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 1qwl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNKDVKQTT AFGAPVWDDN NVITAGPRGP VLLQSTWFLE KLAAFDRERI DATA SEQUENCE PERVVHAKGS GAYGTFTVTK DITKYTKAKI FSKVGKKTEC FFRFSTVAGE DATA SEQUENCE RGSADAVRDP RGFAMKYYTE EGNWDLVGNN TPVFFIRDAI KFPDFIHTQK DATA SEQUENCE RDPQTNLPNH DMVWDFWSNV PESLYQVTWV MSDRGIPKSF RHMDGFGSHT DATA SEQUENCE FSLINAKGER FWVKFHFHTM QGVKHLTNEE AAEIRKHDPD SNQRDLFDAI DATA SEQUENCE ARGDYPKWKL SIQVMPEEDA KKYRFHPFDV TKIWYTQDYP LMEVGIVELN DATA SEQUENCE KNPENYFAEV EQAAFTPANV VPGIGYSPDR MLQGRLFSYG DTHRYRLGVN DATA SEQUENCE YPQIPVNKPR CPFHSSSRDG YMQNGYYGSL QNYTPSSLPG YKEDKSARDP DATA SEQUENCE KFNLAHIEKE FEVWNWDYRA DDSDYYTQPG DYYRSLPADE KERLHDTIGE DATA SEQUENCE SLAHVTHKEI VDKQLEHFKK ADPKYAEGVK KALEKHQKMM K 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.049 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 V N -0.256 119.689 119.914 0.052 0.000 2.581 2 V HA 0.752 4.872 4.120 0.000 0.000 0.303 2 V C -1.154 174.962 176.094 0.036 0.000 1.041 2 V CA -0.390 61.939 62.300 0.048 0.000 0.907 2 V CB 1.793 33.648 31.823 0.054 0.000 0.994 2 V HN 0.968 nan 8.190 nan 0.000 0.442 3 N N 2.980 121.698 118.700 0.031 0.000 2.424 3 N HA 0.649 5.389 4.740 0.000 0.000 0.271 3 N C -0.910 174.613 175.510 0.022 0.000 0.985 3 N CA -0.617 52.447 53.050 0.024 0.000 0.921 3 N CB 1.778 40.278 38.487 0.022 0.000 1.149 3 N HN 0.912 nan 8.380 nan 0.000 0.492 4 K N 1.459 121.870 120.400 0.018 0.000 2.501 4 K HA 0.288 4.608 4.320 0.000 0.000 0.252 4 K C -1.605 175.002 176.600 0.011 0.000 0.934 4 K CA -0.736 55.560 56.287 0.015 0.000 0.797 4 K CB 1.254 33.763 32.500 0.015 0.000 1.270 4 K HN 0.289 nan 8.250 nan 0.000 0.431 5 D N 2.931 123.336 120.400 0.009 0.000 2.401 5 D HA 0.161 4.801 4.640 0.000 0.000 0.254 5 D C -0.441 175.860 176.300 0.002 0.000 1.192 5 D CA 0.355 54.358 54.000 0.006 0.000 0.885 5 D CB 1.104 41.907 40.800 0.006 0.000 1.147 5 D HN 0.387 nan 8.370 nan 0.000 0.478 6 V N -0.573 119.340 119.914 -0.002 0.000 3.012 6 V HA 0.441 4.561 4.120 0.000 0.000 0.307 6 V C -0.472 175.612 176.094 -0.016 0.000 1.166 6 V CA -1.232 61.063 62.300 -0.008 0.000 0.974 6 V CB 2.124 33.941 31.823 -0.010 0.000 1.040 6 V HN 0.214 nan 8.190 nan 0.000 0.428 7 K N 2.786 123.174 120.400 -0.020 0.000 2.349 7 K HA 0.259 4.579 4.320 0.000 0.000 0.289 7 K C -0.142 176.426 176.600 -0.053 0.000 1.064 7 K CA -0.002 56.267 56.287 -0.029 0.000 0.947 7 K CB 0.985 33.472 32.500 -0.023 0.000 1.007 7 K HN 0.824 nan 8.250 nan 0.000 0.478 8 Q N 2.688 122.445 119.800 -0.072 0.000 2.304 8 Q HA 0.053 4.393 4.340 0.000 0.000 0.260 8 Q C -0.322 175.558 176.000 -0.200 0.000 0.965 8 Q CA 0.118 55.844 55.803 -0.128 0.000 0.898 8 Q CB 0.781 29.441 28.738 -0.130 0.000 1.196 8 Q HN 0.728 nan 8.270 nan 0.000 0.402 9 T N -0.348 114.059 114.554 -0.245 0.000 2.864 9 T HA 0.534 4.884 4.350 0.000 0.000 0.289 9 T C 0.202 174.640 174.700 -0.436 0.000 1.082 9 T CA -0.460 61.470 62.100 -0.282 0.000 1.009 9 T CB 1.234 70.017 68.868 -0.141 0.000 1.234 9 T HN 0.645 nan 8.240 nan 0.000 0.526 10 T N -1.228 113.109 114.554 -0.361 0.000 2.698 10 T HA 0.506 4.856 4.350 0.000 0.000 0.295 10 T C 1.838 176.450 174.700 -0.146 0.000 1.007 10 T CA -0.206 61.749 62.100 -0.241 0.000 0.980 10 T CB -0.074 68.842 68.868 0.079 0.000 1.036 10 T HN 1.086 nan 8.240 nan 0.000 0.526 11 A N -0.255 122.453 122.820 -0.186 0.000 2.178 11 A HA 0.137 4.458 4.320 0.000 0.000 0.218 11 A C 1.376 178.608 177.584 -0.586 0.000 1.157 11 A CA 0.739 52.517 52.037 -0.432 0.000 0.689 11 A CB -1.065 17.560 19.000 -0.625 0.000 0.787 11 A HN 0.771 nan 8.150 nan 0.000 0.465 12 F N -1.356 118.605 119.950 0.019 0.000 2.641 12 F HA 0.420 4.947 4.527 0.000 0.000 0.302 12 F C 1.693 177.493 175.800 -0.000 0.000 1.098 12 F CA 0.401 58.410 58.000 0.015 0.000 1.318 12 F CB 0.182 39.200 39.000 0.030 0.000 1.035 12 F HN 0.276 nan 8.300 nan 0.000 0.551 13 G N 0.528 109.370 108.800 0.070 0.000 2.176 13 G HA2 -0.170 3.790 3.960 0.000 0.000 0.253 13 G HA3 -0.170 3.790 3.960 0.000 0.000 0.253 13 G C 0.313 175.233 174.900 0.033 0.000 0.979 13 G CA -0.167 44.953 45.100 0.033 0.000 0.641 13 G HN 0.656 nan 8.290 nan 0.000 0.530 14 A N 0.774 123.629 122.820 0.058 0.000 2.366 14 A HA 0.710 5.030 4.320 0.000 0.000 0.272 14 A C -1.727 175.852 177.584 -0.008 0.000 1.135 14 A CA -1.088 50.982 52.037 0.055 0.000 0.804 14 A CB 0.473 19.536 19.000 0.105 0.000 1.064 14 A HN 0.135 nan 8.150 nan 0.000 0.499 15 P HA 0.127 nan 4.420 nan 0.000 0.265 15 P C -0.503 176.775 177.300 -0.038 0.000 1.193 15 P CA 0.084 63.184 63.100 -0.000 0.000 0.765 15 P CB 0.568 32.312 31.700 0.074 0.000 0.823 16 V N 5.618 125.393 119.914 -0.232 0.000 2.488 16 V HA 0.075 4.195 4.120 0.000 0.000 0.277 16 V C 1.143 177.175 176.094 -0.103 0.000 1.046 16 V CA 0.165 62.213 62.300 -0.420 0.000 0.986 16 V CB 0.187 31.560 31.823 -0.751 0.000 0.989 16 V HN 0.790 nan 8.190 nan 0.000 0.475 17 W N 2.271 123.521 121.300 -0.085 0.000 3.058 17 W HA 0.406 5.067 4.660 0.000 0.000 0.306 17 W C -0.048 176.486 176.519 0.025 0.000 1.188 17 W CA -0.176 57.156 57.345 -0.020 0.000 1.651 17 W CB 0.554 30.011 29.460 -0.005 0.000 1.051 17 W HN 0.482 nan 8.180 nan 0.000 0.592 18 D N 1.332 121.659 120.400 -0.122 0.000 2.478 18 D HA 0.067 4.707 4.640 0.000 0.000 0.240 18 D C -0.883 175.438 176.300 0.034 0.000 1.364 18 D CA -0.048 53.947 54.000 -0.007 0.000 0.987 18 D CB 1.733 42.536 40.800 0.005 0.000 1.328 18 D HN -0.225 nan 8.370 nan 0.000 0.584 19 D N 1.999 122.458 120.400 0.097 0.000 2.340 19 D HA 0.168 4.808 4.640 0.000 0.000 0.217 19 D C 0.571 176.944 176.300 0.122 0.000 1.081 19 D CA 0.294 54.422 54.000 0.214 0.000 0.842 19 D CB 0.480 41.392 40.800 0.188 0.000 0.934 19 D HN 0.266 nan 8.370 nan 0.000 0.511 20 N N -0.611 118.132 118.700 0.072 0.000 2.297 20 N HA 0.090 4.830 4.740 0.000 0.000 0.208 20 N C -0.456 175.064 175.510 0.017 0.000 1.176 20 N CA 0.018 53.091 53.050 0.038 0.000 0.882 20 N CB 0.660 39.168 38.487 0.036 0.000 1.134 20 N HN 0.072 nan 8.380 nan 0.000 0.489 21 N N 1.457 120.167 118.700 0.018 0.000 2.249 21 N HA 0.227 4.967 4.740 0.000 0.000 0.296 21 N C 0.026 175.520 175.510 -0.027 0.000 1.051 21 N CA -0.337 52.710 53.050 -0.005 0.000 0.815 21 N CB 3.260 41.757 38.487 0.016 0.000 1.487 21 N HN -0.178 nan 8.380 nan 0.000 0.475 22 V N -0.703 119.165 119.914 -0.078 0.000 3.641 22 V HA 0.459 4.579 4.120 0.000 0.000 0.286 22 V C 0.392 176.451 176.094 -0.058 0.000 1.027 22 V CA -0.530 61.699 62.300 -0.118 0.000 1.032 22 V CB 0.397 32.041 31.823 -0.299 0.000 1.238 22 V HN 0.401 nan 8.190 nan 0.000 0.439 23 I N 2.212 122.754 120.570 -0.047 0.000 2.365 23 I HA 0.580 4.750 4.170 0.000 0.000 0.291 23 I C 0.407 176.515 176.117 -0.016 0.000 1.004 23 I CA 0.345 61.656 61.300 0.018 0.000 1.311 23 I CB 0.427 38.471 38.000 0.074 0.000 1.401 23 I HN 1.122 nan 8.210 nan 0.000 0.491 24 T N 1.780 116.335 114.554 0.002 0.000 2.883 24 T HA 0.761 5.111 4.350 0.000 0.000 0.301 24 T C -0.437 174.266 174.700 0.004 0.000 1.158 24 T CA -0.987 61.104 62.100 -0.014 0.000 1.007 24 T CB 1.943 70.795 68.868 -0.028 0.000 1.186 24 T HN 0.635 nan 8.240 nan 0.000 0.499 25 A N 1.455 124.274 122.820 -0.002 0.000 2.539 25 A HA 0.716 5.036 4.320 0.000 0.000 0.306 25 A C 1.209 178.795 177.584 0.002 0.000 1.392 25 A CA 0.302 52.342 52.037 0.004 0.000 1.060 25 A CB -1.445 17.556 19.000 0.002 0.000 1.134 25 A HN 2.302 nan 8.150 nan 0.000 0.542 26 G N 3.800 112.604 108.800 0.007 0.000 2.787 26 G HA2 -0.122 3.838 3.960 0.000 0.000 0.685 26 G HA3 -0.122 3.838 3.960 0.000 0.000 0.685 26 G C -1.280 173.621 174.900 0.003 0.000 1.437 26 G CA -0.239 44.865 45.100 0.005 0.000 0.872 26 G HN 0.511 nan 8.290 nan 0.000 0.566 27 P HA -0.048 nan 4.420 nan 0.000 0.223 27 P C 1.160 178.457 177.300 -0.006 0.000 1.151 27 P CA 1.102 64.204 63.100 0.002 0.000 0.787 27 P CB 0.159 31.862 31.700 0.004 0.000 0.788 28 R N -0.475 120.021 120.500 -0.008 0.000 2.509 28 R HA 0.283 4.623 4.340 0.000 0.000 0.300 28 R C 1.213 177.503 176.300 -0.017 0.000 0.985 28 R CA -0.164 55.928 56.100 -0.013 0.000 1.092 28 R CB 0.653 30.947 30.300 -0.010 0.000 1.237 28 R HN 0.132 nan 8.270 nan 0.000 0.546 29 G N 2.408 111.199 108.800 -0.016 0.000 2.599 29 G HA2 0.254 4.215 3.960 0.000 0.000 0.264 29 G HA3 0.254 4.215 3.960 0.000 0.000 0.264 29 G C -2.132 172.751 174.900 -0.029 0.000 1.200 29 G CA -0.892 44.197 45.100 -0.018 0.000 0.896 29 G HN -0.085 nan 8.290 nan 0.000 0.536 30 P HA 0.100 nan 4.420 nan 0.000 0.269 30 P C -0.200 177.068 177.300 -0.053 0.000 1.217 30 P CA -0.233 62.843 63.100 -0.040 0.000 0.783 30 P CB 0.797 32.480 31.700 -0.028 0.000 0.898 31 V N 2.353 122.219 119.914 -0.081 0.000 2.546 31 V HA 0.083 4.203 4.120 0.000 0.000 0.284 31 V C 0.817 176.865 176.094 -0.077 0.000 1.050 31 V CA -0.326 61.904 62.300 -0.116 0.000 0.981 31 V CB 0.676 32.367 31.823 -0.219 0.000 0.990 31 V HN 0.354 nan 8.190 nan 0.000 0.474 32 L N 3.737 124.927 121.223 -0.055 0.000 2.334 32 L HA 0.310 4.651 4.340 0.000 0.000 0.277 32 L C 0.874 177.745 176.870 0.002 0.000 1.075 32 L CA 0.102 54.935 54.840 -0.012 0.000 0.804 32 L CB 1.208 43.275 42.059 0.014 0.000 1.174 32 L HN 0.593 nan 8.230 nan 0.000 0.438 33 L N 2.217 123.455 121.223 0.024 0.000 2.261 33 L HA -0.184 4.157 4.340 0.000 0.000 0.216 33 L C 2.082 178.996 176.870 0.074 0.000 1.114 33 L CA 1.571 56.442 54.840 0.052 0.000 0.777 33 L CB -0.530 41.557 42.059 0.047 0.000 0.910 33 L HN 0.885 nan 8.230 nan 0.000 0.440 34 Q N -1.700 118.143 119.800 0.071 0.000 2.431 34 Q HA 0.049 4.389 4.340 0.000 0.000 0.210 34 Q C 0.315 176.385 176.000 0.118 0.000 0.958 34 Q CA 0.301 56.161 55.803 0.095 0.000 0.957 34 Q CB -0.402 28.392 28.738 0.095 0.000 1.007 34 Q HN 0.371 nan 8.270 nan 0.000 0.511 35 S N 2.078 117.839 115.700 0.102 0.000 4.120 35 S HA 0.013 4.484 4.470 0.000 0.000 0.215 35 S C 0.969 175.669 174.600 0.168 0.000 1.347 35 S CA 0.264 58.529 58.200 0.109 0.000 0.889 35 S CB 0.282 63.505 63.200 0.039 0.000 1.585 35 S HN 0.560 nan 8.310 nan 0.000 0.447 36 T N -1.080 113.565 114.554 0.152 0.000 2.985 36 T HA -0.083 4.267 4.350 0.000 0.000 0.266 36 T C 1.473 176.285 174.700 0.186 0.000 1.076 36 T CA 0.007 62.200 62.100 0.156 0.000 1.135 36 T CB -0.294 68.668 68.868 0.156 0.000 0.890 36 T HN 0.796 nan 8.240 nan 0.000 0.480 37 W N 1.047 122.334 121.300 -0.021 0.000 2.381 37 W HA -0.123 4.537 4.660 0.000 0.000 0.301 37 W C 1.770 178.273 176.519 -0.026 0.000 1.205 37 W CA 0.434 57.745 57.345 -0.057 0.000 1.285 37 W CB -0.419 28.935 29.460 -0.178 0.000 1.133 37 W HN 0.258 nan 8.180 nan 0.000 0.521 38 F N 1.920 121.652 119.950 -0.362 0.000 2.087 38 F HA -0.302 4.225 4.527 0.000 0.000 0.299 38 F C 2.233 177.836 175.800 -0.328 0.000 1.100 38 F CA 2.463 60.211 58.000 -0.420 0.000 1.226 38 F CB -0.940 37.921 39.000 -0.231 0.000 0.983 38 F HN -0.196 nan 8.300 nan 0.000 0.479 39 L N 0.083 121.138 121.223 -0.279 0.000 2.046 39 L HA -0.213 4.127 4.340 0.000 0.000 0.208 39 L C 2.613 179.293 176.870 -0.316 0.000 1.077 39 L CA 2.052 56.713 54.840 -0.298 0.000 0.747 39 L CB -0.856 41.193 42.059 -0.016 0.000 0.896 39 L HN 0.328 nan 8.230 nan 0.000 0.432 40 E N 0.585 120.660 120.200 -0.209 0.000 2.072 40 E HA -0.259 4.091 4.350 0.000 0.000 0.190 40 E C 2.234 178.652 176.600 -0.304 0.000 0.982 40 E CA 1.036 57.374 56.400 -0.103 0.000 0.803 40 E CB 0.111 29.921 29.700 0.182 0.000 0.755 40 E HN 0.288 nan 8.360 nan 0.000 0.453 41 K N 0.188 120.134 120.400 -0.756 0.000 2.026 41 K HA -0.138 4.182 4.320 0.000 0.000 0.208 41 K C 2.196 178.485 176.600 -0.518 0.000 1.048 41 K CA 1.059 56.802 56.287 -0.908 0.000 0.929 41 K CB 0.013 31.547 32.500 -1.610 0.000 0.713 41 K HN 0.182 nan 8.250 nan 0.000 0.439 42 L N 0.660 121.509 121.223 -0.625 0.000 2.109 42 L HA -0.029 4.311 4.340 0.000 0.000 0.207 42 L C 2.564 179.306 176.870 -0.213 0.000 1.086 42 L CA 1.649 56.228 54.840 -0.434 0.000 0.760 42 L CB -1.359 40.256 42.059 -0.739 0.000 0.910 42 L HN 0.276 nan 8.230 nan 0.000 0.437 43 A N 0.016 122.685 122.820 -0.252 0.000 1.940 43 A HA -0.198 4.123 4.320 0.000 0.000 0.219 43 A C 2.496 180.027 177.584 -0.089 0.000 1.176 43 A CA 1.935 53.894 52.037 -0.132 0.000 0.631 43 A CB -0.524 18.417 19.000 -0.099 0.000 0.814 43 A HN 0.413 nan 8.150 nan 0.000 0.446 44 A N -1.371 121.394 122.820 -0.090 0.000 1.897 44 A HA 0.040 4.360 4.320 0.000 0.000 0.215 44 A C 2.030 179.582 177.584 -0.054 0.000 1.181 44 A CA 1.461 53.460 52.037 -0.063 0.000 0.620 44 A CB -0.696 18.276 19.000 -0.047 0.000 0.821 44 A HN 0.679 nan 8.150 nan 0.000 0.443 45 F N 1.601 121.446 119.950 -0.176 0.000 2.095 45 F HA -0.201 4.326 4.527 0.000 0.000 0.298 45 F C 1.474 177.194 175.800 -0.133 0.000 1.104 45 F CA 2.119 60.025 58.000 -0.157 0.000 1.232 45 F CB -0.239 38.656 39.000 -0.175 0.000 0.987 45 F HN 0.238 nan 8.300 nan 0.000 0.475 46 D N 0.079 120.385 120.400 -0.157 0.000 2.351 46 D HA -0.117 4.523 4.640 0.000 0.000 0.216 46 D C 1.589 177.756 176.300 -0.222 0.000 0.968 46 D CA 1.024 54.899 54.000 -0.208 0.000 0.899 46 D CB -0.225 40.525 40.800 -0.082 0.000 0.907 46 D HN 0.423 nan 8.370 nan 0.000 0.514 47 R N -0.134 120.244 120.500 -0.203 0.000 2.596 47 R HA 0.185 4.525 4.340 0.000 0.000 0.369 47 R C 1.183 177.367 176.300 -0.194 0.000 1.042 47 R CA -0.119 55.884 56.100 -0.162 0.000 1.120 47 R CB 0.612 30.850 30.300 -0.103 0.000 1.353 47 R HN 0.122 nan 8.270 nan 0.000 0.564 48 E N 0.770 120.801 120.200 -0.281 0.000 2.153 48 E HA -0.074 4.276 4.350 0.000 0.000 0.194 48 E C 0.263 176.701 176.600 -0.270 0.000 0.988 48 E CA 0.885 57.094 56.400 -0.318 0.000 0.811 48 E CB 0.258 29.738 29.700 -0.366 0.000 0.746 48 E HN 0.045 nan 8.360 nan 0.000 0.466 49 R N 1.202 121.591 120.500 -0.186 0.000 2.349 49 R HA 0.337 4.677 4.340 0.000 0.000 0.299 49 R C 0.376 176.666 176.300 -0.016 0.000 1.027 49 R CA -0.316 55.743 56.100 -0.069 0.000 0.958 49 R CB 0.576 30.829 30.300 -0.079 0.000 1.047 49 R HN 0.149 nan 8.270 nan 0.000 0.468 50 I N -0.545 120.074 120.570 0.081 0.000 2.947 50 I HA 0.592 4.762 4.170 0.000 0.000 0.314 50 I C -2.025 174.084 176.117 -0.014 0.000 1.028 50 I CA -2.881 58.428 61.300 0.015 0.000 1.077 50 I CB 1.101 39.131 38.000 0.050 0.000 1.274 50 I HN 0.241 nan 8.210 nan 0.000 0.485 51 P HA 0.077 nan 4.420 nan 0.000 0.265 51 P C -0.911 176.384 177.300 -0.008 0.000 1.193 51 P CA -0.095 62.986 63.100 -0.031 0.000 0.765 51 P CB 0.379 32.043 31.700 -0.060 0.000 0.823 52 E N 2.683 122.897 120.200 0.023 0.000 2.369 52 E HA 0.202 4.552 4.350 0.000 0.000 0.255 52 E C -0.397 176.221 176.600 0.031 0.000 1.172 52 E CA -0.834 55.584 56.400 0.029 0.000 0.932 52 E CB 0.603 30.328 29.700 0.041 0.000 1.040 52 E HN 0.257 nan 8.360 nan 0.000 0.454 53 R N 0.371 120.891 120.500 0.034 0.000 2.623 53 R HA -0.018 4.322 4.340 0.000 0.000 0.271 53 R C 1.007 177.338 176.300 0.052 0.000 1.043 53 R CA 0.038 56.164 56.100 0.043 0.000 1.083 53 R CB 0.741 31.079 30.300 0.065 0.000 0.974 53 R HN 0.531 nan 8.270 nan 0.000 0.436 54 V N 3.655 123.596 119.914 0.045 0.000 2.515 54 V HA -0.090 4.030 4.120 0.000 0.000 0.250 54 V C 0.511 176.633 176.094 0.047 0.000 1.058 54 V CA 1.592 63.915 62.300 0.038 0.000 1.064 54 V CB 0.303 32.140 31.823 0.024 0.000 0.675 54 V HN 0.532 nan 8.190 nan 0.000 0.461 55 V N -4.191 115.787 119.914 0.106 0.000 3.102 55 V HA 0.599 4.719 4.120 0.000 0.000 0.312 55 V C 0.321 176.555 176.094 0.233 0.000 1.135 55 V CA -0.627 61.760 62.300 0.146 0.000 1.022 55 V CB 1.421 33.412 31.823 0.280 0.000 1.056 55 V HN 0.461 nan 8.190 nan 0.000 0.436 56 H N 0.087 119.208 119.070 0.085 0.000 2.903 56 H HA -0.207 4.349 4.556 0.000 0.000 0.285 56 H C 1.479 176.847 175.328 0.066 0.000 1.231 56 H CA 0.797 56.895 56.048 0.083 0.000 1.135 56 H CB -1.194 28.609 29.762 0.068 0.000 1.328 56 H HN 1.163 nan 8.280 nan 0.000 0.388 57 A N 0.418 123.315 122.820 0.130 0.000 1.969 57 A HA -0.071 4.250 4.320 0.000 0.000 0.218 57 A C 1.518 179.178 177.584 0.127 0.000 1.169 57 A CA 1.310 53.412 52.037 0.107 0.000 0.635 57 A CB 0.082 19.124 19.000 0.070 0.000 0.810 57 A HN 0.178 nan 8.150 nan 0.000 0.445 58 K N 0.273 120.754 120.400 0.134 0.000 2.253 58 K HA 0.534 4.854 4.320 0.000 0.000 0.277 58 K C 0.005 176.736 176.600 0.218 0.000 1.053 58 K CA 0.617 57.003 56.287 0.165 0.000 0.892 58 K CB 0.518 33.102 32.500 0.139 0.000 1.102 58 K HN 0.346 nan 8.250 nan 0.000 0.469 59 G N 0.830 109.783 108.800 0.256 0.000 2.554 59 G HA2 0.518 4.479 3.960 0.000 0.000 0.306 59 G HA3 0.518 4.479 3.960 0.000 0.000 0.306 59 G C -1.482 173.625 174.900 0.345 0.000 1.320 59 G CA -0.741 44.519 45.100 0.266 0.000 0.800 59 G HN 0.472 nan 8.290 nan 0.000 0.481 60 S N -1.791 114.053 115.700 0.239 0.000 2.569 60 S HA 0.885 5.355 4.470 0.000 0.000 0.280 60 S C -0.153 174.470 174.600 0.039 0.000 1.111 60 S CA -0.127 58.261 58.200 0.313 0.000 0.887 60 S CB 1.973 65.483 63.200 0.516 0.000 1.095 60 S HN 1.477 nan 8.310 nan 0.000 0.476 61 G N 0.003 108.841 108.800 0.063 0.000 2.619 61 G HA2 0.848 4.808 3.960 0.000 0.000 0.296 61 G HA3 0.848 4.808 3.960 0.000 0.000 0.296 61 G C -1.540 173.247 174.900 -0.187 0.000 1.334 61 G CA -0.607 44.329 45.100 -0.273 0.000 0.934 61 G HN 1.024 nan 8.290 nan 0.000 0.476 62 A N -0.257 122.227 122.820 -0.559 0.000 2.604 62 A HA 0.750 5.070 4.320 0.000 0.000 0.295 62 A C -1.804 175.534 177.584 -0.410 0.000 1.067 62 A CA -0.733 51.148 52.037 -0.260 0.000 0.683 62 A CB 0.901 19.857 19.000 -0.073 0.000 1.281 62 A HN 0.656 nan 8.150 nan 0.000 0.407 63 Y N 0.280 120.590 120.300 0.017 0.000 2.335 63 Y HA 0.658 5.209 4.550 0.000 0.000 0.323 63 Y C 1.212 177.040 175.900 -0.119 0.000 1.224 63 Y CA 0.965 59.091 58.100 0.042 0.000 1.241 63 Y CB 1.890 40.426 38.460 0.127 0.000 1.235 63 Y HN 1.084 nan 8.280 nan 0.000 0.492 64 G N -0.378 108.443 108.800 0.036 0.000 2.650 64 G HA2 0.575 4.535 3.960 0.000 0.000 0.310 64 G HA3 0.575 4.535 3.960 0.000 0.000 0.310 64 G C -1.576 173.332 174.900 0.013 0.000 1.270 64 G CA -0.911 44.144 45.100 -0.076 0.000 0.810 64 G HN 0.399 nan 8.290 nan 0.000 0.493 65 T N 0.398 114.964 114.554 0.019 0.000 2.921 65 T HA 0.508 4.858 4.350 0.000 0.000 0.297 65 T C -1.668 173.165 174.700 0.222 0.000 1.013 65 T CA -0.204 61.969 62.100 0.122 0.000 0.990 65 T CB 1.696 70.603 68.868 0.065 0.000 1.023 65 T HN 0.534 nan 8.240 nan 0.000 0.447 66 F N 2.868 122.933 119.950 0.192 0.000 2.420 66 F HA 0.623 5.150 4.527 0.000 0.000 0.342 66 F C -0.192 175.718 175.800 0.184 0.000 1.113 66 F CA -0.274 57.875 58.000 0.249 0.000 1.059 66 F CB 1.183 40.409 39.000 0.378 0.000 1.128 66 F HN 0.426 nan 8.300 nan 0.000 0.475 67 T N 5.940 120.131 114.554 -0.605 0.000 2.792 67 T HA 0.397 4.747 4.350 0.000 0.000 0.280 67 T C -0.666 173.554 174.700 -0.801 0.000 0.990 67 T CA -0.601 61.201 62.100 -0.496 0.000 0.960 67 T CB 1.379 70.126 68.868 -0.201 0.000 0.939 67 T HN 0.390 nan 8.240 nan 0.000 0.439 68 V N 4.180 123.812 119.914 -0.471 0.000 2.529 68 V HA 0.154 4.274 4.120 0.000 0.000 0.292 68 V C 1.695 177.734 176.094 -0.092 0.000 1.028 68 V CA 0.437 62.640 62.300 -0.162 0.000 1.074 68 V CB 0.627 32.510 31.823 0.101 0.000 0.958 68 V HN 1.180 nan 8.190 nan 0.000 0.481 69 T N 0.936 115.461 114.554 -0.047 0.000 2.969 69 T HA 0.279 4.629 4.350 0.000 0.000 0.250 69 T C 0.519 175.221 174.700 0.004 0.000 1.021 69 T CA -0.114 61.974 62.100 -0.021 0.000 1.003 69 T CB 0.494 69.352 68.868 -0.017 0.000 1.040 69 T HN 0.456 nan 8.240 nan 0.000 0.492 70 K N 1.285 121.696 120.400 0.018 0.000 2.480 70 K HA 0.480 4.800 4.320 0.000 0.000 0.258 70 K C -1.877 174.733 176.600 0.017 0.000 0.990 70 K CA -0.583 55.711 56.287 0.012 0.000 0.857 70 K CB 2.066 34.569 32.500 0.004 0.000 1.384 70 K HN 0.040 nan 8.250 nan 0.000 0.446 71 D N 2.128 122.530 120.400 0.003 0.000 2.373 71 D HA 0.256 4.896 4.640 0.000 0.000 0.227 71 D C 0.360 176.643 176.300 -0.028 0.000 1.091 71 D CA -0.485 53.514 54.000 -0.001 0.000 0.840 71 D CB 0.328 41.122 40.800 -0.009 0.000 1.060 71 D HN 0.538 nan 8.370 nan 0.000 0.502 72 I N 1.082 121.631 120.570 -0.034 0.000 3.856 72 I HA 0.174 4.345 4.170 0.000 0.000 0.330 72 I C 1.391 177.471 176.117 -0.061 0.000 1.546 72 I CA -0.412 60.863 61.300 -0.042 0.000 1.132 72 I CB 0.170 38.129 38.000 -0.068 0.000 1.157 72 I HN 0.183 nan 8.210 nan 0.000 0.440 73 T N -0.566 113.956 114.554 -0.054 0.000 2.897 73 T HA -0.226 4.124 4.350 0.000 0.000 0.271 73 T C 1.740 176.360 174.700 -0.134 0.000 1.084 73 T CA 1.772 63.844 62.100 -0.047 0.000 1.123 73 T CB -0.439 68.421 68.868 -0.013 0.000 0.865 73 T HN 0.740 nan 8.240 nan 0.000 0.496 74 K N 0.093 120.321 120.400 -0.287 0.000 2.209 74 K HA -0.136 4.184 4.320 0.000 0.000 0.204 74 K C 1.602 177.865 176.600 -0.561 0.000 1.048 74 K CA 1.360 57.376 56.287 -0.452 0.000 0.940 74 K CB -0.487 31.618 32.500 -0.658 0.000 0.729 74 K HN 0.552 nan 8.250 nan 0.000 0.451 75 Y N 0.302 120.388 120.300 -0.356 0.000 2.524 75 Y HA 0.144 4.694 4.550 0.001 0.000 0.270 75 Y C 0.802 176.601 175.900 -0.169 0.000 1.094 75 Y CA -0.055 57.697 58.100 -0.581 0.000 1.276 75 Y CB 1.291 39.383 38.460 -0.614 0.000 1.130 75 Y HN 0.021 nan 8.280 nan 0.000 0.536 76 T N 0.244 114.829 114.554 0.053 0.000 2.952 76 T HA 0.208 4.558 4.350 0.000 0.000 0.305 76 T C -0.078 174.669 174.700 0.078 0.000 1.064 76 T CA -0.852 61.301 62.100 0.088 0.000 1.008 76 T CB 1.354 70.295 68.868 0.121 0.000 1.078 76 T HN 0.282 nan 8.240 nan 0.000 0.459 77 K N 2.808 123.244 120.400 0.060 0.000 2.374 77 K HA 0.546 4.866 4.320 0.000 0.000 0.196 77 K C 0.725 177.340 176.600 0.024 0.000 1.023 77 K CA -0.304 56.006 56.287 0.038 0.000 1.103 77 K CB 0.292 32.804 32.500 0.021 0.000 0.848 77 K HN 0.534 nan 8.250 nan 0.000 0.528 78 A N 2.379 125.216 122.820 0.028 0.000 2.567 78 A HA 0.006 4.326 4.320 0.000 0.000 0.240 78 A C 0.815 178.359 177.584 -0.066 0.000 1.053 78 A CA -0.200 51.796 52.037 -0.068 0.000 0.755 78 A CB 0.356 19.249 19.000 -0.178 0.000 0.978 78 A HN 0.216 nan 8.150 nan 0.000 0.507 79 K N 2.441 122.783 120.400 -0.096 0.000 2.103 79 K HA -0.162 4.158 4.320 0.000 0.000 0.207 79 K C 1.665 178.223 176.600 -0.070 0.000 1.048 79 K CA 1.560 57.816 56.287 -0.052 0.000 0.930 79 K CB -0.504 31.977 32.500 -0.032 0.000 0.716 79 K HN 0.863 nan 8.250 nan 0.000 0.444 80 I N 0.008 120.443 120.570 -0.224 0.000 2.530 80 I HA -0.237 3.933 4.170 0.000 0.000 0.257 80 I C 0.539 176.597 176.117 -0.098 0.000 1.179 80 I CA 1.270 62.413 61.300 -0.262 0.000 1.440 80 I CB 0.110 37.767 38.000 -0.571 0.000 1.087 80 I HN -0.067 nan 8.210 nan 0.000 0.440 81 F N -0.258 119.737 119.950 0.075 0.000 2.661 81 F HA 0.174 4.702 4.527 0.001 0.000 0.306 81 F C 2.349 178.187 175.800 0.063 0.000 1.094 81 F CA 0.234 58.297 58.000 0.105 0.000 1.254 81 F CB -0.507 38.526 39.000 0.055 0.000 1.040 81 F HN 0.059 nan 8.300 nan 0.000 0.562 82 S N -0.530 115.277 115.700 0.180 0.000 2.481 82 S HA -0.031 4.439 4.470 0.000 0.000 0.231 82 S C 0.755 175.408 174.600 0.089 0.000 0.996 82 S CA 0.344 58.611 58.200 0.112 0.000 0.942 82 S CB -0.012 63.228 63.200 0.066 0.000 0.768 82 S HN 0.341 nan 8.310 nan 0.000 0.520 83 K N 0.634 121.093 120.400 0.099 0.000 2.535 83 K HA 0.474 4.794 4.320 0.000 0.000 0.251 83 K C -1.409 175.233 176.600 0.070 0.000 0.942 83 K CA -0.716 55.612 56.287 0.068 0.000 0.798 83 K CB 2.338 34.869 32.500 0.051 0.000 1.267 83 K HN 0.010 nan 8.250 nan 0.000 0.434 84 V N 3.210 123.153 119.914 0.049 0.000 2.599 84 V HA 0.194 4.315 4.120 0.000 0.000 0.300 84 V C 1.396 177.503 176.094 0.021 0.000 1.034 84 V CA 1.870 64.190 62.300 0.033 0.000 1.115 84 V CB 0.680 32.515 31.823 0.020 0.000 0.934 84 V HN 1.138 nan 8.190 nan 0.000 0.485 85 G N 3.683 112.486 108.800 0.003 0.000 2.195 85 G HA2 -0.262 3.699 3.960 0.000 0.000 0.246 85 G HA3 -0.262 3.699 3.960 0.000 0.000 0.246 85 G C 0.374 175.277 174.900 0.005 0.000 0.984 85 G CA 0.304 45.402 45.100 -0.004 0.000 0.633 85 G HN 0.742 nan 8.290 nan 0.000 0.525 86 K N 1.296 121.712 120.400 0.026 0.000 2.412 86 K HA 0.414 4.734 4.320 0.000 0.000 0.281 86 K C 0.213 176.844 176.600 0.052 0.000 1.027 86 K CA 0.055 56.373 56.287 0.052 0.000 0.989 86 K CB 0.202 32.752 32.500 0.085 0.000 0.935 86 K HN 0.238 nan 8.250 nan 0.000 0.475 87 K N 2.509 122.950 120.400 0.068 0.000 2.182 87 K HA 0.272 4.592 4.320 0.000 0.000 0.262 87 K C -0.982 175.717 176.600 0.165 0.000 0.957 87 K CA -0.649 55.694 56.287 0.094 0.000 0.842 87 K CB 2.047 34.587 32.500 0.066 0.000 1.099 87 K HN 0.500 nan 8.250 nan 0.000 0.438 88 T N 2.178 116.890 114.554 0.263 0.000 2.879 88 T HA 0.168 4.518 4.350 0.000 0.000 0.290 88 T C -0.759 174.142 174.700 0.333 0.000 0.993 88 T CA -0.888 61.393 62.100 0.302 0.000 0.975 88 T CB 1.411 70.496 68.868 0.361 0.000 0.981 88 T HN 0.349 nan 8.240 nan 0.000 0.439 89 E N 1.617 121.995 120.200 0.296 0.000 2.383 89 E HA 0.386 4.736 4.350 0.000 0.000 0.264 89 E C 0.188 177.028 176.600 0.400 0.000 1.050 89 E CA -0.193 56.398 56.400 0.320 0.000 0.896 89 E CB 0.754 30.616 29.700 0.270 0.000 0.982 89 E HN 0.848 nan 8.360 nan 0.000 0.424 90 C N 0.783 120.252 119.300 0.281 0.000 3.236 90 C HA 0.823 5.284 4.460 0.000 0.000 0.312 90 C C -0.892 174.184 174.990 0.143 0.000 1.374 90 C CA -1.193 57.836 59.018 0.018 0.000 1.455 90 C CB 0.883 28.475 27.740 -0.247 0.000 1.834 90 C HN 0.684 nan 8.230 nan 0.000 0.460 91 F N 1.137 120.964 119.950 -0.205 0.000 2.574 91 F HA 0.810 5.338 4.527 0.000 0.000 0.313 91 F C -1.925 173.810 175.800 -0.108 0.000 1.130 91 F CA -1.049 56.801 58.000 -0.250 0.000 0.936 91 F CB 1.327 40.107 39.000 -0.367 0.000 1.219 91 F HN 0.634 nan 8.300 nan 0.000 0.445 92 F N 4.913 123.973 119.950 -1.484 0.000 2.508 92 F HA 0.643 5.170 4.527 0.000 0.000 0.325 92 F C -0.362 174.424 175.800 -1.690 0.000 1.090 92 F CA -1.036 56.109 58.000 -1.425 0.000 0.945 92 F CB 2.106 40.250 39.000 -1.426 0.000 1.156 92 F HN 0.511 nan 8.300 nan 0.000 0.463 93 R N 3.047 122.790 120.500 -1.261 0.000 2.513 93 R HA 0.628 4.968 4.340 0.000 0.000 0.301 93 R C -1.885 173.748 176.300 -1.112 0.000 0.968 93 R CA -0.356 55.167 56.100 -0.962 0.000 0.872 93 R CB 1.094 31.187 30.300 -0.345 0.000 1.177 93 R HN 0.525 nan 8.270 nan 0.000 0.444 94 F N 1.749 121.271 119.950 -0.714 0.000 2.470 94 F HA 0.591 5.119 4.527 0.000 0.000 0.329 94 F C 0.343 175.767 175.800 -0.627 0.000 1.072 94 F CA -0.498 56.955 58.000 -0.912 0.000 0.989 94 F CB 2.310 40.259 39.000 -1.750 0.000 1.193 94 F HN 0.634 nan 8.300 nan 0.000 0.481 95 S N -1.132 114.503 115.700 -0.109 0.000 2.587 95 S HA 0.587 5.057 4.470 0.000 0.000 0.269 95 S C -0.678 174.095 174.600 0.288 0.000 1.154 95 S CA -0.979 57.318 58.200 0.162 0.000 0.824 95 S CB 1.238 64.572 63.200 0.223 0.000 1.118 95 S HN 0.709 nan 8.310 nan 0.000 0.462 96 T N -0.915 113.789 114.554 0.250 0.000 2.865 96 T HA 0.659 5.009 4.350 0.000 0.000 0.302 96 T C 0.995 175.656 174.700 -0.065 0.000 1.078 96 T CA -0.062 62.132 62.100 0.157 0.000 0.942 96 T CB 0.086 69.037 68.868 0.139 0.000 1.387 96 T HN 0.641 nan 8.240 nan 0.000 0.557 97 V N -0.193 119.645 119.914 -0.126 0.000 2.870 97 V HA 0.320 4.440 4.120 0.000 0.000 0.232 97 V C 2.810 178.809 176.094 -0.159 0.000 1.161 97 V CA 0.763 62.869 62.300 -0.323 0.000 1.204 97 V CB -1.086 30.644 31.823 -0.155 0.000 1.003 97 V HN 0.997 nan 8.190 nan 0.000 0.499 98 A N 0.595 123.352 122.820 -0.106 0.000 1.935 98 A HA 0.314 4.634 4.320 0.000 0.000 0.214 98 A C 1.597 179.126 177.584 -0.092 0.000 1.178 98 A CA 1.055 53.010 52.037 -0.136 0.000 0.640 98 A CB -0.932 17.963 19.000 -0.174 0.000 0.825 98 A HN 0.564 nan 8.150 nan 0.000 0.447 99 G N 0.230 109.002 108.800 -0.047 0.000 2.491 99 G HA2 0.421 4.381 3.960 0.000 0.000 0.242 99 G HA3 0.421 4.381 3.960 0.000 0.000 0.242 99 G C -0.282 174.614 174.900 -0.008 0.000 1.266 99 G CA -0.286 44.799 45.100 -0.024 0.000 0.844 99 G HN 0.462 nan 8.290 nan 0.000 0.571 100 E N 0.115 120.310 120.200 -0.008 0.000 2.405 100 E HA 0.283 4.633 4.350 0.000 0.000 0.253 100 E C 0.809 177.429 176.600 0.032 0.000 1.257 100 E CA -0.351 56.053 56.400 0.007 0.000 0.960 100 E CB 0.570 30.266 29.700 -0.007 0.000 1.077 100 E HN 0.423 nan 8.360 nan 0.000 0.512 101 R N 0.036 120.561 120.500 0.042 0.000 2.698 101 R HA 0.162 4.502 4.340 0.000 0.000 0.266 101 R C 1.010 177.331 176.300 0.036 0.000 1.026 101 R CA 1.250 57.384 56.100 0.057 0.000 1.102 101 R CB -0.069 30.270 30.300 0.065 0.000 0.978 101 R HN 0.832 nan 8.270 nan 0.000 0.436 102 G N 0.867 109.688 108.800 0.034 0.000 2.284 102 G HA2 -0.353 3.607 3.960 0.000 0.000 0.247 102 G HA3 -0.353 3.607 3.960 0.000 0.000 0.247 102 G C 0.217 175.128 174.900 0.018 0.000 1.012 102 G CA 0.411 45.522 45.100 0.019 0.000 0.618 102 G HN 0.746 nan 8.290 nan 0.000 0.521 103 S N 0.471 116.185 115.700 0.024 0.000 2.608 103 S HA 0.747 5.217 4.470 0.000 0.000 0.261 103 S C 0.621 175.240 174.600 0.032 0.000 1.314 103 S CA 0.473 58.685 58.200 0.020 0.000 0.992 103 S CB 1.696 64.906 63.200 0.017 0.000 0.935 103 S HN 1.921 nan 8.310 nan 0.000 0.564 104 A N 0.466 123.303 122.820 0.028 0.000 2.340 104 A HA 0.414 4.735 4.320 0.000 0.000 0.268 104 A C 0.626 178.239 177.584 0.049 0.000 1.100 104 A CA -0.624 51.431 52.037 0.031 0.000 0.803 104 A CB -0.060 18.952 19.000 0.020 0.000 1.043 104 A HN 0.855 nan 8.150 nan 0.000 0.488 105 D N 1.480 121.907 120.400 0.045 0.000 2.117 105 D HA 0.002 4.642 4.640 0.000 0.000 0.198 105 D C 1.159 177.475 176.300 0.026 0.000 0.982 105 D CA 1.977 56.004 54.000 0.044 0.000 0.828 105 D CB -0.092 40.699 40.800 -0.014 0.000 0.967 105 D HN 0.612 nan 8.370 nan 0.000 0.464 106 A N 1.127 123.955 122.820 0.014 0.000 3.078 106 A HA 0.459 4.779 4.320 0.000 0.000 0.279 106 A C 0.178 177.788 177.584 0.043 0.000 1.594 106 A CA -0.412 51.635 52.037 0.017 0.000 1.301 106 A CB -0.541 18.461 19.000 0.003 0.000 1.162 106 A HN 0.030 nan 8.150 nan 0.000 0.585 107 V N -1.457 118.497 119.914 0.067 0.000 3.074 107 V HA 0.651 4.772 4.120 0.000 0.000 0.314 107 V C -0.017 176.142 176.094 0.109 0.000 1.117 107 V CA -1.457 60.890 62.300 0.078 0.000 1.014 107 V CB 1.554 33.418 31.823 0.068 0.000 1.057 107 V HN 0.614 nan 8.190 nan 0.000 0.438 108 R N 1.514 122.085 120.500 0.118 0.000 2.248 108 R HA 0.574 4.914 4.340 0.000 0.000 0.328 108 R C -1.158 175.245 176.300 0.172 0.000 1.067 108 R CA 0.271 56.463 56.100 0.153 0.000 0.924 108 R CB -0.009 30.388 30.300 0.161 0.000 1.013 108 R HN 1.012 nan 8.270 nan 0.000 0.454 109 D N 3.672 124.197 120.400 0.210 0.000 2.783 109 D HA 0.249 4.889 4.640 0.000 0.000 0.253 109 D C -2.852 173.621 176.300 0.290 0.000 1.206 109 D CA -1.274 52.867 54.000 0.235 0.000 0.740 109 D CB 1.927 42.827 40.800 0.166 0.000 1.313 109 D HN 0.207 nan 8.370 nan 0.000 0.427 110 P HA 0.305 nan 4.420 nan 0.000 0.270 110 P C -0.687 176.813 177.300 0.333 0.000 1.223 110 P CA -0.353 62.964 63.100 0.361 0.000 0.785 110 P CB 0.501 32.456 31.700 0.425 0.000 0.923 111 R N 0.895 121.615 120.500 0.368 0.000 2.514 111 R HA 0.525 4.865 4.340 0.000 0.000 0.301 111 R C 0.431 176.961 176.300 0.383 0.000 0.962 111 R CA -0.703 55.621 56.100 0.372 0.000 0.882 111 R CB 1.328 31.877 30.300 0.414 0.000 1.143 111 R HN 0.618 nan 8.270 nan 0.000 0.452 112 G N 1.026 110.062 108.800 0.393 0.000 2.491 112 G HA2 0.268 4.228 3.960 0.000 0.000 0.242 112 G HA3 0.268 4.228 3.960 0.000 0.000 0.242 112 G C -0.908 174.034 174.900 0.071 0.000 1.266 112 G CA -0.037 45.201 45.100 0.229 0.000 0.844 112 G HN 0.459 nan 8.290 nan 0.000 0.571 113 F N 2.163 121.938 119.950 -0.291 0.000 2.794 113 F HA 0.557 5.085 4.527 0.000 0.000 0.353 113 F C 0.312 175.582 175.800 -0.882 0.000 1.371 113 F CA -1.099 56.630 58.000 -0.450 0.000 1.173 113 F CB 0.623 39.442 39.000 -0.302 0.000 1.693 113 F HN 0.658 nan 8.300 nan 0.000 0.606 114 A N 5.014 127.218 122.820 -1.027 0.000 2.289 114 A HA 0.798 5.118 4.320 0.000 0.000 0.298 114 A C -0.544 176.055 177.584 -1.642 0.000 1.208 114 A CA -0.299 50.902 52.037 -1.392 0.000 0.845 114 A CB 0.470 18.339 19.000 -1.885 0.000 1.125 114 A HN 0.599 nan 8.150 nan 0.000 0.517 115 M N 2.477 121.266 119.600 -1.353 0.000 2.326 115 M HA 0.427 4.908 4.480 0.000 0.000 0.306 115 M C -0.414 175.457 176.300 -0.714 0.000 1.054 115 M CA -0.252 54.247 55.300 -1.335 0.000 0.922 115 M CB 2.438 34.040 32.600 -1.664 0.000 1.632 115 M HN 0.677 nan 8.290 nan 0.000 0.436 116 K N 2.949 123.022 120.400 -0.545 0.000 2.450 116 K HA 0.496 4.817 4.320 0.000 0.000 0.257 116 K C -2.124 174.013 176.600 -0.773 0.000 0.953 116 K CA -0.424 55.556 56.287 -0.512 0.000 0.844 116 K CB 1.259 33.504 32.500 -0.426 0.000 1.103 116 K HN 0.636 nan 8.250 nan 0.000 0.429 117 Y N 3.051 123.128 120.300 -0.371 0.000 2.328 117 Y HA 0.254 4.804 4.550 0.001 0.000 0.337 117 Y C -0.710 175.081 175.900 -0.180 0.000 0.966 117 Y CA -0.810 57.165 58.100 -0.209 0.000 1.136 117 Y CB 0.996 39.417 38.460 -0.065 0.000 1.170 117 Y HN 0.423 nan 8.280 nan 0.000 0.470 118 Y N 2.214 122.616 120.300 0.171 0.000 2.632 118 Y HA 0.173 4.723 4.550 0.000 0.000 0.336 118 Y C 1.034 177.001 175.900 0.111 0.000 1.237 118 Y CA -0.958 57.203 58.100 0.102 0.000 1.595 118 Y CB -0.336 38.161 38.460 0.063 0.000 1.508 118 Y HN 0.539 nan 8.280 nan 0.000 0.480 119 T N -2.512 112.163 114.554 0.202 0.000 2.847 119 T HA 0.197 4.547 4.350 0.000 0.000 0.279 119 T C 1.010 175.772 174.700 0.104 0.000 0.984 119 T CA -0.700 61.479 62.100 0.131 0.000 0.988 119 T CB 1.075 69.977 68.868 0.057 0.000 1.040 119 T HN 0.594 nan 8.240 nan 0.000 0.528 120 E N -0.125 120.117 120.200 0.070 0.000 2.409 120 E HA -0.030 4.321 4.350 0.000 0.000 0.198 120 E C 1.039 177.670 176.600 0.053 0.000 1.024 120 E CA 0.756 57.192 56.400 0.060 0.000 0.861 120 E CB 0.092 29.819 29.700 0.046 0.000 0.788 120 E HN 0.703 nan 8.360 nan 0.000 0.521 121 E N 0.019 120.242 120.200 0.039 0.000 2.789 121 E HA 0.278 4.628 4.350 0.000 0.000 0.208 121 E C -0.160 176.464 176.600 0.040 0.000 0.988 121 E CA -0.247 56.173 56.400 0.033 0.000 1.092 121 E CB 1.190 30.891 29.700 0.002 0.000 1.066 121 E HN 0.198 nan 8.360 nan 0.000 0.465 122 G N 1.305 110.142 108.800 0.063 0.000 2.406 122 G HA2 -0.161 3.800 3.960 0.000 0.000 0.680 122 G HA3 -0.161 3.800 3.960 0.000 0.000 0.680 122 G C -1.059 173.894 174.900 0.088 0.000 1.338 122 G CA -1.194 43.947 45.100 0.068 0.000 0.941 122 G HN 0.056 nan 8.290 nan 0.000 0.633 123 N N -0.037 118.704 118.700 0.069 0.000 2.442 123 N HA 0.329 5.069 4.740 0.000 0.000 0.265 123 N C -0.431 175.151 175.510 0.120 0.000 1.138 123 N CA -0.087 52.993 53.050 0.051 0.000 0.956 123 N CB 0.746 39.207 38.487 -0.043 0.000 1.067 123 N HN 0.582 nan 8.380 nan 0.000 0.474 124 W N 3.532 124.791 121.300 -0.068 0.000 2.332 124 W HA 0.267 4.928 4.660 0.000 0.000 0.306 124 W C -0.966 175.523 176.519 -0.050 0.000 1.149 124 W CA -0.852 56.454 57.345 -0.066 0.000 1.271 124 W CB 0.273 29.665 29.460 -0.113 0.000 1.243 124 W HN 0.358 nan 8.180 nan 0.000 0.459 125 D N 6.125 126.468 120.400 -0.095 0.000 2.280 125 D HA 0.206 4.847 4.640 0.000 0.000 0.236 125 D C -1.043 174.947 176.300 -0.516 0.000 1.082 125 D CA -0.378 53.459 54.000 -0.270 0.000 0.834 125 D CB 1.816 42.586 40.800 -0.050 0.000 1.100 125 D HN 0.325 nan 8.370 nan 0.000 0.486 126 L N 3.772 124.520 121.223 -0.792 0.000 2.324 126 L HA 0.281 4.621 4.340 0.000 0.000 0.274 126 L C -1.052 175.445 176.870 -0.622 0.000 1.012 126 L CA -0.709 53.660 54.840 -0.785 0.000 0.859 126 L CB 1.447 42.803 42.059 -1.173 0.000 1.224 126 L HN 0.085 nan 8.230 nan 0.000 0.429 127 V N 5.912 125.561 119.914 -0.441 0.000 2.258 127 V HA 0.600 4.720 4.120 0.000 0.000 0.258 127 V C 1.003 176.880 176.094 -0.362 0.000 1.121 127 V CA 0.014 62.027 62.300 -0.479 0.000 0.942 127 V CB -0.116 31.424 31.823 -0.471 0.000 1.170 127 V HN 0.837 nan 8.190 nan 0.000 0.487 128 G N 3.063 111.621 108.800 -0.402 0.000 2.613 128 G HA2 0.585 4.545 3.960 0.000 0.000 0.303 128 G HA3 0.585 4.545 3.960 0.000 0.000 0.303 128 G C -0.699 174.111 174.900 -0.151 0.000 1.312 128 G CA -0.590 44.359 45.100 -0.252 0.000 1.036 128 G HN 0.491 nan 8.290 nan 0.000 0.513 129 N N -0.865 117.804 118.700 -0.053 0.000 2.509 129 N HA 0.205 4.945 4.740 0.000 0.000 0.280 129 N C 0.210 175.818 175.510 0.163 0.000 1.306 129 N CA -0.764 52.345 53.050 0.099 0.000 0.782 129 N CB 1.553 40.108 38.487 0.112 0.000 1.493 129 N HN 0.522 nan 8.380 nan 0.000 0.498 130 N N -0.848 118.034 118.700 0.302 0.000 2.416 130 N HA -0.021 4.720 4.740 0.000 0.000 0.215 130 N C -0.526 175.268 175.510 0.473 0.000 1.208 130 N CA 0.094 53.401 53.050 0.430 0.000 0.834 130 N CB -0.129 38.661 38.487 0.505 0.000 1.072 130 N HN 0.413 nan 8.380 nan 0.000 0.472 131 T N -0.722 113.861 114.554 0.049 0.000 2.916 131 T HA 0.363 4.714 4.350 0.000 0.000 0.305 131 T C -2.520 171.473 174.700 -1.178 0.000 1.119 131 T CA -1.568 59.955 62.100 -0.963 0.000 1.008 131 T CB 2.208 70.373 68.868 -1.173 0.000 1.129 131 T HN -0.171 nan 8.240 nan 0.000 0.480 132 P HA 0.123 nan 4.420 nan 0.000 0.233 132 P C 0.512 177.254 177.300 -0.930 0.000 1.167 132 P CA 0.433 62.712 63.100 -1.369 0.000 0.770 132 P CB -0.056 30.803 31.700 -1.401 0.000 0.837 133 V N -4.510 114.801 119.914 -1.005 0.000 3.155 133 V HA 0.700 4.821 4.120 0.000 0.000 0.313 133 V C -0.712 175.088 176.094 -0.489 0.000 1.162 133 V CA -1.351 60.496 62.300 -0.755 0.000 1.048 133 V CB 2.095 33.327 31.823 -0.984 0.000 1.092 133 V HN -0.121 nan 8.190 nan 0.000 0.447 134 F N -0.678 118.945 119.950 -0.546 0.000 2.664 134 F HA 0.644 5.171 4.527 0.000 0.000 0.329 134 F C 0.547 176.078 175.800 -0.448 0.000 1.090 134 F CA -0.981 56.738 58.000 -0.468 0.000 0.978 134 F CB 2.164 41.038 39.000 -0.211 0.000 1.378 134 F HN 0.484 nan 8.300 nan 0.000 0.495 135 F N 2.079 121.504 119.950 -0.876 0.000 2.407 135 F HA 0.088 4.615 4.527 0.001 0.000 0.299 135 F C 0.522 176.152 175.800 -0.284 0.000 1.097 135 F CA 0.600 58.217 58.000 -0.638 0.000 1.422 135 F CB -0.285 38.112 39.000 -1.006 0.000 1.067 135 F HN 0.089 nan 8.300 nan 0.000 0.539 136 I N -2.125 118.511 120.570 0.109 0.000 3.042 136 I HA 0.501 4.671 4.170 0.000 0.000 0.310 136 I C 0.482 176.657 176.117 0.096 0.000 1.117 136 I CA -1.131 60.246 61.300 0.130 0.000 1.003 136 I CB 2.331 40.499 38.000 0.279 0.000 1.228 136 I HN -0.082 nan 8.210 nan 0.000 0.443 137 R N 0.242 120.727 120.500 -0.025 0.000 2.549 137 R HA 0.394 4.735 4.340 0.000 0.000 0.344 137 R C -0.876 175.453 176.300 0.048 0.000 0.979 137 R CA -0.322 55.733 56.100 -0.075 0.000 1.140 137 R CB 0.491 30.573 30.300 -0.364 0.000 1.377 137 R HN 0.726 nan 8.270 nan 0.000 0.541 138 D N 0.346 120.809 120.400 0.105 0.000 2.757 138 D HA 0.308 4.948 4.640 0.000 0.000 0.249 138 D C 0.285 176.685 176.300 0.166 0.000 1.168 138 D CA -0.389 53.713 54.000 0.170 0.000 0.870 138 D CB 2.363 43.285 40.800 0.203 0.000 1.411 138 D HN 0.055 nan 8.370 nan 0.000 0.525 139 A N 4.075 126.976 122.820 0.135 0.000 2.125 139 A HA -0.100 4.220 4.320 0.000 0.000 0.219 139 A C 2.083 179.770 177.584 0.170 0.000 1.156 139 A CA 0.546 52.665 52.037 0.136 0.000 0.671 139 A CB -0.437 18.601 19.000 0.063 0.000 0.794 139 A HN 0.743 nan 8.150 nan 0.000 0.459 140 I N -1.203 119.452 120.570 0.142 0.000 2.700 140 I HA -0.167 4.004 4.170 0.000 0.000 0.261 140 I C 1.238 177.444 176.117 0.148 0.000 1.219 140 I CA 1.075 62.450 61.300 0.125 0.000 1.463 140 I CB 0.102 38.156 38.000 0.090 0.000 1.092 140 I HN 0.058 nan 8.210 nan 0.000 0.452 141 K N -0.123 120.400 120.400 0.205 0.000 2.426 141 K HA -0.014 4.306 4.320 0.000 0.000 0.193 141 K C 1.545 178.295 176.600 0.250 0.000 1.028 141 K CA 0.433 56.867 56.287 0.246 0.000 1.047 141 K CB -0.474 32.229 32.500 0.337 0.000 0.821 141 K HN 0.312 nan 8.250 nan 0.000 0.513 142 F N 2.754 122.772 119.950 0.113 0.000 2.126 142 F HA -0.128 4.400 4.527 0.000 0.000 0.299 142 F C -0.940 174.843 175.800 -0.028 0.000 1.096 142 F CA 1.309 59.383 58.000 0.123 0.000 1.255 142 F CB -0.519 38.541 39.000 0.100 0.000 0.997 142 F HN 0.054 nan 8.300 nan 0.000 0.479 143 P HA -0.149 nan 4.420 nan 0.000 0.217 143 P C 1.036 177.900 177.300 -0.727 0.000 1.150 143 P CA 1.825 64.636 63.100 -0.483 0.000 0.832 143 P CB -0.069 31.424 31.700 -0.344 0.000 0.787 144 D N -1.198 118.952 120.400 -0.417 0.000 2.097 144 D HA -0.167 4.473 4.640 0.000 0.000 0.195 144 D C 1.857 177.727 176.300 -0.716 0.000 0.989 144 D CA 1.032 54.798 54.000 -0.390 0.000 0.827 144 D CB -0.841 39.922 40.800 -0.061 0.000 0.966 144 D HN 0.186 nan 8.370 nan 0.000 0.456 145 F N 1.529 120.876 119.950 -1.004 0.000 2.095 145 F HA -0.230 4.297 4.527 0.001 0.000 0.298 145 F C 2.174 177.447 175.800 -0.880 0.000 1.104 145 F CA 1.145 58.368 58.000 -1.294 0.000 1.232 145 F CB 0.063 38.616 39.000 -0.745 0.000 0.987 145 F HN -0.176 nan 8.300 nan 0.000 0.475 146 I N 0.429 120.380 120.570 -1.032 0.000 2.252 146 I HA -0.260 3.910 4.170 0.000 0.000 0.245 146 I C 2.361 178.095 176.117 -0.639 0.000 1.102 146 I CA 1.547 62.262 61.300 -0.975 0.000 1.385 146 I CB -1.787 35.721 38.000 -0.819 0.000 1.064 146 I HN 0.323 nan 8.210 nan 0.000 0.414 147 H N 0.406 119.128 119.070 -0.580 0.000 2.353 147 H HA -0.181 4.376 4.556 0.000 0.000 0.298 147 H C 2.181 177.218 175.328 -0.485 0.000 1.103 147 H CA 1.940 57.729 56.048 -0.433 0.000 1.293 147 H CB 0.053 29.627 29.762 -0.315 0.000 1.372 147 H HN 0.423 nan 8.280 nan 0.000 0.501 148 T N -1.250 113.002 114.554 -0.505 0.000 3.035 148 T HA -0.077 4.273 4.350 0.000 0.000 0.268 148 T C 1.724 176.041 174.700 -0.638 0.000 1.109 148 T CA 0.572 62.353 62.100 -0.531 0.000 1.119 148 T CB 0.148 68.665 68.868 -0.586 0.000 0.900 148 T HN 0.261 nan 8.240 nan 0.000 0.503 149 Q N 0.415 119.742 119.800 -0.788 0.000 2.424 149 Q HA 0.279 4.619 4.340 0.000 0.000 0.204 149 Q C 1.052 176.764 176.000 -0.481 0.000 0.933 149 Q CA 0.537 55.894 55.803 -0.745 0.000 0.929 149 Q CB 0.379 28.536 28.738 -0.969 0.000 1.037 149 Q HN 0.627 nan 8.270 nan 0.000 0.511 150 K N 0.031 120.189 120.400 -0.404 0.000 2.522 150 K HA 0.398 4.718 4.320 0.000 0.000 0.258 150 K C 0.107 176.561 176.600 -0.244 0.000 0.981 150 K CA -0.656 55.460 56.287 -0.284 0.000 1.491 150 K CB 0.687 33.041 32.500 -0.242 0.000 2.722 150 K HN -0.174 nan 8.250 nan 0.000 0.934 151 R N 1.484 121.862 120.500 -0.203 0.000 2.540 151 R HA 0.141 4.481 4.340 0.000 0.000 0.287 151 R C -0.709 175.488 176.300 -0.172 0.000 0.980 151 R CA -0.631 55.366 56.100 -0.171 0.000 0.966 151 R CB 0.982 31.201 30.300 -0.134 0.000 1.106 151 R HN 0.517 nan 8.270 nan 0.000 0.480 152 D N 3.648 123.963 120.400 -0.141 0.000 2.493 152 D HA -0.035 4.605 4.640 0.000 0.000 0.240 152 D C -1.290 174.937 176.300 -0.123 0.000 1.142 152 D CA -1.026 52.901 54.000 -0.122 0.000 0.872 152 D CB 1.123 41.873 40.800 -0.084 0.000 1.173 152 D HN 0.285 nan 8.370 nan 0.000 0.467 153 P HA -0.150 nan 4.420 nan 0.000 0.223 153 P C 1.068 178.313 177.300 -0.091 0.000 1.151 153 P CA 1.037 64.058 63.100 -0.132 0.000 0.787 153 P CB 0.349 31.961 31.700 -0.146 0.000 0.788 154 Q N 0.585 120.342 119.800 -0.072 0.000 2.178 154 Q HA -0.036 4.304 4.340 0.000 0.000 0.195 154 Q C 1.946 177.918 176.000 -0.047 0.000 0.960 154 Q CA 1.787 57.559 55.803 -0.052 0.000 0.843 154 Q CB -0.271 28.443 28.738 -0.040 0.000 0.927 154 Q HN 0.193 nan 8.270 nan 0.000 0.487 155 T N -2.290 112.236 114.554 -0.047 0.000 3.065 155 T HA 0.077 4.427 4.350 0.000 0.000 0.252 155 T C 0.650 175.322 174.700 -0.046 0.000 1.099 155 T CA 0.600 62.676 62.100 -0.039 0.000 1.063 155 T CB -0.068 68.782 68.868 -0.030 0.000 0.948 155 T HN 0.502 nan 8.240 nan 0.000 0.506 156 N N 0.209 118.872 118.700 -0.062 0.000 2.714 156 N HA -0.126 4.615 4.740 0.000 0.000 0.250 156 N C -0.834 174.635 175.510 -0.069 0.000 1.117 156 N CA 0.532 53.540 53.050 -0.070 0.000 0.719 156 N CB -1.959 36.494 38.487 -0.057 0.000 1.081 156 N HN 0.663 nan 8.380 nan 0.000 0.557 157 L N -0.431 120.750 121.223 -0.070 0.000 2.330 157 L HA 0.655 4.995 4.340 0.000 0.000 0.271 157 L C -1.865 174.944 176.870 -0.102 0.000 1.013 157 L CA -2.124 52.674 54.840 -0.070 0.000 0.816 157 L CB 1.345 43.378 42.059 -0.044 0.000 1.287 157 L HN -0.137 nan 8.230 nan 0.000 0.435 158 P HA 0.045 nan 4.420 nan 0.000 0.269 158 P C -1.144 176.054 177.300 -0.170 0.000 1.209 158 P CA -0.111 62.877 63.100 -0.187 0.000 0.776 158 P CB 0.414 31.984 31.700 -0.217 0.000 0.876 159 N N 1.018 119.589 118.700 -0.215 0.000 2.558 159 N HA 0.113 4.853 4.740 0.000 0.000 0.285 159 N C 0.176 175.621 175.510 -0.108 0.000 1.112 159 N CA -0.258 52.728 53.050 -0.106 0.000 0.857 159 N CB 0.393 38.831 38.487 -0.081 0.000 1.376 159 N HN 0.271 nan 8.380 nan 0.000 0.526 160 H N 1.147 120.217 119.070 -0.001 0.000 2.462 160 H HA 0.031 4.588 4.556 0.000 0.000 0.292 160 H C 0.694 176.139 175.328 0.196 0.000 1.049 160 H CA 1.157 57.270 56.048 0.108 0.000 1.334 160 H CB 0.586 30.491 29.762 0.237 0.000 1.404 160 H HN 0.550 nan 8.280 nan 0.000 0.544 161 D N 0.339 120.899 120.400 0.266 0.000 2.106 161 D HA -0.186 4.454 4.640 0.000 0.000 0.191 161 D C 2.088 178.471 176.300 0.138 0.000 0.997 161 D CA 1.239 55.382 54.000 0.239 0.000 0.834 161 D CB -0.231 40.705 40.800 0.227 0.000 0.956 161 D HN 0.372 nan 8.370 nan 0.000 0.448 162 M N 0.153 119.765 119.600 0.020 0.000 2.080 162 M HA -0.162 4.318 4.480 0.000 0.000 0.260 162 M C 2.426 178.620 176.300 -0.176 0.000 1.068 162 M CA 0.973 56.227 55.300 -0.076 0.000 1.109 162 M CB -0.382 32.121 32.600 -0.162 0.000 1.342 162 M HN -0.089 nan 8.290 nan 0.000 0.405 163 V N -0.927 118.797 119.914 -0.317 0.000 2.287 163 V HA -0.280 3.841 4.120 0.000 0.000 0.248 163 V C 1.757 177.428 176.094 -0.705 0.000 1.053 163 V CA 2.178 64.035 62.300 -0.738 0.000 1.027 163 V CB -0.654 30.655 31.823 -0.856 0.000 0.646 163 V HN 0.568 nan 8.190 nan 0.000 0.447 164 W N -0.566 120.698 121.300 -0.061 0.000 2.640 164 W HA 0.042 4.702 4.660 0.000 0.000 0.268 164 W C 2.234 178.827 176.519 0.122 0.000 1.263 164 W CA 0.606 58.033 57.345 0.136 0.000 1.344 164 W CB -0.319 29.269 29.460 0.213 0.000 1.093 164 W HN 0.248 nan 8.180 nan 0.000 0.603 165 D N 0.234 120.782 120.400 0.247 0.000 2.116 165 D HA -0.277 4.364 4.640 0.000 0.000 0.193 165 D C 1.810 178.190 176.300 0.135 0.000 0.998 165 D CA 1.463 55.557 54.000 0.157 0.000 0.836 165 D CB -0.424 40.432 40.800 0.094 0.000 0.951 165 D HN 0.118 nan 8.370 nan 0.000 0.449 166 F N -0.526 119.396 119.950 -0.048 0.000 2.084 166 F HA -0.094 4.433 4.527 0.000 0.000 0.296 166 F C 1.926 177.783 175.800 0.094 0.000 1.111 166 F CA 1.243 59.212 58.000 -0.053 0.000 1.224 166 F CB -0.243 38.641 39.000 -0.193 0.000 0.991 166 F HN 0.020 nan 8.300 nan 0.000 0.471 167 W N 0.911 122.275 121.300 0.106 0.000 2.363 167 W HA -0.138 4.522 4.660 0.001 0.000 0.296 167 W C 3.014 179.547 176.519 0.022 0.000 1.212 167 W CA 1.616 58.971 57.345 0.018 0.000 1.260 167 W CB -1.756 27.714 29.460 0.017 0.000 1.131 167 W HN 0.244 nan 8.180 nan 0.000 0.530 168 S N -0.390 115.538 115.700 0.381 0.000 2.447 168 S HA -0.112 4.358 4.470 0.000 0.000 0.233 168 S C 1.321 176.037 174.600 0.193 0.000 1.006 168 S CA 1.022 59.410 58.200 0.312 0.000 0.957 168 S CB -0.612 62.731 63.200 0.238 0.000 0.773 168 S HN 0.247 nan 8.310 nan 0.000 0.507 169 N N 0.745 119.453 118.700 0.013 0.000 2.280 169 N HA 0.171 4.912 4.740 0.000 0.000 0.192 169 N C -0.649 174.720 175.510 -0.235 0.000 1.109 169 N CA 0.287 53.284 53.050 -0.088 0.000 0.855 169 N CB 1.117 39.542 38.487 -0.104 0.000 0.974 169 N HN 0.264 nan 8.380 nan 0.000 0.482 170 V N 2.757 122.481 119.914 -0.317 0.000 2.384 170 V HA 0.184 4.304 4.120 0.000 0.000 0.257 170 V C -1.796 174.028 176.094 -0.451 0.000 0.969 170 V CA -0.935 61.105 62.300 -0.432 0.000 0.910 170 V CB 1.838 33.273 31.823 -0.647 0.000 1.150 170 V HN -0.062 nan 8.190 nan 0.000 0.481 171 P HA -0.130 nan 4.420 nan 0.000 0.223 171 P C 1.392 178.183 177.300 -0.848 0.000 1.151 171 P CA 0.988 63.507 63.100 -0.968 0.000 0.787 171 P CB 0.394 31.349 31.700 -1.242 0.000 0.788 172 E N 1.153 120.858 120.200 -0.825 0.000 2.333 172 E HA -0.142 4.209 4.350 0.000 0.000 0.198 172 E C 1.507 177.953 176.600 -0.257 0.000 1.007 172 E CA 1.496 57.664 56.400 -0.387 0.000 0.845 172 E CB -1.192 28.377 29.700 -0.219 0.000 0.766 172 E HN 0.351 nan 8.360 nan 0.000 0.507 173 S N 0.449 115.990 115.700 -0.265 0.000 2.595 173 S HA -0.077 4.394 4.470 0.000 0.000 0.235 173 S C 1.832 176.303 174.600 -0.216 0.000 0.974 173 S CA 0.471 58.555 58.200 -0.192 0.000 0.942 173 S CB -0.358 62.783 63.200 -0.098 0.000 0.766 173 S HN 0.188 nan 8.310 nan 0.000 0.536 174 L N 0.749 121.873 121.223 -0.165 0.000 2.083 174 L HA 0.017 4.357 4.340 0.000 0.000 0.209 174 L C 2.226 179.163 176.870 0.112 0.000 1.083 174 L CA 1.653 56.482 54.840 -0.018 0.000 0.752 174 L CB -1.319 40.765 42.059 0.042 0.000 0.899 174 L HN 0.354 nan 8.230 nan 0.000 0.433 175 Y N 0.228 120.480 120.300 -0.081 0.000 2.097 175 Y HA -0.300 4.250 4.550 0.000 0.000 0.282 175 Y C 2.795 178.576 175.900 -0.199 0.000 1.152 175 Y CA 2.160 60.208 58.100 -0.086 0.000 1.136 175 Y CB -0.669 37.696 38.460 -0.158 0.000 0.975 175 Y HN 0.409 nan 8.280 nan 0.000 0.498 176 Q N -0.153 119.479 119.800 -0.279 0.000 2.167 176 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 176 Q C 2.195 177.917 176.000 -0.463 0.000 0.970 176 Q CA 1.617 57.026 55.803 -0.657 0.000 0.855 176 Q CB -0.661 27.244 28.738 -1.387 0.000 0.911 176 Q HN 0.327 nan 8.270 nan 0.000 0.438 177 V N 0.151 119.874 119.914 -0.318 0.000 2.255 177 V HA -0.314 3.807 4.120 0.000 0.000 0.247 177 V C 2.122 178.311 176.094 0.158 0.000 1.051 177 V CA 2.319 64.529 62.300 -0.150 0.000 1.018 177 V CB -1.029 30.611 31.823 -0.305 0.000 0.641 177 V HN 0.471 nan 8.190 nan 0.000 0.445 178 T N -1.050 113.680 114.554 0.293 0.000 2.746 178 T HA -0.246 4.104 4.350 0.000 0.000 0.267 178 T C 1.556 176.501 174.700 0.409 0.000 1.039 178 T CA 1.700 64.061 62.100 0.435 0.000 1.142 178 T CB -0.339 68.868 68.868 0.566 0.000 0.866 178 T HN 0.674 nan 8.240 nan 0.000 0.444 179 W N 1.301 122.657 121.300 0.094 0.000 2.355 179 W HA -0.094 4.566 4.660 0.000 0.000 0.309 179 W C 2.240 178.790 176.519 0.051 0.000 1.206 179 W CA 0.772 58.114 57.345 -0.006 0.000 1.284 179 W CB -0.702 28.581 29.460 -0.295 0.000 1.145 179 W HN 0.080 nan 8.180 nan 0.000 0.502 180 V N 1.666 121.764 119.914 0.306 0.000 2.719 180 V HA -0.231 3.889 4.120 0.000 0.000 0.252 180 V C 2.116 178.347 176.094 0.229 0.000 1.065 180 V CA 1.366 63.839 62.300 0.289 0.000 1.086 180 V CB -0.302 31.727 31.823 0.343 0.000 0.700 180 V HN 0.021 nan 8.190 nan 0.000 0.467 181 M N 0.277 120.013 119.600 0.227 0.000 2.558 181 M HA 0.111 4.591 4.480 0.000 0.000 0.255 181 M C 1.404 177.770 176.300 0.110 0.000 1.113 181 M CA 0.724 56.152 55.300 0.213 0.000 1.097 181 M CB -1.048 31.727 32.600 0.291 0.000 1.426 181 M HN 0.617 nan 8.290 nan 0.000 0.488 182 S N 0.093 115.829 115.700 0.059 0.000 2.598 182 S HA 0.119 4.589 4.470 0.000 0.000 0.267 182 S C 0.887 175.408 174.600 -0.130 0.000 1.189 182 S CA -0.351 57.807 58.200 -0.070 0.000 1.010 182 S CB 0.806 63.953 63.200 -0.087 0.000 1.084 182 S HN 0.144 nan 8.310 nan 0.000 0.541 183 D N 0.248 120.495 120.400 -0.255 0.000 2.264 183 D HA 0.018 4.658 4.640 0.000 0.000 0.208 183 D C 1.995 178.192 176.300 -0.173 0.000 0.966 183 D CA 0.574 54.371 54.000 -0.338 0.000 0.864 183 D CB -0.188 40.225 40.800 -0.645 0.000 0.933 183 D HN 0.349 nan 8.370 nan 0.000 0.499 184 R N 0.264 120.630 120.500 -0.224 0.000 2.193 184 R HA -0.019 4.321 4.340 0.000 0.000 0.229 184 R C 2.157 178.484 176.300 0.044 0.000 1.110 184 R CA 0.783 56.782 56.100 -0.169 0.000 0.988 184 R CB -0.798 29.101 30.300 -0.669 0.000 0.871 184 R HN 0.196 nan 8.270 nan 0.000 0.458 185 G N 1.111 109.944 108.800 0.055 0.000 2.450 185 G HA2 -0.144 3.816 3.960 0.000 0.000 0.220 185 G HA3 -0.144 3.816 3.960 0.000 0.000 0.220 185 G C 0.855 175.858 174.900 0.172 0.000 1.130 185 G CA 0.404 45.599 45.100 0.157 0.000 0.760 185 G HN 0.256 nan 8.290 nan 0.000 0.557 186 I N 1.415 122.072 120.570 0.146 0.000 2.563 186 I HA 0.258 4.429 4.170 0.000 0.000 0.276 186 I C -2.687 173.523 176.117 0.155 0.000 1.074 186 I CA -2.096 59.292 61.300 0.147 0.000 1.124 186 I CB 2.479 40.554 38.000 0.124 0.000 1.225 186 I HN -0.150 nan 8.210 nan 0.000 0.482 187 P HA 0.079 nan 4.420 nan 0.000 0.272 187 P C 0.639 177.992 177.300 0.088 0.000 1.223 187 P CA -0.400 62.799 63.100 0.165 0.000 0.784 187 P CB 1.071 32.900 31.700 0.215 0.000 0.923 188 K N 1.026 121.459 120.400 0.056 0.000 2.209 188 K HA -0.055 4.265 4.320 0.000 0.000 0.204 188 K C 0.265 176.863 176.600 -0.004 0.000 1.048 188 K CA 1.224 57.488 56.287 -0.038 0.000 0.940 188 K CB 0.036 32.416 32.500 -0.200 0.000 0.729 188 K HN 0.653 nan 8.250 nan 0.000 0.451 189 S N -3.048 112.697 115.700 0.075 0.000 2.645 189 S HA 0.110 4.580 4.470 0.000 0.000 0.268 189 S C 0.314 174.944 174.600 0.050 0.000 1.110 189 S CA -0.923 57.271 58.200 -0.010 0.000 0.823 189 S CB -0.490 62.790 63.200 0.134 0.000 1.091 189 S HN 0.062 nan 8.310 nan 0.000 0.466 190 F N 1.039 120.990 119.950 0.001 0.000 2.269 190 F HA 0.023 4.550 4.527 0.000 0.000 0.301 190 F C 2.514 178.232 175.800 -0.137 0.000 1.082 190 F CA 0.792 58.652 58.000 -0.233 0.000 1.360 190 F CB -0.122 38.519 39.000 -0.598 0.000 1.041 190 F HN 0.416 nan 8.300 nan 0.000 0.512 191 R N -0.705 119.859 120.500 0.107 0.000 2.323 191 R HA -0.027 4.313 4.340 0.000 0.000 0.198 191 R C 0.020 176.124 176.300 -0.328 0.000 0.988 191 R CA 0.611 56.658 56.100 -0.088 0.000 1.041 191 R CB -0.343 29.775 30.300 -0.304 0.000 0.926 191 R HN 0.395 nan 8.270 nan 0.000 0.476 192 H N -0.089 119.054 119.070 0.123 0.000 2.492 192 H HA 0.228 4.784 4.556 0.000 0.000 0.264 192 H C -0.097 175.351 175.328 0.200 0.000 1.150 192 H CA -0.381 55.730 56.048 0.104 0.000 0.962 192 H CB 0.349 30.145 29.762 0.056 0.000 1.766 192 H HN 0.085 nan 8.280 nan 0.000 0.589 193 M N -1.488 118.351 119.600 0.399 0.000 2.572 193 M HA 0.546 5.026 4.480 0.000 0.000 0.299 193 M C -1.416 175.244 176.300 0.600 0.000 1.205 193 M CA -1.058 54.520 55.300 0.464 0.000 0.876 193 M CB 2.702 35.582 32.600 0.468 0.000 1.728 193 M HN -0.233 nan 8.290 nan 0.000 0.458 194 D N 1.055 121.747 120.400 0.487 0.000 2.387 194 D HA 0.684 5.324 4.640 0.000 0.000 0.251 194 D C -0.297 175.944 176.300 -0.099 0.000 1.141 194 D CA 0.107 54.300 54.000 0.323 0.000 0.987 194 D CB 1.717 42.658 40.800 0.236 0.000 1.116 194 D HN 0.874 nan 8.370 nan 0.000 0.491 195 G N -0.472 107.802 108.800 -0.877 0.000 2.519 195 G HA2 0.632 4.592 3.960 0.000 0.000 0.307 195 G HA3 0.632 4.592 3.960 0.000 0.000 0.307 195 G C -1.483 172.676 174.900 -1.236 0.000 1.266 195 G CA -0.508 43.578 45.100 -1.689 0.000 0.970 195 G HN 0.249 nan 8.290 nan 0.000 0.481 196 F N -0.443 119.263 119.950 -0.407 0.000 2.601 196 F HA 0.489 5.016 4.527 0.000 0.000 0.309 196 F C 1.172 176.865 175.800 -0.179 0.000 1.089 196 F CA -0.459 57.405 58.000 -0.226 0.000 0.940 196 F CB 2.469 41.270 39.000 -0.332 0.000 1.273 196 F HN 0.605 nan 8.300 nan 0.000 0.450 197 G N 0.213 109.110 108.800 0.163 0.000 2.484 197 G HA2 0.125 4.085 3.960 0.000 0.000 0.218 197 G HA3 0.125 4.085 3.960 0.000 0.000 0.218 197 G C 0.908 175.890 174.900 0.136 0.000 1.130 197 G CA 0.967 46.200 45.100 0.223 0.000 0.784 197 G HN 0.734 nan 8.290 nan 0.000 0.543 198 S N -0.843 114.831 115.700 -0.043 0.000 2.260 198 S HA -0.248 4.222 4.470 0.000 0.000 0.243 198 S C 0.805 175.204 174.600 -0.336 0.000 1.065 198 S CA 1.325 59.337 58.200 -0.315 0.000 2.199 198 S CB -1.311 61.597 63.200 -0.485 0.000 1.307 198 S HN 0.678 nan 8.310 nan 0.000 0.497 199 H N 2.766 121.778 119.070 -0.097 0.000 2.852 199 H HA 0.216 4.773 4.556 0.000 0.000 0.362 199 H C 0.583 175.764 175.328 -0.245 0.000 1.122 199 H CA 0.965 56.856 56.048 -0.263 0.000 1.419 199 H CB -0.165 29.258 29.762 -0.564 0.000 1.401 199 H HN 0.433 nan 8.280 nan 0.000 0.609 200 T N 4.099 118.582 114.554 -0.118 0.000 2.866 200 T HA 0.049 4.399 4.350 0.000 0.000 0.293 200 T C 0.357 175.034 174.700 -0.038 0.000 1.005 200 T CA 0.638 62.724 62.100 -0.022 0.000 1.162 200 T CB -0.339 68.607 68.868 0.130 0.000 0.968 200 T HN 0.249 nan 8.240 nan 0.000 0.530 201 F N 0.700 120.821 119.950 0.286 0.000 2.732 201 F HA 0.654 5.181 4.527 0.000 0.000 0.394 201 F C 0.834 176.904 175.800 0.451 0.000 1.194 201 F CA -0.956 57.274 58.000 0.383 0.000 1.127 201 F CB 1.167 40.447 39.000 0.467 0.000 1.470 201 F HN 0.507 nan 8.300 nan 0.000 0.505 202 S N 0.325 116.371 115.700 0.577 0.000 2.548 202 S HA 0.796 5.266 4.470 0.000 0.000 0.286 202 S C -1.395 173.319 174.600 0.189 0.000 1.098 202 S CA -0.863 57.532 58.200 0.324 0.000 0.930 202 S CB 1.563 64.837 63.200 0.124 0.000 1.070 202 S HN 0.493 nan 8.310 nan 0.000 0.480 203 L N 2.229 123.528 121.223 0.127 0.000 2.334 203 L HA 0.624 4.964 4.340 0.000 0.000 0.276 203 L C -0.867 176.082 176.870 0.132 0.000 1.014 203 L CA -1.031 53.880 54.840 0.118 0.000 0.815 203 L CB 1.450 43.575 42.059 0.109 0.000 1.268 203 L HN 0.572 nan 8.230 nan 0.000 0.428 204 I N 2.458 123.081 120.570 0.089 0.000 2.436 204 I HA 0.292 4.462 4.170 0.000 0.000 0.289 204 I C -0.326 175.853 176.117 0.103 0.000 1.010 204 I CA -0.660 60.687 61.300 0.079 0.000 1.098 204 I CB 1.540 39.537 38.000 -0.005 0.000 1.266 204 I HN 0.635 nan 8.210 nan 0.000 0.434 205 N N 4.812 123.604 118.700 0.153 0.000 2.476 205 N HA 0.375 5.115 4.740 0.000 0.000 0.287 205 N C 0.755 176.301 175.510 0.060 0.000 1.262 205 N CA -0.418 52.699 53.050 0.111 0.000 0.980 205 N CB 0.570 39.146 38.487 0.149 0.000 1.163 205 N HN 0.538 nan 8.380 nan 0.000 0.592 206 A N -0.634 122.210 122.820 0.040 0.000 2.067 206 A HA -0.073 4.247 4.320 0.000 0.000 0.219 206 A C 1.509 179.106 177.584 0.020 0.000 1.158 206 A CA 0.939 52.989 52.037 0.023 0.000 0.661 206 A CB -0.568 18.440 19.000 0.013 0.000 0.801 206 A HN 0.714 nan 8.150 nan 0.000 0.452 207 K N -1.192 119.226 120.400 0.029 0.000 2.444 207 K HA 0.221 4.541 4.320 0.000 0.000 0.193 207 K C 1.013 177.622 176.600 0.014 0.000 1.024 207 K CA 0.446 56.746 56.287 0.021 0.000 1.077 207 K CB -0.007 32.509 32.500 0.027 0.000 0.833 207 K HN 0.599 nan 8.250 nan 0.000 0.517 208 G N 2.567 111.377 108.800 0.017 0.000 2.143 208 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 208 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 208 G C -0.488 174.394 174.900 -0.030 0.000 0.991 208 G CA 0.092 45.191 45.100 -0.002 0.000 0.689 208 G HN 0.463 nan 8.290 nan 0.000 0.522 209 E N -0.234 119.949 120.200 -0.028 0.000 2.366 209 E HA 0.480 4.830 4.350 0.000 0.000 0.266 209 E C 0.486 176.936 176.600 -0.249 0.000 1.051 209 E CA -0.589 55.718 56.400 -0.156 0.000 0.884 209 E CB 1.146 30.752 29.700 -0.157 0.000 1.006 209 E HN 0.424 nan 8.360 nan 0.000 0.417 210 R N 2.492 122.702 120.500 -0.484 0.000 2.514 210 R HA 0.405 4.745 4.340 0.000 0.000 0.301 210 R C -1.522 174.253 176.300 -0.876 0.000 0.962 210 R CA -0.447 55.346 56.100 -0.511 0.000 0.882 210 R CB 0.647 30.626 30.300 -0.535 0.000 1.143 210 R HN 0.403 nan 8.270 nan 0.000 0.452 211 F N 2.785 122.528 119.950 -0.345 0.000 2.532 211 F HA 0.447 4.974 4.527 0.000 0.000 0.321 211 F C -0.615 174.978 175.800 -0.344 0.000 1.089 211 F CA -0.704 57.097 58.000 -0.332 0.000 0.926 211 F CB 1.138 40.057 39.000 -0.135 0.000 1.168 211 F HN 0.457 nan 8.300 nan 0.000 0.459 212 W N 2.292 123.704 121.300 0.186 0.000 2.261 212 W HA 0.619 5.279 4.660 0.001 0.000 0.323 212 W C -0.425 176.283 176.519 0.315 0.000 1.243 212 W CA -0.776 56.727 57.345 0.262 0.000 1.210 212 W CB 0.952 30.584 29.460 0.287 0.000 1.149 212 W HN 0.307 nan 8.180 nan 0.000 0.562 213 V N 3.500 123.708 119.914 0.491 0.000 3.007 213 V HA 0.541 4.661 4.120 0.000 0.000 0.311 213 V C -1.036 174.901 176.094 -0.262 0.000 1.120 213 V CA -1.178 61.149 62.300 0.045 0.000 0.980 213 V CB 2.151 33.817 31.823 -0.262 0.000 1.033 213 V HN 0.426 nan 8.190 nan 0.000 0.429 214 K N 4.567 124.682 120.400 -0.474 0.000 2.378 214 K HA 0.532 4.852 4.320 0.000 0.000 0.252 214 K C -1.602 174.790 176.600 -0.346 0.000 0.931 214 K CA -0.203 55.807 56.287 -0.462 0.000 0.794 214 K CB 2.123 34.286 32.500 -0.562 0.000 1.181 214 K HN 0.533 nan 8.250 nan 0.000 0.425 215 F N 2.024 121.971 119.950 -0.004 0.000 2.421 215 F HA 0.358 4.886 4.527 0.000 0.000 0.337 215 F C 0.838 176.536 175.800 -0.170 0.000 1.105 215 F CA -0.352 57.632 58.000 -0.027 0.000 1.049 215 F CB 1.089 40.121 39.000 0.053 0.000 1.139 215 F HN 0.250 nan 8.300 nan 0.000 0.479 216 H N 3.328 122.357 119.070 -0.068 0.000 2.782 216 H HA 0.346 4.902 4.556 0.001 0.000 0.347 216 H C -1.534 173.519 175.328 -0.458 0.000 1.038 216 H CA -0.681 55.257 56.048 -0.184 0.000 1.255 216 H CB 2.034 31.704 29.762 -0.154 0.000 1.623 216 H HN 0.440 nan 8.280 nan 0.000 0.525 217 F N 2.268 122.011 119.950 -0.345 0.000 2.445 217 F HA 0.241 4.768 4.527 0.001 0.000 0.348 217 F C 0.468 176.341 175.800 0.122 0.000 1.125 217 F CA -0.467 57.472 58.000 -0.102 0.000 0.983 217 F CB 0.949 39.798 39.000 -0.252 0.000 1.198 217 F HN 0.456 nan 8.300 nan 0.000 0.436 218 H N 1.012 120.263 119.070 0.302 0.000 2.552 218 H HA 0.192 4.749 4.556 0.000 0.000 0.311 218 H C 0.355 175.847 175.328 0.273 0.000 1.071 218 H CA -0.771 55.432 56.048 0.258 0.000 1.307 218 H CB 1.551 31.413 29.762 0.166 0.000 1.416 218 H HN 0.488 nan 8.280 nan 0.000 0.464 219 T N 3.226 117.975 114.554 0.326 0.000 2.902 219 T HA -0.019 4.332 4.350 0.000 0.000 0.301 219 T C 1.262 175.877 174.700 -0.142 0.000 1.012 219 T CA -0.279 61.713 62.100 -0.181 0.000 1.151 219 T CB 0.357 69.152 68.868 -0.122 0.000 0.946 219 T HN 0.630 nan 8.240 nan 0.000 0.542 220 M N 3.445 122.879 119.600 -0.276 0.000 2.561 220 M HA 0.075 4.556 4.480 0.000 0.000 0.238 220 M C 1.502 177.716 176.300 -0.144 0.000 1.131 220 M CA 0.400 55.622 55.300 -0.130 0.000 1.046 220 M CB 0.135 32.685 32.600 -0.083 0.000 1.532 220 M HN 0.583 nan 8.290 nan 0.000 0.497 221 Q N 0.355 120.017 119.800 -0.230 0.000 2.356 221 Q HA 0.313 4.653 4.340 0.000 0.000 0.205 221 Q C 0.523 176.532 176.000 0.015 0.000 0.901 221 Q CA 0.307 56.010 55.803 -0.166 0.000 0.938 221 Q CB 0.727 29.219 28.738 -0.409 0.000 1.081 221 Q HN 0.493 nan 8.270 nan 0.000 0.517 222 G N -0.432 108.382 108.800 0.024 0.000 2.785 222 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 222 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 222 G C -0.828 174.174 174.900 0.170 0.000 1.155 222 G CA -0.738 44.422 45.100 0.100 0.000 0.760 222 G HN 0.024 nan 8.290 nan 0.000 0.624 223 V N 3.179 123.175 119.914 0.137 0.000 2.470 223 V HA 0.523 4.644 4.120 0.000 0.000 0.276 223 V C 0.705 176.885 176.094 0.142 0.000 1.040 223 V CA 0.376 62.776 62.300 0.166 0.000 1.008 223 V CB 0.987 32.889 31.823 0.132 0.000 0.990 223 V HN 0.744 nan 8.190 nan 0.000 0.477 224 K N 4.594 125.083 120.400 0.149 0.000 2.502 224 K HA 0.590 4.910 4.320 0.000 0.000 0.257 224 K C -1.098 175.547 176.600 0.076 0.000 0.938 224 K CA -0.881 55.425 56.287 0.031 0.000 0.819 224 K CB 2.690 35.072 32.500 -0.197 0.000 1.333 224 K HN 0.940 nan 8.250 nan 0.000 0.434 225 H N 0.990 120.041 119.070 -0.032 0.000 2.907 225 H HA 0.547 5.103 4.556 0.000 0.000 0.361 225 H C -1.203 174.109 175.328 -0.027 0.000 1.194 225 H CA -1.003 55.037 56.048 -0.014 0.000 1.152 225 H CB 1.133 30.888 29.762 -0.012 0.000 1.867 225 H HN 0.355 nan 8.280 nan 0.000 0.561 226 L N 1.634 122.884 121.223 0.046 0.000 2.325 226 L HA 0.312 4.653 4.340 0.000 0.000 0.278 226 L C 0.853 177.830 176.870 0.177 0.000 1.023 226 L CA -0.966 53.886 54.840 0.020 0.000 0.811 226 L CB 1.975 44.048 42.059 0.024 0.000 1.249 226 L HN 0.827 nan 8.230 nan 0.000 0.431 227 T N -2.305 112.331 114.554 0.137 0.000 2.828 227 T HA 0.113 4.463 4.350 0.000 0.000 0.290 227 T C 1.087 175.844 174.700 0.095 0.000 1.019 227 T CA -0.704 61.480 62.100 0.140 0.000 1.031 227 T CB 0.696 69.626 68.868 0.105 0.000 1.001 227 T HN 0.502 nan 8.240 nan 0.000 0.531 228 N N 1.365 120.121 118.700 0.093 0.000 2.060 228 N HA -0.168 4.572 4.740 0.000 0.000 0.195 228 N C 1.684 177.236 175.510 0.070 0.000 1.028 228 N CA 1.841 54.942 53.050 0.085 0.000 0.861 228 N CB -0.501 38.040 38.487 0.091 0.000 1.029 228 N HN 0.731 nan 8.380 nan 0.000 0.428 229 E N 0.945 121.184 120.200 0.065 0.000 2.077 229 E HA -0.105 4.245 4.350 0.000 0.000 0.193 229 E C 1.942 178.566 176.600 0.039 0.000 0.989 229 E CA 0.968 57.399 56.400 0.052 0.000 0.800 229 E CB -0.172 29.558 29.700 0.050 0.000 0.746 229 E HN 0.518 nan 8.360 nan 0.000 0.452 230 E N 0.290 120.511 120.200 0.035 0.000 2.072 230 E HA -0.113 4.238 4.350 0.000 0.000 0.191 230 E C 2.045 178.657 176.600 0.019 0.000 0.985 230 E CA 0.899 57.310 56.400 0.018 0.000 0.801 230 E CB -0.152 29.548 29.700 0.001 0.000 0.750 230 E HN 0.273 nan 8.360 nan 0.000 0.452 231 A N 1.491 124.330 122.820 0.031 0.000 1.902 231 A HA -0.136 4.184 4.320 0.000 0.000 0.217 231 A C 2.390 179.991 177.584 0.027 0.000 1.181 231 A CA 1.701 53.757 52.037 0.031 0.000 0.623 231 A CB -0.665 18.364 19.000 0.049 0.000 0.818 231 A HN 0.295 nan 8.150 nan 0.000 0.443 232 A N -0.537 122.301 122.820 0.031 0.000 1.933 232 A HA -0.123 4.197 4.320 0.000 0.000 0.218 232 A C 1.919 179.506 177.584 0.006 0.000 1.175 232 A CA 1.623 53.673 52.037 0.021 0.000 0.628 232 A CB -0.367 18.650 19.000 0.029 0.000 0.814 232 A HN 0.456 nan 8.150 nan 0.000 0.444 233 E N -0.025 120.183 120.200 0.013 0.000 2.106 233 E HA -0.127 4.223 4.350 0.000 0.000 0.192 233 E C 1.929 178.542 176.600 0.022 0.000 0.984 233 E CA 0.950 57.359 56.400 0.015 0.000 0.806 233 E CB -0.375 29.340 29.700 0.025 0.000 0.750 233 E HN 0.739 nan 8.360 nan 0.000 0.458 234 I N 0.705 121.287 120.570 0.020 0.000 2.202 234 I HA -0.251 3.920 4.170 0.000 0.000 0.242 234 I C 2.631 178.760 176.117 0.020 0.000 1.091 234 I CA 0.993 62.308 61.300 0.025 0.000 1.368 234 I CB -0.171 37.836 38.000 0.012 0.000 1.058 234 I HN -0.016 nan 8.210 nan 0.000 0.410 235 R N 1.246 121.748 120.500 0.003 0.000 2.105 235 R HA -0.205 4.135 4.340 0.000 0.000 0.239 235 R C 2.247 178.525 176.300 -0.037 0.000 1.135 235 R CA 1.643 57.739 56.100 -0.007 0.000 0.967 235 R CB -0.364 29.932 30.300 -0.006 0.000 0.861 235 R HN 0.479 nan 8.270 nan 0.000 0.442 236 K N -0.680 119.667 120.400 -0.088 0.000 2.362 236 K HA -0.151 4.169 4.320 0.000 0.000 0.200 236 K C 0.687 177.073 176.600 -0.358 0.000 1.046 236 K CA 1.708 57.860 56.287 -0.225 0.000 0.952 236 K CB -0.015 32.309 32.500 -0.292 0.000 0.753 236 K HN 0.410 nan 8.250 nan 0.000 0.466 237 H N -1.118 117.955 119.070 0.006 0.000 3.241 237 H HA 0.182 4.738 4.556 0.000 0.000 0.260 237 H C -0.776 174.553 175.328 0.002 0.000 1.084 237 H CA -0.291 55.760 56.048 0.004 0.000 1.203 237 H CB 1.045 30.809 29.762 0.003 0.000 1.524 237 H HN 0.150 nan 8.280 nan 0.000 0.521 238 D N 0.065 120.520 120.400 0.091 0.000 2.411 238 D HA 0.098 4.738 4.640 0.000 0.000 0.239 238 D C -2.318 173.999 176.300 0.027 0.000 1.307 238 D CA -1.827 52.206 54.000 0.055 0.000 0.930 238 D CB 1.313 42.142 40.800 0.050 0.000 1.395 238 D HN -0.049 nan 8.370 nan 0.000 0.536 239 P HA 0.116 nan 4.420 nan 0.000 0.242 239 P C -0.088 177.222 177.300 0.017 0.000 1.197 239 P CA 0.495 63.605 63.100 0.015 0.000 0.765 239 P CB 0.439 32.146 31.700 0.013 0.000 0.936 240 D N -1.077 119.331 120.400 0.013 0.000 2.593 240 D HA 0.036 4.676 4.640 0.000 0.000 0.241 240 D C 1.377 177.683 176.300 0.010 0.000 1.257 240 D CA 0.227 54.236 54.000 0.015 0.000 0.828 240 D CB 0.342 41.142 40.800 0.001 0.000 1.049 240 D HN 0.173 nan 8.370 nan 0.000 0.490 241 S N 0.472 116.167 115.700 -0.008 0.000 2.399 241 S HA -0.158 4.312 4.470 0.000 0.000 0.231 241 S C 1.588 176.151 174.600 -0.062 0.000 1.022 241 S CA 0.823 59.009 58.200 -0.023 0.000 0.983 241 S CB 0.042 63.225 63.200 -0.029 0.000 0.803 241 S HN 0.093 nan 8.310 nan 0.000 0.480 242 N N 1.278 119.888 118.700 -0.150 0.000 2.368 242 N HA 0.037 4.777 4.740 0.000 0.000 0.176 242 N C 1.833 177.311 175.510 -0.053 0.000 1.021 242 N CA 1.127 53.965 53.050 -0.353 0.000 0.888 242 N CB -0.537 37.298 38.487 -1.087 0.000 0.995 242 N HN 0.600 nan 8.380 nan 0.000 0.437 243 Q N 1.739 121.605 119.800 0.109 0.000 2.046 243 Q HA -0.017 4.323 4.340 0.000 0.000 0.200 243 Q C 2.070 178.197 176.000 0.212 0.000 0.975 243 Q CA 1.451 57.399 55.803 0.241 0.000 0.836 243 Q CB -0.144 28.695 28.738 0.168 0.000 0.896 243 Q HN 0.231 nan 8.270 nan 0.000 0.428 244 R N 0.203 120.775 120.500 0.121 0.000 2.073 244 R HA -0.170 4.170 4.340 0.000 0.000 0.234 244 R C 2.073 178.474 176.300 0.168 0.000 1.134 244 R CA 1.804 57.982 56.100 0.130 0.000 0.952 244 R CB -0.627 29.714 30.300 0.069 0.000 0.850 244 R HN 0.557 nan 8.270 nan 0.000 0.433 245 D N 0.284 120.750 120.400 0.110 0.000 2.106 245 D HA -0.218 4.422 4.640 0.000 0.000 0.191 245 D C 1.917 178.315 176.300 0.164 0.000 0.997 245 D CA 1.514 55.578 54.000 0.106 0.000 0.834 245 D CB 0.031 40.856 40.800 0.042 0.000 0.956 245 D HN 0.250 nan 8.370 nan 0.000 0.448 246 L N 0.003 121.361 121.223 0.224 0.000 2.027 246 L HA -0.052 4.288 4.340 0.000 0.000 0.206 246 L C 2.359 179.384 176.870 0.259 0.000 1.074 246 L CA 1.415 56.419 54.840 0.275 0.000 0.745 246 L CB -1.099 41.206 42.059 0.410 0.000 0.898 246 L HN 0.056 nan 8.230 nan 0.000 0.433 247 F N 0.546 120.605 119.950 0.182 0.000 2.126 247 F HA -0.244 4.283 4.527 0.001 0.000 0.299 247 F C 2.063 177.945 175.800 0.138 0.000 1.096 247 F CA 2.041 60.140 58.000 0.166 0.000 1.255 247 F CB -0.278 38.813 39.000 0.151 0.000 0.997 247 F HN 0.213 nan 8.300 nan 0.000 0.479 248 D N 0.408 120.976 120.400 0.280 0.000 2.117 248 D HA -0.126 4.514 4.640 0.000 0.000 0.198 248 D C 2.418 178.756 176.300 0.063 0.000 0.982 248 D CA 1.442 55.546 54.000 0.173 0.000 0.828 248 D CB -0.797 40.109 40.800 0.177 0.000 0.967 248 D HN 0.366 nan 8.370 nan 0.000 0.464 249 A N 0.784 123.651 122.820 0.077 0.000 1.883 249 A HA -0.165 4.155 4.320 0.000 0.000 0.217 249 A C 2.364 179.973 177.584 0.043 0.000 1.186 249 A CA 1.096 53.164 52.037 0.052 0.000 0.624 249 A CB -0.772 18.273 19.000 0.076 0.000 0.822 249 A HN 0.216 nan 8.150 nan 0.000 0.444 250 I N -0.534 120.072 120.570 0.060 0.000 2.353 250 I HA -0.205 3.966 4.170 0.000 0.000 0.248 250 I C 2.866 179.020 176.117 0.062 0.000 1.119 250 I CA 0.861 62.252 61.300 0.153 0.000 1.417 250 I CB -0.276 37.771 38.000 0.078 0.000 1.078 250 I HN 0.362 nan 8.210 nan 0.000 0.421 251 A N 1.520 124.264 122.820 -0.128 0.000 2.015 251 A HA -0.188 4.132 4.320 0.000 0.000 0.219 251 A C 2.285 179.845 177.584 -0.039 0.000 1.163 251 A CA 1.495 53.448 52.037 -0.139 0.000 0.646 251 A CB -0.519 18.352 19.000 -0.216 0.000 0.806 251 A HN 0.560 nan 8.150 nan 0.000 0.448 252 R N -1.617 118.858 120.500 -0.042 0.000 2.334 252 R HA 0.342 4.682 4.340 0.000 0.000 0.216 252 R C 1.018 177.231 176.300 -0.145 0.000 0.905 252 R CA 0.841 56.907 56.100 -0.058 0.000 1.064 252 R CB -0.350 29.930 30.300 -0.035 0.000 1.046 252 R HN 0.749 nan 8.270 nan 0.000 0.508 253 G N 1.426 110.083 108.800 -0.238 0.000 2.132 253 G HA2 -0.248 3.712 3.960 0.000 0.000 0.234 253 G HA3 -0.248 3.712 3.960 0.000 0.000 0.234 253 G C -0.505 173.905 174.900 -0.818 0.000 0.989 253 G CA 0.195 44.870 45.100 -0.708 0.000 0.676 253 G HN 0.458 nan 8.290 nan 0.000 0.522 254 D N 0.625 120.797 120.400 -0.379 0.000 2.741 254 D HA 0.336 4.977 4.640 0.000 0.000 0.233 254 D C 0.410 176.673 176.300 -0.061 0.000 1.160 254 D CA -0.493 53.383 54.000 -0.206 0.000 1.003 254 D CB -0.681 40.066 40.800 -0.089 0.000 1.064 254 D HN 0.468 nan 8.370 nan 0.000 0.503 255 Y N 2.558 122.849 120.300 -0.015 0.000 2.537 255 Y HA 0.185 4.736 4.550 0.000 0.000 0.339 255 Y C -1.344 174.541 175.900 -0.026 0.000 1.066 255 Y CA -2.243 55.856 58.100 -0.001 0.000 1.357 255 Y CB 0.419 38.885 38.460 0.009 0.000 1.175 255 Y HN 0.220 nan 8.280 nan 0.000 0.525 256 P HA 0.113 nan 4.420 nan 0.000 0.271 256 P C -1.100 176.144 177.300 -0.093 0.000 1.216 256 P CA -0.250 62.786 63.100 -0.107 0.000 0.776 256 P CB 1.316 32.951 31.700 -0.108 0.000 0.881 257 K N 2.156 122.368 120.400 -0.314 0.000 2.340 257 K HA 0.604 4.924 4.320 0.000 0.000 0.244 257 K C -0.746 175.692 176.600 -0.270 0.000 0.973 257 K CA -0.547 55.695 56.287 -0.075 0.000 0.828 257 K CB 2.287 34.806 32.500 0.032 0.000 1.226 257 K HN 0.514 nan 8.250 nan 0.000 0.437 258 W N 1.426 122.892 121.300 0.275 0.000 2.998 258 W HA 0.313 4.973 4.660 0.000 0.000 0.335 258 W C -0.573 176.143 176.519 0.329 0.000 1.110 258 W CA -0.746 56.817 57.345 0.364 0.000 1.230 258 W CB 2.112 31.926 29.460 0.589 0.000 1.405 258 W HN 0.410 nan 8.180 nan 0.000 0.493 259 K N 3.098 123.744 120.400 0.411 0.000 2.262 259 K HA 0.304 4.624 4.320 0.000 0.000 0.282 259 K C -0.508 176.161 176.600 0.116 0.000 1.066 259 K CA -0.641 55.792 56.287 0.242 0.000 0.901 259 K CB 0.898 33.486 32.500 0.147 0.000 1.089 259 K HN 0.363 nan 8.250 nan 0.000 0.476 260 L N 3.405 124.666 121.223 0.062 0.000 2.331 260 L HA 0.282 4.623 4.340 0.000 0.000 0.278 260 L C -1.008 175.776 176.870 -0.143 0.000 1.106 260 L CA 0.795 55.476 54.840 -0.265 0.000 0.824 260 L CB 1.214 43.160 42.059 -0.188 0.000 1.142 260 L HN 0.563 nan 8.230 nan 0.000 0.443 261 S N 5.417 120.984 115.700 -0.222 0.000 2.570 261 S HA 0.770 5.241 4.470 0.000 0.000 0.286 261 S C -0.672 173.865 174.600 -0.106 0.000 1.099 261 S CA -0.606 57.503 58.200 -0.153 0.000 0.913 261 S CB 1.675 64.757 63.200 -0.197 0.000 1.085 261 S HN 0.674 nan 8.310 nan 0.000 0.480 262 I N -0.472 120.033 120.570 -0.108 0.000 2.740 262 I HA 0.640 4.811 4.170 0.000 0.000 0.303 262 I C -0.945 175.123 176.117 -0.082 0.000 1.044 262 I CA -1.028 60.205 61.300 -0.113 0.000 1.064 262 I CB 1.677 39.526 38.000 -0.250 0.000 1.249 262 I HN 0.433 nan 8.210 nan 0.000 0.433 263 Q N 2.951 122.743 119.800 -0.014 0.000 2.235 263 Q HA 0.700 5.040 4.340 0.000 0.000 0.256 263 Q C -1.227 174.846 176.000 0.122 0.000 0.951 263 Q CA -0.988 54.885 55.803 0.118 0.000 0.890 263 Q CB 2.975 31.916 28.738 0.339 0.000 1.279 263 Q HN 0.560 nan 8.270 nan 0.000 0.444 264 V N 2.917 122.882 119.914 0.084 0.000 2.483 264 V HA 0.423 4.544 4.120 0.000 0.000 0.297 264 V C -0.675 175.382 176.094 -0.062 0.000 1.027 264 V CA -0.615 61.647 62.300 -0.064 0.000 0.855 264 V CB 1.650 33.122 31.823 -0.585 0.000 0.995 264 V HN 0.779 nan 8.190 nan 0.000 0.424 265 M N 7.565 127.047 119.600 -0.196 0.000 2.181 265 M HA 0.563 5.043 4.480 0.000 0.000 0.323 265 M C -2.800 173.464 176.300 -0.060 0.000 1.004 265 M CA -1.898 53.093 55.300 -0.516 0.000 0.941 265 M CB 2.560 34.328 32.600 -1.387 0.000 1.579 265 M HN 0.341 nan 8.290 nan 0.000 0.427 266 P HA 0.053 nan 4.420 nan 0.000 0.269 266 P C 0.061 177.336 177.300 -0.042 0.000 1.215 266 P CA 0.016 63.131 63.100 0.025 0.000 0.780 266 P CB 0.524 32.267 31.700 0.071 0.000 0.898 267 E N 2.030 122.101 120.200 -0.215 0.000 2.086 267 E HA -0.282 4.069 4.350 0.000 0.000 0.200 267 E C 1.633 178.303 176.600 0.118 0.000 1.012 267 E CA 1.551 57.921 56.400 -0.050 0.000 0.812 267 E CB -0.093 29.513 29.700 -0.156 0.000 0.743 267 E HN 0.629 nan 8.360 nan 0.000 0.453 268 E N 0.777 120.956 120.200 -0.036 0.000 2.331 268 E HA -0.227 4.123 4.350 0.000 0.000 0.199 268 E C 0.881 177.505 176.600 0.040 0.000 1.008 268 E CA 1.307 57.681 56.400 -0.044 0.000 0.843 268 E CB -0.164 29.485 29.700 -0.084 0.000 0.761 268 E HN 0.203 nan 8.360 nan 0.000 0.507 269 D N 1.036 121.475 120.400 0.065 0.000 2.289 269 D HA 0.111 4.751 4.640 0.000 0.000 0.207 269 D C 1.823 178.154 176.300 0.051 0.000 0.966 269 D CA 1.334 55.362 54.000 0.046 0.000 0.868 269 D CB -0.012 40.789 40.800 0.001 0.000 0.943 269 D HN 0.345 nan 8.370 nan 0.000 0.514 270 A N 0.457 123.347 122.820 0.115 0.000 2.015 270 A HA -0.166 4.154 4.320 0.000 0.000 0.219 270 A C 2.021 179.667 177.584 0.104 0.000 1.163 270 A CA 1.132 53.214 52.037 0.074 0.000 0.646 270 A CB -0.314 18.829 19.000 0.239 0.000 0.806 270 A HN 0.077 nan 8.150 nan 0.000 0.448 271 K N -0.385 120.093 120.400 0.130 0.000 2.057 271 K HA -0.094 4.226 4.320 0.000 0.000 0.207 271 K C 1.281 177.903 176.600 0.036 0.000 1.049 271 K CA 1.617 57.956 56.287 0.086 0.000 0.931 271 K CB -0.056 32.497 32.500 0.089 0.000 0.714 271 K HN 0.396 nan 8.250 nan 0.000 0.440 272 K N -1.037 119.391 120.400 0.047 0.000 2.402 272 K HA 0.038 4.358 4.320 0.000 0.000 0.204 272 K C -0.434 176.196 176.600 0.050 0.000 1.056 272 K CA -0.400 55.902 56.287 0.024 0.000 1.069 272 K CB 0.471 32.983 32.500 0.020 0.000 0.888 272 K HN 0.005 nan 8.250 nan 0.000 0.546 273 Y N 3.489 123.741 120.300 -0.079 0.000 2.702 273 Y HA -0.148 4.402 4.550 0.000 0.000 0.336 273 Y C 1.553 177.367 175.900 -0.143 0.000 1.235 273 Y CA -0.133 57.909 58.100 -0.096 0.000 1.492 273 Y CB 0.586 38.976 38.460 -0.116 0.000 1.308 273 Y HN 0.070 nan 8.280 nan 0.000 0.589 274 R N 3.586 123.645 120.500 -0.736 0.000 2.237 274 R HA 0.015 4.355 4.340 0.000 0.000 0.219 274 R C -0.712 174.995 176.300 -0.988 0.000 1.080 274 R CA 0.846 56.450 56.100 -0.827 0.000 0.995 274 R CB -0.251 29.505 30.300 -0.906 0.000 0.875 274 R HN 0.413 nan 8.270 nan 0.000 0.462 275 F N 0.921 120.387 119.950 -0.807 0.000 2.480 275 F HA 0.245 4.772 4.527 0.000 0.000 0.329 275 F C 0.383 176.145 175.800 -0.064 0.000 1.091 275 F CA -1.626 56.162 58.000 -0.353 0.000 0.972 275 F CB 1.157 39.960 39.000 -0.328 0.000 1.150 275 F HN 0.013 nan 8.300 nan 0.000 0.467 276 H N 5.022 124.185 119.070 0.155 0.000 3.257 276 H HA 0.005 4.561 4.556 0.000 0.000 0.256 276 H C -1.923 173.479 175.328 0.124 0.000 0.885 276 H CA -1.517 54.612 56.048 0.134 0.000 1.406 276 H CB 0.869 30.741 29.762 0.183 0.000 1.506 276 H HN 0.294 nan 8.280 nan 0.000 0.527 277 P HA -0.055 nan 4.420 nan 0.000 0.226 277 P C 0.107 177.254 177.300 -0.255 0.000 1.153 277 P CA 1.018 64.035 63.100 -0.138 0.000 0.777 277 P CB 0.122 31.332 31.700 -0.817 0.000 0.794 278 F N -1.841 118.336 119.950 0.379 0.000 2.735 278 F HA 0.253 4.781 4.527 0.000 0.000 0.308 278 F C 0.457 176.273 175.800 0.025 0.000 1.112 278 F CA -0.910 57.173 58.000 0.138 0.000 1.235 278 F CB 0.029 39.073 39.000 0.074 0.000 1.027 278 F HN -0.213 nan 8.300 nan 0.000 0.528 279 D N 0.913 121.342 120.400 0.049 0.000 2.317 279 D HA 0.101 4.741 4.640 0.000 0.000 0.234 279 D C 0.792 177.069 176.300 -0.039 0.000 1.112 279 D CA 0.146 54.090 54.000 -0.094 0.000 0.840 279 D CB 2.007 42.650 40.800 -0.262 0.000 1.078 279 D HN 0.039 nan 8.370 nan 0.000 0.486 280 V N 3.797 123.693 119.914 -0.030 0.000 3.510 280 V HA -0.095 4.025 4.120 0.000 0.000 0.270 280 V C 1.895 177.887 176.094 -0.169 0.000 1.201 280 V CA 2.050 64.290 62.300 -0.101 0.000 1.166 280 V CB -0.605 31.183 31.823 -0.058 0.000 0.825 280 V HN 0.803 nan 8.190 nan 0.000 0.484 281 T N -2.564 111.905 114.554 -0.141 0.000 3.148 281 T HA 0.152 4.502 4.350 0.000 0.000 0.253 281 T C 0.602 175.245 174.700 -0.094 0.000 1.134 281 T CA 0.143 62.150 62.100 -0.155 0.000 1.051 281 T CB -0.092 68.703 68.868 -0.123 0.000 0.959 281 T HN 0.469 nan 8.240 nan 0.000 0.525 282 K N 0.818 121.158 120.400 -0.101 0.000 2.400 282 K HA 0.731 5.051 4.320 0.000 0.000 0.246 282 K C -0.428 176.108 176.600 -0.106 0.000 0.995 282 K CA -1.223 55.037 56.287 -0.044 0.000 0.840 282 K CB 2.430 34.925 32.500 -0.009 0.000 1.293 282 K HN 0.290 nan 8.250 nan 0.000 0.445 283 I N -3.082 117.483 120.570 -0.007 0.000 3.100 283 I HA 0.578 4.748 4.170 0.000 0.000 0.312 283 I C -1.104 175.222 176.117 0.349 0.000 1.063 283 I CA -0.954 60.370 61.300 0.040 0.000 1.031 283 I CB 1.202 39.243 38.000 0.069 0.000 1.243 283 I HN 0.403 nan 8.210 nan 0.000 0.483 284 W N 1.867 123.321 121.300 0.256 0.000 2.349 284 W HA 0.395 5.055 4.660 0.000 0.000 0.309 284 W C -0.625 176.237 176.519 0.572 0.000 1.083 284 W CA -0.983 56.630 57.345 0.446 0.000 1.224 284 W CB -0.017 29.588 29.460 0.241 0.000 1.256 284 W HN 0.326 nan 8.180 nan 0.000 0.461 285 Y N 1.875 122.568 120.300 0.655 0.000 2.712 285 Y HA -0.088 4.462 4.550 0.000 0.000 0.333 285 Y C 2.184 178.313 175.900 0.382 0.000 1.225 285 Y CA 0.393 58.762 58.100 0.449 0.000 1.499 285 Y CB 0.100 38.831 38.460 0.452 0.000 1.288 285 Y HN 0.453 nan 8.280 nan 0.000 0.575 286 T N -1.352 113.421 114.554 0.365 0.000 2.995 286 T HA -0.163 4.187 4.350 0.000 0.000 0.269 286 T C 1.222 176.035 174.700 0.189 0.000 1.091 286 T CA 1.180 63.432 62.100 0.253 0.000 1.128 286 T CB -0.144 68.817 68.868 0.155 0.000 0.891 286 T HN 0.688 nan 8.240 nan 0.000 0.492 287 Q N 1.471 121.390 119.800 0.198 0.000 2.181 287 Q HA -0.109 4.231 4.340 0.000 0.000 0.205 287 Q C 1.659 177.707 176.000 0.079 0.000 0.980 287 Q CA 1.696 57.584 55.803 0.141 0.000 0.862 287 Q CB -0.308 28.530 28.738 0.168 0.000 0.905 287 Q HN 0.511 nan 8.270 nan 0.000 0.429 288 D N -0.590 119.874 120.400 0.107 0.000 2.201 288 D HA -0.025 4.615 4.640 0.000 0.000 0.209 288 D C -0.201 175.706 176.300 -0.656 0.000 0.961 288 D CA 0.945 54.809 54.000 -0.227 0.000 0.861 288 D CB 0.326 41.080 40.800 -0.077 0.000 0.997 288 D HN 0.239 nan 8.370 nan 0.000 0.486 289 Y N 0.437 120.804 120.300 0.111 0.000 2.594 289 Y HA 0.331 4.881 4.550 0.000 0.000 0.338 289 Y C -2.364 173.601 175.900 0.109 0.000 1.019 289 Y CA -2.390 55.761 58.100 0.085 0.000 1.306 289 Y CB 1.766 40.299 38.460 0.122 0.000 1.094 289 Y HN -0.178 nan 8.280 nan 0.000 0.534 290 P HA 0.147 nan 4.420 nan 0.000 0.274 290 P C -0.295 177.040 177.300 0.059 0.000 1.237 290 P CA -0.381 62.772 63.100 0.089 0.000 0.793 290 P CB 1.036 32.767 31.700 0.052 0.000 0.977 291 L N 1.572 122.797 121.223 0.002 0.000 2.456 291 L HA 0.247 4.587 4.340 0.000 0.000 0.272 291 L C 0.618 177.470 176.870 -0.030 0.000 1.189 291 L CA 0.386 55.190 54.840 -0.061 0.000 0.846 291 L CB -0.450 41.538 42.059 -0.117 0.000 1.111 291 L HN 0.229 nan 8.230 nan 0.000 0.475 292 M N 2.241 121.812 119.600 -0.047 0.000 2.259 292 M HA 0.397 4.878 4.480 0.000 0.000 0.304 292 M C -0.434 175.838 176.300 -0.047 0.000 1.019 292 M CA -0.513 54.769 55.300 -0.030 0.000 0.922 292 M CB 1.939 34.530 32.600 -0.015 0.000 1.600 292 M HN 0.460 nan 8.290 nan 0.000 0.433 293 E N 1.764 121.948 120.200 -0.027 0.000 2.413 293 E HA 0.117 4.467 4.350 0.000 0.000 0.263 293 E C -0.423 176.164 176.600 -0.021 0.000 1.015 293 E CA -0.079 56.308 56.400 -0.022 0.000 0.916 293 E CB 1.013 30.715 29.700 0.003 0.000 0.947 293 E HN 0.685 nan 8.360 nan 0.000 0.440 294 V N 2.806 122.719 119.914 -0.002 0.000 3.090 294 V HA 0.379 4.500 4.120 0.000 0.000 0.237 294 V C 0.758 176.935 176.094 0.137 0.000 1.209 294 V CA 0.693 63.013 62.300 0.033 0.000 1.209 294 V CB 0.738 32.541 31.823 -0.034 0.000 0.971 294 V HN 0.838 nan 8.190 nan 0.000 0.477 295 G N -0.505 108.399 108.800 0.174 0.000 2.340 295 G HA2 0.569 4.529 3.960 0.000 0.000 0.299 295 G HA3 0.569 4.529 3.960 0.000 0.000 0.299 295 G C -2.153 172.826 174.900 0.131 0.000 1.291 295 G CA -0.546 44.586 45.100 0.054 0.000 0.841 295 G HN 0.017 nan 8.290 nan 0.000 0.500 296 I N -0.056 120.497 120.570 -0.027 0.000 2.582 296 I HA 0.583 4.753 4.170 0.000 0.000 0.292 296 I C -0.688 175.587 176.117 0.264 0.000 1.066 296 I CA -1.197 60.208 61.300 0.176 0.000 1.053 296 I CB 2.302 40.359 38.000 0.096 0.000 1.241 296 I HN 0.418 nan 8.210 nan 0.000 0.421 297 V N 5.803 126.022 119.914 0.510 0.000 2.581 297 V HA 0.515 4.635 4.120 0.000 0.000 0.303 297 V C -0.799 175.507 176.094 0.354 0.000 1.041 297 V CA -0.114 62.481 62.300 0.492 0.000 0.907 297 V CB 1.989 34.191 31.823 0.632 0.000 0.994 297 V HN 0.861 nan 8.190 nan 0.000 0.442 298 E N 5.352 125.664 120.200 0.186 0.000 2.199 298 E HA 0.480 4.830 4.350 0.000 0.000 0.265 298 E C -1.531 175.071 176.600 0.003 0.000 0.882 298 E CA -0.716 55.766 56.400 0.135 0.000 0.759 298 E CB 1.765 31.517 29.700 0.087 0.000 1.148 298 E HN 0.738 nan 8.360 nan 0.000 0.412 299 L N 4.580 125.830 121.223 0.046 0.000 2.276 299 L HA 0.352 4.693 4.340 0.000 0.000 0.286 299 L C 0.274 177.071 176.870 -0.121 0.000 1.061 299 L CA -0.341 54.454 54.840 -0.075 0.000 0.807 299 L CB 0.596 42.668 42.059 0.021 0.000 1.177 299 L HN 0.622 nan 8.230 nan 0.000 0.429 300 N N 0.760 119.296 118.700 -0.274 0.000 2.039 300 N HA 0.123 4.863 4.740 0.000 0.000 0.228 300 N C -0.673 174.575 175.510 -0.438 0.000 1.369 300 N CA -0.501 52.095 53.050 -0.756 0.000 0.806 300 N CB 0.584 38.423 38.487 -1.079 0.000 1.190 300 N HN 0.387 nan 8.380 nan 0.000 0.506 301 K N 0.358 120.684 120.400 -0.123 0.000 2.581 301 K HA 0.358 4.679 4.320 0.000 0.000 0.249 301 K C -1.350 175.339 176.600 0.148 0.000 0.966 301 K CA -0.653 55.640 56.287 0.010 0.000 0.811 301 K CB 1.428 33.943 32.500 0.025 0.000 1.223 301 K HN -0.009 nan 8.250 nan 0.000 0.438 302 N N 2.849 121.608 118.700 0.099 0.000 2.529 302 N HA 0.254 4.994 4.740 0.000 0.000 0.278 302 N C -2.515 173.192 175.510 0.327 0.000 1.146 302 N CA -1.564 51.596 53.050 0.183 0.000 0.980 302 N CB 0.580 39.063 38.487 -0.006 0.000 1.124 302 N HN 0.240 nan 8.380 nan 0.000 0.458 303 P HA 0.089 nan 4.420 nan 0.000 0.269 303 P C 0.664 178.155 177.300 0.318 0.000 1.209 303 P CA -0.141 63.215 63.100 0.427 0.000 0.776 303 P CB 0.940 32.860 31.700 0.367 0.000 0.876 304 E N 0.934 121.267 120.200 0.221 0.000 2.107 304 E HA -0.077 4.274 4.350 0.000 0.000 0.191 304 E C 0.461 177.167 176.600 0.177 0.000 0.982 304 E CA 1.293 57.797 56.400 0.174 0.000 0.809 304 E CB -0.020 29.739 29.700 0.099 0.000 0.756 304 E HN 0.446 nan 8.360 nan 0.000 0.459 305 N N -0.735 118.068 118.700 0.172 0.000 2.430 305 N HA -0.008 4.732 4.740 0.000 0.000 0.290 305 N C -0.146 175.484 175.510 0.201 0.000 1.063 305 N CA -0.161 52.999 53.050 0.183 0.000 0.883 305 N CB 1.184 39.757 38.487 0.143 0.000 1.465 305 N HN -0.127 nan 8.380 nan 0.000 0.493 306 Y N 4.676 125.061 120.300 0.142 0.000 2.114 306 Y HA -0.180 4.370 4.550 0.000 0.000 0.284 306 Y C 1.803 177.781 175.900 0.131 0.000 1.143 306 Y CA 1.755 59.938 58.100 0.138 0.000 1.135 306 Y CB -0.217 38.318 38.460 0.125 0.000 0.980 306 Y HN 0.653 nan 8.280 nan 0.000 0.499 307 F N 0.631 120.681 119.950 0.167 0.000 2.102 307 F HA -0.174 4.353 4.527 0.000 0.000 0.298 307 F C 2.302 178.052 175.800 -0.084 0.000 1.105 307 F CA 1.876 59.906 58.000 0.050 0.000 1.239 307 F CB -0.826 38.231 39.000 0.095 0.000 0.991 307 F HN 0.079 nan 8.300 nan 0.000 0.474 308 A N -0.502 122.419 122.820 0.170 0.000 1.969 308 A HA -0.124 4.196 4.320 0.000 0.000 0.218 308 A C 2.054 179.528 177.584 -0.184 0.000 1.169 308 A CA 1.878 53.936 52.037 0.034 0.000 0.635 308 A CB -0.574 18.495 19.000 0.115 0.000 0.810 308 A HN 0.600 nan 8.150 nan 0.000 0.445 309 E N -1.419 118.656 120.200 -0.208 0.000 2.330 309 E HA 0.087 4.438 4.350 0.000 0.000 0.200 309 E C 1.639 177.946 176.600 -0.489 0.000 0.922 309 E CA 0.611 56.823 56.400 -0.313 0.000 0.935 309 E CB 0.380 30.004 29.700 -0.125 0.000 0.917 309 E HN 0.370 nan 8.360 nan 0.000 0.491 310 V N 0.702 120.337 119.914 -0.465 0.000 2.599 310 V HA -0.075 4.046 4.120 0.000 0.000 0.237 310 V C 2.111 177.908 176.094 -0.495 0.000 1.081 310 V CA 1.174 63.197 62.300 -0.461 0.000 1.107 310 V CB -0.032 31.323 31.823 -0.781 0.000 0.808 310 V HN 0.056 nan 8.190 nan 0.000 0.486 311 E N 0.846 120.653 120.200 -0.653 0.000 2.110 311 E HA -0.227 4.124 4.350 0.000 0.000 0.193 311 E C 2.106 178.401 176.600 -0.508 0.000 0.988 311 E CA 1.621 57.731 56.400 -0.482 0.000 0.804 311 E CB -0.173 29.222 29.700 -0.508 0.000 0.745 311 E HN 0.622 nan 8.360 nan 0.000 0.458 312 Q N -0.370 119.062 119.800 -0.612 0.000 2.403 312 Q HA 0.270 4.610 4.340 0.000 0.000 0.203 312 Q C -0.010 175.747 176.000 -0.405 0.000 0.932 312 Q CA 0.194 55.699 55.803 -0.497 0.000 0.945 312 Q CB 0.458 28.915 28.738 -0.469 0.000 1.045 312 Q HN 0.227 nan 8.270 nan 0.000 0.511 313 A N 1.167 123.737 122.820 -0.418 0.000 2.540 313 A HA 0.407 4.727 4.320 0.000 0.000 0.239 313 A C -0.113 177.203 177.584 -0.446 0.000 1.061 313 A CA 0.392 52.140 52.037 -0.482 0.000 0.758 313 A CB 0.153 18.923 19.000 -0.384 0.000 0.991 313 A HN 0.282 nan 8.150 nan 0.000 0.502 314 A N 2.066 124.508 122.820 -0.630 0.000 2.356 314 A HA 0.792 5.112 4.320 0.000 0.000 0.310 314 A C -0.994 176.198 177.584 -0.652 0.000 1.075 314 A CA -0.436 51.192 52.037 -0.683 0.000 0.746 314 A CB 0.731 19.123 19.000 -1.013 0.000 1.221 314 A HN 0.729 nan 8.150 nan 0.000 0.443 315 F N 0.513 120.372 119.950 -0.152 0.000 2.540 315 F HA 0.713 5.240 4.527 0.000 0.000 0.317 315 F C 0.497 176.385 175.800 0.146 0.000 1.104 315 F CA -0.418 57.551 58.000 -0.052 0.000 0.913 315 F CB 2.805 41.698 39.000 -0.180 0.000 1.170 315 F HN 0.480 nan 8.300 nan 0.000 0.450 316 T N 2.848 117.537 114.554 0.224 0.000 2.881 316 T HA 0.409 4.760 4.350 0.000 0.000 0.290 316 T C -2.316 172.313 174.700 -0.118 0.000 1.000 316 T CA -2.261 59.841 62.100 0.004 0.000 0.978 316 T CB 1.853 70.815 68.868 0.157 0.000 0.997 316 T HN 0.228 nan 8.240 nan 0.000 0.443 317 P HA 0.026 nan 4.420 nan 0.000 0.221 317 P C 1.264 178.639 177.300 0.125 0.000 1.145 317 P CA 0.817 63.862 63.100 -0.091 0.000 0.795 317 P CB 0.037 31.626 31.700 -0.185 0.000 0.775 318 A N -0.718 122.131 122.820 0.048 0.000 2.070 318 A HA -0.141 4.179 4.320 0.000 0.000 0.220 318 A C 1.258 179.035 177.584 0.322 0.000 1.159 318 A CA 1.108 53.252 52.037 0.178 0.000 0.656 318 A CB -1.160 17.887 19.000 0.079 0.000 0.800 318 A HN 0.143 nan 8.150 nan 0.000 0.453 319 N N 0.872 119.706 118.700 0.224 0.000 2.895 319 N HA 0.282 5.022 4.740 0.000 0.000 0.277 319 N C -0.055 175.622 175.510 0.278 0.000 1.185 319 N CA 0.294 53.465 53.050 0.201 0.000 1.106 319 N CB 0.342 38.904 38.487 0.126 0.000 1.422 319 N HN 0.385 nan 8.380 nan 0.000 0.521 320 V N -1.025 119.032 119.914 0.238 0.000 3.234 320 V HA 0.747 4.867 4.120 0.000 0.000 0.317 320 V C 0.585 176.670 176.094 -0.015 0.000 1.081 320 V CA -0.873 61.494 62.300 0.112 0.000 1.037 320 V CB 1.457 33.260 31.823 -0.032 0.000 1.148 320 V HN 0.101 nan 8.190 nan 0.000 0.453 321 V N -3.464 116.339 119.914 -0.185 0.000 3.001 321 V HA 0.731 4.851 4.120 0.000 0.000 0.314 321 V C -2.858 173.133 176.094 -0.171 0.000 1.099 321 V CA -2.871 59.336 62.300 -0.155 0.000 0.989 321 V CB 1.157 32.870 31.823 -0.184 0.000 1.040 321 V HN 0.809 nan 8.190 nan 0.000 0.434 322 P HA 0.273 nan 4.420 nan 0.000 0.261 322 P C 0.979 178.217 177.300 -0.104 0.000 1.173 322 P CA 2.080 65.128 63.100 -0.086 0.000 0.760 322 P CB 0.452 32.123 31.700 -0.048 0.000 0.783 323 G N 2.412 111.162 108.800 -0.083 0.000 2.213 323 G HA2 -0.200 3.760 3.960 0.000 0.000 0.236 323 G HA3 -0.200 3.760 3.960 0.000 0.000 0.236 323 G C 0.005 174.865 174.900 -0.067 0.000 0.991 323 G CA -0.291 44.777 45.100 -0.053 0.000 0.629 323 G HN 0.502 nan 8.290 nan 0.000 0.517 324 I N 0.624 121.105 120.570 -0.148 0.000 2.545 324 I HA 0.697 4.868 4.170 0.000 0.000 0.292 324 I C 0.576 176.609 176.117 -0.139 0.000 1.040 324 I CA -0.458 60.759 61.300 -0.139 0.000 1.068 324 I CB 2.095 39.865 38.000 -0.383 0.000 1.251 324 I HN 0.272 nan 8.210 nan 0.000 0.424 325 G N 3.685 112.462 108.800 -0.039 0.000 2.788 325 G HA2 0.605 4.565 3.960 0.000 0.000 0.293 325 G HA3 0.605 4.565 3.960 0.000 0.000 0.293 325 G C -1.471 173.465 174.900 0.060 0.000 1.392 325 G CA -0.510 44.475 45.100 -0.192 0.000 0.810 325 G HN 0.452 nan 8.290 nan 0.000 0.508 326 Y N -0.163 120.282 120.300 0.241 0.000 2.486 326 Y HA 0.633 5.183 4.550 0.001 0.000 0.356 326 Y C 1.210 177.231 175.900 0.202 0.000 1.330 326 Y CA 0.023 58.261 58.100 0.230 0.000 1.557 326 Y CB 1.375 39.903 38.460 0.113 0.000 1.647 326 Y HN 0.685 nan 8.280 nan 0.000 0.585 327 S N -0.411 115.429 115.700 0.233 0.000 2.607 327 S HA 0.376 4.846 4.470 0.000 0.000 0.273 327 S C -2.843 171.661 174.600 -0.159 0.000 1.148 327 S CA -1.451 56.765 58.200 0.028 0.000 0.833 327 S CB 1.848 65.079 63.200 0.050 0.000 1.130 327 S HN 0.381 nan 8.310 nan 0.000 0.470 328 P HA 0.165 nan 4.420 nan 0.000 0.249 328 P C -0.583 176.598 177.300 -0.199 0.000 1.593 328 P CA 0.022 62.948 63.100 -0.290 0.000 0.896 328 P CB -0.643 30.859 31.700 -0.330 0.000 1.581 329 D N 1.027 121.362 120.400 -0.108 0.000 2.382 329 D HA 0.005 4.645 4.640 0.000 0.000 0.259 329 D C 1.247 177.514 176.300 -0.055 0.000 1.224 329 D CA 0.003 54.009 54.000 0.010 0.000 0.894 329 D CB 0.791 41.584 40.800 -0.012 0.000 1.127 329 D HN 0.010 nan 8.370 nan 0.000 0.487 330 R N 3.213 123.739 120.500 0.042 0.000 2.127 330 R HA -0.129 4.211 4.340 0.000 0.000 0.238 330 R C 1.978 178.275 176.300 -0.004 0.000 1.134 330 R CA 1.048 57.176 56.100 0.047 0.000 0.975 330 R CB 0.023 30.419 30.300 0.160 0.000 0.865 330 R HN 0.574 nan 8.270 nan 0.000 0.447 331 M N 0.076 119.668 119.600 -0.013 0.000 2.123 331 M HA -0.124 4.356 4.480 0.000 0.000 0.263 331 M C 2.311 178.440 176.300 -0.285 0.000 1.069 331 M CA 1.076 56.344 55.300 -0.052 0.000 1.133 331 M CB -0.800 31.869 32.600 0.115 0.000 1.356 331 M HN 0.140 nan 8.290 nan 0.000 0.415 332 L N 1.265 122.086 121.223 -0.671 0.000 2.021 332 L HA -0.249 4.091 4.340 0.000 0.000 0.215 332 L C 2.498 179.138 176.870 -0.384 0.000 1.074 332 L CA 1.986 56.344 54.840 -0.803 0.000 0.760 332 L CB -0.876 40.616 42.059 -0.946 0.000 0.889 332 L HN 0.339 nan 8.230 nan 0.000 0.433 333 Q N -0.611 119.034 119.800 -0.258 0.000 2.084 333 Q HA -0.116 4.225 4.340 0.000 0.000 0.202 333 Q C 2.097 178.036 176.000 -0.102 0.000 0.978 333 Q CA 1.605 57.304 55.803 -0.173 0.000 0.844 333 Q CB -0.615 28.065 28.738 -0.097 0.000 0.898 333 Q HN 0.707 nan 8.270 nan 0.000 0.426 334 G N 0.691 109.455 108.800 -0.060 0.000 2.421 334 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 334 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 334 G C 1.485 176.407 174.900 0.037 0.000 1.143 334 G CA 0.135 45.249 45.100 0.025 0.000 0.784 334 G HN 0.254 nan 8.290 nan 0.000 0.541 335 R N -0.039 120.435 120.500 -0.043 0.000 2.152 335 R HA 0.087 4.427 4.340 0.000 0.000 0.232 335 R C 2.439 178.746 176.300 0.013 0.000 1.117 335 R CA 0.552 56.674 56.100 0.037 0.000 0.981 335 R CB -0.414 29.864 30.300 -0.038 0.000 0.870 335 R HN 0.329 nan 8.270 nan 0.000 0.451 336 L N -0.275 120.893 121.223 -0.092 0.000 2.079 336 L HA -0.218 4.122 4.340 0.000 0.000 0.210 336 L C 2.283 179.167 176.870 0.024 0.000 1.081 336 L CA 1.275 56.045 54.840 -0.116 0.000 0.752 336 L CB -0.453 41.453 42.059 -0.255 0.000 0.896 336 L HN 0.184 nan 8.230 nan 0.000 0.433 337 F N 0.056 119.971 119.950 -0.058 0.000 2.179 337 F HA -0.113 4.414 4.527 0.000 0.000 0.292 337 F C 2.777 178.561 175.800 -0.027 0.000 1.089 337 F CA 1.435 59.415 58.000 -0.032 0.000 1.295 337 F CB -0.417 38.563 39.000 -0.034 0.000 1.041 337 F HN -0.073 nan 8.300 nan 0.000 0.487 338 S N -0.913 114.547 115.700 -0.399 0.000 2.406 338 S HA -0.162 4.309 4.470 0.000 0.000 0.228 338 S C 2.035 176.310 174.600 -0.542 0.000 1.020 338 S CA 1.149 58.980 58.200 -0.616 0.000 0.965 338 S CB -0.723 62.281 63.200 -0.327 0.000 0.798 338 S HN 0.528 nan 8.310 nan 0.000 0.488 339 Y N 1.264 121.270 120.300 -0.490 0.000 2.184 339 Y HA 0.118 4.668 4.550 0.001 0.000 0.290 339 Y C 2.914 178.192 175.900 -1.035 0.000 1.129 339 Y CA 0.820 58.524 58.100 -0.660 0.000 1.144 339 Y CB -0.939 37.250 38.460 -0.452 0.000 0.995 339 Y HN 0.400 nan 8.280 nan 0.000 0.513 340 G N -0.304 108.249 108.800 -0.412 0.000 2.440 340 G HA2 -0.355 3.605 3.960 0.000 0.000 0.218 340 G HA3 -0.355 3.605 3.960 0.000 0.000 0.218 340 G C 1.164 175.925 174.900 -0.231 0.000 1.154 340 G CA 1.493 46.478 45.100 -0.192 0.000 0.767 340 G HN 0.389 nan 8.290 nan 0.000 0.552 341 D N -0.378 119.789 120.400 -0.388 0.000 2.087 341 D HA -0.136 4.505 4.640 0.000 0.000 0.192 341 D C 2.510 178.667 176.300 -0.238 0.000 0.993 341 D CA 1.886 55.661 54.000 -0.375 0.000 0.828 341 D CB -0.513 39.773 40.800 -0.857 0.000 0.968 341 D HN 0.185 nan 8.370 nan 0.000 0.448 342 T N -1.681 112.680 114.554 -0.321 0.000 2.821 342 T HA -0.132 4.219 4.350 0.000 0.000 0.267 342 T C 1.564 176.215 174.700 -0.082 0.000 1.046 342 T CA 1.539 63.543 62.100 -0.160 0.000 1.139 342 T CB -0.445 68.299 68.868 -0.208 0.000 0.871 342 T HN 0.350 nan 8.240 nan 0.000 0.454 343 H N 0.418 119.331 119.070 -0.263 0.000 2.319 343 H HA -0.073 4.484 4.556 0.000 0.000 0.297 343 H C 2.720 177.788 175.328 -0.433 0.000 1.097 343 H CA 1.459 57.185 56.048 -0.537 0.000 1.285 343 H CB 0.019 29.156 29.762 -1.042 0.000 1.368 343 H HN 0.286 nan 8.280 nan 0.000 0.495 344 R N -0.088 120.386 120.500 -0.044 0.000 2.096 344 R HA -0.182 4.158 4.340 0.000 0.000 0.235 344 R C 2.201 178.535 176.300 0.055 0.000 1.127 344 R CA 1.602 57.755 56.100 0.088 0.000 0.968 344 R CB -0.433 29.961 30.300 0.158 0.000 0.861 344 R HN 0.397 nan 8.270 nan 0.000 0.440 345 Y N 1.488 121.754 120.300 -0.056 0.000 2.133 345 Y HA -0.176 4.374 4.550 0.000 0.000 0.287 345 Y C 2.483 178.339 175.900 -0.074 0.000 1.134 345 Y CA 1.513 59.578 58.100 -0.058 0.000 1.133 345 Y CB -0.166 38.256 38.460 -0.063 0.000 0.987 345 Y HN -0.166 nan 8.280 nan 0.000 0.502 346 R N -0.325 120.004 120.500 -0.285 0.000 2.115 346 R HA -0.043 4.298 4.340 0.000 0.000 0.230 346 R C 1.494 177.616 176.300 -0.297 0.000 1.111 346 R CA 1.861 57.749 56.100 -0.352 0.000 0.976 346 R CB -0.119 30.090 30.300 -0.151 0.000 0.870 346 R HN 0.511 nan 8.270 nan 0.000 0.445 347 L N -1.507 119.576 121.223 -0.234 0.000 2.803 347 L HA 0.377 4.717 4.340 0.000 0.000 0.246 347 L C 0.453 177.279 176.870 -0.073 0.000 1.100 347 L CA 0.105 54.843 54.840 -0.169 0.000 0.919 347 L CB 1.223 43.147 42.059 -0.224 0.000 1.285 347 L HN 0.422 nan 8.230 nan 0.000 0.522 348 G N -0.051 108.718 108.800 -0.051 0.000 2.662 348 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 348 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 348 G C 0.121 175.138 174.900 0.196 0.000 1.271 348 G CA -0.331 44.790 45.100 0.034 0.000 0.816 348 G HN -0.236 nan 8.290 nan 0.000 0.608 349 V N 0.400 120.436 119.914 0.204 0.000 2.490 349 V HA -0.059 4.061 4.120 0.000 0.000 0.250 349 V C 1.747 177.955 176.094 0.191 0.000 1.061 349 V CA 2.403 64.845 62.300 0.237 0.000 1.064 349 V CB -0.328 31.609 31.823 0.189 0.000 0.670 349 V HN 0.642 nan 8.190 nan 0.000 0.461 350 N N -0.152 118.640 118.700 0.154 0.000 2.378 350 N HA 0.064 4.805 4.740 0.000 0.000 0.243 350 N C 1.117 176.636 175.510 0.015 0.000 1.137 350 N CA 0.431 53.517 53.050 0.060 0.000 0.862 350 N CB -0.084 38.461 38.487 0.097 0.000 1.116 350 N HN 0.865 nan 8.380 nan 0.000 0.499 351 Y N 0.416 120.696 120.300 -0.033 0.000 2.384 351 Y HA 0.049 4.600 4.550 0.000 0.000 0.289 351 Y C -1.128 174.685 175.900 -0.145 0.000 1.152 351 Y CA 0.397 58.438 58.100 -0.100 0.000 1.258 351 Y CB -1.529 36.852 38.460 -0.132 0.000 0.979 351 Y HN 0.003 nan 8.280 nan 0.000 0.549 352 P HA -0.091 nan 4.420 nan 0.000 0.234 352 P C 0.687 177.776 177.300 -0.351 0.000 1.167 352 P CA 1.474 64.258 63.100 -0.526 0.000 0.763 352 P CB -0.027 31.322 31.700 -0.585 0.000 0.835 353 Q N -1.016 118.646 119.800 -0.230 0.000 2.425 353 Q HA 0.115 4.455 4.340 0.000 0.000 0.204 353 Q C 0.528 176.453 176.000 -0.125 0.000 0.933 353 Q CA -0.056 55.649 55.803 -0.163 0.000 0.939 353 Q CB -0.060 28.638 28.738 -0.066 0.000 1.044 353 Q HN 0.321 nan 8.270 nan 0.000 0.513 354 I N 2.170 122.667 120.570 -0.122 0.000 2.556 354 I HA -0.025 4.145 4.170 0.000 0.000 0.284 354 I C -1.596 174.430 176.117 -0.151 0.000 1.114 354 I CA -1.668 59.564 61.300 -0.113 0.000 1.418 354 I CB 0.824 38.756 38.000 -0.113 0.000 1.394 354 I HN -0.097 nan 8.210 nan 0.000 0.552 355 P HA -0.202 nan 4.420 nan 0.000 0.216 355 P C 1.711 178.906 177.300 -0.174 0.000 1.153 355 P CA 0.958 63.968 63.100 -0.149 0.000 0.858 355 P CB 0.210 31.837 31.700 -0.122 0.000 0.789 356 V N -0.238 119.554 119.914 -0.203 0.000 2.594 356 V HA -0.170 3.950 4.120 0.000 0.000 0.253 356 V C 1.482 177.456 176.094 -0.200 0.000 1.069 356 V CA 1.960 64.109 62.300 -0.251 0.000 1.082 356 V CB -0.950 30.551 31.823 -0.536 0.000 0.680 356 V HN 0.108 nan 8.190 nan 0.000 0.469 357 N N -0.230 118.333 118.700 -0.228 0.000 2.353 357 N HA 0.070 4.810 4.740 0.000 0.000 0.185 357 N C 0.482 175.882 175.510 -0.183 0.000 1.098 357 N CA 0.205 53.121 53.050 -0.224 0.000 0.872 357 N CB 0.087 38.439 38.487 -0.224 0.000 0.970 357 N HN 0.555 nan 8.380 nan 0.000 0.467 358 K N 1.885 122.174 120.400 -0.184 0.000 2.295 358 K HA 0.206 4.527 4.320 0.000 0.000 0.270 358 K C -2.247 174.251 176.600 -0.169 0.000 1.011 358 K CA -1.385 54.743 56.287 -0.266 0.000 0.953 358 K CB 0.267 32.602 32.500 -0.275 0.000 0.956 358 K HN 0.007 nan 8.250 nan 0.000 0.477 359 P HA 0.081 nan 4.420 nan 0.000 0.274 359 P C -0.613 176.662 177.300 -0.042 0.000 1.237 359 P CA -0.200 62.854 63.100 -0.076 0.000 0.793 359 P CB 0.625 32.251 31.700 -0.123 0.000 0.977 360 R N 0.013 120.530 120.500 0.029 0.000 2.586 360 R HA 0.259 4.599 4.340 0.000 0.000 0.336 360 R C 0.137 176.464 176.300 0.044 0.000 1.060 360 R CA -0.135 55.956 56.100 -0.016 0.000 1.079 360 R CB -0.342 29.905 30.300 -0.088 0.000 1.317 360 R HN 0.590 nan 8.270 nan 0.000 0.568 361 C N -1.499 117.852 119.300 0.086 0.000 2.848 361 C HA 0.716 5.176 4.460 0.000 0.000 0.317 361 C C -2.691 172.380 174.990 0.135 0.000 1.260 361 C CA -2.822 56.252 59.018 0.094 0.000 1.656 361 C CB 1.789 29.586 27.740 0.096 0.000 2.174 361 C HN 0.027 nan 8.230 nan 0.000 0.479 362 P HA 0.432 nan 4.420 nan 0.000 0.269 362 P C -0.893 176.461 177.300 0.089 0.000 1.209 362 P CA 0.332 63.446 63.100 0.024 0.000 0.776 362 P CB 0.039 31.779 31.700 0.066 0.000 0.876 363 F N -0.873 118.939 119.950 -0.230 0.000 2.619 363 F HA 0.605 5.132 4.527 0.000 0.000 0.308 363 F C -0.991 174.571 175.800 -0.397 0.000 1.097 363 F CA -0.716 57.174 58.000 -0.182 0.000 0.953 363 F CB 1.640 40.529 39.000 -0.185 0.000 1.287 363 F HN 0.263 nan 8.300 nan 0.000 0.446 364 H N 1.695 120.905 119.070 0.232 0.000 3.198 364 H HA 0.302 4.858 4.556 0.000 0.000 0.317 364 H C -1.318 174.282 175.328 0.455 0.000 1.178 364 H CA -0.516 55.742 56.048 0.350 0.000 1.609 364 H CB 1.841 31.764 29.762 0.269 0.000 1.819 364 H HN 0.798 nan 8.280 nan 0.000 0.533 365 S N 1.262 117.301 115.700 0.566 0.000 2.525 365 S HA 0.181 4.651 4.470 0.000 0.000 0.290 365 S C 1.264 175.939 174.600 0.126 0.000 1.152 365 S CA -0.289 58.084 58.200 0.288 0.000 1.072 365 S CB 1.061 64.432 63.200 0.285 0.000 1.027 365 S HN 0.630 nan 8.310 nan 0.000 0.500 366 S N 2.855 118.385 115.700 -0.282 0.000 2.607 366 S HA 0.122 4.592 4.470 0.000 0.000 0.224 366 S C 0.651 175.158 174.600 -0.156 0.000 0.969 366 S CA -0.300 57.656 58.200 -0.407 0.000 0.927 366 S CB -0.322 62.474 63.200 -0.675 0.000 0.772 366 S HN 0.526 nan 8.310 nan 0.000 0.533 367 S N 2.386 118.057 115.700 -0.048 0.000 2.579 367 S HA 0.443 4.913 4.470 0.000 0.000 0.275 367 S C 0.265 174.830 174.600 -0.058 0.000 1.345 367 S CA -0.332 57.864 58.200 -0.007 0.000 1.031 367 S CB 0.338 63.581 63.200 0.071 0.000 0.892 367 S HN 0.384 nan 8.310 nan 0.000 0.529 368 R N 1.138 121.607 120.500 -0.051 0.000 2.774 368 R HA 0.464 4.804 4.340 0.000 0.000 0.272 368 R C -0.481 175.864 176.300 0.075 0.000 1.000 368 R CA -0.567 55.475 56.100 -0.097 0.000 0.906 368 R CB 1.020 31.191 30.300 -0.215 0.000 1.227 368 R HN 0.735 nan 8.270 nan 0.000 0.468 369 D N -0.201 120.301 120.400 0.170 0.000 3.455 369 D HA -0.180 4.460 4.640 0.000 0.000 0.216 369 D C 0.435 176.809 176.300 0.122 0.000 1.510 369 D CA 1.978 56.055 54.000 0.129 0.000 1.128 369 D CB -1.111 39.726 40.800 0.063 0.000 0.680 369 D HN 0.888 nan 8.370 nan 0.000 0.828 370 G N -1.767 107.080 108.800 0.078 0.000 2.846 370 G HA2 -0.157 3.803 3.960 0.000 0.000 0.660 370 G HA3 -0.157 3.803 3.960 0.000 0.000 0.660 370 G C -0.452 174.506 174.900 0.096 0.000 1.464 370 G CA -0.053 45.108 45.100 0.102 0.000 0.891 370 G HN 0.611 nan 8.290 nan 0.000 0.552 371 Y N 0.560 120.902 120.300 0.071 0.000 2.811 371 Y HA 0.204 4.754 4.550 0.000 0.000 0.334 371 Y C 1.832 177.767 175.900 0.059 0.000 1.247 371 Y CA 1.458 59.594 58.100 0.059 0.000 1.526 371 Y CB 0.387 38.877 38.460 0.050 0.000 1.284 371 Y HN 0.661 nan 8.280 nan 0.000 0.586 372 M N 1.757 121.474 119.600 0.194 0.000 2.461 372 M HA -0.284 4.197 4.480 0.000 0.000 0.203 372 M C -0.234 176.127 176.300 0.101 0.000 0.428 372 M CA 0.476 55.861 55.300 0.142 0.000 0.509 372 M CB -1.806 30.889 32.600 0.157 0.000 1.851 372 M HN 0.777 nan 8.290 nan 0.000 0.834 373 Q N 2.167 122.020 119.800 0.088 0.000 2.297 373 Q HA 0.235 4.575 4.340 0.000 0.000 0.267 373 Q C 1.105 177.126 176.000 0.036 0.000 1.006 373 Q CA 0.809 56.661 55.803 0.082 0.000 0.896 373 Q CB 0.689 29.491 28.738 0.106 0.000 1.186 373 Q HN 0.498 nan 8.270 nan 0.000 0.392 374 N N 3.398 122.113 118.700 0.025 0.000 2.457 374 N HA 0.030 4.770 4.740 0.000 0.000 0.180 374 N C 0.776 176.224 175.510 -0.103 0.000 1.050 374 N CA 0.805 53.851 53.050 -0.006 0.000 0.906 374 N CB -0.074 38.430 38.487 0.029 0.000 0.968 374 N HN 0.795 nan 8.380 nan 0.000 0.445 375 G N 0.230 108.854 108.800 -0.292 0.000 2.160 375 G HA2 -0.388 3.572 3.960 0.000 0.000 0.251 375 G HA3 -0.388 3.572 3.960 0.000 0.000 0.251 375 G C 0.492 174.957 174.900 -0.725 0.000 1.008 375 G CA 0.510 45.251 45.100 -0.597 0.000 0.724 375 G HN 0.691 nan 8.290 nan 0.000 0.514 376 Y N -0.269 119.680 120.300 -0.585 0.000 2.228 376 Y HA -0.206 4.345 4.550 0.000 0.000 0.285 376 Y C 2.295 178.036 175.900 -0.264 0.000 1.178 376 Y CA 1.946 59.853 58.100 -0.322 0.000 1.202 376 Y CB -0.819 37.541 38.460 -0.166 0.000 0.974 376 Y HN 0.648 nan 8.280 nan 0.000 0.527 377 Y N 0.070 119.894 120.300 -0.794 0.000 2.544 377 Y HA 0.476 5.027 4.550 0.000 0.000 0.286 377 Y C 1.721 177.499 175.900 -0.203 0.000 1.141 377 Y CA -0.840 56.949 58.100 -0.519 0.000 1.299 377 Y CB -1.118 36.966 38.460 -0.627 0.000 1.030 377 Y HN 0.372 nan 8.280 nan 0.000 0.543 378 G N 0.707 109.519 108.800 0.020 0.000 2.574 378 G HA2 -0.357 3.604 3.960 0.000 0.000 0.286 378 G HA3 -0.357 3.604 3.960 0.000 0.000 0.286 378 G C 1.009 175.985 174.900 0.127 0.000 1.212 378 G CA 0.673 45.809 45.100 0.060 0.000 0.979 378 G HN 0.440 nan 8.290 nan 0.000 0.557 379 S N 0.190 115.927 115.700 0.063 0.000 2.631 379 S HA 0.287 4.757 4.470 0.000 0.000 0.217 379 S C 0.897 175.511 174.600 0.024 0.000 0.958 379 S CA 0.384 58.611 58.200 0.045 0.000 0.920 379 S CB 0.027 63.241 63.200 0.024 0.000 0.776 379 S HN 0.719 nan 8.310 nan 0.000 0.517 380 L N 4.150 125.386 121.223 0.020 0.000 2.559 380 L HA 0.015 4.356 4.340 0.000 0.000 0.282 380 L C 0.860 177.706 176.870 -0.040 0.000 1.232 380 L CA 0.073 54.892 54.840 -0.035 0.000 0.885 380 L CB 0.278 42.312 42.059 -0.041 0.000 1.131 380 L HN 0.299 nan 8.230 nan 0.000 0.498 381 Q N 3.711 123.464 119.800 -0.078 0.000 2.354 381 Q HA -0.108 4.232 4.340 0.000 0.000 0.310 381 Q C -0.338 175.686 176.000 0.039 0.000 1.104 381 Q CA 0.588 56.359 55.803 -0.052 0.000 0.968 381 Q CB -0.018 28.575 28.738 -0.241 0.000 1.251 381 Q HN 0.824 nan 8.270 nan 0.000 0.411 382 N N 0.956 119.732 118.700 0.127 0.000 2.282 382 N HA 0.126 4.866 4.740 0.000 0.000 0.240 382 N C -1.024 174.601 175.510 0.193 0.000 1.182 382 N CA -0.398 52.736 53.050 0.139 0.000 0.874 382 N CB -0.008 38.497 38.487 0.031 0.000 1.126 382 N HN 0.634 nan 8.380 nan 0.000 0.516 383 Y N -2.258 118.109 120.300 0.112 0.000 2.625 383 Y HA 0.821 5.371 4.550 0.000 0.000 0.338 383 Y C -0.694 175.274 175.900 0.113 0.000 1.123 383 Y CA -1.136 56.998 58.100 0.058 0.000 1.046 383 Y CB 0.978 39.456 38.460 0.029 0.000 1.299 383 Y HN 0.043 nan 8.280 nan 0.000 0.464 384 T N -0.182 114.457 114.554 0.141 0.000 2.883 384 T HA 0.710 5.060 4.350 0.000 0.000 0.301 384 T C -2.749 172.058 174.700 0.178 0.000 1.158 384 T CA -1.331 60.832 62.100 0.104 0.000 1.007 384 T CB 1.445 70.348 68.868 0.059 0.000 1.186 384 T HN 0.888 nan 8.240 nan 0.000 0.499 385 P HA 0.673 nan 4.420 nan 0.000 0.279 385 P C -0.822 176.572 177.300 0.155 0.000 1.282 385 P CA -0.514 62.651 63.100 0.108 0.000 0.788 385 P CB 1.224 32.972 31.700 0.080 0.000 1.139 386 S N -1.954 113.800 115.700 0.090 0.000 2.547 386 S HA 0.299 4.770 4.470 0.000 0.000 0.270 386 S C 0.585 175.219 174.600 0.056 0.000 1.150 386 S CA -0.486 57.776 58.200 0.103 0.000 0.850 386 S CB 1.081 64.268 63.200 -0.021 0.000 1.118 386 S HN 0.352 nan 8.310 nan 0.000 0.461 387 S N 1.761 117.500 115.700 0.065 0.000 2.496 387 S HA 0.305 4.775 4.470 0.000 0.000 0.224 387 S C 0.533 175.142 174.600 0.016 0.000 0.996 387 S CA 0.252 58.474 58.200 0.036 0.000 0.927 387 S CB -0.365 62.859 63.200 0.040 0.000 0.774 387 S HN 0.516 nan 8.310 nan 0.000 0.524 388 L N 1.312 122.541 121.223 0.010 0.000 2.400 388 L HA 0.438 4.779 4.340 0.000 0.000 0.264 388 L C -2.365 174.475 176.870 -0.050 0.000 1.061 388 L CA -2.644 52.187 54.840 -0.015 0.000 0.799 388 L CB -0.356 41.699 42.059 -0.007 0.000 1.240 388 L HN -0.156 nan 8.230 nan 0.000 0.461 389 P HA 0.169 nan 4.420 nan 0.000 0.264 389 P C -0.245 176.972 177.300 -0.139 0.000 1.183 389 P CA 0.236 63.282 63.100 -0.090 0.000 0.763 389 P CB 0.570 32.217 31.700 -0.089 0.000 0.807 390 G N 1.021 109.728 108.800 -0.156 0.000 2.578 390 G HA2 0.289 4.249 3.960 0.000 0.000 0.302 390 G HA3 0.289 4.249 3.960 0.000 0.000 0.302 390 G C -1.489 173.279 174.900 -0.219 0.000 1.243 390 G CA -0.698 44.262 45.100 -0.234 0.000 0.843 390 G HN 0.274 nan 8.290 nan 0.000 0.486 391 Y N 1.704 121.930 120.300 -0.124 0.000 2.805 391 Y HA 0.233 4.783 4.550 0.000 0.000 0.331 391 Y C 0.878 176.744 175.900 -0.057 0.000 1.241 391 Y CA 0.506 58.559 58.100 -0.079 0.000 1.546 391 Y CB 0.614 39.039 38.460 -0.057 0.000 1.248 391 Y HN -0.085 nan 8.280 nan 0.000 0.559 392 K N 4.432 124.893 120.400 0.101 0.000 2.358 392 K HA 0.268 4.588 4.320 0.000 0.000 0.260 392 K C -0.526 176.120 176.600 0.077 0.000 0.956 392 K CA -0.693 55.631 56.287 0.061 0.000 0.834 392 K CB 1.648 34.155 32.500 0.012 0.000 1.102 392 K HN 0.681 nan 8.250 nan 0.000 0.431 393 E N 1.200 121.439 120.200 0.064 0.000 2.398 393 E HA -0.036 4.314 4.350 0.000 0.000 0.263 393 E C -0.421 176.205 176.600 0.044 0.000 1.046 393 E CA 0.018 56.451 56.400 0.055 0.000 0.908 393 E CB 0.540 30.265 29.700 0.043 0.000 0.963 393 E HN 0.276 nan 8.360 nan 0.000 0.431 394 D N 2.123 122.549 120.400 0.043 0.000 2.467 394 D HA 0.064 4.704 4.640 0.000 0.000 0.220 394 D C -0.060 176.255 176.300 0.026 0.000 1.103 394 D CA -0.225 53.795 54.000 0.033 0.000 0.886 394 D CB 0.491 41.312 40.800 0.035 0.000 1.025 394 D HN 0.257 nan 8.370 nan 0.000 0.514 395 K N 1.071 121.484 120.400 0.021 0.000 2.486 395 K HA -0.050 4.270 4.320 0.000 0.000 0.194 395 K C 1.765 178.373 176.600 0.013 0.000 1.033 395 K CA 0.378 56.676 56.287 0.018 0.000 1.004 395 K CB 0.225 32.735 32.500 0.017 0.000 0.798 395 K HN 0.362 nan 8.250 nan 0.000 0.495 396 S N 0.783 116.490 115.700 0.012 0.000 2.447 396 S HA -0.062 4.408 4.470 0.000 0.000 0.233 396 S C 1.932 176.535 174.600 0.004 0.000 1.006 396 S CA 0.819 59.024 58.200 0.008 0.000 0.957 396 S CB -0.031 63.174 63.200 0.008 0.000 0.773 396 S HN 0.251 nan 8.310 nan 0.000 0.507 397 A N 1.492 124.315 122.820 0.005 0.000 2.278 397 A HA 0.290 4.611 4.320 0.000 0.000 0.212 397 A C 1.065 178.645 177.584 -0.007 0.000 1.213 397 A CA -0.413 51.623 52.037 -0.003 0.000 0.840 397 A CB -0.548 18.453 19.000 0.001 0.000 0.866 397 A HN 0.678 nan 8.150 nan 0.000 0.489 398 R N 0.805 121.306 120.500 0.001 0.000 2.640 398 R HA 0.038 4.379 4.340 0.000 0.000 0.270 398 R C -1.032 175.264 176.300 -0.007 0.000 1.024 398 R CA -0.039 56.063 56.100 0.004 0.000 1.085 398 R CB 0.108 30.414 30.300 0.010 0.000 0.963 398 R HN 0.188 nan 8.270 nan 0.000 0.426 399 D N 4.190 124.586 120.400 -0.007 0.000 2.390 399 D HA 0.189 4.829 4.640 0.000 0.000 0.249 399 D C -2.006 174.292 176.300 -0.003 0.000 1.144 399 D CA -1.147 52.843 54.000 -0.018 0.000 0.880 399 D CB 0.889 41.681 40.800 -0.014 0.000 1.182 399 D HN 0.373 nan 8.370 nan 0.000 0.451 400 P HA 0.023 nan 4.420 nan 0.000 0.268 400 P C -0.536 176.782 177.300 0.030 0.000 1.208 400 P CA -0.108 62.990 63.100 -0.004 0.000 0.777 400 P CB 0.419 32.102 31.700 -0.030 0.000 0.875 401 K N 0.957 121.380 120.400 0.038 0.000 2.559 401 K HA 0.009 4.330 4.320 0.000 0.000 0.279 401 K C -0.292 176.393 176.600 0.143 0.000 0.967 401 K CA 0.765 57.089 56.287 0.063 0.000 1.000 401 K CB -0.047 32.466 32.500 0.021 0.000 0.890 401 K HN 0.358 nan 8.250 nan 0.000 0.501 402 F N 3.825 123.746 119.950 -0.049 0.000 2.496 402 F HA 0.219 4.747 4.527 0.000 0.000 0.341 402 F C -0.619 175.111 175.800 -0.116 0.000 1.134 402 F CA -1.634 56.339 58.000 -0.045 0.000 0.968 402 F CB 0.698 39.716 39.000 0.029 0.000 1.205 402 F HN 0.353 nan 8.300 nan 0.000 0.436 403 N N 6.597 125.117 118.700 -0.300 0.000 2.406 403 N HA 0.167 4.907 4.740 0.000 0.000 0.251 403 N C 0.913 175.958 175.510 -0.775 0.000 1.069 403 N CA -0.038 52.658 53.050 -0.589 0.000 0.947 403 N CB 0.825 38.867 38.487 -0.740 0.000 1.111 403 N HN 0.865 nan 8.380 nan 0.000 0.497 404 L N 2.581 123.375 121.223 -0.715 0.000 2.353 404 L HA -0.122 4.218 4.340 0.000 0.000 0.220 404 L C 2.121 178.974 176.870 -0.029 0.000 1.133 404 L CA 0.884 55.419 54.840 -0.508 0.000 0.798 404 L CB -0.299 41.581 42.059 -0.298 0.000 0.922 404 L HN 0.558 nan 8.230 nan 0.000 0.445 405 A N -0.692 122.057 122.820 -0.119 0.000 2.015 405 A HA -0.183 4.138 4.320 0.000 0.000 0.219 405 A C 1.849 179.570 177.584 0.229 0.000 1.163 405 A CA 1.023 53.173 52.037 0.189 0.000 0.646 405 A CB -0.840 18.203 19.000 0.073 0.000 0.806 405 A HN 0.543 nan 8.150 nan 0.000 0.448 406 H N -0.813 118.306 119.070 0.082 0.000 2.567 406 H HA 0.102 4.659 4.556 0.001 0.000 0.276 406 H C 1.526 176.986 175.328 0.220 0.000 1.016 406 H CA 0.915 57.061 56.048 0.164 0.000 1.186 406 H CB -0.094 29.817 29.762 0.247 0.000 1.351 406 H HN 0.768 nan 8.280 nan 0.000 0.605 407 I N -2.266 118.461 120.570 0.262 0.000 4.779 407 I HA 0.266 4.437 4.170 0.000 0.000 0.339 407 I C -0.038 176.112 176.117 0.054 0.000 1.293 407 I CA -0.372 61.059 61.300 0.218 0.000 1.324 407 I CB 0.922 39.075 38.000 0.254 0.000 1.424 407 I HN 0.059 nan 8.210 nan 0.000 0.489 408 E N 1.041 121.240 120.200 -0.001 0.000 2.439 408 E HA 0.421 4.771 4.350 0.000 0.000 0.279 408 E C -0.985 175.438 176.600 -0.296 0.000 1.077 408 E CA -0.928 55.363 56.400 -0.181 0.000 0.849 408 E CB 1.138 30.662 29.700 -0.294 0.000 1.408 408 E HN -0.062 nan 8.360 nan 0.000 0.457 409 K N -0.205 119.903 120.400 -0.487 0.000 2.391 409 K HA 0.254 4.574 4.320 0.000 0.000 0.197 409 K C -0.301 175.720 176.600 -0.964 0.000 1.087 409 K CA 0.254 56.214 56.287 -0.545 0.000 1.012 409 K CB 0.938 33.267 32.500 -0.286 0.000 0.925 409 K HN 0.400 nan 8.250 nan 0.000 0.547 410 E N -0.157 119.390 120.200 -1.088 0.000 2.256 410 E HA 0.360 4.711 4.350 0.000 0.000 0.267 410 E C -0.694 175.289 176.600 -1.028 0.000 0.892 410 E CA -0.500 55.373 56.400 -0.879 0.000 0.775 410 E CB 1.315 30.707 29.700 -0.513 0.000 1.207 410 E HN -0.029 nan 8.360 nan 0.000 0.420 411 F N -0.118 119.789 119.950 -0.071 0.000 2.915 411 F HA 0.195 4.722 4.527 0.000 0.000 0.347 411 F C 0.152 176.007 175.800 0.091 0.000 1.104 411 F CA -0.502 57.467 58.000 -0.051 0.000 1.126 411 F CB 0.879 39.839 39.000 -0.067 0.000 1.145 411 F HN 0.273 nan 8.300 nan 0.000 0.541 412 E N 1.394 121.817 120.200 0.372 0.000 2.373 412 E HA 0.211 4.562 4.350 0.000 0.000 0.267 412 E C -0.068 176.824 176.600 0.487 0.000 1.032 412 E CA -0.214 56.396 56.400 0.351 0.000 0.889 412 E CB 1.177 31.012 29.700 0.224 0.000 0.984 412 E HN -0.119 nan 8.360 nan 0.000 0.425 413 V N 4.213 124.308 119.914 0.302 0.000 2.540 413 V HA 0.048 4.168 4.120 0.000 0.000 0.297 413 V C -0.464 175.828 176.094 0.331 0.000 1.024 413 V CA 0.549 63.035 62.300 0.310 0.000 1.105 413 V CB -0.488 31.440 31.823 0.175 0.000 0.938 413 V HN 0.605 nan 8.190 nan 0.000 0.482 414 W N 4.460 125.802 121.300 0.071 0.000 2.929 414 W HA 0.317 4.977 4.660 0.000 0.000 0.363 414 W C -1.130 175.288 176.519 -0.169 0.000 1.168 414 W CA -1.370 55.819 57.345 -0.260 0.000 1.163 414 W CB 1.148 30.056 29.460 -0.920 0.000 1.455 414 W HN 0.543 nan 8.180 nan 0.000 0.568 415 N N 2.131 120.538 118.700 -0.489 0.000 2.602 415 N HA 0.149 4.890 4.740 0.000 0.000 0.238 415 N C -1.078 174.057 175.510 -0.625 0.000 1.084 415 N CA -0.126 52.671 53.050 -0.422 0.000 0.952 415 N CB -0.149 38.101 38.487 -0.395 0.000 1.244 415 N HN 0.310 nan 8.380 nan 0.000 0.512 416 W N 1.075 122.257 121.300 -0.197 0.000 2.358 416 W HA 0.165 4.826 4.660 0.001 0.000 0.307 416 W C 0.674 177.137 176.519 -0.093 0.000 1.203 416 W CA -0.647 56.635 57.345 -0.104 0.000 1.279 416 W CB 0.652 30.142 29.460 0.050 0.000 1.264 416 W HN 0.324 nan 8.180 nan 0.000 0.474 417 D N 3.046 123.494 120.400 0.081 0.000 2.426 417 D HA -0.172 4.468 4.640 0.000 0.000 0.261 417 D C 0.930 177.373 176.300 0.237 0.000 1.245 417 D CA 0.598 54.670 54.000 0.120 0.000 0.917 417 D CB 0.229 41.073 40.800 0.072 0.000 1.123 417 D HN 0.514 nan 8.370 nan 0.000 0.508 418 Y N 4.080 124.460 120.300 0.133 0.000 2.193 418 Y HA -0.293 4.257 4.550 0.000 0.000 0.285 418 Y C 2.249 178.233 175.900 0.140 0.000 1.166 418 Y CA 1.358 59.542 58.100 0.141 0.000 1.181 418 Y CB 0.297 38.825 38.460 0.113 0.000 0.976 418 Y HN 0.437 nan 8.280 nan 0.000 0.520 419 R N -0.640 120.071 120.500 0.351 0.000 2.148 419 R HA -0.138 4.202 4.340 0.000 0.000 0.227 419 R C 2.360 178.777 176.300 0.195 0.000 1.103 419 R CA 0.878 57.141 56.100 0.271 0.000 0.983 419 R CB -0.409 30.029 30.300 0.229 0.000 0.874 419 R HN 0.347 nan 8.270 nan 0.000 0.451 420 A N 0.901 123.833 122.820 0.187 0.000 2.014 420 A HA -0.162 4.159 4.320 0.000 0.000 0.218 420 A C 1.654 179.316 177.584 0.129 0.000 1.163 420 A CA 1.503 53.631 52.037 0.152 0.000 0.652 420 A CB -0.184 18.925 19.000 0.181 0.000 0.808 420 A HN 0.235 nan 8.150 nan 0.000 0.449 421 D N -0.855 119.631 120.400 0.142 0.000 2.194 421 D HA -0.039 4.602 4.640 0.000 0.000 0.204 421 D C 0.019 176.385 176.300 0.111 0.000 0.964 421 D CA 0.957 55.006 54.000 0.082 0.000 0.846 421 D CB 0.223 41.032 40.800 0.015 0.000 0.962 421 D HN 0.312 nan 8.370 nan 0.000 0.490 422 D N -0.990 119.525 120.400 0.192 0.000 2.891 422 D HA 0.081 4.721 4.640 0.000 0.000 0.224 422 D C -1.019 175.283 176.300 0.002 0.000 1.321 422 D CA -0.240 53.850 54.000 0.150 0.000 0.929 422 D CB 1.384 42.394 40.800 0.351 0.000 1.551 422 D HN 0.018 nan 8.370 nan 0.000 0.574 423 S N 2.026 117.582 115.700 -0.239 0.000 2.809 423 S HA 0.133 4.603 4.470 0.000 0.000 0.248 423 S C 0.078 174.040 174.600 -1.063 0.000 1.071 423 S CA -0.667 57.060 58.200 -0.789 0.000 1.059 423 S CB 0.263 63.241 63.200 -0.371 0.000 0.923 423 S HN 0.291 nan 8.310 nan 0.000 0.516 424 D N 1.556 121.595 120.400 -0.601 0.000 2.713 424 D HA 0.236 4.876 4.640 0.000 0.000 0.229 424 D C 0.225 176.343 176.300 -0.302 0.000 1.136 424 D CA -0.586 53.224 54.000 -0.316 0.000 1.010 424 D CB -0.492 40.278 40.800 -0.051 0.000 1.084 424 D HN 0.518 nan 8.370 nan 0.000 0.495 425 Y N -0.231 119.865 120.300 -0.339 0.000 2.475 425 Y HA -0.039 4.511 4.550 0.000 0.000 0.289 425 Y C 0.871 176.439 175.900 -0.552 0.000 1.121 425 Y CA 0.316 58.048 58.100 -0.614 0.000 1.257 425 Y CB 0.172 37.916 38.460 -1.192 0.000 1.026 425 Y HN 0.317 nan 8.280 nan 0.000 0.555 426 Y N -2.312 118.075 120.300 0.144 0.000 2.483 426 Y HA 0.027 4.578 4.550 0.000 0.000 0.258 426 Y C 2.229 178.186 175.900 0.095 0.000 1.083 426 Y CA 0.131 58.300 58.100 0.116 0.000 1.283 426 Y CB -0.208 38.323 38.460 0.119 0.000 1.178 426 Y HN -0.112 nan 8.280 nan 0.000 0.515 427 T N 0.655 115.343 114.554 0.224 0.000 2.607 427 T HA -0.260 4.090 4.350 0.000 0.000 0.267 427 T C 1.748 176.540 174.700 0.153 0.000 1.049 427 T CA 2.082 64.309 62.100 0.212 0.000 1.162 427 T CB -0.308 68.723 68.868 0.272 0.000 0.863 427 T HN 0.391 nan 8.240 nan 0.000 0.424 428 Q N 0.230 120.047 119.800 0.030 0.000 2.046 428 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 428 Q C -0.378 175.379 176.000 -0.404 0.000 0.975 428 Q CA 1.334 57.060 55.803 -0.129 0.000 0.836 428 Q CB -1.151 27.477 28.738 -0.184 0.000 0.896 428 Q HN 0.448 nan 8.270 nan 0.000 0.428 429 P HA -0.151 nan 4.420 nan 0.000 0.215 429 P C 1.310 178.697 177.300 0.145 0.000 1.153 429 P CA 1.892 64.885 63.100 -0.179 0.000 0.853 429 P CB -0.377 31.384 31.700 0.102 0.000 0.788 430 G N -0.150 108.765 108.800 0.191 0.000 2.421 430 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 430 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 430 G C 1.275 176.304 174.900 0.215 0.000 1.171 430 G CA 0.840 46.093 45.100 0.255 0.000 0.775 430 G HN 0.156 nan 8.290 nan 0.000 0.543 431 D N -0.514 119.980 120.400 0.158 0.000 2.133 431 D HA -0.150 4.490 4.640 0.000 0.000 0.195 431 D C 1.925 178.273 176.300 0.081 0.000 0.997 431 D CA 0.947 55.019 54.000 0.121 0.000 0.840 431 D CB -0.296 40.592 40.800 0.147 0.000 0.947 431 D HN 0.386 nan 8.370 nan 0.000 0.452 432 Y N 0.244 120.516 120.300 -0.046 0.000 2.163 432 Y HA -0.271 4.279 4.550 0.000 0.000 0.288 432 Y C 2.310 178.211 175.900 0.001 0.000 1.136 432 Y CA 1.306 59.398 58.100 -0.014 0.000 1.147 432 Y CB -0.800 37.653 38.460 -0.013 0.000 0.987 432 Y HN -0.005 nan 8.280 nan 0.000 0.509 433 Y N 1.194 121.400 120.300 -0.156 0.000 2.114 433 Y HA -0.276 4.274 4.550 0.000 0.000 0.282 433 Y C 2.421 178.150 175.900 -0.285 0.000 1.165 433 Y CA 2.333 60.254 58.100 -0.299 0.000 1.148 433 Y CB -0.491 37.851 38.460 -0.198 0.000 0.972 433 Y HN 0.041 nan 8.280 nan 0.000 0.504 434 R N -0.169 120.239 120.500 -0.153 0.000 2.189 434 R HA -0.099 4.241 4.340 0.000 0.000 0.223 434 R C 2.465 178.612 176.300 -0.255 0.000 1.092 434 R CA 1.183 57.162 56.100 -0.202 0.000 0.989 434 R CB -0.417 29.883 30.300 0.000 0.000 0.876 434 R HN 0.512 nan 8.270 nan 0.000 0.457 435 S N 0.298 115.837 115.700 -0.268 0.000 2.522 435 S HA 0.032 4.502 4.470 0.000 0.000 0.227 435 S C 0.913 175.313 174.600 -0.334 0.000 0.986 435 S CA 0.068 58.120 58.200 -0.246 0.000 0.929 435 S CB -0.135 62.955 63.200 -0.183 0.000 0.769 435 S HN 0.099 nan 8.310 nan 0.000 0.529 436 L N 2.446 123.374 121.223 -0.492 0.000 2.426 436 L HA 0.367 4.707 4.340 0.000 0.000 0.271 436 L C -2.219 174.426 176.870 -0.375 0.000 1.169 436 L CA -2.221 52.325 54.840 -0.490 0.000 0.836 436 L CB 0.051 41.734 42.059 -0.627 0.000 1.112 436 L HN 0.073 nan 8.230 nan 0.000 0.465 437 P HA 0.028 nan 4.420 nan 0.000 0.270 437 P C 0.084 177.239 177.300 -0.242 0.000 1.223 437 P CA -0.233 62.734 63.100 -0.221 0.000 0.785 437 P CB 0.727 32.327 31.700 -0.166 0.000 0.923 438 A N 2.234 124.944 122.820 -0.184 0.000 1.972 438 A HA -0.203 4.117 4.320 0.000 0.000 0.219 438 A C 1.747 179.235 177.584 -0.159 0.000 1.169 438 A CA 1.948 53.884 52.037 -0.169 0.000 0.635 438 A CB -1.265 17.674 19.000 -0.102 0.000 0.810 438 A HN 0.698 nan 8.150 nan 0.000 0.446 439 D N -0.177 120.142 120.400 -0.134 0.000 2.144 439 D HA -0.223 4.417 4.640 0.000 0.000 0.200 439 D C 1.732 177.937 176.300 -0.158 0.000 0.978 439 D CA 1.465 55.398 54.000 -0.112 0.000 0.833 439 D CB -0.652 40.105 40.800 -0.072 0.000 0.961 439 D HN 0.688 nan 8.370 nan 0.000 0.470 440 E N 1.141 121.214 120.200 -0.211 0.000 2.107 440 E HA -0.154 4.197 4.350 0.000 0.000 0.191 440 E C 2.013 178.412 176.600 -0.335 0.000 0.982 440 E CA 0.602 56.841 56.400 -0.268 0.000 0.809 440 E CB 0.098 29.616 29.700 -0.303 0.000 0.756 440 E HN 0.159 nan 8.360 nan 0.000 0.459 441 K N 0.264 120.418 120.400 -0.411 0.000 2.074 441 K HA -0.174 4.146 4.320 0.000 0.000 0.209 441 K C 2.076 178.264 176.600 -0.686 0.000 1.048 441 K CA 1.510 57.445 56.287 -0.587 0.000 0.926 441 K CB -0.009 32.139 32.500 -0.587 0.000 0.713 441 K HN 0.115 nan 8.250 nan 0.000 0.444 442 E N 0.414 120.396 120.200 -0.364 0.000 2.208 442 E HA -0.097 4.253 4.350 0.000 0.000 0.193 442 E C 1.931 178.464 176.600 -0.113 0.000 0.988 442 E CA 0.807 57.100 56.400 -0.179 0.000 0.828 442 E CB 0.005 29.695 29.700 -0.017 0.000 0.763 442 E HN 0.266 nan 8.360 nan 0.000 0.478 443 R N 0.411 120.830 120.500 -0.137 0.000 2.092 443 R HA -0.024 4.316 4.340 0.000 0.000 0.231 443 R C 2.561 178.823 176.300 -0.063 0.000 1.119 443 R CA 0.773 56.831 56.100 -0.070 0.000 0.970 443 R CB -0.356 29.895 30.300 -0.082 0.000 0.864 443 R HN 0.153 nan 8.270 nan 0.000 0.440 444 L N -0.020 121.109 121.223 -0.156 0.000 2.056 444 L HA -0.163 4.178 4.340 0.000 0.000 0.207 444 L C 1.843 178.724 176.870 0.017 0.000 1.078 444 L CA 1.682 56.468 54.840 -0.090 0.000 0.749 444 L CB -0.229 41.724 42.059 -0.175 0.000 0.901 444 L HN 0.231 nan 8.230 nan 0.000 0.433 445 H N -1.072 118.013 119.070 0.024 0.000 2.352 445 H HA -0.222 4.335 4.556 0.000 0.000 0.299 445 H C 1.739 177.097 175.328 0.050 0.000 1.097 445 H CA 1.426 57.495 56.048 0.036 0.000 1.311 445 H CB 0.011 29.799 29.762 0.043 0.000 1.377 445 H HN 0.496 nan 8.280 nan 0.000 0.504 446 D N -0.287 120.218 120.400 0.175 0.000 2.123 446 D HA -0.112 4.529 4.640 0.000 0.000 0.200 446 D C 2.012 178.366 176.300 0.090 0.000 0.976 446 D CA 1.433 55.530 54.000 0.160 0.000 0.831 446 D CB 0.016 40.917 40.800 0.169 0.000 0.974 446 D HN 0.150 nan 8.370 nan 0.000 0.469 447 T N 0.037 114.649 114.554 0.097 0.000 2.684 447 T HA -0.131 4.219 4.350 0.000 0.000 0.267 447 T C 1.999 176.797 174.700 0.163 0.000 1.036 447 T CA 1.185 63.354 62.100 0.116 0.000 1.148 447 T CB -0.226 68.721 68.868 0.132 0.000 0.863 447 T HN 0.211 nan 8.240 nan 0.000 0.436 448 I N 0.812 121.494 120.570 0.185 0.000 2.286 448 I HA -0.016 4.154 4.170 0.000 0.000 0.245 448 I C 2.959 179.133 176.117 0.094 0.000 1.104 448 I CA 1.109 62.547 61.300 0.231 0.000 1.397 448 I CB -0.825 37.291 38.000 0.195 0.000 1.072 448 I HN 0.296 nan 8.210 nan 0.000 0.417 449 G N 0.514 109.340 108.800 0.044 0.000 2.442 449 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 449 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 449 G C 1.618 176.457 174.900 -0.101 0.000 1.141 449 G CA 0.639 45.741 45.100 0.003 0.000 0.763 449 G HN 0.318 nan 8.290 nan 0.000 0.554 450 E N 0.820 120.854 120.200 -0.278 0.000 2.072 450 E HA -0.110 4.240 4.350 0.000 0.000 0.191 450 E C 2.646 179.206 176.600 -0.067 0.000 0.985 450 E CA 1.211 57.307 56.400 -0.505 0.000 0.801 450 E CB -0.435 28.876 29.700 -0.649 0.000 0.750 450 E HN 0.333 nan 8.360 nan 0.000 0.452 451 S N 0.202 115.991 115.700 0.148 0.000 2.356 451 S HA -0.077 4.393 4.470 0.000 0.000 0.223 451 S C 2.217 176.982 174.600 0.275 0.000 1.032 451 S CA 0.962 59.415 58.200 0.421 0.000 1.005 451 S CB -0.245 63.398 63.200 0.739 0.000 0.867 451 S HN 0.321 nan 8.310 nan 0.000 0.449 452 L N 1.073 122.272 121.223 -0.040 0.000 2.275 452 L HA -0.002 4.338 4.340 0.000 0.000 0.215 452 L C 2.696 179.481 176.870 -0.143 0.000 1.119 452 L CA 0.885 55.539 54.840 -0.310 0.000 0.790 452 L CB -0.541 41.276 42.059 -0.403 0.000 0.919 452 L HN 0.425 nan 8.230 nan 0.000 0.443 453 A N -1.321 121.421 122.820 -0.131 0.000 2.172 453 A HA -0.177 4.143 4.320 0.000 0.000 0.216 453 A C 1.857 179.279 177.584 -0.271 0.000 1.154 453 A CA 0.982 52.911 52.037 -0.181 0.000 0.701 453 A CB -0.624 18.276 19.000 -0.167 0.000 0.789 453 A HN 0.456 nan 8.150 nan 0.000 0.465 454 H N -1.094 117.879 119.070 -0.162 0.000 2.551 454 H HA 0.139 4.696 4.556 0.000 0.000 0.266 454 H C 0.126 175.437 175.328 -0.029 0.000 0.964 454 H CA 0.328 56.273 56.048 -0.171 0.000 1.180 454 H CB 0.080 29.533 29.762 -0.515 0.000 1.408 454 H HN 0.211 nan 8.280 nan 0.000 0.563 455 V N 2.810 122.788 119.914 0.106 0.000 2.572 455 V HA -0.057 4.063 4.120 0.000 0.000 0.291 455 V C 1.654 177.770 176.094 0.037 0.000 1.039 455 V CA 0.786 63.167 62.300 0.135 0.000 1.055 455 V CB 1.366 33.262 31.823 0.121 0.000 0.969 455 V HN 0.473 nan 8.190 nan 0.000 0.482 456 T N 0.577 115.128 114.554 -0.006 0.000 3.060 456 T HA 0.093 4.443 4.350 0.000 0.000 0.249 456 T C 0.559 175.056 174.700 -0.337 0.000 1.079 456 T CA 0.229 62.221 62.100 -0.180 0.000 1.013 456 T CB -0.155 68.565 68.868 -0.247 0.000 0.975 456 T HN 0.668 nan 8.240 nan 0.000 0.518 457 H N 1.533 120.625 119.070 0.038 0.000 2.673 457 H HA 0.377 4.934 4.556 0.000 0.000 0.293 457 H C 0.887 176.224 175.328 0.015 0.000 1.065 457 H CA -0.500 55.565 56.048 0.027 0.000 1.236 457 H CB 1.841 31.625 29.762 0.038 0.000 1.389 457 H HN 0.248 nan 8.280 nan 0.000 0.481 458 K N 2.700 123.142 120.400 0.070 0.000 2.211 458 K HA -0.188 4.132 4.320 0.000 0.000 0.204 458 K C 0.850 177.471 176.600 0.036 0.000 1.047 458 K CA 1.512 57.817 56.287 0.030 0.000 0.935 458 K CB 0.436 32.940 32.500 0.006 0.000 0.728 458 K HN 0.376 nan 8.250 nan 0.000 0.452 459 E N 0.698 120.935 120.200 0.063 0.000 2.118 459 E HA -0.175 4.175 4.350 0.000 0.000 0.195 459 E C 1.813 178.428 176.600 0.025 0.000 0.992 459 E CA 1.513 57.933 56.400 0.034 0.000 0.804 459 E CB -0.110 29.612 29.700 0.037 0.000 0.741 459 E HN 0.392 nan 8.360 nan 0.000 0.458 460 I N -0.092 120.519 120.570 0.068 0.000 2.286 460 I HA -0.214 3.957 4.170 0.000 0.000 0.245 460 I C 2.031 178.170 176.117 0.036 0.000 1.104 460 I CA 0.609 61.956 61.300 0.079 0.000 1.397 460 I CB -0.165 37.929 38.000 0.157 0.000 1.072 460 I HN 0.006 nan 8.210 nan 0.000 0.417 461 V N 0.927 120.846 119.914 0.009 0.000 2.295 461 V HA -0.305 3.816 4.120 0.000 0.000 0.246 461 V C 2.091 178.137 176.094 -0.079 0.000 1.049 461 V CA 2.016 64.278 62.300 -0.063 0.000 1.024 461 V CB -0.737 31.046 31.823 -0.066 0.000 0.648 461 V HN 0.395 nan 8.190 nan 0.000 0.447 462 D N -0.024 120.340 120.400 -0.060 0.000 2.104 462 D HA -0.205 4.436 4.640 0.000 0.000 0.194 462 D C 2.165 178.382 176.300 -0.137 0.000 0.994 462 D CA 1.530 55.481 54.000 -0.081 0.000 0.830 462 D CB -0.273 40.492 40.800 -0.058 0.000 0.959 462 D HN 0.393 nan 8.370 nan 0.000 0.452 463 K N 0.077 120.392 120.400 -0.141 0.000 2.057 463 K HA -0.208 4.112 4.320 0.000 0.000 0.207 463 K C 2.095 178.445 176.600 -0.417 0.000 1.049 463 K CA 1.187 57.328 56.287 -0.244 0.000 0.931 463 K CB 0.070 32.479 32.500 -0.152 0.000 0.714 463 K HN -0.078 nan 8.250 nan 0.000 0.440 464 Q N 0.844 120.488 119.800 -0.260 0.000 2.119 464 Q HA -0.055 4.285 4.340 0.000 0.000 0.201 464 Q C 1.854 177.546 176.000 -0.514 0.000 0.972 464 Q CA 1.293 56.905 55.803 -0.318 0.000 0.847 464 Q CB -0.071 28.569 28.738 -0.164 0.000 0.903 464 Q HN 0.342 nan 8.270 nan 0.000 0.433 465 L N 0.246 121.308 121.223 -0.268 0.000 2.083 465 L HA -0.162 4.178 4.340 0.000 0.000 0.209 465 L C 2.370 179.139 176.870 -0.167 0.000 1.083 465 L CA 1.115 55.893 54.840 -0.102 0.000 0.752 465 L CB -0.508 41.529 42.059 -0.036 0.000 0.899 465 L HN 0.223 nan 8.230 nan 0.000 0.433 466 E N -0.328 119.723 120.200 -0.249 0.000 2.097 466 E HA -0.232 4.118 4.350 0.000 0.000 0.196 466 E C 2.179 178.606 176.600 -0.288 0.000 1.000 466 E CA 1.309 57.552 56.400 -0.262 0.000 0.804 466 E CB -0.258 29.272 29.700 -0.285 0.000 0.740 466 E HN 0.542 nan 8.360 nan 0.000 0.454 467 H N -0.452 118.452 119.070 -0.277 0.000 2.326 467 H HA -0.050 4.506 4.556 0.000 0.000 0.301 467 H C 2.253 177.408 175.328 -0.289 0.000 1.081 467 H CA 0.913 56.806 56.048 -0.258 0.000 1.334 467 H CB -0.858 28.803 29.762 -0.168 0.000 1.385 467 H HN 0.235 nan 8.280 nan 0.000 0.504 468 F N 1.216 121.069 119.950 -0.161 0.000 2.091 468 F HA -0.259 4.268 4.527 0.000 0.000 0.299 468 F C 2.719 178.309 175.800 -0.350 0.000 1.103 468 F CA 1.296 58.991 58.000 -0.508 0.000 1.228 468 F CB -0.051 38.545 39.000 -0.673 0.000 0.984 468 F HN 0.107 nan 8.300 nan 0.000 0.477 469 K N 0.977 121.336 120.400 -0.068 0.000 2.147 469 K HA -0.181 4.139 4.320 0.000 0.000 0.205 469 K C 1.827 178.361 176.600 -0.111 0.000 1.049 469 K CA 1.358 57.597 56.287 -0.079 0.000 0.936 469 K CB -0.080 32.370 32.500 -0.085 0.000 0.722 469 K HN 0.116 nan 8.250 nan 0.000 0.446 470 K N -0.419 119.838 120.400 -0.238 0.000 2.217 470 K HA -0.017 4.303 4.320 0.000 0.000 0.202 470 K C 1.929 178.445 176.600 -0.141 0.000 1.051 470 K CA 0.875 56.959 56.287 -0.337 0.000 0.952 470 K CB 0.078 32.026 32.500 -0.920 0.000 0.736 470 K HN 0.241 nan 8.250 nan 0.000 0.453 471 A N 0.665 123.472 122.820 -0.022 0.000 1.898 471 A HA -0.063 4.257 4.320 0.000 0.000 0.214 471 A C 0.553 178.226 177.584 0.148 0.000 1.183 471 A CA 0.992 53.132 52.037 0.172 0.000 0.622 471 A CB 0.286 19.454 19.000 0.280 0.000 0.824 471 A HN 0.251 nan 8.150 nan 0.000 0.444 472 D N -3.270 117.182 120.400 0.086 0.000 2.711 472 D HA 0.206 4.846 4.640 0.000 0.000 0.204 472 D C -2.727 173.595 176.300 0.037 0.000 1.257 472 D CA -0.929 53.122 54.000 0.086 0.000 0.808 472 D CB 1.302 42.192 40.800 0.149 0.000 1.780 472 D HN -0.196 nan 8.370 nan 0.000 0.537 473 P HA -0.082 nan 4.420 nan 0.000 0.218 473 P C 1.100 178.415 177.300 0.025 0.000 1.148 473 P CA 1.134 64.244 63.100 0.018 0.000 0.822 473 P CB 0.410 32.124 31.700 0.022 0.000 0.784 474 K N -1.785 118.660 120.400 0.076 0.000 2.155 474 K HA -0.142 4.178 4.320 0.000 0.000 0.203 474 K C 2.175 178.827 176.600 0.086 0.000 1.052 474 K CA 0.988 57.343 56.287 0.112 0.000 0.948 474 K CB -0.505 32.136 32.500 0.236 0.000 0.728 474 K HN 0.280 nan 8.250 nan 0.000 0.448 475 Y N 0.900 121.039 120.300 -0.269 0.000 2.163 475 Y HA -0.265 4.285 4.550 0.000 0.000 0.288 475 Y C 2.269 177.966 175.900 -0.340 0.000 1.136 475 Y CA 0.934 58.698 58.100 -0.561 0.000 1.147 475 Y CB 0.069 37.881 38.460 -1.079 0.000 0.987 475 Y HN 0.061 nan 8.280 nan 0.000 0.509 476 A N 0.307 123.093 122.820 -0.057 0.000 1.930 476 A HA -0.180 4.140 4.320 0.000 0.000 0.217 476 A C 1.924 179.458 177.584 -0.085 0.000 1.175 476 A CA 1.682 53.686 52.037 -0.054 0.000 0.627 476 A CB -0.629 18.365 19.000 -0.009 0.000 0.815 476 A HN 0.625 nan 8.150 nan 0.000 0.443 477 E N -0.646 119.500 120.200 -0.091 0.000 2.077 477 E HA -0.124 4.227 4.350 0.000 0.000 0.193 477 E C 2.159 178.638 176.600 -0.201 0.000 0.989 477 E CA 0.807 57.145 56.400 -0.105 0.000 0.800 477 E CB -0.335 29.327 29.700 -0.064 0.000 0.746 477 E HN 0.612 nan 8.360 nan 0.000 0.452 478 G N 0.745 109.289 108.800 -0.427 0.000 2.418 478 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 478 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 478 G C 1.723 176.328 174.900 -0.491 0.000 1.158 478 G CA 0.693 45.263 45.100 -0.882 0.000 0.771 478 G HN 0.119 nan 8.290 nan 0.000 0.545 479 V N 0.721 120.441 119.914 -0.323 0.000 2.358 479 V HA -0.110 4.010 4.120 0.000 0.000 0.246 479 V C 2.651 178.704 176.094 -0.069 0.000 1.047 479 V CA 2.165 64.395 62.300 -0.117 0.000 1.035 479 V CB -0.372 31.325 31.823 -0.209 0.000 0.658 479 V HN 0.422 nan 8.190 nan 0.000 0.452 480 K N 0.406 120.759 120.400 -0.077 0.000 2.063 480 K HA -0.271 4.050 4.320 0.000 0.000 0.208 480 K C 2.275 178.855 176.600 -0.034 0.000 1.048 480 K CA 1.969 58.229 56.287 -0.045 0.000 0.928 480 K CB -0.159 32.315 32.500 -0.044 0.000 0.713 480 K HN 0.380 nan 8.250 nan 0.000 0.442 481 K N -0.175 120.196 120.400 -0.047 0.000 2.057 481 K HA -0.102 4.218 4.320 0.000 0.000 0.206 481 K C 1.940 178.544 176.600 0.008 0.000 1.050 481 K CA 1.187 57.458 56.287 -0.026 0.000 0.935 481 K CB -0.137 32.342 32.500 -0.035 0.000 0.715 481 K HN 0.225 nan 8.250 nan 0.000 0.439 482 A N 1.257 124.099 122.820 0.037 0.000 1.930 482 A HA -0.122 4.198 4.320 0.000 0.000 0.217 482 A C 2.024 179.711 177.584 0.171 0.000 1.175 482 A CA 1.194 53.310 52.037 0.131 0.000 0.627 482 A CB -0.585 18.518 19.000 0.172 0.000 0.815 482 A HN 0.397 nan 8.150 nan 0.000 0.443 483 L N 0.211 121.479 121.223 0.075 0.000 2.012 483 L HA -0.202 4.138 4.340 0.000 0.000 0.210 483 L C 2.099 178.988 176.870 0.031 0.000 1.073 483 L CA 2.686 57.549 54.840 0.038 0.000 0.748 483 L CB -0.724 41.325 42.059 -0.017 0.000 0.891 483 L HN 0.520 nan 8.230 nan 0.000 0.431 484 E N -0.564 119.641 120.200 0.008 0.000 2.110 484 E HA -0.270 4.080 4.350 0.000 0.000 0.193 484 E C 2.172 178.760 176.600 -0.020 0.000 0.988 484 E CA 1.380 57.772 56.400 -0.012 0.000 0.804 484 E CB -0.180 29.508 29.700 -0.020 0.000 0.745 484 E HN 0.489 nan 8.360 nan 0.000 0.458 485 K N 0.217 120.604 120.400 -0.023 0.000 2.097 485 K HA -0.176 4.144 4.320 0.000 0.000 0.206 485 K C 1.837 178.342 176.600 -0.158 0.000 1.049 485 K CA 1.263 57.493 56.287 -0.095 0.000 0.933 485 K CB 0.018 32.444 32.500 -0.123 0.000 0.717 485 K HN 0.276 nan 8.250 nan 0.000 0.442 486 H N 0.096 119.140 119.070 -0.044 0.000 2.482 486 H HA 0.013 4.569 4.556 0.000 0.000 0.286 486 H C 1.962 177.232 175.328 -0.095 0.000 1.017 486 H CA 0.806 56.815 56.048 -0.065 0.000 1.322 486 H CB 0.415 30.135 29.762 -0.070 0.000 1.426 486 H HN 0.387 nan 8.280 nan 0.000 0.546 487 Q N 0.891 120.697 119.800 0.010 0.000 2.050 487 Q HA -0.119 4.222 4.340 0.000 0.000 0.202 487 Q C 2.322 178.296 176.000 -0.043 0.000 0.980 487 Q CA 1.018 56.798 55.803 -0.039 0.000 0.840 487 Q CB 0.159 28.873 28.738 -0.040 0.000 0.898 487 Q HN 0.245 nan 8.270 nan 0.000 0.424 488 K N 0.599 120.972 120.400 -0.044 0.000 2.103 488 K HA -0.135 4.185 4.320 0.000 0.000 0.207 488 K C 1.931 178.501 176.600 -0.051 0.000 1.048 488 K CA 1.202 57.461 56.287 -0.047 0.000 0.930 488 K CB -0.029 32.440 32.500 -0.052 0.000 0.716 488 K HN 0.223 nan 8.250 nan 0.000 0.444 489 M N 0.392 119.954 119.600 -0.064 0.000 2.446 489 M HA -0.135 4.345 4.480 0.000 0.000 0.263 489 M C 1.877 178.158 176.300 -0.032 0.000 1.066 489 M CA 1.269 56.535 55.300 -0.057 0.000 1.087 489 M CB 0.043 32.595 32.600 -0.080 0.000 1.406 489 M HN 0.272 nan 8.290 nan 0.000 0.459 490 M N -0.772 118.806 119.600 -0.037 0.000 2.306 490 M HA 0.302 4.782 4.480 0.000 0.000 0.292 490 M C -0.316 175.966 176.300 -0.031 0.000 1.018 490 M CA -0.103 55.176 55.300 -0.036 0.000 1.007 490 M CB 0.543 33.103 32.600 -0.067 0.000 1.510 490 M HN -0.117 nan 8.290 nan 0.000 0.537 491 K N 0.000 120.383 120.400 -0.028 0.000 2.780 491 K HA 0.000 4.320 4.320 0.000 0.000 0.191 491 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 491 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 491 K HN 0.000 nan 8.250 nan 0.000 0.543