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 3ih9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRHPIPDYLA SLVTELGAVN PGETAQYIPV LAEADPDRFG IALATPTGRL DATA SEQUENCE HCAGDADVEF TIQSASKPFT YAAALVDRGF AAVDRQVGLN PSGEAFNELS DATA SEQUENCE LEAESHRPDN AMINAGALAV HQLLVGPEAS RKERLDRAVE IMSLLAGRRL DATA SEQUENCE SVDWETYESE MAVSDRNLSL AHMLRSYGVL QDSAEEIVAG YVAQCAVLVT DATA SEQUENCE VKDLAVMGAC LATGGIHPMT GERMLPSIVA RRVVSVMTSS GMYDAAGQWL DATA SEQUENCE ADVGIPAKSG VAGGVLGALP GRVGIGVFSP RLDEVGNSAR GVLACRRLSE DATA SEQUENCE DFRLHLMDGD SLGGTAVRFV EREGDRVFLH LQGVIRFGGA EAVLDALTDL DATA SEQUENCE RTGAEKPGTG WDAAVYPRWQ EAAADRAALS AATGGGAVHE AAAAAARDEN DATA SEQUENCE DGPIRTVVLN LARVDRIDDV GRRLIAEGVR RLQADGVRVE VEDPERIL 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 R N 1.271 121.782 120.500 0.018 0.000 2.404 2 R HA 0.413 4.786 4.340 0.055 0.000 0.291 2 R C -0.344 175.983 176.300 0.045 0.000 1.025 2 R CA -0.924 55.206 56.100 0.049 0.000 0.991 2 R CB 0.816 31.148 30.300 0.053 0.000 1.053 2 R HN 0.632 nan 8.270 nan 0.000 0.479 3 H N 5.227 124.312 119.070 0.024 0.000 3.004 3 H HA 0.008 4.596 4.556 0.054 0.000 0.316 3 H C -1.412 173.906 175.328 -0.018 0.000 1.014 3 H CA -1.249 54.799 56.048 0.001 0.000 1.454 3 H CB 1.177 30.954 29.762 0.026 0.000 1.472 3 H HN 0.403 nan 8.280 nan 0.000 0.571 4 P HA -0.135 nan 4.420 nan 0.000 0.223 4 P C 1.742 179.138 177.300 0.161 0.000 1.151 4 P CA 0.440 63.590 63.100 0.082 0.000 0.787 4 P CB 0.580 32.285 31.700 0.009 0.000 0.788 5 I N 0.897 121.573 120.570 0.176 0.000 2.142 5 I HA -0.130 4.073 4.170 0.055 0.000 0.240 5 I C -0.448 175.738 176.117 0.116 0.000 1.078 5 I CA 1.648 62.953 61.300 0.009 0.000 1.343 5 I CB -2.779 34.905 38.000 -0.527 0.000 1.046 5 I HN 0.017 nan 8.210 nan 0.000 0.405 6 P HA -0.131 nan 4.420 nan 0.000 0.216 6 P C 1.121 178.488 177.300 0.112 0.000 1.150 6 P CA 1.454 64.623 63.100 0.115 0.000 0.837 6 P CB 0.010 31.780 31.700 0.116 0.000 0.786 7 D N -1.914 118.558 120.400 0.120 0.000 2.117 7 D HA -0.181 4.492 4.640 0.055 0.000 0.198 7 D C 1.874 178.229 176.300 0.093 0.000 0.982 7 D CA 1.092 55.145 54.000 0.089 0.000 0.828 7 D CB -1.090 39.764 40.800 0.089 0.000 0.967 7 D HN 0.228 nan 8.370 nan 0.000 0.464 8 Y N 1.606 121.949 120.300 0.071 0.000 2.165 8 Y HA -0.184 4.401 4.550 0.057 0.000 0.286 8 Y C 2.080 178.010 175.900 0.050 0.000 1.155 8 Y CA 1.396 59.546 58.100 0.083 0.000 1.164 8 Y CB -0.346 38.238 38.460 0.206 0.000 0.978 8 Y HN -0.083 nan 8.280 nan 0.000 0.513 9 L N -0.162 121.124 121.223 0.105 0.000 2.093 9 L HA -0.180 4.192 4.340 0.055 0.000 0.208 9 L C 2.838 179.619 176.870 -0.149 0.000 1.085 9 L CA 1.048 55.880 54.840 -0.013 0.000 0.755 9 L CB -1.102 41.028 42.059 0.117 0.000 0.904 9 L HN 0.374 nan 8.230 nan 0.000 0.435 10 A N -0.282 122.485 122.820 -0.088 0.000 1.902 10 A HA -0.180 4.173 4.320 0.055 0.000 0.217 10 A C 2.533 180.031 177.584 -0.143 0.000 1.181 10 A CA 2.032 54.010 52.037 -0.098 0.000 0.623 10 A CB -0.578 18.398 19.000 -0.041 0.000 0.818 10 A HN 0.368 nan 8.150 nan 0.000 0.443 11 S N -0.433 115.164 115.700 -0.172 0.000 2.359 11 S HA -0.153 4.349 4.470 0.055 0.000 0.224 11 S C 1.857 176.310 174.600 -0.244 0.000 1.035 11 S CA 1.497 59.583 58.200 -0.190 0.000 1.018 11 S CB -0.461 62.612 63.200 -0.211 0.000 0.876 11 S HN 0.424 nan 8.310 nan 0.000 0.448 12 L N 1.879 122.867 121.223 -0.392 0.000 2.042 12 L HA -0.054 4.318 4.340 0.055 0.000 0.210 12 L C 2.228 178.971 176.870 -0.212 0.000 1.076 12 L CA 1.487 56.127 54.840 -0.332 0.000 0.749 12 L CB -0.762 41.042 42.059 -0.426 0.000 0.893 12 L HN 0.137 nan 8.230 nan 0.000 0.432 13 V N -1.182 118.550 119.914 -0.303 0.000 2.407 13 V HA -0.303 3.850 4.120 0.055 0.000 0.248 13 V C 2.413 178.431 176.094 -0.127 0.000 1.055 13 V CA 2.176 64.220 62.300 -0.426 0.000 1.049 13 V CB -0.969 30.594 31.823 -0.434 0.000 0.662 13 V HN 0.515 nan 8.190 nan 0.000 0.455 14 T N -0.891 113.609 114.554 -0.090 0.000 2.770 14 T HA -0.166 4.217 4.350 0.055 0.000 0.263 14 T C 1.866 176.569 174.700 0.006 0.000 1.039 14 T CA 1.585 63.669 62.100 -0.026 0.000 1.142 14 T CB -0.085 68.759 68.868 -0.040 0.000 0.868 14 T HN 0.606 nan 8.240 nan 0.000 0.435 15 E N 0.788 120.977 120.200 -0.019 0.000 2.007 15 E HA -0.102 4.281 4.350 0.055 0.000 0.194 15 E C 2.111 178.738 176.600 0.045 0.000 0.999 15 E CA 1.049 57.447 56.400 -0.003 0.000 0.811 15 E CB -0.200 29.477 29.700 -0.037 0.000 0.762 15 E HN 0.393 nan 8.360 nan 0.000 0.450 16 L N 0.002 121.285 121.223 0.101 0.000 2.275 16 L HA -0.034 4.339 4.340 0.055 0.000 0.215 16 L C 2.353 179.326 176.870 0.172 0.000 1.119 16 L CA 0.731 55.664 54.840 0.155 0.000 0.790 16 L CB -0.323 41.897 42.059 0.267 0.000 0.919 16 L HN 0.260 nan 8.230 nan 0.000 0.443 17 G N -0.573 108.378 108.800 0.252 0.000 2.848 17 G HA2 0.018 4.011 3.960 0.055 0.000 0.208 17 G HA3 0.018 4.011 3.960 0.055 0.000 0.208 17 G C 1.673 176.617 174.900 0.073 0.000 1.152 17 G CA 0.561 45.788 45.100 0.211 0.000 0.789 17 G HN 0.412 nan 8.290 nan 0.000 0.531 18 A N -0.259 122.589 122.820 0.047 0.000 2.070 18 A HA 0.339 4.692 4.320 0.055 0.000 0.220 18 A C 1.240 178.823 177.584 -0.000 0.000 1.159 18 A CA 1.562 53.609 52.037 0.017 0.000 0.656 18 A CB -0.298 18.708 19.000 0.010 0.000 0.800 18 A HN 0.854 nan 8.150 nan 0.000 0.453 19 V N -4.651 115.255 119.914 -0.014 0.000 3.167 19 V HA 0.772 4.925 4.120 0.055 0.000 0.310 19 V C -0.801 175.250 176.094 -0.072 0.000 1.207 19 V CA -0.989 61.289 62.300 -0.036 0.000 1.059 19 V CB 1.924 33.726 31.823 -0.034 0.000 1.079 19 V HN 0.122 nan 8.190 nan 0.000 0.446 20 N N 1.710 120.361 118.700 -0.081 0.000 2.732 20 N HA 0.436 5.209 4.740 0.055 0.000 0.230 20 N C -2.541 172.909 175.510 -0.100 0.000 1.487 20 N CA -0.740 52.237 53.050 -0.120 0.000 0.765 20 N CB 1.008 39.425 38.487 -0.116 0.000 1.384 20 N HN 0.812 nan 8.380 nan 0.000 0.530 21 P HA 0.463 nan 4.420 nan 0.000 0.274 21 P C 0.807 178.062 177.300 -0.076 0.000 1.260 21 P CA 0.425 63.483 63.100 -0.070 0.000 0.793 21 P CB 0.438 32.105 31.700 -0.057 0.000 1.048 22 G N 0.189 108.955 108.800 -0.056 0.000 2.525 22 G HA2 -0.092 3.901 3.960 0.055 0.000 0.248 22 G HA3 -0.092 3.901 3.960 0.055 0.000 0.248 22 G C -0.753 174.116 174.900 -0.053 0.000 1.238 22 G CA 0.424 45.493 45.100 -0.052 0.000 0.926 22 G HN 1.036 nan 8.290 nan 0.000 0.574 23 E N -2.362 117.806 120.200 -0.053 0.000 2.409 23 E HA 0.564 4.947 4.350 0.055 0.000 0.280 23 E C -0.144 176.426 176.600 -0.049 0.000 1.079 23 E CA -0.362 56.008 56.400 -0.050 0.000 0.840 23 E CB 0.489 30.169 29.700 -0.035 0.000 1.309 23 E HN 1.340 nan 8.360 nan 0.000 0.447 24 T N -0.945 113.579 114.554 -0.050 0.000 2.860 24 T HA 0.515 4.898 4.350 0.055 0.000 0.299 24 T C 0.746 175.428 174.700 -0.031 0.000 1.045 24 T CA -0.297 61.775 62.100 -0.047 0.000 1.071 24 T CB 0.934 69.772 68.868 -0.051 0.000 0.985 24 T HN 0.790 nan 8.240 nan 0.000 0.537 25 A N 2.303 125.109 122.820 -0.024 0.000 2.545 25 A HA 0.151 4.503 4.320 0.055 0.000 0.253 25 A C 1.458 179.007 177.584 -0.059 0.000 1.074 25 A CA -0.444 51.595 52.037 0.003 0.000 0.760 25 A CB -0.086 18.925 19.000 0.020 0.000 1.005 25 A HN 0.847 nan 8.150 nan 0.000 0.506 26 Q N 2.020 121.823 119.800 0.005 0.000 2.354 26 Q HA -0.107 4.266 4.340 0.055 0.000 0.203 26 Q C 1.649 177.645 176.000 -0.006 0.000 0.933 26 Q CA 1.612 57.407 55.803 -0.012 0.000 0.901 26 Q CB -0.404 28.345 28.738 0.019 0.000 1.007 26 Q HN 1.100 nan 8.270 nan 0.000 0.495 27 Y N 1.443 121.741 120.300 -0.004 0.000 2.193 27 Y HA -0.116 4.466 4.550 0.054 0.000 0.285 27 Y C 0.998 176.896 175.900 -0.003 0.000 1.166 27 Y CA 0.478 58.575 58.100 -0.004 0.000 1.181 27 Y CB -0.474 37.984 38.460 -0.003 0.000 0.976 27 Y HN 0.005 nan 8.280 nan 0.000 0.520 28 I N -1.583 118.627 120.570 -0.600 0.000 2.465 28 I HA 0.375 4.578 4.170 0.055 0.000 0.291 28 I C -2.020 173.947 176.117 -0.250 0.000 1.014 28 I CA -2.860 58.223 61.300 -0.362 0.000 1.093 28 I CB 2.186 39.922 38.000 -0.441 0.000 1.267 28 I HN -0.283 nan 8.210 nan 0.000 0.431 29 P HA -0.223 nan 4.420 nan 0.000 0.217 29 P C 1.608 178.860 177.300 -0.081 0.000 1.148 29 P CA 1.176 64.228 63.100 -0.080 0.000 0.828 29 P CB 0.450 32.124 31.700 -0.043 0.000 0.783 30 V N -0.425 119.436 119.914 -0.090 0.000 2.490 30 V HA -0.179 3.974 4.120 0.055 0.000 0.250 30 V C 2.403 178.455 176.094 -0.071 0.000 1.061 30 V CA 1.562 63.825 62.300 -0.061 0.000 1.064 30 V CB -0.854 30.942 31.823 -0.046 0.000 0.670 30 V HN -0.000 nan 8.190 nan 0.000 0.461 31 L N -0.637 120.502 121.223 -0.139 0.000 2.298 31 L HA 0.215 4.588 4.340 0.055 0.000 0.209 31 L C 2.609 179.419 176.870 -0.100 0.000 1.084 31 L CA 0.981 55.747 54.840 -0.123 0.000 0.816 31 L CB -0.610 41.319 42.059 -0.217 0.000 0.967 31 L HN 0.348 nan 8.230 nan 0.000 0.460 32 A N -0.233 122.515 122.820 -0.119 0.000 2.014 32 A HA -0.107 4.246 4.320 0.055 0.000 0.218 32 A C 1.942 179.497 177.584 -0.049 0.000 1.163 32 A CA 1.120 53.110 52.037 -0.079 0.000 0.652 32 A CB -0.104 18.851 19.000 -0.075 0.000 0.808 32 A HN 0.295 nan 8.150 nan 0.000 0.449 33 E N 0.015 120.190 120.200 -0.042 0.000 2.472 33 E HA 0.260 4.643 4.350 0.055 0.000 0.196 33 E C 0.811 177.405 176.600 -0.010 0.000 1.033 33 E CA 0.511 56.897 56.400 -0.023 0.000 0.886 33 E CB -0.362 29.327 29.700 -0.018 0.000 0.944 33 E HN 0.518 nan 8.360 nan 0.000 0.492 34 A N 2.293 125.110 122.820 -0.006 0.000 2.531 34 A HA -0.030 4.323 4.320 0.055 0.000 0.236 34 A C 0.121 177.713 177.584 0.013 0.000 1.062 34 A CA -0.204 51.845 52.037 0.020 0.000 0.760 34 A CB -0.078 18.948 19.000 0.044 0.000 0.995 34 A HN 0.007 nan 8.150 nan 0.000 0.501 35 D N 2.698 123.116 120.400 0.029 0.000 2.520 35 D HA 0.087 4.760 4.640 0.055 0.000 0.243 35 D C -1.163 175.128 176.300 -0.015 0.000 1.160 35 D CA -0.756 53.253 54.000 0.015 0.000 0.877 35 D CB 0.764 41.586 40.800 0.036 0.000 1.150 35 D HN 0.250 nan 8.370 nan 0.000 0.494 36 P HA 0.020 nan 4.420 nan 0.000 0.245 36 P C -0.019 177.218 177.300 -0.104 0.000 1.203 36 P CA 0.108 63.154 63.100 -0.090 0.000 0.792 36 P CB 0.353 32.006 31.700 -0.078 0.000 0.997 37 D N 1.205 121.571 120.400 -0.057 0.000 2.845 37 D HA 0.148 4.821 4.640 0.055 0.000 0.235 37 D C -0.297 175.993 176.300 -0.017 0.000 1.158 37 D CA -0.084 53.894 54.000 -0.037 0.000 0.990 37 D CB -0.449 40.344 40.800 -0.011 0.000 1.094 37 D HN 0.044 nan 8.370 nan 0.000 0.486 38 R N 1.206 121.666 120.500 -0.067 0.000 2.604 38 R HA 0.487 4.860 4.340 0.055 0.000 0.281 38 R C -1.492 174.774 176.300 -0.058 0.000 1.020 38 R CA -0.885 55.197 56.100 -0.030 0.000 0.899 38 R CB 1.941 32.231 30.300 -0.017 0.000 1.205 38 R HN 0.037 nan 8.270 nan 0.000 0.450 39 F N 1.109 120.986 119.950 -0.122 0.000 2.839 39 F HA 0.589 5.147 4.527 0.052 0.000 0.344 39 F C -1.187 174.627 175.800 0.024 0.000 1.242 39 F CA -0.805 57.127 58.000 -0.112 0.000 1.091 39 F CB 1.824 40.771 39.000 -0.089 0.000 1.374 39 F HN 0.607 nan 8.300 nan 0.000 0.553 40 G N 5.124 114.102 108.800 0.296 0.000 2.619 40 G HA2 0.765 4.758 3.960 0.055 0.000 0.296 40 G HA3 0.765 4.758 3.960 0.055 0.000 0.296 40 G C -2.158 172.820 174.900 0.130 0.000 1.334 40 G CA -0.901 44.283 45.100 0.139 0.000 0.934 40 G HN 0.782 nan 8.290 nan 0.000 0.476 41 I N -0.136 120.465 120.570 0.051 0.000 2.775 41 I HA 0.713 4.915 4.170 0.055 0.000 0.295 41 I C -1.093 175.083 176.117 0.099 0.000 1.287 41 I CA -0.935 60.420 61.300 0.092 0.000 1.029 41 I CB 2.111 40.125 38.000 0.023 0.000 1.282 41 I HN 0.888 nan 8.210 nan 0.000 0.426 42 A N 7.563 130.459 122.820 0.127 0.000 2.486 42 A HA 0.835 5.187 4.320 0.055 0.000 0.300 42 A C -1.991 175.661 177.584 0.112 0.000 1.048 42 A CA -0.539 51.562 52.037 0.107 0.000 0.696 42 A CB 1.791 20.842 19.000 0.085 0.000 1.278 42 A HN 0.620 nan 8.150 nan 0.000 0.405 43 L N 1.570 122.854 121.223 0.102 0.000 2.356 43 L HA 0.724 5.096 4.340 0.055 0.000 0.277 43 L C 0.154 177.031 176.870 0.012 0.000 0.996 43 L CA -0.646 54.251 54.840 0.095 0.000 0.822 43 L CB 1.988 44.144 42.059 0.160 0.000 1.256 43 L HN 0.848 nan 8.230 nan 0.000 0.413 44 A N 1.822 124.641 122.820 -0.002 0.000 2.287 44 A HA 0.690 5.043 4.320 0.055 0.000 0.317 44 A C 0.137 177.693 177.584 -0.046 0.000 1.220 44 A CA -0.485 51.517 52.037 -0.058 0.000 0.835 44 A CB 1.134 20.106 19.000 -0.046 0.000 1.180 44 A HN 0.698 nan 8.150 nan 0.000 0.500 45 T N 0.481 114.987 114.554 -0.079 0.000 2.874 45 T HA 0.483 4.866 4.350 0.055 0.000 0.281 45 T C -1.911 172.770 174.700 -0.032 0.000 0.994 45 T CA -1.440 60.637 62.100 -0.038 0.000 1.015 45 T CB 0.884 69.733 68.868 -0.031 0.000 1.028 45 T HN 0.240 nan 8.240 nan 0.000 0.523 46 P HA -0.029 nan 4.420 nan 0.000 0.217 46 P C 1.576 178.874 177.300 -0.004 0.000 1.150 46 P CA 1.207 64.303 63.100 -0.007 0.000 0.832 46 P CB -0.210 31.492 31.700 0.004 0.000 0.787 47 T N -5.443 109.110 114.554 -0.001 0.000 3.113 47 T HA 0.301 4.684 4.350 0.055 0.000 0.256 47 T C 1.361 176.061 174.700 0.000 0.000 1.131 47 T CA 0.565 62.668 62.100 0.005 0.000 1.074 47 T CB -0.617 68.259 68.868 0.013 0.000 0.944 47 T HN 0.229 nan 8.240 nan 0.000 0.516 48 G N 1.153 109.942 108.800 -0.018 0.000 2.145 48 G HA2 -0.117 3.876 3.960 0.055 0.000 0.145 48 G HA3 -0.117 3.876 3.960 0.055 0.000 0.145 48 G C -0.117 174.746 174.900 -0.061 0.000 1.017 48 G CA -0.829 44.259 45.100 -0.020 0.000 0.682 48 G HN 0.476 nan 8.290 nan 0.000 0.504 49 R N -0.602 119.828 120.500 -0.117 0.000 2.643 49 R HA 0.842 5.215 4.340 0.055 0.000 0.272 49 R C -0.624 175.459 176.300 -0.361 0.000 0.995 49 R CA -1.204 54.752 56.100 -0.240 0.000 1.032 49 R CB 1.542 31.670 30.300 -0.286 0.000 1.126 49 R HN 0.487 nan 8.270 nan 0.000 0.505 50 L N 2.673 123.624 121.223 -0.454 0.000 2.504 50 L HA 0.329 4.702 4.340 0.055 0.000 0.265 50 L C -1.330 175.312 176.870 -0.380 0.000 0.975 50 L CA -0.237 54.388 54.840 -0.358 0.000 0.864 50 L CB 0.868 42.834 42.059 -0.156 0.000 1.212 50 L HN 0.515 nan 8.230 nan 0.000 0.416 51 H N 4.200 123.229 119.070 -0.069 0.000 2.488 51 H HA 0.691 5.279 4.556 0.052 0.000 0.322 51 H C -0.236 175.091 175.328 -0.003 0.000 1.078 51 H CA -0.434 55.577 56.048 -0.062 0.000 1.260 51 H CB 1.322 31.024 29.762 -0.100 0.000 1.425 51 H HN 0.828 nan 8.280 nan 0.000 0.471 52 C N 1.091 120.459 119.300 0.113 0.000 3.259 52 C HA 1.028 5.521 4.460 0.055 0.000 0.328 52 C C -0.259 174.767 174.990 0.060 0.000 1.425 52 C CA -0.863 58.203 59.018 0.081 0.000 1.465 52 C CB 1.099 28.872 27.740 0.055 0.000 1.890 52 C HN 1.026 nan 8.230 nan 0.000 0.450 53 A N -0.176 122.661 122.820 0.030 0.000 2.599 53 A HA 0.929 5.282 4.320 0.055 0.000 0.294 53 A C 0.081 177.642 177.584 -0.039 0.000 1.055 53 A CA 0.829 52.859 52.037 -0.011 0.000 0.683 53 A CB 0.387 19.360 19.000 -0.045 0.000 1.278 53 A HN 3.186 nan 8.150 nan 0.000 0.412 54 G N 0.612 109.387 108.800 -0.043 0.000 2.641 54 G HA2 -0.119 3.874 3.960 0.055 0.000 0.254 54 G HA3 -0.119 3.874 3.960 0.055 0.000 0.254 54 G C -0.421 174.509 174.900 0.049 0.000 1.315 54 G CA 0.169 45.251 45.100 -0.031 0.000 0.907 54 G HN 1.137 nan 8.290 nan 0.000 0.572 55 D N 1.549 122.015 120.400 0.110 0.000 2.598 55 D HA 0.341 5.013 4.640 0.055 0.000 0.231 55 D C 1.282 177.725 176.300 0.238 0.000 1.127 55 D CA 0.895 55.011 54.000 0.192 0.000 1.126 55 D CB -0.040 40.931 40.800 0.285 0.000 1.124 55 D HN 0.884 nan 8.370 nan 0.000 0.485 56 A N 0.935 123.844 122.820 0.148 0.000 2.308 56 A HA 0.008 4.361 4.320 0.055 0.000 0.217 56 A C 1.204 178.844 177.584 0.092 0.000 1.216 56 A CA 0.035 52.157 52.037 0.141 0.000 0.864 56 A CB 0.538 19.594 19.000 0.094 0.000 0.902 56 A HN 0.146 nan 8.150 nan 0.000 0.499 57 D N -0.270 120.177 120.400 0.078 0.000 2.469 57 D HA 0.184 4.857 4.640 0.055 0.000 0.215 57 D C -0.421 175.885 176.300 0.009 0.000 1.154 57 D CA 0.269 54.285 54.000 0.026 0.000 0.832 57 D CB 1.063 41.877 40.800 0.024 0.000 1.008 57 D HN 0.116 nan 8.370 nan 0.000 0.506 58 V N 1.996 121.938 119.914 0.047 0.000 2.432 58 V HA 0.109 4.262 4.120 0.055 0.000 0.275 58 V C 0.640 176.661 176.094 -0.121 0.000 1.043 58 V CA -0.498 61.821 62.300 0.031 0.000 0.925 58 V CB 1.679 33.615 31.823 0.188 0.000 0.985 58 V HN -0.056 nan 8.190 nan 0.000 0.466 59 E N 4.533 124.641 120.200 -0.154 0.000 2.366 59 E HA 0.564 4.947 4.350 0.055 0.000 0.266 59 E C -0.946 175.495 176.600 -0.265 0.000 1.051 59 E CA -0.089 56.118 56.400 -0.321 0.000 0.884 59 E CB 1.197 30.759 29.700 -0.230 0.000 1.006 59 E HN 0.604 nan 8.360 nan 0.000 0.417 60 F N -2.350 117.423 119.950 -0.295 0.000 2.668 60 F HA 0.343 4.901 4.527 0.053 0.000 0.309 60 F C -0.414 175.298 175.800 -0.148 0.000 1.117 60 F CA -1.399 56.465 58.000 -0.227 0.000 0.951 60 F CB 0.467 39.245 39.000 -0.369 0.000 1.323 60 F HN 0.219 nan 8.300 nan 0.000 0.451 61 T N 0.018 114.645 114.554 0.122 0.000 2.870 61 T HA 0.251 4.634 4.350 0.055 0.000 0.300 61 T C 0.921 175.733 174.700 0.186 0.000 0.989 61 T CA -0.373 61.754 62.100 0.044 0.000 1.139 61 T CB 1.121 70.011 68.868 0.035 0.000 0.920 61 T HN 0.889 nan 8.240 nan 0.000 0.537 62 I N 1.464 122.070 120.570 0.060 0.000 2.614 62 I HA -0.173 4.030 4.170 0.055 0.000 0.258 62 I C 1.295 177.504 176.117 0.153 0.000 1.189 62 I CA 0.848 62.237 61.300 0.148 0.000 1.462 62 I CB -0.221 37.811 38.000 0.053 0.000 1.092 62 I HN 0.756 nan 8.210 nan 0.000 0.442 63 Q N -0.095 119.754 119.800 0.081 0.000 1.922 63 Q HA -0.366 4.007 4.340 0.055 0.000 0.422 63 Q C 1.496 177.538 176.000 0.070 0.000 0.813 63 Q CA 1.874 57.710 55.803 0.055 0.000 0.816 63 Q CB -1.676 27.126 28.738 0.108 0.000 3.720 63 Q HN 0.382 nan 8.270 nan 0.000 0.796 64 S N 0.739 116.504 115.700 0.108 0.000 2.440 64 S HA -0.116 4.387 4.470 0.055 0.000 0.240 64 S C 1.469 176.141 174.600 0.119 0.000 1.014 64 S CA 1.290 59.572 58.200 0.135 0.000 0.980 64 S CB -0.337 62.950 63.200 0.146 0.000 0.775 64 S HN 0.612 nan 8.310 nan 0.000 0.499 65 A N 1.109 124.011 122.820 0.136 0.000 2.248 65 A HA 0.007 4.360 4.320 0.055 0.000 0.210 65 A C 2.109 179.838 177.584 0.242 0.000 1.174 65 A CA 1.250 53.382 52.037 0.158 0.000 0.750 65 A CB -0.529 18.598 19.000 0.212 0.000 0.780 65 A HN 0.588 nan 8.150 nan 0.000 0.478 66 S N -0.478 115.355 115.700 0.221 0.000 2.478 66 S HA -0.022 4.481 4.470 0.055 0.000 0.222 66 S C 1.669 176.419 174.600 0.250 0.000 1.008 66 S CA 0.729 59.114 58.200 0.307 0.000 0.928 66 S CB -0.205 63.094 63.200 0.165 0.000 0.781 66 S HN 0.552 nan 8.310 nan 0.000 0.518 67 K N 2.129 122.618 120.400 0.149 0.000 2.089 67 K HA -0.075 4.278 4.320 0.055 0.000 0.210 67 K C -0.750 175.859 176.600 0.015 0.000 1.048 67 K CA 1.872 58.217 56.287 0.095 0.000 0.926 67 K CB -1.023 31.507 32.500 0.050 0.000 0.714 67 K HN 0.463 nan 8.250 nan 0.000 0.448 68 P HA -0.108 nan 4.420 nan 0.000 0.225 68 P C 0.887 178.047 177.300 -0.232 0.000 1.156 68 P CA 1.209 64.178 63.100 -0.218 0.000 0.787 68 P CB 0.026 31.468 31.700 -0.429 0.000 0.802 69 F N 0.907 120.907 119.950 0.083 0.000 2.270 69 F HA -0.066 4.497 4.527 0.059 0.000 0.295 69 F C 2.585 178.416 175.800 0.052 0.000 1.087 69 F CA 1.634 59.664 58.000 0.051 0.000 1.365 69 F CB -1.573 37.445 39.000 0.031 0.000 1.056 69 F HN -0.068 nan 8.300 nan 0.000 0.506 70 T N -2.294 112.399 114.554 0.233 0.000 2.857 70 T HA -0.241 4.142 4.350 0.055 0.000 0.266 70 T C 1.816 176.606 174.700 0.151 0.000 1.048 70 T CA 1.048 63.241 62.100 0.156 0.000 1.139 70 T CB -0.977 67.988 68.868 0.161 0.000 0.874 70 T HN 0.272 nan 8.240 nan 0.000 0.455 71 Y N 2.959 123.254 120.300 -0.008 0.000 2.165 71 Y HA 0.059 4.638 4.550 0.049 0.000 0.286 71 Y C 2.741 178.592 175.900 -0.081 0.000 1.155 71 Y CA 0.614 58.679 58.100 -0.058 0.000 1.164 71 Y CB -1.213 37.198 38.460 -0.082 0.000 0.978 71 Y HN 0.296 nan 8.280 nan 0.000 0.513 72 A N 0.544 123.349 122.820 -0.025 0.000 1.865 72 A HA -0.147 4.206 4.320 0.055 0.000 0.217 72 A C 2.547 180.076 177.584 -0.091 0.000 1.191 72 A CA 2.536 54.498 52.037 -0.125 0.000 0.623 72 A CB -1.597 17.399 19.000 -0.007 0.000 0.826 72 A HN 0.585 nan 8.150 nan 0.000 0.444 73 A N -0.283 122.532 122.820 -0.008 0.000 1.908 73 A HA 0.107 4.460 4.320 0.055 0.000 0.218 73 A C 2.522 180.078 177.584 -0.047 0.000 1.181 73 A CA 2.373 54.401 52.037 -0.014 0.000 0.627 73 A CB -1.088 17.917 19.000 0.009 0.000 0.818 73 A HN 1.162 nan 8.150 nan 0.000 0.445 74 A N -0.482 122.312 122.820 -0.043 0.000 1.902 74 A HA -0.047 4.306 4.320 0.055 0.000 0.217 74 A C 2.162 179.674 177.584 -0.120 0.000 1.181 74 A CA 1.534 53.541 52.037 -0.051 0.000 0.623 74 A CB -0.582 18.422 19.000 0.006 0.000 0.818 74 A HN 0.472 nan 8.150 nan 0.000 0.443 75 L N -0.579 120.502 121.223 -0.236 0.000 2.141 75 L HA -0.139 4.234 4.340 0.055 0.000 0.209 75 L C 2.415 179.153 176.870 -0.219 0.000 1.094 75 L CA 0.853 55.462 54.840 -0.384 0.000 0.763 75 L CB -0.274 41.355 42.059 -0.717 0.000 0.908 75 L HN 0.258 nan 8.230 nan 0.000 0.437 76 V N -0.781 119.052 119.914 -0.135 0.000 2.453 76 V HA -0.204 3.949 4.120 0.055 0.000 0.247 76 V C 1.894 177.968 176.094 -0.033 0.000 1.048 76 V CA 1.535 63.802 62.300 -0.056 0.000 1.049 76 V CB -0.429 31.374 31.823 -0.034 0.000 0.672 76 V HN 0.412 nan 8.190 nan 0.000 0.457 77 D N 0.138 120.513 120.400 -0.041 0.000 2.137 77 D HA -0.040 4.632 4.640 0.055 0.000 0.202 77 D C 2.288 178.578 176.300 -0.018 0.000 0.970 77 D CA 0.880 54.865 54.000 -0.024 0.000 0.837 77 D CB -0.097 40.688 40.800 -0.026 0.000 0.981 77 D HN 0.318 nan 8.370 nan 0.000 0.475 78 R N 0.085 120.568 120.500 -0.029 0.000 2.282 78 R HA 0.356 4.729 4.340 0.055 0.000 0.195 78 R C 1.146 177.445 176.300 -0.001 0.000 0.909 78 R CA 0.441 56.533 56.100 -0.013 0.000 1.039 78 R CB 0.337 30.629 30.300 -0.014 0.000 1.015 78 R HN 0.145 nan 8.270 nan 0.000 0.513 79 G N 0.781 109.571 108.800 -0.016 0.000 2.699 79 G HA2 -0.250 3.743 3.960 0.055 0.000 0.686 79 G HA3 -0.250 3.743 3.960 0.055 0.000 0.686 79 G C 0.169 175.085 174.900 0.027 0.000 1.301 79 G CA -0.451 44.678 45.100 0.048 0.000 0.816 79 G HN 0.019 nan 8.290 nan 0.000 0.595 80 F N 1.363 121.300 119.950 -0.020 0.000 2.102 80 F HA 0.085 4.641 4.527 0.049 0.000 0.298 80 F C 3.165 178.969 175.800 0.007 0.000 1.105 80 F CA 2.944 60.935 58.000 -0.015 0.000 1.239 80 F CB -0.714 38.274 39.000 -0.020 0.000 0.991 80 F HN 0.783 nan 8.300 nan 0.000 0.474 81 A N 0.058 122.996 122.820 0.197 0.000 1.883 81 A HA -0.174 4.179 4.320 0.055 0.000 0.217 81 A C 2.418 180.050 177.584 0.080 0.000 1.186 81 A CA 2.177 54.285 52.037 0.119 0.000 0.624 81 A CB -1.414 17.638 19.000 0.086 0.000 0.822 81 A HN 0.329 nan 8.150 nan 0.000 0.444 82 A N -0.891 121.964 122.820 0.059 0.000 1.930 82 A HA 0.057 4.410 4.320 0.055 0.000 0.217 82 A C 2.217 179.822 177.584 0.035 0.000 1.175 82 A CA 1.760 53.821 52.037 0.039 0.000 0.627 82 A CB -0.763 18.253 19.000 0.027 0.000 0.815 82 A HN 0.409 nan 8.150 nan 0.000 0.443 83 V N 0.456 120.382 119.914 0.020 0.000 2.379 83 V HA -0.171 3.982 4.120 0.055 0.000 0.245 83 V C 1.979 178.111 176.094 0.063 0.000 1.044 83 V CA 2.025 64.341 62.300 0.026 0.000 1.036 83 V CB -0.746 31.057 31.823 -0.033 0.000 0.664 83 V HN 0.456 nan 8.190 nan 0.000 0.453 84 D N 0.144 120.590 120.400 0.076 0.000 2.218 84 D HA -0.120 4.553 4.640 0.055 0.000 0.204 84 D C 2.363 178.710 176.300 0.078 0.000 0.976 84 D CA 0.913 54.972 54.000 0.098 0.000 0.853 84 D CB -0.248 40.629 40.800 0.129 0.000 0.939 84 D HN 0.386 nan 8.370 nan 0.000 0.481 85 R N 0.132 120.673 120.500 0.068 0.000 2.120 85 R HA -0.065 4.308 4.340 0.055 0.000 0.234 85 R C 1.833 178.171 176.300 0.062 0.000 1.123 85 R CA 0.861 56.998 56.100 0.062 0.000 0.975 85 R CB 0.051 30.383 30.300 0.053 0.000 0.866 85 R HN 0.227 nan 8.270 nan 0.000 0.446 86 Q N -0.464 119.370 119.800 0.056 0.000 2.373 86 Q HA 0.141 4.514 4.340 0.055 0.000 0.210 86 Q C 0.212 176.234 176.000 0.036 0.000 0.913 86 Q CA 0.539 56.372 55.803 0.050 0.000 0.911 86 Q CB 0.953 29.717 28.738 0.044 0.000 1.040 86 Q HN 0.057 nan 8.270 nan 0.000 0.521 87 V N 0.594 120.531 119.914 0.039 0.000 2.531 87 V HA 0.673 4.825 4.120 0.055 0.000 0.301 87 V C 0.434 176.542 176.094 0.023 0.000 1.034 87 V CA -0.761 61.545 62.300 0.009 0.000 0.865 87 V CB 1.455 33.268 31.823 -0.017 0.000 0.995 87 V HN 0.186 nan 8.190 nan 0.000 0.424 88 G N 2.690 111.488 108.800 -0.003 0.000 2.535 88 G HA2 0.571 4.564 3.960 0.055 0.000 0.282 88 G HA3 0.571 4.564 3.960 0.055 0.000 0.282 88 G C 0.028 174.931 174.900 0.005 0.000 1.350 88 G CA -0.511 44.594 45.100 0.010 0.000 1.039 88 G HN 0.675 nan 8.290 nan 0.000 0.509 89 L N 0.076 121.308 121.223 0.016 0.000 3.267 89 L HA 0.292 4.665 4.340 0.055 0.000 0.289 89 L C -0.161 176.709 176.870 -0.000 0.000 1.260 89 L CA -0.373 54.479 54.840 0.020 0.000 1.034 89 L CB 0.193 42.287 42.059 0.058 0.000 1.413 89 L HN 0.208 nan 8.230 nan 0.000 0.594 90 N N 2.586 121.277 118.700 -0.014 0.000 2.426 90 N HA 0.306 5.079 4.740 0.055 0.000 0.275 90 N C -2.482 173.011 175.510 -0.027 0.000 1.019 90 N CA -1.366 51.673 53.050 -0.017 0.000 0.941 90 N CB 1.324 39.800 38.487 -0.019 0.000 1.123 90 N HN -0.074 nan 8.380 nan 0.000 0.486 91 P HA 0.063 nan 4.420 nan 0.000 0.271 91 P C -0.344 176.952 177.300 -0.006 0.000 1.216 91 P CA -0.012 63.074 63.100 -0.024 0.000 0.776 91 P CB 0.915 32.605 31.700 -0.016 0.000 0.881 92 S N 0.991 116.703 115.700 0.019 0.000 2.611 92 S HA 0.651 5.154 4.470 0.055 0.000 0.268 92 S C -0.472 174.209 174.600 0.135 0.000 1.156 92 S CA -0.575 57.650 58.200 0.043 0.000 0.817 92 S CB 0.831 64.036 63.200 0.008 0.000 1.122 92 S HN 0.531 nan 8.310 nan 0.000 0.466 93 G N 0.206 109.060 108.800 0.090 0.000 2.537 93 G HA2 0.433 4.426 3.960 0.055 0.000 0.273 93 G HA3 0.433 4.426 3.960 0.055 0.000 0.273 93 G C 0.374 175.292 174.900 0.030 0.000 1.189 93 G CA -0.188 44.954 45.100 0.070 0.000 0.881 93 G HN 0.856 nan 8.290 nan 0.000 0.535 94 E N 0.423 120.533 120.200 -0.150 0.000 2.265 94 E HA 0.027 4.410 4.350 0.055 0.000 0.196 94 E C 1.738 178.322 176.600 -0.027 0.000 0.996 94 E CA 0.706 57.045 56.400 -0.103 0.000 0.832 94 E CB -0.340 29.190 29.700 -0.283 0.000 0.756 94 E HN 0.632 nan 8.360 nan 0.000 0.491 95 A N 0.628 123.420 122.820 -0.046 0.000 2.548 95 A HA 0.144 4.497 4.320 0.055 0.000 0.247 95 A C -0.284 177.323 177.584 0.037 0.000 1.067 95 A CA -0.132 51.901 52.037 -0.006 0.000 0.757 95 A CB -0.488 18.491 19.000 -0.034 0.000 0.996 95 A HN 0.347 nan 8.150 nan 0.000 0.504 96 F N 3.905 123.821 119.950 -0.057 0.000 2.411 96 F HA 0.405 4.965 4.527 0.054 0.000 0.350 96 F C 0.176 175.945 175.800 -0.051 0.000 1.114 96 F CA -0.543 57.424 58.000 -0.055 0.000 1.135 96 F CB 0.800 39.767 39.000 -0.055 0.000 1.120 96 F HN 0.598 nan 8.300 nan 0.000 0.495 97 N N 5.324 123.431 118.700 -0.988 0.000 2.442 97 N HA 0.078 4.851 4.740 0.055 0.000 0.274 97 N C 0.625 175.489 175.510 -1.078 0.000 1.002 97 N CA -0.191 52.419 53.050 -0.733 0.000 0.910 97 N CB 1.370 39.623 38.487 -0.391 0.000 1.244 97 N HN 0.947 nan 8.380 nan 0.000 0.492 98 E N 3.333 123.119 120.200 -0.690 0.000 2.171 98 E HA -0.147 4.236 4.350 0.055 0.000 0.197 98 E C 1.273 177.670 176.600 -0.338 0.000 0.997 98 E CA 1.023 57.196 56.400 -0.379 0.000 0.810 98 E CB 0.184 29.886 29.700 0.003 0.000 0.738 98 E HN 0.664 nan 8.360 nan 0.000 0.467 99 L N 0.854 121.913 121.223 -0.274 0.000 2.189 99 L HA -0.231 4.141 4.340 0.055 0.000 0.214 99 L C 2.642 179.363 176.870 -0.247 0.000 1.097 99 L CA 1.407 56.125 54.840 -0.204 0.000 0.764 99 L CB -0.589 41.376 42.059 -0.157 0.000 0.900 99 L HN 0.253 nan 8.230 nan 0.000 0.436 100 S N -0.335 115.169 115.700 -0.327 0.000 2.469 100 S HA -0.105 4.398 4.470 0.055 0.000 0.238 100 S C 1.673 176.110 174.600 -0.270 0.000 0.998 100 S CA 0.861 58.897 58.200 -0.274 0.000 0.957 100 S CB -0.321 62.705 63.200 -0.291 0.000 0.764 100 S HN 0.500 nan 8.310 nan 0.000 0.514 101 L N -0.001 120.984 121.223 -0.397 0.000 2.556 101 L HA 0.328 4.701 4.340 0.055 0.000 0.226 101 L C 2.284 178.768 176.870 -0.643 0.000 1.089 101 L CA 0.263 54.766 54.840 -0.561 0.000 0.864 101 L CB -0.283 41.157 42.059 -1.031 0.000 1.067 101 L HN 0.259 nan 8.230 nan 0.000 0.477 102 E N 1.443 121.393 120.200 -0.418 0.000 2.358 102 E HA 0.049 4.431 4.350 0.055 0.000 0.195 102 E C 1.052 177.501 176.600 -0.252 0.000 1.010 102 E CA 0.127 56.389 56.400 -0.229 0.000 0.856 102 E CB 0.191 29.855 29.700 -0.061 0.000 0.795 102 E HN 0.423 nan 8.360 nan 0.000 0.504 103 A N 1.292 123.972 122.820 -0.234 0.000 2.448 103 A HA -0.034 4.319 4.320 0.055 0.000 0.239 103 A C 0.658 178.193 177.584 -0.083 0.000 1.080 103 A CA -0.209 51.754 52.037 -0.123 0.000 0.779 103 A CB 0.282 19.225 19.000 -0.095 0.000 1.026 103 A HN -0.019 nan 8.150 nan 0.000 0.499 104 E N 0.882 121.104 120.200 0.037 0.000 2.455 104 E HA -0.081 4.301 4.350 0.055 0.000 0.202 104 E C 1.820 178.550 176.600 0.217 0.000 1.045 104 E CA 1.523 58.021 56.400 0.164 0.000 0.872 104 E CB -0.177 29.586 29.700 0.104 0.000 0.792 104 E HN 0.576 nan 8.360 nan 0.000 0.542 105 S N -0.576 115.197 115.700 0.121 0.000 2.362 105 S HA -0.073 4.430 4.470 0.055 0.000 0.221 105 S C 0.268 175.004 174.600 0.227 0.000 1.032 105 S CA 0.331 58.603 58.200 0.120 0.000 0.973 105 S CB -0.093 63.136 63.200 0.048 0.000 0.849 105 S HN 0.374 nan 8.310 nan 0.000 0.465 106 H N 1.821 120.906 119.070 0.025 0.000 2.904 106 H HA -0.106 4.483 4.556 0.054 0.000 0.333 106 H C -0.007 175.331 175.328 0.017 0.000 1.271 106 H CA 1.077 57.151 56.048 0.043 0.000 1.183 106 H CB -1.193 28.636 29.762 0.111 0.000 1.519 106 H HN 0.591 nan 8.280 nan 0.000 0.441 107 R N -0.726 119.790 120.500 0.027 0.000 2.663 107 R HA 0.476 4.849 4.340 0.055 0.000 0.267 107 R C -3.448 172.842 176.300 -0.015 0.000 1.038 107 R CA -1.818 54.296 56.100 0.024 0.000 0.886 107 R CB 2.047 32.374 30.300 0.045 0.000 1.249 107 R HN -0.120 nan 8.270 nan 0.000 0.463 108 P HA 0.005 nan 4.420 nan 0.000 0.269 108 P C -0.283 177.003 177.300 -0.024 0.000 1.209 108 P CA -0.069 63.033 63.100 0.002 0.000 0.776 108 P CB 0.724 32.428 31.700 0.007 0.000 0.876 109 D N 0.742 121.124 120.400 -0.030 0.000 2.133 109 D HA -0.128 4.545 4.640 0.055 0.000 0.195 109 D C 0.944 177.213 176.300 -0.053 0.000 0.997 109 D CA 1.760 55.736 54.000 -0.040 0.000 0.840 109 D CB 0.128 40.906 40.800 -0.038 0.000 0.947 109 D HN 0.628 nan 8.370 nan 0.000 0.452 110 N N -2.622 116.030 118.700 -0.080 0.000 3.227 110 N HA 0.220 4.992 4.740 0.055 0.000 0.241 110 N C -0.193 175.183 175.510 -0.223 0.000 1.480 110 N CA -0.209 52.755 53.050 -0.144 0.000 0.886 110 N CB 1.107 39.514 38.487 -0.133 0.000 1.406 110 N HN -0.130 nan 8.380 nan 0.000 0.514 111 A N -0.175 122.399 122.820 -0.409 0.000 2.206 111 A HA 0.061 4.414 4.320 0.055 0.000 0.211 111 A C 1.410 178.803 177.584 -0.319 0.000 1.158 111 A CA 0.771 52.502 52.037 -0.511 0.000 0.761 111 A CB -0.516 17.753 19.000 -1.218 0.000 0.801 111 A HN 0.532 nan 8.150 nan 0.000 0.473 112 M N -0.127 119.321 119.600 -0.253 0.000 2.476 112 M HA 0.224 4.737 4.480 0.055 0.000 0.262 112 M C 0.975 177.223 176.300 -0.087 0.000 1.111 112 M CA 0.077 55.256 55.300 -0.203 0.000 1.127 112 M CB -1.110 31.302 32.600 -0.314 0.000 1.376 112 M HN 0.578 nan 8.290 nan 0.000 0.465 113 I N -1.942 118.606 120.570 -0.037 0.000 2.612 113 I HA 0.290 4.493 4.170 0.055 0.000 0.295 113 I C 1.176 177.287 176.117 -0.011 0.000 1.011 113 I CA -0.584 60.768 61.300 0.088 0.000 1.326 113 I CB 0.514 38.582 38.000 0.113 0.000 1.427 113 I HN -0.110 nan 8.210 nan 0.000 0.537 114 N N 3.538 122.230 118.700 -0.012 0.000 2.021 114 N HA -0.256 4.517 4.740 0.055 0.000 0.198 114 N C 1.834 177.191 175.510 -0.255 0.000 1.041 114 N CA 2.368 55.318 53.050 -0.168 0.000 0.862 114 N CB -0.754 37.659 38.487 -0.123 0.000 1.048 114 N HN 0.876 nan 8.380 nan 0.000 0.427 115 A N 0.166 122.896 122.820 -0.150 0.000 1.948 115 A HA -0.070 4.282 4.320 0.055 0.000 0.220 115 A C 2.382 179.886 177.584 -0.133 0.000 1.177 115 A CA 2.114 54.062 52.037 -0.149 0.000 0.636 115 A CB -1.244 17.730 19.000 -0.043 0.000 0.815 115 A HN 0.413 nan 8.150 nan 0.000 0.449 116 G N -1.006 107.728 108.800 -0.111 0.000 2.421 116 G HA2 0.097 4.090 3.960 0.055 0.000 0.217 116 G HA3 0.097 4.090 3.960 0.055 0.000 0.217 116 G C 1.649 176.456 174.900 -0.156 0.000 1.143 116 G CA 1.200 46.225 45.100 -0.125 0.000 0.784 116 G HN 0.789 nan 8.290 nan 0.000 0.541 117 A N 0.438 123.139 122.820 -0.197 0.000 1.968 117 A HA 0.225 4.578 4.320 0.055 0.000 0.217 117 A C 2.362 179.822 177.584 -0.206 0.000 1.169 117 A CA 0.806 52.735 52.037 -0.180 0.000 0.638 117 A CB -0.289 18.593 19.000 -0.196 0.000 0.812 117 A HN 0.334 nan 8.150 nan 0.000 0.446 118 L N -0.750 120.268 121.223 -0.342 0.000 2.083 118 L HA -0.176 4.197 4.340 0.055 0.000 0.209 118 L C 3.030 179.860 176.870 -0.067 0.000 1.083 118 L CA 1.035 55.729 54.840 -0.243 0.000 0.752 118 L CB -0.409 41.482 42.059 -0.280 0.000 0.899 118 L HN 0.429 nan 8.230 nan 0.000 0.433 119 A N -0.686 122.095 122.820 -0.066 0.000 1.930 119 A HA -0.103 4.249 4.320 0.055 0.000 0.217 119 A C 2.324 179.923 177.584 0.025 0.000 1.175 119 A CA 1.351 53.380 52.037 -0.013 0.000 0.627 119 A CB -0.613 18.375 19.000 -0.020 0.000 0.815 119 A HN 0.177 nan 8.150 nan 0.000 0.443 120 V N -0.457 119.471 119.914 0.024 0.000 2.307 120 V HA -0.249 3.903 4.120 0.055 0.000 0.245 120 V C 2.523 178.674 176.094 0.095 0.000 1.045 120 V CA 2.097 64.437 62.300 0.066 0.000 1.024 120 V CB -0.933 30.931 31.823 0.069 0.000 0.651 120 V HN 0.757 nan 8.190 nan 0.000 0.449 121 H N 0.278 119.377 119.070 0.048 0.000 2.319 121 H HA -0.256 4.333 4.556 0.054 0.000 0.297 121 H C 2.402 177.759 175.328 0.049 0.000 1.097 121 H CA 2.543 58.636 56.048 0.074 0.000 1.285 121 H CB -0.026 29.806 29.762 0.117 0.000 1.368 121 H HN 0.503 nan 8.280 nan 0.000 0.495 122 Q N 0.896 120.812 119.800 0.195 0.000 2.152 122 Q HA -0.113 4.260 4.340 0.055 0.000 0.206 122 Q C 2.218 178.253 176.000 0.059 0.000 0.985 122 Q CA 1.702 57.580 55.803 0.123 0.000 0.863 122 Q CB -0.483 28.301 28.738 0.077 0.000 0.904 122 Q HN 0.551 nan 8.270 nan 0.000 0.422 123 L N -0.221 121.025 121.223 0.038 0.000 2.591 123 L HA 0.072 4.444 4.340 0.055 0.000 0.228 123 L C 1.890 178.754 176.870 -0.011 0.000 1.133 123 L CA -0.088 54.762 54.840 0.017 0.000 0.880 123 L CB -0.242 41.830 42.059 0.021 0.000 1.033 123 L HN 0.228 nan 8.230 nan 0.000 0.450 124 L N -0.742 120.453 121.223 -0.046 0.000 2.064 124 L HA -0.301 4.072 4.340 0.055 0.000 0.216 124 L C 2.042 178.877 176.870 -0.059 0.000 1.077 124 L CA 1.402 56.190 54.840 -0.087 0.000 0.766 124 L CB -0.252 41.675 42.059 -0.220 0.000 0.890 124 L HN 0.200 nan 8.230 nan 0.000 0.435 125 V N -2.817 117.074 119.914 -0.039 0.000 3.137 125 V HA 0.431 4.584 4.120 0.055 0.000 0.236 125 V C 0.592 176.680 176.094 -0.011 0.000 1.260 125 V CA 0.625 62.911 62.300 -0.024 0.000 1.244 125 V CB 1.118 32.929 31.823 -0.020 0.000 1.016 125 V HN 0.486 nan 8.190 nan 0.000 0.477 126 G N -0.512 108.286 108.800 -0.004 0.000 2.316 126 G HA2 0.329 4.322 3.960 0.055 0.000 0.296 126 G HA3 0.329 4.322 3.960 0.055 0.000 0.296 126 G C -2.825 172.080 174.900 0.009 0.000 1.399 126 G CA 0.029 45.130 45.100 0.003 0.000 0.833 126 G HN -0.064 nan 8.290 nan 0.000 0.565 127 P HA 0.041 nan 4.420 nan 0.000 0.217 127 P C 0.925 178.234 177.300 0.016 0.000 1.150 127 P CA 1.204 64.313 63.100 0.015 0.000 0.832 127 P CB 0.262 31.970 31.700 0.014 0.000 0.787 128 E N -0.793 119.415 120.200 0.013 0.000 2.394 128 E HA 0.314 4.697 4.350 0.055 0.000 0.191 128 E C 0.205 176.814 176.600 0.014 0.000 1.044 128 E CA -0.512 55.897 56.400 0.013 0.000 0.939 128 E CB 0.093 29.799 29.700 0.011 0.000 1.089 128 E HN 0.147 nan 8.360 nan 0.000 0.456 129 A N 1.613 124.442 122.820 0.015 0.000 2.371 129 A HA 0.326 4.679 4.320 0.055 0.000 0.257 129 A C 0.537 178.136 177.584 0.025 0.000 1.089 129 A CA -0.439 51.608 52.037 0.016 0.000 0.794 129 A CB 0.572 19.579 19.000 0.010 0.000 1.029 129 A HN 0.207 nan 8.150 nan 0.000 0.488 130 S N 1.545 117.260 115.700 0.025 0.000 2.672 130 S HA 0.317 4.820 4.470 0.055 0.000 0.276 130 S C 1.262 175.891 174.600 0.048 0.000 1.207 130 S CA -0.075 58.145 58.200 0.032 0.000 1.002 130 S CB 1.006 64.221 63.200 0.025 0.000 0.998 130 S HN 0.872 nan 8.310 nan 0.000 0.542 131 R N 1.294 121.829 120.500 0.059 0.000 2.113 131 R HA -0.189 4.184 4.340 0.055 0.000 0.244 131 R C 2.108 178.462 176.300 0.090 0.000 1.142 131 R CA 1.975 58.127 56.100 0.088 0.000 0.953 131 R CB -0.551 29.794 30.300 0.075 0.000 0.860 131 R HN 0.818 nan 8.270 nan 0.000 0.438 132 K N 0.389 120.825 120.400 0.060 0.000 2.097 132 K HA -0.173 4.180 4.320 0.055 0.000 0.206 132 K C 1.836 178.463 176.600 0.045 0.000 1.049 132 K CA 1.985 58.303 56.287 0.052 0.000 0.933 132 K CB -0.005 32.513 32.500 0.030 0.000 0.717 132 K HN 0.427 nan 8.250 nan 0.000 0.442 133 E N -0.051 120.168 120.200 0.032 0.000 2.106 133 E HA -0.168 4.215 4.350 0.055 0.000 0.192 133 E C 2.182 178.785 176.600 0.004 0.000 0.984 133 E CA 0.899 57.309 56.400 0.016 0.000 0.806 133 E CB -0.022 29.684 29.700 0.010 0.000 0.750 133 E HN 0.275 nan 8.360 nan 0.000 0.458 134 R N 0.712 121.217 120.500 0.009 0.000 2.075 134 R HA -0.053 4.319 4.340 0.055 0.000 0.232 134 R C 2.566 178.821 176.300 -0.074 0.000 1.126 134 R CA 0.776 56.838 56.100 -0.063 0.000 0.963 134 R CB -0.362 29.909 30.300 -0.047 0.000 0.858 134 R HN 0.193 nan 8.270 nan 0.000 0.435 135 L N 1.143 122.407 121.223 0.068 0.000 2.017 135 L HA -0.207 4.166 4.340 0.055 0.000 0.208 135 L C 1.199 178.092 176.870 0.038 0.000 1.073 135 L CA 1.819 56.726 54.840 0.112 0.000 0.745 135 L CB -0.359 41.784 42.059 0.139 0.000 0.894 135 L HN 0.162 nan 8.230 nan 0.000 0.432 136 D N -0.411 120.007 120.400 0.029 0.000 2.149 136 D HA -0.237 4.436 4.640 0.055 0.000 0.198 136 D C 2.186 178.480 176.300 -0.009 0.000 0.990 136 D CA 0.996 55.004 54.000 0.013 0.000 0.839 136 D CB -0.123 40.685 40.800 0.014 0.000 0.948 136 D HN 0.122 nan 8.370 nan 0.000 0.460 137 R N 1.027 121.513 120.500 -0.023 0.000 2.092 137 R HA 0.050 4.422 4.340 0.055 0.000 0.231 137 R C 1.831 178.110 176.300 -0.035 0.000 1.119 137 R CA 1.625 57.704 56.100 -0.034 0.000 0.970 137 R CB -0.832 29.437 30.300 -0.052 0.000 0.864 137 R HN 0.101 nan 8.270 nan 0.000 0.440 138 A N -0.181 122.611 122.820 -0.046 0.000 1.845 138 A HA -0.098 4.255 4.320 0.055 0.000 0.215 138 A C 2.341 179.917 177.584 -0.013 0.000 1.195 138 A CA 1.863 53.889 52.037 -0.017 0.000 0.616 138 A CB -0.954 18.052 19.000 0.011 0.000 0.832 138 A HN 0.155 nan 8.150 nan 0.000 0.443 139 V N 0.375 120.276 119.914 -0.023 0.000 2.392 139 V HA -0.300 3.853 4.120 0.055 0.000 0.249 139 V C 2.541 178.605 176.094 -0.051 0.000 1.059 139 V CA 2.439 64.711 62.300 -0.047 0.000 1.051 139 V CB -0.806 30.991 31.823 -0.043 0.000 0.658 139 V HN 0.786 nan 8.190 nan 0.000 0.455 140 E N -0.007 120.172 120.200 -0.034 0.000 2.017 140 E HA -0.267 4.116 4.350 0.055 0.000 0.193 140 E C 2.229 178.806 176.600 -0.038 0.000 0.997 140 E CA 1.798 58.178 56.400 -0.034 0.000 0.804 140 E CB -0.211 29.475 29.700 -0.022 0.000 0.757 140 E HN 0.439 nan 8.360 nan 0.000 0.448 141 I N 1.003 121.560 120.570 -0.023 0.000 2.194 141 I HA -0.303 3.900 4.170 0.055 0.000 0.246 141 I C 2.304 178.383 176.117 -0.063 0.000 1.093 141 I CA 1.635 62.930 61.300 -0.008 0.000 1.355 141 I CB -0.197 37.827 38.000 0.039 0.000 1.046 141 I HN 0.286 nan 8.210 nan 0.000 0.413 142 M N -0.967 118.563 119.600 -0.117 0.000 2.229 142 M HA -0.183 4.329 4.480 0.055 0.000 0.264 142 M C 2.259 178.418 176.300 -0.235 0.000 1.063 142 M CA 1.617 56.743 55.300 -0.290 0.000 1.114 142 M CB -0.304 32.138 32.600 -0.263 0.000 1.387 142 M HN 0.161 nan 8.290 nan 0.000 0.420 143 S N 0.588 116.205 115.700 -0.139 0.000 2.387 143 S HA 0.012 4.514 4.470 0.055 0.000 0.226 143 S C 1.784 176.339 174.600 -0.075 0.000 1.026 143 S CA 0.907 59.043 58.200 -0.106 0.000 0.972 143 S CB -0.225 62.927 63.200 -0.080 0.000 0.814 143 S HN 0.403 nan 8.310 nan 0.000 0.477 144 L N 0.901 122.091 121.223 -0.055 0.000 2.217 144 L HA 0.021 4.394 4.340 0.055 0.000 0.211 144 L C 1.865 178.758 176.870 0.038 0.000 1.107 144 L CA 0.814 55.642 54.840 -0.020 0.000 0.783 144 L CB -0.366 41.688 42.059 -0.007 0.000 0.919 144 L HN 0.300 nan 8.230 nan 0.000 0.442 145 L N -1.111 120.116 121.223 0.007 0.000 2.249 145 L HA 0.058 4.431 4.340 0.055 0.000 0.207 145 L C 2.717 179.621 176.870 0.057 0.000 1.090 145 L CA 0.589 55.463 54.840 0.057 0.000 0.802 145 L CB -0.558 41.465 42.059 -0.060 0.000 0.947 145 L HN 0.134 nan 8.230 nan 0.000 0.453 146 A N 0.063 122.854 122.820 -0.049 0.000 2.014 146 A HA 0.127 4.480 4.320 0.055 0.000 0.218 146 A C 1.916 179.530 177.584 0.050 0.000 1.163 146 A CA 1.214 53.223 52.037 -0.047 0.000 0.652 146 A CB -0.554 18.368 19.000 -0.130 0.000 0.808 146 A HN 0.529 nan 8.150 nan 0.000 0.449 147 G N -1.027 107.800 108.800 0.044 0.000 2.157 147 G HA2 -0.262 3.731 3.960 0.055 0.000 0.248 147 G HA3 -0.262 3.731 3.960 0.055 0.000 0.248 147 G C 0.189 175.054 174.900 -0.058 0.000 0.979 147 G CA 0.598 45.681 45.100 -0.028 0.000 0.650 147 G HN 1.332 nan 8.290 nan 0.000 0.529 148 R N -1.382 119.084 120.500 -0.057 0.000 2.680 148 R HA 0.687 5.059 4.340 0.055 0.000 0.269 148 R C -0.425 175.834 176.300 -0.068 0.000 1.026 148 R CA -1.194 54.870 56.100 -0.061 0.000 0.889 148 R CB 1.127 31.391 30.300 -0.060 0.000 1.241 148 R HN 0.101 nan 8.270 nan 0.000 0.463 149 R N 1.963 122.427 120.500 -0.059 0.000 2.421 149 R HA 0.200 4.573 4.340 0.055 0.000 0.305 149 R C -0.217 176.041 176.300 -0.072 0.000 1.039 149 R CA 0.077 56.142 56.100 -0.058 0.000 1.003 149 R CB 0.363 30.637 30.300 -0.042 0.000 0.959 149 R HN 0.395 nan 8.270 nan 0.000 0.427 150 L N 1.396 122.567 121.223 -0.087 0.000 2.387 150 L HA 0.429 4.802 4.340 0.055 0.000 0.266 150 L C 0.172 176.982 176.870 -0.100 0.000 1.059 150 L CA -0.559 54.215 54.840 -0.111 0.000 0.801 150 L CB 1.819 43.793 42.059 -0.142 0.000 1.223 150 L HN 0.596 nan 8.230 nan 0.000 0.456 151 S N -0.100 115.526 115.700 -0.124 0.000 2.568 151 S HA 0.542 5.045 4.470 0.055 0.000 0.293 151 S C -0.670 173.795 174.600 -0.226 0.000 1.089 151 S CA -0.664 57.462 58.200 -0.123 0.000 0.945 151 S CB 2.300 65.455 63.200 -0.076 0.000 1.077 151 S HN 0.222 nan 8.310 nan 0.000 0.485 152 V N 2.471 122.176 119.914 -0.349 0.000 2.406 152 V HA 0.209 4.362 4.120 0.055 0.000 0.272 152 V C 0.199 175.824 176.094 -0.783 0.000 1.043 152 V CA -0.554 61.336 62.300 -0.684 0.000 0.915 152 V CB 1.186 32.268 31.823 -1.234 0.000 0.988 152 V HN 0.892 nan 8.190 nan 0.000 0.466 153 D N 4.516 124.620 120.400 -0.494 0.000 2.383 153 D HA 0.024 4.697 4.640 0.055 0.000 0.245 153 D C 0.541 176.688 176.300 -0.254 0.000 1.263 153 D CA -0.231 53.600 54.000 -0.282 0.000 0.936 153 D CB 0.529 41.248 40.800 -0.135 0.000 1.053 153 D HN 0.617 nan 8.370 nan 0.000 0.507 154 W N 2.558 123.888 121.300 0.050 0.000 2.421 154 W HA -0.066 4.628 4.660 0.056 0.000 0.270 154 W C 2.255 178.863 176.519 0.147 0.000 1.233 154 W CA 0.061 57.479 57.345 0.122 0.000 1.226 154 W CB 0.033 29.537 29.460 0.074 0.000 1.121 154 W HN 0.507 nan 8.180 nan 0.000 0.579 155 E N 0.033 120.374 120.200 0.235 0.000 2.072 155 E HA -0.174 4.208 4.350 0.055 0.000 0.191 155 E C 1.834 178.502 176.600 0.113 0.000 0.985 155 E CA 1.872 58.366 56.400 0.156 0.000 0.801 155 E CB -0.151 29.607 29.700 0.097 0.000 0.750 155 E HN 0.072 nan 8.360 nan 0.000 0.452 156 T N 0.066 114.670 114.554 0.083 0.000 2.821 156 T HA -0.163 4.220 4.350 0.055 0.000 0.267 156 T C 1.393 176.147 174.700 0.091 0.000 1.046 156 T CA 1.216 63.348 62.100 0.054 0.000 1.139 156 T CB -0.490 68.392 68.868 0.023 0.000 0.871 156 T HN 0.339 nan 8.240 nan 0.000 0.454 157 Y N 2.591 122.897 120.300 0.009 0.000 2.097 157 Y HA -0.203 4.379 4.550 0.054 0.000 0.282 157 Y C 2.362 178.324 175.900 0.105 0.000 1.152 157 Y CA 1.544 59.671 58.100 0.044 0.000 1.136 157 Y CB -0.318 38.184 38.460 0.071 0.000 0.975 157 Y HN 0.051 nan 8.280 nan 0.000 0.498 158 E N -0.151 120.051 120.200 0.002 0.000 2.058 158 E HA -0.229 4.154 4.350 0.055 0.000 0.194 158 E C 2.525 179.068 176.600 -0.094 0.000 0.997 158 E CA 1.368 57.708 56.400 -0.101 0.000 0.801 158 E CB -0.977 28.766 29.700 0.072 0.000 0.746 158 E HN 0.456 nan 8.360 nan 0.000 0.450 159 S N 0.566 116.253 115.700 -0.021 0.000 2.370 159 S HA -0.246 4.256 4.470 0.055 0.000 0.226 159 S C 1.992 176.597 174.600 0.009 0.000 1.033 159 S CA 1.898 60.094 58.200 -0.007 0.000 1.011 159 S CB -0.057 63.140 63.200 -0.006 0.000 0.852 159 S HN 0.282 nan 8.310 nan 0.000 0.457 160 E N 0.277 120.480 120.200 0.006 0.000 2.072 160 E HA -0.039 4.344 4.350 0.055 0.000 0.190 160 E C 2.092 178.666 176.600 -0.042 0.000 0.982 160 E CA 1.183 57.623 56.400 0.066 0.000 0.803 160 E CB -0.223 29.523 29.700 0.077 0.000 0.755 160 E HN 0.375 nan 8.360 nan 0.000 0.453 161 M N 0.358 119.838 119.600 -0.201 0.000 2.279 161 M HA -0.043 4.470 4.480 0.055 0.000 0.264 161 M C 2.217 178.462 176.300 -0.093 0.000 1.062 161 M CA 1.443 56.623 55.300 -0.201 0.000 1.099 161 M CB -1.077 31.299 32.600 -0.375 0.000 1.394 161 M HN 0.307 nan 8.290 nan 0.000 0.426 162 A N 0.183 122.964 122.820 -0.065 0.000 2.121 162 A HA 0.089 4.441 4.320 0.055 0.000 0.218 162 A C 1.382 178.966 177.584 -0.000 0.000 1.154 162 A CA 1.307 53.330 52.037 -0.025 0.000 0.679 162 A CB -0.434 18.558 19.000 -0.012 0.000 0.795 162 A HN 0.403 nan 8.150 nan 0.000 0.458 163 V N -4.028 115.893 119.914 0.012 0.000 2.656 163 V HA 0.404 4.557 4.120 0.055 0.000 0.312 163 V C 0.049 176.138 176.094 -0.008 0.000 1.181 163 V CA 0.099 62.412 62.300 0.021 0.000 1.250 163 V CB -0.243 31.624 31.823 0.073 0.000 1.468 163 V HN 0.114 nan 8.190 nan 0.000 0.651 164 S N 0.515 116.204 115.700 -0.019 0.000 2.583 164 S HA 0.158 4.661 4.470 0.055 0.000 0.239 164 S C 1.214 175.799 174.600 -0.026 0.000 0.966 164 S CA -0.171 58.011 58.200 -0.031 0.000 0.973 164 S CB -0.081 63.105 63.200 -0.023 0.000 0.794 164 S HN 0.687 nan 8.310 nan 0.000 0.463 165 D N 2.435 122.823 120.400 -0.020 0.000 2.123 165 D HA -0.160 4.513 4.640 0.055 0.000 0.196 165 D C 2.025 178.311 176.300 -0.024 0.000 0.992 165 D CA 1.000 54.994 54.000 -0.010 0.000 0.833 165 D CB 0.006 40.802 40.800 -0.006 0.000 0.954 165 D HN 0.391 nan 8.370 nan 0.000 0.455 166 R N 0.721 121.193 120.500 -0.047 0.000 2.070 166 R HA -0.106 4.266 4.340 0.055 0.000 0.233 166 R C 1.938 178.189 176.300 -0.082 0.000 1.137 166 R CA 1.251 57.312 56.100 -0.064 0.000 0.945 166 R CB 0.038 30.291 30.300 -0.079 0.000 0.845 166 R HN 0.067 nan 8.270 nan 0.000 0.430 167 N N 0.668 119.323 118.700 -0.075 0.000 2.166 167 N HA -0.153 4.620 4.740 0.055 0.000 0.186 167 N C 1.868 177.319 175.510 -0.098 0.000 1.019 167 N CA 1.128 54.125 53.050 -0.088 0.000 0.856 167 N CB -0.145 38.326 38.487 -0.028 0.000 0.993 167 N HN 0.277 nan 8.380 nan 0.000 0.426 168 L N 0.278 121.466 121.223 -0.058 0.000 2.083 168 L HA -0.124 4.249 4.340 0.055 0.000 0.209 168 L C 2.548 179.421 176.870 0.006 0.000 1.083 168 L CA 0.793 55.603 54.840 -0.049 0.000 0.752 168 L CB -0.421 41.655 42.059 0.028 0.000 0.899 168 L HN 0.133 nan 8.230 nan 0.000 0.433 169 S N 0.106 115.805 115.700 -0.002 0.000 2.356 169 S HA -0.160 4.342 4.470 0.055 0.000 0.223 169 S C 1.994 176.519 174.600 -0.125 0.000 1.032 169 S CA 1.245 59.435 58.200 -0.017 0.000 1.005 169 S CB -0.187 62.978 63.200 -0.058 0.000 0.867 169 S HN 0.291 nan 8.310 nan 0.000 0.449 170 L N 1.104 122.190 121.223 -0.228 0.000 1.994 170 L HA -0.087 4.286 4.340 0.055 0.000 0.208 170 L C 3.033 179.751 176.870 -0.255 0.000 1.071 170 L CA 1.382 55.997 54.840 -0.375 0.000 0.745 170 L CB -0.889 40.956 42.059 -0.356 0.000 0.892 170 L HN 0.424 nan 8.230 nan 0.000 0.431 171 A N -0.886 121.816 122.820 -0.197 0.000 1.908 171 A HA -0.259 4.093 4.320 0.055 0.000 0.218 171 A C 2.165 179.667 177.584 -0.136 0.000 1.181 171 A CA 1.668 53.596 52.037 -0.180 0.000 0.627 171 A CB -0.854 18.013 19.000 -0.221 0.000 0.818 171 A HN 0.436 nan 8.150 nan 0.000 0.445 172 H N -1.762 117.269 119.070 -0.066 0.000 2.321 172 H HA -0.121 4.468 4.556 0.055 0.000 0.300 172 H C 2.091 177.416 175.328 -0.005 0.000 1.087 172 H CA 2.125 58.155 56.048 -0.030 0.000 1.319 172 H CB -0.386 29.358 29.762 -0.030 0.000 1.379 172 H HN 0.517 nan 8.280 nan 0.000 0.501 173 M N 0.724 120.378 119.600 0.090 0.000 2.080 173 M HA -0.115 4.398 4.480 0.055 0.000 0.260 173 M C 2.240 178.655 176.300 0.191 0.000 1.068 173 M CA 1.294 56.665 55.300 0.118 0.000 1.109 173 M CB -0.663 31.912 32.600 -0.041 0.000 1.342 173 M HN 0.125 nan 8.290 nan 0.000 0.405 174 L N -1.070 120.188 121.223 0.058 0.000 2.079 174 L HA -0.232 4.141 4.340 0.055 0.000 0.210 174 L C 2.595 179.544 176.870 0.132 0.000 1.081 174 L CA 1.324 56.215 54.840 0.086 0.000 0.752 174 L CB -0.653 41.398 42.059 -0.013 0.000 0.896 174 L HN 0.306 nan 8.230 nan 0.000 0.433 175 R N -0.768 119.789 120.500 0.094 0.000 2.075 175 R HA -0.148 4.225 4.340 0.055 0.000 0.232 175 R C 2.658 179.023 176.300 0.108 0.000 1.126 175 R CA 1.417 57.568 56.100 0.086 0.000 0.963 175 R CB -0.321 30.021 30.300 0.071 0.000 0.858 175 R HN 0.213 nan 8.270 nan 0.000 0.435 176 S N -0.192 115.589 115.700 0.134 0.000 2.380 176 S HA -0.196 4.307 4.470 0.055 0.000 0.229 176 S C 1.275 175.878 174.600 0.004 0.000 1.043 176 S CA 1.382 59.621 58.200 0.065 0.000 1.038 176 S CB -0.159 63.094 63.200 0.089 0.000 0.872 176 S HN 0.394 nan 8.310 nan 0.000 0.456 177 Y N 0.924 121.282 120.300 0.098 0.000 2.461 177 Y HA 0.348 4.932 4.550 0.056 0.000 0.277 177 Y C 1.801 177.765 175.900 0.107 0.000 1.182 177 Y CA 0.011 58.202 58.100 0.150 0.000 1.276 177 Y CB -0.175 38.414 38.460 0.216 0.000 1.087 177 Y HN 0.403 nan 8.280 nan 0.000 0.519 178 G N -0.556 108.344 108.800 0.167 0.000 2.148 178 G HA2 -0.307 3.685 3.960 0.055 0.000 0.254 178 G HA3 -0.307 3.685 3.960 0.055 0.000 0.254 178 G C 0.999 175.958 174.900 0.099 0.000 0.981 178 G CA 0.603 45.762 45.100 0.098 0.000 0.670 178 G HN 0.282 nan 8.290 nan 0.000 0.528 179 V N -0.084 119.906 119.914 0.127 0.000 2.591 179 V HA 0.228 4.381 4.120 0.055 0.000 0.249 179 V C 1.611 177.739 176.094 0.056 0.000 1.053 179 V CA 1.524 63.878 62.300 0.090 0.000 1.068 179 V CB -0.075 31.802 31.823 0.089 0.000 0.689 179 V HN 0.425 nan 8.190 nan 0.000 0.462 180 L N -0.322 120.932 121.223 0.051 0.000 2.334 180 L HA 0.365 4.738 4.340 0.055 0.000 0.276 180 L C 0.619 177.509 176.870 0.034 0.000 1.014 180 L CA -0.409 54.449 54.840 0.031 0.000 0.815 180 L CB 1.950 44.013 42.059 0.007 0.000 1.268 180 L HN 0.064 nan 8.230 nan 0.000 0.428 181 Q N -0.104 119.714 119.800 0.030 0.000 2.387 181 Q HA 0.113 4.486 4.340 0.055 0.000 0.212 181 Q C -0.150 175.864 176.000 0.024 0.000 0.925 181 Q CA 0.504 56.323 55.803 0.028 0.000 0.901 181 Q CB 0.364 29.118 28.738 0.027 0.000 1.020 181 Q HN 0.526 nan 8.270 nan 0.000 0.545 182 D N 0.680 121.094 120.400 0.023 0.000 2.414 182 D HA 0.117 4.789 4.640 0.055 0.000 0.251 182 D C 0.165 176.468 176.300 0.005 0.000 1.252 182 D CA 0.046 54.058 54.000 0.020 0.000 0.999 182 D CB 0.393 41.211 40.800 0.030 0.000 1.093 182 D HN 0.124 nan 8.370 nan 0.000 0.515 183 S N -0.948 114.753 115.700 0.002 0.000 2.572 183 S HA 0.308 4.811 4.470 0.055 0.000 0.279 183 S C 1.122 175.673 174.600 -0.081 0.000 1.341 183 S CA -0.200 57.987 58.200 -0.021 0.000 1.043 183 S CB 1.350 64.550 63.200 -0.001 0.000 0.887 183 S HN 0.485 nan 8.310 nan 0.000 0.516 184 A N 1.947 124.651 122.820 -0.194 0.000 1.917 184 A HA -0.164 4.189 4.320 0.055 0.000 0.219 184 A C 2.187 179.642 177.584 -0.215 0.000 1.182 184 A CA 1.717 53.541 52.037 -0.355 0.000 0.633 184 A CB -0.999 17.383 19.000 -1.029 0.000 0.819 184 A HN 0.977 nan 8.150 nan 0.000 0.448 185 E N -0.078 120.039 120.200 -0.138 0.000 2.051 185 E HA -0.240 4.143 4.350 0.055 0.000 0.192 185 E C 2.039 178.631 176.600 -0.014 0.000 0.991 185 E CA 1.579 57.950 56.400 -0.050 0.000 0.799 185 E CB -0.281 29.416 29.700 -0.004 0.000 0.748 185 E HN 0.781 nan 8.360 nan 0.000 0.449 186 E N -0.038 120.157 120.200 -0.008 0.000 2.051 186 E HA -0.180 4.203 4.350 0.055 0.000 0.192 186 E C 2.181 178.786 176.600 0.007 0.000 0.991 186 E CA 1.122 57.534 56.400 0.020 0.000 0.799 186 E CB -0.016 29.701 29.700 0.028 0.000 0.748 186 E HN 0.217 nan 8.360 nan 0.000 0.449 187 I N 0.974 121.531 120.570 -0.021 0.000 2.315 187 I HA -0.187 4.015 4.170 0.055 0.000 0.248 187 I C 2.485 178.547 176.117 -0.091 0.000 1.117 187 I CA 0.715 61.985 61.300 -0.049 0.000 1.404 187 I CB -1.006 36.973 38.000 -0.035 0.000 1.071 187 I HN 0.101 nan 8.210 nan 0.000 0.419 188 V N 1.341 121.227 119.914 -0.048 0.000 2.427 188 V HA -0.188 3.964 4.120 0.055 0.000 0.248 188 V C 2.808 178.941 176.094 0.065 0.000 1.051 188 V CA 1.552 63.859 62.300 0.011 0.000 1.048 188 V CB -1.053 30.764 31.823 -0.010 0.000 0.666 188 V HN 0.425 nan 8.190 nan 0.000 0.456 189 A N 0.675 123.539 122.820 0.073 0.000 1.898 189 A HA -0.063 4.290 4.320 0.055 0.000 0.216 189 A C 2.425 180.092 177.584 0.138 0.000 1.181 189 A CA 1.876 54.035 52.037 0.203 0.000 0.620 189 A CB -1.177 17.952 19.000 0.214 0.000 0.819 189 A HN 0.507 nan 8.150 nan 0.000 0.442 190 G N -1.729 107.042 108.800 -0.047 0.000 2.418 190 G HA2 -0.265 3.728 3.960 0.055 0.000 0.217 190 G HA3 -0.265 3.728 3.960 0.055 0.000 0.217 190 G C 1.566 176.220 174.900 -0.409 0.000 1.158 190 G CA 1.278 46.239 45.100 -0.233 0.000 0.771 190 G HN 0.604 nan 8.290 nan 0.000 0.545 191 Y N 1.087 121.056 120.300 -0.551 0.000 2.293 191 Y HA -0.003 4.579 4.550 0.053 0.000 0.291 191 Y C 2.633 178.507 175.900 -0.043 0.000 1.137 191 Y CA 1.107 59.051 58.100 -0.260 0.000 1.202 191 Y CB -0.096 38.257 38.460 -0.179 0.000 0.990 191 Y HN 0.034 nan 8.280 nan 0.000 0.537 192 V N 0.313 120.178 119.914 -0.081 0.000 2.548 192 V HA -0.220 3.933 4.120 0.055 0.000 0.249 192 V C 2.618 178.731 176.094 0.032 0.000 1.055 192 V CA 1.500 63.774 62.300 -0.043 0.000 1.065 192 V CB -1.308 30.601 31.823 0.144 0.000 0.681 192 V HN 0.543 nan 8.190 nan 0.000 0.462 193 A N -0.539 122.293 122.820 0.021 0.000 1.898 193 A HA -0.283 4.070 4.320 0.055 0.000 0.216 193 A C 2.244 179.698 177.584 -0.217 0.000 1.181 193 A CA 1.928 53.828 52.037 -0.229 0.000 0.620 193 A CB -0.553 18.264 19.000 -0.306 0.000 0.819 193 A HN 0.576 nan 8.150 nan 0.000 0.442 194 Q N -0.504 119.223 119.800 -0.122 0.000 2.077 194 Q HA -0.255 4.118 4.340 0.055 0.000 0.206 194 Q C 1.944 177.853 176.000 -0.152 0.000 0.989 194 Q CA 2.359 58.113 55.803 -0.081 0.000 0.853 194 Q CB -0.420 28.340 28.738 0.038 0.000 0.907 194 Q HN 0.651 nan 8.270 nan 0.000 0.418 195 C N 0.014 119.160 119.300 -0.256 0.000 2.472 195 C HA 0.134 4.627 4.460 0.055 0.000 0.278 195 C C 2.299 177.218 174.990 -0.118 0.000 1.447 195 C CA 0.440 59.334 59.018 -0.206 0.000 1.773 195 C CB -1.022 26.530 27.740 -0.314 0.000 1.793 195 C HN 0.592 nan 8.230 nan 0.000 0.544 196 A N -0.131 122.599 122.820 -0.149 0.000 2.275 196 A HA 0.312 4.665 4.320 0.055 0.000 0.212 196 A C 0.776 178.225 177.584 -0.225 0.000 1.201 196 A CA 0.251 52.191 52.037 -0.162 0.000 0.843 196 A CB -0.163 18.721 19.000 -0.192 0.000 0.873 196 A HN 0.305 nan 8.150 nan 0.000 0.492 197 V N 1.227 121.017 119.914 -0.208 0.000 2.599 197 V HA 0.042 4.194 4.120 0.055 0.000 0.300 197 V C 0.266 176.232 176.094 -0.213 0.000 1.034 197 V CA 0.394 62.564 62.300 -0.216 0.000 1.115 197 V CB 0.730 32.450 31.823 -0.171 0.000 0.934 197 V HN 0.429 nan 8.190 nan 0.000 0.485 198 L N 6.678 127.758 121.223 -0.238 0.000 2.276 198 L HA 0.632 5.005 4.340 0.055 0.000 0.286 198 L C -0.110 176.549 176.870 -0.351 0.000 1.061 198 L CA -0.131 54.537 54.840 -0.287 0.000 0.807 198 L CB 1.341 43.259 42.059 -0.234 0.000 1.177 198 L HN 0.653 nan 8.230 nan 0.000 0.429 199 V N -0.243 119.335 119.914 -0.559 0.000 3.159 199 V HA 0.847 4.999 4.120 0.055 0.000 0.308 199 V C -0.233 175.324 176.094 -0.895 0.000 1.190 199 V CA -0.552 61.405 62.300 -0.572 0.000 1.037 199 V CB 2.026 33.581 31.823 -0.446 0.000 1.060 199 V HN 0.739 nan 8.190 nan 0.000 0.437 200 T N -1.526 112.709 114.554 -0.531 0.000 2.940 200 T HA 0.584 4.967 4.350 0.055 0.000 0.288 200 T C 0.976 175.619 174.700 -0.095 0.000 1.045 200 T CA 0.023 61.894 62.100 -0.381 0.000 1.018 200 T CB 1.443 70.206 68.868 -0.175 0.000 1.151 200 T HN 0.982 nan 8.240 nan 0.000 0.529 201 V N 1.281 121.286 119.914 0.152 0.000 2.380 201 V HA -0.199 3.953 4.120 0.055 0.000 0.251 201 V C 2.715 178.882 176.094 0.121 0.000 1.063 201 V CA 1.933 64.379 62.300 0.242 0.000 1.055 201 V CB -1.080 30.902 31.823 0.265 0.000 0.657 201 V HN 0.889 nan 8.190 nan 0.000 0.455 202 K N -0.169 120.264 120.400 0.056 0.000 2.057 202 K HA -0.160 4.193 4.320 0.055 0.000 0.206 202 K C 2.002 178.600 176.600 -0.003 0.000 1.050 202 K CA 1.581 57.882 56.287 0.024 0.000 0.935 202 K CB -0.351 32.151 32.500 0.003 0.000 0.715 202 K HN 0.496 nan 8.250 nan 0.000 0.439 203 D N 1.251 121.624 120.400 -0.044 0.000 2.104 203 D HA -0.181 4.492 4.640 0.055 0.000 0.194 203 D C 2.021 178.290 176.300 -0.051 0.000 0.994 203 D CA 1.165 55.118 54.000 -0.077 0.000 0.830 203 D CB -0.204 40.507 40.800 -0.150 0.000 0.959 203 D HN 0.139 nan 8.370 nan 0.000 0.452 204 L N 0.840 122.065 121.223 0.002 0.000 2.046 204 L HA -0.182 4.191 4.340 0.055 0.000 0.208 204 L C 2.684 179.612 176.870 0.097 0.000 1.077 204 L CA 1.134 56.023 54.840 0.083 0.000 0.747 204 L CB -0.476 41.691 42.059 0.179 0.000 0.896 204 L HN -0.021 nan 8.230 nan 0.000 0.432 205 A N -0.423 122.445 122.820 0.080 0.000 1.908 205 A HA -0.169 4.184 4.320 0.055 0.000 0.218 205 A C 2.334 179.932 177.584 0.023 0.000 1.181 205 A CA 1.944 54.022 52.037 0.067 0.000 0.627 205 A CB -0.821 18.214 19.000 0.059 0.000 0.818 205 A HN 0.213 nan 8.150 nan 0.000 0.445 206 V N -0.313 119.593 119.914 -0.013 0.000 2.379 206 V HA -0.275 3.878 4.120 0.055 0.000 0.245 206 V C 2.626 178.659 176.094 -0.101 0.000 1.044 206 V CA 2.169 64.424 62.300 -0.074 0.000 1.036 206 V CB -0.621 31.166 31.823 -0.059 0.000 0.664 206 V HN 0.585 nan 8.190 nan 0.000 0.453 207 M N 0.175 119.745 119.600 -0.049 0.000 2.117 207 M HA -0.081 4.432 4.480 0.055 0.000 0.262 207 M C 2.227 178.629 176.300 0.170 0.000 1.065 207 M CA 2.119 57.407 55.300 -0.020 0.000 1.114 207 M CB -0.837 31.648 32.600 -0.192 0.000 1.361 207 M HN 0.452 nan 8.290 nan 0.000 0.408 208 G N -0.262 108.641 108.800 0.173 0.000 2.443 208 G HA2 -0.054 3.939 3.960 0.055 0.000 0.219 208 G HA3 -0.054 3.939 3.960 0.055 0.000 0.219 208 G C 1.618 176.563 174.900 0.074 0.000 1.131 208 G CA 0.834 46.029 45.100 0.158 0.000 0.775 208 G HN 0.534 nan 8.290 nan 0.000 0.547 209 A N 0.044 122.874 122.820 0.017 0.000 1.969 209 A HA -0.027 4.326 4.320 0.055 0.000 0.218 209 A C 2.527 180.088 177.584 -0.038 0.000 1.169 209 A CA 1.606 53.629 52.037 -0.023 0.000 0.635 209 A CB -0.866 18.092 19.000 -0.069 0.000 0.810 209 A HN 0.406 nan 8.150 nan 0.000 0.445 210 C N -0.560 118.704 119.300 -0.061 0.000 2.413 210 C HA -0.077 4.416 4.460 0.055 0.000 0.276 210 C C 2.611 177.616 174.990 0.024 0.000 1.248 210 C CA 1.057 60.050 59.018 -0.042 0.000 1.742 210 C CB -1.514 26.209 27.740 -0.028 0.000 2.017 210 C HN 0.626 nan 8.230 nan 0.000 0.481 211 L N 1.166 122.423 121.223 0.056 0.000 2.072 211 L HA -0.060 4.313 4.340 0.055 0.000 0.205 211 L C 2.940 179.828 176.870 0.030 0.000 1.079 211 L CA 1.465 56.332 54.840 0.046 0.000 0.752 211 L CB -1.000 41.083 42.059 0.038 0.000 0.906 211 L HN 0.276 nan 8.230 nan 0.000 0.436 212 A N 0.510 123.347 122.820 0.029 0.000 1.978 212 A HA -0.224 4.129 4.320 0.055 0.000 0.220 212 A C 2.350 179.946 177.584 0.020 0.000 1.170 212 A CA 2.347 54.399 52.037 0.025 0.000 0.636 212 A CB -0.968 18.047 19.000 0.025 0.000 0.810 212 A HN 0.546 nan 8.150 nan 0.000 0.448 213 T N -4.652 109.911 114.554 0.014 0.000 3.100 213 T HA 0.396 4.778 4.350 0.055 0.000 0.253 213 T C 1.300 176.013 174.700 0.021 0.000 1.118 213 T CA 1.088 63.197 62.100 0.015 0.000 1.058 213 T CB 0.080 68.953 68.868 0.008 0.000 0.953 213 T HN 1.748 nan 8.240 nan 0.000 0.515 214 G N 0.116 108.931 108.800 0.024 0.000 2.134 214 G HA2 0.212 4.205 3.960 0.055 0.000 0.209 214 G HA3 0.212 4.205 3.960 0.055 0.000 0.209 214 G C 0.894 175.813 174.900 0.031 0.000 0.993 214 G CA 0.132 45.249 45.100 0.027 0.000 0.669 214 G HN 1.719 nan 8.290 nan 0.000 0.519 215 G N -1.286 107.534 108.800 0.033 0.000 2.192 215 G HA2 -0.117 3.876 3.960 0.055 0.000 0.193 215 G HA3 -0.117 3.876 3.960 0.055 0.000 0.193 215 G C 0.240 175.167 174.900 0.045 0.000 0.999 215 G CA 0.071 45.195 45.100 0.040 0.000 0.659 215 G HN 1.218 nan 8.290 nan 0.000 0.503 216 I N 2.055 122.647 120.570 0.038 0.000 2.353 216 I HA 0.315 4.518 4.170 0.055 0.000 0.293 216 I C 0.627 176.776 176.117 0.053 0.000 0.992 216 I CA -1.075 60.256 61.300 0.052 0.000 1.268 216 I CB 1.090 39.115 38.000 0.042 0.000 1.387 216 I HN 0.065 nan 8.210 nan 0.000 0.478 217 H N 8.882 127.960 119.070 0.012 0.000 2.819 217 H HA 0.134 4.724 4.556 0.058 0.000 0.303 217 H C -1.702 173.627 175.328 0.002 0.000 1.058 217 H CA -1.752 54.300 56.048 0.006 0.000 1.471 217 H CB 1.571 31.331 29.762 -0.003 0.000 1.480 217 H HN 0.385 nan 8.280 nan 0.000 0.517 218 P HA -0.130 nan 4.420 nan 0.000 0.222 218 P C 1.164 178.540 177.300 0.126 0.000 1.147 218 P CA 0.884 64.005 63.100 0.034 0.000 0.790 218 P CB 0.362 32.029 31.700 -0.055 0.000 0.780 219 M N -0.781 119.018 119.600 0.332 0.000 2.541 219 M HA 0.068 4.581 4.480 0.055 0.000 0.252 219 M C 1.605 177.959 176.300 0.090 0.000 1.125 219 M CA 1.329 56.746 55.300 0.196 0.000 1.091 219 M CB -1.204 31.524 32.600 0.214 0.000 1.420 219 M HN 0.133 nan 8.290 nan 0.000 0.486 220 T N -5.064 109.552 114.554 0.104 0.000 3.048 220 T HA 0.374 4.756 4.350 0.055 0.000 0.254 220 T C 1.407 176.127 174.700 0.033 0.000 0.942 220 T CA 0.883 62.988 62.100 0.009 0.000 0.931 220 T CB 0.479 69.296 68.868 -0.085 0.000 1.220 220 T HN 0.379 nan 8.240 nan 0.000 0.503 221 G N 1.609 110.451 108.800 0.071 0.000 2.141 221 G HA2 -0.218 3.775 3.960 0.055 0.000 0.242 221 G HA3 -0.218 3.775 3.960 0.055 0.000 0.242 221 G C -0.217 174.711 174.900 0.045 0.000 0.982 221 G CA 0.283 45.415 45.100 0.053 0.000 0.662 221 G HN 0.926 nan 8.290 nan 0.000 0.527 222 E N 0.232 120.462 120.200 0.051 0.000 2.266 222 E HA 0.469 4.852 4.350 0.055 0.000 0.277 222 E C 0.505 177.139 176.600 0.058 0.000 1.018 222 E CA -0.934 55.488 56.400 0.036 0.000 0.840 222 E CB 0.555 30.260 29.700 0.008 0.000 1.082 222 E HN 0.337 nan 8.360 nan 0.000 0.395 223 R N 4.867 125.392 120.500 0.042 0.000 2.296 223 R HA 0.070 4.443 4.340 0.055 0.000 0.323 223 R C 0.774 177.103 176.300 0.048 0.000 1.067 223 R CA -0.251 55.877 56.100 0.046 0.000 0.946 223 R CB 0.429 30.748 30.300 0.033 0.000 0.991 223 R HN 0.610 nan 8.270 nan 0.000 0.448 224 M N 4.216 123.855 119.600 0.064 0.000 2.501 224 M HA 0.197 4.710 4.480 0.055 0.000 0.261 224 M C -0.083 176.248 176.300 0.051 0.000 1.129 224 M CA 0.668 56.006 55.300 0.064 0.000 1.126 224 M CB -0.351 32.308 32.600 0.099 0.000 1.359 224 M HN 0.491 nan 8.290 nan 0.000 0.471 225 L N -1.025 120.227 121.223 0.048 0.000 2.540 225 L HA 0.452 4.825 4.340 0.055 0.000 0.256 225 L C -2.572 174.320 176.870 0.037 0.000 1.001 225 L CA -1.907 52.956 54.840 0.039 0.000 0.843 225 L CB 2.451 44.536 42.059 0.043 0.000 1.436 225 L HN -0.205 nan 8.230 nan 0.000 0.410 226 P HA 0.093 nan 4.420 nan 0.000 0.275 226 P C 0.347 177.673 177.300 0.044 0.000 1.228 226 P CA -0.317 62.808 63.100 0.042 0.000 0.786 226 P CB 0.990 32.724 31.700 0.057 0.000 0.927 227 S N 2.442 118.164 115.700 0.037 0.000 2.399 227 S HA -0.144 4.359 4.470 0.055 0.000 0.231 227 S C 1.803 176.427 174.600 0.041 0.000 1.022 227 S CA 1.037 59.257 58.200 0.034 0.000 0.983 227 S CB -0.881 62.334 63.200 0.025 0.000 0.803 227 S HN 0.278 nan 8.310 nan 0.000 0.480 228 I N 1.665 122.264 120.570 0.048 0.000 2.252 228 I HA -0.064 4.138 4.170 0.055 0.000 0.245 228 I C 2.474 178.695 176.117 0.173 0.000 1.102 228 I CA 0.764 62.102 61.300 0.063 0.000 1.385 228 I CB -1.118 36.885 38.000 0.005 0.000 1.064 228 I HN 0.241 nan 8.210 nan 0.000 0.414 229 V N 1.133 121.147 119.914 0.168 0.000 2.307 229 V HA -0.222 3.931 4.120 0.055 0.000 0.245 229 V C 2.787 178.886 176.094 0.009 0.000 1.045 229 V CA 1.686 64.041 62.300 0.092 0.000 1.024 229 V CB -1.094 30.729 31.823 -0.000 0.000 0.651 229 V HN 0.442 nan 8.190 nan 0.000 0.449 230 A N -0.170 122.663 122.820 0.021 0.000 1.940 230 A HA -0.284 4.069 4.320 0.055 0.000 0.219 230 A C 2.399 179.994 177.584 0.018 0.000 1.176 230 A CA 2.195 54.238 52.037 0.011 0.000 0.631 230 A CB -0.601 18.415 19.000 0.026 0.000 0.814 230 A HN 0.482 nan 8.150 nan 0.000 0.446 231 R N -0.812 119.711 120.500 0.039 0.000 2.073 231 R HA -0.205 4.168 4.340 0.055 0.000 0.234 231 R C 2.449 178.782 176.300 0.054 0.000 1.134 231 R CA 1.883 58.009 56.100 0.043 0.000 0.952 231 R CB -0.236 30.089 30.300 0.042 0.000 0.850 231 R HN 0.433 nan 8.270 nan 0.000 0.433 232 R N 0.426 120.976 120.500 0.083 0.000 2.080 232 R HA -0.105 4.268 4.340 0.055 0.000 0.236 232 R C 2.027 178.365 176.300 0.063 0.000 1.137 232 R CA 2.045 58.204 56.100 0.097 0.000 0.943 232 R CB -1.006 29.374 30.300 0.133 0.000 0.846 232 R HN 0.148 nan 8.270 nan 0.000 0.431 233 V N -0.011 119.893 119.914 -0.016 0.000 2.282 233 V HA -0.254 3.899 4.120 0.055 0.000 0.249 233 V C 2.351 178.467 176.094 0.038 0.000 1.057 233 V CA 2.026 64.347 62.300 0.034 0.000 1.032 233 V CB -0.485 31.305 31.823 -0.054 0.000 0.645 233 V HN 0.247 nan 8.190 nan 0.000 0.447 234 V N -0.395 119.527 119.914 0.014 0.000 2.626 234 V HA -0.195 3.958 4.120 0.055 0.000 0.252 234 V C 2.481 178.592 176.094 0.028 0.000 1.067 234 V CA 1.932 64.239 62.300 0.012 0.000 1.081 234 V CB -0.543 31.290 31.823 0.016 0.000 0.686 234 V HN 0.541 nan 8.190 nan 0.000 0.468 235 S N 0.235 115.963 115.700 0.046 0.000 2.348 235 S HA -0.163 4.340 4.470 0.055 0.000 0.221 235 S C 2.010 176.636 174.600 0.043 0.000 1.033 235 S CA 1.593 59.824 58.200 0.050 0.000 1.010 235 S CB -0.238 63.002 63.200 0.067 0.000 0.891 235 S HN 0.407 nan 8.310 nan 0.000 0.442 236 V N 1.868 121.820 119.914 0.063 0.000 2.626 236 V HA -0.109 4.044 4.120 0.055 0.000 0.252 236 V C 2.126 178.193 176.094 -0.044 0.000 1.067 236 V CA 1.341 63.656 62.300 0.024 0.000 1.081 236 V CB -0.667 31.196 31.823 0.067 0.000 0.686 236 V HN 0.453 nan 8.190 nan 0.000 0.468 237 M N -0.442 119.136 119.600 -0.037 0.000 2.099 237 M HA -0.159 4.353 4.480 0.055 0.000 0.262 237 M C 2.313 178.570 176.300 -0.072 0.000 1.067 237 M CA 2.097 57.347 55.300 -0.083 0.000 1.124 237 M CB -0.665 31.897 32.600 -0.064 0.000 1.353 237 M HN 0.332 nan 8.290 nan 0.000 0.410 238 T N 0.244 114.792 114.554 -0.010 0.000 2.708 238 T HA -0.114 4.269 4.350 0.055 0.000 0.266 238 T C 1.919 176.628 174.700 0.016 0.000 1.037 238 T CA 1.920 64.040 62.100 0.034 0.000 1.146 238 T CB -0.337 68.563 68.868 0.054 0.000 0.865 238 T HN 0.550 nan 8.240 nan 0.000 0.435 239 S N 0.325 116.021 115.700 -0.006 0.000 2.470 239 S HA 0.103 4.606 4.470 0.055 0.000 0.225 239 S C 1.870 176.435 174.600 -0.059 0.000 1.006 239 S CA 0.640 58.834 58.200 -0.011 0.000 0.934 239 S CB 0.029 63.229 63.200 0.001 0.000 0.778 239 S HN 0.314 nan 8.310 nan 0.000 0.517 240 S N 0.009 115.637 115.700 -0.121 0.000 2.628 240 S HA 0.358 4.861 4.470 0.055 0.000 0.246 240 S C 1.828 176.187 174.600 -0.402 0.000 1.062 240 S CA 0.048 58.120 58.200 -0.214 0.000 1.028 240 S CB 0.064 63.150 63.200 -0.191 0.000 0.985 240 S HN 0.604 nan 8.310 nan 0.000 0.551 241 G N 2.255 110.845 108.800 -0.351 0.000 2.503 241 G HA2 -0.188 3.805 3.960 0.055 0.000 0.221 241 G HA3 -0.188 3.805 3.960 0.055 0.000 0.221 241 G C 0.975 175.498 174.900 -0.629 0.000 1.131 241 G CA 0.950 45.776 45.100 -0.457 0.000 0.756 241 G HN 0.384 nan 8.290 nan 0.000 0.572 242 M N 0.058 119.355 119.600 -0.505 0.000 2.655 242 M HA 0.324 4.837 4.480 0.055 0.000 0.311 242 M C 0.259 176.530 176.300 -0.048 0.000 1.229 242 M CA -1.167 53.928 55.300 -0.341 0.000 0.972 242 M CB -1.053 31.292 32.600 -0.426 0.000 1.366 242 M HN 0.347 nan 8.290 nan 0.000 0.500 243 Y N -0.084 120.155 120.300 -0.103 0.000 2.831 243 Y HA -0.445 4.141 4.550 0.061 0.000 0.469 243 Y C 1.485 177.363 175.900 -0.038 0.000 1.152 243 Y CA 1.741 59.803 58.100 -0.064 0.000 2.680 243 Y CB -1.451 36.974 38.460 -0.058 0.000 1.183 243 Y HN 0.242 nan 8.280 nan 0.000 0.623 244 D N 0.357 120.869 120.400 0.188 0.000 2.348 244 D HA 0.132 4.805 4.640 0.055 0.000 0.216 244 D C 1.507 177.857 176.300 0.083 0.000 0.970 244 D CA 1.151 55.207 54.000 0.093 0.000 0.889 244 D CB -0.272 40.565 40.800 0.061 0.000 0.912 244 D HN 0.501 nan 8.370 nan 0.000 0.524 245 A N 0.162 123.043 122.820 0.102 0.000 2.345 245 A HA 0.431 4.784 4.320 0.055 0.000 0.225 245 A C 2.078 179.745 177.584 0.138 0.000 1.243 245 A CA 0.581 52.685 52.037 0.111 0.000 0.875 245 A CB 0.122 19.193 19.000 0.119 0.000 0.929 245 A HN 0.112 nan 8.150 nan 0.000 0.502 246 A N 0.127 123.001 122.820 0.091 0.000 1.948 246 A HA 0.016 4.369 4.320 0.055 0.000 0.220 246 A C 2.261 179.944 177.584 0.164 0.000 1.177 246 A CA 2.068 54.164 52.037 0.098 0.000 0.636 246 A CB -1.096 17.915 19.000 0.019 0.000 0.815 246 A HN 0.684 nan 8.150 nan 0.000 0.449 247 G N -1.019 107.853 108.800 0.120 0.000 2.414 247 G HA2 -0.252 3.741 3.960 0.055 0.000 0.215 247 G HA3 -0.252 3.741 3.960 0.055 0.000 0.215 247 G C 1.601 176.578 174.900 0.128 0.000 1.188 247 G CA 1.183 46.348 45.100 0.108 0.000 0.783 247 G HN 0.603 nan 8.290 nan 0.000 0.537 248 Q N -0.676 119.203 119.800 0.132 0.000 2.096 248 Q HA -0.160 4.213 4.340 0.055 0.000 0.204 248 Q C 2.184 178.280 176.000 0.160 0.000 0.982 248 Q CA 1.911 57.790 55.803 0.126 0.000 0.850 248 Q CB -0.438 28.373 28.738 0.123 0.000 0.901 248 Q HN 0.650 nan 8.270 nan 0.000 0.422 249 W N 0.413 121.729 121.300 0.027 0.000 2.363 249 W HA -0.176 4.509 4.660 0.041 0.000 0.296 249 W C 1.484 178.006 176.519 0.006 0.000 1.212 249 W CA 0.965 58.320 57.345 0.017 0.000 1.260 249 W CB -0.338 29.128 29.460 0.010 0.000 1.131 249 W HN 0.336 nan 8.180 nan 0.000 0.530 250 L N 1.476 122.816 121.223 0.195 0.000 2.046 250 L HA -0.190 4.183 4.340 0.055 0.000 0.208 250 L C 2.451 179.345 176.870 0.039 0.000 1.077 250 L CA 2.343 57.232 54.840 0.082 0.000 0.747 250 L CB -1.202 40.935 42.059 0.131 0.000 0.896 250 L HN 0.018 nan 8.230 nan 0.000 0.432 251 A N -0.430 122.441 122.820 0.085 0.000 1.872 251 A HA -0.190 4.163 4.320 0.055 0.000 0.214 251 A C 1.817 179.468 177.584 0.113 0.000 1.187 251 A CA 1.617 53.727 52.037 0.122 0.000 0.614 251 A CB -0.485 18.557 19.000 0.069 0.000 0.826 251 A HN 0.482 nan 8.150 nan 0.000 0.442 252 D N -0.823 119.572 120.400 -0.007 0.000 2.234 252 D HA 0.002 4.674 4.640 0.055 0.000 0.205 252 D C 1.789 177.994 176.300 -0.158 0.000 0.962 252 D CA 1.345 55.310 54.000 -0.058 0.000 0.855 252 D CB 0.200 40.959 40.800 -0.069 0.000 0.951 252 D HN 0.299 nan 8.370 nan 0.000 0.500 253 V N -0.908 118.761 119.914 -0.407 0.000 2.948 253 V HA 0.264 4.417 4.120 0.055 0.000 0.234 253 V C 1.657 177.312 176.094 -0.732 0.000 1.205 253 V CA 0.664 62.575 62.300 -0.649 0.000 1.234 253 V CB 0.012 31.000 31.823 -1.392 0.000 1.020 253 V HN 0.223 nan 8.190 nan 0.000 0.491 254 G N 1.233 109.520 108.800 -0.855 0.000 2.153 254 G HA2 -0.262 3.731 3.960 0.055 0.000 0.252 254 G HA3 -0.262 3.731 3.960 0.055 0.000 0.252 254 G C -0.006 174.624 174.900 -0.450 0.000 0.994 254 G CA 0.537 45.038 45.100 -0.999 0.000 0.698 254 G HN 0.495 nan 8.290 nan 0.000 0.521 255 I N 1.107 121.537 120.570 -0.233 0.000 2.355 255 I HA 0.286 4.489 4.170 0.055 0.000 0.288 255 I C -2.245 174.037 176.117 0.276 0.000 0.999 255 I CA -2.536 58.782 61.300 0.031 0.000 1.163 255 I CB 2.066 40.103 38.000 0.063 0.000 1.316 255 I HN -0.190 nan 8.210 nan 0.000 0.454 256 P HA 0.132 nan 4.420 nan 0.000 0.262 256 P C -0.686 176.700 177.300 0.144 0.000 1.199 256 P CA 0.246 63.436 63.100 0.150 0.000 0.763 256 P CB 0.672 32.414 31.700 0.070 0.000 0.790 257 A N 3.087 125.960 122.820 0.089 0.000 2.593 257 A HA 0.864 5.217 4.320 0.055 0.000 0.290 257 A C -1.161 176.329 177.584 -0.157 0.000 1.126 257 A CA -0.541 51.503 52.037 0.012 0.000 0.695 257 A CB 1.755 20.836 19.000 0.135 0.000 1.290 257 A HN 0.312 nan 8.150 nan 0.000 0.414 258 K N 0.002 120.333 120.400 -0.114 0.000 2.561 258 K HA 0.594 4.946 4.320 0.055 0.000 0.254 258 K C -0.744 175.827 176.600 -0.049 0.000 0.942 258 K CA 0.392 56.598 56.287 -0.135 0.000 0.818 258 K CB 1.827 34.261 32.500 -0.110 0.000 1.306 258 K HN 1.255 nan 8.250 nan 0.000 0.435 259 S N 1.569 117.242 115.700 -0.046 0.000 2.664 259 S HA 0.905 5.408 4.470 0.055 0.000 0.304 259 S C -0.133 174.505 174.600 0.064 0.000 1.099 259 S CA -0.362 57.849 58.200 0.018 0.000 1.003 259 S CB 1.603 64.798 63.200 -0.008 0.000 1.092 259 S HN 0.720 nan 8.310 nan 0.000 0.525 260 G N -0.075 108.776 108.800 0.084 0.000 2.482 260 G HA2 0.507 4.500 3.960 0.055 0.000 0.317 260 G HA3 0.507 4.500 3.960 0.055 0.000 0.317 260 G C 0.680 175.633 174.900 0.088 0.000 1.241 260 G CA -0.448 44.717 45.100 0.108 0.000 0.967 260 G HN 1.541 nan 8.290 nan 0.000 0.482 261 V N -1.005 118.973 119.914 0.107 0.000 3.330 261 V HA 0.116 4.268 4.120 0.055 0.000 0.273 261 V C 1.997 178.143 176.094 0.087 0.000 1.179 261 V CA 1.987 64.350 62.300 0.105 0.000 1.174 261 V CB -0.545 31.384 31.823 0.176 0.000 0.794 261 V HN 0.825 nan 8.190 nan 0.000 0.527 262 A N -0.225 122.653 122.820 0.098 0.000 2.275 262 A HA 0.568 4.920 4.320 0.055 0.000 0.212 262 A C 1.973 179.596 177.584 0.066 0.000 1.201 262 A CA 0.845 52.946 52.037 0.107 0.000 0.843 262 A CB -0.272 18.848 19.000 0.200 0.000 0.873 262 A HN 1.588 nan 8.150 nan 0.000 0.492 263 G N -1.974 106.818 108.800 -0.014 0.000 2.201 263 G HA2 -0.004 3.989 3.960 0.055 0.000 0.212 263 G HA3 -0.004 3.989 3.960 0.055 0.000 0.212 263 G C 0.630 175.471 174.900 -0.098 0.000 0.994 263 G CA -0.006 45.037 45.100 -0.095 0.000 0.644 263 G HN 1.327 nan 8.290 nan 0.000 0.508 264 G N -0.410 108.278 108.800 -0.186 0.000 2.372 264 G HA2 0.637 4.629 3.960 0.055 0.000 0.283 264 G HA3 0.637 4.629 3.960 0.055 0.000 0.283 264 G C -0.511 174.432 174.900 0.072 0.000 1.177 264 G CA 0.101 45.116 45.100 -0.142 0.000 0.842 264 G HN 0.996 nan 8.290 nan 0.000 0.503 265 V N 3.632 123.624 119.914 0.129 0.000 2.577 265 V HA 0.404 4.557 4.120 0.055 0.000 0.303 265 V C -0.196 176.001 176.094 0.171 0.000 1.042 265 V CA -0.864 61.513 62.300 0.129 0.000 0.872 265 V CB 1.701 33.599 31.823 0.125 0.000 0.998 265 V HN 0.709 nan 8.190 nan 0.000 0.423 266 L N 4.204 125.517 121.223 0.150 0.000 2.317 266 L HA 0.938 5.311 4.340 0.055 0.000 0.281 266 L C 0.184 177.133 176.870 0.133 0.000 1.024 266 L CA 0.065 55.005 54.840 0.165 0.000 0.810 266 L CB 1.588 43.758 42.059 0.184 0.000 1.240 266 L HN 0.803 nan 8.230 nan 0.000 0.427 267 G N 2.893 111.780 108.800 0.145 0.000 2.574 267 G HA2 0.783 4.776 3.960 0.055 0.000 0.299 267 G HA3 0.783 4.776 3.960 0.055 0.000 0.299 267 G C -1.704 173.261 174.900 0.109 0.000 1.298 267 G CA -0.367 44.816 45.100 0.138 0.000 0.952 267 G HN 0.887 nan 8.290 nan 0.000 0.477 268 A N 0.760 123.634 122.820 0.090 0.000 2.579 268 A HA 0.525 4.878 4.320 0.055 0.000 0.288 268 A C -1.573 176.045 177.584 0.057 0.000 1.079 268 A CA -0.432 51.645 52.037 0.066 0.000 0.889 268 A CB 1.149 20.177 19.000 0.048 0.000 1.439 268 A HN 1.130 nan 8.150 nan 0.000 0.399 269 L N 4.132 125.387 121.223 0.052 0.000 2.272 269 L HA 0.555 4.928 4.340 0.055 0.000 0.284 269 L C -2.491 174.400 176.870 0.036 0.000 1.045 269 L CA -1.857 53.009 54.840 0.043 0.000 0.842 269 L CB 0.765 42.850 42.059 0.043 0.000 1.224 269 L HN 0.346 nan 8.230 nan 0.000 0.430 270 P HA 0.043 nan 4.420 nan 0.000 0.259 270 P C 0.845 178.162 177.300 0.029 0.000 1.155 270 P CA 1.349 64.468 63.100 0.031 0.000 0.759 270 P CB 0.390 32.109 31.700 0.032 0.000 0.753 271 G N 2.966 111.781 108.800 0.025 0.000 2.205 271 G HA2 -0.357 3.636 3.960 0.055 0.000 0.269 271 G HA3 -0.357 3.636 3.960 0.055 0.000 0.269 271 G C 1.038 175.950 174.900 0.019 0.000 0.977 271 G CA 0.757 45.870 45.100 0.023 0.000 0.652 271 G HN 0.569 nan 8.290 nan 0.000 0.539 272 R N -2.004 118.508 120.500 0.020 0.000 2.428 272 R HA 0.603 4.976 4.340 0.055 0.000 0.193 272 R C 0.142 176.451 176.300 0.015 0.000 0.852 272 R CA 0.796 56.905 56.100 0.016 0.000 1.055 272 R CB 1.291 31.602 30.300 0.019 0.000 1.343 272 R HN 0.730 nan 8.270 nan 0.000 0.655 273 V N -0.355 119.573 119.914 0.024 0.000 3.174 273 V HA 0.585 4.738 4.120 0.055 0.000 0.280 273 V C -1.805 174.314 176.094 0.042 0.000 1.554 273 V CA -0.708 61.609 62.300 0.029 0.000 1.016 273 V CB 1.911 33.757 31.823 0.037 0.000 1.197 273 V HN 0.260 nan 8.190 nan 0.000 0.453 274 G N 4.190 113.013 108.800 0.038 0.000 2.388 274 G HA2 0.757 4.750 3.960 0.055 0.000 0.330 274 G HA3 0.757 4.750 3.960 0.055 0.000 0.330 274 G C -1.175 173.771 174.900 0.078 0.000 1.142 274 G CA -0.579 44.553 45.100 0.055 0.000 0.908 274 G HN 0.799 nan 8.290 nan 0.000 0.473 275 I N 1.011 121.645 120.570 0.107 0.000 2.582 275 I HA 0.563 4.766 4.170 0.055 0.000 0.292 275 I C 0.301 176.511 176.117 0.154 0.000 1.066 275 I CA -0.886 60.493 61.300 0.132 0.000 1.053 275 I CB 2.713 40.804 38.000 0.152 0.000 1.241 275 I HN 0.597 nan 8.210 nan 0.000 0.421 276 G N 5.062 113.960 108.800 0.162 0.000 2.609 276 G HA2 0.694 4.687 3.960 0.055 0.000 0.308 276 G HA3 0.694 4.687 3.960 0.055 0.000 0.308 276 G C -1.290 173.744 174.900 0.223 0.000 1.369 276 G CA -0.396 44.822 45.100 0.197 0.000 0.958 276 G HN 0.328 nan 8.290 nan 0.000 0.499 277 V N 1.936 122.001 119.914 0.251 0.000 2.789 277 V HA 0.727 4.879 4.120 0.055 0.000 0.311 277 V C -1.350 174.925 176.094 0.302 0.000 1.073 277 V CA -0.868 61.597 62.300 0.275 0.000 0.921 277 V CB 1.975 33.952 31.823 0.257 0.000 1.009 277 V HN 0.733 nan 8.190 nan 0.000 0.426 278 F N 2.780 122.804 119.950 0.123 0.000 2.573 278 F HA 0.788 5.347 4.527 0.053 0.000 0.316 278 F C -0.420 175.410 175.800 0.050 0.000 1.148 278 F CA -0.439 57.523 58.000 -0.064 0.000 0.940 278 F CB 2.079 41.027 39.000 -0.086 0.000 1.214 278 F HN 0.456 nan 8.300 nan 0.000 0.448 279 S N 7.657 122.986 115.700 -0.619 0.000 2.392 279 S HA 0.333 4.836 4.470 0.055 0.000 0.246 279 S C -2.406 171.854 174.600 -0.566 0.000 0.999 279 S CA -0.787 57.002 58.200 -0.684 0.000 1.059 279 S CB 1.162 64.009 63.200 -0.588 0.000 1.194 279 S HN 0.402 nan 8.310 nan 0.000 0.421 280 P HA -0.173 nan 4.420 nan 0.000 0.219 280 P C -0.030 177.156 177.300 -0.191 0.000 1.158 280 P CA 1.400 64.314 63.100 -0.310 0.000 0.895 280 P CB 0.061 31.610 31.700 -0.251 0.000 0.792 281 R N -0.118 120.260 120.500 -0.203 0.000 2.543 281 R HA 0.297 4.670 4.340 0.055 0.000 0.277 281 R C 0.093 176.320 176.300 -0.121 0.000 1.074 281 R CA -0.176 55.839 56.100 -0.141 0.000 1.076 281 R CB 0.027 30.244 30.300 -0.139 0.000 0.993 281 R HN 0.141 nan 8.270 nan 0.000 0.459 282 L N 1.836 123.014 121.223 -0.076 0.000 2.330 282 L HA 0.342 4.715 4.340 0.055 0.000 0.271 282 L C 0.141 176.985 176.870 -0.044 0.000 1.013 282 L CA -1.095 53.713 54.840 -0.052 0.000 0.816 282 L CB 1.529 43.573 42.059 -0.025 0.000 1.287 282 L HN 0.653 nan 8.230 nan 0.000 0.435 283 D N -0.644 119.736 120.400 -0.033 0.000 2.440 283 D HA 0.055 4.728 4.640 0.055 0.000 0.269 283 D C 0.805 177.094 176.300 -0.018 0.000 1.249 283 D CA -0.452 53.533 54.000 -0.024 0.000 1.055 283 D CB 0.375 41.169 40.800 -0.010 0.000 1.104 283 D HN 0.674 nan 8.370 nan 0.000 0.561 284 E N -0.990 119.201 120.200 -0.014 0.000 2.267 284 E HA -0.181 4.201 4.350 0.055 0.000 0.197 284 E C 1.623 178.210 176.600 -0.022 0.000 0.998 284 E CA 1.375 57.766 56.400 -0.015 0.000 0.830 284 E CB -0.562 29.132 29.700 -0.011 0.000 0.751 284 E HN 0.342 nan 8.360 nan 0.000 0.491 285 V N -3.246 116.655 119.914 -0.021 0.000 3.647 285 V HA 0.529 4.682 4.120 0.055 0.000 0.279 285 V C 1.433 177.495 176.094 -0.054 0.000 1.314 285 V CA 0.170 62.446 62.300 -0.039 0.000 1.125 285 V CB -0.173 31.635 31.823 -0.025 0.000 0.907 285 V HN 0.398 nan 8.190 nan 0.000 0.434 286 G N 0.427 109.208 108.800 -0.032 0.000 2.176 286 G HA2 -0.223 3.770 3.960 0.055 0.000 0.232 286 G HA3 -0.223 3.770 3.960 0.055 0.000 0.232 286 G C -0.041 174.857 174.900 -0.004 0.000 0.986 286 G CA 0.129 45.215 45.100 -0.022 0.000 0.643 286 G HN 0.576 nan 8.290 nan 0.000 0.522 287 N N 0.393 119.089 118.700 -0.006 0.000 2.482 287 N HA 0.486 5.259 4.740 0.055 0.000 0.279 287 N C 0.234 175.733 175.510 -0.018 0.000 1.182 287 N CA 0.240 53.287 53.050 -0.006 0.000 0.969 287 N CB 1.425 39.902 38.487 -0.017 0.000 1.201 287 N HN 0.196 nan 8.380 nan 0.000 0.523 288 S N 0.583 116.269 115.700 -0.024 0.000 2.457 288 S HA 0.168 4.671 4.470 0.055 0.000 0.294 288 S C 1.371 175.936 174.600 -0.058 0.000 1.201 288 S CA -0.330 57.834 58.200 -0.059 0.000 1.112 288 S CB -0.170 62.992 63.200 -0.062 0.000 1.018 288 S HN 0.555 nan 8.310 nan 0.000 0.511 289 A N 6.729 129.498 122.820 -0.085 0.000 1.869 289 A HA -0.203 4.150 4.320 0.055 0.000 0.218 289 A C 2.262 179.787 177.584 -0.098 0.000 1.203 289 A CA 1.981 53.971 52.037 -0.079 0.000 0.638 289 A CB -0.602 18.337 19.000 -0.102 0.000 0.831 289 A HN 0.912 nan 8.150 nan 0.000 0.450 290 R N -1.192 119.175 120.500 -0.221 0.000 2.115 290 R HA 0.010 4.382 4.340 0.055 0.000 0.226 290 R C 2.419 178.661 176.300 -0.096 0.000 1.100 290 R CA 0.851 56.774 56.100 -0.296 0.000 0.980 290 R CB -0.576 29.196 30.300 -0.881 0.000 0.875 290 R HN 0.552 nan 8.270 nan 0.000 0.445 291 G N 0.451 109.216 108.800 -0.058 0.000 2.446 291 G HA2 -0.248 3.745 3.960 0.055 0.000 0.217 291 G HA3 -0.248 3.745 3.960 0.055 0.000 0.217 291 G C 1.442 176.441 174.900 0.166 0.000 1.168 291 G CA 0.691 45.853 45.100 0.103 0.000 0.771 291 G HN 0.153 nan 8.290 nan 0.000 0.551 292 V N 0.397 120.397 119.914 0.144 0.000 2.295 292 V HA -0.103 4.050 4.120 0.055 0.000 0.246 292 V C 2.720 178.962 176.094 0.247 0.000 1.049 292 V CA 1.775 64.238 62.300 0.271 0.000 1.024 292 V CB -0.190 31.770 31.823 0.227 0.000 0.648 292 V HN 0.355 nan 8.190 nan 0.000 0.447 293 L N 0.588 121.895 121.223 0.139 0.000 2.141 293 L HA -0.011 4.362 4.340 0.055 0.000 0.209 293 L C 2.373 179.315 176.870 0.120 0.000 1.094 293 L CA 2.269 57.169 54.840 0.101 0.000 0.763 293 L CB -0.982 41.109 42.059 0.053 0.000 0.908 293 L HN 0.248 nan 8.230 nan 0.000 0.437 294 A N -1.470 121.455 122.820 0.175 0.000 1.933 294 A HA -0.223 4.130 4.320 0.055 0.000 0.218 294 A C 2.385 180.072 177.584 0.170 0.000 1.175 294 A CA 1.751 53.914 52.037 0.209 0.000 0.628 294 A CB -1.393 17.790 19.000 0.305 0.000 0.814 294 A HN 0.593 nan 8.150 nan 0.000 0.444 295 C N -1.319 118.090 119.300 0.181 0.000 2.440 295 C HA -0.021 4.471 4.460 0.055 0.000 0.278 295 C C 2.780 177.770 174.990 -0.001 0.000 1.295 295 C CA 1.119 60.222 59.018 0.142 0.000 1.738 295 C CB -1.225 26.681 27.740 0.277 0.000 1.987 295 C HN 0.703 nan 8.230 nan 0.000 0.492 296 R N 0.492 120.968 120.500 -0.039 0.000 2.092 296 R HA -0.070 4.302 4.340 0.055 0.000 0.231 296 R C 2.421 178.698 176.300 -0.040 0.000 1.119 296 R CA 1.082 57.114 56.100 -0.113 0.000 0.970 296 R CB -0.165 30.085 30.300 -0.085 0.000 0.864 296 R HN 0.375 nan 8.270 nan 0.000 0.440 297 R N 0.637 121.147 120.500 0.016 0.000 2.066 297 R HA -0.072 4.301 4.340 0.055 0.000 0.232 297 R C 2.323 178.635 176.300 0.021 0.000 1.131 297 R CA 1.079 57.196 56.100 0.028 0.000 0.955 297 R CB -0.771 29.565 30.300 0.060 0.000 0.851 297 R HN 0.314 nan 8.270 nan 0.000 0.432 298 L N 0.251 121.518 121.223 0.073 0.000 2.083 298 L HA -0.182 4.191 4.340 0.055 0.000 0.209 298 L C 2.632 179.528 176.870 0.043 0.000 1.083 298 L CA 1.413 56.303 54.840 0.083 0.000 0.752 298 L CB -0.461 41.718 42.059 0.199 0.000 0.899 298 L HN 0.202 nan 8.230 nan 0.000 0.433 299 S N -0.251 115.460 115.700 0.018 0.000 2.355 299 S HA -0.184 4.318 4.470 0.055 0.000 0.222 299 S C 1.823 176.431 174.600 0.014 0.000 1.031 299 S CA 1.417 59.626 58.200 0.015 0.000 0.993 299 S CB -0.079 63.086 63.200 -0.060 0.000 0.859 299 S HN 0.460 nan 8.310 nan 0.000 0.453 300 E N 0.423 120.609 120.200 -0.023 0.000 2.106 300 E HA -0.121 4.262 4.350 0.055 0.000 0.192 300 E C 1.606 178.168 176.600 -0.064 0.000 0.984 300 E CA 1.308 57.691 56.400 -0.030 0.000 0.806 300 E CB -0.194 29.486 29.700 -0.033 0.000 0.750 300 E HN 0.544 nan 8.360 nan 0.000 0.458 301 D N -0.155 120.153 120.400 -0.152 0.000 2.194 301 D HA -0.055 4.618 4.640 0.055 0.000 0.204 301 D C 1.238 177.337 176.300 -0.335 0.000 0.964 301 D CA 0.940 54.755 54.000 -0.308 0.000 0.846 301 D CB -0.028 40.472 40.800 -0.499 0.000 0.962 301 D HN 0.211 nan 8.370 nan 0.000 0.490 302 F N -0.105 119.790 119.950 -0.090 0.000 2.682 302 F HA 0.231 4.787 4.527 0.049 0.000 0.308 302 F C 0.312 176.084 175.800 -0.047 0.000 1.093 302 F CA -0.688 57.251 58.000 -0.103 0.000 1.244 302 F CB 0.633 39.544 39.000 -0.148 0.000 1.052 302 F HN -0.409 nan 8.300 nan 0.000 0.573 303 R N 1.071 121.646 120.500 0.125 0.000 3.525 303 R HA -0.173 4.200 4.340 0.055 0.000 0.276 303 R C -0.663 175.709 176.300 0.120 0.000 1.116 303 R CA 0.278 56.435 56.100 0.095 0.000 0.745 303 R CB -2.728 27.610 30.300 0.063 0.000 1.185 303 R HN 0.372 nan 8.270 nan 0.000 0.454 304 L N 1.747 123.053 121.223 0.137 0.000 2.375 304 L HA 0.195 4.568 4.340 0.055 0.000 0.276 304 L C 0.640 177.570 176.870 0.101 0.000 1.162 304 L CA 0.060 54.967 54.840 0.113 0.000 0.991 304 L CB 0.124 42.256 42.059 0.123 0.000 1.315 304 L HN 0.110 nan 8.230 nan 0.000 0.431 305 H N 2.346 121.421 119.070 0.010 0.000 2.759 305 H HA 0.108 4.678 4.556 0.024 0.000 0.354 305 H C 0.377 175.706 175.328 0.002 0.000 1.074 305 H CA -0.727 55.315 56.048 -0.010 0.000 1.226 305 H CB 2.183 31.929 29.762 -0.026 0.000 1.648 305 H HN 0.338 nan 8.280 nan 0.000 0.529 306 L N 3.950 125.198 121.223 0.041 0.000 2.103 306 L HA -0.195 4.178 4.340 0.055 0.000 0.215 306 L C 1.661 178.650 176.870 0.198 0.000 1.080 306 L CA 1.785 56.685 54.840 0.101 0.000 0.764 306 L CB -0.228 41.847 42.059 0.027 0.000 0.890 306 L HN 0.639 nan 8.230 nan 0.000 0.435 307 M N -1.257 118.587 119.600 0.406 0.000 2.561 307 M HA 0.124 4.637 4.480 0.055 0.000 0.238 307 M C -0.130 176.200 176.300 0.051 0.000 1.131 307 M CA 0.134 55.531 55.300 0.161 0.000 1.046 307 M CB -0.853 31.788 32.600 0.069 0.000 1.532 307 M HN 0.060 nan 8.290 nan 0.000 0.497 308 D N 1.810 122.261 120.400 0.085 0.000 2.456 308 D HA 0.340 5.013 4.640 0.055 0.000 0.219 308 D C 0.561 176.884 176.300 0.039 0.000 1.126 308 D CA 0.150 54.168 54.000 0.030 0.000 0.890 308 D CB 0.871 41.697 40.800 0.043 0.000 1.025 308 D HN 0.185 nan 8.370 nan 0.000 0.511 309 G N 1.693 110.507 108.800 0.022 0.000 2.414 309 G HA2 0.120 4.113 3.960 0.055 0.000 0.236 309 G HA3 0.120 4.113 3.960 0.055 0.000 0.236 309 G C 0.033 174.946 174.900 0.021 0.000 1.293 309 G CA 0.015 45.129 45.100 0.023 0.000 0.869 309 G HN 0.344 nan 8.290 nan 0.000 0.556 310 D N 0.426 120.841 120.400 0.025 0.000 2.527 310 D HA 0.301 4.974 4.640 0.055 0.000 0.242 310 D C -0.346 175.967 176.300 0.022 0.000 1.285 310 D CA -0.352 53.660 54.000 0.020 0.000 0.886 310 D CB 0.527 41.340 40.800 0.021 0.000 1.402 310 D HN 0.196 nan 8.370 nan 0.000 0.528 311 S N 1.369 117.081 115.700 0.021 0.000 2.664 311 S HA 0.335 4.838 4.470 0.055 0.000 0.304 311 S C 1.061 175.671 174.600 0.017 0.000 1.099 311 S CA -0.649 57.565 58.200 0.024 0.000 1.003 311 S CB 2.113 65.332 63.200 0.031 0.000 1.092 311 S HN 0.391 nan 8.310 nan 0.000 0.525 312 L N 2.722 123.955 121.223 0.017 0.000 2.027 312 L HA 0.200 4.573 4.340 0.055 0.000 0.206 312 L C 1.423 178.296 176.870 0.006 0.000 1.074 312 L CA 2.531 57.378 54.840 0.012 0.000 0.745 312 L CB -1.428 40.636 42.059 0.010 0.000 0.898 312 L HN 1.043 nan 8.230 nan 0.000 0.433 313 G N -0.958 107.842 108.800 0.000 0.000 2.611 313 G HA2 -0.410 3.583 3.960 0.055 0.000 0.301 313 G HA3 -0.410 3.583 3.960 0.055 0.000 0.301 313 G C 0.996 175.887 174.900 -0.015 0.000 1.233 313 G CA 0.375 45.468 45.100 -0.010 0.000 0.993 313 G HN 0.863 nan 8.290 nan 0.000 0.553 314 G N -1.228 107.568 108.800 -0.006 0.000 2.509 314 G HA2 0.148 4.141 3.960 0.055 0.000 0.218 314 G HA3 0.148 4.141 3.960 0.055 0.000 0.218 314 G C 1.589 176.500 174.900 0.019 0.000 1.124 314 G CA 2.027 47.130 45.100 0.006 0.000 0.776 314 G HN 1.115 nan 8.290 nan 0.000 0.547 315 T N 1.294 115.859 114.554 0.019 0.000 3.155 315 T HA 0.171 4.554 4.350 0.055 0.000 0.264 315 T C 2.523 177.234 174.700 0.018 0.000 1.160 315 T CA 0.741 62.858 62.100 0.028 0.000 1.075 315 T CB -0.046 68.838 68.868 0.027 0.000 0.921 315 T HN 0.374 nan 8.240 nan 0.000 0.533 316 A N 0.964 123.784 122.820 0.001 0.000 2.067 316 A HA 0.104 4.457 4.320 0.055 0.000 0.219 316 A C 1.203 178.777 177.584 -0.016 0.000 1.158 316 A CA 0.534 52.564 52.037 -0.011 0.000 0.661 316 A CB -0.178 18.805 19.000 -0.029 0.000 0.801 316 A HN 0.375 nan 8.150 nan 0.000 0.452 317 V N 0.913 120.821 119.914 -0.011 0.000 2.339 317 V HA 0.182 4.335 4.120 0.055 0.000 0.261 317 V C 1.388 177.487 176.094 0.007 0.000 1.058 317 V CA -0.261 62.025 62.300 -0.023 0.000 0.897 317 V CB 0.486 32.298 31.823 -0.019 0.000 1.052 317 V HN 0.595 nan 8.190 nan 0.000 0.480 318 R N 3.904 124.400 120.500 -0.006 0.000 2.081 318 R HA 0.014 4.387 4.340 0.055 0.000 0.235 318 R C 0.317 176.755 176.300 0.230 0.000 1.131 318 R CA 1.648 57.806 56.100 0.097 0.000 0.960 318 R CB 0.254 30.626 30.300 0.119 0.000 0.856 318 R HN 0.725 nan 8.270 nan 0.000 0.436 319 F N -4.890 115.076 119.950 0.027 0.000 2.878 319 F HA 0.432 4.992 4.527 0.055 0.000 0.322 319 F C -1.909 173.906 175.800 0.027 0.000 1.154 319 F CA -1.515 56.480 58.000 -0.009 0.000 0.896 319 F CB 1.098 40.069 39.000 -0.049 0.000 1.313 319 F HN -0.365 nan 8.300 nan 0.000 0.451 320 V N 1.746 121.808 119.914 0.246 0.000 2.447 320 V HA 0.455 4.608 4.120 0.055 0.000 0.292 320 V C -1.069 175.181 176.094 0.260 0.000 1.021 320 V CA -0.552 61.846 62.300 0.163 0.000 0.850 320 V CB 1.376 33.223 31.823 0.039 0.000 1.005 320 V HN 0.691 nan 8.190 nan 0.000 0.426 321 E N 3.396 123.813 120.200 0.361 0.000 2.133 321 E HA 0.432 4.815 4.350 0.055 0.000 0.274 321 E C -0.424 176.368 176.600 0.319 0.000 0.930 321 E CA -0.929 55.661 56.400 0.316 0.000 0.770 321 E CB 2.504 32.398 29.700 0.323 0.000 1.104 321 E HN 0.470 nan 8.360 nan 0.000 0.403 322 R N 2.609 123.227 120.500 0.197 0.000 2.937 322 R HA 0.066 4.439 4.340 0.055 0.000 0.264 322 R C 0.822 177.225 176.300 0.171 0.000 1.334 322 R CA -0.131 56.069 56.100 0.167 0.000 1.516 322 R CB -0.243 30.113 30.300 0.092 0.000 1.187 322 R HN 0.352 nan 8.270 nan 0.000 0.609 323 E N 0.991 121.361 120.200 0.284 0.000 2.118 323 E HA -0.067 4.316 4.350 0.055 0.000 0.195 323 E C 0.737 177.427 176.600 0.151 0.000 0.992 323 E CA 2.079 58.607 56.400 0.213 0.000 0.804 323 E CB 0.237 30.148 29.700 0.352 0.000 0.741 323 E HN 0.669 nan 8.360 nan 0.000 0.458 324 G N -1.240 107.651 108.800 0.150 0.000 3.468 324 G HA2 -0.116 3.877 3.960 0.055 0.000 0.116 324 G HA3 -0.116 3.877 3.960 0.055 0.000 0.116 324 G C 0.588 175.525 174.900 0.061 0.000 1.119 324 G CA 0.328 45.481 45.100 0.089 0.000 1.377 324 G HN 0.201 nan 8.290 nan 0.000 0.601 325 D N 0.995 121.425 120.400 0.050 0.000 2.338 325 D HA 0.133 4.806 4.640 0.055 0.000 0.208 325 D C 1.101 177.397 176.300 -0.008 0.000 0.997 325 D CA 0.175 54.185 54.000 0.017 0.000 0.880 325 D CB 0.233 41.039 40.800 0.010 0.000 0.980 325 D HN 0.505 nan 8.370 nan 0.000 0.509 326 R N -0.203 120.293 120.500 -0.006 0.000 2.486 326 R HA 0.653 5.025 4.340 0.055 0.000 0.286 326 R C -0.689 175.545 176.300 -0.109 0.000 0.999 326 R CA -0.891 55.135 56.100 -0.122 0.000 0.993 326 R CB 1.917 32.074 30.300 -0.239 0.000 1.084 326 R HN -0.230 nan 8.270 nan 0.000 0.487 327 V N 2.643 122.429 119.914 -0.214 0.000 2.513 327 V HA 0.420 4.572 4.120 0.055 0.000 0.299 327 V C -0.922 175.024 176.094 -0.246 0.000 1.035 327 V CA -0.733 61.520 62.300 -0.078 0.000 0.889 327 V CB 1.208 33.013 31.823 -0.031 0.000 0.988 327 V HN 0.541 nan 8.190 nan 0.000 0.440 328 F N 4.538 124.532 119.950 0.073 0.000 2.411 328 F HA 0.591 5.151 4.527 0.054 0.000 0.352 328 F C -0.048 175.782 175.800 0.051 0.000 1.123 328 F CA -0.599 57.462 58.000 0.102 0.000 1.044 328 F CB 1.385 40.541 39.000 0.259 0.000 1.135 328 F HN 0.207 nan 8.300 nan 0.000 0.461 329 L N 4.932 126.185 121.223 0.050 0.000 2.318 329 L HA 0.448 4.821 4.340 0.055 0.000 0.277 329 L C -1.116 175.624 176.870 -0.218 0.000 1.008 329 L CA -0.619 54.172 54.840 -0.082 0.000 0.846 329 L CB 0.417 42.420 42.059 -0.094 0.000 1.220 329 L HN 0.620 nan 8.230 nan 0.000 0.423 330 H N 4.184 122.920 119.070 -0.557 0.000 2.473 330 H HA 0.552 5.141 4.556 0.054 0.000 0.327 330 H C -0.432 174.705 175.328 -0.318 0.000 1.105 330 H CA -0.137 55.616 56.048 -0.492 0.000 1.280 330 H CB 1.408 30.676 29.762 -0.822 0.000 1.450 330 H HN 0.410 nan 8.280 nan 0.000 0.492 331 L N 2.373 123.537 121.223 -0.098 0.000 2.304 331 L HA 0.593 4.966 4.340 0.055 0.000 0.268 331 L C -0.110 176.752 176.870 -0.013 0.000 1.010 331 L CA -0.916 53.888 54.840 -0.059 0.000 0.813 331 L CB 1.606 43.625 42.059 -0.067 0.000 1.315 331 L HN 0.690 nan 8.230 nan 0.000 0.445 332 Q N 0.068 119.866 119.800 -0.003 0.000 2.687 332 Q HA 0.617 4.989 4.340 0.055 0.000 0.295 332 Q C -0.388 175.619 176.000 0.012 0.000 0.920 332 Q CA -0.284 55.529 55.803 0.016 0.000 0.766 332 Q CB 2.081 30.842 28.738 0.040 0.000 1.467 332 Q HN 0.863 nan 8.270 nan 0.000 0.415 333 G N -0.381 108.429 108.800 0.017 0.000 2.681 333 G HA2 -0.172 3.821 3.960 0.055 0.000 0.220 333 G HA3 -0.172 3.821 3.960 0.055 0.000 0.220 333 G C -0.941 173.966 174.900 0.011 0.000 1.353 333 G CA -0.397 44.712 45.100 0.015 0.000 0.872 333 G HN 1.011 nan 8.290 nan 0.000 0.557 334 V N 1.853 121.775 119.914 0.013 0.000 2.304 334 V HA 0.314 4.467 4.120 0.055 0.000 0.262 334 V C 0.748 176.848 176.094 0.011 0.000 1.061 334 V CA -0.658 61.650 62.300 0.013 0.000 0.872 334 V CB 0.781 32.615 31.823 0.018 0.000 1.077 334 V HN 0.544 nan 8.190 nan 0.000 0.480 335 I N 6.302 126.874 120.570 0.004 0.000 2.421 335 I HA 0.340 4.543 4.170 0.055 0.000 0.291 335 I C 0.787 176.909 176.117 0.009 0.000 1.089 335 I CA 0.668 61.966 61.300 -0.003 0.000 1.354 335 I CB -0.163 37.827 38.000 -0.016 0.000 1.413 335 I HN 0.625 nan 8.210 nan 0.000 0.513 336 R N 3.564 124.075 120.500 0.019 0.000 3.315 336 R HA 0.344 4.717 4.340 0.055 0.000 0.239 336 R C 0.879 177.219 176.300 0.066 0.000 1.532 336 R CA -0.786 55.347 56.100 0.056 0.000 1.033 336 R CB 0.245 30.591 30.300 0.077 0.000 1.586 336 R HN 0.285 nan 8.270 nan 0.000 0.512 337 F N 1.643 121.592 119.950 -0.003 0.000 2.065 337 F HA -0.182 4.377 4.527 0.052 0.000 0.298 337 F C 1.922 177.720 175.800 -0.003 0.000 1.112 337 F CA 2.476 60.473 58.000 -0.004 0.000 1.212 337 F CB -0.815 38.182 39.000 -0.004 0.000 0.975 337 F HN 0.652 nan 8.300 nan 0.000 0.476 338 G N -0.546 108.276 108.800 0.036 0.000 2.491 338 G HA2 -0.286 3.707 3.960 0.055 0.000 0.218 338 G HA3 -0.286 3.707 3.960 0.055 0.000 0.218 338 G C 1.908 176.721 174.900 -0.144 0.000 1.180 338 G CA 0.922 45.990 45.100 -0.053 0.000 0.774 338 G HN 0.669 nan 8.290 nan 0.000 0.562 339 G N 0.845 109.592 108.800 -0.088 0.000 2.402 339 G HA2 0.112 4.104 3.960 0.055 0.000 0.216 339 G HA3 0.112 4.104 3.960 0.055 0.000 0.216 339 G C 2.090 176.913 174.900 -0.128 0.000 1.162 339 G CA 1.484 46.534 45.100 -0.084 0.000 0.777 339 G HN 0.694 nan 8.290 nan 0.000 0.539 340 A N 0.728 123.455 122.820 -0.156 0.000 1.883 340 A HA -0.105 4.247 4.320 0.055 0.000 0.217 340 A C 2.191 179.631 177.584 -0.240 0.000 1.186 340 A CA 2.125 54.062 52.037 -0.168 0.000 0.624 340 A CB -0.496 18.418 19.000 -0.143 0.000 0.822 340 A HN 0.361 nan 8.150 nan 0.000 0.444 341 E N 0.350 120.296 120.200 -0.423 0.000 2.058 341 E HA -0.201 4.182 4.350 0.055 0.000 0.194 341 E C 2.215 178.681 176.600 -0.223 0.000 0.997 341 E CA 1.507 57.647 56.400 -0.433 0.000 0.801 341 E CB -0.375 28.901 29.700 -0.707 0.000 0.746 341 E HN 0.478 nan 8.360 nan 0.000 0.450 342 A N 0.655 123.368 122.820 -0.178 0.000 1.933 342 A HA -0.122 4.231 4.320 0.055 0.000 0.218 342 A C 2.588 180.124 177.584 -0.080 0.000 1.175 342 A CA 1.535 53.512 52.037 -0.099 0.000 0.628 342 A CB -0.667 18.290 19.000 -0.071 0.000 0.814 342 A HN 0.198 nan 8.150 nan 0.000 0.444 343 V N 0.208 120.067 119.914 -0.092 0.000 2.261 343 V HA -0.281 3.872 4.120 0.055 0.000 0.246 343 V C 2.539 178.591 176.094 -0.071 0.000 1.047 343 V CA 2.050 64.305 62.300 -0.076 0.000 1.015 343 V CB -0.837 30.938 31.823 -0.080 0.000 0.642 343 V HN 0.592 nan 8.190 nan 0.000 0.446 344 L N -0.095 121.078 121.223 -0.084 0.000 2.189 344 L HA -0.224 4.149 4.340 0.055 0.000 0.214 344 L C 2.263 179.103 176.870 -0.051 0.000 1.097 344 L CA 1.429 56.229 54.840 -0.067 0.000 0.764 344 L CB -0.689 41.324 42.059 -0.077 0.000 0.900 344 L HN 0.386 nan 8.230 nan 0.000 0.436 345 D N -0.111 120.257 120.400 -0.052 0.000 2.123 345 D HA -0.084 4.589 4.640 0.055 0.000 0.200 345 D C 2.263 178.551 176.300 -0.021 0.000 0.976 345 D CA 1.346 55.328 54.000 -0.030 0.000 0.831 345 D CB 0.003 40.787 40.800 -0.028 0.000 0.974 345 D HN 0.273 nan 8.370 nan 0.000 0.469 346 A N 0.908 123.711 122.820 -0.028 0.000 1.877 346 A HA -0.139 4.214 4.320 0.055 0.000 0.216 346 A C 2.386 179.954 177.584 -0.027 0.000 1.186 346 A CA 0.998 53.020 52.037 -0.025 0.000 0.620 346 A CB -0.872 18.107 19.000 -0.035 0.000 0.822 346 A HN 0.203 nan 8.150 nan 0.000 0.443 347 L N -0.687 120.515 121.223 -0.035 0.000 2.012 347 L HA -0.184 4.189 4.340 0.055 0.000 0.210 347 L C 2.681 179.536 176.870 -0.026 0.000 1.073 347 L CA 1.889 56.708 54.840 -0.035 0.000 0.748 347 L CB -1.016 41.018 42.059 -0.041 0.000 0.891 347 L HN 0.354 nan 8.230 nan 0.000 0.431 348 T N -1.544 112.997 114.554 -0.022 0.000 2.962 348 T HA -0.118 4.265 4.350 0.055 0.000 0.270 348 T C 1.059 175.753 174.700 -0.009 0.000 1.088 348 T CA 0.912 63.003 62.100 -0.015 0.000 1.127 348 T CB -0.218 68.643 68.868 -0.012 0.000 0.883 348 T HN 0.237 nan 8.240 nan 0.000 0.493 349 D N 0.941 121.337 120.400 -0.007 0.000 2.352 349 D HA 0.159 4.831 4.640 0.055 0.000 0.232 349 D C 0.086 176.385 176.300 -0.001 0.000 1.055 349 D CA 0.246 54.247 54.000 0.001 0.000 0.891 349 D CB -0.134 40.672 40.800 0.009 0.000 0.897 349 D HN 0.388 nan 8.370 nan 0.000 0.529 350 L N 0.641 121.859 121.223 -0.008 0.000 2.325 350 L HA 0.416 4.789 4.340 0.055 0.000 0.278 350 L C 0.479 177.343 176.870 -0.009 0.000 1.023 350 L CA -1.042 53.793 54.840 -0.009 0.000 0.811 350 L CB 1.561 43.610 42.059 -0.016 0.000 1.249 350 L HN -0.408 nan 8.230 nan 0.000 0.431 351 R N 1.618 122.114 120.500 -0.007 0.000 2.419 351 R HA 0.151 4.524 4.340 0.055 0.000 0.305 351 R C 0.556 176.850 176.300 -0.011 0.000 1.242 351 R CA -0.151 55.944 56.100 -0.008 0.000 1.105 351 R CB -0.325 29.972 30.300 -0.005 0.000 1.116 351 R HN 0.683 nan 8.270 nan 0.000 0.523 352 T N -1.735 112.811 114.554 -0.014 0.000 3.266 352 T HA 0.454 4.837 4.350 0.055 0.000 0.278 352 T C 0.585 175.276 174.700 -0.015 0.000 1.010 352 T CA -0.194 61.896 62.100 -0.017 0.000 0.909 352 T CB 0.655 69.510 68.868 -0.022 0.000 1.122 352 T HN 0.477 nan 8.240 nan 0.000 0.536 353 G N 0.222 109.015 108.800 -0.012 0.000 2.451 353 G HA2 0.560 4.552 3.960 0.055 0.000 0.292 353 G HA3 0.560 4.552 3.960 0.055 0.000 0.292 353 G C -1.077 173.817 174.900 -0.010 0.000 1.427 353 G CA -0.477 44.617 45.100 -0.011 0.000 0.792 353 G HN 0.517 nan 8.290 nan 0.000 0.498 354 A N 0.518 123.332 122.820 -0.010 0.000 2.507 354 A HA 0.452 4.805 4.320 0.055 0.000 0.281 354 A C 0.848 178.425 177.584 -0.011 0.000 1.154 354 A CA 0.642 52.673 52.037 -0.009 0.000 0.828 354 A CB -0.776 18.219 19.000 -0.009 0.000 1.069 354 A HN 0.975 nan 8.150 nan 0.000 0.522 355 E N 2.109 122.302 120.200 -0.011 0.000 1.800 355 E HA 0.174 4.557 4.350 0.055 0.000 0.262 355 E C -0.124 176.465 176.600 -0.017 0.000 1.219 355 E CA 0.066 56.458 56.400 -0.013 0.000 1.051 355 E CB -0.350 29.343 29.700 -0.011 0.000 1.074 355 E HN 0.523 nan 8.360 nan 0.000 0.433 356 K N 2.139 122.529 120.400 -0.018 0.000 3.174 356 K HA 0.279 4.632 4.320 0.055 0.000 0.207 356 K C -2.175 174.409 176.600 -0.026 0.000 1.190 356 K CA -1.377 54.897 56.287 -0.022 0.000 1.054 356 K CB 0.056 32.546 32.500 -0.018 0.000 1.154 356 K HN 0.279 nan 8.250 nan 0.000 0.495 357 P HA 0.100 nan 4.420 nan 0.000 0.268 357 P C -0.210 177.061 177.300 -0.049 0.000 1.208 357 P CA -0.109 62.970 63.100 -0.034 0.000 0.777 357 P CB 0.927 32.606 31.700 -0.035 0.000 0.875 358 G N 0.738 109.514 108.800 -0.041 0.000 2.696 358 G HA2 0.238 4.231 3.960 0.055 0.000 0.329 358 G HA3 0.238 4.231 3.960 0.055 0.000 0.329 358 G C 0.977 175.831 174.900 -0.077 0.000 0.973 358 G CA -0.387 44.684 45.100 -0.049 0.000 1.257 358 G HN 0.480 nan 8.290 nan 0.000 0.456 359 T N 1.350 115.802 114.554 -0.170 0.000 2.836 359 T HA -0.149 4.233 4.350 0.055 0.000 0.268 359 T C 2.381 176.923 174.700 -0.264 0.000 1.080 359 T CA 2.187 64.080 62.100 -0.345 0.000 1.128 359 T CB -0.174 68.292 68.868 -0.669 0.000 0.839 359 T HN 1.463 nan 8.240 nan 0.000 0.507 360 G N 0.856 109.616 108.800 -0.065 0.000 2.550 360 G HA2 -0.236 3.757 3.960 0.055 0.000 0.233 360 G HA3 -0.236 3.757 3.960 0.055 0.000 0.233 360 G C 0.121 175.163 174.900 0.238 0.000 1.170 360 G CA 0.330 45.505 45.100 0.125 0.000 0.693 360 G HN 0.678 nan 8.290 nan 0.000 0.512 361 W N 0.644 122.022 121.300 0.129 0.000 2.882 361 W HA 0.753 5.446 4.660 0.055 0.000 0.345 361 W C -1.223 175.403 176.519 0.179 0.000 1.125 361 W CA -1.424 56.019 57.345 0.164 0.000 1.167 361 W CB 0.865 30.395 29.460 0.117 0.000 1.431 361 W HN 0.048 nan 8.180 nan 0.000 0.543 362 D N 1.335 121.998 120.400 0.438 0.000 2.316 362 D HA 0.328 5.001 4.640 0.055 0.000 0.245 362 D C 1.243 177.767 176.300 0.374 0.000 1.171 362 D CA 0.131 54.268 54.000 0.229 0.000 0.856 362 D CB 1.850 42.736 40.800 0.144 0.000 1.090 362 D HN 0.443 nan 8.370 nan 0.000 0.476 363 A N 4.264 127.173 122.820 0.148 0.000 1.948 363 A HA -0.143 4.210 4.320 0.055 0.000 0.220 363 A C 2.096 179.813 177.584 0.222 0.000 1.177 363 A CA 2.015 54.217 52.037 0.274 0.000 0.636 363 A CB -0.503 18.532 19.000 0.059 0.000 0.815 363 A HN 0.665 nan 8.150 nan 0.000 0.449 364 A N -0.689 122.190 122.820 0.099 0.000 1.902 364 A HA 0.004 4.357 4.320 0.055 0.000 0.217 364 A C 2.188 179.754 177.584 -0.030 0.000 1.181 364 A CA 1.834 53.890 52.037 0.031 0.000 0.623 364 A CB -0.798 18.203 19.000 0.001 0.000 0.818 364 A HN 0.443 nan 8.150 nan 0.000 0.443 365 V N -2.054 117.809 119.914 -0.084 0.000 2.591 365 V HA -0.125 4.027 4.120 0.055 0.000 0.249 365 V C 0.569 176.318 176.094 -0.574 0.000 1.053 365 V CA 0.988 63.075 62.300 -0.355 0.000 1.068 365 V CB -0.815 30.698 31.823 -0.516 0.000 0.689 365 V HN 0.618 nan 8.190 nan 0.000 0.462 366 Y N 0.737 120.950 120.300 -0.145 0.000 2.836 366 Y HA 0.350 4.933 4.550 0.056 0.000 0.359 366 Y C -1.403 174.447 175.900 -0.082 0.000 1.060 366 Y CA -2.439 55.433 58.100 -0.379 0.000 1.161 366 Y CB 0.408 38.240 38.460 -1.048 0.000 1.225 366 Y HN 0.136 nan 8.280 nan 0.000 0.621 367 P HA -0.210 nan 4.420 nan 0.000 0.216 367 P C 1.006 178.400 177.300 0.158 0.000 1.150 367 P CA 1.579 64.754 63.100 0.125 0.000 0.837 367 P CB 0.443 32.176 31.700 0.056 0.000 0.786 368 R N -1.307 119.272 120.500 0.131 0.000 2.096 368 R HA -0.113 4.260 4.340 0.055 0.000 0.235 368 R C 2.445 178.903 176.300 0.263 0.000 1.127 368 R CA 1.424 57.632 56.100 0.179 0.000 0.968 368 R CB -0.722 29.688 30.300 0.184 0.000 0.861 368 R HN 0.263 nan 8.270 nan 0.000 0.440 369 W N 1.564 122.786 121.300 -0.129 0.000 2.363 369 W HA -0.091 4.604 4.660 0.058 0.000 0.296 369 W C 2.219 178.680 176.519 -0.097 0.000 1.212 369 W CA 0.425 57.521 57.345 -0.414 0.000 1.260 369 W CB -0.718 27.991 29.460 -1.252 0.000 1.131 369 W HN 0.136 nan 8.180 nan 0.000 0.530 370 Q N 0.303 120.374 119.800 0.452 0.000 2.046 370 Q HA -0.164 4.209 4.340 0.055 0.000 0.200 370 Q C 1.968 178.133 176.000 0.275 0.000 0.975 370 Q CA 1.611 57.724 55.803 0.517 0.000 0.836 370 Q CB -0.556 28.437 28.738 0.425 0.000 0.896 370 Q HN 0.463 nan 8.270 nan 0.000 0.428 371 E N 0.937 121.256 120.200 0.199 0.000 2.049 371 E HA -0.203 4.180 4.350 0.055 0.000 0.198 371 E C 1.958 178.621 176.600 0.105 0.000 1.007 371 E CA 1.244 57.721 56.400 0.128 0.000 0.809 371 E CB -0.216 29.545 29.700 0.102 0.000 0.749 371 E HN 0.332 nan 8.360 nan 0.000 0.450 372 A N 1.354 124.229 122.820 0.092 0.000 1.972 372 A HA -0.115 4.238 4.320 0.055 0.000 0.219 372 A C 2.371 179.986 177.584 0.052 0.000 1.169 372 A CA 1.690 53.752 52.037 0.042 0.000 0.635 372 A CB -0.599 18.393 19.000 -0.012 0.000 0.810 372 A HN 0.301 nan 8.150 nan 0.000 0.446 373 A N -0.217 122.672 122.820 0.116 0.000 1.969 373 A HA 0.228 4.581 4.320 0.055 0.000 0.218 373 A C 2.457 180.111 177.584 0.117 0.000 1.169 373 A CA 1.763 53.888 52.037 0.147 0.000 0.635 373 A CB -0.904 18.276 19.000 0.301 0.000 0.810 373 A HN 1.007 nan 8.150 nan 0.000 0.445 374 A N -0.125 122.764 122.820 0.115 0.000 1.873 374 A HA -0.200 4.153 4.320 0.055 0.000 0.218 374 A C 1.488 179.110 177.584 0.062 0.000 1.193 374 A CA 1.748 53.837 52.037 0.087 0.000 0.629 374 A CB -0.506 18.543 19.000 0.081 0.000 0.826 374 A HN 0.394 nan 8.150 nan 0.000 0.447 375 D N -0.561 119.867 120.400 0.047 0.000 2.801 375 D HA 0.091 4.764 4.640 0.055 0.000 0.232 375 D C 1.366 177.674 176.300 0.012 0.000 1.128 375 D CA -0.140 53.877 54.000 0.027 0.000 1.003 375 D CB -0.302 40.506 40.800 0.014 0.000 1.110 375 D HN 0.415 nan 8.370 nan 0.000 0.477 376 R N 1.272 121.792 120.500 0.033 0.000 2.165 376 R HA -0.304 4.069 4.340 0.055 0.000 0.254 376 R C 1.701 177.971 176.300 -0.050 0.000 1.153 376 R CA 2.190 58.309 56.100 0.033 0.000 0.971 376 R CB -0.010 30.344 30.300 0.090 0.000 0.878 376 R HN 0.322 nan 8.270 nan 0.000 0.449 377 A N -0.032 122.740 122.820 -0.081 0.000 1.929 377 A HA 0.026 4.379 4.320 0.055 0.000 0.216 377 A C 2.324 179.782 177.584 -0.210 0.000 1.176 377 A CA 1.367 53.240 52.037 -0.273 0.000 0.628 377 A CB -0.643 18.275 19.000 -0.136 0.000 0.816 377 A HN 0.566 nan 8.150 nan 0.000 0.444 378 A N -0.134 122.624 122.820 -0.104 0.000 1.877 378 A HA -0.049 4.303 4.320 0.055 0.000 0.216 378 A C 2.135 179.668 177.584 -0.085 0.000 1.186 378 A CA 1.514 53.504 52.037 -0.079 0.000 0.620 378 A CB -0.656 18.319 19.000 -0.042 0.000 0.822 378 A HN 0.503 nan 8.150 nan 0.000 0.443 379 L N 0.238 121.416 121.223 -0.075 0.000 2.079 379 L HA -0.163 4.210 4.340 0.055 0.000 0.210 379 L C 2.549 179.363 176.870 -0.093 0.000 1.081 379 L CA 2.715 57.509 54.840 -0.076 0.000 0.752 379 L CB -0.934 41.091 42.059 -0.058 0.000 0.896 379 L HN 0.499 nan 8.230 nan 0.000 0.433 380 S N -0.382 115.244 115.700 -0.123 0.000 2.368 380 S HA -0.124 4.379 4.470 0.055 0.000 0.224 380 S C 2.114 176.648 174.600 -0.110 0.000 1.029 380 S CA 1.278 59.401 58.200 -0.128 0.000 0.988 380 S CB -0.157 62.904 63.200 -0.233 0.000 0.838 380 S HN 0.602 nan 8.310 nan 0.000 0.462 381 A N 0.958 123.703 122.820 -0.124 0.000 2.015 381 A HA 0.361 4.714 4.320 0.055 0.000 0.219 381 A C 2.388 179.936 177.584 -0.061 0.000 1.163 381 A CA 1.546 53.533 52.037 -0.083 0.000 0.646 381 A CB -1.113 17.838 19.000 -0.081 0.000 0.806 381 A HN 0.759 nan 8.150 nan 0.000 0.448 382 A N -0.279 122.501 122.820 -0.065 0.000 1.929 382 A HA -0.033 4.320 4.320 0.055 0.000 0.216 382 A C 2.394 179.943 177.584 -0.057 0.000 1.176 382 A CA 2.303 54.306 52.037 -0.057 0.000 0.628 382 A CB -0.955 18.009 19.000 -0.060 0.000 0.816 382 A HN 0.667 nan 8.150 nan 0.000 0.444 383 T N -4.518 109.997 114.554 -0.065 0.000 2.983 383 T HA 0.413 4.796 4.350 0.055 0.000 0.250 383 T C 1.193 175.866 174.700 -0.044 0.000 1.037 383 T CA 1.131 63.194 62.100 -0.062 0.000 1.142 383 T CB -0.109 68.715 68.868 -0.074 0.000 0.876 383 T HN 1.756 nan 8.240 nan 0.000 0.455 384 G N 0.444 109.219 108.800 -0.041 0.000 2.932 384 G HA2 0.211 4.204 3.960 0.055 0.000 0.180 384 G HA3 0.211 4.204 3.960 0.055 0.000 0.180 384 G C 0.346 175.237 174.900 -0.015 0.000 1.072 384 G CA -0.344 44.740 45.100 -0.026 0.000 0.997 384 G HN 0.849 nan 8.290 nan 0.000 0.541 385 G N -0.010 108.781 108.800 -0.015 0.000 3.591 385 G HA2 0.581 4.574 3.960 0.055 0.000 0.282 385 G HA3 0.581 4.574 3.960 0.055 0.000 0.282 385 G C 1.572 176.515 174.900 0.071 0.000 1.238 385 G CA 1.327 46.438 45.100 0.017 0.000 0.993 385 G HN 1.886 nan 8.290 nan 0.000 0.542 386 G N 0.815 109.652 108.800 0.062 0.000 2.698 386 G HA2 -0.122 3.871 3.960 0.055 0.000 0.346 386 G HA3 -0.122 3.871 3.960 0.055 0.000 0.346 386 G C 1.361 176.388 174.900 0.211 0.000 1.287 386 G CA 1.051 46.211 45.100 0.100 0.000 0.990 386 G HN 1.360 nan 8.290 nan 0.000 0.545 387 A N -1.196 121.720 122.820 0.161 0.000 2.465 387 A HA 0.619 4.972 4.320 0.055 0.000 0.255 387 A C 2.112 179.691 177.584 -0.007 0.000 1.274 387 A CA 1.234 53.329 52.037 0.097 0.000 0.920 387 A CB 0.270 19.305 19.000 0.058 0.000 1.033 387 A HN 1.122 nan 8.150 nan 0.000 0.516 388 V N 1.261 121.229 119.914 0.091 0.000 2.392 388 V HA -0.306 3.847 4.120 0.055 0.000 0.249 388 V C 2.617 178.730 176.094 0.032 0.000 1.059 388 V CA 2.198 64.523 62.300 0.042 0.000 1.051 388 V CB -1.167 30.686 31.823 0.051 0.000 0.658 388 V HN 0.933 nan 8.190 nan 0.000 0.455 389 H N 0.547 119.627 119.070 0.017 0.000 2.489 389 H HA -0.124 4.464 4.556 0.054 0.000 0.293 389 H C 1.798 177.144 175.328 0.031 0.000 1.066 389 H CA 1.575 57.636 56.048 0.022 0.000 1.305 389 H CB -0.409 29.366 29.762 0.020 0.000 1.386 389 H HN 0.525 nan 8.280 nan 0.000 0.551 390 E N 0.705 120.565 120.200 -0.567 0.000 2.409 390 E HA 0.007 4.390 4.350 0.055 0.000 0.198 390 E C 2.251 178.786 176.600 -0.107 0.000 1.024 390 E CA 0.613 56.812 56.400 -0.336 0.000 0.861 390 E CB 0.109 29.639 29.700 -0.284 0.000 0.788 390 E HN 0.640 nan 8.360 nan 0.000 0.521 391 A N 1.230 124.008 122.820 -0.071 0.000 1.872 391 A HA -0.000 4.352 4.320 0.055 0.000 0.214 391 A C 2.369 179.950 177.584 -0.004 0.000 1.187 391 A CA 1.271 53.294 52.037 -0.023 0.000 0.614 391 A CB -0.483 18.506 19.000 -0.019 0.000 0.826 391 A HN 0.288 nan 8.150 nan 0.000 0.442 392 A N -0.216 122.609 122.820 0.009 0.000 2.019 392 A HA 0.191 4.544 4.320 0.055 0.000 0.219 392 A C 2.370 179.969 177.584 0.026 0.000 1.164 392 A CA 1.925 53.976 52.037 0.025 0.000 0.644 392 A CB -0.742 18.286 19.000 0.046 0.000 0.805 392 A HN 0.956 nan 8.150 nan 0.000 0.449 393 A N -0.284 122.548 122.820 0.020 0.000 1.929 393 A HA 0.296 4.648 4.320 0.055 0.000 0.216 393 A C 2.458 180.055 177.584 0.021 0.000 1.176 393 A CA 1.609 53.661 52.037 0.024 0.000 0.628 393 A CB -0.860 18.152 19.000 0.019 0.000 0.816 393 A HN 0.947 nan 8.150 nan 0.000 0.444 394 A N -0.107 122.722 122.820 0.016 0.000 1.930 394 A HA 0.237 4.590 4.320 0.055 0.000 0.217 394 A C 2.204 179.801 177.584 0.022 0.000 1.175 394 A CA 1.713 53.766 52.037 0.026 0.000 0.627 394 A CB -0.753 18.266 19.000 0.033 0.000 0.815 394 A HN 1.076 nan 8.150 nan 0.000 0.443 395 A N -1.105 121.725 122.820 0.015 0.000 2.276 395 A HA 0.615 4.968 4.320 0.055 0.000 0.212 395 A C 1.448 179.041 177.584 0.015 0.000 1.230 395 A CA 0.946 52.990 52.037 0.012 0.000 0.844 395 A CB -0.757 18.247 19.000 0.007 0.000 0.860 395 A HN 0.761 nan 8.150 nan 0.000 0.486 396 A N -0.021 122.810 122.820 0.019 0.000 3.763 396 A HA 0.401 4.754 4.320 0.055 0.000 0.173 396 A C 1.672 179.267 177.584 0.019 0.000 1.783 396 A CA -0.187 51.862 52.037 0.021 0.000 1.617 396 A CB -0.250 18.767 19.000 0.027 0.000 1.579 396 A HN 0.178 nan 8.150 nan 0.000 0.614 397 R N 0.715 121.227 120.500 0.021 0.000 2.185 397 R HA -0.141 4.232 4.340 0.055 0.000 0.247 397 R C 1.196 177.507 176.300 0.018 0.000 1.159 397 R CA 1.579 57.690 56.100 0.019 0.000 0.988 397 R CB -1.004 29.308 30.300 0.020 0.000 0.871 397 R HN 0.645 nan 8.270 nan 0.000 0.458 398 D N 0.448 120.860 120.400 0.020 0.000 2.264 398 D HA -0.099 4.574 4.640 0.055 0.000 0.208 398 D C 1.346 177.657 176.300 0.018 0.000 0.966 398 D CA 0.640 54.652 54.000 0.021 0.000 0.864 398 D CB 0.227 41.043 40.800 0.027 0.000 0.933 398 D HN 0.259 nan 8.370 nan 0.000 0.499 399 E N 0.687 120.896 120.200 0.015 0.000 2.299 399 E HA -0.073 4.310 4.350 0.055 0.000 0.193 399 E C 1.718 178.324 176.600 0.009 0.000 0.998 399 E CA -0.049 56.357 56.400 0.011 0.000 0.851 399 E CB -0.269 29.436 29.700 0.009 0.000 0.795 399 E HN 0.258 nan 8.360 nan 0.000 0.492 400 N N 2.566 121.272 118.700 0.011 0.000 2.258 400 N HA -0.137 4.636 4.740 0.055 0.000 0.187 400 N C -0.478 175.037 175.510 0.009 0.000 1.012 400 N CA 1.086 54.142 53.050 0.010 0.000 0.870 400 N CB 0.161 38.654 38.487 0.011 0.000 0.977 400 N HN 0.084 nan 8.380 nan 0.000 0.434 401 D N -0.887 119.519 120.400 0.010 0.000 2.378 401 D HA 0.486 5.158 4.640 0.055 0.000 0.265 401 D C -0.093 176.214 176.300 0.011 0.000 1.229 401 D CA -0.528 53.478 54.000 0.010 0.000 0.914 401 D CB 0.465 41.272 40.800 0.011 0.000 1.140 401 D HN 0.231 nan 8.370 nan 0.000 0.516 402 G N 2.236 111.041 108.800 0.008 0.000 2.906 402 G HA2 0.038 4.031 3.960 0.055 0.000 0.686 402 G HA3 0.038 4.031 3.960 0.055 0.000 0.686 402 G C -3.195 171.708 174.900 0.005 0.000 1.170 402 G CA -0.928 44.176 45.100 0.007 0.000 0.775 402 G HN 0.398 nan 8.290 nan 0.000 0.630 403 P HA 0.668 nan 4.420 nan 0.000 0.317 403 P C -0.071 177.226 177.300 -0.005 0.000 1.307 403 P CA -0.736 62.363 63.100 -0.003 0.000 0.749 403 P CB 1.109 32.806 31.700 -0.005 0.000 1.377 404 I N 0.744 121.307 120.570 -0.012 0.000 2.390 404 I HA 0.318 4.521 4.170 0.055 0.000 0.283 404 I C 1.581 177.680 176.117 -0.030 0.000 1.016 404 I CA -0.443 60.844 61.300 -0.022 0.000 1.151 404 I CB 1.625 39.611 38.000 -0.024 0.000 1.293 404 I HN 0.234 nan 8.210 nan 0.000 0.458 405 R N 2.334 122.813 120.500 -0.035 0.000 2.206 405 R HA 0.196 4.569 4.340 0.055 0.000 0.198 405 R C -0.081 176.185 176.300 -0.056 0.000 0.986 405 R CA 0.619 56.696 56.100 -0.038 0.000 1.029 405 R CB 0.512 30.794 30.300 -0.030 0.000 0.966 405 R HN 0.476 nan 8.270 nan 0.000 0.487 406 T N 0.511 115.017 114.554 -0.080 0.000 2.893 406 T HA 0.444 4.827 4.350 0.055 0.000 0.293 406 T C -1.083 173.518 174.700 -0.165 0.000 1.027 406 T CA -0.510 61.520 62.100 -0.116 0.000 0.988 406 T CB 2.977 71.768 68.868 -0.129 0.000 1.043 406 T HN -0.270 nan 8.240 nan 0.000 0.461 407 V N 2.919 122.734 119.914 -0.165 0.000 2.525 407 V HA 0.471 4.624 4.120 0.055 0.000 0.299 407 V C -0.493 175.476 176.094 -0.208 0.000 1.034 407 V CA -0.781 61.407 62.300 -0.186 0.000 0.863 407 V CB 1.921 33.672 31.823 -0.121 0.000 0.999 407 V HN 0.750 nan 8.190 nan 0.000 0.423 408 V N 6.318 126.059 119.914 -0.289 0.000 2.370 408 V HA 0.421 4.574 4.120 0.055 0.000 0.279 408 V C -0.044 175.936 176.094 -0.189 0.000 1.029 408 V CA -0.445 61.712 62.300 -0.239 0.000 0.870 408 V CB 1.661 33.306 31.823 -0.296 0.000 0.984 408 V HN 0.640 nan 8.190 nan 0.000 0.451 409 L N 5.381 126.505 121.223 -0.165 0.000 2.259 409 L HA 0.431 4.804 4.340 0.055 0.000 0.288 409 L C 0.204 176.946 176.870 -0.213 0.000 1.051 409 L CA -0.089 54.646 54.840 -0.176 0.000 0.824 409 L CB 0.780 42.764 42.059 -0.126 0.000 1.206 409 L HN 0.642 nan 8.230 nan 0.000 0.429 410 N N 4.806 123.289 118.700 -0.361 0.000 2.425 410 N HA 0.275 5.047 4.740 0.055 0.000 0.268 410 N C 0.118 175.488 175.510 -0.234 0.000 0.991 410 N CA -0.360 52.462 53.050 -0.381 0.000 0.931 410 N CB 1.596 39.574 38.487 -0.848 0.000 1.130 410 N HN 0.577 nan 8.380 nan 0.000 0.493 411 L N 2.642 123.792 121.223 -0.121 0.000 2.808 411 L HA 0.296 4.669 4.340 0.055 0.000 0.246 411 L C 2.082 178.939 176.870 -0.023 0.000 1.153 411 L CA -0.179 54.622 54.840 -0.065 0.000 0.956 411 L CB -0.006 42.022 42.059 -0.053 0.000 1.270 411 L HN 0.476 nan 8.230 nan 0.000 0.528 412 A N 0.940 123.755 122.820 -0.008 0.000 1.927 412 A HA -0.201 4.151 4.320 0.055 0.000 0.220 412 A C 2.292 179.900 177.584 0.040 0.000 1.185 412 A CA 1.590 53.644 52.037 0.027 0.000 0.639 412 A CB -0.303 18.732 19.000 0.058 0.000 0.820 412 A HN 0.310 nan 8.150 nan 0.000 0.451 413 R N -0.660 119.874 120.500 0.055 0.000 2.310 413 R HA 0.135 4.508 4.340 0.055 0.000 0.202 413 R C -0.104 176.217 176.300 0.034 0.000 0.933 413 R CA 0.077 56.212 56.100 0.057 0.000 1.054 413 R CB -0.486 29.868 30.300 0.089 0.000 0.985 413 R HN 0.360 nan 8.270 nan 0.000 0.489 414 V N 2.557 122.482 119.914 0.017 0.000 2.488 414 V HA -0.004 4.149 4.120 0.055 0.000 0.277 414 V C 1.160 177.260 176.094 0.010 0.000 1.046 414 V CA -0.015 62.290 62.300 0.008 0.000 0.986 414 V CB 1.428 33.246 31.823 -0.007 0.000 0.989 414 V HN 0.119 nan 8.190 nan 0.000 0.475 415 D N 4.506 124.914 120.400 0.013 0.000 2.103 415 D HA -0.010 4.663 4.640 0.055 0.000 0.199 415 D C 0.861 177.167 176.300 0.011 0.000 0.978 415 D CA 1.191 55.199 54.000 0.014 0.000 0.829 415 D CB 0.388 41.198 40.800 0.016 0.000 0.981 415 D HN 0.745 nan 8.370 nan 0.000 0.464 416 R N -0.936 119.570 120.500 0.009 0.000 2.765 416 R HA 0.602 4.975 4.340 0.055 0.000 0.277 416 R C -1.672 174.632 176.300 0.007 0.000 1.028 416 R CA -0.706 55.398 56.100 0.008 0.000 0.860 416 R CB 1.146 31.453 30.300 0.012 0.000 1.270 416 R HN -0.021 nan 8.270 nan 0.000 0.484 417 I N 2.038 122.611 120.570 0.006 0.000 2.569 417 I HA 0.301 4.504 4.170 0.055 0.000 0.290 417 I C -1.009 175.114 176.117 0.010 0.000 1.088 417 I CA -0.798 60.505 61.300 0.006 0.000 1.047 417 I CB 1.988 39.986 38.000 -0.003 0.000 1.237 417 I HN 0.904 nan 8.210 nan 0.000 0.421 418 D N 5.258 125.668 120.400 0.017 0.000 2.414 418 D HA 0.044 4.717 4.640 0.055 0.000 0.251 418 D C 0.381 176.693 176.300 0.019 0.000 1.252 418 D CA -0.079 53.933 54.000 0.020 0.000 0.999 418 D CB 0.874 41.692 40.800 0.029 0.000 1.093 418 D HN 0.486 nan 8.370 nan 0.000 0.515 419 D N -0.367 120.044 120.400 0.018 0.000 2.104 419 D HA -0.130 4.543 4.640 0.055 0.000 0.194 419 D C 2.141 178.456 176.300 0.025 0.000 0.994 419 D CA 1.145 55.155 54.000 0.016 0.000 0.830 419 D CB 0.020 40.827 40.800 0.011 0.000 0.959 419 D HN 0.197 nan 8.370 nan 0.000 0.452 420 V N 1.334 121.271 119.914 0.040 0.000 2.282 420 V HA -0.253 3.900 4.120 0.055 0.000 0.249 420 V C 2.598 178.730 176.094 0.063 0.000 1.057 420 V CA 2.212 64.553 62.300 0.068 0.000 1.032 420 V CB -1.035 30.852 31.823 0.108 0.000 0.645 420 V HN 0.259 nan 8.190 nan 0.000 0.447 421 G N -0.822 108.006 108.800 0.047 0.000 2.408 421 G HA2 -0.275 3.718 3.960 0.055 0.000 0.217 421 G HA3 -0.275 3.718 3.960 0.055 0.000 0.217 421 G C 1.713 176.614 174.900 0.001 0.000 1.150 421 G CA 0.838 45.947 45.100 0.016 0.000 0.776 421 G HN 0.454 nan 8.290 nan 0.000 0.542 422 R N 0.331 120.835 120.500 0.005 0.000 2.081 422 R HA 0.003 4.375 4.340 0.055 0.000 0.235 422 R C 2.708 179.007 176.300 -0.002 0.000 1.131 422 R CA 1.101 57.200 56.100 -0.002 0.000 0.960 422 R CB -0.188 30.112 30.300 0.000 0.000 0.856 422 R HN 0.287 nan 8.270 nan 0.000 0.436 423 R N 0.071 120.575 120.500 0.008 0.000 2.073 423 R HA -0.030 4.343 4.340 0.055 0.000 0.229 423 R C 2.412 178.716 176.300 0.007 0.000 1.120 423 R CA 1.218 57.323 56.100 0.009 0.000 0.967 423 R CB -0.273 30.037 30.300 0.017 0.000 0.862 423 R HN 0.240 nan 8.270 nan 0.000 0.436 424 L N 0.412 121.641 121.223 0.010 0.000 2.027 424 L HA -0.157 4.216 4.340 0.055 0.000 0.206 424 L C 2.419 179.276 176.870 -0.022 0.000 1.074 424 L CA 1.323 56.163 54.840 -0.001 0.000 0.745 424 L CB -0.378 41.675 42.059 -0.010 0.000 0.898 424 L HN 0.166 nan 8.230 nan 0.000 0.433 425 I N -0.111 120.441 120.570 -0.029 0.000 2.226 425 I HA -0.277 3.926 4.170 0.055 0.000 0.245 425 I C 2.802 178.900 176.117 -0.032 0.000 1.100 425 I CA 1.098 62.375 61.300 -0.038 0.000 1.374 425 I CB -0.393 37.582 38.000 -0.042 0.000 1.057 425 I HN 0.209 nan 8.210 nan 0.000 0.413 426 A N 0.441 123.247 122.820 -0.024 0.000 1.908 426 A HA -0.284 4.069 4.320 0.055 0.000 0.218 426 A C 2.200 179.772 177.584 -0.020 0.000 1.181 426 A CA 2.151 54.175 52.037 -0.022 0.000 0.627 426 A CB -0.562 18.429 19.000 -0.015 0.000 0.818 426 A HN 0.422 nan 8.150 nan 0.000 0.445 427 E N 0.019 120.210 120.200 -0.016 0.000 2.110 427 E HA -0.046 4.337 4.350 0.055 0.000 0.193 427 E C 1.978 178.567 176.600 -0.019 0.000 0.988 427 E CA 1.547 57.939 56.400 -0.013 0.000 0.804 427 E CB -0.811 28.886 29.700 -0.006 0.000 0.745 427 E HN 0.405 nan 8.360 nan 0.000 0.458 428 G N 0.113 108.898 108.800 -0.025 0.000 2.446 428 G HA2 -0.251 3.742 3.960 0.055 0.000 0.217 428 G HA3 -0.251 3.742 3.960 0.055 0.000 0.217 428 G C 1.727 176.608 174.900 -0.033 0.000 1.168 428 G CA 1.179 46.260 45.100 -0.031 0.000 0.771 428 G HN 0.262 nan 8.290 nan 0.000 0.551 429 V N 0.899 120.791 119.914 -0.036 0.000 2.295 429 V HA -0.175 3.978 4.120 0.055 0.000 0.246 429 V C 2.809 178.884 176.094 -0.032 0.000 1.049 429 V CA 2.091 64.368 62.300 -0.039 0.000 1.024 429 V CB -0.524 31.275 31.823 -0.040 0.000 0.648 429 V HN 0.394 nan 8.190 nan 0.000 0.447 430 R N 0.261 120.746 120.500 -0.026 0.000 2.103 430 R HA -0.204 4.168 4.340 0.055 0.000 0.242 430 R C 2.439 178.727 176.300 -0.020 0.000 1.142 430 R CA 1.931 58.019 56.100 -0.021 0.000 0.960 430 R CB -0.204 30.087 30.300 -0.017 0.000 0.858 430 R HN 0.462 nan 8.270 nan 0.000 0.439 431 R N -0.037 120.451 120.500 -0.020 0.000 2.153 431 R HA 0.011 4.384 4.340 0.055 0.000 0.218 431 R C 2.391 178.677 176.300 -0.022 0.000 1.072 431 R CA 0.599 56.688 56.100 -0.019 0.000 0.990 431 R CB -0.104 30.187 30.300 -0.016 0.000 0.889 431 R HN 0.271 nan 8.270 nan 0.000 0.452 432 L N 0.870 122.076 121.223 -0.028 0.000 2.005 432 L HA -0.207 4.166 4.340 0.055 0.000 0.207 432 L C 2.429 179.281 176.870 -0.030 0.000 1.072 432 L CA 1.507 56.328 54.840 -0.032 0.000 0.744 432 L CB -0.329 41.706 42.059 -0.040 0.000 0.895 432 L HN 0.228 nan 8.230 nan 0.000 0.433 433 Q N -0.351 119.430 119.800 -0.031 0.000 2.133 433 Q HA -0.270 4.102 4.340 0.055 0.000 0.208 433 Q C 2.155 178.141 176.000 -0.023 0.000 0.991 433 Q CA 1.785 57.570 55.803 -0.029 0.000 0.867 433 Q CB -0.418 28.304 28.738 -0.027 0.000 0.911 433 Q HN 0.580 nan 8.270 nan 0.000 0.417 434 A N 1.116 123.924 122.820 -0.020 0.000 2.186 434 A HA -0.177 4.175 4.320 0.055 0.000 0.219 434 A C 1.198 178.772 177.584 -0.016 0.000 1.159 434 A CA 1.314 53.341 52.037 -0.017 0.000 0.680 434 A CB -0.115 18.877 19.000 -0.014 0.000 0.787 434 A HN 0.219 nan 8.150 nan 0.000 0.467 435 D N -1.152 119.237 120.400 -0.019 0.000 2.340 435 D HA 0.256 4.929 4.640 0.055 0.000 0.217 435 D C 1.283 177.572 176.300 -0.019 0.000 1.081 435 D CA 0.936 54.925 54.000 -0.018 0.000 0.842 435 D CB 0.106 40.895 40.800 -0.020 0.000 0.934 435 D HN 0.543 nan 8.370 nan 0.000 0.511 436 G N 0.694 109.482 108.800 -0.020 0.000 2.143 436 G HA2 -0.270 3.723 3.960 0.055 0.000 0.248 436 G HA3 -0.270 3.723 3.960 0.055 0.000 0.248 436 G C 0.344 175.230 174.900 -0.025 0.000 0.991 436 G CA 0.208 45.296 45.100 -0.020 0.000 0.689 436 G HN 0.263 nan 8.290 nan 0.000 0.522 437 V N 0.784 120.680 119.914 -0.030 0.000 2.481 437 V HA 0.522 4.674 4.120 0.055 0.000 0.286 437 V C 1.044 177.112 176.094 -0.043 0.000 1.042 437 V CA -0.864 61.414 62.300 -0.038 0.000 0.928 437 V CB 1.667 33.465 31.823 -0.042 0.000 0.986 437 V HN 0.470 nan 8.190 nan 0.000 0.462 438 R N 3.075 123.545 120.500 -0.050 0.000 2.390 438 R HA 0.577 4.949 4.340 0.055 0.000 0.291 438 R C -1.451 174.808 176.300 -0.069 0.000 1.070 438 R CA -0.215 55.853 56.100 -0.053 0.000 1.014 438 R CB 1.162 31.430 30.300 -0.053 0.000 1.007 438 R HN 0.549 nan 8.270 nan 0.000 0.466 439 V N 5.094 124.969 119.914 -0.064 0.000 2.482 439 V HA 0.224 4.377 4.120 0.055 0.000 0.295 439 V C -0.883 175.168 176.094 -0.072 0.000 1.026 439 V CA -0.769 61.486 62.300 -0.076 0.000 0.856 439 V CB 1.659 33.444 31.823 -0.065 0.000 1.001 439 V HN 0.876 nan 8.190 nan 0.000 0.424 440 E N 4.287 124.434 120.200 -0.088 0.000 2.176 440 E HA 0.662 5.045 4.350 0.055 0.000 0.267 440 E C -1.315 175.237 176.600 -0.081 0.000 0.893 440 E CA -0.890 55.466 56.400 -0.074 0.000 0.761 440 E CB 2.485 32.144 29.700 -0.067 0.000 1.133 440 E HN 0.300 nan 8.360 nan 0.000 0.409 441 V N 3.617 123.492 119.914 -0.065 0.000 2.304 441 V HA 0.076 4.229 4.120 0.055 0.000 0.262 441 V C -0.084 175.975 176.094 -0.058 0.000 1.061 441 V CA -0.560 61.698 62.300 -0.069 0.000 0.872 441 V CB 0.239 32.028 31.823 -0.058 0.000 1.077 441 V HN 0.673 nan 8.190 nan 0.000 0.480 442 E N 3.923 124.082 120.200 -0.069 0.000 2.129 442 E HA 0.197 4.580 4.350 0.055 0.000 0.283 442 E C -0.488 176.082 176.600 -0.050 0.000 1.080 442 E CA -0.124 56.248 56.400 -0.048 0.000 0.867 442 E CB 0.860 30.535 29.700 -0.042 0.000 1.056 442 E HN 0.522 nan 8.360 nan 0.000 0.404 443 D N 5.435 125.816 120.400 -0.031 0.000 2.400 443 D HA 0.104 4.777 4.640 0.055 0.000 0.272 443 D C -1.488 174.805 176.300 -0.012 0.000 1.220 443 D CA -2.124 51.861 54.000 -0.025 0.000 0.897 443 D CB 0.987 41.770 40.800 -0.027 0.000 1.134 443 D HN 0.183 nan 8.370 nan 0.000 0.507 444 P HA -0.187 nan 4.420 nan 0.000 0.209 444 P C -0.134 177.167 177.300 0.002 0.000 1.167 444 P CA 1.187 64.289 63.100 0.003 0.000 0.941 444 P CB 0.247 31.953 31.700 0.011 0.000 0.787 445 E N 0.805 121.007 120.200 0.002 0.000 2.028 445 E HA 0.162 4.545 4.350 0.055 0.000 0.275 445 E C -0.309 176.290 176.600 -0.001 0.000 1.171 445 E CA -0.404 55.997 56.400 0.002 0.000 1.186 445 E CB -0.423 29.279 29.700 0.005 0.000 1.256 445 E HN 0.188 nan 8.360 nan 0.000 0.474 446 R N 1.911 122.409 120.500 -0.003 0.000 4.508 446 R HA -0.200 4.173 4.340 0.055 0.000 0.117 446 R C 0.551 176.847 176.300 -0.005 0.000 0.253 446 R CA 0.344 56.440 56.100 -0.006 0.000 0.827 446 R CB -0.636 29.661 30.300 -0.005 0.000 1.086 446 R HN 0.602 nan 8.270 nan 0.000 0.271 447 I N 1.400 121.965 120.570 -0.008 0.000 3.939 447 I HA -0.036 4.167 4.170 0.055 0.000 0.313 447 I C 1.214 177.326 176.117 -0.009 0.000 1.274 447 I CA -0.241 61.055 61.300 -0.007 0.000 1.301 447 I CB 0.243 38.239 38.000 -0.007 0.000 1.105 447 I HN 0.392 nan 8.210 nan 0.000 0.427 448 L N 0.000 121.215 121.223 -0.014 0.000 2.949 448 L HA 0.000 4.373 4.340 0.055 0.000 0.249 448 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 448 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 448 L HN 0.000 nan 8.230 nan 0.000 0.502