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 1ako_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFVSFNING LRARPHQLEA IVEKHQPDVI GLQETKVHDD MFPLEEVAKL DATA SEQUENCE GYNVFYHGQK GHYGVALLTK ETPIAVRRGF PGDDEEAQRR IIMAEIPSLL DATA SEQUENCE GNVTVINGYF PQGESRDHPI KFPAKAQFYQ NLQNYLETEL KRDNPVLIMG DATA SEQUENCE DMNISPTDLD IGIGEENRKR WLRTGKCSFL PEEREWMDRL MSWGLVDTFR DATA SEQUENCE HANPQTADRF SWFDYRSKGF DDNRGLRIDL LLASQPLAEC CVETGIDYEI DATA SEQUENCE RSMEKPSDHA PVWATFRR 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 0.000 176.460 176.300 0.266 0.000 1.140 1 M CA 0.000 55.399 55.300 0.164 0.000 0.988 1 M CB 0.000 32.712 32.600 0.186 0.000 1.302 2 K N 3.855 124.318 120.400 0.105 0.000 2.185 2 K HA 0.712 5.033 4.320 0.001 0.000 0.269 2 K C -1.944 174.701 176.600 0.076 0.000 0.987 2 K CA -0.290 56.122 56.287 0.208 0.000 0.865 2 K CB 1.095 33.686 32.500 0.151 0.000 1.090 2 K HN 0.512 nan 8.250 nan 0.000 0.450 3 F N 2.710 122.833 119.950 0.288 0.000 2.495 3 F HA 0.432 4.960 4.527 0.002 0.000 0.327 3 F C -0.427 175.511 175.800 0.231 0.000 1.103 3 F CA -0.822 57.334 58.000 0.259 0.000 0.949 3 F CB 2.076 41.267 39.000 0.317 0.000 1.142 3 F HN 0.060 nan 8.300 nan 0.000 0.457 4 V N 1.797 121.911 119.914 0.333 0.000 2.588 4 V HA 0.558 4.678 4.120 0.001 0.000 0.304 4 V C -0.676 175.564 176.094 0.243 0.000 1.042 4 V CA -0.726 61.717 62.300 0.238 0.000 0.877 4 V CB 2.014 33.878 31.823 0.069 0.000 0.996 4 V HN 0.755 nan 8.190 nan 0.000 0.425 5 S N 4.250 120.099 115.700 0.248 0.000 2.482 5 S HA 0.846 5.317 4.470 0.001 0.000 0.303 5 S C -1.495 173.286 174.600 0.303 0.000 1.091 5 S CA -0.385 57.962 58.200 0.244 0.000 1.057 5 S CB 0.983 64.316 63.200 0.221 0.000 1.031 5 S HN 0.629 nan 8.310 nan 0.000 0.485 6 F N 5.401 125.383 119.950 0.053 0.000 2.630 6 F HA 0.429 4.955 4.527 -0.000 0.000 0.325 6 F C -0.968 174.799 175.800 -0.055 0.000 1.184 6 F CA -1.181 56.830 58.000 0.020 0.000 1.011 6 F CB 1.360 40.371 39.000 0.017 0.000 1.268 6 F HN 0.608 nan 8.300 nan 0.000 0.480 7 N N 6.836 125.330 118.700 -0.343 0.000 2.439 7 N HA 0.105 4.846 4.740 0.001 0.000 0.243 7 N C 0.789 175.698 175.510 -1.002 0.000 1.088 7 N CA 0.141 52.799 53.050 -0.654 0.000 0.940 7 N CB 0.567 38.484 38.487 -0.951 0.000 1.180 7 N HN 0.968 nan 8.380 nan 0.000 0.505 8 I N 3.202 123.141 120.570 -1.053 0.000 2.928 8 I HA -0.093 4.077 4.170 0.001 0.000 0.266 8 I C 0.203 176.042 176.117 -0.462 0.000 1.234 8 I CA 0.237 60.896 61.300 -1.068 0.000 1.483 8 I CB -0.174 37.434 38.000 -0.654 0.000 1.097 8 I HN 0.634 nan 8.210 nan 0.000 0.455 9 N N 2.169 120.655 118.700 -0.356 0.000 2.667 9 N HA -0.184 4.556 4.740 0.001 0.000 0.263 9 N C -0.092 175.357 175.510 -0.102 0.000 1.038 9 N CA 1.104 54.056 53.050 -0.164 0.000 0.749 9 N CB -1.247 37.236 38.487 -0.007 0.000 0.892 9 N HN 0.714 nan 8.380 nan 0.000 0.546 10 G N 0.306 109.023 108.800 -0.138 0.000 2.698 10 G HA2 -0.103 3.857 3.960 0.001 0.000 0.360 10 G HA3 -0.103 3.857 3.960 0.001 0.000 0.360 10 G C 0.601 175.439 174.900 -0.104 0.000 1.005 10 G CA -0.014 45.026 45.100 -0.100 0.000 1.293 10 G HN 0.760 nan 8.290 nan 0.000 0.590 11 L N 1.641 122.786 121.223 -0.131 0.000 2.042 11 L HA 0.073 4.414 4.340 0.001 0.000 0.210 11 L C 2.637 179.430 176.870 -0.129 0.000 1.076 11 L CA 2.618 57.371 54.840 -0.145 0.000 0.749 11 L CB -0.298 41.641 42.059 -0.200 0.000 0.893 11 L HN 0.591 nan 8.230 nan 0.000 0.432 12 R N -0.830 119.594 120.500 -0.127 0.000 2.235 12 R HA 0.051 4.392 4.340 0.001 0.000 0.213 12 R C 1.990 178.262 176.300 -0.047 0.000 1.059 12 R CA 0.803 56.841 56.100 -0.104 0.000 0.997 12 R CB -0.316 29.919 30.300 -0.107 0.000 0.884 12 R HN 0.520 nan 8.270 nan 0.000 0.462 13 A N 0.883 123.687 122.820 -0.027 0.000 2.123 13 A HA 0.003 4.324 4.320 0.001 0.000 0.214 13 A C 1.002 178.646 177.584 0.101 0.000 1.152 13 A CA 0.494 52.540 52.037 0.015 0.000 0.728 13 A CB 0.219 19.223 19.000 0.006 0.000 0.814 13 A HN 0.148 nan 8.150 nan 0.000 0.464 14 R N -0.472 120.086 120.500 0.096 0.000 2.795 14 R HA 0.163 4.503 4.340 0.001 0.000 0.320 14 R C -2.120 174.234 176.300 0.091 0.000 1.223 14 R CA -1.219 54.986 56.100 0.174 0.000 1.305 14 R CB 0.600 30.926 30.300 0.045 0.000 1.318 14 R HN 0.270 nan 8.270 nan 0.000 0.636 15 P HA -0.225 nan 4.420 nan 0.000 0.219 15 P C 0.783 178.133 177.300 0.084 0.000 1.146 15 P CA 1.454 64.591 63.100 0.061 0.000 0.808 15 P CB 0.112 31.837 31.700 0.042 0.000 0.779 16 H N -0.620 118.458 119.070 0.014 0.000 2.387 16 H HA -0.031 4.525 4.556 0.000 0.000 0.299 16 H C 2.092 177.437 175.328 0.028 0.000 1.090 16 H CA 0.834 56.892 56.048 0.017 0.000 1.332 16 H CB -0.975 28.796 29.762 0.014 0.000 1.386 16 H HN 0.140 nan 8.280 nan 0.000 0.516 17 Q N 0.102 119.606 119.800 -0.493 0.000 2.123 17 Q HA -0.051 4.289 4.340 0.001 0.000 0.199 17 Q C 2.255 178.189 176.000 -0.111 0.000 0.966 17 Q CA 0.959 56.590 55.803 -0.286 0.000 0.845 17 Q CB 0.019 28.631 28.738 -0.210 0.000 0.907 17 Q HN 0.397 nan 8.270 nan 0.000 0.439 18 L N 1.489 122.697 121.223 -0.025 0.000 2.046 18 L HA -0.175 4.166 4.340 0.001 0.000 0.208 18 L C 1.810 178.666 176.870 -0.022 0.000 1.077 18 L CA 1.859 56.701 54.840 0.004 0.000 0.747 18 L CB -0.327 41.739 42.059 0.012 0.000 0.896 18 L HN 0.131 nan 8.230 nan 0.000 0.432 19 E N -0.477 119.718 120.200 -0.009 0.000 2.077 19 E HA -0.209 4.141 4.350 0.001 0.000 0.193 19 E C 2.172 178.770 176.600 -0.004 0.000 0.989 19 E CA 1.093 57.498 56.400 0.009 0.000 0.800 19 E CB -0.312 29.404 29.700 0.027 0.000 0.746 19 E HN 0.655 nan 8.360 nan 0.000 0.452 20 A N 1.307 124.111 122.820 -0.026 0.000 1.902 20 A HA -0.192 4.128 4.320 0.001 0.000 0.217 20 A C 2.183 179.739 177.584 -0.047 0.000 1.181 20 A CA 1.157 53.170 52.037 -0.040 0.000 0.623 20 A CB -0.616 18.351 19.000 -0.056 0.000 0.818 20 A HN 0.142 nan 8.150 nan 0.000 0.443 21 I N -0.555 119.979 120.570 -0.060 0.000 2.179 21 I HA -0.228 3.942 4.170 0.001 0.000 0.242 21 I C 2.373 178.505 176.117 0.025 0.000 1.088 21 I CA 1.217 62.505 61.300 -0.020 0.000 1.357 21 I CB -0.334 37.609 38.000 -0.096 0.000 1.051 21 I HN 0.166 nan 8.210 nan 0.000 0.409 22 V N 0.580 120.504 119.914 0.015 0.000 2.295 22 V HA -0.278 3.842 4.120 0.001 0.000 0.246 22 V C 2.387 178.509 176.094 0.046 0.000 1.049 22 V CA 1.907 64.249 62.300 0.071 0.000 1.024 22 V CB -0.618 31.275 31.823 0.117 0.000 0.648 22 V HN 0.421 nan 8.190 nan 0.000 0.447 23 E N -0.117 120.089 120.200 0.010 0.000 2.031 23 E HA -0.280 4.070 4.350 0.001 0.000 0.193 23 E C 2.330 178.887 176.600 -0.071 0.000 0.994 23 E CA 1.604 57.992 56.400 -0.019 0.000 0.800 23 E CB -0.157 29.530 29.700 -0.022 0.000 0.752 23 E HN 0.496 nan 8.360 nan 0.000 0.447 24 K N -0.121 120.205 120.400 -0.124 0.000 2.057 24 K HA -0.153 4.168 4.320 0.001 0.000 0.206 24 K C 1.635 177.977 176.600 -0.430 0.000 1.050 24 K CA 1.485 57.602 56.287 -0.283 0.000 0.935 24 K CB 0.029 32.312 32.500 -0.362 0.000 0.715 24 K HN 0.172 nan 8.250 nan 0.000 0.439 25 H N -0.378 118.590 119.070 -0.170 0.000 2.639 25 H HA 0.194 4.750 4.556 0.001 0.000 0.267 25 H C -0.211 175.054 175.328 -0.105 0.000 0.958 25 H CA -0.014 55.907 56.048 -0.211 0.000 1.221 25 H CB 0.735 30.315 29.762 -0.303 0.000 1.446 25 H HN 0.103 nan 8.280 nan 0.000 0.512 26 Q N 0.800 120.634 119.800 0.058 0.000 2.439 26 Q HA -0.133 4.208 4.340 0.001 0.000 0.325 26 Q C -2.414 173.652 176.000 0.109 0.000 1.372 26 Q CA 0.434 56.285 55.803 0.079 0.000 0.909 26 Q CB -1.479 27.273 28.738 0.024 0.000 1.167 26 Q HN 0.514 nan 8.270 nan 0.000 0.418 27 P HA 0.120 nan 4.420 nan 0.000 0.277 27 P C 0.371 177.770 177.300 0.164 0.000 1.240 27 P CA -0.241 62.931 63.100 0.120 0.000 0.798 27 P CB 0.803 32.555 31.700 0.087 0.000 0.979 28 D N 0.051 120.476 120.400 0.041 0.000 2.194 28 D HA 0.037 4.677 4.640 0.001 0.000 0.204 28 D C 0.281 176.598 176.300 0.029 0.000 0.964 28 D CA 1.258 55.261 54.000 0.005 0.000 0.846 28 D CB 0.461 41.191 40.800 -0.117 0.000 0.962 28 D HN 0.125 nan 8.370 nan 0.000 0.490 29 V N 1.539 121.405 119.914 -0.079 0.000 2.686 29 V HA 0.378 4.498 4.120 0.001 0.000 0.306 29 V C -0.484 175.645 176.094 0.058 0.000 1.065 29 V CA -0.675 61.608 62.300 -0.029 0.000 0.894 29 V CB 2.747 34.453 31.823 -0.196 0.000 1.004 29 V HN -0.096 nan 8.190 nan 0.000 0.424 30 I N 3.285 123.889 120.570 0.058 0.000 2.447 30 I HA 0.649 4.820 4.170 0.001 0.000 0.287 30 I C 0.517 176.699 176.117 0.109 0.000 1.023 30 I CA -0.429 60.905 61.300 0.056 0.000 1.083 30 I CB 2.140 40.087 38.000 -0.088 0.000 1.245 30 I HN 0.742 nan 8.210 nan 0.000 0.434 31 G N 7.297 116.195 108.800 0.163 0.000 2.370 31 G HA2 0.702 4.662 3.960 0.001 0.000 0.317 31 G HA3 0.702 4.662 3.960 0.001 0.000 0.317 31 G C -0.789 174.191 174.900 0.134 0.000 1.162 31 G CA -0.391 44.803 45.100 0.158 0.000 0.922 31 G HN 0.403 nan 8.290 nan 0.000 0.454 32 L N 1.614 122.895 121.223 0.097 0.000 2.331 32 L HA 0.599 4.939 4.340 0.001 0.000 0.275 32 L C -0.248 176.606 176.870 -0.027 0.000 1.022 32 L CA -0.932 53.928 54.840 0.032 0.000 0.812 32 L CB 2.194 44.273 42.059 0.034 0.000 1.257 32 L HN 0.423 nan 8.230 nan 0.000 0.435 33 Q N 0.370 120.072 119.800 -0.164 0.000 2.423 33 Q HA 0.349 4.689 4.340 0.001 0.000 0.278 33 Q C -0.876 174.833 176.000 -0.485 0.000 1.097 33 Q CA -0.845 54.781 55.803 -0.294 0.000 0.809 33 Q CB 1.874 30.411 28.738 -0.334 0.000 1.391 33 Q HN 0.483 nan 8.270 nan 0.000 0.428 34 E N 0.107 119.926 120.200 -0.635 0.000 2.252 34 E HA -0.263 4.088 4.350 0.001 0.000 0.218 34 E C 0.037 176.470 176.600 -0.278 0.000 1.253 34 E CA 0.637 56.720 56.400 -0.529 0.000 0.705 34 E CB -0.721 28.578 29.700 -0.668 0.000 1.172 34 E HN 0.840 nan 8.360 nan 0.000 0.369 35 T N -1.896 112.561 114.554 -0.162 0.000 2.951 35 T HA -0.098 4.253 4.350 0.001 0.000 0.268 35 T C 0.968 175.615 174.700 -0.088 0.000 1.073 35 T CA 0.888 62.929 62.100 -0.098 0.000 1.134 35 T CB -0.102 68.779 68.868 0.021 0.000 0.884 35 T HN 0.431 nan 8.240 nan 0.000 0.479 36 K N 0.127 120.481 120.400 -0.078 0.000 3.016 36 K HA -0.118 4.203 4.320 0.001 0.000 0.262 36 K C -0.483 176.081 176.600 -0.060 0.000 1.043 36 K CA 0.394 56.624 56.287 -0.093 0.000 0.761 36 K CB -2.111 30.305 32.500 -0.140 0.000 1.230 36 K HN 0.476 nan 8.250 nan 0.000 0.485 37 V N 0.192 120.102 119.914 -0.006 0.000 2.735 37 V HA 0.326 4.447 4.120 0.001 0.000 0.310 37 V C -0.450 175.705 176.094 0.102 0.000 1.061 37 V CA -0.958 61.364 62.300 0.036 0.000 0.913 37 V CB 1.693 33.519 31.823 0.004 0.000 1.005 37 V HN 0.340 nan 8.190 nan 0.000 0.428 38 H N 3.809 122.898 119.070 0.032 0.000 2.707 38 H HA 0.225 4.782 4.556 0.001 0.000 0.359 38 H C 0.825 176.229 175.328 0.127 0.000 1.113 38 H CA 0.464 56.542 56.048 0.050 0.000 1.422 38 H CB 1.211 30.992 29.762 0.032 0.000 1.443 38 H HN 0.817 nan 8.280 nan 0.000 0.591 39 D N 2.768 123.157 120.400 -0.018 0.000 2.133 39 D HA -0.187 4.453 4.640 0.001 0.000 0.195 39 D C 1.186 177.721 176.300 0.392 0.000 0.997 39 D CA 1.509 55.670 54.000 0.268 0.000 0.840 39 D CB -0.054 40.807 40.800 0.103 0.000 0.947 39 D HN 0.665 nan 8.370 nan 0.000 0.452 40 D N -0.488 120.213 120.400 0.502 0.000 2.218 40 D HA -0.101 4.539 4.640 0.001 0.000 0.204 40 D C 1.611 178.038 176.300 0.212 0.000 0.976 40 D CA 0.660 54.849 54.000 0.315 0.000 0.853 40 D CB -0.018 40.916 40.800 0.223 0.000 0.939 40 D HN 0.248 nan 8.370 nan 0.000 0.481 41 M N -0.510 119.222 119.600 0.222 0.000 2.428 41 M HA 0.117 4.598 4.480 0.001 0.000 0.239 41 M C 0.276 176.615 176.300 0.066 0.000 1.121 41 M CA -0.448 54.916 55.300 0.106 0.000 1.019 41 M CB -0.709 31.932 32.600 0.068 0.000 1.485 41 M HN -0.150 nan 8.290 nan 0.000 0.484 42 F N 5.275 125.193 119.950 -0.053 0.000 2.572 42 F HA 0.125 4.653 4.527 0.002 0.000 0.370 42 F C -1.290 174.391 175.800 -0.200 0.000 1.103 42 F CA -1.459 56.402 58.000 -0.233 0.000 1.286 42 F CB 0.620 39.238 39.000 -0.635 0.000 1.105 42 F HN 0.010 nan 8.300 nan 0.000 0.583 43 P HA -0.023 nan 4.420 nan 0.000 0.231 43 P C 0.799 178.014 177.300 -0.141 0.000 1.756 43 P CA 0.138 63.026 63.100 -0.353 0.000 0.990 43 P CB 0.259 31.701 31.700 -0.430 0.000 1.973 44 L N 2.093 123.368 121.223 0.086 0.000 1.989 44 L HA -0.184 4.157 4.340 0.001 0.000 0.211 44 L C 2.301 179.237 176.870 0.110 0.000 1.071 44 L CA 2.083 57.033 54.840 0.183 0.000 0.749 44 L CB -0.844 41.330 42.059 0.191 0.000 0.890 44 L HN 0.110 nan 8.230 nan 0.000 0.431 45 E N -0.839 119.400 120.200 0.065 0.000 2.077 45 E HA -0.257 4.094 4.350 0.001 0.000 0.193 45 E C 2.005 178.629 176.600 0.041 0.000 0.989 45 E CA 1.463 57.893 56.400 0.051 0.000 0.800 45 E CB -0.057 29.662 29.700 0.032 0.000 0.746 45 E HN 0.537 nan 8.360 nan 0.000 0.452 46 E N 0.237 120.444 120.200 0.011 0.000 2.051 46 E HA -0.158 4.193 4.350 0.001 0.000 0.192 46 E C 2.118 178.738 176.600 0.034 0.000 0.991 46 E CA 0.966 57.367 56.400 0.001 0.000 0.799 46 E CB -0.125 29.545 29.700 -0.049 0.000 0.748 46 E HN 0.032 nan 8.360 nan 0.000 0.449 47 V N 0.879 120.822 119.914 0.048 0.000 2.427 47 V HA -0.251 3.870 4.120 0.001 0.000 0.248 47 V C 2.178 178.373 176.094 0.169 0.000 1.051 47 V CA 1.715 64.085 62.300 0.117 0.000 1.048 47 V CB -0.775 31.154 31.823 0.175 0.000 0.666 47 V HN 0.356 nan 8.190 nan 0.000 0.456 48 A N -0.631 122.271 122.820 0.136 0.000 1.902 48 A HA -0.209 4.111 4.320 0.001 0.000 0.217 48 A C 2.302 179.942 177.584 0.093 0.000 1.181 48 A CA 1.678 53.787 52.037 0.119 0.000 0.623 48 A CB -0.462 18.595 19.000 0.095 0.000 0.818 48 A HN 0.331 nan 8.150 nan 0.000 0.443 49 K N -0.121 120.325 120.400 0.077 0.000 2.147 49 K HA 0.000 4.321 4.320 0.001 0.000 0.205 49 K C 1.642 178.286 176.600 0.073 0.000 1.049 49 K CA 1.014 57.337 56.287 0.059 0.000 0.936 49 K CB -0.527 31.999 32.500 0.044 0.000 0.722 49 K HN 0.572 nan 8.250 nan 0.000 0.446 50 L N -0.625 120.672 121.223 0.122 0.000 2.551 50 L HA -0.024 4.317 4.340 0.001 0.000 0.228 50 L C 1.051 178.022 176.870 0.168 0.000 1.153 50 L CA 0.726 55.674 54.840 0.181 0.000 0.851 50 L CB -0.175 42.041 42.059 0.261 0.000 0.959 50 L HN 0.407 nan 8.230 nan 0.000 0.451 51 G N -1.324 107.523 108.800 0.079 0.000 2.130 51 G HA2 -0.279 3.681 3.960 0.001 0.000 0.216 51 G HA3 -0.279 3.681 3.960 0.001 0.000 0.216 51 G C -0.292 174.451 174.900 -0.262 0.000 0.999 51 G CA -0.528 44.509 45.100 -0.105 0.000 0.686 51 G HN 0.244 nan 8.290 nan 0.000 0.515 52 Y N 0.357 120.688 120.300 0.052 0.000 2.485 52 Y HA 0.567 5.116 4.550 -0.001 0.000 0.345 52 Y C 0.588 176.537 175.900 0.082 0.000 0.998 52 Y CA -1.173 56.965 58.100 0.064 0.000 1.059 52 Y CB 1.232 39.737 38.460 0.076 0.000 1.234 52 Y HN 0.047 nan 8.280 nan 0.000 0.461 53 N N 0.929 119.769 118.700 0.234 0.000 2.513 53 N HA 0.447 5.188 4.740 0.001 0.000 0.274 53 N C -1.392 174.261 175.510 0.238 0.000 1.189 53 N CA -0.156 53.007 53.050 0.189 0.000 0.975 53 N CB 2.121 40.691 38.487 0.138 0.000 1.157 53 N HN 0.408 nan 8.380 nan 0.000 0.465 54 V N 2.189 122.241 119.914 0.230 0.000 2.851 54 V HA 0.539 4.659 4.120 0.001 0.000 0.307 54 V C -1.852 174.409 176.094 0.278 0.000 1.129 54 V CA -0.743 61.706 62.300 0.248 0.000 0.932 54 V CB 1.810 33.780 31.823 0.246 0.000 1.024 54 V HN 0.559 nan 8.190 nan 0.000 0.426 55 F N 8.128 128.128 119.950 0.083 0.000 2.529 55 F HA 0.915 5.443 4.527 0.001 0.000 0.320 55 F C -0.989 174.797 175.800 -0.023 0.000 1.118 55 F CA -0.448 57.529 58.000 -0.037 0.000 0.915 55 F CB 1.680 40.641 39.000 -0.064 0.000 1.161 55 F HN 0.659 nan 8.300 nan 0.000 0.445 56 Y N 2.599 122.469 120.300 -0.716 0.000 2.656 56 Y HA 0.629 5.181 4.550 0.002 0.000 0.334 56 Y C -1.756 173.888 175.900 -0.426 0.000 1.179 56 Y CA -1.319 56.474 58.100 -0.512 0.000 1.050 56 Y CB 1.284 39.241 38.460 -0.839 0.000 1.308 56 Y HN 0.752 nan 8.280 nan 0.000 0.456 57 H N -0.117 118.837 119.070 -0.193 0.000 3.140 57 H HA 0.586 5.143 4.556 0.001 0.000 0.336 57 H C -1.274 174.052 175.328 -0.004 0.000 1.142 57 H CA -0.220 55.726 56.048 -0.171 0.000 1.308 57 H CB 1.910 31.533 29.762 -0.232 0.000 1.970 57 H HN 1.349 nan 8.280 nan 0.000 0.521 58 G N 2.277 110.793 108.800 -0.474 0.000 2.561 58 G HA2 0.385 4.345 3.960 0.001 0.000 0.310 58 G HA3 0.385 4.345 3.960 0.001 0.000 0.310 58 G C -1.863 172.833 174.900 -0.339 0.000 1.292 58 G CA -0.687 44.248 45.100 -0.276 0.000 0.811 58 G HN 0.694 nan 8.290 nan 0.000 0.482 59 Q N -0.849 118.874 119.800 -0.128 0.000 2.501 59 Q HA 0.590 4.931 4.340 0.001 0.000 0.288 59 Q C -0.793 175.218 176.000 0.017 0.000 1.051 59 Q CA -1.054 54.701 55.803 -0.080 0.000 0.788 59 Q CB 2.242 30.974 28.738 -0.010 0.000 1.469 59 Q HN 0.526 nan 8.270 nan 0.000 0.416 60 K N 0.109 120.575 120.400 0.110 0.000 2.453 60 K HA 0.154 4.475 4.320 0.001 0.000 0.280 60 K C 0.813 177.390 176.600 -0.037 0.000 1.045 60 K CA 1.617 57.945 56.287 0.067 0.000 1.059 60 K CB -0.505 32.049 32.500 0.090 0.000 0.901 60 K HN 0.903 nan 8.250 nan 0.000 0.475 61 G N 3.260 111.978 108.800 -0.137 0.000 2.196 61 G HA2 -0.255 3.705 3.960 0.001 0.000 0.268 61 G HA3 -0.255 3.705 3.960 0.001 0.000 0.268 61 G C -0.239 174.244 174.900 -0.695 0.000 0.975 61 G CA 0.509 45.396 45.100 -0.355 0.000 0.648 61 G HN 0.790 nan 8.290 nan 0.000 0.538 62 H N -1.750 117.178 119.070 -0.236 0.000 2.930 62 H HA 0.485 5.042 4.556 0.002 0.000 0.371 62 H C 0.924 175.997 175.328 -0.425 0.000 1.169 62 H CA -0.225 55.524 56.048 -0.499 0.000 1.157 62 H CB 1.178 30.398 29.762 -0.902 0.000 1.789 62 H HN 0.233 nan 8.280 nan 0.000 0.547 63 Y N -0.089 120.340 120.300 0.215 0.000 2.822 63 Y HA -0.172 4.378 4.550 0.001 0.000 0.451 63 Y C 1.309 177.246 175.900 0.062 0.000 1.167 63 Y CA 1.008 59.240 58.100 0.220 0.000 2.436 63 Y CB -1.669 36.886 38.460 0.158 0.000 1.199 63 Y HN 1.177 nan 8.280 nan 0.000 0.647 64 G N -1.420 107.538 108.800 0.263 0.000 3.067 64 G HA2 0.525 4.486 3.960 0.001 0.000 0.686 64 G HA3 0.525 4.486 3.960 0.001 0.000 0.686 64 G C -1.140 173.803 174.900 0.072 0.000 1.119 64 G CA -0.248 44.914 45.100 0.104 0.000 0.790 64 G HN 1.859 nan 8.290 nan 0.000 0.605 65 V N -0.648 119.321 119.914 0.091 0.000 3.078 65 V HA 1.087 5.207 4.120 0.001 0.000 0.311 65 V C 0.288 176.457 176.094 0.126 0.000 1.138 65 V CA -0.434 61.919 62.300 0.088 0.000 1.007 65 V CB 1.597 33.474 31.823 0.091 0.000 1.045 65 V HN 2.797 nan 8.190 nan 0.000 0.432 66 A N 2.361 125.263 122.820 0.137 0.000 2.574 66 A HA 0.889 5.210 4.320 0.001 0.000 0.297 66 A C -1.829 175.853 177.584 0.163 0.000 1.062 66 A CA -0.538 51.600 52.037 0.168 0.000 0.686 66 A CB 1.923 21.073 19.000 0.249 0.000 1.285 66 A HN 1.652 nan 8.150 nan 0.000 0.403 67 L N 1.967 123.302 121.223 0.186 0.000 2.372 67 L HA 0.727 5.068 4.340 0.001 0.000 0.274 67 L C -1.746 175.229 176.870 0.176 0.000 0.988 67 L CA -0.365 54.578 54.840 0.172 0.000 0.833 67 L CB 1.259 43.420 42.059 0.171 0.000 1.236 67 L HN 0.574 nan 8.230 nan 0.000 0.410 68 L N 4.400 125.701 121.223 0.130 0.000 2.282 68 L HA 0.762 5.103 4.340 0.001 0.000 0.288 68 L C 0.209 177.205 176.870 0.210 0.000 1.033 68 L CA -0.003 54.915 54.840 0.131 0.000 0.807 68 L CB 1.828 43.821 42.059 -0.110 0.000 1.209 68 L HN 0.748 nan 8.230 nan 0.000 0.423 69 T N -1.425 113.316 114.554 0.310 0.000 2.886 69 T HA 0.436 4.787 4.350 0.001 0.000 0.292 69 T C 0.630 175.470 174.700 0.234 0.000 1.012 69 T CA -0.922 61.334 62.100 0.260 0.000 0.982 69 T CB 1.743 70.692 68.868 0.134 0.000 1.018 69 T HN 0.489 nan 8.240 nan 0.000 0.451 70 K N 0.521 120.986 120.400 0.108 0.000 2.062 70 K HA 0.045 4.366 4.320 0.001 0.000 0.205 70 K C 0.775 177.350 176.600 -0.042 0.000 1.051 70 K CA 0.869 57.094 56.287 -0.103 0.000 0.941 70 K CB 0.160 32.559 32.500 -0.169 0.000 0.719 70 K HN 0.625 nan 8.250 nan 0.000 0.440 71 E N 1.087 121.284 120.200 -0.005 0.000 2.280 71 E HA 0.065 4.415 4.350 0.001 0.000 0.264 71 E C -0.249 176.364 176.600 0.022 0.000 1.064 71 E CA -0.148 56.253 56.400 0.002 0.000 0.900 71 E CB 1.368 31.069 29.700 0.002 0.000 1.123 71 E HN 0.137 nan 8.360 nan 0.000 0.418 72 T N -0.323 114.242 114.554 0.017 0.000 2.832 72 T HA 0.377 4.727 4.350 0.001 0.000 0.296 72 T C -2.082 172.625 174.700 0.013 0.000 0.968 72 T CA -1.541 60.572 62.100 0.021 0.000 1.107 72 T CB 0.871 69.749 68.868 0.016 0.000 0.916 72 T HN 0.155 nan 8.240 nan 0.000 0.517 73 P HA 0.360 nan 4.420 nan 0.000 0.276 73 P C 0.694 177.980 177.300 -0.023 0.000 1.244 73 P CA -0.720 62.373 63.100 -0.011 0.000 0.801 73 P CB 1.211 32.889 31.700 -0.036 0.000 1.006 74 I N -0.034 120.523 120.570 -0.022 0.000 2.406 74 I HA -0.003 4.168 4.170 0.001 0.000 0.249 74 I C 1.175 177.264 176.117 -0.047 0.000 1.122 74 I CA 1.182 62.468 61.300 -0.024 0.000 1.431 74 I CB -0.126 37.867 38.000 -0.011 0.000 1.087 74 I HN 0.410 nan 8.210 nan 0.000 0.424 75 A N -0.213 122.565 122.820 -0.071 0.000 2.589 75 A HA 0.715 5.036 4.320 0.001 0.000 0.296 75 A C -1.443 176.028 177.584 -0.189 0.000 1.062 75 A CA -0.389 51.579 52.037 -0.114 0.000 0.686 75 A CB 1.977 20.929 19.000 -0.080 0.000 1.282 75 A HN -0.136 nan 8.150 nan 0.000 0.404 76 V N 2.117 121.839 119.914 -0.320 0.000 2.969 76 V HA 0.934 5.055 4.120 0.001 0.000 0.304 76 V C -1.149 174.538 176.094 -0.678 0.000 1.192 76 V CA -0.358 61.619 62.300 -0.538 0.000 0.962 76 V CB 2.180 33.540 31.823 -0.772 0.000 1.045 76 V HN 1.582 nan 8.190 nan 0.000 0.428 77 R N 4.292 124.454 120.500 -0.562 0.000 2.734 77 R HA 0.704 5.045 4.340 0.001 0.000 0.271 77 R C -1.375 174.851 176.300 -0.124 0.000 1.021 77 R CA -1.164 54.744 56.100 -0.320 0.000 0.893 77 R CB 1.598 31.780 30.300 -0.197 0.000 1.244 77 R HN 0.764 nan 8.270 nan 0.000 0.464 78 R N 1.129 121.643 120.500 0.022 0.000 2.346 78 R HA 0.683 5.023 4.340 0.001 0.000 0.311 78 R C -0.207 175.990 176.300 -0.171 0.000 0.983 78 R CA -0.150 55.940 56.100 -0.016 0.000 0.880 78 R CB 1.518 31.819 30.300 0.002 0.000 1.100 78 R HN 1.030 nan 8.270 nan 0.000 0.453 79 G N 1.997 110.617 108.800 -0.299 0.000 2.819 79 G HA2 -0.259 3.702 3.960 0.001 0.000 0.682 79 G HA3 -0.259 3.702 3.960 0.001 0.000 0.682 79 G C -0.796 173.793 174.900 -0.518 0.000 1.481 79 G CA -0.599 44.240 45.100 -0.435 0.000 0.904 79 G HN 0.472 nan 8.290 nan 0.000 0.563 80 F N 0.937 120.693 119.950 -0.324 0.000 2.380 80 F HA 0.527 5.055 4.527 0.002 0.000 0.325 80 F C -1.267 174.403 175.800 -0.216 0.000 1.136 80 F CA -1.818 55.953 58.000 -0.382 0.000 1.171 80 F CB 0.438 39.179 39.000 -0.432 0.000 1.230 80 F HN 0.248 nan 8.300 nan 0.000 0.554 81 P HA 0.141 nan 4.420 nan 0.000 0.264 81 P C 0.547 177.861 177.300 0.024 0.000 1.183 81 P CA 1.328 64.448 63.100 0.033 0.000 0.763 81 P CB 0.378 32.123 31.700 0.074 0.000 0.807 82 G N 1.724 110.519 108.800 -0.009 0.000 2.176 82 G HA2 -0.206 3.755 3.960 0.001 0.000 0.253 82 G HA3 -0.206 3.755 3.960 0.001 0.000 0.253 82 G C 0.080 174.961 174.900 -0.031 0.000 0.979 82 G CA -0.242 44.847 45.100 -0.018 0.000 0.641 82 G HN 0.488 nan 8.290 nan 0.000 0.530 83 D N 1.853 122.228 120.400 -0.041 0.000 2.372 83 D HA 0.453 5.093 4.640 0.001 0.000 0.243 83 D C 0.914 177.176 176.300 -0.064 0.000 1.121 83 D CA 0.327 54.289 54.000 -0.064 0.000 0.898 83 D CB 0.827 41.563 40.800 -0.106 0.000 1.202 83 D HN 0.518 nan 8.370 nan 0.000 0.428 84 D N 0.313 120.677 120.400 -0.061 0.000 2.414 84 D HA 0.014 4.654 4.640 0.001 0.000 0.251 84 D C 0.994 177.268 176.300 -0.043 0.000 1.252 84 D CA -0.269 53.703 54.000 -0.047 0.000 0.999 84 D CB 0.627 41.402 40.800 -0.041 0.000 1.093 84 D HN 0.114 nan 8.370 nan 0.000 0.515 85 E N -0.083 120.104 120.200 -0.021 0.000 2.058 85 E HA -0.267 4.084 4.350 0.001 0.000 0.194 85 E C 1.675 178.280 176.600 0.010 0.000 0.997 85 E CA 1.386 57.792 56.400 0.011 0.000 0.801 85 E CB -0.322 29.395 29.700 0.029 0.000 0.746 85 E HN 0.800 nan 8.360 nan 0.000 0.450 86 E N 0.714 120.892 120.200 -0.037 0.000 2.051 86 E HA -0.166 4.185 4.350 0.001 0.000 0.192 86 E C 2.025 178.546 176.600 -0.132 0.000 0.991 86 E CA 1.156 57.487 56.400 -0.116 0.000 0.799 86 E CB -0.070 29.521 29.700 -0.182 0.000 0.748 86 E HN 0.194 nan 8.360 nan 0.000 0.449 87 A N 0.686 123.453 122.820 -0.088 0.000 1.972 87 A HA -0.229 4.092 4.320 0.001 0.000 0.219 87 A C 2.016 179.548 177.584 -0.086 0.000 1.169 87 A CA 1.544 53.540 52.037 -0.068 0.000 0.635 87 A CB -0.484 18.446 19.000 -0.117 0.000 0.810 87 A HN 0.367 nan 8.150 nan 0.000 0.446 88 Q N -0.836 118.933 119.800 -0.053 0.000 2.364 88 Q HA -0.067 4.274 4.340 0.001 0.000 0.207 88 Q C 1.520 177.605 176.000 0.141 0.000 0.970 88 Q CA 0.910 56.707 55.803 -0.010 0.000 0.888 88 Q CB -0.048 28.675 28.738 -0.024 0.000 0.951 88 Q HN 0.628 nan 8.270 nan 0.000 0.469 89 R N -0.341 120.223 120.500 0.106 0.000 2.359 89 R HA 0.158 4.499 4.340 0.001 0.000 0.231 89 R C 1.100 177.444 176.300 0.073 0.000 0.913 89 R CA 0.126 56.278 56.100 0.087 0.000 1.075 89 R CB 0.465 30.797 30.300 0.052 0.000 1.087 89 R HN 0.050 nan 8.270 nan 0.000 0.515 90 R N -0.250 120.262 120.500 0.019 0.000 2.521 90 R HA 0.338 4.679 4.340 0.001 0.000 0.289 90 R C -0.234 176.070 176.300 0.007 0.000 0.936 90 R CA 0.171 56.287 56.100 0.028 0.000 1.089 90 R CB 1.118 31.364 30.300 -0.089 0.000 1.348 90 R HN 0.011 nan 8.270 nan 0.000 0.536 91 I N 1.195 121.715 120.570 -0.083 0.000 2.607 91 I HA 0.409 4.580 4.170 0.001 0.000 0.290 91 I C -0.981 175.017 176.117 -0.199 0.000 1.129 91 I CA -0.717 60.446 61.300 -0.229 0.000 1.042 91 I CB 2.742 40.380 38.000 -0.604 0.000 1.242 91 I HN -0.150 nan 8.210 nan 0.000 0.421 92 I N 5.981 126.465 120.570 -0.145 0.000 2.533 92 I HA 0.514 4.685 4.170 0.001 0.000 0.290 92 I C -0.774 175.258 176.117 -0.142 0.000 1.056 92 I CA -0.545 60.711 61.300 -0.073 0.000 1.057 92 I CB 2.241 40.295 38.000 0.090 0.000 1.240 92 I HN 0.537 nan 8.210 nan 0.000 0.423 93 M N 6.133 125.616 119.600 -0.195 0.000 2.465 93 M HA 0.866 5.347 4.480 0.001 0.000 0.316 93 M C -1.616 174.594 176.300 -0.149 0.000 1.121 93 M CA -0.219 54.977 55.300 -0.173 0.000 0.934 93 M CB 2.192 34.642 32.600 -0.249 0.000 1.692 93 M HN 0.708 nan 8.290 nan 0.000 0.444 94 A N 3.343 126.118 122.820 -0.076 0.000 2.572 94 A HA 0.652 4.972 4.320 0.001 0.000 0.295 94 A C -1.660 175.917 177.584 -0.012 0.000 1.072 94 A CA -0.711 51.282 52.037 -0.073 0.000 0.691 94 A CB 1.796 20.762 19.000 -0.057 0.000 1.291 94 A HN 0.826 nan 8.150 nan 0.000 0.404 95 E N 1.592 121.781 120.200 -0.018 0.000 2.114 95 E HA 0.388 4.739 4.350 0.001 0.000 0.266 95 E C -0.973 175.639 176.600 0.020 0.000 0.896 95 E CA -0.526 55.882 56.400 0.013 0.000 0.750 95 E CB 1.230 30.933 29.700 0.006 0.000 1.121 95 E HN 0.444 nan 8.360 nan 0.000 0.413 96 I N 5.501 126.101 120.570 0.049 0.000 2.359 96 I HA 0.281 4.451 4.170 0.001 0.000 0.294 96 I C -2.019 174.126 176.117 0.048 0.000 0.987 96 I CA -2.908 58.424 61.300 0.053 0.000 1.225 96 I CB 0.806 38.860 38.000 0.090 0.000 1.366 96 I HN 0.233 nan 8.210 nan 0.000 0.466 97 P HA 0.249 nan 4.420 nan 0.000 0.282 97 P C -0.561 176.761 177.300 0.035 0.000 1.249 97 P CA -0.263 62.855 63.100 0.030 0.000 0.806 97 P CB 2.136 33.847 31.700 0.020 0.000 0.984 98 S N 1.132 116.853 115.700 0.036 0.000 2.627 98 S HA 0.268 4.739 4.470 0.001 0.000 0.283 98 S C 0.873 175.492 174.600 0.031 0.000 1.127 98 S CA -0.702 57.522 58.200 0.039 0.000 0.863 98 S CB 0.879 64.109 63.200 0.050 0.000 1.121 98 S HN 0.288 nan 8.310 nan 0.000 0.479 99 L N 2.932 124.173 121.223 0.030 0.000 1.997 99 L HA 0.018 4.359 4.340 0.001 0.000 0.216 99 L C 1.214 178.098 176.870 0.023 0.000 1.074 99 L CA 2.173 57.028 54.840 0.025 0.000 0.763 99 L CB -0.506 41.568 42.059 0.026 0.000 0.890 99 L HN 0.772 nan 8.230 nan 0.000 0.434 100 L N -1.083 120.156 121.223 0.026 0.000 2.872 100 L HA 0.498 4.838 4.340 0.001 0.000 0.245 100 L C 0.461 177.344 176.870 0.022 0.000 1.211 100 L CA 0.008 54.861 54.840 0.022 0.000 1.013 100 L CB -0.337 41.736 42.059 0.023 0.000 1.326 100 L HN 0.388 nan 8.230 nan 0.000 0.525 101 G N -0.517 108.297 108.800 0.024 0.000 2.313 101 G HA2 0.120 4.080 3.960 0.001 0.000 0.296 101 G HA3 0.120 4.080 3.960 0.001 0.000 0.296 101 G C -1.899 173.018 174.900 0.029 0.000 1.356 101 G CA -0.831 44.283 45.100 0.024 0.000 0.833 101 G HN 0.099 nan 8.290 nan 0.000 0.552 102 N N -1.325 117.393 118.700 0.029 0.000 2.370 102 N HA 0.623 5.364 4.740 0.001 0.000 0.303 102 N C -0.875 174.660 175.510 0.041 0.000 1.103 102 N CA -0.765 52.306 53.050 0.035 0.000 0.848 102 N CB 2.906 41.412 38.487 0.031 0.000 1.235 102 N HN 0.315 nan 8.380 nan 0.000 0.496 103 V N 1.404 121.351 119.914 0.054 0.000 2.417 103 V HA 0.301 4.422 4.120 0.001 0.000 0.291 103 V C -0.026 176.107 176.094 0.067 0.000 1.024 103 V CA -0.570 61.764 62.300 0.057 0.000 0.861 103 V CB 1.505 33.382 31.823 0.091 0.000 0.985 103 V HN 0.668 nan 8.190 nan 0.000 0.436 104 T N 4.905 119.492 114.554 0.056 0.000 2.749 104 T HA 0.487 4.838 4.350 0.001 0.000 0.295 104 T C -0.185 174.549 174.700 0.057 0.000 0.936 104 T CA -0.152 61.987 62.100 0.064 0.000 1.060 104 T CB 1.086 70.005 68.868 0.084 0.000 0.904 104 T HN 0.373 nan 8.240 nan 0.000 0.500 105 V N 5.531 125.487 119.914 0.070 0.000 2.495 105 V HA 0.532 4.653 4.120 0.001 0.000 0.298 105 V C -0.196 175.931 176.094 0.055 0.000 1.031 105 V CA -0.803 61.546 62.300 0.082 0.000 0.871 105 V CB 1.592 33.527 31.823 0.186 0.000 0.988 105 V HN 0.787 nan 8.190 nan 0.000 0.432 106 I N 4.177 124.780 120.570 0.055 0.000 2.418 106 I HA 0.417 4.588 4.170 0.001 0.000 0.287 106 I C -0.568 175.592 176.117 0.073 0.000 1.008 106 I CA -0.465 60.854 61.300 0.031 0.000 1.104 106 I CB 1.951 39.986 38.000 0.058 0.000 1.264 106 I HN 0.594 nan 8.210 nan 0.000 0.438 107 N N 4.916 123.645 118.700 0.048 0.000 2.446 107 N HA 0.646 5.387 4.740 0.001 0.000 0.265 107 N C -0.722 174.829 175.510 0.068 0.000 0.975 107 N CA -0.271 52.840 53.050 0.102 0.000 0.928 107 N CB 1.672 40.225 38.487 0.110 0.000 1.160 107 N HN 0.741 nan 8.380 nan 0.000 0.495 108 G N 1.745 110.640 108.800 0.157 0.000 2.524 108 G HA2 0.341 4.301 3.960 0.001 0.000 0.310 108 G HA3 0.341 4.301 3.960 0.001 0.000 0.310 108 G C -1.979 173.060 174.900 0.232 0.000 1.279 108 G CA -0.393 44.746 45.100 0.066 0.000 0.974 108 G HN 0.482 nan 8.290 nan 0.000 0.484 109 Y N 2.735 122.981 120.300 -0.090 0.000 2.721 109 Y HA 0.607 5.159 4.550 0.002 0.000 0.328 109 Y C -1.041 174.666 175.900 -0.321 0.000 1.003 109 Y CA -2.709 55.351 58.100 -0.066 0.000 1.275 109 Y CB -0.170 38.246 38.460 -0.073 0.000 1.097 109 Y HN 0.293 nan 8.280 nan 0.000 0.514 110 F N 6.627 126.290 119.950 -0.478 0.000 2.484 110 F HA 0.362 4.889 4.527 0.001 0.000 0.360 110 F C -1.706 173.604 175.800 -0.817 0.000 1.101 110 F CA -2.408 55.067 58.000 -0.874 0.000 1.251 110 F CB 0.124 38.883 39.000 -0.402 0.000 1.132 110 F HN 0.433 nan 8.300 nan 0.000 0.570 111 P HA -0.078 nan 4.420 nan 0.000 0.264 111 P C 0.502 177.686 177.300 -0.193 0.000 1.183 111 P CA 0.148 62.974 63.100 -0.456 0.000 0.763 111 P CB 0.560 32.046 31.700 -0.356 0.000 0.807 112 Q N 3.031 122.728 119.800 -0.172 0.000 2.119 112 Q HA -0.128 4.213 4.340 0.001 0.000 0.201 112 Q C 1.633 177.622 176.000 -0.019 0.000 0.972 112 Q CA 2.151 57.904 55.803 -0.082 0.000 0.847 112 Q CB -0.591 28.091 28.738 -0.094 0.000 0.903 112 Q HN 0.775 nan 8.270 nan 0.000 0.433 113 G N 0.303 109.089 108.800 -0.024 0.000 2.336 113 G HA2 -0.437 3.523 3.960 0.001 0.000 0.233 113 G HA3 -0.437 3.523 3.960 0.001 0.000 0.233 113 G C 0.484 175.406 174.900 0.037 0.000 1.053 113 G CA 1.327 46.479 45.100 0.087 0.000 0.625 113 G HN 0.480 nan 8.290 nan 0.000 0.511 114 E N -1.176 118.991 120.200 -0.056 0.000 4.153 114 E HA -0.335 4.016 4.350 0.001 0.000 0.193 114 E C 0.672 177.209 176.600 -0.106 0.000 1.249 114 E CA 2.965 59.301 56.400 -0.106 0.000 2.292 114 E CB -1.668 27.948 29.700 -0.141 0.000 1.844 114 E HN 2.014 nan 8.360 nan 0.000 0.356 115 S N -1.213 114.457 115.700 -0.051 0.000 2.550 115 S HA 0.513 4.984 4.470 0.001 0.000 0.270 115 S C 0.205 174.653 174.600 -0.254 0.000 1.145 115 S CA -0.165 57.950 58.200 -0.143 0.000 0.852 115 S CB 1.719 64.847 63.200 -0.121 0.000 1.119 115 S HN 0.473 nan 8.310 nan 0.000 0.465 116 R N 0.785 120.964 120.500 -0.535 0.000 2.139 116 R HA -0.177 4.164 4.340 0.001 0.000 0.243 116 R C 0.798 176.799 176.300 -0.498 0.000 1.145 116 R CA 2.505 58.002 56.100 -1.006 0.000 0.976 116 R CB -0.593 29.276 30.300 -0.718 0.000 0.866 116 R HN 0.866 nan 8.270 nan 0.000 0.449 117 D N -1.823 118.443 120.400 -0.223 0.000 2.328 117 D HA -0.079 4.562 4.640 0.001 0.000 0.221 117 D C -0.102 176.200 176.300 0.003 0.000 1.072 117 D CA -0.088 53.859 54.000 -0.088 0.000 0.850 117 D CB -0.521 40.228 40.800 -0.085 0.000 0.922 117 D HN 0.338 nan 8.370 nan 0.000 0.516 118 H N 0.654 119.706 119.070 -0.030 0.000 2.819 118 H HA 0.184 4.741 4.556 0.001 0.000 0.303 118 H C -1.600 173.769 175.328 0.069 0.000 1.058 118 H CA -1.457 54.603 56.048 0.020 0.000 1.471 118 H CB 1.488 31.269 29.762 0.032 0.000 1.480 118 H HN -0.183 nan 8.280 nan 0.000 0.517 119 P HA -0.066 nan 4.420 nan 0.000 0.229 119 P C 0.447 177.848 177.300 0.169 0.000 1.160 119 P CA 1.121 64.270 63.100 0.082 0.000 0.777 119 P CB 0.497 32.185 31.700 -0.020 0.000 0.814 120 I N -1.586 119.181 120.570 0.328 0.000 3.443 120 I HA 0.050 4.220 4.170 0.001 0.000 0.277 120 I C 1.907 178.130 176.117 0.177 0.000 1.169 120 I CA 0.316 61.761 61.300 0.241 0.000 1.419 120 I CB -0.046 38.083 38.000 0.216 0.000 1.331 120 I HN -0.247 nan 8.210 nan 0.000 0.458 121 K N 0.663 121.149 120.400 0.144 0.000 2.148 121 K HA -0.128 4.193 4.320 0.001 0.000 0.204 121 K C 2.019 178.667 176.600 0.080 0.000 1.050 121 K CA 1.503 57.755 56.287 -0.059 0.000 0.942 121 K CB -0.084 32.181 32.500 -0.391 0.000 0.724 121 K HN 0.110 nan 8.250 nan 0.000 0.446 122 F N 2.024 122.003 119.950 0.049 0.000 2.128 122 F HA -0.006 4.522 4.527 0.001 0.000 0.295 122 F C -1.198 174.675 175.800 0.122 0.000 1.100 122 F CA 0.245 58.311 58.000 0.110 0.000 1.260 122 F CB -0.793 38.286 39.000 0.132 0.000 1.009 122 F HN -0.076 nan 8.300 nan 0.000 0.476 123 P HA -0.185 nan 4.420 nan 0.000 0.216 123 P C 1.503 178.743 177.300 -0.100 0.000 1.150 123 P CA 2.304 65.391 63.100 -0.022 0.000 0.837 123 P CB -0.314 31.421 31.700 0.058 0.000 0.786 124 A N -0.161 122.627 122.820 -0.053 0.000 1.902 124 A HA -0.242 4.079 4.320 0.001 0.000 0.217 124 A C 2.288 179.819 177.584 -0.089 0.000 1.181 124 A CA 1.920 53.917 52.037 -0.066 0.000 0.623 124 A CB -1.160 17.800 19.000 -0.065 0.000 0.818 124 A HN 0.126 nan 8.150 nan 0.000 0.443 125 K N -0.427 119.899 120.400 -0.124 0.000 2.025 125 K HA -0.052 4.268 4.320 0.001 0.000 0.207 125 K C 2.205 178.636 176.600 -0.280 0.000 1.049 125 K CA 1.148 57.385 56.287 -0.084 0.000 0.933 125 K CB -0.340 32.169 32.500 0.015 0.000 0.714 125 K HN 0.357 nan 8.250 nan 0.000 0.438 126 A N 1.226 123.629 122.820 -0.696 0.000 1.883 126 A HA -0.269 4.051 4.320 0.001 0.000 0.217 126 A C 2.119 179.333 177.584 -0.616 0.000 1.186 126 A CA 1.862 53.168 52.037 -1.220 0.000 0.624 126 A CB -0.781 17.741 19.000 -0.796 0.000 0.822 126 A HN 0.577 nan 8.150 nan 0.000 0.444 127 Q N -1.933 117.677 119.800 -0.317 0.000 2.170 127 Q HA -0.189 4.151 4.340 0.001 0.000 0.203 127 Q C 1.851 177.771 176.000 -0.133 0.000 0.976 127 Q CA 1.665 57.354 55.803 -0.190 0.000 0.858 127 Q CB -0.233 28.432 28.738 -0.121 0.000 0.907 127 Q HN 0.657 nan 8.270 nan 0.000 0.433 128 F N -0.159 119.656 119.950 -0.225 0.000 2.134 128 F HA -0.222 4.305 4.527 0.001 0.000 0.299 128 F C 1.518 177.187 175.800 -0.219 0.000 1.097 128 F CA 1.495 59.362 58.000 -0.221 0.000 1.264 128 F CB -0.236 38.613 39.000 -0.253 0.000 1.001 128 F HN 0.113 nan 8.300 nan 0.000 0.479 129 Y N 0.139 120.447 120.300 0.013 0.000 2.242 129 Y HA -0.243 4.307 4.550 0.001 0.000 0.291 129 Y C 2.713 178.513 175.900 -0.167 0.000 1.137 129 Y CA 1.919 60.013 58.100 -0.010 0.000 1.181 129 Y CB -0.769 37.628 38.460 -0.105 0.000 0.989 129 Y HN 0.177 nan 8.280 nan 0.000 0.527 130 Q N 0.514 120.232 119.800 -0.136 0.000 2.084 130 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 130 Q C 1.597 177.479 176.000 -0.197 0.000 0.978 130 Q CA 1.890 57.596 55.803 -0.162 0.000 0.844 130 Q CB -0.243 28.382 28.738 -0.188 0.000 0.898 130 Q HN 0.622 nan 8.270 nan 0.000 0.426 131 N N 0.045 118.592 118.700 -0.255 0.000 2.120 131 N HA -0.169 4.572 4.740 0.001 0.000 0.188 131 N C 1.815 176.995 175.510 -0.550 0.000 1.024 131 N CA 0.895 53.740 53.050 -0.342 0.000 0.852 131 N CB -0.078 38.215 38.487 -0.324 0.000 1.003 131 N HN 0.169 nan 8.380 nan 0.000 0.424 132 L N 1.652 122.571 121.223 -0.508 0.000 2.017 132 L HA -0.158 4.183 4.340 0.001 0.000 0.208 132 L C 2.361 178.990 176.870 -0.401 0.000 1.073 132 L CA 1.733 56.237 54.840 -0.559 0.000 0.745 132 L CB -0.838 41.099 42.059 -0.203 0.000 0.894 132 L HN 0.055 nan 8.230 nan 0.000 0.432 133 Q N -0.124 119.537 119.800 -0.232 0.000 2.061 133 Q HA -0.219 4.122 4.340 0.001 0.000 0.204 133 Q C 2.086 177.946 176.000 -0.233 0.000 0.984 133 Q CA 2.127 57.821 55.803 -0.182 0.000 0.846 133 Q CB -0.317 28.386 28.738 -0.059 0.000 0.902 133 Q HN 0.566 nan 8.270 nan 0.000 0.421 134 N N -0.974 117.588 118.700 -0.229 0.000 2.223 134 N HA -0.163 4.578 4.740 0.001 0.000 0.185 134 N C 1.408 176.755 175.510 -0.271 0.000 1.016 134 N CA 1.126 54.051 53.050 -0.208 0.000 0.863 134 N CB -0.362 38.019 38.487 -0.176 0.000 0.983 134 N HN 0.370 nan 8.380 nan 0.000 0.429 135 Y N 1.703 121.701 120.300 -0.504 0.000 2.163 135 Y HA -0.028 4.523 4.550 0.002 0.000 0.288 135 Y C 2.252 177.900 175.900 -0.421 0.000 1.136 135 Y CA 1.185 58.967 58.100 -0.529 0.000 1.147 135 Y CB -0.416 37.474 38.460 -0.950 0.000 0.987 135 Y HN -0.057 nan 8.280 nan 0.000 0.509 136 L N -0.010 120.917 121.223 -0.495 0.000 2.012 136 L HA -0.265 4.076 4.340 0.001 0.000 0.210 136 L C 2.290 178.899 176.870 -0.435 0.000 1.073 136 L CA 2.103 56.502 54.840 -0.735 0.000 0.748 136 L CB -0.618 40.672 42.059 -1.282 0.000 0.891 136 L HN 0.313 nan 8.230 nan 0.000 0.431 137 E N -0.792 119.257 120.200 -0.251 0.000 2.208 137 E HA -0.163 4.188 4.350 0.001 0.000 0.193 137 E C 2.009 178.590 176.600 -0.032 0.000 0.988 137 E CA 1.676 58.101 56.400 0.042 0.000 0.828 137 E CB -0.007 29.723 29.700 0.049 0.000 0.763 137 E HN 0.614 nan 8.360 nan 0.000 0.478 138 T N -1.751 112.699 114.554 -0.173 0.000 3.040 138 T HA 0.086 4.437 4.350 0.001 0.000 0.252 138 T C 1.577 176.142 174.700 -0.226 0.000 1.064 138 T CA 0.228 62.226 62.100 -0.170 0.000 1.110 138 T CB 0.304 69.067 68.868 -0.174 0.000 0.921 138 T HN -0.088 nan 8.240 nan 0.000 0.480 139 E N 0.343 120.304 120.200 -0.398 0.000 2.434 139 E HA 0.412 4.763 4.350 0.001 0.000 0.207 139 E C 0.417 176.872 176.600 -0.242 0.000 0.929 139 E CA 0.074 56.226 56.400 -0.414 0.000 1.001 139 E CB 0.811 30.012 29.700 -0.833 0.000 1.016 139 E HN 0.503 nan 8.360 nan 0.000 0.502 140 L N 0.595 121.724 121.223 -0.156 0.000 2.286 140 L HA 0.465 4.806 4.340 0.001 0.000 0.265 140 L C -0.001 177.053 176.870 0.306 0.000 1.012 140 L CA -0.965 53.922 54.840 0.079 0.000 0.818 140 L CB 1.234 43.339 42.059 0.075 0.000 1.337 140 L HN -0.359 nan 8.230 nan 0.000 0.438 141 K N 0.627 121.210 120.400 0.306 0.000 2.371 141 K HA 0.308 4.629 4.320 0.001 0.000 0.251 141 K C 0.355 176.956 176.600 0.001 0.000 0.934 141 K CA -0.697 55.674 56.287 0.139 0.000 0.798 141 K CB 2.262 34.779 32.500 0.029 0.000 1.204 141 K HN 0.547 nan 8.250 nan 0.000 0.427 142 R N 0.142 120.342 120.500 -0.500 0.000 2.249 142 R HA -0.090 4.251 4.340 0.001 0.000 0.230 142 R C 0.037 176.172 176.300 -0.275 0.000 1.121 142 R CA 1.315 56.954 56.100 -0.767 0.000 0.997 142 R CB 0.029 29.774 30.300 -0.924 0.000 0.867 142 R HN 0.371 nan 8.270 nan 0.000 0.465 143 D N 0.668 120.976 120.400 -0.154 0.000 2.347 143 D HA 0.004 4.645 4.640 0.001 0.000 0.213 143 D C -0.127 176.161 176.300 -0.019 0.000 0.985 143 D CA 0.413 54.367 54.000 -0.077 0.000 0.879 143 D CB -0.071 40.691 40.800 -0.063 0.000 0.919 143 D HN 0.392 nan 8.370 nan 0.000 0.526 144 N N 1.384 120.098 118.700 0.024 0.000 2.503 144 N HA 0.182 4.923 4.740 0.001 0.000 0.267 144 N C -2.635 172.912 175.510 0.061 0.000 1.214 144 N CA -1.266 51.817 53.050 0.055 0.000 0.959 144 N CB 0.964 39.509 38.487 0.096 0.000 1.142 144 N HN -0.164 nan 8.380 nan 0.000 0.455 145 P HA 0.104 nan 4.420 nan 0.000 0.276 145 P C -1.102 176.210 177.300 0.020 0.000 1.264 145 P CA 0.074 63.176 63.100 0.004 0.000 0.769 145 P CB 0.652 32.343 31.700 -0.015 0.000 0.840 146 V N 5.265 125.194 119.914 0.025 0.000 2.709 146 V HA 0.454 4.575 4.120 0.001 0.000 0.308 146 V C -0.583 175.484 176.094 -0.044 0.000 1.062 146 V CA -0.693 61.630 62.300 0.039 0.000 0.901 146 V CB 2.669 34.581 31.823 0.150 0.000 1.003 146 V HN 0.392 nan 8.190 nan 0.000 0.425 147 L N 6.138 127.309 121.223 -0.087 0.000 2.404 147 L HA 0.646 4.987 4.340 0.001 0.000 0.272 147 L C -1.151 175.690 176.870 -0.048 0.000 0.980 147 L CA -0.183 54.558 54.840 -0.166 0.000 0.836 147 L CB 1.576 43.348 42.059 -0.478 0.000 1.238 147 L HN 0.632 nan 8.230 nan 0.000 0.408 148 I N 6.646 127.227 120.570 0.018 0.000 2.362 148 I HA 0.430 4.601 4.170 0.001 0.000 0.289 148 I C 0.189 176.377 176.117 0.118 0.000 0.994 148 I CA -0.397 60.960 61.300 0.096 0.000 1.158 148 I CB 1.721 39.802 38.000 0.135 0.000 1.315 148 I HN 0.663 nan 8.210 nan 0.000 0.451 149 M N 4.945 124.638 119.600 0.155 0.000 2.619 149 M HA 1.003 5.483 4.480 0.001 0.000 0.297 149 M C -0.335 176.106 176.300 0.235 0.000 1.229 149 M CA -0.379 55.026 55.300 0.173 0.000 0.860 149 M CB 2.794 35.495 32.600 0.167 0.000 1.741 149 M HN 0.631 nan 8.290 nan 0.000 0.462 150 G N 0.759 109.691 108.800 0.219 0.000 2.357 150 G HA2 0.102 4.063 3.960 0.001 0.000 0.289 150 G HA3 0.102 4.063 3.960 0.001 0.000 0.289 150 G C -2.321 172.705 174.900 0.210 0.000 1.302 150 G CA -0.619 44.633 45.100 0.254 0.000 0.936 150 G HN 0.896 nan 8.290 nan 0.000 0.513 151 D N 0.162 120.714 120.400 0.253 0.000 2.441 151 D HA 0.521 5.162 4.640 0.001 0.000 0.221 151 D C 1.417 177.833 176.300 0.194 0.000 1.156 151 D CA -0.516 53.608 54.000 0.207 0.000 0.896 151 D CB 1.066 41.983 40.800 0.196 0.000 1.028 151 D HN 0.207 nan 8.370 nan 0.000 0.509 152 M N 2.100 121.677 119.600 -0.039 0.000 2.419 152 M HA 0.050 4.530 4.480 0.001 0.000 0.264 152 M C 0.759 177.038 176.300 -0.034 0.000 1.082 152 M CA 0.235 55.318 55.300 -0.361 0.000 1.119 152 M CB -0.396 32.010 32.600 -0.323 0.000 1.398 152 M HN 0.359 nan 8.290 nan 0.000 0.453 153 N N 0.580 119.309 118.700 0.049 0.000 2.741 153 N HA -0.177 4.563 4.740 0.001 0.000 0.250 153 N C -1.007 174.541 175.510 0.063 0.000 1.115 153 N CA 0.801 53.881 53.050 0.051 0.000 0.724 153 N CB -1.155 37.360 38.487 0.047 0.000 1.090 153 N HN 0.358 nan 8.380 nan 0.000 0.558 154 I N 0.063 120.672 120.570 0.066 0.000 2.607 154 I HA 0.132 4.303 4.170 0.001 0.000 0.290 154 I C -0.303 175.870 176.117 0.094 0.000 1.129 154 I CA -0.497 60.843 61.300 0.068 0.000 1.042 154 I CB 2.163 40.172 38.000 0.016 0.000 1.242 154 I HN -0.203 nan 8.210 nan 0.000 0.421 155 S N 7.270 123.060 115.700 0.149 0.000 2.399 155 S HA 0.248 4.719 4.470 0.001 0.000 0.301 155 S C -1.808 172.857 174.600 0.108 0.000 1.093 155 S CA -1.118 57.169 58.200 0.145 0.000 1.077 155 S CB 1.221 64.530 63.200 0.181 0.000 0.980 155 S HN 0.428 nan 8.310 nan 0.000 0.494 156 P HA -0.063 nan 4.420 nan 0.000 0.215 156 P C 0.806 178.138 177.300 0.053 0.000 1.153 156 P CA 1.110 64.250 63.100 0.067 0.000 0.853 156 P CB 0.145 31.892 31.700 0.078 0.000 0.788 157 T N -5.779 108.805 114.554 0.051 0.000 2.864 157 T HA 0.318 4.668 4.350 0.001 0.000 0.289 157 T C 0.366 175.061 174.700 -0.007 0.000 1.082 157 T CA -0.728 61.387 62.100 0.025 0.000 1.009 157 T CB 1.004 69.892 68.868 0.032 0.000 1.234 157 T HN -0.285 nan 8.240 nan 0.000 0.526 158 D N 0.014 120.391 120.400 -0.039 0.000 2.310 158 D HA 0.020 4.661 4.640 0.001 0.000 0.212 158 D C 1.768 178.044 176.300 -0.040 0.000 0.965 158 D CA 0.553 54.497 54.000 -0.094 0.000 0.879 158 D CB -0.263 40.477 40.800 -0.099 0.000 0.921 158 D HN 0.306 nan 8.370 nan 0.000 0.510 159 L N 0.728 121.962 121.223 0.019 0.000 2.456 159 L HA -0.076 4.265 4.340 0.001 0.000 0.224 159 L C 1.238 178.206 176.870 0.162 0.000 1.148 159 L CA 1.152 56.035 54.840 0.072 0.000 0.825 159 L CB -0.154 41.941 42.059 0.059 0.000 0.937 159 L HN -0.097 nan 8.230 nan 0.000 0.450 160 D N -0.703 119.781 120.400 0.140 0.000 2.340 160 D HA 0.216 4.856 4.640 0.001 0.000 0.217 160 D C 0.507 176.916 176.300 0.181 0.000 1.081 160 D CA 0.337 54.475 54.000 0.231 0.000 0.842 160 D CB 0.634 41.522 40.800 0.147 0.000 0.934 160 D HN 0.253 nan 8.370 nan 0.000 0.511 161 I N 0.343 120.912 120.570 -0.003 0.000 2.355 161 I HA 0.333 4.504 4.170 0.001 0.000 0.288 161 I C 1.014 176.889 176.117 -0.403 0.000 0.999 161 I CA -0.524 60.582 61.300 -0.322 0.000 1.163 161 I CB 2.200 39.864 38.000 -0.560 0.000 1.316 161 I HN -0.170 nan 8.210 nan 0.000 0.454 162 G N 5.863 114.145 108.800 -0.863 0.000 3.735 162 G HA2 0.201 4.162 3.960 0.001 0.000 0.283 162 G HA3 0.201 4.162 3.960 0.001 0.000 0.283 162 G C 0.932 175.520 174.900 -0.520 0.000 1.007 162 G CA -0.109 44.498 45.100 -0.820 0.000 0.821 162 G HN 0.757 nan 8.290 nan 0.000 0.505 163 I N -1.975 118.319 120.570 -0.461 0.000 3.428 163 I HA 0.470 4.640 4.170 0.001 0.000 0.286 163 I C 0.875 176.857 176.117 -0.226 0.000 1.287 163 I CA 0.416 61.521 61.300 -0.325 0.000 1.396 163 I CB -0.079 37.691 38.000 -0.383 0.000 1.062 163 I HN 0.164 nan 8.210 nan 0.000 0.471 164 G N 1.499 110.167 108.800 -0.220 0.000 2.674 164 G HA2 -0.147 3.813 3.960 0.001 0.000 0.686 164 G HA3 -0.147 3.813 3.960 0.001 0.000 0.686 164 G C 0.042 174.853 174.900 -0.148 0.000 1.195 164 G CA -0.293 44.722 45.100 -0.141 0.000 0.776 164 G HN 0.094 nan 8.290 nan 0.000 0.654 165 E N 0.543 120.681 120.200 -0.103 0.000 2.070 165 E HA -0.132 4.219 4.350 0.001 0.000 0.197 165 E C 2.379 178.944 176.600 -0.058 0.000 1.004 165 E CA 1.912 58.260 56.400 -0.087 0.000 0.805 165 E CB -0.094 29.573 29.700 -0.055 0.000 0.744 165 E HN 0.802 nan 8.360 nan 0.000 0.451 166 E N 0.320 120.501 120.200 -0.032 0.000 2.077 166 E HA -0.153 4.198 4.350 0.001 0.000 0.193 166 E C 1.910 178.524 176.600 0.023 0.000 0.989 166 E CA 0.704 57.105 56.400 0.003 0.000 0.800 166 E CB -0.079 29.629 29.700 0.013 0.000 0.746 166 E HN 0.199 nan 8.360 nan 0.000 0.452 167 N N 0.801 119.493 118.700 -0.013 0.000 2.142 167 N HA -0.137 4.603 4.740 0.001 0.000 0.186 167 N C 1.792 177.252 175.510 -0.083 0.000 1.023 167 N CA 0.671 53.718 53.050 -0.004 0.000 0.852 167 N CB -0.240 38.196 38.487 -0.085 0.000 0.998 167 N HN 0.132 nan 8.380 nan 0.000 0.424 168 R N 1.615 122.018 120.500 -0.161 0.000 2.083 168 R HA -0.087 4.254 4.340 0.001 0.000 0.237 168 R C 1.794 178.181 176.300 0.144 0.000 1.137 168 R CA 1.518 57.551 56.100 -0.111 0.000 0.951 168 R CB 0.059 30.190 30.300 -0.281 0.000 0.851 168 R HN 0.156 nan 8.270 nan 0.000 0.434 169 K N -0.224 120.224 120.400 0.081 0.000 2.097 169 K HA -0.164 4.157 4.320 0.001 0.000 0.205 169 K C 2.295 178.993 176.600 0.163 0.000 1.050 169 K CA 1.395 57.749 56.287 0.112 0.000 0.938 169 K CB -0.191 32.343 32.500 0.058 0.000 0.718 169 K HN 0.164 nan 8.250 nan 0.000 0.442 170 R N 0.223 120.838 120.500 0.192 0.000 2.081 170 R HA -0.168 4.172 4.340 0.001 0.000 0.235 170 R C 1.767 178.248 176.300 0.302 0.000 1.131 170 R CA 1.583 57.815 56.100 0.219 0.000 0.960 170 R CB -0.159 30.283 30.300 0.237 0.000 0.856 170 R HN 0.216 nan 8.270 nan 0.000 0.436 171 W N 0.992 122.333 121.300 0.068 0.000 2.335 171 W HA -0.121 4.539 4.660 0.001 0.000 0.311 171 W C 2.029 178.520 176.519 -0.046 0.000 1.213 171 W CA 0.944 58.290 57.345 0.001 0.000 1.274 171 W CB -0.788 28.672 29.460 -0.000 0.000 1.148 171 W HN 0.110 nan 8.180 nan 0.000 0.498 172 L N -0.407 120.988 121.223 0.286 0.000 2.046 172 L HA -0.196 4.145 4.340 0.001 0.000 0.208 172 L C 2.688 179.598 176.870 0.067 0.000 1.077 172 L CA 1.640 56.567 54.840 0.146 0.000 0.747 172 L CB -0.853 41.314 42.059 0.180 0.000 0.896 172 L HN -0.057 nan 8.230 nan 0.000 0.432 173 R N 0.039 120.588 120.500 0.082 0.000 2.096 173 R HA -0.161 4.179 4.340 0.001 0.000 0.235 173 R C 2.081 178.386 176.300 0.008 0.000 1.127 173 R CA 1.926 58.050 56.100 0.041 0.000 0.968 173 R CB -0.159 30.173 30.300 0.053 0.000 0.861 173 R HN 0.475 nan 8.270 nan 0.000 0.440 174 T N -3.704 110.853 114.554 0.005 0.000 3.107 174 T HA 0.205 4.556 4.350 0.001 0.000 0.249 174 T C 1.136 175.780 174.700 -0.093 0.000 1.096 174 T CA 0.384 62.457 62.100 -0.044 0.000 1.012 174 T CB 0.664 69.499 68.868 -0.056 0.000 0.977 174 T HN 0.406 nan 8.240 nan 0.000 0.527 175 G N 1.596 110.338 108.800 -0.096 0.000 2.160 175 G HA2 -0.296 3.665 3.960 0.001 0.000 0.251 175 G HA3 -0.296 3.665 3.960 0.001 0.000 0.251 175 G C -0.076 174.692 174.900 -0.219 0.000 1.008 175 G CA 0.265 45.267 45.100 -0.163 0.000 0.724 175 G HN 0.813 nan 8.290 nan 0.000 0.514 176 K N 0.022 120.285 120.400 -0.229 0.000 2.368 176 K HA 0.412 4.733 4.320 0.001 0.000 0.282 176 K C 1.040 177.453 176.600 -0.311 0.000 1.035 176 K CA -0.464 55.612 56.287 -0.351 0.000 0.973 176 K CB 0.076 32.193 32.500 -0.639 0.000 0.957 176 K HN 0.243 nan 8.250 nan 0.000 0.474 177 C N 2.607 121.750 119.300 -0.261 0.000 2.689 177 C HA 0.174 4.634 4.460 0.001 0.000 0.409 177 C C 1.155 176.040 174.990 -0.176 0.000 1.293 177 C CA -0.164 58.757 59.018 -0.162 0.000 2.136 177 C CB 0.639 28.367 27.740 -0.020 0.000 2.719 177 C HN 1.108 nan 8.230 nan 0.000 0.644 178 S N -0.849 114.757 115.700 -0.157 0.000 1.324 178 S HA -0.098 4.373 4.470 0.001 0.000 0.253 178 S C -0.008 174.586 174.600 -0.010 0.000 0.577 178 S CA 0.522 58.677 58.200 -0.076 0.000 0.931 178 S CB -0.876 62.361 63.200 0.061 0.000 0.793 178 S HN 0.887 nan 8.310 nan 0.000 0.485 179 F N 1.674 121.665 119.950 0.069 0.000 2.739 179 F HA 0.631 5.159 4.527 0.001 0.000 0.366 179 F C -0.251 175.533 175.800 -0.026 0.000 1.279 179 F CA -0.902 57.098 58.000 0.001 0.000 1.151 179 F CB -0.423 38.573 39.000 -0.007 0.000 1.132 179 F HN 0.026 nan 8.300 nan 0.000 0.511 180 L N 1.866 123.046 121.223 -0.071 0.000 2.473 180 L HA 0.227 4.567 4.340 0.001 0.000 0.268 180 L C -1.095 175.721 176.870 -0.090 0.000 1.215 180 L CA -1.548 53.247 54.840 -0.075 0.000 0.823 180 L CB 0.478 42.455 42.059 -0.137 0.000 1.099 180 L HN -0.100 nan 8.230 nan 0.000 0.483 181 P HA -0.159 nan 4.420 nan 0.000 0.216 181 P C 0.931 178.115 177.300 -0.193 0.000 1.150 181 P CA 1.160 64.207 63.100 -0.089 0.000 0.837 181 P CB 0.259 31.930 31.700 -0.049 0.000 0.786 182 E N -0.189 119.863 120.200 -0.247 0.000 2.077 182 E HA -0.185 4.165 4.350 0.001 0.000 0.193 182 E C 1.962 177.913 176.600 -1.081 0.000 0.989 182 E CA 1.143 57.274 56.400 -0.448 0.000 0.800 182 E CB -0.624 28.940 29.700 -0.227 0.000 0.746 182 E HN 0.408 nan 8.360 nan 0.000 0.452 183 E N 0.327 119.956 120.200 -0.952 0.000 2.077 183 E HA -0.168 4.183 4.350 0.001 0.000 0.193 183 E C 2.163 178.419 176.600 -0.574 0.000 0.989 183 E CA 0.790 56.569 56.400 -1.034 0.000 0.800 183 E CB -0.037 29.370 29.700 -0.488 0.000 0.746 183 E HN 0.022 nan 8.360 nan 0.000 0.452 184 R N 0.998 121.302 120.500 -0.327 0.000 2.120 184 R HA -0.109 4.231 4.340 0.001 0.000 0.234 184 R C 2.001 178.216 176.300 -0.142 0.000 1.123 184 R CA 1.153 57.158 56.100 -0.158 0.000 0.975 184 R CB 0.005 30.261 30.300 -0.073 0.000 0.866 184 R HN 0.214 nan 8.270 nan 0.000 0.446 185 E N -1.046 119.023 120.200 -0.218 0.000 2.077 185 E HA -0.212 4.139 4.350 0.001 0.000 0.193 185 E C 1.536 178.163 176.600 0.044 0.000 0.989 185 E CA 1.138 57.485 56.400 -0.088 0.000 0.800 185 E CB -0.119 29.528 29.700 -0.088 0.000 0.746 185 E HN 0.396 nan 8.360 nan 0.000 0.452 186 W N 0.296 121.542 121.300 -0.090 0.000 2.358 186 W HA -0.114 4.547 4.660 0.001 0.000 0.303 186 W C 2.239 178.703 176.519 -0.091 0.000 1.208 186 W CA 0.463 57.730 57.345 -0.130 0.000 1.274 186 W CB -1.142 28.097 29.460 -0.367 0.000 1.138 186 W HN 0.188 nan 8.180 nan 0.000 0.515 187 M N 1.132 120.766 119.600 0.057 0.000 2.175 187 M HA -0.152 4.329 4.480 0.001 0.000 0.264 187 M C 1.313 177.680 176.300 0.111 0.000 1.063 187 M CA 1.861 57.208 55.300 0.077 0.000 1.119 187 M CB -0.870 31.738 32.600 0.014 0.000 1.377 187 M HN -0.253 nan 8.290 nan 0.000 0.415 188 D N -0.644 119.805 120.400 0.083 0.000 2.144 188 D HA -0.150 4.490 4.640 0.001 0.000 0.200 188 D C 2.106 178.477 176.300 0.120 0.000 0.978 188 D CA 0.960 55.013 54.000 0.088 0.000 0.833 188 D CB -0.415 40.421 40.800 0.059 0.000 0.961 188 D HN 0.418 nan 8.370 nan 0.000 0.470 189 R N 0.187 120.773 120.500 0.142 0.000 2.096 189 R HA -0.117 4.223 4.340 0.001 0.000 0.235 189 R C 2.186 178.601 176.300 0.192 0.000 1.127 189 R CA 0.655 56.851 56.100 0.160 0.000 0.968 189 R CB -0.332 30.072 30.300 0.173 0.000 0.861 189 R HN 0.107 nan 8.270 nan 0.000 0.440 190 L N 0.807 122.156 121.223 0.210 0.000 2.017 190 L HA -0.171 4.170 4.340 0.001 0.000 0.208 190 L C 2.250 179.266 176.870 0.242 0.000 1.073 190 L CA 1.758 56.733 54.840 0.225 0.000 0.745 190 L CB -0.357 41.859 42.059 0.262 0.000 0.894 190 L HN 0.198 nan 8.230 nan 0.000 0.432 191 M N -1.438 118.281 119.600 0.198 0.000 2.117 191 M HA -0.168 4.312 4.480 0.001 0.000 0.262 191 M C 2.309 178.715 176.300 0.177 0.000 1.065 191 M CA 1.542 56.948 55.300 0.178 0.000 1.114 191 M CB -1.232 31.446 32.600 0.131 0.000 1.361 191 M HN 0.250 nan 8.290 nan 0.000 0.408 192 S N -0.369 115.427 115.700 0.161 0.000 2.440 192 S HA -0.182 4.288 4.470 0.001 0.000 0.238 192 S C 1.325 176.010 174.600 0.143 0.000 1.010 192 S CA 0.832 59.107 58.200 0.125 0.000 0.972 192 S CB -0.499 62.765 63.200 0.106 0.000 0.774 192 S HN 0.622 nan 8.310 nan 0.000 0.501 193 W N 1.868 123.191 121.300 0.037 0.000 2.374 193 W HA 0.056 4.717 4.660 0.001 0.000 0.288 193 W C 1.117 177.645 176.519 0.016 0.000 1.218 193 W CA 1.329 58.688 57.345 0.023 0.000 1.245 193 W CB -0.202 29.275 29.460 0.028 0.000 1.126 193 W HN 0.283 nan 8.180 nan 0.000 0.545 194 G N 0.134 108.996 108.800 0.103 0.000 2.325 194 G HA2 -0.017 3.944 3.960 0.001 0.000 0.214 194 G HA3 -0.017 3.944 3.960 0.001 0.000 0.214 194 G C -1.027 173.943 174.900 0.117 0.000 1.087 194 G CA -0.530 44.533 45.100 -0.061 0.000 0.811 194 G HN 0.121 nan 8.290 nan 0.000 0.486 195 L N 0.200 121.544 121.223 0.202 0.000 2.346 195 L HA 0.817 5.157 4.340 0.001 0.000 0.274 195 L C 0.061 176.998 176.870 0.112 0.000 1.007 195 L CA -1.493 53.460 54.840 0.188 0.000 0.818 195 L CB 2.381 44.584 42.059 0.239 0.000 1.284 195 L HN -0.048 nan 8.230 nan 0.000 0.424 196 V N 0.764 120.726 119.914 0.079 0.000 2.459 196 V HA 0.196 4.317 4.120 0.001 0.000 0.295 196 V C -0.406 175.741 176.094 0.088 0.000 1.029 196 V CA -0.604 61.724 62.300 0.046 0.000 0.874 196 V CB 1.825 33.610 31.823 -0.063 0.000 0.985 196 V HN 0.651 nan 8.190 nan 0.000 0.438 197 D N 3.745 124.212 120.400 0.112 0.000 2.383 197 D HA 0.044 4.684 4.640 0.001 0.000 0.245 197 D C 1.563 177.954 176.300 0.151 0.000 1.263 197 D CA 0.473 54.554 54.000 0.136 0.000 0.936 197 D CB 1.468 42.352 40.800 0.141 0.000 1.053 197 D HN 0.780 nan 8.370 nan 0.000 0.507 198 T N 1.918 116.560 114.554 0.146 0.000 2.624 198 T HA -0.289 4.062 4.350 0.001 0.000 0.268 198 T C 1.887 176.654 174.700 0.112 0.000 1.041 198 T CA 0.947 63.124 62.100 0.129 0.000 1.159 198 T CB -0.779 68.158 68.868 0.116 0.000 0.863 198 T HN 0.411 nan 8.240 nan 0.000 0.434 199 F N 2.685 122.629 119.950 -0.010 0.000 2.102 199 F HA 0.047 4.575 4.527 0.001 0.000 0.298 199 F C 2.742 178.528 175.800 -0.024 0.000 1.105 199 F CA 1.502 59.468 58.000 -0.057 0.000 1.239 199 F CB -0.329 38.625 39.000 -0.077 0.000 0.991 199 F HN 0.022 nan 8.300 nan 0.000 0.474 200 R N -0.094 120.480 120.500 0.123 0.000 2.081 200 R HA -0.205 4.136 4.340 0.001 0.000 0.235 200 R C 2.549 178.821 176.300 -0.047 0.000 1.131 200 R CA 2.074 58.192 56.100 0.031 0.000 0.960 200 R CB -1.511 28.867 30.300 0.130 0.000 0.856 200 R HN 0.524 nan 8.270 nan 0.000 0.436 201 H N -0.623 118.409 119.070 -0.064 0.000 2.387 201 H HA -0.004 4.552 4.556 0.001 0.000 0.299 201 H C 1.214 176.471 175.328 -0.119 0.000 1.090 201 H CA 1.695 57.706 56.048 -0.063 0.000 1.332 201 H CB 0.188 29.941 29.762 -0.016 0.000 1.386 201 H HN 0.327 nan 8.280 nan 0.000 0.516 202 A N 0.147 122.885 122.820 -0.136 0.000 2.123 202 A HA -0.008 4.313 4.320 0.001 0.000 0.214 202 A C 0.770 178.152 177.584 -0.336 0.000 1.152 202 A CA 0.376 52.280 52.037 -0.221 0.000 0.728 202 A CB 0.167 19.051 19.000 -0.193 0.000 0.814 202 A HN 0.391 nan 8.150 nan 0.000 0.464 203 N N 0.090 118.524 118.700 -0.443 0.000 2.765 203 N HA 0.157 4.898 4.740 0.001 0.000 0.277 203 N C -2.448 172.885 175.510 -0.296 0.000 1.750 203 N CA -0.896 51.884 53.050 -0.451 0.000 0.827 203 N CB 1.172 39.176 38.487 -0.804 0.000 1.200 203 N HN 0.251 nan 8.380 nan 0.000 0.494 204 P HA -0.096 nan 4.420 nan 0.000 0.226 204 P C 0.505 177.747 177.300 -0.096 0.000 1.153 204 P CA 1.235 64.247 63.100 -0.146 0.000 0.777 204 P CB 0.628 32.235 31.700 -0.155 0.000 0.794 205 Q N -1.390 118.350 119.800 -0.100 0.000 2.149 205 Q HA 0.135 4.476 4.340 0.001 0.000 0.221 205 Q C -0.046 175.922 176.000 -0.053 0.000 0.807 205 Q CA -0.012 55.753 55.803 -0.064 0.000 1.000 205 Q CB 0.569 29.271 28.738 -0.059 0.000 1.157 205 Q HN 0.059 nan 8.270 nan 0.000 0.487 206 T N 0.927 115.439 114.554 -0.071 0.000 2.799 206 T HA 0.266 4.617 4.350 0.001 0.000 0.296 206 T C 0.459 175.155 174.700 -0.007 0.000 0.947 206 T CA 0.145 62.217 62.100 -0.047 0.000 1.141 206 T CB 1.065 69.897 68.868 -0.060 0.000 0.891 206 T HN 0.213 nan 8.240 nan 0.000 0.533 207 A N 3.112 125.923 122.820 -0.014 0.000 2.606 207 A HA 0.319 4.640 4.320 0.001 0.000 0.290 207 A C 0.780 178.365 177.584 0.001 0.000 1.174 207 A CA -0.552 51.501 52.037 0.026 0.000 0.958 207 A CB 0.244 19.277 19.000 0.056 0.000 1.194 207 A HN 0.757 nan 8.150 nan 0.000 0.526 208 D N -1.020 119.268 120.400 -0.187 0.000 2.692 208 D HA 0.146 4.787 4.640 0.001 0.000 0.290 208 D C -0.283 175.645 176.300 -0.619 0.000 1.455 208 D CA -0.170 53.659 54.000 -0.286 0.000 0.796 208 D CB 0.206 40.984 40.800 -0.037 0.000 1.131 208 D HN -0.022 nan 8.370 nan 0.000 0.467 209 R N 0.778 120.724 120.500 -0.923 0.000 2.409 209 R HA 0.518 4.859 4.340 0.001 0.000 0.313 209 R C -1.195 174.597 176.300 -0.847 0.000 0.953 209 R CA -0.456 55.279 56.100 -0.608 0.000 0.849 209 R CB 0.759 30.928 30.300 -0.217 0.000 1.171 209 R HN -0.026 nan 8.270 nan 0.000 0.458 210 F N -0.702 119.422 119.950 0.290 0.000 2.631 210 F HA 0.340 4.868 4.527 0.001 0.000 0.328 210 F C 1.520 177.309 175.800 -0.017 0.000 1.067 210 F CA -0.885 57.112 58.000 -0.004 0.000 0.969 210 F CB 1.645 40.499 39.000 -0.244 0.000 1.332 210 F HN 0.445 nan 8.300 nan 0.000 0.490 211 S N -1.224 114.492 115.700 0.027 0.000 2.520 211 S HA 0.140 4.611 4.470 0.001 0.000 0.219 211 S C -0.583 174.017 174.600 -0.001 0.000 1.028 211 S CA -0.267 57.986 58.200 0.088 0.000 0.921 211 S CB 0.044 63.333 63.200 0.148 0.000 0.844 211 S HN 0.608 nan 8.310 nan 0.000 0.495 212 W N 1.252 122.233 121.300 -0.532 0.000 2.739 212 W HA 0.718 5.378 4.660 0.000 0.000 0.331 212 W C -2.480 173.533 176.519 -0.844 0.000 1.049 212 W CA -1.497 55.472 57.345 -0.625 0.000 1.234 212 W CB 1.243 30.360 29.460 -0.572 0.000 1.404 212 W HN -0.019 nan 8.180 nan 0.000 0.477 213 F N 4.762 123.964 119.950 -1.246 0.000 2.562 213 F HA 0.203 4.731 4.527 0.001 0.000 0.319 213 F C 0.061 175.069 175.800 -1.321 0.000 1.154 213 F CA -1.073 56.282 58.000 -1.075 0.000 0.931 213 F CB 1.457 40.214 39.000 -0.406 0.000 1.198 213 F HN 0.232 nan 8.300 nan 0.000 0.444 214 D N 1.584 121.312 120.400 -1.120 0.000 2.455 214 D HA -0.001 4.640 4.640 0.001 0.000 0.241 214 D C 0.673 176.890 176.300 -0.138 0.000 1.138 214 D CA 0.503 54.176 54.000 -0.544 0.000 0.877 214 D CB 0.670 41.361 40.800 -0.181 0.000 1.187 214 D HN 0.392 nan 8.370 nan 0.000 0.451 215 Y N 2.903 123.193 120.300 -0.016 0.000 2.060 215 Y HA -0.135 4.416 4.550 0.001 0.000 0.276 215 Y C 2.376 178.294 175.900 0.029 0.000 1.127 215 Y CA 1.091 59.202 58.100 0.020 0.000 1.104 215 Y CB -0.628 37.865 38.460 0.057 0.000 0.983 215 Y HN 0.420 nan 8.280 nan 0.000 0.483 216 R N 0.383 121.029 120.500 0.243 0.000 2.113 216 R HA -0.175 4.166 4.340 0.001 0.000 0.244 216 R C 2.360 178.723 176.300 0.106 0.000 1.142 216 R CA 1.877 58.064 56.100 0.145 0.000 0.953 216 R CB -1.093 29.288 30.300 0.135 0.000 0.860 216 R HN 0.456 nan 8.270 nan 0.000 0.438 217 S N 0.137 115.897 115.700 0.099 0.000 2.603 217 S HA 0.061 4.531 4.470 0.001 0.000 0.220 217 S C 0.197 174.832 174.600 0.057 0.000 0.967 217 S CA 0.098 58.342 58.200 0.073 0.000 0.920 217 S CB -0.131 63.113 63.200 0.073 0.000 0.773 217 S HN 0.292 nan 8.310 nan 0.000 0.529 218 K N 0.293 120.735 120.400 0.071 0.000 3.096 218 K HA -0.150 4.171 4.320 0.001 0.000 0.266 218 K C 1.028 177.657 176.600 0.047 0.000 1.043 218 K CA 0.240 56.567 56.287 0.066 0.000 0.758 218 K CB -2.108 30.421 32.500 0.048 0.000 1.260 218 K HN 0.557 nan 8.250 nan 0.000 0.481 219 G N 0.702 109.528 108.800 0.043 0.000 2.450 219 G HA2 -0.274 3.687 3.960 0.001 0.000 0.220 219 G HA3 -0.274 3.687 3.960 0.001 0.000 0.220 219 G C 0.941 175.910 174.900 0.114 0.000 1.130 219 G CA 0.794 45.932 45.100 0.064 0.000 0.760 219 G HN 0.419 nan 8.290 nan 0.000 0.557 220 F N 2.186 122.030 119.950 -0.176 0.000 2.216 220 F HA -0.042 4.486 4.527 0.001 0.000 0.300 220 F C 2.087 177.686 175.800 -0.335 0.000 1.085 220 F CA 1.295 58.948 58.000 -0.578 0.000 1.326 220 F CB -0.139 38.480 39.000 -0.635 0.000 1.027 220 F HN 0.095 nan 8.300 nan 0.000 0.497 221 D N 0.123 120.379 120.400 -0.241 0.000 2.104 221 D HA -0.178 4.463 4.640 0.001 0.000 0.194 221 D C 1.571 177.742 176.300 -0.214 0.000 0.994 221 D CA 1.706 55.555 54.000 -0.253 0.000 0.830 221 D CB -0.416 40.325 40.800 -0.099 0.000 0.959 221 D HN 0.385 nan 8.370 nan 0.000 0.452 222 D N -0.145 120.188 120.400 -0.111 0.000 2.339 222 D HA -0.039 4.602 4.640 0.001 0.000 0.217 222 D C 0.246 176.556 176.300 0.017 0.000 1.050 222 D CA 0.015 53.989 54.000 -0.043 0.000 0.856 222 D CB 0.052 40.848 40.800 -0.007 0.000 0.922 222 D HN 0.034 nan 8.370 nan 0.000 0.518 223 N N 1.258 119.965 118.700 0.011 0.000 2.754 223 N HA -0.204 4.537 4.740 0.001 0.000 0.248 223 N C -0.903 174.845 175.510 0.397 0.000 1.093 223 N CA 0.341 53.560 53.050 0.281 0.000 0.699 223 N CB -1.229 37.443 38.487 0.308 0.000 1.016 223 N HN 0.199 nan 8.380 nan 0.000 0.552 224 R N 0.007 120.646 120.500 0.233 0.000 2.287 224 R HA 0.584 4.925 4.340 0.001 0.000 0.327 224 R C 0.776 177.017 176.300 -0.098 0.000 1.109 224 R CA 0.242 56.340 56.100 -0.004 0.000 1.013 224 R CB 0.758 31.039 30.300 -0.031 0.000 1.126 224 R HN 0.318 nan 8.270 nan 0.000 0.503 225 G N 1.907 110.399 108.800 -0.513 0.000 2.815 225 G HA2 0.595 4.555 3.960 0.001 0.000 0.305 225 G HA3 0.595 4.555 3.960 0.001 0.000 0.305 225 G C -1.485 172.953 174.900 -0.770 0.000 1.277 225 G CA -0.620 44.050 45.100 -0.716 0.000 0.795 225 G HN 0.264 nan 8.290 nan 0.000 0.528 226 L N -0.181 120.847 121.223 -0.324 0.000 2.388 226 L HA 0.612 4.952 4.340 0.001 0.000 0.264 226 L C -0.094 176.860 176.870 0.141 0.000 0.998 226 L CA -0.865 53.949 54.840 -0.044 0.000 0.817 226 L CB 2.725 44.892 42.059 0.180 0.000 1.338 226 L HN 0.490 nan 8.230 nan 0.000 0.414 227 R N 3.057 123.702 120.500 0.242 0.000 2.230 227 R HA 0.398 4.739 4.340 0.001 0.000 0.337 227 R C 0.385 176.766 176.300 0.135 0.000 1.063 227 R CA -0.076 56.127 56.100 0.172 0.000 0.935 227 R CB 0.343 30.718 30.300 0.125 0.000 1.121 227 R HN 0.793 nan 8.270 nan 0.000 0.486 228 I N -1.244 119.409 120.570 0.139 0.000 4.240 228 I HA 0.354 4.525 4.170 0.001 0.000 0.331 228 I C -0.622 175.571 176.117 0.126 0.000 1.381 228 I CA -0.446 60.928 61.300 0.123 0.000 1.136 228 I CB 0.728 38.794 38.000 0.110 0.000 1.137 228 I HN 0.196 nan 8.210 nan 0.000 0.411 229 D N 3.902 124.393 120.400 0.151 0.000 2.329 229 D HA 0.600 5.241 4.640 0.001 0.000 0.232 229 D C -0.520 175.840 176.300 0.101 0.000 1.088 229 D CA 0.026 54.118 54.000 0.152 0.000 0.835 229 D CB 2.677 43.608 40.800 0.218 0.000 1.078 229 D HN 0.197 nan 8.370 nan 0.000 0.495 230 L N 1.385 122.665 121.223 0.096 0.000 2.309 230 L HA 0.583 4.924 4.340 0.001 0.000 0.261 230 L C -0.599 176.339 176.870 0.114 0.000 1.021 230 L CA -1.075 53.821 54.840 0.093 0.000 0.823 230 L CB 1.920 44.027 42.059 0.080 0.000 1.366 230 L HN 0.079 nan 8.230 nan 0.000 0.423 231 L N 2.774 124.070 121.223 0.122 0.000 2.388 231 L HA 0.481 4.822 4.340 0.001 0.000 0.267 231 L C -0.947 176.002 176.870 0.130 0.000 0.995 231 L CA -0.016 54.902 54.840 0.130 0.000 0.864 231 L CB 1.471 43.621 42.059 0.153 0.000 1.216 231 L HN 0.343 nan 8.230 nan 0.000 0.430 232 L N 3.234 124.524 121.223 0.111 0.000 2.275 232 L HA 0.849 5.190 4.340 0.001 0.000 0.288 232 L C 0.184 177.105 176.870 0.085 0.000 1.046 232 L CA -0.414 54.493 54.840 0.112 0.000 0.805 232 L CB 1.549 43.680 42.059 0.121 0.000 1.193 232 L HN 0.624 nan 8.230 nan 0.000 0.426 233 A N 2.166 125.041 122.820 0.091 0.000 2.386 233 A HA 0.733 5.054 4.320 0.001 0.000 0.311 233 A C -0.062 177.558 177.584 0.060 0.000 1.068 233 A CA -0.550 51.509 52.037 0.037 0.000 0.743 233 A CB 1.677 20.705 19.000 0.047 0.000 1.258 233 A HN 0.711 nan 8.150 nan 0.000 0.429 234 S N 1.121 116.855 115.700 0.058 0.000 2.614 234 S HA 0.247 4.718 4.470 0.001 0.000 0.265 234 S C 1.085 175.690 174.600 0.009 0.000 1.303 234 S CA 0.369 58.616 58.200 0.078 0.000 1.000 234 S CB 0.811 64.090 63.200 0.132 0.000 0.935 234 S HN 0.852 nan 8.310 nan 0.000 0.551 235 Q N 1.941 121.730 119.800 -0.018 0.000 2.028 235 Q HA -0.153 4.188 4.340 0.001 0.000 0.213 235 Q C -0.751 175.239 176.000 -0.016 0.000 1.017 235 Q CA 3.081 58.864 55.803 -0.033 0.000 0.875 235 Q CB -1.549 27.157 28.738 -0.054 0.000 0.962 235 Q HN 0.745 nan 8.270 nan 0.000 0.413 236 P HA -0.150 nan 4.420 nan 0.000 0.220 236 P C 1.087 178.392 177.300 0.008 0.000 1.148 236 P CA 0.946 64.044 63.100 -0.002 0.000 0.803 236 P CB 0.074 31.770 31.700 -0.006 0.000 0.782 237 L N 0.025 121.233 121.223 -0.025 0.000 2.168 237 L HA 0.183 4.523 4.340 0.001 0.000 0.203 237 L C 2.664 179.611 176.870 0.127 0.000 1.078 237 L CA 1.462 56.255 54.840 -0.078 0.000 0.780 237 L CB -1.739 40.128 42.059 -0.320 0.000 0.939 237 L HN -0.123 nan 8.230 nan 0.000 0.451 238 A N -0.754 122.129 122.820 0.105 0.000 1.940 238 A HA -0.248 4.072 4.320 0.001 0.000 0.219 238 A C 2.127 179.773 177.584 0.103 0.000 1.176 238 A CA 1.841 53.959 52.037 0.135 0.000 0.631 238 A CB -0.577 18.413 19.000 -0.017 0.000 0.814 238 A HN 0.550 nan 8.150 nan 0.000 0.446 239 E N -1.168 119.074 120.200 0.071 0.000 2.204 239 E HA -0.166 4.185 4.350 0.001 0.000 0.195 239 E C 1.361 178.029 176.600 0.113 0.000 0.990 239 E CA 1.142 57.583 56.400 0.068 0.000 0.821 239 E CB -0.280 29.448 29.700 0.047 0.000 0.750 239 E HN 0.694 nan 8.360 nan 0.000 0.477 240 C N 0.102 119.512 119.300 0.184 0.000 2.791 240 C HA 0.219 4.679 4.460 0.001 0.000 0.270 240 C C 1.096 176.230 174.990 0.239 0.000 1.257 240 C CA -1.240 57.910 59.018 0.219 0.000 1.699 240 C CB -1.021 26.878 27.740 0.265 0.000 1.904 240 C HN 0.424 nan 8.230 nan 0.000 0.603 241 C N 2.779 122.197 119.300 0.197 0.000 2.619 241 C HA 0.326 4.787 4.460 0.001 0.000 0.389 241 C C 1.880 176.842 174.990 -0.046 0.000 1.314 241 C CA 0.363 59.336 59.018 -0.076 0.000 1.678 241 C CB -1.070 26.608 27.740 -0.103 0.000 2.398 241 C HN 0.611 nan 8.230 nan 0.000 0.582 242 V N 2.214 122.090 119.914 -0.062 0.000 3.565 242 V HA 0.372 4.493 4.120 0.001 0.000 0.260 242 V C 0.470 176.561 176.094 -0.005 0.000 1.231 242 V CA 0.592 62.889 62.300 -0.004 0.000 1.100 242 V CB -0.593 31.251 31.823 0.036 0.000 0.807 242 V HN 0.879 nan 8.190 nan 0.000 0.454 243 E N 0.500 120.681 120.200 -0.032 0.000 2.352 243 E HA 0.576 4.927 4.350 0.001 0.000 0.280 243 E C -1.135 175.418 176.600 -0.079 0.000 0.930 243 E CA 0.015 56.427 56.400 0.021 0.000 0.765 243 E CB 2.489 32.304 29.700 0.190 0.000 1.219 243 E HN 0.511 nan 8.360 nan 0.000 0.434 244 T N -0.152 114.287 114.554 -0.190 0.000 2.883 244 T HA 0.940 5.291 4.350 0.001 0.000 0.296 244 T C -0.014 174.247 174.700 -0.733 0.000 1.117 244 T CA -0.334 61.520 62.100 -0.410 0.000 1.006 244 T CB 1.942 70.707 68.868 -0.172 0.000 1.191 244 T HN 0.682 nan 8.240 nan 0.000 0.508 245 G N -0.081 108.046 108.800 -1.123 0.000 2.368 245 G HA2 0.551 4.512 3.960 0.001 0.000 0.293 245 G HA3 0.551 4.512 3.960 0.001 0.000 0.293 245 G C -2.133 172.228 174.900 -0.897 0.000 1.467 245 G CA -0.934 43.412 45.100 -1.256 0.000 0.804 245 G HN 0.939 nan 8.290 nan 0.000 0.535 246 I N 0.946 121.293 120.570 -0.372 0.000 2.478 246 I HA 0.255 4.426 4.170 0.001 0.000 0.287 246 I C -1.207 175.133 176.117 0.371 0.000 1.042 246 I CA -0.695 60.614 61.300 0.015 0.000 1.067 246 I CB 2.332 40.315 38.000 -0.029 0.000 1.233 246 I HN 0.368 nan 8.210 nan 0.000 0.431 247 D N 5.788 126.500 120.400 0.519 0.000 2.435 247 D HA 0.070 4.711 4.640 0.001 0.000 0.230 247 D C 0.562 177.123 176.300 0.434 0.000 1.215 247 D CA 0.082 54.396 54.000 0.523 0.000 0.947 247 D CB 0.518 41.566 40.800 0.414 0.000 1.048 247 D HN 0.356 nan 8.370 nan 0.000 0.512 248 Y N 1.597 122.036 120.300 0.232 0.000 2.352 248 Y HA -0.099 4.452 4.550 0.001 0.000 0.292 248 Y C 2.259 178.287 175.900 0.213 0.000 1.136 248 Y CA 0.713 58.968 58.100 0.259 0.000 1.227 248 Y CB -0.058 38.583 38.460 0.300 0.000 0.991 248 Y HN 0.480 nan 8.280 nan 0.000 0.545 249 E N 0.293 120.681 120.200 0.314 0.000 2.077 249 E HA -0.190 4.160 4.350 0.001 0.000 0.193 249 E C 2.013 178.674 176.600 0.103 0.000 0.989 249 E CA 1.444 57.956 56.400 0.188 0.000 0.800 249 E CB -0.304 29.476 29.700 0.133 0.000 0.746 249 E HN 0.452 nan 8.360 nan 0.000 0.452 250 I N 0.390 120.998 120.570 0.063 0.000 2.439 250 I HA -0.177 3.994 4.170 0.001 0.000 0.251 250 I C 2.549 178.624 176.117 -0.071 0.000 1.139 250 I CA 0.617 61.899 61.300 -0.030 0.000 1.438 250 I CB -0.076 37.859 38.000 -0.110 0.000 1.085 250 I HN 0.025 nan 8.210 nan 0.000 0.427 251 R N 0.871 121.294 120.500 -0.127 0.000 2.235 251 R HA -0.023 4.318 4.340 0.001 0.000 0.213 251 R C 1.852 177.917 176.300 -0.393 0.000 1.059 251 R CA 1.108 56.979 56.100 -0.382 0.000 0.997 251 R CB -0.400 29.422 30.300 -0.796 0.000 0.884 251 R HN 0.107 nan 8.270 nan 0.000 0.462 252 S N -0.049 115.616 115.700 -0.059 0.000 2.603 252 S HA 0.171 4.642 4.470 0.001 0.000 0.220 252 S C 0.461 175.115 174.600 0.090 0.000 0.967 252 S CA 0.026 58.311 58.200 0.142 0.000 0.920 252 S CB -0.114 63.225 63.200 0.232 0.000 0.773 252 S HN 0.263 nan 8.310 nan 0.000 0.529 253 M N 1.312 120.944 119.600 0.055 0.000 2.157 253 M HA 0.191 4.671 4.480 0.001 0.000 0.304 253 M C 0.563 176.935 176.300 0.119 0.000 1.171 253 M CA -0.069 55.287 55.300 0.093 0.000 1.157 253 M CB 0.216 32.877 32.600 0.102 0.000 1.403 253 M HN -0.019 nan 8.290 nan 0.000 0.473 254 E N 0.939 121.221 120.200 0.137 0.000 2.390 254 E HA 0.016 4.366 4.350 0.001 0.000 0.261 254 E C -0.405 176.306 176.600 0.183 0.000 1.076 254 E CA 0.151 56.611 56.400 0.101 0.000 0.905 254 E CB 0.492 30.209 29.700 0.028 0.000 0.984 254 E HN 0.453 nan 8.360 nan 0.000 0.427 255 K N 1.672 122.136 120.400 0.106 0.000 3.278 255 K HA -0.151 4.170 4.320 0.001 0.000 0.270 255 K C -2.430 174.313 176.600 0.238 0.000 0.955 255 K CA 0.390 56.750 56.287 0.121 0.000 0.723 255 K CB -0.784 31.743 32.500 0.045 0.000 1.382 255 K HN 0.367 nan 8.250 nan 0.000 0.461 256 P HA 0.113 nan 4.420 nan 0.000 0.283 256 P C -0.385 177.081 177.300 0.277 0.000 1.271 256 P CA -0.577 62.642 63.100 0.198 0.000 0.841 256 P CB 1.750 33.513 31.700 0.106 0.000 1.122 257 S N 0.286 116.141 115.700 0.258 0.000 2.593 257 S HA 0.068 4.538 4.470 0.001 0.000 0.269 257 S C 1.136 175.840 174.600 0.174 0.000 1.334 257 S CA -0.247 58.103 58.200 0.249 0.000 1.015 257 S CB -0.192 63.073 63.200 0.107 0.000 0.912 257 S HN 0.491 nan 8.310 nan 0.000 0.541 258 D N 1.045 121.412 120.400 -0.055 0.000 2.348 258 D HA -0.067 4.574 4.640 0.001 0.000 0.216 258 D C 0.342 176.577 176.300 -0.107 0.000 0.970 258 D CA 1.019 54.774 54.000 -0.408 0.000 0.889 258 D CB -0.480 39.777 40.800 -0.905 0.000 0.912 258 D HN 0.616 nan 8.370 nan 0.000 0.524 259 H N 0.049 119.186 119.070 0.112 0.000 2.479 259 H HA 0.613 5.169 4.556 0.001 0.000 0.335 259 H C -0.295 175.209 175.328 0.293 0.000 1.142 259 H CA -0.874 55.315 56.048 0.234 0.000 1.234 259 H CB 1.798 31.695 29.762 0.225 0.000 1.503 259 H HN 0.049 nan 8.280 nan 0.000 0.510 260 A N 4.049 127.088 122.820 0.366 0.000 2.306 260 A HA 0.363 4.684 4.320 0.001 0.000 0.314 260 A C -2.320 175.452 177.584 0.312 0.000 1.164 260 A CA -1.662 50.525 52.037 0.249 0.000 0.822 260 A CB 0.315 19.440 19.000 0.207 0.000 1.130 260 A HN 0.428 nan 8.150 nan 0.000 0.496 261 P HA 0.283 nan 4.420 nan 0.000 0.271 261 P C -0.332 177.092 177.300 0.207 0.000 1.216 261 P CA 0.156 63.313 63.100 0.094 0.000 0.776 261 P CB 0.935 32.450 31.700 -0.308 0.000 0.881 262 V N 0.524 120.571 119.914 0.221 0.000 2.864 262 V HA 0.903 5.023 4.120 0.001 0.000 0.314 262 V C -0.957 175.298 176.094 0.268 0.000 1.073 262 V CA -0.870 61.535 62.300 0.175 0.000 0.956 262 V CB 1.755 33.629 31.823 0.085 0.000 1.023 262 V HN 0.882 nan 8.190 nan 0.000 0.435 263 W N 2.170 123.485 121.300 0.024 0.000 3.075 263 W HA 0.967 5.629 4.660 0.003 0.000 0.334 263 W C -1.104 175.459 176.519 0.073 0.000 1.243 263 W CA -0.753 56.609 57.345 0.030 0.000 1.170 263 W CB 1.263 30.647 29.460 -0.127 0.000 1.452 263 W HN 1.058 nan 8.180 nan 0.000 0.572 264 A N 1.529 124.529 122.820 0.300 0.000 2.488 264 A HA 0.759 5.079 4.320 0.001 0.000 0.298 264 A C -1.314 176.316 177.584 0.076 0.000 1.044 264 A CA -0.705 51.343 52.037 0.017 0.000 0.693 264 A CB 1.672 20.621 19.000 -0.084 0.000 1.272 264 A HN 0.598 nan 8.150 nan 0.000 0.402 265 T N 2.044 116.520 114.554 -0.129 0.000 2.792 265 T HA 0.638 4.989 4.350 0.001 0.000 0.280 265 T C -1.117 173.397 174.700 -0.310 0.000 0.990 265 T CA 0.116 62.207 62.100 -0.015 0.000 0.960 265 T CB 0.192 69.153 68.868 0.156 0.000 0.939 265 T HN 0.337 nan 8.240 nan 0.000 0.439 266 F N 2.592 122.692 119.950 0.249 0.000 2.449 266 F HA 0.674 5.201 4.527 0.001 0.000 0.342 266 F C 0.547 176.439 175.800 0.153 0.000 1.127 266 F CA -0.958 57.157 58.000 0.192 0.000 0.975 266 F CB 1.484 40.617 39.000 0.220 0.000 1.146 266 F HN 0.241 nan 8.300 nan 0.000 0.444 267 R N 3.175 123.823 120.500 0.246 0.000 2.535 267 R HA 0.460 4.801 4.340 0.001 0.000 0.274 267 R C -1.220 175.162 176.300 0.136 0.000 1.090 267 R CA -0.721 55.482 56.100 0.173 0.000 0.930 267 R CB 2.009 32.386 30.300 0.129 0.000 1.223 267 R HN 0.796 nan 8.270 nan 0.000 0.441 268 R N 0.000 120.570 120.500 0.117 0.000 2.786 268 R HA 0.000 4.341 4.340 0.001 0.000 0.208 268 R CA 0.000 56.154 56.100 0.091 0.000 0.921 268 R CB 0.000 30.351 30.300 0.085 0.000 0.687 268 R HN 0.000 nan 8.270 nan 0.000 0.535