E N -0.485 119.543 120.200 -0.288 0.000 2.266 186 E HA 0.523 4.875 4.350 0.002 0.000 0.277 186 E C 0.018 176.523 176.600 -0.159 0.000 1.018 186 E CA -0.988 55.323 56.400 -0.148 0.000 0.840 186 E CB 1.640 31.293 29.700 -0.078 0.000 1.082 186 E HN 0.172 nan 8.360 nan 0.000 0.395 187 L N 5.013 126.208 121.223 -0.046 0.000 2.462 187 L HA 0.170 4.511 4.340 0.002 0.000 0.283 187 L C -0.382 176.450 176.870 -0.063 0.000 1.166 187 L CA 0.758 55.571 54.840 -0.044 0.000 0.964 187 L CB -0.998 41.095 42.059 0.056 0.000 1.294 187 L HN 0.582 nan 8.230 nan 0.000 0.449 188 R N 1.986 122.309 120.500 -0.294 0.000 2.780 188 R HA 0.356 4.697 4.340 0.002 0.000 0.280 188 R C -1.539 174.421 176.300 -0.566 0.000 1.016 188 R CA -1.026 54.809 56.100 -0.442 0.000 0.854 188 R CB 0.339 30.454 30.300 -0.309 0.000 1.293 188 R HN 0.113 nan 8.270 nan 0.000 0.483 189 Y N 0.484 120.502 120.300 -0.471 0.000 2.354 189 Y HA 0.379 4.930 4.550 0.002 0.000 0.322 189 Y C -1.605 174.054 175.900 -0.403 0.000 1.253 189 Y CA -2.195 55.554 58.100 -0.586 0.000 1.272 189 Y CB 1.058 39.239 38.460 -0.465 0.000 1.255 189 Y HN 0.412 nan 8.280 nan 0.000 0.500 190 P HA 0.031 nan 4.420 nan 0.000 0.220 190 P C 0.054 177.321 177.300 -0.054 0.000 1.806 190 P CA 0.096 63.103 63.100 -0.154 0.000 0.976 190 P CB -0.169 31.502 31.700 -0.049 0.000 1.952 191 S N 0.027 115.727 115.700 0.001 0.000 2.527 191 S HA -0.070 4.401 4.470 0.002 0.000 0.222 191 S C 0.636 175.331 174.600 0.159 0.000 0.985 191 S CA -0.018 58.272 58.200 0.150 0.000 0.921 191 S CB -0.940 62.351 63.200 0.151 0.000 0.772 191 S HN 0.393 nan 8.310 nan 0.000 0.529 192 Y N 0.067 120.188 120.300 -0.298 0.000 2.511 192 Y HA 0.648 5.200 4.550 0.002 0.000 0.356 192 Y C -3.306 172.287 175.900 -0.512 0.000 1.002 192 Y CA -3.950 53.707 58.100 -0.739 0.000 1.127 192 Y CB 0.026 37.625 38.460 -1.435 0.000 1.137 192 Y HN -0.016 nan 8.280 nan 0.000 0.652 193 P HA 0.166 nan 4.420 nan 0.000 0.287 193 P C 0.164 177.424 177.300 -0.067 0.000 1.307 193 P CA -0.057 62.906 63.100 -0.228 0.000 0.777 193 P CB 1.939 33.502 31.700 -0.227 0.000 0.883 194 Q N 1.846 121.689 119.800 0.071 0.000 2.226 194 Q HA -0.098 4.243 4.340 0.002 0.000 0.204 194 Q C 1.817 177.835 176.000 0.031 0.000 0.975 194 Q CA 1.938 57.824 55.803 0.138 0.000 0.866 194 Q CB -0.312 28.517 28.738 0.151 0.000 0.915 194 Q HN 0.617 nan 8.270 nan 0.000 0.440 195 S N 0.177 115.869 115.700 -0.013 0.000 2.469 195 S HA -0.142 4.329 4.470 0.002 0.000 0.238 195 S C 1.415 175.996 174.600 -0.032 0.000 0.998 195 S CA 0.823 59.010 58.200 -0.023 0.000 0.957 195 S CB -0.029 63.154 63.200 -0.029 0.000 0.764 195 S HN 0.361 nan 8.310 nan 0.000 0.514 196 Q N 0.222 119.976 119.800 -0.078 0.000 2.172 196 Q HA 0.401 4.742 4.340 0.002 0.000 0.217 196 Q C 0.929 176.901 176.000 -0.046 0.000 0.832 196 Q CA 0.145 55.903 55.803 -0.075 0.000 1.010 196 Q CB 0.743 29.393 28.738 -0.147 0.000 1.133 196 Q HN 0.710 nan 8.270 nan 0.000 0.489 197 G N 0.861 109.654 108.800 -0.013 0.000 2.175 197 G HA2 -0.275 3.686 3.960 0.002 0.000 0.244 197 G HA3 -0.275 3.686 3.960 0.002 0.000 0.244 197 G C -0.244 174.691 174.900 0.060 0.000 0.982 197 G CA -0.100 45.018 45.100 0.029 0.000 0.641 197 G HN 0.493 nan 8.290 nan 0.000 0.527 198 W N 1.879 123.103 121.300 -0.126 0.000 2.193 198 W HA 0.548 5.208 4.660 0.001 0.000 0.338 198 W C 0.252 176.774 176.519 0.005 0.000 1.310 198 W CA 0.492 57.819 57.345 -0.030 0.000 1.243 198 W CB 0.456 29.890 29.460 -0.044 0.000 1.165 198 W HN 0.258 nan 8.180 nan 0.000 0.566 199 E N 5.448 125.013 120.200 -1.059 0.000 2.308 199 E HA 0.157 4.508 4.350 0.002 0.000 0.275 199 E C -1.443 174.150 176.600 -1.679 0.000 0.890 199 E CA -1.264 54.436 56.400 -1.167 0.000 0.754 199 E CB 1.708 31.095 29.700 -0.522 0.000 1.207 199 E HN 0.348 nan 8.360 nan 0.000 0.426 200 F N 5.133 124.043 119.950 -1.734 0.000 2.607 200 F HA 0.124 4.652 4.527 0.002 0.000 0.374 200 F C -1.619 173.792 175.800 -0.650 0.000 1.104 200 F CA -0.920 56.388 58.000 -1.153 0.000 1.296 200 F CB 0.758 39.239 39.000 -0.864 0.000 1.085 200 F HN 0.236 nan 8.300 nan 0.000 0.584 201 P HA 0.243 nan 4.420 nan 0.000 0.223 201 P C -0.228 177.025 177.300 -0.077 0.000 1.878 201 P CA -0.227 62.195 63.100 -1.130 0.000 1.038 201 P CB 0.288 31.011 31.700 -1.628 0.000 1.774 202 G N 1.439 110.250 108.800 0.019 0.000 2.432 202 G HA2 0.126 4.087 3.960 0.002 0.000 0.239 202 G HA3 0.126 4.087 3.960 0.002 0.000 0.239 202 G C 1.192 176.501 174.900 0.682 0.000 1.291 202 G CA -0.613 44.692 45.100 0.342 0.000 0.863 202 G HN 0.416 nan 8.290 nan 0.000 0.560 203 I N 0.638 121.433 120.570 0.375 0.000 2.756 203 I HA 0.240 4.411 4.170 0.002 0.000 0.262 203 I C 1.231 177.433 176.117 0.141 0.000 1.225 203 I CA 0.575 61.966 61.300 0.151 0.000 1.472 203 I CB -0.845 36.965 38.000 -0.317 0.000 1.094 203 I HN 0.924 nan 8.210 nan 0.000 0.454 204 G N 1.294 110.289 108.800 0.326 0.000 2.725 204 G HA2 -0.191 3.770 3.960 0.002 0.000 0.220 204 G HA3 -0.191 3.770 3.960 0.002 0.000 0.220 204 G C -0.741 174.198 174.900 0.065 0.000 1.357 204 G CA -0.205 45.092 45.100 0.330 0.000 0.866 204 G HN 0.592 nan 8.290 nan 0.000 0.548 205 E N -1.279 118.947 120.200 0.043 0.000 2.367 205 E HA 0.549 4.900 4.350 0.002 0.000 0.273 205 E C -0.850 175.701 176.600 -0.081 0.000 0.903 205 E CA -0.893 55.383 56.400 -0.207 0.000 0.764 205 E CB 1.508 30.929 29.700 -0.465 0.000 1.252 205 E HN 0.310 nan 8.360 nan 0.000 0.446 206 F N 1.588 121.536 119.950 -0.004 0.000 2.529 206 F HA 0.046 4.574 4.527 0.002 0.000 0.365 206 F C 1.149 177.031 175.800 0.137 0.000 1.102 206 F CA 0.133 58.101 58.000 -0.053 0.000 1.271 206 F CB 0.526 39.362 39.000 -0.274 0.000 1.120 206 F HN 0.172 nan 8.300 nan 0.000 0.579 207 Q N 3.124 123.123 119.800 0.333 0.000 2.647 207 Q HA 0.203 4.545 4.340 0.002 0.000 0.400 207 Q C 0.013 176.241 176.000 0.380 0.000 0.959 207 Q CA 0.033 56.046 55.803 0.350 0.000 1.079 207 Q CB 0.728 29.597 28.738 0.218 0.000 1.351 207 Q HN 0.807 nan 8.270 nan 0.000 0.411 208 C N -2.573 116.859 119.300 0.220 0.000 2.849 208 C HA 0.433 4.894 4.460 0.002 0.000 0.271 208 C C 0.796 175.776 174.990 -0.017 0.000 1.519 208 C CA -0.617 58.517 59.018 0.193 0.000 1.783 208 C CB -1.508 26.395 27.740 0.272 0.000 2.869 208 C HN 0.371 nan 8.230 nan 0.000 0.527 209 Y N 2.339 122.792 120.300 0.255 0.000 2.457 209 Y HA 0.167 4.718 4.550 0.002 0.000 0.263 209 Y C 1.091 177.112 175.900 0.202 0.000 1.164 209 Y CA -0.283 57.922 58.100 0.174 0.000 1.274 209 Y CB -0.350 38.174 38.460 0.107 0.000 1.097 209 Y HN 0.542 nan 8.280 nan 0.000 0.523 210 D N 0.099 120.721 120.400 0.369 0.000 2.362 210 D HA -0.022 4.619 4.640 0.002 0.000 0.238 210 D C 1.238 177.675 176.300 0.228 0.000 1.212 210 D CA -0.356 53.829 54.000 0.308 0.000 0.902 210 D CB 0.770 41.782 40.800 0.353 0.000 1.180 210 D HN 0.282 nan 8.370 nan 0.000 0.445 211 K N 0.017 120.476 120.400 0.099 0.000 2.283 211 K HA -0.217 4.105 4.320 0.002 0.000 0.202 211 K C 1.188 177.751 176.600 -0.062 0.000 1.048 211 K CA 0.927 57.192 56.287 -0.037 0.000 0.948 211 K CB -0.394 31.989 32.500 -0.195 0.000 0.742 211 K HN 0.538 nan 8.250 nan 0.000 0.458 212 Y N 1.512 121.899 120.300 0.145 0.000 2.184 212 Y HA -0.002 4.549 4.550 0.002 0.000 0.290 212 Y C 2.179 178.214 175.900 0.225 0.000 1.129 212 Y CA 0.877 59.066 58.100 0.149 0.000 1.144 212 Y CB -0.198 38.330 38.460 0.114 0.000 0.995 212 Y HN -0.099 nan 8.280 nan 0.000 0.513 213 L N -0.001 121.489 121.223 0.445 0.000 2.156 213 L HA -0.172 4.169 4.340 0.002 0.000 0.208 213 L C 2.465 179.614 176.870 0.465 0.000 1.095 213 L CA 1.289 56.452 54.840 0.539 0.000 0.770 213 L CB -0.395 42.007 42.059 0.572 0.000 0.914 213 L HN 0.171 nan 8.230 nan 0.000 0.439 214 K N 0.585 121.154 120.400 0.282 0.000 2.097 214 K HA -0.163 4.158 4.320 0.002 0.000 0.205 214 K C 2.122 178.835 176.600 0.188 0.000 1.050 214 K CA 1.264 57.658 56.287 0.179 0.000 0.938 214 K CB -0.009 32.572 32.500 0.134 0.000 0.718 214 K HN 0.244 nan 8.250 nan 0.000 0.442 215 A N 1.118 124.040 122.820 0.170 0.000 1.898 215 A HA -0.199 4.122 4.320 0.002 0.000 0.216 215 A C 1.801 179.485 177.584 0.166 0.000 1.181 215 A CA 2.034 54.151 52.037 0.132 0.000 0.620 215 A CB -0.698 18.360 19.000 0.097 0.000 0.819 215 A HN 0.549 nan 8.150 nan 0.000 0.442 216 D N -1.537 119.026 120.400 0.272 0.000 2.144 216 D HA -0.160 4.481 4.640 0.002 0.000 0.200 216 D C 1.618 178.068 176.300 0.251 0.000 0.978 216 D CA 1.395 55.594 54.000 0.331 0.000 0.833 216 D CB -0.220 40.889 40.800 0.515 0.000 0.961 216 D HN 0.374 nan 8.370 nan 0.000 0.470 217 F N 1.302 121.215 119.950 -0.062 0.000 2.102 217 F HA -0.058 4.470 4.527 0.002 0.000 0.298 217 F C 1.921 177.596 175.800 -0.208 0.000 1.105 217 F CA 1.267 58.924 58.000 -0.572 0.000 1.239 217 F CB -0.058 38.385 39.000 -0.929 0.000 0.991 217 F HN -0.169 nan 8.300 nan 0.000 0.474 218 K N 0.423 120.738 120.400 -0.141 0.000 2.211 218 K HA -0.046 4.275 4.320 0.002 0.000 0.203 218 K C 2.247 178.735 176.600 -0.186 0.000 1.050 218 K CA 0.995 57.160 56.287 -0.203 0.000 0.945 218 K CB -0.628 31.864 32.500 -0.013 0.000 0.732 218 K HN 0.392 nan 8.250 nan 0.000 0.451 219 A N 1.578 124.347 122.820 -0.083 0.000 1.898 219 A HA -0.030 4.291 4.320 0.002 0.000 0.216 219 A C 2.408 179.959 177.584 -0.055 0.000 1.181 219 A CA 1.685 53.698 52.037 -0.039 0.000 0.620 219 A CB -0.453 18.570 19.000 0.038 0.000 0.819 219 A HN 0.283 nan 8.150 nan 0.000 0.442 220 A N 0.007 122.801 122.820 -0.044 0.000 1.930 220 A HA 0.014 4.335 4.320 0.002 0.000 0.217 220 A C 2.272 179.813 177.584 -0.072 0.000 1.175 220 A CA 2.064 54.135 52.037 0.057 0.000 0.627 220 A CB -1.133 17.985 19.000 0.195 0.000 0.815 220 A HN 1.088 nan 8.150 nan 0.000 0.443 221 V N -2.594 117.094 119.914 -0.376 0.000 2.548 221 V HA 0.053 4.174 4.120 0.002 0.000 0.249 221 V C 2.485 178.318 176.094 -0.435 0.000 1.055 221 V CA 1.512 63.487 62.300 -0.540 0.000 1.065 221 V CB -1.380 30.110 31.823 -0.555 0.000 0.681 221 V HN 0.464 nan 8.190 nan 0.000 0.462 222 A N 0.837 123.478 122.820 -0.298 0.000 1.933 222 A HA -0.124 4.197 4.320 0.002 0.000 0.218 222 A C 2.441 179.899 177.584 -0.210 0.000 1.175 222 A CA 1.802 53.695 52.037 -0.241 0.000 0.628 222 A CB -0.549 18.355 19.000 -0.161 0.000 0.814 222 A HN 0.548 nan 8.150 nan 0.000 0.444 223 R N -0.633 119.780 120.500 -0.144 0.000 2.115 223 R HA -0.011 4.330 4.340 0.002 0.000 0.230 223 R C 2.133 178.367 176.300 -0.111 0.000 1.111 223 R CA 1.008 57.055 56.100 -0.087 0.000 0.976 223 R CB -0.342 29.956 30.300 -0.004 0.000 0.870 223 R HN 0.486 nan 8.270 nan 0.000 0.445 224 A N 0.057 122.766 122.820 -0.185 0.000 2.206 224 A HA 0.169 4.490 4.320 0.002 0.000 0.211 224 A C 1.369 178.766 177.584 -0.311 0.000 1.158 224 A CA 0.931 52.836 52.037 -0.220 0.000 0.761 224 A CB -0.031 18.688 19.000 -0.469 0.000 0.801 224 A HN 0.461 nan 8.150 nan 0.000 0.473 225 G N -1.755 106.804 108.800 -0.401 0.000 2.144 225 G HA2 -0.168 3.793 3.960 0.002 0.000 0.218 225 G HA3 -0.168 3.793 3.960 0.002 0.000 0.218 225 G C -0.019 174.319 174.900 -0.936 0.000 0.988 225 G CA 0.202 44.977 45.100 -0.541 0.000 0.659 225 G HN 0.651 nan 8.290 nan 0.000 0.522 226 H N -0.049 118.564 119.070 -0.762 0.000 2.439 226 H HA 0.206 4.763 4.556 0.002 0.000 0.230 226 H C -1.774 173.129 175.328 -0.708 0.000 1.420 226 H CA -0.529 54.917 56.048 -1.003 0.000 1.305 226 H CB 1.570 29.980 29.762 -2.253 0.000 1.667 226 H HN 0.257 nan 8.280 nan 0.000 0.515 227 P HA -0.172 nan 4.420 nan 0.000 0.223 227 P C 1.374 178.590 177.300 -0.141 0.000 1.144 227 P CA 1.074 64.031 63.100 -0.239 0.000 0.783 227 P CB 0.454 32.040 31.700 -0.191 0.000 0.771 228 E N -1.185 118.941 120.200 -0.124 0.000 2.285 228 E HA -0.123 4.228 4.350 0.002 0.000 0.194 228 E C 0.394 177.078 176.600 0.141 0.000 0.997 228 E CA 0.145 56.544 56.400 -0.003 0.000 0.845 228 E CB -0.916 28.786 29.700 0.003 0.000 0.782 228 E HN 0.145 nan 8.360 nan 0.000 0.491 229 W N 2.494 123.781 121.300 -0.022 0.000 2.314 229 W HA 0.103 4.764 4.660 0.002 0.000 0.339 229 W C 0.807 177.399 176.519 0.121 0.000 1.293 229 W CA -0.191 57.162 57.345 0.013 0.000 1.288 229 W CB 0.147 29.585 29.460 -0.036 0.000 1.186 229 W HN -0.029 nan 8.180 nan 0.000 0.566 230 E N 1.416 121.816 120.200 0.334 0.000 2.281 230 E HA 0.297 4.648 4.350 0.002 0.000 0.262 230 E C -0.607 175.984 176.600 -0.016 0.000 0.933 230 E CA -1.461 55.083 56.400 0.240 0.000 0.809 230 E CB 2.030 31.779 29.700 0.081 0.000 1.242 230 E HN 0.018 nan 8.360 nan 0.000 0.418 231 L N 3.227 124.266 121.223 -0.306 0.000 2.506 231 L HA 0.099 4.440 4.340 0.002 0.000 0.281 231 L C -1.952 174.559 176.870 -0.598 0.000 1.228 231 L CA -1.017 53.326 54.840 -0.829 0.000 0.850 231 L CB -0.607 41.033 42.059 -0.698 0.000 1.110 231 L HN 0.245 nan 8.230 nan 0.000 0.496 232 P HA 0.034 nan 4.420 nan 0.000 0.264 232 P C -0.739 176.406 177.300 -0.258 0.000 1.183 232 P CA 0.023 62.770 63.100 -0.589 0.000 0.763 232 P CB 0.412 31.506 31.700 -1.009 0.000 0.807 233 D N -0.094 120.207 120.400 -0.164 0.000 2.503 233 D HA 0.013 4.654 4.640 0.002 0.000 0.218 233 D C 0.178 176.428 176.300 -0.082 0.000 1.183 233 D CA -0.089 53.847 54.000 -0.106 0.000 0.827 233 D CB -0.155 40.598 40.800 -0.078 0.000 1.034 233 D HN 0.251 nan 8.370 nan 0.000 0.510 234 D N 0.023 120.382 120.400 -0.068 0.000 2.599 234 D HA 0.238 4.879 4.640 0.002 0.000 0.249 234 D C 0.902 177.202 176.300 -0.001 0.000 1.313 234 D CA -0.430 53.556 54.000 -0.024 0.000 0.815 234 D CB -0.003 40.797 40.800 0.000 0.000 1.077 234 D HN 0.161 nan 8.370 nan 0.000 0.492 235 A N 0.256 123.044 122.820 -0.053 0.000 2.275 235 A HA 0.634 4.955 4.320 0.002 0.000 0.212 235 A C 1.432 179.028 177.584 0.021 0.000 1.201 235 A CA 0.480 52.496 52.037 -0.034 0.000 0.843 235 A CB -0.394 18.513 19.000 -0.155 0.000 0.873 235 A HN 0.614 nan 8.150 nan 0.000 0.492 236 G N -0.131 108.653 108.800 -0.026 0.000 2.553 236 G HA2 -0.147 3.814 3.960 0.002 0.000 0.242 236 G HA3 -0.147 3.814 3.960 0.002 0.000 0.242 236 G C -0.483 174.353 174.900 -0.106 0.000 1.277 236 G CA 0.062 45.137 45.100 -0.041 0.000 0.910 236 G HN 0.478 nan 8.290 nan 0.000 0.576 237 K N -1.151 119.191 120.400 -0.097 0.000 2.433 237 K HA 0.578 4.900 4.320 0.002 0.000 0.252 237 K C 0.955 177.509 176.600 -0.077 0.000 1.015 237 K CA -0.909 55.281 56.287 -0.163 0.000 0.860 237 K CB 0.683 33.135 32.500 -0.080 0.000 1.359 237 K HN 0.414 nan 8.250 nan 0.000 0.452 238 Y N 0.975 121.337 120.300 0.104 0.000 2.132 238 Y HA -0.235 4.316 4.550 0.002 0.000 0.280 238 Y C 1.395 177.451 175.900 0.260 0.000 1.193 238 Y CA 1.992 60.226 58.100 0.223 0.000 1.157 238 Y CB -0.475 38.164 38.460 0.298 0.000 0.966 238 Y HN 0.618 nan 8.280 nan 0.000 0.511 239 N N -0.431 118.436 118.700 0.279 0.000 2.268 239 N HA 0.008 4.749 4.740 0.002 0.000 0.204 239 N C -0.564 174.990 175.510 0.074 0.000 1.124 239 N CA -0.279 52.853 53.050 0.136 0.000 0.838 239 N CB 0.196 38.718 38.487 0.058 0.000 0.994 239 N HN 0.165 nan 8.380 nan 0.000 0.489 240 D N 0.445 120.880 120.400 0.060 0.000 2.360 240 D HA 0.117 4.758 4.640 0.002 0.000 0.242 240 D C -0.123 176.153 176.300 -0.039 0.000 1.184 240 D CA 0.086 54.086 54.000 0.001 0.000 0.930 240 D CB 1.474 42.263 40.800 -0.019 0.000 1.161 240 D HN -0.249 nan 8.370 nan 0.000 0.447 241 V N 2.334 122.181 119.914 -0.112 0.000 2.630 241 V HA 0.196 4.317 4.120 0.002 0.000 0.305 241 V C -1.323 174.517 176.094 -0.423 0.000 1.046 241 V CA -1.642 60.480 62.300 -0.296 0.000 0.934 241 V CB 2.145 33.914 31.823 -0.090 0.000 1.003 241 V HN 0.467 nan 8.190 nan 0.000 0.451 242 P HA -0.160 nan 4.420 nan 0.000 0.218 242 P C 1.077 178.280 177.300 -0.163 0.000 1.149 242 P CA 1.148 63.983 63.100 -0.442 0.000 0.817 242 P CB 0.239 31.532 31.700 -0.679 0.000 0.785 243 E N 0.909 120.998 120.200 -0.185 0.000 2.338 243 E HA -0.089 4.262 4.350 0.002 0.000 0.197 243 E C 1.477 178.054 176.600 -0.038 0.000 1.007 243 E CA 1.237 57.595 56.400 -0.069 0.000 0.849 243 E CB -0.921 28.746 29.700 -0.054 0.000 0.774 243 E HN 0.317 nan 8.360 nan 0.000 0.506 244 S N 0.619 116.287 115.700 -0.053 0.000 2.671 244 S HA 0.035 4.506 4.470 0.002 0.000 0.220 244 S C 0.658 175.256 174.600 -0.003 0.000 0.951 244 S CA 0.018 58.204 58.200 -0.024 0.000 0.932 244 S CB -0.525 62.658 63.200 -0.029 0.000 0.777 244 S HN 0.339 nan 8.310 nan 0.000 0.508 245 T N -3.331 111.237 114.554 0.023 0.000 2.887 245 T HA 0.695 5.046 4.350 0.002 0.000 0.288 245 T C 1.209 175.942 174.700 0.056 0.000 1.021 245 T CA -0.239 61.896 62.100 0.059 0.000 1.000 245 T CB 1.379 70.336 68.868 0.148 0.000 1.034 245 T HN 0.054 nan 8.240 nan 0.000 0.467 246 G N 0.390 109.213 108.800 0.038 0.000 2.421 246 G HA2 -0.041 3.920 3.960 0.002 0.000 0.217 246 G HA3 -0.041 3.920 3.960 0.002 0.000 0.217 246 G C 0.945 175.851 174.900 0.010 0.000 1.143 246 G CA 0.100 45.210 45.100 0.017 0.000 0.784 246 G HN 0.699 nan 8.290 nan 0.000 0.541 247 F N 0.187 120.039 119.950 -0.165 0.000 2.187 247 F HA 0.218 4.746 4.527 0.002 0.000 0.295 247 F C 1.696 177.300 175.800 -0.327 0.000 1.091 247 F CA 0.907 58.714 58.000 -0.323 0.000 1.308 247 F CB 0.229 38.885 39.000 -0.573 0.000 1.030 247 F HN 0.104 nan 8.300 nan 0.000 0.487 248 F N 0.531 120.561 119.950 0.132 0.000 2.721 248 F HA 0.175 4.703 4.527 0.002 0.000 0.301 248 F C 0.976 176.730 175.800 -0.076 0.000 1.096 248 F CA -0.475 57.462 58.000 -0.105 0.000 1.308 248 F CB -0.789 38.100 39.000 -0.186 0.000 1.086 248 F HN -0.230 nan 8.300 nan 0.000 0.587 249 K N 0.006 120.489 120.400 0.138 0.000 2.234 249 K HA 0.149 4.471 4.320 0.002 0.000 0.251 249 K C 0.628 177.334 176.600 0.177 0.000 1.011 249 K CA -0.357 55.992 56.287 0.104 0.000 0.889 249 K CB 0.289 32.822 32.500 0.055 0.000 1.011 249 K HN -0.108 nan 8.250 nan 0.000 0.505 250 S N 1.686 117.462 115.700 0.127 0.000 2.575 250 S HA -0.061 4.410 4.470 0.002 0.000 0.295 250 S C -0.115 174.523 174.600 0.064 0.000 1.267 250 S CA 0.185 58.455 58.200 0.116 0.000 1.074 250 S CB -0.779 62.461 63.200 0.066 0.000 0.829 250 S HN 0.832 nan 8.310 nan 0.000 0.497 251 N N 1.576 120.286 118.700 0.017 0.000 2.714 251 N HA -0.148 4.593 4.740 0.002 0.000 0.250 251 N C 0.309 175.770 175.510 -0.081 0.000 1.117 251 N CA 1.035 54.044 53.050 -0.068 0.000 0.719 251 N CB -1.609 36.850 38.487 -0.046 0.000 1.081 251 N HN 0.709 nan 8.380 nan 0.000 0.557 252 G N -0.498 108.282 108.800 -0.034 0.000 2.535 252 G HA2 0.290 4.251 3.960 0.002 0.000 0.282 252 G HA3 0.290 4.251 3.960 0.002 0.000 0.282 252 G C 1.085 175.854 174.900 -0.219 0.000 1.350 252 G CA 0.446 45.511 45.100 -0.058 0.000 1.039 252 G HN 0.119 nan 8.290 nan 0.000 0.509 253 T N -0.159 114.204 114.554 -0.318 0.000 2.849 253 T HA -0.218 4.133 4.350 0.002 0.000 0.270 253 T C 1.991 176.215 174.700 -0.793 0.000 1.066 253 T CA 2.092 63.892 62.100 -0.501 0.000 1.130 253 T CB -0.448 68.156 68.868 -0.441 0.000 0.864 253 T HN 0.629 nan 8.240 nan 0.000 0.481 254 Y N 0.371 119.938 120.300 -1.221 0.000 2.465 254 Y HA 0.139 4.690 4.550 0.002 0.000 0.289 254 Y C 1.833 177.521 175.900 -0.354 0.000 1.150 254 Y CA -0.099 57.425 58.100 -0.959 0.000 1.293 254 Y CB -0.733 37.379 38.460 -0.580 0.000 0.977 254 Y HN 0.083 nan 8.280 nan 0.000 0.556 255 V N 0.755 120.244 119.914 -0.708 0.000 3.643 255 V HA 0.054 4.175 4.120 0.002 0.000 0.280 255 V C 0.997 176.902 176.094 -0.315 0.000 1.351 255 V CA 0.751 62.700 62.300 -0.585 0.000 1.073 255 V CB -0.459 30.841 31.823 -0.871 0.000 0.863 255 V HN 0.657 nan 8.190 nan 0.000 0.436 256 T N -2.949 111.428 114.554 -0.297 0.000 2.816 256 T HA 0.174 4.526 4.350 0.002 0.000 0.282 256 T C 1.091 175.682 174.700 -0.182 0.000 0.993 256 T CA -0.248 61.722 62.100 -0.217 0.000 0.994 256 T CB 1.036 69.760 68.868 -0.239 0.000 1.025 256 T HN 0.317 nan 8.240 nan 0.000 0.529 257 E N 0.121 120.239 120.200 -0.137 0.000 2.085 257 E HA -0.205 4.146 4.350 0.002 0.000 0.194 257 E C 2.109 178.521 176.600 -0.314 0.000 0.994 257 E CA 1.314 57.662 56.400 -0.086 0.000 0.801 257 E CB -0.098 29.625 29.700 0.038 0.000 0.743 257 E HN 0.710 nan 8.360 nan 0.000 0.453 258 K N 0.113 120.092 120.400 -0.702 0.000 2.057 258 K HA -0.124 4.197 4.320 0.002 0.000 0.207 258 K C 2.171 178.496 176.600 -0.457 0.000 1.049 258 K CA 1.396 56.957 56.287 -1.211 0.000 0.931 258 K CB -0.209 31.573 32.500 -1.197 0.000 0.714 258 K HN 0.141 nan 8.250 nan 0.000 0.440 259 G N 1.076 109.700 108.800 -0.293 0.000 2.402 259 G HA2 -0.214 3.747 3.960 0.002 0.000 0.216 259 G HA3 -0.214 3.747 3.960 0.002 0.000 0.216 259 G C 1.257 176.175 174.900 0.029 0.000 1.162 259 G CA 0.619 45.642 45.100 -0.130 0.000 0.777 259 G HN 0.263 nan 8.290 nan 0.000 0.539 260 K N -0.592 119.814 120.400 0.010 0.000 2.057 260 K HA 0.026 4.347 4.320 0.002 0.000 0.206 260 K C 2.150 178.851 176.600 0.169 0.000 1.050 260 K CA 0.846 57.211 56.287 0.130 0.000 0.935 260 K CB -0.282 32.312 32.500 0.157 0.000 0.715 260 K HN 0.316 nan 8.250 nan 0.000 0.439 261 F N 1.275 121.266 119.950 0.069 0.000 2.102 261 F HA -0.237 4.292 4.527 0.002 0.000 0.298 261 F C 2.089 178.033 175.800 0.240 0.000 1.105 261 F CA 1.285 59.392 58.000 0.178 0.000 1.239 261 F CB -0.346 38.791 39.000 0.228 0.000 0.991 261 F HN -0.039 nan 8.300 nan 0.000 0.474 262 F N 0.831 120.929 119.950 0.247 0.000 2.095 262 F HA -0.215 4.313 4.527 0.002 0.000 0.298 262 F C 1.860 177.697 175.800 0.060 0.000 1.104 262 F CA 1.875 59.985 58.000 0.183 0.000 1.232 262 F CB -0.771 38.186 39.000 -0.072 0.000 0.987 262 F HN -0.029 nan 8.300 nan 0.000 0.475 263 L N -0.543 120.456 121.223 -0.373 0.000 2.141 263 L HA -0.183 4.158 4.340 0.002 0.000 0.209 263 L C 2.294 178.913 176.870 -0.418 0.000 1.094 263 L CA 1.561 56.013 54.840 -0.646 0.000 0.763 263 L CB -1.041 40.406 42.059 -1.021 0.000 0.908 263 L HN 0.172 nan 8.230 nan 0.000 0.437 264 T N -1.323 113.151 114.554 -0.133 0.000 2.777 264 T HA -0.232 4.119 4.350 0.002 0.000 0.266 264 T C 1.341 176.012 174.700 -0.049 0.000 1.040 264 T CA 1.399 63.530 62.100 0.052 0.000 1.141 264 T CB -0.349 68.540 68.868 0.035 0.000 0.868 264 T HN 0.527 nan 8.240 nan 0.000 0.444 265 W N 0.917 122.029 121.300 -0.313 0.000 2.355 265 W HA -0.209 4.452 4.660 0.002 0.000 0.309 265 W C 2.092 178.544 176.519 -0.112 0.000 1.206 265 W CA 0.905 58.125 57.345 -0.208 0.000 1.284 265 W CB -0.672 28.703 29.460 -0.143 0.000 1.145 265 W HN 0.251 nan 8.180 nan 0.000 0.502 266 Y N 1.895 121.924 120.300 -0.452 0.000 2.181 266 Y HA -0.260 4.291 4.550 0.002 0.000 0.288 266 Y C 2.895 178.589 175.900 -0.343 0.000 1.146 266 Y CA 2.885 60.587 58.100 -0.662 0.000 1.164 266 Y CB -0.906 37.038 38.460 -0.861 0.000 0.982 266 Y HN 0.083 nan 8.280 nan 0.000 0.515 267 S N -1.094 114.511 115.700 -0.159 0.000 2.436 267 S HA -0.128 4.343 4.470 0.002 0.000 0.228 267 S C 1.685 176.222 174.600 -0.105 0.000 1.014 267 S CA 1.066 59.217 58.200 -0.082 0.000 0.950 267 S CB -0.769 62.488 63.200 0.095 0.000 0.784 267 S HN 0.606 nan 8.310 nan 0.000 0.504 268 N N 1.285 119.902 118.700 -0.140 0.000 2.309 268 N HA 0.004 4.745 4.740 0.002 0.000 0.182 268 N C 1.572 176.980 175.510 -0.170 0.000 1.018 268 N CA 0.649 53.625 53.050 -0.124 0.000 0.876 268 N CB -0.005 38.417 38.487 -0.109 0.000 0.972 268 N HN 0.261 nan 8.380 nan 0.000 0.434 269 K N 1.124 121.342 120.400 -0.303 0.000 2.103 269 K HA -0.088 4.233 4.320 0.002 0.000 0.207 269 K C 1.897 178.395 176.600 -0.171 0.000 1.048 269 K CA 0.767 56.889 56.287 -0.274 0.000 0.930 269 K CB -0.305 31.953 32.500 -0.403 0.000 0.716 269 K HN 0.312 nan 8.250 nan 0.000 0.444 270 L N 0.422 121.523 121.223 -0.203 0.000 2.131 270 L HA -0.082 4.259 4.340 0.002 0.000 0.206 270 L C 2.401 179.256 176.870 -0.026 0.000 1.087 270 L CA 0.540 55.281 54.840 -0.165 0.000 0.767 270 L CB -0.340 41.581 42.059 -0.230 0.000 0.917 270 L HN 0.086 nan 8.230 nan 0.000 0.441 271 L N -0.262 120.946 121.223 -0.024 0.000 2.056 271 L HA -0.198 4.143 4.340 0.002 0.000 0.207 271 L C 2.334 179.215 176.870 0.018 0.000 1.078 271 L CA 1.089 55.934 54.840 0.008 0.000 0.749 271 L CB -0.535 41.525 42.059 0.002 0.000 0.901 271 L HN 0.376 nan 8.230 nan 0.000 0.433 272 N N -0.881 117.825 118.700 0.010 0.000 2.216 272 N HA -0.202 4.539 4.740 0.002 0.000 0.183 272 N C 1.794 177.330 175.510 0.044 0.000 1.017 272 N CA 1.130 54.194 53.050 0.023 0.000 0.861 272 N CB -0.313 38.181 38.487 0.013 0.000 0.986 272 N HN 0.413 nan 8.380 nan 0.000 0.428 273 H N 0.269 119.313 119.070 -0.044 0.000 2.321 273 H HA -0.031 4.526 4.556 0.002 0.000 0.300 273 H C 2.027 177.339 175.328 -0.027 0.000 1.087 273 H CA 2.238 58.268 56.048 -0.031 0.000 1.319 273 H CB -0.573 29.159 29.762 -0.050 0.000 1.379 273 H HN 0.195 nan 8.280 nan 0.000 0.501 274 G N -0.394 108.399 108.800 -0.013 0.000 2.421 274 G HA2 -0.325 3.636 3.960 0.002 0.000 0.216 274 G HA3 -0.325 3.636 3.960 0.002 0.000 0.216 274 G C 1.572 176.415 174.900 -0.095 0.000 1.171 274 G CA 1.016 46.072 45.100 -0.073 0.000 0.775 274 G HN 0.516 nan 8.290 nan 0.000 0.543 275 D N 0.144 120.534 120.400 -0.017 0.000 2.117 275 D HA -0.079 4.562 4.640 0.002 0.000 0.197 275 D C 2.662 178.972 176.300 0.017 0.000 0.987 275 D CA 1.106 55.140 54.000 0.057 0.000 0.829 275 D CB -0.162 40.693 40.800 0.091 0.000 0.961 275 D HN 0.431 nan 8.370 nan 0.000 0.460 276 Q N -0.556 119.230 119.800 -0.024 0.000 2.123 276 Q HA -0.010 4.331 4.340 0.002 0.000 0.199 276 Q C 2.410 178.367 176.000 -0.071 0.000 0.966 276 Q CA 0.814 56.600 55.803 -0.029 0.000 0.845 276 Q CB 0.133 28.854 28.738 -0.028 0.000 0.907 276 Q HN 0.404 nan 8.270 nan 0.000 0.439 277 I N -0.041 120.444 120.570 -0.142 0.000 2.353 277 I HA -0.210 3.961 4.170 0.002 0.000 0.248 277 I C 1.734 177.771 176.117 -0.133 0.000 1.119 277 I CA 0.398 61.617 61.300 -0.135 0.000 1.417 277 I CB -0.036 37.830 38.000 -0.224 0.000 1.078 277 I HN 0.201 nan 8.210 nan 0.000 0.421 278 L N 0.511 121.595 121.223 -0.232 0.000 2.191 278 L HA -0.240 4.101 4.340 0.002 0.000 0.212 278 L C 2.037 178.725 176.870 -0.303 0.000 1.103 278 L CA 1.754 56.365 54.840 -0.382 0.000 0.769 278 L CB -1.089 40.494 42.059 -0.794 0.000 0.908 278 L HN 0.240 nan 8.230 nan 0.000 0.438 279 D N -0.573 119.759 120.400 -0.114 0.000 2.117 279 D HA -0.172 4.469 4.640 0.002 0.000 0.197 279 D C 1.976 178.303 176.300 0.045 0.000 0.987 279 D CA 0.952 54.998 54.000 0.076 0.000 0.829 279 D CB 0.299 41.154 40.800 0.092 0.000 0.961 279 D HN 0.328 nan 8.370 nan 0.000 0.460 280 E N 0.454 120.662 120.200 0.013 0.000 2.150 280 E HA -0.075 4.276 4.350 0.002 0.000 0.193 280 E C 2.014 178.647 176.600 0.054 0.000 0.985 280 E CA 0.543 56.958 56.400 0.025 0.000 0.814 280 E CB -0.193 29.515 29.700 0.013 0.000 0.752 280 E HN 0.210 nan 8.360 nan 0.000 0.466 281 A N 1.677 124.542 122.820 0.074 0.000 1.930 281 A HA -0.156 4.165 4.320 0.002 0.000 0.217 281 A C 2.064 179.794 177.584 0.242 0.000 1.175 281 A CA 1.223 53.376 52.037 0.193 0.000 0.627 281 A CB -0.467 18.617 19.000 0.139 0.000 0.815 281 A HN 0.153 nan 8.150 nan 0.000 0.443 282 N N -0.072 118.714 118.700 0.143 0.000 2.188 282 N HA -0.126 4.615 4.740 0.002 0.000 0.184 282 N C 1.630 177.221 175.510 0.135 0.000 1.018 282 N CA 1.415 54.563 53.050 0.163 0.000 0.858 282 N CB -0.116 38.474 38.487 0.172 0.000 0.989 282 N HN 0.540 nan 8.380 nan 0.000 0.426 283 K N 0.413 120.865 120.400 0.087 0.000 2.057 283 K HA 0.030 4.351 4.320 0.002 0.000 0.206 283 K C 2.091 178.688 176.600 -0.006 0.000 1.050 283 K CA 1.093 57.406 56.287 0.043 0.000 0.935 283 K CB -0.095 32.420 32.500 0.025 0.000 0.715 283 K HN 0.117 nan 8.250 nan 0.000 0.439 284 A N 0.405 123.190 122.820 -0.057 0.000 1.933 284 A HA -0.102 4.219 4.320 0.002 0.000 0.218 284 A C 1.418 178.768 177.584 -0.391 0.000 1.175 284 A CA 1.300 53.174 52.037 -0.271 0.000 0.628 284 A CB -0.350 18.376 19.000 -0.456 0.000 0.814 284 A HN 0.244 nan 8.150 nan 0.000 0.444 285 F N -0.657 119.315 119.950 0.037 0.000 2.639 285 F HA 0.354 4.882 4.527 0.001 0.000 0.302 285 F C 0.551 176.369 175.800 0.031 0.000 1.097 285 F CA -0.624 57.398 58.000 0.036 0.000 1.294 285 F CB 0.091 39.116 39.000 0.042 0.000 1.027 285 F HN 0.026 nan 8.300 nan 0.000 0.550 286 L N 0.935 122.240 121.223 0.137 0.000 2.601 286 L HA 0.123 4.464 4.340 0.002 0.000 0.277 286 L C 1.365 178.281 176.870 0.077 0.000 1.219 286 L CA 1.327 56.226 54.840 0.099 0.000 0.915 286 L CB 0.203 42.298 42.059 0.061 0.000 1.160 286 L HN 0.618 nan 8.230 nan 0.000 0.494 287 G N 2.515 111.357 108.800 0.070 0.000 2.217 287 G HA2 -0.258 3.703 3.960 0.002 0.000 0.246 287 G HA3 -0.258 3.703 3.960 0.002 0.000 0.246 287 G C 0.346 175.280 174.900 0.058 0.000 0.990 287 G CA 0.019 45.148 45.100 0.048 0.000 0.627 287 G HN 0.646 nan 8.290 nan 0.000 0.522 288 C N 1.285 120.643 119.300 0.096 0.000 2.534 288 C HA 0.514 4.975 4.460 0.002 0.000 0.385 288 C C 1.167 176.202 174.990 0.075 0.000 1.264 288 C CA -0.281 58.799 59.018 0.103 0.000 2.342 288 C CB 0.945 28.799 27.740 0.190 0.000 2.564 288 C HN 0.427 nan 8.230 nan 0.000 0.603 289 K N 1.693 122.129 120.400 0.060 0.000 2.187 289 K HA 0.451 4.772 4.320 0.002 0.000 0.242 289 K C -0.671 175.957 176.600 0.048 0.000 1.179 289 K CA 0.139 56.453 56.287 0.046 0.000 1.097 289 K CB 0.200 32.724 32.500 0.040 0.000 1.634 289 K HN 0.401 nan 8.250 nan 0.000 0.335 290 V N 1.782 121.718 119.914 0.036 0.000 2.971 290 V HA 0.293 4.414 4.120 0.002 0.000 0.309 290 V C -1.134 174.955 176.094 -0.009 0.000 1.130 290 V CA -0.987 61.313 62.300 -0.001 0.000 0.964 290 V CB 2.667 34.462 31.823 -0.046 0.000 1.029 290 V HN 0.361 nan 8.190 nan 0.000 0.427 291 K N 2.321 122.708 120.400 -0.020 0.000 2.166 291 K HA 0.743 5.064 4.320 0.002 0.000 0.245 291 K C -1.195 175.354 176.600 -0.085 0.000 0.967 291 K CA -0.413 55.853 56.287 -0.034 0.000 0.863 291 K CB 1.500 33.986 32.500 -0.023 0.000 1.107 291 K HN 0.383 nan 8.250 nan 0.000 0.436 292 L N 1.281 122.459 121.223 -0.074 0.000 2.344 292 L HA 0.783 5.124 4.340 0.002 0.000 0.272 292 L C -0.727 176.089 176.870 -0.088 0.000 1.035 292 L CA -0.109 54.671 54.840 -0.100 0.000 0.807 292 L CB 1.574 43.600 42.059 -0.055 0.000 1.237 292 L HN 0.781 nan 8.230 nan 0.000 0.442 293 A N 3.327 126.089 122.820 -0.097 0.000 2.587 293 A HA 0.874 5.195 4.320 0.002 0.000 0.293 293 A C -1.184 176.356 177.584 -0.072 0.000 1.087 293 A CA -0.473 51.520 52.037 -0.074 0.000 0.692 293 A CB 1.510 20.473 19.000 -0.061 0.000 1.291 293 A HN 0.683 nan 8.150 nan 0.000 0.407 294 I N -1.924 118.617 120.570 -0.049 0.000 2.934 294 I HA 0.754 4.925 4.170 0.002 0.000 0.306 294 I C -0.647 175.461 176.117 -0.015 0.000 1.110 294 I CA -0.944 60.331 61.300 -0.041 0.000 1.019 294 I CB 2.273 40.254 38.000 -0.033 0.000 1.227 294 I HN 0.573 nan 8.210 nan 0.000 0.434 295 K N 3.162 123.553 120.400 -0.015 0.000 2.265 295 K HA 0.652 4.973 4.320 0.002 0.000 0.267 295 K C -1.554 175.077 176.600 0.052 0.000 0.994 295 K CA -0.617 55.675 56.287 0.009 0.000 0.860 295 K CB 1.837 34.319 32.500 -0.030 0.000 1.099 295 K HN 0.617 nan 8.250 nan 0.000 0.448 296 V N 2.808 122.792 119.914 0.117 0.000 2.472 296 V HA 0.192 4.313 4.120 0.002 0.000 0.290 296 V C 0.137 176.318 176.094 0.144 0.000 1.037 296 V CA -0.624 61.789 62.300 0.190 0.000 0.908 296 V CB 1.606 33.549 31.823 0.200 0.000 0.985 296 V HN 0.844 nan 8.190 nan 0.000 0.454 297 S N 3.127 118.955 115.700 0.214 0.000 2.565 297 S HA 0.468 4.939 4.470 0.002 0.000 0.276 297 S C 0.471 175.065 174.600 -0.010 0.000 1.326 297 S CA -0.160 58.108 58.200 0.113 0.000 1.045 297 S CB 0.739 64.111 63.200 0.287 0.000 0.918 297 S HN 1.054 nan 8.310 nan 0.000 0.505 298 G N 4.451 113.066 108.800 -0.307 0.000 2.475 298 G HA2 0.525 4.486 3.960 0.002 0.000 0.322 298 G HA3 0.525 4.486 3.960 0.002 0.000 0.322 298 G C -0.482 174.364 174.900 -0.090 0.000 1.044 298 G CA -0.482 44.406 45.100 -0.353 0.000 1.047 298 G HN 0.751 nan 8.290 nan 0.000 0.436 299 I N 3.215 123.708 120.570 -0.128 0.000 2.442 299 I HA 0.159 4.330 4.170 0.002 0.000 0.279 299 I C 0.969 176.839 176.117 -0.412 0.000 1.081 299 I CA -0.761 60.170 61.300 -0.615 0.000 1.197 299 I CB 0.951 38.632 38.000 -0.533 0.000 1.394 299 I HN 0.824 nan 8.210 nan 0.000 0.488 300 H N 2.640 121.564 119.070 -0.243 0.000 2.562 300 H HA 0.076 4.633 4.556 0.002 0.000 0.267 300 H C 0.024 175.428 175.328 0.127 0.000 0.959 300 H CA -0.703 55.342 56.048 -0.005 0.000 1.204 300 H CB -0.291 29.503 29.762 0.053 0.000 1.430 300 H HN 0.527 nan 8.280 nan 0.000 0.545 301 W N -0.369 120.809 121.300 -0.203 0.000 2.238 301 W HA 0.306 4.967 4.660 0.002 0.000 0.321 301 W C -0.455 175.936 176.519 -0.212 0.000 1.293 301 W CA -1.326 55.828 57.345 -0.318 0.000 1.204 301 W CB 0.203 29.330 29.460 -0.555 0.000 1.167 301 W HN 0.297 nan 8.180 nan 0.000 0.553 302 W N 0.794 122.136 121.300 0.071 0.000 3.160 302 W HA -0.375 4.286 4.660 0.002 0.000 0.299 302 W C 1.268 177.680 176.519 -0.179 0.000 1.141 302 W CA 0.653 57.956 57.345 -0.071 0.000 0.612 302 W CB -2.331 27.045 29.460 -0.140 0.000 2.186 302 W HN 0.707 nan 8.180 nan 0.000 1.364 303 Y N 1.361 121.610 120.300 -0.086 0.000 2.314 303 Y HA -0.051 4.500 4.550 0.002 0.000 0.293 303 Y C 2.087 177.820 175.900 -0.278 0.000 1.129 303 Y CA 1.888 59.869 58.100 -0.199 0.000 1.201 303 Y CB 0.038 38.514 38.460 0.027 0.000 0.999 303 Y HN -0.191 nan 8.280 nan 0.000 0.541 304 K N 0.878 121.286 120.400 0.013 0.000 2.487 304 K HA 0.112 4.433 4.320 0.002 0.000 0.192 304 K C 0.003 176.582 176.600 -0.035 0.000 1.027 304 K CA 0.493 56.784 56.287 0.007 0.000 1.054 304 K CB -0.294 32.254 32.500 0.079 0.000 0.824 304 K HN 0.237 nan 8.250 nan 0.000 0.510 305 V N -2.828 117.038 119.914 -0.081 0.000 2.919 305 V HA 0.289 4.410 4.120 0.002 0.000 0.316 305 V C 1.226 177.273 176.094 -0.079 0.000 1.077 305 V CA -0.927 61.368 62.300 -0.008 0.000 0.977 305 V CB 1.960 33.852 31.823 0.114 0.000 1.039 305 V HN -0.018 nan 8.190 nan 0.000 0.441 306 E N 1.795 122.027 120.200 0.053 0.000 2.171 306 E HA -0.218 4.133 4.350 0.002 0.000 0.197 306 E C 1.701 178.465 176.600 0.274 0.000 0.997 306 E CA 1.940 58.444 56.400 0.173 0.000 0.810 306 E CB -0.064 29.761 29.700 0.209 0.000 0.738 306 E HN 0.944 nan 8.360 nan 0.000 0.467 307 N N 0.100 118.853 118.700 0.088 0.000 2.409 307 N HA -0.162 4.579 4.740 0.002 0.000 0.179 307 N C -0.072 175.469 175.510 0.053 0.000 1.032 307 N CA 0.554 53.535 53.050 -0.116 0.000 0.898 307 N CB -0.252 38.021 38.487 -0.357 0.000 0.971 307 N HN 0.248 nan 8.380 nan 0.000 0.441 308 H N 0.033 119.080 119.070 -0.038 0.000 2.626 308 H HA -0.153 4.404 4.556 0.002 0.000 0.317 308 H C 1.293 176.578 175.328 -0.071 0.000 1.140 308 H CA 0.372 56.426 56.048 0.009 0.000 1.134 308 H CB -1.137 28.655 29.762 0.049 0.000 1.486 308 H HN 0.555 nan 8.280 nan 0.000 0.417 309 A N 0.541 123.217 122.820 -0.240 0.000 1.933 309 A HA -0.023 4.298 4.320 0.002 0.000 0.218 309 A C 2.487 179.788 177.584 -0.472 0.000 1.175 309 A CA 1.760 53.343 52.037 -0.757 0.000 0.628 309 A CB -0.418 17.709 19.000 -1.456 0.000 0.814 309 A HN 0.619 nan 8.150 nan 0.000 0.444 310 A N -0.318 122.381 122.820 -0.202 0.000 1.898 310 A HA -0.116 4.205 4.320 0.002 0.000 0.216 310 A C 1.901 179.381 177.584 -0.174 0.000 1.181 310 A CA 1.547 53.464 52.037 -0.201 0.000 0.620 310 A CB -0.468 18.269 19.000 -0.438 0.000 0.819 310 A HN 0.620 nan 8.150 nan 0.000 0.442 311 E N 0.071 120.241 120.200 -0.049 0.000 2.051 311 E HA -0.161 4.190 4.350 0.002 0.000 0.192 311 E C 1.960 178.665 176.600 0.176 0.000 0.991 311 E CA 1.345 57.840 56.400 0.157 0.000 0.799 311 E CB -0.313 29.580 29.700 0.320 0.000 0.748 311 E HN 0.612 nan 8.360 nan 0.000 0.449 312 L N 0.811 122.148 121.223 0.191 0.000 2.046 312 L HA -0.154 4.187 4.340 0.002 0.000 0.208 312 L C 2.837 179.892 176.870 0.307 0.000 1.077 312 L CA 1.652 56.680 54.840 0.313 0.000 0.747 312 L CB -1.250 41.095 42.059 0.476 0.000 0.896 312 L HN 0.345 nan 8.230 nan 0.000 0.432 313 T N -2.386 112.178 114.554 0.016 0.000 2.915 313 T HA -0.052 4.299 4.350 0.002 0.000 0.269 313 T C 1.876 176.662 174.700 0.144 0.000 1.071 313 T CA 0.859 62.861 62.100 -0.162 0.000 1.132 313 T CB -0.231 68.378 68.868 -0.432 0.000 0.878 313 T HN 0.312 nan 8.240 nan 0.000 0.479 314 A N 1.074 123.932 122.820 0.063 0.000 2.119 314 A HA 0.517 4.839 4.320 0.002 0.000 0.217 314 A C 2.153 179.650 177.584 -0.145 0.000 1.153 314 A CA 0.981 52.997 52.037 -0.034 0.000 0.692 314 A CB -0.976 17.936 19.000 -0.146 0.000 0.799 314 A HN 1.387 nan 8.150 nan 0.000 0.458 315 G N -3.150 105.633 108.800 -0.028 0.000 2.192 315 G HA2 -0.177 3.784 3.960 0.002 0.000 0.193 315 G HA3 -0.177 3.784 3.960 0.002 0.000 0.193 315 G C -0.291 174.559 174.900 -0.084 0.000 0.999 315 G CA -0.017 45.027 45.100 -0.093 0.000 0.659 315 G HN 0.338 nan 8.290 nan 0.000 0.503 316 Y N 0.690 121.053 120.300 0.105 0.000 2.454 316 Y HA 0.520 5.071 4.550 0.002 0.000 0.345 316 Y C 0.220 176.152 175.900 0.052 0.000 0.970 316 Y CA -2.261 55.819 58.100 -0.032 0.000 1.204 316 Y CB 0.476 38.879 38.460 -0.095 0.000 1.122 316 Y HN 0.194 nan 8.280 nan 0.000 0.514 317 Y N 4.609 124.931 120.300 0.036 0.000 2.636 317 Y HA 0.248 4.799 4.550 0.002 0.000 0.334 317 Y C -0.538 175.325 175.900 -0.061 0.000 1.286 317 Y CA -1.377 56.749 58.100 0.043 0.000 1.688 317 Y CB -0.422 38.068 38.460 0.048 0.000 1.662 317 Y HN 0.580 nan 8.280 nan 0.000 0.465 318 N N 4.595 123.343 118.700 0.079 0.000 2.407 318 N HA 0.534 5.275 4.740 0.002 0.000 0.277 318 N C -1.568 173.751 175.510 -0.318 0.000 0.995 318 N CA -0.309 52.635 53.050 -0.177 0.000 0.903 318 N CB 0.898 39.260 38.487 -0.208 0.000 1.218 318 N HN 0.470 nan 8.380 nan 0.000 0.487 319 L N 1.788 122.786 121.223 -0.375 0.000 2.257 319 L HA 0.514 4.855 4.340 0.002 0.000 0.257 319 L C 0.977 177.637 176.870 -0.350 0.000 1.033 319 L CA -1.099 53.496 54.840 -0.409 0.000 0.835 319 L CB 1.148 43.181 42.059 -0.045 0.000 1.398 319 L HN 0.439 nan 8.230 nan 0.000 0.429 320 N N 0.840 119.460 118.700 -0.134 0.000 2.443 320 N HA -0.125 4.617 4.740 0.002 0.000 0.184 320 N C 0.355 175.837 175.510 -0.046 0.000 1.037 320 N CA 0.955 53.979 53.050 -0.045 0.000 0.896 320 N CB -0.195 38.322 38.487 0.051 0.000 0.959 320 N HN 0.617 nan 8.380 nan 0.000 0.442 321 D N -1.454 118.910 120.400 -0.060 0.000 2.563 321 D HA 0.086 4.727 4.640 0.002 0.000 0.237 321 D C 0.003 176.245 176.300 -0.097 0.000 1.282 321 D CA -0.204 53.762 54.000 -0.057 0.000 0.816 321 D CB 0.234 41.016 40.800 -0.031 0.000 1.066 321 D HN -0.041 nan 8.370 nan 0.000 0.501 322 R N 0.970 121.383 120.500 -0.146 0.000 2.569 322 R HA 0.140 4.481 4.340 0.002 0.000 0.293 322 R C -1.619 174.555 176.300 -0.209 0.000 1.186 322 R CA -0.473 55.502 56.100 -0.209 0.000 0.956 322 R CB 0.991 31.084 30.300 -0.345 0.000 1.196 322 R HN -0.133 nan 8.270 nan 0.000 0.444 323 D N 2.692 123.003 120.400 -0.147 0.000 2.346 323 D HA 0.094 4.735 4.640 0.002 0.000 0.260 323 D C 0.721 176.919 176.300 -0.170 0.000 1.252 323 D CA 0.469 54.402 54.000 -0.112 0.000 0.895 323 D CB 1.441 42.212 40.800 -0.050 0.000 1.097 323 D HN 0.814 nan 8.370 nan 0.000 0.489 324 G N 2.715 111.354 108.800 -0.268 0.000 3.088 324 G HA2 -0.108 3.853 3.960 0.002 0.000 0.217 324 G HA3 -0.108 3.853 3.960 0.002 0.000 0.217 324 G C 0.656 175.247 174.900 -0.514 0.000 1.159 324 G CA 0.145 45.026 45.100 -0.365 0.000 0.760 324 G HN 0.459 nan 8.290 nan 0.000 0.550 325 Y N -0.598 119.655 120.300 -0.077 0.000 2.559 325 Y HA 0.292 4.843 4.550 0.002 0.000 0.279 325 Y C 2.587 178.419 175.900 -0.112 0.000 1.117 325 Y CA -0.033 57.984 58.100 -0.138 0.000 1.263 325 Y CB 0.061 38.383 38.460 -0.229 0.000 1.230 325 Y HN 0.060 nan 8.280 nan 0.000 0.528 326 R N 0.576 121.102 120.500 0.044 0.000 2.189 326 R HA -0.072 4.270 4.340 0.002 0.000 0.223 326 R C -1.127 175.171 176.300 -0.004 0.000 1.092 326 R CA 0.937 57.044 56.100 0.011 0.000 0.989 326 R CB -0.948 29.356 30.300 0.006 0.000 0.876 326 R HN 0.212 nan 8.270 nan 0.000 0.457 327 P HA -0.150 nan 4.420 nan 0.000 0.218 327 P C 0.870 178.171 177.300 0.001 0.000 1.148 327 P CA 1.286 64.379 63.100 -0.013 0.000 0.822 327 P CB 0.050 31.737 31.700 -0.023 0.000 0.784 328 I N -0.792 119.784 120.570 0.009 0.000 2.202 328 I HA -0.221 3.950 4.170 0.002 0.000 0.242 328 I C 2.340 178.465 176.117 0.012 0.000 1.091 328 I CA 1.349 62.664 61.300 0.024 0.000 1.368 328 I CB -0.910 37.117 38.000 0.046 0.000 1.058 328 I HN -0.096 nan 8.210 nan 0.000 0.410 329 A N 0.977 123.796 122.820 -0.002 0.000 1.917 329 A HA -0.290 4.031 4.320 0.002 0.000 0.219 329 A C 2.368 179.949 177.584 -0.005 0.000 1.182 329 A CA 2.229 54.258 52.037 -0.014 0.000 0.633 329 A CB -0.673 18.312 19.000 -0.025 0.000 0.819 329 A HN 0.356 nan 8.150 nan 0.000 0.448 330 R N -1.038 119.461 120.500 -0.002 0.000 2.081 330 R HA -0.095 4.246 4.340 0.002 0.000 0.235 330 R C 2.224 178.515 176.300 -0.015 0.000 1.131 330 R CA 1.801 57.897 56.100 -0.006 0.000 0.960 330 R CB -0.373 29.924 30.300 -0.005 0.000 0.856 330 R HN 0.492 nan 8.270 nan 0.000 0.436 331 M N 0.347 119.947 119.600 0.000 0.000 2.117 331 M HA -0.145 4.336 4.480 0.002 0.000 0.262 331 M C 1.752 178.081 176.300 0.048 0.000 1.065 331 M CA 1.745 57.055 55.300 0.017 0.000 1.114 331 M CB -0.333 32.291 32.600 0.040 0.000 1.361 331 M HN 0.341 nan 8.290 nan 0.000 0.408 332 L N 0.279 121.531 121.223 0.047 0.000 2.201 332 L HA -0.169 4.172 4.340 0.002 0.000 0.212 332 L C 2.584 179.452 176.870 -0.004 0.000 1.105 332 L CA 1.312 56.189 54.840 0.061 0.000 0.775 332 L CB -0.712 41.357 42.059 0.015 0.000 0.913 332 L HN 0.452 nan 8.230 nan 0.000 0.440 333 S N 0.763 116.435 115.700 -0.047 0.000 2.399 333 S HA -0.224 4.247 4.470 0.002 0.000 0.231 333 S C 1.994 176.461 174.600 -0.222 0.000 1.022 333 S CA 1.015 59.164 58.200 -0.086 0.000 0.983 333 S CB -0.431 62.742 63.200 -0.044 0.000 0.803 333 S HN 0.579 nan 8.310 nan 0.000 0.480 334 R N 0.365 120.689 120.500 -0.293 0.000 2.189 334 R HA 0.074 4.415 4.340 0.002 0.000 0.218 334 R C 1.465 177.332 176.300 -0.722 0.000 1.074 334 R CA 1.300 57.122 56.100 -0.464 0.000 0.991 334 R CB -0.730 29.308 30.300 -0.435 0.000 0.883 334 R HN 0.493 nan 8.270 nan 0.000 0.457 335 H N 0.536 119.393 119.070 -0.356 0.000 2.539 335 H HA 0.087 4.645 4.556 0.002 0.000 0.269 335 H C -0.266 174.884 175.328 -0.296 0.000 0.980 335 H CA 0.521 56.389 56.048 -0.300 0.000 1.152 335 H CB -0.041 29.647 29.762 -0.122 0.000 1.407 335 H HN 0.502 nan 8.280 nan 0.000 0.564 336 H N -1.109 117.984 119.070 0.039 0.000 2.820 336 H HA -0.112 4.445 4.556 0.002 0.000 0.295 336 H C 0.417 175.723 175.328 -0.038 0.000 1.187 336 H CA 0.276 56.317 56.048 -0.012 0.000 1.144 336 H CB -1.646 28.105 29.762 -0.018 0.000 1.354 336 H HN 0.487 nan 8.280 nan 0.000 0.395 337 A N 0.334 123.166 122.820 0.021 0.000 2.269 337 A HA 0.696 5.017 4.320 0.002 0.000 0.319 337 A C 0.414 177.956 177.584 -0.070 0.000 1.110 337 A CA -0.661 51.362 52.037 -0.023 0.000 0.847 337 A CB 0.932 19.925 19.000 -0.011 0.000 1.161 337 A HN 0.309 nan 8.150 nan 0.000 0.497 338 I N 0.930 121.443 120.570 -0.096 0.000 2.365 338 I HA 0.206 4.377 4.170 0.002 0.000 0.291 338 I C -0.193 175.896 176.117 -0.047 0.000 1.004 338 I CA -0.073 61.166 61.300 -0.101 0.000 1.311 338 I CB 1.203 39.139 38.000 -0.107 0.000 1.401 338 I HN 0.515 nan 8.210 nan 0.000 0.491 339 L N 7.753 128.952 121.223 -0.041 0.000 2.283 339 L HA 0.288 4.629 4.340 0.002 0.000 0.287 339 L C 0.020 176.904 176.870 0.023 0.000 1.073 339 L CA -0.009 54.817 54.840 -0.022 0.000 0.822 339 L CB 0.125 42.142 42.059 -0.070 0.000 1.186 339 L HN 0.671 nan 8.230 nan 0.000 0.436 340 N N 4.204 122.937 118.700 0.054 0.000 2.426 340 N HA 0.225 4.966 4.740 0.002 0.000 0.257 340 N C -1.132 174.469 175.510 0.152 0.000 1.002 340 N CA -0.528 52.577 53.050 0.092 0.000 0.942 340 N CB 0.811 39.329 38.487 0.052 0.000 1.112 340 N HN 0.361 nan 8.380 nan 0.000 0.499 341 F N 1.936 121.862 119.950 -0.039 0.000 2.572 341 F HA 0.511 5.039 4.527 0.002 0.000 0.342 341 F C 0.556 176.339 175.800 -0.029 0.000 1.064 341 F CA -0.318 57.641 58.000 -0.067 0.000 1.008 341 F CB 1.852 40.779 39.000 -0.122 0.000 1.303 341 F HN 0.243 nan 8.300 nan 0.000 0.492 342 T N -0.669 113.383 114.554 -0.836 0.000 2.724 342 T HA 0.399 4.750 4.350 0.002 0.000 0.274 342 T C -0.341 174.061 174.700 -0.497 0.000 0.984 342 T CA 0.258 62.062 62.100 -0.492 0.000 1.024 342 T CB 0.648 69.299 68.868 -0.362 0.000 1.320 342 T HN 0.847 nan 8.240 nan 0.000 0.555 343 C N 0.606 119.759 119.300 -0.245 0.000 4.465 343 C HA -0.104 4.357 4.460 0.002 0.000 0.274 343 C C 1.708 176.646 174.990 -0.086 0.000 1.337 343 C CA 0.096 59.018 59.018 -0.161 0.000 1.822 343 C CB -2.939 24.698 27.740 -0.172 0.000 1.357 343 C HN 0.834 nan 8.230 nan 0.000 0.753 344 L N 1.777 122.983 121.223 -0.029 0.000 2.265 344 L HA -0.097 4.244 4.340 0.002 0.000 0.215 344 L C 2.573 179.468 176.870 0.042 0.000 1.117 344 L CA 2.547 57.423 54.840 0.059 0.000 0.782 344 L CB -0.353 41.776 42.059 0.115 0.000 0.914 344 L HN 0.686 nan 8.230 nan 0.000 0.441 345 E N -1.084 119.105 120.200 -0.019 0.000 2.447 345 E HA -0.056 4.295 4.350 0.002 0.000 0.195 345 E C 0.672 177.225 176.600 -0.078 0.000 1.028 345 E CA 0.157 56.527 56.400 -0.049 0.000 0.876 345 E CB -0.102 29.537 29.700 -0.103 0.000 0.885 345 E HN 0.354 nan 8.360 nan 0.000 0.500 346 M N 1.661 121.201 119.600 -0.101 0.000 2.235 346 M HA 0.324 4.805 4.480 0.002 0.000 0.351 346 M C 0.301 176.530 176.300 -0.118 0.000 1.178 346 M CA -0.031 55.184 55.300 -0.142 0.000 1.143 346 M CB 1.229 33.691 32.600 -0.230 0.000 1.530 346 M HN -0.229 nan 8.290 nan 0.000 0.461 347 R N 1.161 121.596 120.500 -0.107 0.000 2.664 347 R HA 0.224 4.565 4.340 0.002 0.000 0.286 347 R C -0.081 176.165 176.300 -0.090 0.000 0.967 347 R CA -0.899 55.154 56.100 -0.079 0.000 0.933 347 R CB 1.361 31.633 30.300 -0.047 0.000 1.146 347 R HN 0.630 nan 8.270 nan 0.000 0.468 348 D N 0.556 120.913 120.400 -0.071 0.000 2.149 348 D HA -0.177 4.464 4.640 0.002 0.000 0.198 348 D C 1.695 177.978 176.300 -0.029 0.000 0.990 348 D CA 1.993 55.964 54.000 -0.050 0.000 0.839 348 D CB -0.099 40.685 40.800 -0.026 0.000 0.948 348 D HN 0.544 nan 8.370 nan 0.000 0.460 349 S N 0.125 115.810 115.700 -0.025 0.000 2.465 349 S HA -0.163 4.308 4.470 0.002 0.000 0.241 349 S C 1.531 176.116 174.600 -0.024 0.000 1.000 349 S CA 0.808 58.998 58.200 -0.018 0.000 0.964 349 S CB -0.348 62.843 63.200 -0.014 0.000 0.763 349 S HN 0.346 nan 8.310 nan 0.000 0.512 350 E N 0.532 120.707 120.200 -0.041 0.000 2.478 350 E HA 0.095 4.446 4.350 0.002 0.000 0.194 350 E C 0.055 176.631 176.600 -0.040 0.000 1.045 350 E CA 0.094 56.464 56.400 -0.050 0.000 0.868 350 E CB 0.156 29.810 29.700 -0.077 0.000 0.885 350 E HN 0.531 nan 8.360 nan 0.000 0.505 351 Q N 1.527 121.321 119.800 -0.011 0.000 2.235 351 Q HA 0.246 4.587 4.340 0.002 0.000 0.250 351 Q C -2.202 173.832 176.000 0.057 0.000 0.909 351 Q CA -2.527 53.308 55.803 0.053 0.000 0.910 351 Q CB 0.143 28.958 28.738 0.128 0.000 1.223 351 Q HN 0.022 nan 8.270 nan 0.000 0.432 352 P HA -0.019 nan 4.420 nan 0.000 0.264 352 P C 0.552 177.851 177.300 -0.001 0.000 1.193 352 P CA 0.276 63.399 63.100 0.039 0.000 0.763 352 P CB 0.845 32.579 31.700 0.056 0.000 0.810 353 S N 1.796 117.487 115.700 -0.014 0.000 2.387 353 S HA -0.172 4.299 4.470 0.002 0.000 0.230 353 S C 1.363 175.928 174.600 -0.059 0.000 1.035 353 S CA 1.740 59.926 58.200 -0.024 0.000 1.014 353 S CB -0.569 62.626 63.200 -0.009 0.000 0.836 353 S HN 0.695 nan 8.310 nan 0.000 0.466 354 D N 0.311 120.665 120.400 -0.077 0.000 2.363 354 D HA 0.099 4.740 4.640 0.002 0.000 0.226 354 D C 1.431 177.544 176.300 -0.312 0.000 1.020 354 D CA 0.718 54.658 54.000 -0.100 0.000 0.892 354 D CB -0.081 40.694 40.800 -0.042 0.000 0.900 354 D HN 0.436 nan 8.370 nan 0.000 0.531 355 A N 0.983 123.551 122.820 -0.420 0.000 2.123 355 A HA -0.033 4.288 4.320 0.002 0.000 0.214 355 A C 0.971 178.009 177.584 -0.911 0.000 1.152 355 A CA 0.015 51.562 52.037 -0.816 0.000 0.728 355 A CB -0.213 18.455 19.000 -0.554 0.000 0.814 355 A HN 0.056 nan 8.150 nan 0.000 0.464 356 K N 0.379 120.519 120.400 -0.433 0.000 3.257 356 K HA -0.137 4.184 4.320 0.002 0.000 0.270 356 K C -0.010 176.535 176.600 -0.093 0.000 0.984 356 K CA 0.996 57.168 56.287 -0.192 0.000 0.739 356 K CB -2.208 30.242 32.500 -0.082 0.000 1.351 356 K HN 0.548 nan 8.250 nan 0.000 0.463 357 S N -0.345 115.349 115.700 -0.011 0.000 2.457 357 S HA 0.576 5.047 4.470 0.002 0.000 0.289 357 S C 0.750 175.442 174.600 0.153 0.000 1.163 357 S CA 0.173 58.474 58.200 0.168 0.000 1.078 357 S CB 1.277 64.660 63.200 0.305 0.000 0.987 357 S HN 0.430 nan 8.310 nan 0.000 0.482 358 G N 5.557 114.458 108.800 0.168 0.000 4.959 358 G HA2 0.345 4.306 3.960 0.002 0.000 0.297 358 G HA3 0.345 4.306 3.960 0.002 0.000 0.297 358 G C -1.639 173.144 174.900 -0.195 0.000 1.351 358 G CA -1.043 44.070 45.100 0.023 0.000 1.016 358 G HN 0.607 nan 8.290 nan 0.000 0.592 359 P HA -0.213 nan 4.420 nan 0.000 0.215 359 P C 1.516 178.685 177.300 -0.219 0.000 1.153 359 P CA 1.167 64.123 63.100 -0.240 0.000 0.853 359 P CB 0.421 31.878 31.700 -0.406 0.000 0.788 360 Q N -0.259 119.428 119.800 -0.189 0.000 2.124 360 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 360 Q C 2.111 177.945 176.000 -0.277 0.000 0.977 360 Q CA 1.447 57.138 55.803 -0.188 0.000 0.850 360 Q CB -0.367 28.291 28.738 -0.134 0.000 0.901 360 Q HN 0.306 nan 8.270 nan 0.000 0.429 361 E N 0.435 120.474 120.200 -0.268 0.000 2.158 361 E HA -0.116 4.235 4.350 0.002 0.000 0.191 361 E C 1.621 177.984 176.600 -0.394 0.000 0.982 361 E CA 0.323 56.568 56.400 -0.258 0.000 0.823 361 E CB -0.069 29.613 29.700 -0.030 0.000 0.766 361 E HN 0.137 nan 8.360 nan 0.000 0.468 362 L N 0.071 120.886 121.223 -0.680 0.000 2.027 362 L HA -0.113 4.228 4.340 0.002 0.000 0.206 362 L C 1.979 178.626 176.870 -0.372 0.000 1.074 362 L CA 1.403 55.833 54.840 -0.683 0.000 0.745 362 L CB -0.510 41.167 42.059 -0.636 0.000 0.898 362 L HN 0.004 nan 8.230 nan 0.000 0.433 363 V N -0.155 119.621 119.914 -0.230 0.000 2.287 363 V HA -0.352 3.769 4.120 0.002 0.000 0.248 363 V C 2.613 178.517 176.094 -0.318 0.000 1.053 363 V CA 2.191 64.406 62.300 -0.141 0.000 1.027 363 V CB -0.683 31.134 31.823 -0.010 0.000 0.646 363 V HN 0.584 nan 8.190 nan 0.000 0.447 364 Q N -0.707 118.784 119.800 -0.516 0.000 2.124 364 Q HA -0.273 4.068 4.340 0.002 0.000 0.202 364 Q C 2.361 178.156 176.000 -0.342 0.000 0.977 364 Q CA 1.800 57.130 55.803 -0.788 0.000 0.850 364 Q CB -0.210 27.952 28.738 -0.961 0.000 0.901 364 Q HN 0.680 nan 8.270 nan 0.000 0.429 365 Q N 0.349 119.999 119.800 -0.251 0.000 2.046 365 Q HA -0.152 4.189 4.340 0.002 0.000 0.200 365 Q C 2.104 177.980 176.000 -0.207 0.000 0.975 365 Q CA 1.444 57.169 55.803 -0.130 0.000 0.836 365 Q CB 0.166 28.897 28.738 -0.011 0.000 0.896 365 Q HN 0.252 nan 8.270 nan 0.000 0.428 366 V N 1.269 120.916 119.914 -0.445 0.000 2.358 366 V HA -0.252 3.869 4.120 0.002 0.000 0.246 366 V C 2.352 178.148 176.094 -0.496 0.000 1.047 366 V CA 1.364 63.278 62.300 -0.643 0.000 1.035 366 V CB -0.478 30.490 31.823 -1.424 0.000 0.658 366 V HN 0.386 nan 8.190 nan 0.000 0.452 367 L N -0.386 120.569 121.223 -0.445 0.000 2.093 367 L HA -0.096 4.245 4.340 0.002 0.000 0.208 367 L C 2.580 179.194 176.870 -0.428 0.000 1.085 367 L CA 1.443 55.931 54.840 -0.586 0.000 0.755 367 L CB -0.865 40.862 42.059 -0.553 0.000 0.904 367 L HN 0.300 nan 8.230 nan 0.000 0.435 368 S N 0.594 116.366 115.700 0.120 0.000 2.382 368 S HA -0.107 4.364 4.470 0.002 0.000 0.228 368 S C 2.096 176.890 174.600 0.323 0.000 1.027 368 S CA 1.219 59.754 58.200 0.558 0.000 0.991 368 S CB -0.553 62.920 63.200 0.454 0.000 0.823 368 S HN 0.600 nan 8.310 nan 0.000 0.469 369 G N 1.327 110.169 108.800 0.070 0.000 2.440 369 G HA2 -0.087 3.874 3.960 0.002 0.000 0.218 369 G HA3 -0.087 3.874 3.960 0.002 0.000 0.218 369 G C 1.418 176.335 174.900 0.028 0.000 1.154 369 G CA 0.986 46.105 45.100 0.032 0.000 0.767 369 G HN 0.561 nan 8.290 nan 0.000 0.552 370 G N -0.221 108.528 108.800 -0.086 0.000 2.404 370 G HA2 -0.152 3.809 3.960 0.002 0.000 0.215 370 G HA3 -0.152 3.809 3.960 0.002 0.000 0.215 370 G C 1.583 176.505 174.900 0.036 0.000 1.174 370 G CA 0.766 45.798 45.100 -0.112 0.000 0.780 370 G HN 0.384 nan 8.290 nan 0.000 0.537 371 W N 0.839 122.218 121.300 0.132 0.000 2.425 371 W HA 0.089 4.750 4.660 0.002 0.000 0.277 371 W C 2.602 179.230 176.519 0.182 0.000 1.231 371 W CA 0.600 58.009 57.345 0.106 0.000 1.248 371 W CB -0.485 28.973 29.460 -0.004 0.000 1.117 371 W HN 0.255 nan 8.180 nan 0.000 0.568 372 R N 0.934 121.728 120.500 0.489 0.000 2.115 372 R HA -0.114 4.227 4.340 0.002 0.000 0.230 372 R C 1.650 178.068 176.300 0.195 0.000 1.111 372 R CA 1.417 57.727 56.100 0.350 0.000 0.976 372 R CB -0.184 30.267 30.300 0.252 0.000 0.870 372 R HN -0.170 nan 8.270 nan 0.000 0.445 373 E N 0.558 120.847 120.200 0.148 0.000 2.502 373 E HA -0.068 4.283 4.350 0.002 0.000 0.194 373 E C -0.334 176.318 176.600 0.086 0.000 1.062 373 E CA 0.425 56.878 56.400 0.088 0.000 0.867 373 E CB -0.002 29.728 29.700 0.050 0.000 0.888 373 E HN 0.307 nan 8.360 nan 0.000 0.510 374 D N 0.380 120.857 120.400 0.129 0.000 2.718 374 D HA -0.179 4.463 4.640 0.002 0.000 0.242 374 D C -0.375 175.976 176.300 0.085 0.000 1.123 374 D CA 0.514 54.586 54.000 0.121 0.000 0.690 374 D CB -1.461 39.392 40.800 0.089 0.000 1.059 374 D HN 0.389 nan 8.370 nan 0.000 0.429 375 I N -3.440 117.178 120.570 0.079 0.000 3.237 375 I HA 0.660 4.831 4.170 0.002 0.000 0.308 375 I C 0.292 176.429 176.117 0.033 0.000 1.093 375 I CA -1.336 59.977 61.300 0.023 0.000 1.001 375 I CB 1.469 39.460 38.000 -0.015 0.000 1.245 375 I HN -0.191 nan 8.210 nan 0.000 0.485 376 R N 1.215 121.680 120.500 -0.058 0.000 2.368 376 R HA 0.702 5.043 4.340 0.002 0.000 0.302 376 R C -1.298 174.982 176.300 -0.034 0.000 1.002 376 R CA -0.739 55.326 56.100 -0.058 0.000 0.929 376 R CB 2.000 32.052 30.300 -0.413 0.000 1.073 376 R HN 0.472 nan 8.270 nan 0.000 0.464 377 V N 2.516 122.470 119.914 0.065 0.000 2.448 377 V HA 0.661 4.782 4.120 0.002 0.000 0.295 377 V C -0.194 176.002 176.094 0.170 0.000 1.025 377 V CA -0.555 61.743 62.300 -0.004 0.000 0.859 377 V CB 1.497 33.126 31.823 -0.323 0.000 0.988 377 V HN 0.964 nan 8.190 nan 0.000 0.431 378 A N 3.449 126.366 122.820 0.162 0.000 2.389 378 A HA 1.082 5.403 4.320 0.002 0.000 0.293 378 A C 0.044 177.740 177.584 0.187 0.000 1.186 378 A CA -0.200 51.975 52.037 0.229 0.000 0.828 378 A CB 2.074 21.224 19.000 0.250 0.000 1.369 378 A HN 1.344 nan 8.150 nan 0.000 0.446 379 G N -1.030 107.888 108.800 0.198 0.000 2.576 379 G HA2 0.581 4.542 3.960 0.002 0.000 0.290 379 G HA3 0.581 4.542 3.960 0.002 0.000 0.290 379 G C -1.696 173.295 174.900 0.152 0.000 1.442 379 G CA -0.560 44.641 45.100 0.168 0.000 0.792 379 G HN 0.710 nan 8.290 nan 0.000 0.491 380 E N -0.216 120.034 120.200 0.085 0.000 2.392 380 E HA 0.333 4.684 4.350 0.002 0.000 0.269 380 E C -0.669 175.937 176.600 0.011 0.000 0.924 380 E CA -1.113 55.325 56.400 0.063 0.000 0.784 380 E CB 2.122 31.831 29.700 0.015 0.000 1.292 380 E HN 0.627 nan 8.360 nan 0.000 0.447 381 N N 0.273 118.964 118.700 -0.015 0.000 2.524 381 N HA 0.194 4.935 4.740 0.002 0.000 0.283 381 N C 0.019 175.460 175.510 -0.116 0.000 1.142 381 N CA -0.107 52.896 53.050 -0.079 0.000 0.984 381 N CB 1.713 40.126 38.487 -0.124 0.000 1.155 381 N HN 0.505 nan 8.380 nan 0.000 0.467 382 A N 2.099 124.851 122.820 -0.114 0.000 1.935 382 A HA 0.202 4.523 4.320 0.002 0.000 0.214 382 A C 0.972 178.498 177.584 -0.096 0.000 1.178 382 A CA 0.525 52.510 52.037 -0.087 0.000 0.640 382 A CB -0.054 18.918 19.000 -0.047 0.000 0.825 382 A HN 0.647 nan 8.150 nan 0.000 0.447 383 L N 0.072 121.214 121.223 -0.136 0.000 2.341 383 L HA 0.392 4.733 4.340 0.002 0.000 0.267 383 L C -2.513 174.217 176.870 -0.234 0.000 1.009 383 L CA -2.571 52.177 54.840 -0.153 0.000 0.819 383 L CB 2.181 44.157 42.059 -0.138 0.000 1.323 383 L HN -0.002 nan 8.230 nan 0.000 0.425 384 P HA 0.153 nan 4.420 nan 0.000 0.271 384 P C -1.198 175.817 177.300 -0.474 0.000 1.233 384 P CA -0.126 62.736 63.100 -0.398 0.000 0.764 384 P CB 0.663 32.201 31.700 -0.269 0.000 0.825 385 R N 3.098 123.222 120.500 -0.626 0.000 2.621 385 R HA 0.286 4.628 4.340 0.002 0.000 0.284 385 R C -0.373 175.511 176.300 -0.693 0.000 0.998 385 R CA -0.573 55.193 56.100 -0.556 0.000 0.895 385 R CB 1.516 31.577 30.300 -0.399 0.000 1.195 385 R HN 0.448 nan 8.270 nan 0.000 0.450 386 Y N -0.450 119.769 120.300 -0.135 0.000 2.527 386 Y HA 0.085 4.636 4.550 0.001 0.000 0.247 386 Y C 0.620 176.430 175.900 -0.151 0.000 1.138 386 Y CA -0.661 57.398 58.100 -0.068 0.000 1.228 386 Y CB 0.709 39.199 38.460 0.049 0.000 1.252 386 Y HN 0.464 nan 8.280 nan 0.000 0.531 387 D N -0.161 120.124 120.400 -0.192 0.000 2.277 387 D HA 0.308 4.949 4.640 0.002 0.000 0.250 387 D C 1.133 177.329 176.300 -0.174 0.000 1.032 387 D CA 0.076 54.010 54.000 -0.110 0.000 0.947 387 D CB 2.221 42.978 40.800 -0.072 0.000 1.159 387 D HN 0.060 nan 8.370 nan 0.000 0.460 388 A N 1.630 124.474 122.820 0.041 0.000 2.024 388 A HA -0.196 4.125 4.320 0.002 0.000 0.220 388 A C 2.152 179.761 177.584 0.041 0.000 1.164 388 A CA 2.432 54.542 52.037 0.121 0.000 0.643 388 A CB -1.078 17.987 19.000 0.109 0.000 0.806 388 A HN 0.801 nan 8.150 nan 0.000 0.451 389 T N -2.786 111.755 114.554 -0.023 0.000 2.942 389 T HA 0.181 4.532 4.350 0.002 0.000 0.265 389 T C 1.918 176.582 174.700 -0.059 0.000 1.062 389 T CA 1.450 63.538 62.100 -0.021 0.000 1.139 389 T CB -0.454 68.399 68.868 -0.026 0.000 0.883 389 T HN 0.521 nan 8.240 nan 0.000 0.468 390 A N 0.641 123.364 122.820 -0.162 0.000 1.877 390 A HA 0.035 4.356 4.320 0.002 0.000 0.216 390 A C 2.166 179.641 177.584 -0.182 0.000 1.186 390 A CA 1.390 53.292 52.037 -0.226 0.000 0.620 390 A CB -1.188 17.572 19.000 -0.400 0.000 0.822 390 A HN 0.577 nan 8.150 nan 0.000 0.443 391 Y N 0.720 120.940 120.300 -0.133 0.000 2.200 391 Y HA -0.132 4.418 4.550 0.001 0.000 0.290 391 Y C 2.376 178.274 175.900 -0.003 0.000 1.137 391 Y CA 1.136 59.110 58.100 -0.210 0.000 1.163 391 Y CB -0.571 37.750 38.460 -0.232 0.000 0.988 391 Y HN 0.317 nan 8.280 nan 0.000 0.518 392 N N -0.058 118.748 118.700 0.177 0.000 2.309 392 N HA -0.162 4.579 4.740 0.002 0.000 0.182 392 N C 1.795 177.377 175.510 0.120 0.000 1.018 392 N CA 1.017 54.148 53.050 0.136 0.000 0.876 392 N CB -0.235 38.307 38.487 0.092 0.000 0.972 392 N HN 0.349 nan 8.380 nan 0.000 0.434 393 Q N 0.978 120.835 119.800 0.095 0.000 2.123 393 Q HA 0.139 4.481 4.340 0.002 0.000 0.199 393 Q C 1.973 178.060 176.000 0.145 0.000 0.966 393 Q CA 0.857 56.720 55.803 0.101 0.000 0.845 393 Q CB -0.177 28.589 28.738 0.046 0.000 0.907 393 Q HN 0.374 nan 8.270 nan 0.000 0.439 394 I N -0.365 120.300 120.570 0.158 0.000 2.252 394 I HA -0.246 3.925 4.170 0.002 0.000 0.245 394 I C 1.921 178.189 176.117 0.252 0.000 1.102 394 I CA 0.969 62.404 61.300 0.225 0.000 1.385 394 I CB -0.243 37.922 38.000 0.275 0.000 1.064 394 I HN 0.185 nan 8.210 nan 0.000 0.414 395 I N 0.143 120.862 120.570 0.247 0.000 2.361 395 I HA -0.280 3.891 4.170 0.002 0.000 0.251 395 I C 2.449 178.623 176.117 0.096 0.000 1.133 395 I CA 0.972 62.362 61.300 0.150 0.000 1.413 395 I CB -0.228 37.842 38.000 0.117 0.000 1.073 395 I HN 0.246 nan 8.210 nan 0.000 0.424 396 L N 1.053 122.347 121.223 0.119 0.000 2.027 396 L HA -0.166 4.175 4.340 0.002 0.000 0.206 396 L C 2.136 179.075 176.870 0.115 0.000 1.074 396 L CA 1.930 56.830 54.840 0.100 0.000 0.745 396 L CB -0.927 41.227 42.059 0.159 0.000 0.898 396 L HN 0.201 nan 8.230 nan 0.000 0.433 397 N N 0.133 118.986 118.700 0.254 0.000 2.289 397 N HA -0.120 4.621 4.740 0.002 0.000 0.184 397 N C 1.760 177.422 175.510 0.253 0.000 1.016 397 N CA 1.328 54.596 53.050 0.363 0.000 0.872 397 N CB -0.282 38.438 38.487 0.389 0.000 0.973 397 N HN 0.547 nan 8.380 nan 0.000 0.433 398 A N 0.689 123.617 122.820 0.179 0.000 1.969 398 A HA 0.011 4.333 4.320 0.002 0.000 0.218 398 A C 1.139 178.767 177.584 0.074 0.000 1.169 398 A CA 0.981 53.111 52.037 0.154 0.000 0.635 398 A CB 0.117 19.177 19.000 0.099 0.000 0.810 398 A HN 0.148 nan 8.150 nan 0.000 0.445 399 R N -1.141 119.343 120.500 -0.027 0.000 2.639 399 R HA 0.222 4.563 4.340 0.002 0.000 0.273 399 R C -2.488 173.662 176.300 -0.250 0.000 1.732 399 R CA -1.442 54.575 56.100 -0.138 0.000 1.586 399 R CB 1.102 31.335 30.300 -0.113 0.000 1.263 399 R HN 0.158 nan 8.270 nan 0.000 0.615 400 P HA -0.164 nan 4.420 nan 0.000 0.216 400 P C 0.483 177.474 177.300 -0.515 0.000 1.150 400 P CA 1.304 63.906 63.100 -0.830 0.000 0.837 400 P CB 0.347 31.098 31.700 -1.582 0.000 0.786 401 Q N -1.090 118.486 119.800 -0.375 0.000 2.189 401 Q HA 0.356 4.697 4.340 0.002 0.000 0.221 401 Q C 0.734 176.639 176.000 -0.159 0.000 0.848 401 Q CA -0.058 55.614 55.803 -0.218 0.000 1.007 401 Q CB 0.258 28.871 28.738 -0.207 0.000 1.116 401 Q HN 0.123 nan 8.270 nan 0.000 0.481 402 G N 0.036 108.742 108.800 -0.156 0.000 2.693 402 G HA2 -0.253 3.708 3.960 0.002 0.000 0.226 402 G HA3 -0.253 3.708 3.960 0.002 0.000 0.226 402 G C -0.505 174.330 174.900 -0.109 0.000 1.354 402 G CA -0.681 44.354 45.100 -0.109 0.000 0.873 402 G HN 0.114 nan 8.290 nan 0.000 0.562 403 V N 1.351 121.215 119.914 -0.084 0.000 2.607 403 V HA 0.459 4.580 4.120 0.002 0.000 0.289 403 V C 0.590 176.641 176.094 -0.071 0.000 1.053 403 V CA -0.338 61.915 62.300 -0.077 0.000 0.996 403 V CB 1.605 33.388 31.823 -0.066 0.000 0.995 403 V HN 0.819 nan 8.190 nan 0.000 0.476 404 N N 3.375 122.033 118.700 -0.070 0.000 2.426 404 N HA 0.226 4.968 4.740 0.002 0.000 0.257 404 N C 0.590 176.072 175.510 -0.047 0.000 1.002 404 N CA -0.147 52.867 53.050 -0.060 0.000 0.942 404 N CB 0.816 39.264 38.487 -0.065 0.000 1.112 404 N HN 0.581 nan 8.380 nan 0.000 0.499 405 N N 2.299 120.975 118.700 -0.041 0.000 2.459 405 N HA -0.026 4.715 4.740 0.002 0.000 0.181 405 N C -0.442 175.050 175.510 -0.031 0.000 1.046 405 N CA 0.757 53.786 53.050 -0.034 0.000 0.904 405 N CB 0.078 38.547 38.487 -0.031 0.000 0.964 405 N HN 0.588 nan 8.380 nan 0.000 0.444 406 N N -0.327 118.353 118.700 -0.032 0.000 2.480 406 N HA 0.417 5.158 4.740 0.002 0.000 0.281 406 N C -0.172 175.320 175.510 -0.030 0.000 1.381 406 N CA -0.315 52.718 53.050 -0.028 0.000 0.903 406 N CB 1.558 40.029 38.487 -0.026 0.000 1.274 406 N HN 0.145 nan 8.380 nan 0.000 0.505 407 G N 0.477 109.258 108.800 -0.032 0.000 2.350 407 G HA2 0.062 4.023 3.960 0.002 0.000 0.276 407 G HA3 0.062 4.023 3.960 0.002 0.000 0.276 407 G C -3.277 171.602 174.900 -0.034 0.000 1.313 407 G CA -0.917 44.164 45.100 -0.032 0.000 0.903 407 G HN -0.090 nan 8.290 nan 0.000 0.490 408 P HA 0.378 nan 4.420 nan 0.000 0.275 408 P C -2.654 174.603 177.300 -0.071 0.000 1.228 408 P CA -0.976 62.102 63.100 -0.037 0.000 0.786 408 P CB 0.408 32.095 31.700 -0.022 0.000 0.927 409 P HA 0.073 nan 4.420 nan 0.000 0.269 409 P C 1.049 178.231 177.300 -0.198 0.000 1.215 409 P CA -0.072 62.941 63.100 -0.145 0.000 0.780 409 P CB 0.506 32.108 31.700 -0.163 0.000 0.898 410 K N 1.615 121.874 120.400 -0.236 0.000 2.097 410 K HA -0.041 4.280 4.320 0.002 0.000 0.206 410 K C 0.037 176.346 176.600 -0.484 0.000 1.049 410 K CA 1.153 57.265 56.287 -0.291 0.000 0.933 410 K CB -0.132 32.210 32.500 -0.264 0.000 0.717 410 K HN 0.377 nan 8.250 nan 0.000 0.442 411 L N 1.058 121.912 121.223 -0.615 0.000 2.381 411 L HA 0.335 4.676 4.340 0.002 0.000 0.274 411 L C -1.000 175.430 176.870 -0.733 0.000 0.988 411 L CA -0.863 53.344 54.840 -1.054 0.000 0.824 411 L CB 2.135 43.345 42.059 -1.416 0.000 1.263 411 L HN 0.066 nan 8.230 nan 0.000 0.410 412 S N 2.211 117.580 115.700 -0.552 0.000 2.550 412 S HA 0.685 5.156 4.470 0.002 0.000 0.270 412 S C -0.827 173.952 174.600 0.298 0.000 1.145 412 S CA -1.060 57.087 58.200 -0.089 0.000 0.852 412 S CB 1.754 64.937 63.200 -0.029 0.000 1.119 412 S HN 0.493 nan 8.310 nan 0.000 0.465 413 M N 1.812 121.648 119.600 0.394 0.000 2.255 413 M HA 0.364 4.845 4.480 0.002 0.000 0.336 413 M C 0.421 176.979 176.300 0.430 0.000 1.135 413 M CA -0.462 55.122 55.300 0.473 0.000 1.145 413 M CB 0.337 33.155 32.600 0.363 0.000 1.473 413 M HN 0.862 nan 8.290 nan 0.000 0.462 414 F N 0.759 120.891 119.950 0.303 0.000 2.407 414 F HA 0.213 4.741 4.527 0.002 0.000 0.299 414 F C 0.903 176.959 175.800 0.428 0.000 1.097 414 F CA 1.013 59.212 58.000 0.333 0.000 1.422 414 F CB 0.291 39.408 39.000 0.194 0.000 1.067 414 F HN 0.566 nan 8.300 nan 0.000 0.539 415 G N -0.822 108.200 108.800 0.370 0.000 2.338 415 G HA2 0.450 4.411 3.960 0.002 0.000 0.295 415 G HA3 0.450 4.411 3.960 0.002 0.000 0.295 415 G C -2.289 172.807 174.900 0.327 0.000 1.461 415 G CA -0.540 44.763 45.100 0.339 0.000 0.817 415 G HN -0.025 nan 8.290 nan 0.000 0.556 416 V N 0.255 120.368 119.914 0.333 0.000 2.686 416 V HA 0.669 4.790 4.120 0.002 0.000 0.306 416 V C -0.214 176.124 176.094 0.407 0.000 1.065 416 V CA -0.657 61.837 62.300 0.323 0.000 0.894 416 V CB 2.126 34.128 31.823 0.298 0.000 1.004 416 V HN 0.893 nan 8.190 nan 0.000 0.424 417 T N 4.545 119.313 114.554 0.358 0.000 2.743 417 T HA 0.399 4.750 4.350 0.002 0.000 0.292 417 T C -0.743 174.162 174.700 0.341 0.000 0.972 417 T CA -0.119 62.200 62.100 0.365 0.000 0.967 417 T CB 0.449 69.460 68.868 0.238 0.000 0.926 417 T HN 0.519 nan 8.240 nan 0.000 0.459 418 Y N 3.905 124.388 120.300 0.304 0.000 2.316 418 Y HA 0.476 5.027 4.550 0.002 0.000 0.331 418 Y C -0.757 175.249 175.900 0.177 0.000 1.083 418 Y CA -1.227 57.039 58.100 0.276 0.000 1.206 418 Y CB 0.457 39.196 38.460 0.465 0.000 1.195 418 Y HN 0.432 nan 8.280 nan 0.000 0.497 419 L N 7.799 128.692 121.223 -0.550 0.000 2.255 419 L HA 0.442 4.783 4.340 0.002 0.000 0.289 419 L C -0.344 176.212 176.870 -0.524 0.000 1.046 419 L CA -0.031 54.582 54.840 -0.379 0.000 0.816 419 L CB 0.329 42.239 42.059 -0.249 0.000 1.197 419 L HN 0.753 nan 8.230 nan 0.000 0.427 420 R N 2.697 123.099 120.500 -0.163 0.000 1.200 420 R HA -0.135 4.206 4.340 0.002 0.000 0.419 420 R C -0.829 175.554 176.300 0.139 0.000 1.345 420 R CA -0.013 56.097 56.100 0.016 0.000 1.193 420 R CB -0.196 30.107 30.300 0.004 0.000 3.456 420 R HN 0.560 nan 8.270 nan 0.000 0.497 421 L N 3.912 125.218 121.223 0.139 0.000 2.418 421 L HA 0.299 4.640 4.340 0.002 0.000 0.274 421 L C 0.235 177.158 176.870 0.088 0.000 1.135 421 L CA 0.664 55.572 54.840 0.113 0.000 0.870 421 L CB 0.627 42.740 42.059 0.090 0.000 1.154 421 L HN 0.833 nan 8.230 nan 0.000 0.462 422 S N 1.600 117.347 115.700 0.079 0.000 2.625 422 S HA 0.346 4.817 4.470 0.002 0.000 0.271 422 S C 0.048 174.639 174.600 -0.015 0.000 1.161 422 S CA -0.936 57.294 58.200 0.051 0.000 0.820 422 S CB 1.486 64.747 63.200 0.102 0.000 1.137 422 S HN 0.572 nan 8.310 nan 0.000 0.470 423 D N 0.848 121.225 120.400 -0.039 0.000 2.264 423 D HA -0.018 4.623 4.640 0.002 0.000 0.208 423 D C 0.763 176.989 176.300 -0.122 0.000 0.966 423 D CA 1.236 55.186 54.000 -0.084 0.000 0.864 423 D CB -0.355 40.404 40.800 -0.068 0.000 0.933 423 D HN 0.619 nan 8.370 nan 0.000 0.499 424 D N 0.131 120.451 120.400 -0.133 0.000 2.117 424 D HA -0.104 4.537 4.640 0.002 0.000 0.198 424 D C 1.963 178.043 176.300 -0.366 0.000 0.982 424 D CA 0.285 54.104 54.000 -0.302 0.000 0.828 424 D CB -0.102 40.462 40.800 -0.394 0.000 0.967 424 D HN 0.048 nan 8.370 nan 0.000 0.464 425 L N 0.175 121.323 121.223 -0.124 0.000 2.046 425 L HA -0.085 4.256 4.340 0.002 0.000 0.208 425 L C 1.463 178.302 176.870 -0.051 0.000 1.077 425 L CA 1.479 56.347 54.840 0.047 0.000 0.747 425 L CB -0.319 41.829 42.059 0.149 0.000 0.896 425 L HN 0.034 nan 8.230 nan 0.000 0.432 426 L N -0.183 120.903 121.223 -0.228 0.000 2.610 426 L HA 0.072 4.413 4.340 0.002 0.000 0.232 426 L C 1.175 177.894 176.870 -0.252 0.000 1.149 426 L CA 0.691 55.255 54.840 -0.460 0.000 0.872 426 L CB -1.416 40.375 42.059 -0.447 0.000 0.992 426 L HN 0.460 nan 8.230 nan 0.000 0.447 427 Q N 0.641 120.356 119.800 -0.141 0.000 2.392 427 Q HA -0.079 4.262 4.340 0.002 0.000 0.262 427 Q C 1.314 177.315 176.000 0.001 0.000 1.003 427 Q CA 0.074 55.825 55.803 -0.086 0.000 0.888 427 Q CB 0.925 29.596 28.738 -0.112 0.000 1.260 427 Q HN 0.107 nan 8.270 nan 0.000 0.435 428 K N 2.320 122.730 120.400 0.016 0.000 2.001 428 K HA -0.184 4.137 4.320 0.002 0.000 0.214 428 K C 1.717 178.375 176.600 0.097 0.000 1.050 428 K CA 2.143 58.472 56.287 0.070 0.000 0.934 428 K CB -0.321 32.203 32.500 0.039 0.000 0.718 428 K HN 0.620 nan 8.250 nan 0.000 0.443 429 S N 0.901 116.638 115.700 0.061 0.000 2.382 429 S HA -0.077 4.394 4.470 0.002 0.000 0.228 429 S C 1.622 176.287 174.600 0.107 0.000 1.027 429 S CA 1.058 59.299 58.200 0.069 0.000 0.991 429 S CB -0.209 63.017 63.200 0.043 0.000 0.823 429 S HN 0.354 nan 8.310 nan 0.000 0.469 430 N N 0.589 119.351 118.700 0.102 0.000 2.142 430 N HA -0.028 4.713 4.740 0.002 0.000 0.186 430 N C 1.302 176.984 175.510 0.287 0.000 1.023 430 N CA 0.909 54.059 53.050 0.166 0.000 0.852 430 N CB -0.520 37.988 38.487 0.034 0.000 0.998 430 N HN 0.358 nan 8.380 nan 0.000 0.424 431 F N 1.949 121.939 119.950 0.067 0.000 2.325 431 F HA 0.050 4.579 4.527 0.003 0.000 0.299 431 F C 1.767 177.638 175.800 0.118 0.000 1.090 431 F CA 0.592 58.649 58.000 0.096 0.000 1.392 431 F CB -0.244 38.778 39.000 0.036 0.000 1.053 431 F HN -0.043 nan 8.300 nan 0.000 0.521 432 N N 0.646 119.429 118.700 0.138 0.000 2.166 432 N HA -0.164 4.577 4.740 0.002 0.000 0.186 432 N C 1.994 177.496 175.510 -0.013 0.000 1.019 432 N CA 1.680 54.743 53.050 0.022 0.000 0.856 432 N CB -0.380 38.135 38.487 0.047 0.000 0.993 432 N HN 0.322 nan 8.380 nan 0.000 0.426 433 I N -0.669 119.942 120.570 0.069 0.000 2.286 433 I HA -0.182 3.989 4.170 0.002 0.000 0.245 433 I C 1.888 177.965 176.117 -0.066 0.000 1.104 433 I CA 0.514 61.857 61.300 0.072 0.000 1.397 433 I CB -0.206 37.931 38.000 0.228 0.000 1.072 433 I HN -0.017 nan 8.210 nan 0.000 0.417 434 F N 2.196 122.017 119.950 -0.215 0.000 2.171 434 F HA -0.210 4.319 4.527 0.003 0.000 0.300 434 F C 2.329 177.861 175.800 -0.445 0.000 1.090 434 F CA 1.682 59.416 58.000 -0.444 0.000 1.293 434 F CB -0.196 38.644 39.000 -0.266 0.000 1.013 434 F HN -0.147 nan 8.300 nan 0.000 0.486 435 K N 0.128 120.274 120.400 -0.423 0.000 2.097 435 K HA -0.146 4.175 4.320 0.002 0.000 0.205 435 K C 2.036 178.370 176.600 -0.444 0.000 1.050 435 K CA 1.418 57.404 56.287 -0.501 0.000 0.938 435 K CB -0.125 32.141 32.500 -0.390 0.000 0.718 435 K HN 0.264 nan 8.250 nan 0.000 0.442 436 K N 0.074 120.279 120.400 -0.326 0.000 2.097 436 K HA -0.122 4.199 4.320 0.002 0.000 0.205 436 K C 1.968 178.369 176.600 -0.331 0.000 1.050 436 K CA 1.049 57.177 56.287 -0.265 0.000 0.938 436 K CB -0.169 32.240 32.500 -0.152 0.000 0.718 436 K HN 0.087 nan 8.250 nan 0.000 0.442 437 F N 1.751 121.331 119.950 -0.617 0.000 2.134 437 F HA -0.204 4.324 4.527 0.002 0.000 0.299 437 F C 1.813 177.171 175.800 -0.737 0.000 1.097 437 F CA 1.124 58.696 58.000 -0.713 0.000 1.264 437 F CB -0.436 37.840 39.000 -1.206 0.000 1.001 437 F HN -0.300 nan 8.300 nan 0.000 0.479 438 V N 0.604 119.809 119.914 -1.182 0.000 2.427 438 V HA -0.251 3.870 4.120 0.002 0.000 0.248 438 V C 2.412 177.844 176.094 -1.104 0.000 1.051 438 V CA 1.671 63.174 62.300 -1.328 0.000 1.048 438 V CB -0.826 30.334 31.823 -1.105 0.000 0.666 438 V HN 0.474 nan 8.190 nan 0.000 0.456 439 L N 0.137 120.945 121.223 -0.692 0.000 2.017 439 L HA -0.129 4.212 4.340 0.002 0.000 0.208 439 L C 2.414 179.047 176.870 -0.395 0.000 1.073 439 L CA 1.989 56.563 54.840 -0.443 0.000 0.745 439 L CB -0.689 41.197 42.059 -0.290 0.000 0.894 439 L HN 0.129 nan 8.230 nan 0.000 0.432 440 K N -0.980 119.180 120.400 -0.400 0.000 2.103 440 K HA -0.037 4.284 4.320 0.002 0.000 0.204 440 K C 2.053 178.442 176.600 -0.352 0.000 1.052 440 K CA 1.113 57.224 56.287 -0.294 0.000 0.945 440 K CB -0.463 31.914 32.500 -0.205 0.000 0.722 440 K HN 0.326 nan 8.250 nan 0.000 0.443 441 M N 0.275 119.537 119.600 -0.563 0.000 2.149 441 M HA -0.142 4.339 4.480 0.002 0.000 0.261 441 M C 1.547 177.542 176.300 -0.509 0.000 1.064 441 M CA 1.627 56.581 55.300 -0.577 0.000 1.102 441 M CB -1.093 30.973 32.600 -0.891 0.000 1.369 441 M HN 0.296 nan 8.290 nan 0.000 0.408 442 H N -0.264 118.371 119.070 -0.724 0.000 2.543 442 H HA 0.281 4.838 4.556 0.002 0.000 0.269 442 H C 0.782 175.849 175.328 -0.434 0.000 1.005 442 H CA 0.028 55.532 56.048 -0.907 0.000 1.146 442 H CB 0.083 29.317 29.762 -0.879 0.000 1.353 442 H HN 0.492 nan 8.280 nan 0.000 0.595 443 A N 1.634 124.324 122.820 -0.218 0.000 2.791 443 A HA -0.266 4.055 4.320 0.002 0.000 0.292 443 A C 0.447 177.973 177.584 -0.097 0.000 1.487 443 A CA 0.750 52.706 52.037 -0.135 0.000 0.760 443 A CB -1.970 16.974 19.000 -0.095 0.000 1.031 443 A HN 0.727 nan 8.150 nan 0.000 0.503 444 D N -2.300 118.032 120.400 -0.114 0.000 3.077 444 D HA -0.169 4.472 4.640 0.002 0.000 0.217 444 D C 0.263 176.535 176.300 -0.047 0.000 1.162 444 D CA 2.015 55.965 54.000 -0.085 0.000 0.943 444 D CB -0.589 40.169 40.800 -0.069 0.000 1.122 444 D HN 0.887 nan 8.370 nan 0.000 0.413 445 Q N 0.534 120.321 119.800 -0.021 0.000 2.205 445 Q HA 0.337 4.678 4.340 0.002 0.000 0.249 445 Q C 0.298 176.326 176.000 0.048 0.000 0.948 445 Q CA -0.422 55.392 55.803 0.019 0.000 0.895 445 Q CB 0.999 29.777 28.738 0.067 0.000 1.249 445 Q HN 0.069 nan 8.270 nan 0.000 0.458 446 D N 0.572 120.998 120.400 0.044 0.000 2.368 446 D HA -0.021 4.620 4.640 0.002 0.000 0.240 446 D C -0.184 176.191 176.300 0.126 0.000 1.169 446 D CA -0.035 54.012 54.000 0.079 0.000 0.906 446 D CB 0.216 41.045 40.800 0.049 0.000 1.187 446 D HN 0.333 nan 8.370 nan 0.000 0.435 447 Y N 0.789 121.123 120.300 0.056 0.000 2.810 447 Y HA -0.006 4.545 4.550 0.002 0.000 0.332 447 Y C -0.250 175.642 175.900 -0.014 0.000 1.243 447 Y CA -0.460 57.663 58.100 0.039 0.000 1.537 447 Y CB 0.312 38.802 38.460 0.051 0.000 1.265 447 Y HN 0.262 nan 8.280 nan 0.000 0.572 448 C N 7.995 126.786 119.300 -0.848 0.000 2.321 448 C HA 0.709 5.170 4.460 0.002 0.000 0.323 448 C C 1.208 175.650 174.990 -0.913 0.000 1.191 448 C CA -0.129 58.414 59.018 -0.792 0.000 1.455 448 C CB -0.895 26.381 27.740 -0.775 0.000 2.083 448 C HN 1.097 nan 8.230 nan 0.000 0.442 449 A N 4.550 126.872 122.820 -0.829 0.000 1.969 449 A HA -0.002 4.319 4.320 0.002 0.000 0.218 449 A C 1.131 178.580 177.584 -0.225 0.000 1.169 449 A CA 1.245 53.000 52.037 -0.471 0.000 0.635 449 A CB -0.299 18.599 19.000 -0.170 0.000 0.810 449 A HN 0.817 nan 8.150 nan 0.000 0.445 450 N N -0.222 118.328 118.700 -0.250 0.000 2.462 450 N HA 0.316 5.057 4.740 0.002 0.000 0.242 450 N C -2.372 172.900 175.510 -0.397 0.000 1.010 450 N CA -2.313 50.598 53.050 -0.232 0.000 0.939 450 N CB 1.351 39.728 38.487 -0.183 0.000 1.127 450 N HN -0.099 nan 8.380 nan 0.000 0.509 451 P HA -0.120 nan 4.420 nan 0.000 0.220 451 P C 1.111 177.910 177.300 -0.835 0.000 1.148 451 P CA 0.921 63.429 63.100 -0.987 0.000 0.803 451 P CB 0.380 31.779 31.700 -0.501 0.000 0.782 452 Q N 0.328 119.878 119.800 -0.417 0.000 2.170 452 Q HA -0.202 4.139 4.340 0.002 0.000 0.203 452 Q C 1.771 177.613 176.000 -0.263 0.000 0.976 452 Q CA 1.495 57.140 55.803 -0.264 0.000 0.858 452 Q CB -0.205 28.435 28.738 -0.163 0.000 0.907 452 Q HN 0.214 nan 8.270 nan 0.000 0.433 453 K N -0.100 120.121 120.400 -0.299 0.000 2.147 453 K HA -0.177 4.144 4.320 0.002 0.000 0.205 453 K C 1.076 177.589 176.600 -0.145 0.000 1.049 453 K CA 1.472 57.638 56.287 -0.203 0.000 0.936 453 K CB -0.081 32.304 32.500 -0.191 0.000 0.722 453 K HN 0.477 nan 8.250 nan 0.000 0.446 454 Y N -0.828 119.328 120.300 -0.239 0.000 2.708 454 Y HA 0.333 4.884 4.550 0.002 0.000 0.287 454 Y C -0.254 175.623 175.900 -0.037 0.000 1.145 454 Y CA -0.929 57.049 58.100 -0.204 0.000 1.249 454 Y CB -0.900 37.319 38.460 -0.400 0.000 1.152 454 Y HN 0.060 nan 8.280 nan 0.000 0.532 455 N N 1.037 119.711 118.700 -0.044 0.000 2.758 455 N HA -0.270 4.471 4.740 0.002 0.000 0.248 455 N C -0.918 174.689 175.510 0.162 0.000 1.076 455 N CA 0.457 53.534 53.050 0.045 0.000 0.696 455 N CB -1.060 37.480 38.487 0.089 0.000 0.979 455 N HN 0.674 nan 8.380 nan 0.000 0.550 456 H N -0.629 118.309 119.070 -0.221 0.000 2.505 456 H HA 0.460 5.017 4.556 0.002 0.000 0.260 456 H C 0.279 175.533 175.328 -0.123 0.000 1.168 456 H CA 0.538 56.503 56.048 -0.139 0.000 0.945 456 H CB 0.516 30.102 29.762 -0.292 0.000 1.800 456 H HN 0.456 nan 8.280 nan 0.000 0.586 457 A N 0.860 123.668 122.820 -0.021 0.000 2.425 457 A HA 0.385 4.706 4.320 0.002 0.000 0.249 457 A C 0.026 177.625 177.584 0.025 0.000 1.084 457 A CA -0.132 51.888 52.037 -0.029 0.000 0.781 457 A CB 0.043 19.016 19.000 -0.045 0.000 1.019 457 A HN 0.432 nan 8.150 nan 0.000 0.490 458 I N 2.340 122.929 120.570 0.032 0.000 2.339 458 I HA 0.279 4.450 4.170 0.002 0.000 0.290 458 I C 0.878 177.008 176.117 0.020 0.000 0.994 458 I CA -0.394 60.934 61.300 0.047 0.000 1.191 458 I CB 1.905 39.949 38.000 0.073 0.000 1.343 458 I HN 0.829 nan 8.210 nan 0.000 0.458 459 T N 3.287 117.846 114.554 0.009 0.000 2.847 459 T HA 0.411 4.763 4.350 0.002 0.000 0.279 459 T C -2.556 172.146 174.700 0.002 0.000 0.984 459 T CA -2.007 60.090 62.100 -0.005 0.000 0.988 459 T CB 0.849 69.703 68.868 -0.024 0.000 1.040 459 T HN 0.194 nan 8.240 nan 0.000 0.528 460 P HA 0.068 nan 4.420 nan 0.000 0.262 460 P C -0.185 177.117 177.300 0.004 0.000 1.182 460 P CA -0.172 62.934 63.100 0.010 0.000 0.761 460 P CB 0.235 31.939 31.700 0.006 0.000 0.795 461 L N 4.578 125.821 121.223 0.032 0.000 2.500 461 L HA 0.031 4.372 4.340 0.002 0.000 0.272 461 L C 0.883 177.777 176.870 0.040 0.000 1.149 461 L CA 0.064 54.931 54.840 0.045 0.000 0.897 461 L CB 0.135 42.252 42.059 0.096 0.000 1.178 461 L HN 0.302 nan 8.230 nan 0.000 0.473 462 K N 6.359 126.759 120.400 0.001 0.000 2.202 462 K HA 0.333 4.654 4.320 0.002 0.000 0.264 462 K C -2.206 174.453 176.600 0.099 0.000 1.010 462 K CA -1.628 54.657 56.287 -0.003 0.000 0.940 462 K CB 0.310 32.723 32.500 -0.144 0.000 0.983 462 K HN 0.399 nan 8.250 nan 0.000 0.475 463 P HA -0.005 nan 4.420 nan 0.000 0.269 463 P C -0.480 176.927 177.300 0.178 0.000 1.209 463 P CA -0.028 63.145 63.100 0.120 0.000 0.776 463 P CB 0.427 32.172 31.700 0.074 0.000 0.876 464 S N 1.063 116.844 115.700 0.134 0.000 2.563 464 S HA 0.229 4.700 4.470 0.002 0.000 0.294 464 S C 0.889 175.476 174.600 -0.022 0.000 1.279 464 S CA -0.230 57.986 58.200 0.027 0.000 1.069 464 S CB -0.058 63.141 63.200 -0.002 0.000 0.828 464 S HN 0.661 nan 8.310 nan 0.000 0.497 465 A N 5.545 128.301 122.820 -0.107 0.000 2.429 465 A HA 0.424 4.745 4.320 0.002 0.000 0.242 465 A C -2.182 175.334 177.584 -0.113 0.000 1.088 465 A CA -1.133 50.860 52.037 -0.073 0.000 0.784 465 A CB -0.643 18.302 19.000 -0.091 0.000 1.038 465 A HN 0.517 nan 8.150 nan 0.000 0.501 466 P HA 0.045 nan 4.420 nan 0.000 0.269 466 P C -0.293 176.958 177.300 -0.082 0.000 1.217 466 P CA -0.328 62.738 63.100 -0.058 0.000 0.783 466 P CB 0.382 32.064 31.700 -0.030 0.000 0.898 467 K N 2.671 123.037 120.400 -0.057 0.000 2.472 467 K HA 0.073 4.394 4.320 0.002 0.000 0.280 467 K C -0.137 176.438 176.600 -0.041 0.000 1.028 467 K CA 0.357 56.614 56.287 -0.050 0.000 1.045 467 K CB -0.376 32.113 32.500 -0.019 0.000 0.902 467 K HN 0.406 nan 8.250 nan 0.000 0.478 468 I N 7.972 128.513 120.570 -0.050 0.000 2.352 468 I HA 0.113 4.284 4.170 0.002 0.000 0.290 468 I C -1.842 174.266 176.117 -0.015 0.000 1.036 468 I CA -2.226 59.054 61.300 -0.034 0.000 1.336 468 I CB 0.997 38.971 38.000 -0.043 0.000 1.407 468 I HN 0.365 nan 8.210 nan 0.000 0.497 469 P HA -0.012 nan 4.420 nan 0.000 0.267 469 P C 0.806 178.110 177.300 0.006 0.000 1.200 469 P CA -0.145 62.958 63.100 0.004 0.000 0.772 469 P CB 0.796 32.500 31.700 0.008 0.000 0.855 470 I N 2.553 123.130 120.570 0.012 0.000 2.423 470 I HA -0.250 3.921 4.170 0.002 0.000 0.254 470 I C 1.894 178.018 176.117 0.012 0.000 1.151 470 I CA 1.598 62.905 61.300 0.012 0.000 1.421 470 I CB -0.463 37.548 38.000 0.018 0.000 1.079 470 I HN 0.407 nan 8.210 nan 0.000 0.431 471 E N -0.248 119.962 120.200 0.016 0.000 2.285 471 E HA -0.094 4.257 4.350 0.002 0.000 0.194 471 E C 2.012 178.616 176.600 0.008 0.000 0.997 471 E CA 1.200 57.610 56.400 0.015 0.000 0.845 471 E CB -0.809 28.904 29.700 0.021 0.000 0.782 471 E HN 0.405 nan 8.360 nan 0.000 0.491 472 V N 0.955 120.872 119.914 0.005 0.000 2.649 472 V HA -0.133 3.988 4.120 0.002 0.000 0.248 472 V C 2.321 178.413 176.094 -0.003 0.000 1.054 472 V CA 0.659 62.959 62.300 0.001 0.000 1.073 472 V CB -0.376 31.446 31.823 -0.001 0.000 0.699 472 V HN 0.127 nan 8.190 nan 0.000 0.463 473 L N -0.409 120.812 121.223 -0.003 0.000 2.046 473 L HA -0.080 4.261 4.340 0.002 0.000 0.208 473 L C 2.081 178.946 176.870 -0.009 0.000 1.077 473 L CA 1.798 56.635 54.840 -0.005 0.000 0.747 473 L CB -0.965 41.092 42.059 -0.002 0.000 0.896 473 L HN 0.238 nan 8.230 nan 0.000 0.432 474 L N -0.760 120.459 121.223 -0.007 0.000 2.552 474 L HA -0.073 4.268 4.340 0.002 0.000 0.227 474 L C 2.261 179.119 176.870 -0.020 0.000 1.146 474 L CA 0.943 55.774 54.840 -0.015 0.000 0.858 474 L CB -0.936 41.120 42.059 -0.006 0.000 0.969 474 L HN 0.368 nan 8.230 nan 0.000 0.451 475 E N -0.432 119.761 120.200 -0.012 0.000 2.268 475 E HA -0.101 4.250 4.350 0.002 0.000 0.195 475 E C 2.013 178.602 176.600 -0.017 0.000 0.995 475 E CA 0.818 57.210 56.400 -0.012 0.000 0.836 475 E CB -0.035 29.662 29.700 -0.005 0.000 0.763 475 E HN 0.471 nan 8.360 nan 0.000 0.491 476 A N 1.229 124.038 122.820 -0.018 0.000 2.235 476 A HA -0.074 4.247 4.320 0.002 0.000 0.208 476 A C 2.185 179.748 177.584 -0.034 0.000 1.172 476 A CA 1.176 53.202 52.037 -0.019 0.000 0.786 476 A CB -0.687 18.306 19.000 -0.012 0.000 0.804 476 A HN 0.315 nan 8.150 nan 0.000 0.479 477 T N -2.221 112.302 114.554 -0.052 0.000 3.085 477 T HA 0.008 4.359 4.350 0.002 0.000 0.263 477 T C 0.846 175.503 174.700 -0.072 0.000 1.127 477 T CA 0.499 62.550 62.100 -0.083 0.000 1.103 477 T CB -0.465 68.332 68.868 -0.119 0.000 0.921 477 T HN 0.434 nan 8.240 nan 0.000 0.510 478 K N 3.026 123.397 120.400 -0.048 0.000 2.436 478 K HA 0.171 4.492 4.320 0.002 0.000 0.282 478 K C -2.667 173.911 176.600 -0.038 0.000 1.044 478 K CA -1.627 54.637 56.287 -0.040 0.000 1.028 478 K CB 0.231 32.715 32.500 -0.026 0.000 0.919 478 K HN 0.135 nan 8.250 nan 0.000 0.474 479 P HA 0.044 nan 4.420 nan 0.000 0.271 479 P C -1.092 176.190 177.300 -0.029 0.000 1.216 479 P CA -0.197 62.883 63.100 -0.034 0.000 0.771 479 P CB 1.147 32.827 31.700 -0.033 0.000 0.864 480 T N 0.152 114.687 114.554 -0.032 0.000 2.916 480 T HA 0.604 4.955 4.350 0.002 0.000 0.292 480 T C -0.243 174.425 174.700 -0.053 0.000 1.055 480 T CA -1.019 61.053 62.100 -0.047 0.000 1.009 480 T CB 0.684 69.515 68.868 -0.062 0.000 1.118 480 T HN 0.060 nan 8.240 nan 0.000 0.497 481 L N 2.850 124.031 121.223 -0.070 0.000 2.349 481 L HA 0.414 4.755 4.340 0.002 0.000 0.275 481 L C -1.519 175.283 176.870 -0.114 0.000 1.115 481 L CA -1.918 52.885 54.840 -0.062 0.000 0.820 481 L CB 0.491 42.523 42.059 -0.045 0.000 1.135 481 L HN 0.582 nan 8.230 nan 0.000 0.445 482 P HA 0.090 nan 4.420 nan 0.000 0.272 482 P C -0.627 176.686 177.300 0.022 0.000 1.240 482 P CA -0.284 62.804 63.100 -0.020 0.000 0.791 482 P CB 0.468 32.180 31.700 0.020 0.000 0.978 483 F N 0.465 120.620 119.950 0.341 0.000 2.490 483 F HA 0.214 4.742 4.527 0.002 0.000 0.336 483 F C -1.430 174.629 175.800 0.432 0.000 1.178 483 F CA -1.508 56.699 58.000 0.344 0.000 1.301 483 F CB -1.007 38.206 39.000 0.357 0.000 1.175 483 F HN 0.173 nan 8.300 nan 0.000 0.593 484 P HA -0.009 nan 4.420 nan 0.000 0.271 484 P C -0.886 176.689 177.300 0.458 0.000 1.220 484 P CA -0.145 63.185 63.100 0.382 0.000 0.768 484 P CB 0.405 32.239 31.700 0.225 0.000 0.848 485 W N 3.369 124.740 121.300 0.118 0.000 2.551 485 W HA 0.281 4.942 4.660 0.002 0.000 0.330 485 W C -0.250 176.311 176.519 0.070 0.000 1.063 485 W CA -0.801 56.605 57.345 0.102 0.000 1.222 485 W CB 1.706 31.228 29.460 0.104 0.000 1.349 485 W HN 0.193 nan 8.180 nan 0.000 0.536 486 L N 5.891 127.215 121.223 0.168 0.000 2.461 486 L HA 0.020 4.361 4.340 0.002 0.000 0.272 486 L C -0.749 176.224 176.870 0.172 0.000 1.197 486 L CA -0.996 53.911 54.840 0.111 0.000 0.836 486 L CB 0.106 42.182 42.059 0.029 0.000 1.105 486 L HN 0.243 nan 8.230 nan 0.000 0.477 487 P HA -0.132 nan 4.420 nan 0.000 0.216 487 P C -0.496 176.869 177.300 0.108 0.000 1.150 487 P CA 1.127 64.295 63.100 0.114 0.000 0.837 487 P CB 0.238 31.985 31.700 0.078 0.000 0.786 488 E N -2.521 117.732 120.200 0.088 0.000 2.412 488 E HA 0.368 4.719 4.350 0.002 0.000 0.279 488 E C -1.049 175.584 176.600 0.054 0.000 0.984 488 E CA -0.933 55.512 56.400 0.075 0.000 0.788 488 E CB 0.896 30.629 29.700 0.055 0.000 1.277 488 E HN -0.326 nan 8.360 nan 0.000 0.455 489 T N 0.152 114.735 114.554 0.048 0.000 2.898 489 T HA 0.022 4.373 4.350 0.002 0.000 0.301 489 T C 0.673 175.378 174.700 0.008 0.000 1.049 489 T CA 0.357 62.470 62.100 0.022 0.000 1.095 489 T CB 0.443 69.328 68.868 0.029 0.000 0.976 489 T HN 0.624 nan 8.240 nan 0.000 0.539 490 D N 2.772 123.165 120.400 -0.012 0.000 2.349 490 D HA -0.011 4.630 4.640 0.002 0.000 0.215 490 D C 0.481 176.767 176.300 -0.024 0.000 1.016 490 D CA 0.389 54.379 54.000 -0.017 0.000 0.870 490 D CB 0.088 40.872 40.800 -0.028 0.000 0.917 490 D HN 0.346 nan 8.370 nan 0.000 0.524 491 M N 0.979 120.563 119.600 -0.027 0.000 2.634 491 M HA 0.268 4.749 4.480 0.002 0.000 0.211 491 M C -0.563 175.723 176.300 -0.024 0.000 1.019 491 M CA -0.608 54.667 55.300 -0.040 0.000 0.834 491 M CB 1.099 33.659 32.600 -0.067 0.000 1.376 491 M HN -0.226 nan 8.290 nan 0.000 0.465 492 K N 0.481 120.875 120.400 -0.011 0.000 2.322 492 K HA 0.257 4.578 4.320 0.002 0.000 0.283 492 K C 1.028 177.629 176.600 0.001 0.000 1.042 492 K CA -0.091 56.201 56.287 0.009 0.000 0.958 492 K CB 1.330 33.838 32.500 0.012 0.000 0.984 492 K HN 0.244 nan 8.250 nan 0.000 0.473 493 V N 2.933 122.862 119.914 0.026 0.000 2.343 493 V HA -0.202 3.919 4.120 0.002 0.000 0.247 493 V C -0.294 175.810 176.094 0.017 0.000 1.051 493 V CA 1.668 63.979 62.300 0.019 0.000 1.036 493 V CB -0.664 31.205 31.823 0.078 0.000 0.654 493 V HN 1.040 nan 8.190 nan 0.000 0.451 494 D N -0.340 120.080 120.400 0.032 0.000 4.531 494 D HA -0.088 4.553 4.640 0.002 0.000 0.229 494 D C 0.575 176.897 176.300 0.036 0.000 1.248 494 D CA 0.612 54.628 54.000 0.027 0.000 1.039 494 D CB -0.898 39.909 40.800 0.012 0.000 0.609 494 D HN 0.676 nan 8.370 nan 0.000 0.283 495 G N 0.000 108.824 108.800 0.040 0.000 5.446 495 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 495 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 495 G CA 0.000 45.123 45.100 0.039 0.000 0.502 495 G HN 0.000 nan 8.290 nan 0.000 0.925