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 3iha_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 RTXXXXXXXG WDAAVYPRWQ EAAADRAALS AATGGGAVHE AAAAAAXXXX DATA SEQUENCE XXPIRTVVLN 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 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 R N 0.519 121.038 120.500 0.031 0.000 2.368 2 R HA 0.500 4.874 4.340 0.057 0.000 0.302 2 R C -0.763 175.590 176.300 0.088 0.000 1.002 2 R CA -0.682 55.459 56.100 0.069 0.000 0.929 2 R CB 0.925 31.266 30.300 0.068 0.000 1.073 2 R HN 0.704 nan 8.270 nan 0.000 0.464 3 H N 4.643 123.755 119.070 0.070 0.000 2.964 3 H HA 0.044 4.634 4.556 0.057 0.000 0.328 3 H C -1.455 173.924 175.328 0.085 0.000 1.030 3 H CA -1.518 54.583 56.048 0.088 0.000 1.445 3 H CB 1.562 31.416 29.762 0.153 0.000 1.449 3 H HN 0.558 nan 8.280 nan 0.000 0.581 4 P HA -0.122 nan 4.420 nan 0.000 0.223 4 P C 1.622 179.077 177.300 0.258 0.000 1.151 4 P CA 0.452 63.676 63.100 0.207 0.000 0.787 4 P CB 0.564 32.334 31.700 0.117 0.000 0.788 5 I N 0.963 121.697 120.570 0.275 0.000 2.142 5 I HA -0.111 4.093 4.170 0.057 0.000 0.240 5 I C -0.447 175.771 176.117 0.168 0.000 1.078 5 I CA 1.400 62.757 61.300 0.095 0.000 1.343 5 I CB -2.847 34.856 38.000 -0.495 0.000 1.046 5 I HN 0.026 nan 8.210 nan 0.000 0.405 6 P HA -0.121 nan 4.420 nan 0.000 0.218 6 P C 1.223 178.591 177.300 0.113 0.000 1.148 6 P CA 1.376 64.566 63.100 0.150 0.000 0.822 6 P CB 0.006 31.804 31.700 0.164 0.000 0.784 7 D N -1.764 118.719 120.400 0.139 0.000 2.117 7 D HA -0.186 4.488 4.640 0.057 0.000 0.198 7 D C 1.855 178.217 176.300 0.104 0.000 0.982 7 D CA 1.160 55.223 54.000 0.105 0.000 0.828 7 D CB -0.665 40.206 40.800 0.118 0.000 0.967 7 D HN 0.217 nan 8.370 nan 0.000 0.464 8 Y N 1.940 122.282 120.300 0.071 0.000 2.224 8 Y HA -0.128 4.456 4.550 0.057 0.000 0.289 8 Y C 2.206 178.124 175.900 0.030 0.000 1.146 8 Y CA 1.059 59.194 58.100 0.059 0.000 1.182 8 Y CB -0.476 38.068 38.460 0.140 0.000 0.983 8 Y HN -0.118 nan 8.280 nan 0.000 0.524 9 L N -0.242 120.909 121.223 -0.119 0.000 2.046 9 L HA -0.223 4.151 4.340 0.057 0.000 0.208 9 L C 2.787 179.513 176.870 -0.240 0.000 1.077 9 L CA 1.262 55.978 54.840 -0.206 0.000 0.747 9 L CB -1.093 40.954 42.059 -0.020 0.000 0.896 9 L HN 0.355 nan 8.230 nan 0.000 0.432 10 A N -0.715 122.021 122.820 -0.141 0.000 1.898 10 A HA -0.176 4.178 4.320 0.057 0.000 0.216 10 A C 2.515 180.004 177.584 -0.157 0.000 1.181 10 A CA 1.962 53.923 52.037 -0.128 0.000 0.620 10 A CB -0.538 18.428 19.000 -0.057 0.000 0.819 10 A HN 0.356 nan 8.150 nan 0.000 0.442 11 S N -0.580 115.016 115.700 -0.172 0.000 2.368 11 S HA -0.134 4.370 4.470 0.057 0.000 0.225 11 S C 1.849 176.325 174.600 -0.207 0.000 1.030 11 S CA 1.446 59.554 58.200 -0.154 0.000 0.999 11 S CB -0.386 62.747 63.200 -0.111 0.000 0.844 11 S HN 0.453 nan 8.310 nan 0.000 0.459 12 L N 1.690 122.691 121.223 -0.370 0.000 2.046 12 L HA -0.024 4.351 4.340 0.057 0.000 0.208 12 L C 2.181 178.943 176.870 -0.180 0.000 1.077 12 L CA 1.458 56.107 54.840 -0.319 0.000 0.747 12 L CB -0.690 41.068 42.059 -0.502 0.000 0.896 12 L HN 0.119 nan 8.230 nan 0.000 0.432 13 V N -0.971 118.787 119.914 -0.260 0.000 2.343 13 V HA -0.303 3.851 4.120 0.057 0.000 0.247 13 V C 2.427 178.470 176.094 -0.085 0.000 1.051 13 V CA 2.236 64.348 62.300 -0.313 0.000 1.036 13 V CB -0.912 30.658 31.823 -0.422 0.000 0.654 13 V HN 0.524 nan 8.190 nan 0.000 0.451 14 T N -0.875 113.631 114.554 -0.080 0.000 2.777 14 T HA -0.188 4.196 4.350 0.057 0.000 0.266 14 T C 1.866 176.566 174.700 -0.000 0.000 1.040 14 T CA 1.638 63.722 62.100 -0.027 0.000 1.141 14 T CB -0.112 68.734 68.868 -0.036 0.000 0.868 14 T HN 0.607 nan 8.240 nan 0.000 0.444 15 E N 0.716 120.907 120.200 -0.016 0.000 2.028 15 E HA -0.064 4.321 4.350 0.057 0.000 0.191 15 E C 1.993 178.611 176.600 0.029 0.000 0.988 15 E CA 0.881 57.280 56.400 -0.001 0.000 0.799 15 E CB -0.123 29.565 29.700 -0.019 0.000 0.755 15 E HN 0.411 nan 8.360 nan 0.000 0.447 16 L N -0.265 120.999 121.223 0.068 0.000 2.395 16 L HA 0.068 4.442 4.340 0.057 0.000 0.218 16 L C 2.300 179.248 176.870 0.131 0.000 1.130 16 L CA 0.588 55.491 54.840 0.105 0.000 0.826 16 L CB -0.122 42.041 42.059 0.172 0.000 0.941 16 L HN 0.223 nan 8.230 nan 0.000 0.451 17 G N -0.388 108.523 108.800 0.185 0.000 2.744 17 G HA2 -0.004 3.990 3.960 0.057 0.000 0.211 17 G HA3 -0.004 3.990 3.960 0.057 0.000 0.211 17 G C 1.681 176.618 174.900 0.061 0.000 1.143 17 G CA 0.556 45.760 45.100 0.173 0.000 0.788 17 G HN 0.392 nan 8.290 nan 0.000 0.534 18 A N -0.232 122.610 122.820 0.037 0.000 2.131 18 A HA 0.320 4.674 4.320 0.057 0.000 0.220 18 A C 1.300 178.883 177.584 -0.002 0.000 1.158 18 A CA 1.572 53.617 52.037 0.013 0.000 0.665 18 A CB -0.382 18.623 19.000 0.008 0.000 0.795 18 A HN 0.882 nan 8.150 nan 0.000 0.460 19 V N -5.154 114.752 119.914 -0.013 0.000 3.105 19 V HA 0.800 4.955 4.120 0.057 0.000 0.311 19 V C -0.526 175.527 176.094 -0.069 0.000 1.287 19 V CA -0.809 61.469 62.300 -0.036 0.000 1.066 19 V CB 1.862 33.662 31.823 -0.038 0.000 1.105 19 V HN 0.088 nan 8.190 nan 0.000 0.462 20 N N 1.235 119.886 118.700 -0.081 0.000 2.658 20 N HA 0.348 5.123 4.740 0.057 0.000 0.238 20 N C -2.682 172.765 175.510 -0.104 0.000 1.495 20 N CA -0.570 52.410 53.050 -0.117 0.000 0.883 20 N CB 0.653 39.075 38.487 -0.109 0.000 1.463 20 N HN 0.818 nan 8.380 nan 0.000 0.531 21 P HA 0.423 nan 4.420 nan 0.000 0.271 21 P C 0.823 178.072 177.300 -0.084 0.000 1.244 21 P CA 0.646 63.702 63.100 -0.074 0.000 0.793 21 P CB 0.539 32.203 31.700 -0.061 0.000 0.984 22 G N 0.430 109.191 108.800 -0.065 0.000 2.542 22 G HA2 -0.060 3.934 3.960 0.057 0.000 0.235 22 G HA3 -0.060 3.934 3.960 0.057 0.000 0.235 22 G C -0.798 174.061 174.900 -0.069 0.000 1.286 22 G CA 0.330 45.391 45.100 -0.065 0.000 0.904 22 G HN 1.018 nan 8.290 nan 0.000 0.577 23 E N -2.330 117.824 120.200 -0.076 0.000 2.422 23 E HA 0.579 4.963 4.350 0.057 0.000 0.280 23 E C -0.061 176.483 176.600 -0.092 0.000 1.091 23 E CA -0.339 56.014 56.400 -0.078 0.000 0.849 23 E CB 0.509 30.173 29.700 -0.059 0.000 1.353 23 E HN 1.351 nan 8.360 nan 0.000 0.449 24 T N -1.060 113.439 114.554 -0.093 0.000 2.813 24 T HA 0.503 4.887 4.350 0.057 0.000 0.297 24 T C 0.753 175.374 174.700 -0.131 0.000 1.036 24 T CA -0.281 61.755 62.100 -0.105 0.000 1.044 24 T CB 0.887 69.704 68.868 -0.085 0.000 0.993 24 T HN 0.771 nan 8.240 nan 0.000 0.535 25 A N 2.180 124.892 122.820 -0.181 0.000 2.526 25 A HA 0.139 4.493 4.320 0.057 0.000 0.267 25 A C 1.395 178.809 177.584 -0.284 0.000 1.095 25 A CA -0.434 51.409 52.037 -0.324 0.000 0.775 25 A CB -0.200 18.524 19.000 -0.459 0.000 1.036 25 A HN 0.802 nan 8.150 nan 0.000 0.510 26 Q N 1.708 121.379 119.800 -0.216 0.000 2.425 26 Q HA -0.043 4.331 4.340 0.057 0.000 0.204 26 Q C 0.267 176.259 176.000 -0.013 0.000 0.933 26 Q CA 0.783 56.533 55.803 -0.090 0.000 0.939 26 Q CB -0.048 28.674 28.738 -0.028 0.000 1.044 26 Q HN 1.083 nan 8.270 nan 0.000 0.513 27 Y N -1.168 119.129 120.300 -0.005 0.000 2.596 27 Y HA 0.564 5.148 4.550 0.056 0.000 0.316 27 Y C -0.103 175.795 175.900 -0.004 0.000 1.156 27 Y CA -0.978 57.119 58.100 -0.005 0.000 1.300 27 Y CB -0.202 38.255 38.460 -0.006 0.000 1.130 27 Y HN -0.187 nan 8.280 nan 0.000 0.518 28 I N 2.142 122.760 120.570 0.079 0.000 2.702 28 I HA 0.187 4.391 4.170 0.057 0.000 0.287 28 I C -1.900 174.224 176.117 0.011 0.000 1.342 28 I CA -1.917 59.423 61.300 0.067 0.000 1.063 28 I CB 2.728 40.759 38.000 0.053 0.000 1.331 28 I HN -0.273 nan 8.210 nan 0.000 0.427 29 P HA -0.172 nan 4.420 nan 0.000 0.215 29 P C 1.577 178.883 177.300 0.010 0.000 1.153 29 P CA 1.240 64.349 63.100 0.014 0.000 0.853 29 P CB 0.754 32.467 31.700 0.021 0.000 0.788 30 V N -0.434 119.490 119.914 0.016 0.000 2.594 30 V HA -0.140 4.014 4.120 0.057 0.000 0.253 30 V C 2.351 178.453 176.094 0.014 0.000 1.069 30 V CA 1.405 63.718 62.300 0.021 0.000 1.082 30 V CB -0.917 30.925 31.823 0.031 0.000 0.680 30 V HN -0.009 nan 8.190 nan 0.000 0.469 31 L N -0.752 120.466 121.223 -0.007 0.000 2.513 31 L HA 0.241 4.615 4.340 0.057 0.000 0.222 31 L C 2.484 179.329 176.870 -0.043 0.000 1.096 31 L CA 0.785 55.610 54.840 -0.025 0.000 0.857 31 L CB -0.413 41.605 42.059 -0.067 0.000 1.026 31 L HN 0.367 nan 8.230 nan 0.000 0.469 32 A N -0.143 122.653 122.820 -0.040 0.000 1.898 32 A HA -0.081 4.273 4.320 0.057 0.000 0.214 32 A C 1.798 179.369 177.584 -0.022 0.000 1.183 32 A CA 0.921 52.934 52.037 -0.040 0.000 0.622 32 A CB -0.086 18.897 19.000 -0.029 0.000 0.824 32 A HN 0.245 nan 8.150 nan 0.000 0.444 33 E N 0.627 120.823 120.200 -0.007 0.000 2.416 33 E HA 0.260 4.644 4.350 0.057 0.000 0.189 33 E C 0.426 177.031 176.600 0.009 0.000 1.091 33 E CA 0.414 56.815 56.400 0.001 0.000 0.889 33 E CB -0.559 29.146 29.700 0.009 0.000 1.015 33 E HN 0.515 nan 8.360 nan 0.000 0.479 34 A N 1.546 124.371 122.820 0.008 0.000 2.354 34 A HA 0.119 4.473 4.320 0.057 0.000 0.269 34 A C -0.028 177.563 177.584 0.011 0.000 1.109 34 A CA -0.559 51.493 52.037 0.026 0.000 0.800 34 A CB 0.388 19.413 19.000 0.042 0.000 1.045 34 A HN -0.016 nan 8.150 nan 0.000 0.489 35 D N 2.231 122.647 120.400 0.027 0.000 2.401 35 D HA 0.187 4.861 4.640 0.057 0.000 0.254 35 D C -1.376 174.910 176.300 -0.024 0.000 1.192 35 D CA -1.146 52.860 54.000 0.010 0.000 0.885 35 D CB 0.879 41.698 40.800 0.031 0.000 1.147 35 D HN 0.230 nan 8.370 nan 0.000 0.478 36 P HA 0.049 nan 4.420 nan 0.000 0.255 36 P C -0.016 177.218 177.300 -0.110 0.000 1.248 36 P CA 0.103 63.142 63.100 -0.103 0.000 0.807 36 P CB 0.423 32.069 31.700 -0.090 0.000 1.150 37 D N 0.640 121.003 120.400 -0.061 0.000 2.881 37 D HA 0.130 4.804 4.640 0.057 0.000 0.240 37 D C 0.059 176.350 176.300 -0.015 0.000 1.249 37 D CA -0.048 53.930 54.000 -0.037 0.000 0.839 37 D CB -0.212 40.582 40.800 -0.011 0.000 1.042 37 D HN 0.086 nan 8.370 nan 0.000 0.475 38 R N 0.087 120.549 120.500 -0.063 0.000 2.854 38 R HA 0.631 5.005 4.340 0.057 0.000 0.271 38 R C -1.235 175.036 176.300 -0.049 0.000 0.994 38 R CA -0.934 55.152 56.100 -0.023 0.000 0.945 38 R CB 2.087 32.397 30.300 0.016 0.000 1.194 38 R HN -0.019 nan 8.270 nan 0.000 0.476 39 F N 0.410 120.264 119.950 -0.161 0.000 3.362 39 F HA 0.376 4.936 4.527 0.055 0.000 0.360 39 F C -1.336 174.462 175.800 -0.003 0.000 1.163 39 F CA -0.685 57.216 58.000 -0.166 0.000 1.359 39 F CB 0.655 39.568 39.000 -0.144 0.000 1.735 39 F HN 0.610 nan 8.300 nan 0.000 0.763 40 G N 3.954 112.880 108.800 0.211 0.000 2.932 40 G HA2 0.853 4.847 3.960 0.057 0.000 0.283 40 G HA3 0.853 4.847 3.960 0.057 0.000 0.283 40 G C -1.654 173.266 174.900 0.034 0.000 1.336 40 G CA -1.002 44.132 45.100 0.057 0.000 1.056 40 G HN 0.995 nan 8.290 nan 0.000 0.522 41 I N -1.261 119.325 120.570 0.025 0.000 2.739 41 I HA 0.581 4.786 4.170 0.057 0.000 0.288 41 I C -1.305 174.856 176.117 0.074 0.000 1.582 41 I CA -0.709 60.630 61.300 0.064 0.000 1.035 41 I CB 1.603 39.594 38.000 -0.016 0.000 1.432 41 I HN 0.963 nan 8.210 nan 0.000 0.444 42 A N 7.474 130.362 122.820 0.113 0.000 2.469 42 A HA 0.926 5.280 4.320 0.057 0.000 0.299 42 A C -1.968 175.690 177.584 0.125 0.000 1.098 42 A CA -0.625 51.476 52.037 0.107 0.000 0.737 42 A CB 2.084 21.140 19.000 0.093 0.000 1.312 42 A HN 0.643 nan 8.150 nan 0.000 0.414 43 L N 1.133 122.437 121.223 0.137 0.000 2.439 43 L HA 0.656 5.031 4.340 0.057 0.000 0.270 43 L C -0.073 176.880 176.870 0.138 0.000 0.972 43 L CA -0.565 54.362 54.840 0.146 0.000 0.836 43 L CB 1.881 44.037 42.059 0.163 0.000 1.255 43 L HN 0.888 nan 8.230 nan 0.000 0.404 44 A N 1.879 124.751 122.820 0.087 0.000 2.318 44 A HA 0.773 5.127 4.320 0.057 0.000 0.324 44 A C 0.074 177.686 177.584 0.047 0.000 1.170 44 A CA -0.448 51.616 52.037 0.044 0.000 0.810 44 A CB 1.332 20.340 19.000 0.014 0.000 1.198 44 A HN 0.659 nan 8.150 nan 0.000 0.484 45 T N 0.114 114.691 114.554 0.038 0.000 2.927 45 T HA 0.558 4.942 4.350 0.057 0.000 0.281 45 T C -2.089 172.620 174.700 0.014 0.000 0.998 45 T CA -1.705 60.416 62.100 0.035 0.000 1.019 45 T CB 1.202 70.103 68.868 0.056 0.000 1.061 45 T HN 0.236 nan 8.240 nan 0.000 0.518 46 P HA -0.073 nan 4.420 nan 0.000 0.217 46 P C 1.812 179.121 177.300 0.015 0.000 1.150 46 P CA 1.381 64.487 63.100 0.010 0.000 0.832 46 P CB -0.273 31.435 31.700 0.014 0.000 0.787 47 T N -4.708 109.857 114.554 0.020 0.000 2.867 47 T HA 0.075 4.459 4.350 0.057 0.000 0.268 47 T C 1.593 176.305 174.700 0.020 0.000 1.057 47 T CA 1.371 63.484 62.100 0.023 0.000 1.136 47 T CB -0.912 67.972 68.868 0.027 0.000 0.874 47 T HN 0.248 nan 8.240 nan 0.000 0.466 48 G N 0.786 109.593 108.800 0.011 0.000 2.276 48 G HA2 -0.064 3.930 3.960 0.057 0.000 0.177 48 G HA3 -0.064 3.930 3.960 0.057 0.000 0.177 48 G C -0.049 174.834 174.900 -0.028 0.000 1.017 48 G CA -0.759 44.346 45.100 0.008 0.000 0.750 48 G HN 0.515 nan 8.290 nan 0.000 0.506 49 R N -0.161 120.305 120.500 -0.056 0.000 2.404 49 R HA 0.701 5.075 4.340 0.057 0.000 0.291 49 R C -0.978 175.173 176.300 -0.248 0.000 1.025 49 R CA -0.648 55.351 56.100 -0.169 0.000 0.991 49 R CB 2.057 32.250 30.300 -0.178 0.000 1.053 49 R HN 0.255 nan 8.270 nan 0.000 0.479 50 L N 3.380 124.392 121.223 -0.353 0.000 2.372 50 L HA 0.333 4.707 4.340 0.057 0.000 0.274 50 L C -0.833 175.810 176.870 -0.379 0.000 0.988 50 L CA -0.316 54.366 54.840 -0.264 0.000 0.833 50 L CB 1.091 43.084 42.059 -0.111 0.000 1.236 50 L HN 0.534 nan 8.230 nan 0.000 0.410 51 H N 3.702 122.747 119.070 -0.040 0.000 2.472 51 H HA 0.691 5.281 4.556 0.056 0.000 0.338 51 H C -0.821 174.508 175.328 0.001 0.000 1.133 51 H CA -0.588 55.439 56.048 -0.035 0.000 1.216 51 H CB 1.729 31.456 29.762 -0.058 0.000 1.497 51 H HN 0.644 nan 8.280 nan 0.000 0.500 52 C N 1.068 120.432 119.300 0.107 0.000 3.323 52 C HA 0.925 5.419 4.460 0.057 0.000 0.324 52 C C -0.297 174.712 174.990 0.032 0.000 1.428 52 C CA -0.692 58.363 59.018 0.062 0.000 1.368 52 C CB 1.562 29.326 27.740 0.039 0.000 1.731 52 C HN 1.029 nan 8.230 nan 0.000 0.455 53 A N 0.036 122.853 122.820 -0.005 0.000 2.597 53 A HA 0.850 5.204 4.320 0.057 0.000 0.292 53 A C -0.104 177.430 177.584 -0.083 0.000 1.057 53 A CA 0.653 52.659 52.037 -0.052 0.000 0.674 53 A CB 0.314 19.255 19.000 -0.099 0.000 1.278 53 A HN 2.915 nan 8.150 nan 0.000 0.416 54 G N 0.519 109.262 108.800 -0.094 0.000 2.598 54 G HA2 -0.155 3.839 3.960 0.057 0.000 0.269 54 G HA3 -0.155 3.839 3.960 0.057 0.000 0.269 54 G C -0.281 174.622 174.900 0.005 0.000 1.289 54 G CA 0.344 45.391 45.100 -0.088 0.000 0.926 54 G HN 1.127 nan 8.290 nan 0.000 0.567 55 D N 1.589 122.028 120.400 0.065 0.000 2.848 55 D HA 0.343 5.017 4.640 0.057 0.000 0.232 55 D C 1.520 177.953 176.300 0.223 0.000 1.107 55 D CA 0.822 54.921 54.000 0.164 0.000 1.020 55 D CB -0.209 40.742 40.800 0.251 0.000 1.148 55 D HN 0.817 nan 8.370 nan 0.000 0.453 56 A N 0.240 123.140 122.820 0.134 0.000 2.208 56 A HA -0.058 4.296 4.320 0.057 0.000 0.209 56 A C 1.392 179.033 177.584 0.096 0.000 1.161 56 A CA 0.402 52.521 52.037 0.136 0.000 0.782 56 A CB 0.422 19.473 19.000 0.086 0.000 0.816 56 A HN 0.050 nan 8.150 nan 0.000 0.477 57 D N -0.202 120.244 120.400 0.077 0.000 2.501 57 D HA 0.233 4.907 4.640 0.057 0.000 0.224 57 D C -0.533 175.781 176.300 0.023 0.000 1.202 57 D CA 0.246 54.265 54.000 0.033 0.000 0.829 57 D CB 0.859 41.672 40.800 0.022 0.000 1.023 57 D HN 0.097 nan 8.370 nan 0.000 0.499 58 V N 1.277 121.224 119.914 0.055 0.000 2.481 58 V HA 0.198 4.352 4.120 0.057 0.000 0.286 58 V C 0.645 176.694 176.094 -0.075 0.000 1.042 58 V CA -0.639 61.688 62.300 0.044 0.000 0.928 58 V CB 2.163 34.091 31.823 0.175 0.000 0.986 58 V HN -0.060 nan 8.190 nan 0.000 0.462 59 E N 3.744 123.884 120.200 -0.100 0.000 2.313 59 E HA 0.636 5.020 4.350 0.057 0.000 0.272 59 E C -1.124 175.369 176.600 -0.178 0.000 1.038 59 E CA -0.234 56.028 56.400 -0.230 0.000 0.863 59 E CB 1.639 31.228 29.700 -0.184 0.000 1.060 59 E HN 0.588 nan 8.360 nan 0.000 0.402 60 F N -2.359 117.404 119.950 -0.311 0.000 2.678 60 F HA 0.329 4.888 4.527 0.055 0.000 0.308 60 F C -0.459 175.247 175.800 -0.158 0.000 1.118 60 F CA -1.332 56.517 58.000 -0.251 0.000 0.959 60 F CB 0.404 39.134 39.000 -0.451 0.000 1.305 60 F HN 0.234 nan 8.300 nan 0.000 0.443 61 T N 0.400 115.017 114.554 0.105 0.000 2.916 61 T HA 0.196 4.580 4.350 0.057 0.000 0.303 61 T C 0.943 175.724 174.700 0.135 0.000 1.025 61 T CA -0.276 61.837 62.100 0.021 0.000 1.142 61 T CB 1.070 69.957 68.868 0.031 0.000 0.947 61 T HN 0.896 nan 8.240 nan 0.000 0.544 62 I N 1.322 121.887 120.570 -0.007 0.000 2.830 62 I HA -0.147 4.057 4.170 0.057 0.000 0.263 62 I C 1.250 177.448 176.117 0.135 0.000 1.230 62 I CA 0.592 61.945 61.300 0.087 0.000 1.480 62 I CB -0.244 37.763 38.000 0.012 0.000 1.095 62 I HN 0.707 nan 8.210 nan 0.000 0.455 63 Q N 0.237 120.082 119.800 0.075 0.000 2.046 63 Q HA -0.373 4.001 4.340 0.057 0.000 0.437 63 Q C 1.607 177.653 176.000 0.077 0.000 0.778 63 Q CA 2.026 57.862 55.803 0.055 0.000 0.836 63 Q CB -1.652 27.142 28.738 0.093 0.000 3.591 63 Q HN 0.404 nan 8.270 nan 0.000 0.849 64 S N 0.798 116.565 115.700 0.111 0.000 2.402 64 S HA -0.134 4.370 4.470 0.057 0.000 0.233 64 S C 1.552 176.212 174.600 0.099 0.000 1.030 64 S CA 1.418 59.695 58.200 0.129 0.000 1.003 64 S CB -0.406 62.881 63.200 0.144 0.000 0.813 64 S HN 0.646 nan 8.310 nan 0.000 0.477 65 A N 1.194 124.080 122.820 0.110 0.000 2.272 65 A HA -0.043 4.311 4.320 0.057 0.000 0.213 65 A C 2.096 179.765 177.584 0.142 0.000 1.183 65 A CA 1.426 53.525 52.037 0.103 0.000 0.719 65 A CB -0.615 18.488 19.000 0.172 0.000 0.771 65 A HN 0.586 nan 8.150 nan 0.000 0.484 66 S N -0.857 114.944 115.700 0.169 0.000 2.524 66 S HA 0.032 4.536 4.470 0.057 0.000 0.216 66 S C 1.616 176.324 174.600 0.179 0.000 0.987 66 S CA 0.367 58.730 58.200 0.271 0.000 0.909 66 S CB -0.120 63.191 63.200 0.186 0.000 0.781 66 S HN 0.544 nan 8.310 nan 0.000 0.521 67 K N 2.038 122.493 120.400 0.092 0.000 2.103 67 K HA -0.025 4.329 4.320 0.057 0.000 0.207 67 K C -0.825 175.776 176.600 0.000 0.000 1.048 67 K CA 1.521 57.851 56.287 0.071 0.000 0.930 67 K CB -1.394 31.134 32.500 0.046 0.000 0.716 67 K HN 0.463 nan 8.250 nan 0.000 0.444 68 P HA -0.090 nan 4.420 nan 0.000 0.229 68 P C 1.136 178.301 177.300 -0.224 0.000 1.160 68 P CA 1.089 64.062 63.100 -0.211 0.000 0.777 68 P CB -0.103 31.356 31.700 -0.401 0.000 0.814 69 F N 0.940 120.936 119.950 0.077 0.000 2.187 69 F HA -0.081 4.482 4.527 0.060 0.000 0.295 69 F C 2.557 178.383 175.800 0.044 0.000 1.091 69 F CA 1.611 59.637 58.000 0.043 0.000 1.308 69 F CB -1.269 37.746 39.000 0.025 0.000 1.030 69 F HN -0.056 nan 8.300 nan 0.000 0.487 70 T N -2.630 112.055 114.554 0.219 0.000 2.985 70 T HA -0.206 4.178 4.350 0.057 0.000 0.266 70 T C 1.740 176.530 174.700 0.151 0.000 1.076 70 T CA 0.824 63.012 62.100 0.145 0.000 1.135 70 T CB -0.823 68.125 68.868 0.134 0.000 0.890 70 T HN 0.281 nan 8.240 nan 0.000 0.480 71 Y N 2.770 123.068 120.300 -0.003 0.000 2.200 71 Y HA 0.236 4.817 4.550 0.052 0.000 0.290 71 Y C 2.682 178.545 175.900 -0.062 0.000 1.137 71 Y CA 0.411 58.487 58.100 -0.041 0.000 1.163 71 Y CB -1.111 37.315 38.460 -0.055 0.000 0.988 71 Y HN 0.283 nan 8.280 nan 0.000 0.518 72 A N 0.449 123.249 122.820 -0.034 0.000 1.898 72 A HA -0.035 4.320 4.320 0.057 0.000 0.216 72 A C 2.499 180.034 177.584 -0.083 0.000 1.181 72 A CA 1.959 53.915 52.037 -0.134 0.000 0.620 72 A CB -1.421 17.564 19.000 -0.023 0.000 0.819 72 A HN 0.542 nan 8.150 nan 0.000 0.442 73 A N -0.040 122.780 122.820 -0.001 0.000 1.877 73 A HA 0.154 4.508 4.320 0.057 0.000 0.216 73 A C 2.524 180.085 177.584 -0.039 0.000 1.186 73 A CA 2.171 54.203 52.037 -0.008 0.000 0.620 73 A CB -1.108 17.902 19.000 0.016 0.000 0.822 73 A HN 1.088 nan 8.150 nan 0.000 0.443 74 A N -0.562 122.243 122.820 -0.026 0.000 1.933 74 A HA -0.041 4.313 4.320 0.057 0.000 0.218 74 A C 2.163 179.689 177.584 -0.097 0.000 1.175 74 A CA 1.487 53.505 52.037 -0.033 0.000 0.628 74 A CB -0.585 18.429 19.000 0.023 0.000 0.814 74 A HN 0.471 nan 8.150 nan 0.000 0.444 75 L N -0.706 120.400 121.223 -0.195 0.000 2.131 75 L HA -0.151 4.223 4.340 0.057 0.000 0.210 75 L C 2.439 179.146 176.870 -0.273 0.000 1.092 75 L CA 0.911 55.529 54.840 -0.371 0.000 0.759 75 L CB -0.223 41.440 42.059 -0.659 0.000 0.903 75 L HN 0.265 nan 8.230 nan 0.000 0.435 76 V N -0.766 119.050 119.914 -0.164 0.000 2.488 76 V HA -0.214 3.940 4.120 0.057 0.000 0.246 76 V C 1.811 177.873 176.094 -0.054 0.000 1.046 76 V CA 1.542 63.790 62.300 -0.087 0.000 1.053 76 V CB -0.389 31.404 31.823 -0.050 0.000 0.679 76 V HN 0.414 nan 8.190 nan 0.000 0.458 77 D N 0.069 120.437 120.400 -0.053 0.000 2.234 77 D HA -0.036 4.638 4.640 0.057 0.000 0.205 77 D C 2.092 178.377 176.300 -0.024 0.000 0.962 77 D CA 0.793 54.775 54.000 -0.030 0.000 0.855 77 D CB 0.018 40.802 40.800 -0.027 0.000 0.951 77 D HN 0.380 nan 8.370 nan 0.000 0.500 78 R N -0.595 119.882 120.500 -0.039 0.000 2.517 78 R HA 0.366 4.740 4.340 0.057 0.000 0.265 78 R C 1.054 177.343 176.300 -0.019 0.000 0.921 78 R CA 0.378 56.466 56.100 -0.021 0.000 1.054 78 R CB 0.635 30.925 30.300 -0.016 0.000 1.340 78 R HN 0.070 nan 8.270 nan 0.000 0.551 79 G N 1.365 110.130 108.800 -0.058 0.000 2.758 79 G HA2 -0.279 3.715 3.960 0.057 0.000 0.686 79 G HA3 -0.279 3.715 3.960 0.057 0.000 0.686 79 G C 0.309 175.169 174.900 -0.066 0.000 1.389 79 G CA -0.304 44.782 45.100 -0.023 0.000 0.845 79 G HN 0.001 nan 8.290 nan 0.000 0.572 80 F N 1.520 121.468 119.950 -0.004 0.000 2.046 80 F HA 0.022 4.581 4.527 0.052 0.000 0.297 80 F C 3.269 179.084 175.800 0.024 0.000 1.123 80 F CA 3.271 61.274 58.000 0.004 0.000 1.199 80 F CB -1.025 37.973 39.000 -0.004 0.000 0.972 80 F HN 0.844 nan 8.300 nan 0.000 0.474 81 A N 0.370 123.319 122.820 0.215 0.000 1.870 81 A HA -0.294 4.060 4.320 0.057 0.000 0.219 81 A C 2.436 180.075 177.584 0.091 0.000 1.224 81 A CA 2.879 54.994 52.037 0.130 0.000 0.650 81 A CB -1.592 17.466 19.000 0.097 0.000 0.836 81 A HN 0.388 nan 8.150 nan 0.000 0.454 82 A N -1.162 121.698 122.820 0.067 0.000 1.908 82 A HA -0.014 4.340 4.320 0.057 0.000 0.218 82 A C 2.256 179.868 177.584 0.046 0.000 1.181 82 A CA 2.092 54.157 52.037 0.047 0.000 0.627 82 A CB -0.967 18.051 19.000 0.031 0.000 0.818 82 A HN 0.549 nan 8.150 nan 0.000 0.445 83 V N 0.472 120.408 119.914 0.035 0.000 2.379 83 V HA -0.182 3.972 4.120 0.057 0.000 0.245 83 V C 1.990 178.137 176.094 0.089 0.000 1.044 83 V CA 2.010 64.341 62.300 0.052 0.000 1.036 83 V CB -0.796 31.042 31.823 0.025 0.000 0.664 83 V HN 0.475 nan 8.190 nan 0.000 0.453 84 D N 0.124 120.588 120.400 0.106 0.000 2.218 84 D HA -0.169 4.505 4.640 0.057 0.000 0.204 84 D C 2.236 178.588 176.300 0.087 0.000 0.976 84 D CA 0.957 55.028 54.000 0.118 0.000 0.853 84 D CB -0.319 40.568 40.800 0.145 0.000 0.939 84 D HN 0.351 nan 8.370 nan 0.000 0.481 85 R N 0.404 120.952 120.500 0.079 0.000 2.285 85 R HA -0.090 4.285 4.340 0.057 0.000 0.213 85 R C 1.115 177.457 176.300 0.070 0.000 1.068 85 R CA 0.944 57.087 56.100 0.072 0.000 1.004 85 R CB 0.237 30.576 30.300 0.066 0.000 0.873 85 R HN 0.131 nan 8.270 nan 0.000 0.467 86 Q N -0.856 118.981 119.800 0.063 0.000 2.322 86 Q HA 0.186 4.560 4.340 0.057 0.000 0.250 86 Q C -0.190 175.831 176.000 0.034 0.000 0.853 86 Q CA 0.277 56.112 55.803 0.053 0.000 0.951 86 Q CB 1.590 30.356 28.738 0.046 0.000 1.114 86 Q HN 0.060 nan 8.270 nan 0.000 0.523 87 V N 1.082 121.015 119.914 0.033 0.000 2.483 87 V HA 0.655 4.810 4.120 0.057 0.000 0.297 87 V C 0.462 176.565 176.094 0.014 0.000 1.027 87 V CA -0.703 61.593 62.300 -0.007 0.000 0.855 87 V CB 1.337 33.126 31.823 -0.056 0.000 0.995 87 V HN 0.202 nan 8.190 nan 0.000 0.424 88 G N 2.988 111.784 108.800 -0.007 0.000 2.516 88 G HA2 0.520 4.515 3.960 0.057 0.000 0.276 88 G HA3 0.520 4.515 3.960 0.057 0.000 0.276 88 G C 0.218 175.125 174.900 0.011 0.000 1.390 88 G CA -0.451 44.655 45.100 0.009 0.000 1.050 88 G HN 0.662 nan 8.290 nan 0.000 0.519 89 L N -0.059 121.177 121.223 0.021 0.000 3.184 89 L HA 0.276 4.650 4.340 0.057 0.000 0.283 89 L C -0.079 176.798 176.870 0.011 0.000 1.218 89 L CA -0.340 54.519 54.840 0.031 0.000 1.028 89 L CB 0.175 42.272 42.059 0.063 0.000 1.400 89 L HN 0.241 nan 8.230 nan 0.000 0.591 90 N N 2.744 121.441 118.700 -0.005 0.000 2.455 90 N HA 0.285 5.059 4.740 0.057 0.000 0.280 90 N C -2.421 173.081 175.510 -0.014 0.000 1.055 90 N CA -1.225 51.820 53.050 -0.009 0.000 0.961 90 N CB 1.289 39.767 38.487 -0.017 0.000 1.121 90 N HN -0.064 nan 8.380 nan 0.000 0.476 91 P HA 0.071 nan 4.420 nan 0.000 0.272 91 P C -0.384 176.922 177.300 0.011 0.000 1.223 91 P CA -0.031 63.068 63.100 -0.002 0.000 0.784 91 P CB 1.044 32.747 31.700 0.005 0.000 0.923 92 S N 0.630 116.355 115.700 0.042 0.000 2.587 92 S HA 0.617 5.121 4.470 0.057 0.000 0.269 92 S C -0.761 173.918 174.600 0.132 0.000 1.154 92 S CA -0.559 57.672 58.200 0.052 0.000 0.824 92 S CB 0.814 64.022 63.200 0.013 0.000 1.118 92 S HN 0.555 nan 8.310 nan 0.000 0.462 93 G N 1.017 109.855 108.800 0.064 0.000 2.395 93 G HA2 0.410 4.405 3.960 0.057 0.000 0.283 93 G HA3 0.410 4.405 3.960 0.057 0.000 0.283 93 G C 0.463 175.339 174.900 -0.039 0.000 1.178 93 G CA -0.176 44.933 45.100 0.015 0.000 0.837 93 G HN 0.814 nan 8.290 nan 0.000 0.518 94 E N 1.699 121.780 120.200 -0.198 0.000 2.273 94 E HA -0.098 4.286 4.350 0.057 0.000 0.198 94 E C 1.775 178.350 176.600 -0.042 0.000 1.002 94 E CA 0.914 57.235 56.400 -0.132 0.000 0.828 94 E CB -0.303 29.226 29.700 -0.286 0.000 0.747 94 E HN 0.647 nan 8.360 nan 0.000 0.491 95 A N 0.716 123.499 122.820 -0.061 0.000 2.537 95 A HA 0.116 4.470 4.320 0.057 0.000 0.260 95 A C -0.192 177.399 177.584 0.012 0.000 1.082 95 A CA -0.130 51.896 52.037 -0.019 0.000 0.765 95 A CB -0.714 18.261 19.000 -0.042 0.000 1.019 95 A HN 0.348 nan 8.150 nan 0.000 0.507 96 F N 4.148 124.063 119.950 -0.058 0.000 2.412 96 F HA 0.375 4.936 4.527 0.056 0.000 0.348 96 F C 0.293 176.065 175.800 -0.046 0.000 1.102 96 F CA -0.212 57.757 58.000 -0.052 0.000 1.196 96 F CB 0.660 39.630 39.000 -0.051 0.000 1.144 96 F HN 0.625 nan 8.300 nan 0.000 0.541 97 N N 4.669 122.656 118.700 -1.188 0.000 2.284 97 N HA 0.096 4.870 4.740 0.057 0.000 0.300 97 N C 0.238 175.009 175.510 -1.232 0.000 1.047 97 N CA -0.296 52.266 53.050 -0.813 0.000 0.821 97 N CB 1.795 40.018 38.487 -0.440 0.000 1.337 97 N HN 0.924 nan 8.380 nan 0.000 0.482 98 E N 2.838 122.720 120.200 -0.531 0.000 2.285 98 E HA 0.035 4.419 4.350 0.057 0.000 0.194 98 E C 1.219 177.671 176.600 -0.247 0.000 0.997 98 E CA 0.425 56.696 56.400 -0.215 0.000 0.845 98 E CB 0.250 30.018 29.700 0.113 0.000 0.782 98 E HN 0.629 nan 8.360 nan 0.000 0.491 99 L N 0.417 121.499 121.223 -0.234 0.000 2.353 99 L HA -0.144 4.231 4.340 0.057 0.000 0.220 99 L C 2.426 179.162 176.870 -0.224 0.000 1.133 99 L CA 0.422 55.155 54.840 -0.178 0.000 0.798 99 L CB -0.239 41.737 42.059 -0.138 0.000 0.922 99 L HN 0.083 nan 8.230 nan 0.000 0.445 100 S N 0.333 115.851 115.700 -0.304 0.000 2.370 100 S HA -0.115 4.390 4.470 0.057 0.000 0.226 100 S C 1.792 176.248 174.600 -0.239 0.000 1.033 100 S CA 1.264 59.309 58.200 -0.259 0.000 1.011 100 S CB -0.155 62.868 63.200 -0.295 0.000 0.852 100 S HN 0.391 nan 8.310 nan 0.000 0.457 101 L N 0.617 121.643 121.223 -0.328 0.000 2.558 101 L HA 0.199 4.573 4.340 0.057 0.000 0.225 101 L C 2.228 178.820 176.870 -0.462 0.000 1.128 101 L CA 0.470 55.044 54.840 -0.444 0.000 0.868 101 L CB -0.300 41.264 42.059 -0.825 0.000 1.006 101 L HN 0.299 nan 8.230 nan 0.000 0.454 102 E N 1.425 121.436 120.200 -0.315 0.000 2.299 102 E HA 0.041 4.425 4.350 0.057 0.000 0.193 102 E C 1.231 177.663 176.600 -0.280 0.000 0.998 102 E CA 0.244 56.559 56.400 -0.143 0.000 0.851 102 E CB 0.311 29.999 29.700 -0.020 0.000 0.795 102 E HN 0.421 nan 8.360 nan 0.000 0.492 103 A N 1.537 124.194 122.820 -0.273 0.000 2.521 103 A HA -0.133 4.221 4.320 0.057 0.000 0.237 103 A C 0.953 178.348 177.584 -0.315 0.000 1.087 103 A CA 0.590 52.493 52.037 -0.224 0.000 0.777 103 A CB 0.037 18.941 19.000 -0.159 0.000 1.035 103 A HN 0.484 nan 8.150 nan 0.000 0.510 104 E N 0.731 120.835 120.200 -0.160 0.000 2.273 104 E HA -0.250 4.134 4.350 0.057 0.000 0.198 104 E C 1.640 178.206 176.600 -0.056 0.000 1.002 104 E CA 1.714 58.063 56.400 -0.085 0.000 0.828 104 E CB -0.376 29.312 29.700 -0.020 0.000 0.747 104 E HN 0.718 nan 8.360 nan 0.000 0.491 105 S N -0.041 115.602 115.700 -0.095 0.000 2.348 105 S HA -0.199 4.306 4.470 0.057 0.000 0.219 105 S C 0.505 175.150 174.600 0.075 0.000 1.033 105 S CA 0.719 58.913 58.200 -0.010 0.000 0.974 105 S CB -0.437 62.749 63.200 -0.022 0.000 0.868 105 S HN 0.429 nan 8.310 nan 0.000 0.459 106 H N 2.410 121.495 119.070 0.025 0.000 2.929 106 H HA -0.078 4.513 4.556 0.057 0.000 0.341 106 H C -0.172 175.173 175.328 0.027 0.000 1.258 106 H CA 1.256 57.331 56.048 0.045 0.000 1.185 106 H CB -1.623 28.210 29.762 0.120 0.000 1.553 106 H HN 0.894 nan 8.280 nan 0.000 0.438 107 R N -0.777 119.753 120.500 0.049 0.000 2.644 107 R HA 0.415 4.790 4.340 0.057 0.000 0.257 107 R C -3.404 172.895 176.300 -0.002 0.000 1.082 107 R CA -1.746 54.377 56.100 0.039 0.000 0.927 107 R CB 1.950 32.277 30.300 0.046 0.000 1.258 107 R HN -0.113 nan 8.270 nan 0.000 0.459 108 P HA -0.061 nan 4.420 nan 0.000 0.267 108 P C -0.311 176.976 177.300 -0.021 0.000 1.201 108 P CA 0.013 63.120 63.100 0.012 0.000 0.775 108 P CB 0.717 32.427 31.700 0.017 0.000 0.854 109 D N 0.470 120.852 120.400 -0.029 0.000 2.092 109 D HA -0.109 4.565 4.640 0.057 0.000 0.193 109 D C 0.999 177.271 176.300 -0.046 0.000 0.994 109 D CA 1.751 55.728 54.000 -0.039 0.000 0.828 109 D CB 0.039 40.816 40.800 -0.038 0.000 0.963 109 D HN 0.609 nan 8.370 nan 0.000 0.450 110 N N -1.849 116.812 118.700 -0.065 0.000 2.934 110 N HA 0.306 5.080 4.740 0.057 0.000 0.253 110 N C -0.772 174.620 175.510 -0.198 0.000 1.466 110 N CA -0.525 52.450 53.050 -0.125 0.000 0.858 110 N CB 1.401 39.825 38.487 -0.105 0.000 1.459 110 N HN -0.123 nan 8.380 nan 0.000 0.532 111 A N -0.089 122.504 122.820 -0.377 0.000 2.359 111 A HA 0.207 4.562 4.320 0.057 0.000 0.240 111 A C 0.755 178.170 177.584 -0.281 0.000 1.306 111 A CA 0.117 51.877 52.037 -0.462 0.000 0.898 111 A CB -0.627 17.716 19.000 -1.093 0.000 0.956 111 A HN 0.543 nan 8.150 nan 0.000 0.497 112 M N -0.519 118.972 119.600 -0.181 0.000 2.379 112 M HA 0.288 4.802 4.480 0.057 0.000 0.265 112 M C 0.456 176.747 176.300 -0.014 0.000 1.095 112 M CA 0.299 55.521 55.300 -0.130 0.000 1.075 112 M CB -0.691 31.781 32.600 -0.213 0.000 1.443 112 M HN 0.546 nan 8.290 nan 0.000 0.519 113 I N -1.871 118.714 120.570 0.025 0.000 2.488 113 I HA 0.402 4.606 4.170 0.057 0.000 0.299 113 I C 1.139 177.274 176.117 0.030 0.000 0.984 113 I CA -0.582 60.794 61.300 0.128 0.000 1.250 113 I CB 0.618 38.703 38.000 0.142 0.000 1.389 113 I HN -0.132 nan 8.210 nan 0.000 0.488 114 N N 3.779 122.499 118.700 0.034 0.000 2.073 114 N HA -0.314 4.460 4.740 0.057 0.000 0.199 114 N C 1.823 177.215 175.510 -0.196 0.000 1.023 114 N CA 2.464 55.454 53.050 -0.100 0.000 0.880 114 N CB -0.704 37.747 38.487 -0.060 0.000 1.052 114 N HN 0.904 nan 8.380 nan 0.000 0.449 115 A N 0.152 122.913 122.820 -0.097 0.000 1.917 115 A HA -0.074 4.280 4.320 0.057 0.000 0.219 115 A C 2.413 179.934 177.584 -0.105 0.000 1.182 115 A CA 2.188 54.166 52.037 -0.099 0.000 0.633 115 A CB -1.275 17.746 19.000 0.035 0.000 0.819 115 A HN 0.422 nan 8.150 nan 0.000 0.448 116 G N -1.071 107.679 108.800 -0.085 0.000 2.443 116 G HA2 0.094 4.089 3.960 0.057 0.000 0.219 116 G HA3 0.094 4.089 3.960 0.057 0.000 0.219 116 G C 1.613 176.426 174.900 -0.146 0.000 1.131 116 G CA 1.243 46.276 45.100 -0.112 0.000 0.775 116 G HN 0.800 nan 8.290 nan 0.000 0.547 117 A N 0.438 123.152 122.820 -0.177 0.000 1.929 117 A HA 0.240 4.594 4.320 0.057 0.000 0.216 117 A C 2.352 179.804 177.584 -0.219 0.000 1.176 117 A CA 0.768 52.702 52.037 -0.172 0.000 0.628 117 A CB -0.267 18.624 19.000 -0.181 0.000 0.816 117 A HN 0.330 nan 8.150 nan 0.000 0.444 118 L N -0.716 120.293 121.223 -0.357 0.000 2.093 118 L HA -0.161 4.214 4.340 0.057 0.000 0.208 118 L C 2.993 179.813 176.870 -0.083 0.000 1.085 118 L CA 1.040 55.716 54.840 -0.273 0.000 0.755 118 L CB -0.407 41.474 42.059 -0.297 0.000 0.904 118 L HN 0.417 nan 8.230 nan 0.000 0.435 119 A N -0.761 122.015 122.820 -0.073 0.000 1.968 119 A HA -0.078 4.276 4.320 0.057 0.000 0.217 119 A C 2.287 179.882 177.584 0.018 0.000 1.169 119 A CA 1.216 53.242 52.037 -0.019 0.000 0.638 119 A CB -0.502 18.484 19.000 -0.023 0.000 0.812 119 A HN 0.193 nan 8.150 nan 0.000 0.446 120 V N -0.795 119.129 119.914 0.017 0.000 2.488 120 V HA -0.167 3.987 4.120 0.057 0.000 0.246 120 V C 2.450 178.602 176.094 0.097 0.000 1.046 120 V CA 1.783 64.118 62.300 0.058 0.000 1.053 120 V CB -0.838 31.018 31.823 0.056 0.000 0.679 120 V HN 0.744 nan 8.190 nan 0.000 0.458 121 H N 0.445 119.537 119.070 0.036 0.000 2.389 121 H HA -0.169 4.421 4.556 0.057 0.000 0.299 121 H C 2.311 177.667 175.328 0.047 0.000 1.081 121 H CA 2.089 58.179 56.048 0.069 0.000 1.345 121 H CB 0.185 30.014 29.762 0.112 0.000 1.393 121 H HN 0.512 nan 8.280 nan 0.000 0.520 122 Q N 0.697 120.615 119.800 0.197 0.000 2.291 122 Q HA -0.026 4.348 4.340 0.057 0.000 0.205 122 Q C 1.870 177.916 176.000 0.075 0.000 0.970 122 Q CA 1.054 56.934 55.803 0.129 0.000 0.876 122 Q CB -0.262 28.519 28.738 0.072 0.000 0.935 122 Q HN 0.493 nan 8.270 nan 0.000 0.455 123 L N -0.390 120.866 121.223 0.054 0.000 2.567 123 L HA 0.116 4.490 4.340 0.057 0.000 0.225 123 L C 1.714 178.589 176.870 0.008 0.000 1.119 123 L CA -0.131 54.727 54.840 0.031 0.000 0.871 123 L CB -0.131 41.947 42.059 0.031 0.000 1.036 123 L HN 0.235 nan 8.230 nan 0.000 0.459 124 L N -0.644 120.571 121.223 -0.014 0.000 2.054 124 L HA -0.321 4.053 4.340 0.057 0.000 0.220 124 L C 2.071 178.921 176.870 -0.033 0.000 1.081 124 L CA 1.558 56.367 54.840 -0.051 0.000 0.780 124 L CB -0.354 41.619 42.059 -0.143 0.000 0.893 124 L HN 0.194 nan 8.230 nan 0.000 0.438 125 V N -2.829 117.075 119.914 -0.016 0.000 2.996 125 V HA 0.430 4.584 4.120 0.057 0.000 0.235 125 V C 0.663 176.756 176.094 -0.001 0.000 1.205 125 V CA 0.694 62.988 62.300 -0.010 0.000 1.225 125 V CB 0.929 32.749 31.823 -0.005 0.000 0.995 125 V HN 0.483 nan 8.190 nan 0.000 0.484 126 G N -0.569 108.235 108.800 0.006 0.000 2.349 126 G HA2 0.388 4.382 3.960 0.057 0.000 0.294 126 G HA3 0.388 4.382 3.960 0.057 0.000 0.294 126 G C -2.822 172.087 174.900 0.016 0.000 1.380 126 G CA 0.047 45.153 45.100 0.010 0.000 0.811 126 G HN -0.025 nan 8.290 nan 0.000 0.519 127 P HA 0.095 nan 4.420 nan 0.000 0.221 127 P C 0.753 178.064 177.300 0.018 0.000 1.150 127 P CA 1.066 64.177 63.100 0.018 0.000 0.800 127 P CB 0.309 32.019 31.700 0.016 0.000 0.787 128 E N -0.803 119.407 120.200 0.016 0.000 2.496 128 E HA 0.357 4.741 4.350 0.057 0.000 0.200 128 E C 0.074 176.684 176.600 0.017 0.000 1.016 128 E CA -0.481 55.928 56.400 0.015 0.000 0.962 128 E CB 0.317 30.024 29.700 0.012 0.000 1.071 128 E HN 0.116 nan 8.360 nan 0.000 0.457 129 A N 1.490 124.322 122.820 0.020 0.000 2.327 129 A HA 0.428 4.782 4.320 0.057 0.000 0.283 129 A C 0.564 178.166 177.584 0.029 0.000 1.127 129 A CA -0.559 51.491 52.037 0.021 0.000 0.810 129 A CB 0.611 19.622 19.000 0.020 0.000 1.066 129 A HN 0.217 nan 8.150 nan 0.000 0.492 130 S N 1.547 117.264 115.700 0.029 0.000 2.645 130 S HA 0.284 4.788 4.470 0.057 0.000 0.266 130 S C 1.262 175.893 174.600 0.052 0.000 1.258 130 S CA -0.081 58.140 58.200 0.035 0.000 0.990 130 S CB 0.817 64.033 63.200 0.027 0.000 0.967 130 S HN 0.836 nan 8.310 nan 0.000 0.556 131 R N 0.843 121.379 120.500 0.059 0.000 2.096 131 R HA -0.144 4.230 4.340 0.057 0.000 0.240 131 R C 2.118 178.474 176.300 0.093 0.000 1.139 131 R CA 1.595 57.747 56.100 0.086 0.000 0.952 131 R CB -0.410 29.933 30.300 0.073 0.000 0.854 131 R HN 0.735 nan 8.270 nan 0.000 0.436 132 K N 0.878 121.316 120.400 0.063 0.000 2.147 132 K HA -0.169 4.185 4.320 0.057 0.000 0.205 132 K C 1.603 178.233 176.600 0.050 0.000 1.049 132 K CA 1.802 58.122 56.287 0.055 0.000 0.936 132 K CB 0.043 32.562 32.500 0.031 0.000 0.722 132 K HN 0.438 nan 8.250 nan 0.000 0.446 133 E N -0.083 120.141 120.200 0.040 0.000 2.046 133 E HA -0.127 4.257 4.350 0.057 0.000 0.190 133 E C 2.223 178.833 176.600 0.017 0.000 0.982 133 E CA 0.792 57.207 56.400 0.024 0.000 0.800 133 E CB -0.097 29.614 29.700 0.018 0.000 0.756 133 E HN 0.258 nan 8.360 nan 0.000 0.449 134 R N 0.951 121.467 120.500 0.027 0.000 2.083 134 R HA -0.104 4.271 4.340 0.057 0.000 0.237 134 R C 2.516 178.787 176.300 -0.048 0.000 1.137 134 R CA 1.040 57.125 56.100 -0.025 0.000 0.951 134 R CB -0.497 29.822 30.300 0.033 0.000 0.851 134 R HN 0.175 nan 8.270 nan 0.000 0.434 135 L N 1.212 122.479 121.223 0.074 0.000 2.191 135 L HA -0.166 4.209 4.340 0.057 0.000 0.212 135 L C 0.674 177.569 176.870 0.041 0.000 1.103 135 L CA 1.840 56.742 54.840 0.103 0.000 0.769 135 L CB -0.425 41.729 42.059 0.159 0.000 0.908 135 L HN 0.225 nan 8.230 nan 0.000 0.438 136 D N -0.580 119.836 120.400 0.026 0.000 2.213 136 D HA -0.123 4.551 4.640 0.057 0.000 0.205 136 D C 2.118 178.411 176.300 -0.011 0.000 0.961 136 D CA 0.407 54.414 54.000 0.011 0.000 0.853 136 D CB 0.048 40.856 40.800 0.014 0.000 0.967 136 D HN 0.147 nan 8.370 nan 0.000 0.496 137 R N 1.664 122.149 120.500 -0.024 0.000 2.096 137 R HA 0.012 4.387 4.340 0.057 0.000 0.235 137 R C 1.775 178.050 176.300 -0.041 0.000 1.127 137 R CA 1.496 57.575 56.100 -0.036 0.000 0.968 137 R CB -0.743 29.527 30.300 -0.049 0.000 0.861 137 R HN 0.065 nan 8.270 nan 0.000 0.440 138 A N -0.204 122.583 122.820 -0.056 0.000 1.825 138 A HA -0.091 4.263 4.320 0.057 0.000 0.214 138 A C 2.249 179.818 177.584 -0.025 0.000 1.206 138 A CA 1.881 53.896 52.037 -0.037 0.000 0.609 138 A CB -1.049 17.931 19.000 -0.032 0.000 0.851 138 A HN 0.127 nan 8.150 nan 0.000 0.445 139 V N 0.697 120.594 119.914 -0.029 0.000 2.453 139 V HA -0.310 3.844 4.120 0.057 0.000 0.252 139 V C 2.490 178.551 176.094 -0.054 0.000 1.068 139 V CA 2.459 64.730 62.300 -0.048 0.000 1.070 139 V CB -1.000 30.799 31.823 -0.040 0.000 0.664 139 V HN 0.744 nan 8.190 nan 0.000 0.461 140 E N 0.009 120.186 120.200 -0.039 0.000 2.015 140 E HA -0.212 4.172 4.350 0.057 0.000 0.191 140 E C 2.352 178.924 176.600 -0.047 0.000 0.991 140 E CA 1.426 57.803 56.400 -0.039 0.000 0.802 140 E CB -0.148 29.536 29.700 -0.026 0.000 0.759 140 E HN 0.399 nan 8.360 nan 0.000 0.447 141 I N 1.403 121.952 120.570 -0.035 0.000 2.151 141 I HA -0.313 3.891 4.170 0.057 0.000 0.243 141 I C 2.337 178.403 176.117 -0.084 0.000 1.080 141 I CA 1.569 62.853 61.300 -0.026 0.000 1.339 141 I CB -0.713 37.297 38.000 0.017 0.000 1.039 141 I HN 0.337 nan 8.210 nan 0.000 0.409 142 M N -0.327 119.196 119.600 -0.128 0.000 2.067 142 M HA -0.218 4.296 4.480 0.057 0.000 0.260 142 M C 2.272 178.423 176.300 -0.249 0.000 1.069 142 M CA 2.102 57.223 55.300 -0.299 0.000 1.117 142 M CB -0.338 32.113 32.600 -0.248 0.000 1.334 142 M HN 0.119 nan 8.290 nan 0.000 0.407 143 S N 0.675 116.284 115.700 -0.152 0.000 2.400 143 S HA -0.102 4.402 4.470 0.057 0.000 0.232 143 S C 1.767 176.314 174.600 -0.088 0.000 1.025 143 S CA 1.068 59.199 58.200 -0.116 0.000 0.993 143 S CB -0.437 62.712 63.200 -0.084 0.000 0.808 143 S HN 0.408 nan 8.310 nan 0.000 0.478 144 L N 0.562 121.742 121.223 -0.072 0.000 2.275 144 L HA 0.003 4.377 4.340 0.057 0.000 0.215 144 L C 1.757 178.637 176.870 0.017 0.000 1.119 144 L CA 0.773 55.592 54.840 -0.034 0.000 0.790 144 L CB -0.317 41.730 42.059 -0.021 0.000 0.919 144 L HN 0.323 nan 8.230 nan 0.000 0.443 145 L N -1.453 119.751 121.223 -0.033 0.000 2.357 145 L HA 0.107 4.481 4.340 0.057 0.000 0.211 145 L C 2.649 179.538 176.870 0.032 0.000 1.075 145 L CA 0.525 55.369 54.840 0.007 0.000 0.830 145 L CB -0.481 41.489 42.059 -0.147 0.000 0.996 145 L HN 0.084 nan 8.230 nan 0.000 0.467 146 A N 0.066 122.847 122.820 -0.066 0.000 2.066 146 A HA 0.192 4.546 4.320 0.057 0.000 0.218 146 A C 1.870 179.477 177.584 0.039 0.000 1.157 146 A CA 1.176 53.182 52.037 -0.051 0.000 0.670 146 A CB -0.505 18.418 19.000 -0.129 0.000 0.804 146 A HN 0.523 nan 8.150 nan 0.000 0.453 147 G N -1.097 107.724 108.800 0.035 0.000 2.159 147 G HA2 -0.207 3.787 3.960 0.057 0.000 0.227 147 G HA3 -0.207 3.787 3.960 0.057 0.000 0.227 147 G C 0.133 174.996 174.900 -0.062 0.000 0.986 147 G CA 0.423 45.504 45.100 -0.032 0.000 0.651 147 G HN 1.339 nan 8.290 nan 0.000 0.523 148 R N -1.527 118.937 120.500 -0.060 0.000 2.690 148 R HA 0.644 5.018 4.340 0.057 0.000 0.269 148 R C -0.373 175.888 176.300 -0.065 0.000 1.037 148 R CA -1.087 54.976 56.100 -0.061 0.000 0.877 148 R CB 0.888 31.154 30.300 -0.058 0.000 1.255 148 R HN 0.164 nan 8.270 nan 0.000 0.467 149 R N 2.528 122.995 120.500 -0.056 0.000 2.421 149 R HA 0.170 4.544 4.340 0.057 0.000 0.305 149 R C -0.668 175.595 176.300 -0.062 0.000 1.039 149 R CA 0.052 56.120 56.100 -0.053 0.000 1.003 149 R CB 0.240 30.517 30.300 -0.038 0.000 0.959 149 R HN 0.552 nan 8.270 nan 0.000 0.427 150 L N 2.282 123.461 121.223 -0.074 0.000 2.400 150 L HA 0.438 4.812 4.340 0.057 0.000 0.264 150 L C 0.165 176.988 176.870 -0.078 0.000 1.061 150 L CA -0.737 54.048 54.840 -0.092 0.000 0.799 150 L CB 1.878 43.864 42.059 -0.122 0.000 1.240 150 L HN 0.648 nan 8.230 nan 0.000 0.461 151 S N -0.515 115.127 115.700 -0.097 0.000 2.599 151 S HA 0.548 5.052 4.470 0.057 0.000 0.287 151 S C -0.882 173.612 174.600 -0.177 0.000 1.105 151 S CA -0.591 57.557 58.200 -0.087 0.000 0.899 151 S CB 2.379 65.554 63.200 -0.041 0.000 1.100 151 S HN 0.205 nan 8.310 nan 0.000 0.482 152 V N 1.868 121.622 119.914 -0.267 0.000 2.407 152 V HA 0.255 4.409 4.120 0.057 0.000 0.278 152 V C -0.214 175.464 176.094 -0.695 0.000 1.037 152 V CA -0.534 61.408 62.300 -0.597 0.000 0.900 152 V CB 1.301 32.465 31.823 -1.099 0.000 0.983 152 V HN 0.925 nan 8.190 nan 0.000 0.459 153 D N 3.803 123.916 120.400 -0.478 0.000 2.402 153 D HA 0.154 4.828 4.640 0.057 0.000 0.235 153 D C 0.540 176.670 176.300 -0.283 0.000 1.226 153 D CA -0.143 53.695 54.000 -0.271 0.000 0.918 153 D CB 0.405 41.127 40.800 -0.130 0.000 1.043 153 D HN 0.540 nan 8.370 nan 0.000 0.506 154 W N 2.091 123.411 121.300 0.034 0.000 2.421 154 W HA -0.035 4.660 4.660 0.059 0.000 0.270 154 W C 2.112 178.713 176.519 0.137 0.000 1.233 154 W CA 0.056 57.454 57.345 0.090 0.000 1.226 154 W CB -0.082 29.395 29.460 0.028 0.000 1.121 154 W HN 0.527 nan 8.180 nan 0.000 0.579 155 E N 0.018 120.353 120.200 0.226 0.000 2.110 155 E HA -0.181 4.204 4.350 0.057 0.000 0.193 155 E C 1.701 178.376 176.600 0.125 0.000 0.988 155 E CA 1.813 58.310 56.400 0.162 0.000 0.804 155 E CB -0.050 29.714 29.700 0.107 0.000 0.745 155 E HN 0.143 nan 8.360 nan 0.000 0.458 156 T N -0.017 114.590 114.554 0.088 0.000 2.812 156 T HA -0.149 4.235 4.350 0.057 0.000 0.264 156 T C 1.439 176.185 174.700 0.076 0.000 1.042 156 T CA 1.148 63.282 62.100 0.057 0.000 1.140 156 T CB -0.521 68.358 68.868 0.018 0.000 0.870 156 T HN 0.338 nan 8.240 nan 0.000 0.445 157 Y N 2.574 122.858 120.300 -0.026 0.000 2.081 157 Y HA -0.225 4.359 4.550 0.056 0.000 0.280 157 Y C 2.373 178.319 175.900 0.078 0.000 1.163 157 Y CA 1.621 59.722 58.100 0.001 0.000 1.135 157 Y CB -0.209 38.256 38.460 0.007 0.000 0.970 157 Y HN 0.083 nan 8.280 nan 0.000 0.498 158 E N -0.380 119.902 120.200 0.137 0.000 2.072 158 E HA -0.197 4.187 4.350 0.057 0.000 0.191 158 E C 2.493 179.071 176.600 -0.037 0.000 0.985 158 E CA 1.218 57.630 56.400 0.021 0.000 0.801 158 E CB -0.790 29.006 29.700 0.160 0.000 0.750 158 E HN 0.459 nan 8.360 nan 0.000 0.452 159 S N 0.779 116.486 115.700 0.011 0.000 2.370 159 S HA -0.231 4.273 4.470 0.057 0.000 0.226 159 S C 2.016 176.607 174.600 -0.015 0.000 1.033 159 S CA 1.843 60.048 58.200 0.009 0.000 1.011 159 S CB -0.033 63.185 63.200 0.030 0.000 0.852 159 S HN 0.354 nan 8.310 nan 0.000 0.457 160 E N -0.413 119.762 120.200 -0.042 0.000 2.112 160 E HA -0.025 4.359 4.350 0.057 0.000 0.190 160 E C 2.023 178.558 176.600 -0.108 0.000 0.979 160 E CA 0.779 57.153 56.400 -0.043 0.000 0.814 160 E CB -0.138 29.544 29.700 -0.031 0.000 0.762 160 E HN 0.396 nan 8.360 nan 0.000 0.460 161 M N 0.413 119.874 119.600 -0.232 0.000 2.446 161 M HA -0.052 4.462 4.480 0.057 0.000 0.263 161 M C 2.088 178.312 176.300 -0.126 0.000 1.066 161 M CA 1.132 56.279 55.300 -0.255 0.000 1.087 161 M CB -0.618 31.702 32.600 -0.468 0.000 1.406 161 M HN 0.281 nan 8.290 nan 0.000 0.459 162 A N -0.049 122.720 122.820 -0.085 0.000 2.072 162 A HA 0.121 4.475 4.320 0.057 0.000 0.216 162 A C 1.319 178.887 177.584 -0.027 0.000 1.156 162 A CA 0.904 52.916 52.037 -0.041 0.000 0.701 162 A CB -0.115 18.872 19.000 -0.022 0.000 0.816 162 A HN 0.348 nan 8.150 nan 0.000 0.458 163 V N -3.362 116.537 119.914 -0.026 0.000 2.647 163 V HA 0.418 4.572 4.120 0.057 0.000 0.305 163 V C 0.051 176.125 176.094 -0.033 0.000 1.162 163 V CA 0.032 62.321 62.300 -0.017 0.000 1.248 163 V CB -0.224 31.604 31.823 0.008 0.000 1.508 163 V HN 0.116 nan 8.190 nan 0.000 0.647 164 S N 0.518 116.193 115.700 -0.042 0.000 2.561 164 S HA 0.170 4.674 4.470 0.057 0.000 0.245 164 S C 1.227 175.802 174.600 -0.041 0.000 1.001 164 S CA -0.230 57.943 58.200 -0.045 0.000 1.002 164 S CB -0.123 63.049 63.200 -0.047 0.000 0.805 164 S HN 0.688 nan 8.310 nan 0.000 0.458 165 D N 2.321 122.696 120.400 -0.040 0.000 2.123 165 D HA -0.161 4.513 4.640 0.057 0.000 0.196 165 D C 2.065 178.340 176.300 -0.042 0.000 0.992 165 D CA 0.969 54.951 54.000 -0.031 0.000 0.833 165 D CB 0.063 40.846 40.800 -0.028 0.000 0.954 165 D HN 0.393 nan 8.370 nan 0.000 0.455 166 R N 0.870 121.328 120.500 -0.071 0.000 2.070 166 R HA -0.111 4.263 4.340 0.057 0.000 0.233 166 R C 2.043 178.289 176.300 -0.090 0.000 1.137 166 R CA 1.328 57.377 56.100 -0.086 0.000 0.945 166 R CB -0.031 30.197 30.300 -0.120 0.000 0.845 166 R HN 0.090 nan 8.270 nan 0.000 0.430 167 N N 0.679 119.333 118.700 -0.077 0.000 2.104 167 N HA -0.197 4.577 4.740 0.057 0.000 0.190 167 N C 1.946 177.399 175.510 -0.095 0.000 1.024 167 N CA 1.426 54.429 53.050 -0.077 0.000 0.853 167 N CB -0.191 38.294 38.487 -0.003 0.000 1.008 167 N HN 0.263 nan 8.380 nan 0.000 0.424 168 L N 0.607 121.793 121.223 -0.061 0.000 2.079 168 L HA -0.185 4.189 4.340 0.057 0.000 0.210 168 L C 2.652 179.514 176.870 -0.013 0.000 1.081 168 L CA 0.972 55.780 54.840 -0.054 0.000 0.752 168 L CB -0.436 41.636 42.059 0.022 0.000 0.896 168 L HN 0.149 nan 8.230 nan 0.000 0.433 169 S N -0.086 115.610 115.700 -0.008 0.000 2.359 169 S HA -0.171 4.333 4.470 0.057 0.000 0.224 169 S C 1.979 176.495 174.600 -0.140 0.000 1.035 169 S CA 1.287 59.474 58.200 -0.022 0.000 1.018 169 S CB -0.226 62.935 63.200 -0.065 0.000 0.876 169 S HN 0.332 nan 8.310 nan 0.000 0.448 170 L N 1.031 122.110 121.223 -0.239 0.000 2.046 170 L HA -0.056 4.319 4.340 0.057 0.000 0.208 170 L C 3.005 179.722 176.870 -0.254 0.000 1.077 170 L CA 1.208 55.821 54.840 -0.379 0.000 0.747 170 L CB -0.815 41.037 42.059 -0.345 0.000 0.896 170 L HN 0.418 nan 8.230 nan 0.000 0.432 171 A N -0.729 121.968 122.820 -0.204 0.000 1.877 171 A HA -0.232 4.122 4.320 0.057 0.000 0.216 171 A C 2.178 179.651 177.584 -0.185 0.000 1.186 171 A CA 1.477 53.390 52.037 -0.206 0.000 0.620 171 A CB -0.778 18.071 19.000 -0.252 0.000 0.822 171 A HN 0.396 nan 8.150 nan 0.000 0.443 172 H N -1.655 117.371 119.070 -0.074 0.000 2.293 172 H HA -0.138 4.453 4.556 0.057 0.000 0.300 172 H C 2.127 177.444 175.328 -0.018 0.000 1.082 172 H CA 2.141 58.163 56.048 -0.043 0.000 1.308 172 H CB -0.506 29.230 29.762 -0.043 0.000 1.375 172 H HN 0.482 nan 8.280 nan 0.000 0.495 173 M N 0.869 120.521 119.600 0.086 0.000 2.089 173 M HA -0.164 4.351 4.480 0.057 0.000 0.257 173 M C 2.350 178.769 176.300 0.199 0.000 1.071 173 M CA 1.358 56.727 55.300 0.115 0.000 1.096 173 M CB -0.795 31.773 32.600 -0.053 0.000 1.330 173 M HN 0.144 nan 8.290 nan 0.000 0.403 174 L N -1.104 120.161 121.223 0.070 0.000 2.042 174 L HA -0.274 4.101 4.340 0.057 0.000 0.210 174 L C 2.569 179.518 176.870 0.132 0.000 1.076 174 L CA 1.573 56.479 54.840 0.110 0.000 0.749 174 L CB -0.687 41.376 42.059 0.006 0.000 0.893 174 L HN 0.319 nan 8.230 nan 0.000 0.432 175 R N -0.773 119.768 120.500 0.067 0.000 2.105 175 R HA -0.175 4.199 4.340 0.057 0.000 0.239 175 R C 2.608 178.937 176.300 0.047 0.000 1.135 175 R CA 1.526 57.655 56.100 0.048 0.000 0.967 175 R CB -0.416 29.905 30.300 0.034 0.000 0.861 175 R HN 0.209 nan 8.270 nan 0.000 0.442 176 S N -0.301 115.436 115.700 0.061 0.000 2.374 176 S HA -0.173 4.331 4.470 0.057 0.000 0.227 176 S C 1.164 175.630 174.600 -0.223 0.000 1.037 176 S CA 1.325 59.485 58.200 -0.067 0.000 1.024 176 S CB -0.119 63.045 63.200 -0.061 0.000 0.861 176 S HN 0.363 nan 8.310 nan 0.000 0.456 177 Y N 0.647 120.968 120.300 0.035 0.000 2.461 177 Y HA 0.335 4.920 4.550 0.058 0.000 0.277 177 Y C 1.728 177.604 175.900 -0.041 0.000 1.182 177 Y CA 0.006 58.118 58.100 0.021 0.000 1.276 177 Y CB -0.168 38.380 38.460 0.147 0.000 1.087 177 Y HN 0.342 nan 8.280 nan 0.000 0.519 178 G N -0.251 108.582 108.800 0.054 0.000 2.160 178 G HA2 -0.284 3.710 3.960 0.057 0.000 0.251 178 G HA3 -0.284 3.710 3.960 0.057 0.000 0.251 178 G C 0.832 175.763 174.900 0.052 0.000 1.008 178 G CA 0.581 45.694 45.100 0.022 0.000 0.724 178 G HN 0.287 nan 8.290 nan 0.000 0.514 179 V N -0.289 119.679 119.914 0.089 0.000 3.052 179 V HA 0.299 4.453 4.120 0.057 0.000 0.254 179 V C 1.444 177.564 176.094 0.043 0.000 1.100 179 V CA 1.180 63.525 62.300 0.074 0.000 1.112 179 V CB 0.067 31.944 31.823 0.089 0.000 0.738 179 V HN 0.425 nan 8.190 nan 0.000 0.469 180 L N -0.189 121.053 121.223 0.033 0.000 2.341 180 L HA 0.379 4.753 4.340 0.057 0.000 0.278 180 L C 0.567 177.445 176.870 0.013 0.000 1.005 180 L CA -0.413 54.435 54.840 0.014 0.000 0.818 180 L CB 2.164 44.216 42.059 -0.012 0.000 1.259 180 L HN 0.071 nan 8.230 nan 0.000 0.418 181 Q N 0.617 120.426 119.800 0.014 0.000 2.084 181 Q HA 0.030 4.404 4.340 0.057 0.000 0.194 181 Q C 0.222 176.228 176.000 0.010 0.000 0.969 181 Q CA 0.805 56.616 55.803 0.013 0.000 0.829 181 Q CB 0.141 28.889 28.738 0.017 0.000 0.904 181 Q HN 0.563 nan 8.270 nan 0.000 0.464 182 D N 0.530 120.937 120.400 0.012 0.000 2.169 182 D HA 0.041 4.715 4.640 0.057 0.000 0.253 182 D C 0.352 176.648 176.300 -0.006 0.000 1.257 182 D CA 0.402 54.408 54.000 0.010 0.000 0.976 182 D CB -0.094 40.719 40.800 0.021 0.000 1.195 182 D HN 0.192 nan 8.370 nan 0.000 0.534 183 S N -1.529 114.164 115.700 -0.011 0.000 2.652 183 S HA 0.543 5.047 4.470 0.057 0.000 0.270 183 S C 0.859 175.402 174.600 -0.094 0.000 1.243 183 S CA -0.197 57.983 58.200 -0.034 0.000 0.999 183 S CB 1.596 64.791 63.200 -0.009 0.000 0.973 183 S HN 0.445 nan 8.310 nan 0.000 0.544 184 A N 1.228 123.927 122.820 -0.202 0.000 1.873 184 A HA -0.064 4.290 4.320 0.057 0.000 0.215 184 A C 2.085 179.555 177.584 -0.190 0.000 1.186 184 A CA 1.745 53.579 52.037 -0.340 0.000 0.616 184 A CB -1.416 17.024 19.000 -0.932 0.000 0.823 184 A HN 1.089 nan 8.150 nan 0.000 0.442 185 E N 0.485 120.614 120.200 -0.118 0.000 2.110 185 E HA -0.237 4.147 4.350 0.057 0.000 0.193 185 E C 1.797 178.389 176.600 -0.014 0.000 0.988 185 E CA 1.793 58.169 56.400 -0.041 0.000 0.804 185 E CB -0.472 29.229 29.700 0.002 0.000 0.745 185 E HN 0.716 nan 8.360 nan 0.000 0.458 186 E N -0.179 120.012 120.200 -0.014 0.000 2.051 186 E HA -0.175 4.209 4.350 0.057 0.000 0.192 186 E C 1.798 178.395 176.600 -0.006 0.000 0.991 186 E CA 1.432 57.840 56.400 0.013 0.000 0.799 186 E CB -0.051 29.660 29.700 0.019 0.000 0.748 186 E HN 0.371 nan 8.360 nan 0.000 0.449 187 I N 0.271 120.815 120.570 -0.043 0.000 2.439 187 I HA -0.186 4.019 4.170 0.057 0.000 0.251 187 I C 2.236 178.281 176.117 -0.120 0.000 1.139 187 I CA 0.523 61.767 61.300 -0.093 0.000 1.438 187 I CB -0.301 37.657 38.000 -0.070 0.000 1.085 187 I HN 0.022 nan 8.210 nan 0.000 0.427 188 V N 0.758 120.635 119.914 -0.060 0.000 2.295 188 V HA -0.299 3.855 4.120 0.057 0.000 0.246 188 V C 2.715 178.840 176.094 0.052 0.000 1.049 188 V CA 1.901 64.206 62.300 0.007 0.000 1.024 188 V CB -1.219 30.595 31.823 -0.016 0.000 0.648 188 V HN 0.481 nan 8.190 nan 0.000 0.447 189 A N 0.485 123.341 122.820 0.060 0.000 1.883 189 A HA -0.155 4.200 4.320 0.057 0.000 0.217 189 A C 2.413 180.131 177.584 0.223 0.000 1.186 189 A CA 2.155 54.311 52.037 0.199 0.000 0.624 189 A CB -1.292 17.843 19.000 0.226 0.000 0.822 189 A HN 0.547 nan 8.150 nan 0.000 0.444 190 G N -2.172 106.639 108.800 0.018 0.000 2.422 190 G HA2 -0.222 3.772 3.960 0.057 0.000 0.218 190 G HA3 -0.222 3.772 3.960 0.057 0.000 0.218 190 G C 1.535 176.306 174.900 -0.214 0.000 1.140 190 G CA 1.238 46.289 45.100 -0.081 0.000 0.775 190 G HN 0.602 nan 8.290 nan 0.000 0.545 191 Y N 1.296 121.316 120.300 -0.467 0.000 2.263 191 Y HA -0.005 4.579 4.550 0.055 0.000 0.292 191 Y C 2.583 178.487 175.900 0.007 0.000 1.130 191 Y CA 0.989 58.969 58.100 -0.199 0.000 1.179 191 Y CB -0.134 38.223 38.460 -0.172 0.000 0.998 191 Y HN 0.027 nan 8.280 nan 0.000 0.532 192 V N 0.408 120.258 119.914 -0.108 0.000 2.809 192 V HA -0.183 3.972 4.120 0.057 0.000 0.256 192 V C 2.459 178.576 176.094 0.038 0.000 1.080 192 V CA 1.377 63.611 62.300 -0.111 0.000 1.102 192 V CB -1.283 30.525 31.823 -0.024 0.000 0.705 192 V HN 0.539 nan 8.190 nan 0.000 0.475 193 A N -0.386 122.497 122.820 0.105 0.000 1.903 193 A HA -0.174 4.180 4.320 0.057 0.000 0.213 193 A C 2.239 179.730 177.584 -0.155 0.000 1.185 193 A CA 1.287 53.271 52.037 -0.088 0.000 0.628 193 A CB -0.438 18.433 19.000 -0.215 0.000 0.830 193 A HN 0.515 nan 8.150 nan 0.000 0.446 194 Q N -0.278 119.489 119.800 -0.054 0.000 2.152 194 Q HA -0.241 4.133 4.340 0.057 0.000 0.206 194 Q C 1.764 177.705 176.000 -0.098 0.000 0.985 194 Q CA 2.249 58.038 55.803 -0.023 0.000 0.863 194 Q CB -0.409 28.407 28.738 0.131 0.000 0.904 194 Q HN 0.655 nan 8.270 nan 0.000 0.422 195 C N -0.111 119.073 119.300 -0.194 0.000 2.514 195 C HA 0.233 4.727 4.460 0.057 0.000 0.271 195 C C 2.370 177.290 174.990 -0.117 0.000 1.399 195 C CA 0.317 59.234 59.018 -0.168 0.000 1.765 195 C CB -0.840 26.738 27.740 -0.271 0.000 1.893 195 C HN 0.604 nan 8.230 nan 0.000 0.531 196 A N 0.193 122.923 122.820 -0.149 0.000 2.251 196 A HA 0.289 4.643 4.320 0.057 0.000 0.209 196 A C 0.832 178.285 177.584 -0.219 0.000 1.187 196 A CA 0.343 52.278 52.037 -0.170 0.000 0.823 196 A CB -0.249 18.624 19.000 -0.212 0.000 0.846 196 A HN 0.329 nan 8.150 nan 0.000 0.486 197 V N 1.065 120.861 119.914 -0.196 0.000 2.673 197 V HA 0.074 4.228 4.120 0.057 0.000 0.303 197 V C 0.173 176.147 176.094 -0.200 0.000 1.046 197 V CA 0.403 62.584 62.300 -0.197 0.000 1.126 197 V CB 0.707 32.439 31.823 -0.151 0.000 0.934 197 V HN 0.414 nan 8.190 nan 0.000 0.487 198 L N 6.433 127.524 121.223 -0.221 0.000 2.289 198 L HA 0.701 5.075 4.340 0.057 0.000 0.285 198 L C -0.117 176.551 176.870 -0.337 0.000 1.049 198 L CA -0.252 54.421 54.840 -0.278 0.000 0.804 198 L CB 1.543 43.470 42.059 -0.220 0.000 1.195 198 L HN 0.645 nan 8.230 nan 0.000 0.428 199 V N -0.664 118.925 119.914 -0.543 0.000 3.160 199 V HA 0.860 5.014 4.120 0.057 0.000 0.310 199 V C -0.193 175.442 176.094 -0.766 0.000 1.181 199 V CA -0.590 61.392 62.300 -0.530 0.000 1.047 199 V CB 1.994 33.555 31.823 -0.437 0.000 1.068 199 V HN 0.750 nan 8.190 nan 0.000 0.441 200 T N -1.568 112.718 114.554 -0.447 0.000 2.940 200 T HA 0.558 4.942 4.350 0.057 0.000 0.288 200 T C 0.977 175.625 174.700 -0.087 0.000 1.033 200 T CA 0.001 61.926 62.100 -0.293 0.000 1.033 200 T CB 1.452 70.241 68.868 -0.132 0.000 1.079 200 T HN 1.066 nan 8.240 nan 0.000 0.496 201 V N 1.261 121.269 119.914 0.157 0.000 2.527 201 V HA -0.208 3.946 4.120 0.057 0.000 0.255 201 V C 2.555 178.730 176.094 0.136 0.000 1.081 201 V CA 1.761 64.216 62.300 0.259 0.000 1.092 201 V CB -1.225 30.776 31.823 0.297 0.000 0.673 201 V HN 0.888 nan 8.190 nan 0.000 0.470 202 K N -0.084 120.356 120.400 0.066 0.000 2.031 202 K HA -0.109 4.246 4.320 0.057 0.000 0.205 202 K C 1.993 178.601 176.600 0.013 0.000 1.049 202 K CA 1.416 57.726 56.287 0.038 0.000 0.939 202 K CB -0.314 32.196 32.500 0.016 0.000 0.717 202 K HN 0.487 nan 8.250 nan 0.000 0.438 203 D N 1.486 121.869 120.400 -0.028 0.000 2.104 203 D HA -0.185 4.489 4.640 0.057 0.000 0.194 203 D C 2.044 178.328 176.300 -0.026 0.000 0.994 203 D CA 1.147 55.114 54.000 -0.054 0.000 0.830 203 D CB -0.255 40.473 40.800 -0.119 0.000 0.959 203 D HN 0.123 nan 8.370 nan 0.000 0.452 204 L N 0.920 122.151 121.223 0.014 0.000 2.043 204 L HA -0.220 4.154 4.340 0.057 0.000 0.212 204 L C 2.647 179.582 176.870 0.109 0.000 1.075 204 L CA 1.230 56.128 54.840 0.098 0.000 0.752 204 L CB -0.442 41.723 42.059 0.176 0.000 0.891 204 L HN -0.005 nan 8.230 nan 0.000 0.432 205 A N -0.688 122.185 122.820 0.089 0.000 1.933 205 A HA -0.120 4.234 4.320 0.057 0.000 0.218 205 A C 2.275 179.883 177.584 0.040 0.000 1.175 205 A CA 1.629 53.715 52.037 0.081 0.000 0.628 205 A CB -0.599 18.450 19.000 0.080 0.000 0.814 205 A HN 0.227 nan 8.150 nan 0.000 0.444 206 V N -0.258 119.660 119.914 0.007 0.000 2.488 206 V HA -0.227 3.927 4.120 0.057 0.000 0.246 206 V C 2.556 178.593 176.094 -0.096 0.000 1.046 206 V CA 1.933 64.201 62.300 -0.053 0.000 1.053 206 V CB -0.652 31.152 31.823 -0.032 0.000 0.679 206 V HN 0.562 nan 8.190 nan 0.000 0.458 207 M N 0.414 119.990 119.600 -0.040 0.000 2.099 207 M HA -0.007 4.507 4.480 0.057 0.000 0.262 207 M C 2.355 178.747 176.300 0.153 0.000 1.067 207 M CA 2.068 57.356 55.300 -0.021 0.000 1.124 207 M CB -0.937 31.581 32.600 -0.137 0.000 1.353 207 M HN 0.429 nan 8.290 nan 0.000 0.410 208 G N 0.236 109.140 108.800 0.174 0.000 2.450 208 G HA2 -0.143 3.851 3.960 0.057 0.000 0.220 208 G HA3 -0.143 3.851 3.960 0.057 0.000 0.220 208 G C 1.640 176.587 174.900 0.079 0.000 1.130 208 G CA 1.022 46.215 45.100 0.155 0.000 0.760 208 G HN 0.540 nan 8.290 nan 0.000 0.557 209 A N -0.122 122.713 122.820 0.026 0.000 1.969 209 A HA -0.031 4.323 4.320 0.057 0.000 0.218 209 A C 2.556 180.114 177.584 -0.043 0.000 1.169 209 A CA 1.667 53.693 52.037 -0.018 0.000 0.635 209 A CB -0.831 18.136 19.000 -0.056 0.000 0.810 209 A HN 0.427 nan 8.150 nan 0.000 0.445 210 C N -0.610 118.649 119.300 -0.069 0.000 2.432 210 C HA -0.060 4.435 4.460 0.057 0.000 0.277 210 C C 2.595 177.596 174.990 0.017 0.000 1.249 210 C CA 1.011 59.993 59.018 -0.060 0.000 1.725 210 C CB -1.513 26.195 27.740 -0.054 0.000 2.028 210 C HN 0.634 nan 8.230 nan 0.000 0.477 211 L N 1.278 122.537 121.223 0.060 0.000 2.093 211 L HA -0.103 4.271 4.340 0.057 0.000 0.208 211 L C 2.900 179.792 176.870 0.037 0.000 1.085 211 L CA 1.431 56.305 54.840 0.057 0.000 0.755 211 L CB -0.910 41.187 42.059 0.063 0.000 0.904 211 L HN 0.320 nan 8.230 nan 0.000 0.435 212 A N 0.467 123.306 122.820 0.033 0.000 1.908 212 A HA -0.223 4.131 4.320 0.057 0.000 0.218 212 A C 2.374 179.972 177.584 0.024 0.000 1.181 212 A CA 2.318 54.372 52.037 0.029 0.000 0.627 212 A CB -0.957 18.059 19.000 0.027 0.000 0.818 212 A HN 0.503 nan 8.150 nan 0.000 0.445 213 T N -4.154 110.410 114.554 0.017 0.000 3.148 213 T HA 0.392 4.776 4.350 0.057 0.000 0.253 213 T C 1.190 175.904 174.700 0.023 0.000 1.134 213 T CA 1.096 63.207 62.100 0.018 0.000 1.051 213 T CB -0.158 68.717 68.868 0.012 0.000 0.959 213 T HN 1.819 nan 8.240 nan 0.000 0.525 214 G N 0.055 108.871 108.800 0.026 0.000 2.130 214 G HA2 0.205 4.199 3.960 0.057 0.000 0.216 214 G HA3 0.205 4.199 3.960 0.057 0.000 0.216 214 G C 0.924 175.843 174.900 0.032 0.000 0.999 214 G CA 0.153 45.270 45.100 0.029 0.000 0.686 214 G HN 1.764 nan 8.290 nan 0.000 0.515 215 G N -1.395 107.424 108.800 0.032 0.000 2.179 215 G HA2 -0.167 3.828 3.960 0.057 0.000 0.220 215 G HA3 -0.167 3.828 3.960 0.057 0.000 0.220 215 G C 0.267 175.192 174.900 0.041 0.000 0.990 215 G CA 0.165 45.288 45.100 0.038 0.000 0.646 215 G HN 1.270 nan 8.290 nan 0.000 0.517 216 I N 1.901 122.491 120.570 0.034 0.000 2.331 216 I HA 0.289 4.493 4.170 0.057 0.000 0.292 216 I C 0.646 176.789 176.117 0.043 0.000 0.998 216 I CA -1.037 60.291 61.300 0.048 0.000 1.267 216 I CB 1.054 39.078 38.000 0.040 0.000 1.386 216 I HN 0.078 nan 8.210 nan 0.000 0.476 217 H N 9.107 128.184 119.070 0.012 0.000 2.767 217 H HA 0.140 4.733 4.556 0.061 0.000 0.316 217 H C -1.724 173.607 175.328 0.006 0.000 1.059 217 H CA -1.666 54.386 56.048 0.007 0.000 1.461 217 H CB 1.645 31.404 29.762 -0.004 0.000 1.475 217 H HN 0.374 nan 8.280 nan 0.000 0.531 218 P HA -0.080 nan 4.420 nan 0.000 0.229 218 P C 1.058 178.448 177.300 0.150 0.000 1.160 218 P CA 0.680 63.816 63.100 0.061 0.000 0.777 218 P CB 0.419 32.105 31.700 -0.023 0.000 0.814 219 M N -0.641 119.181 119.600 0.370 0.000 2.502 219 M HA 0.094 4.608 4.480 0.057 0.000 0.243 219 M C 1.441 177.785 176.300 0.073 0.000 1.130 219 M CA 1.218 56.638 55.300 0.200 0.000 1.055 219 M CB -0.888 31.835 32.600 0.206 0.000 1.457 219 M HN 0.114 nan 8.290 nan 0.000 0.488 220 T N -5.560 109.045 114.554 0.085 0.000 3.074 220 T HA 0.345 4.729 4.350 0.057 0.000 0.258 220 T C 1.354 176.072 174.700 0.031 0.000 0.891 220 T CA 0.835 62.935 62.100 0.001 0.000 0.867 220 T CB 0.455 69.266 68.868 -0.094 0.000 1.261 220 T HN 0.385 nan 8.240 nan 0.000 0.537 221 G N 1.776 110.622 108.800 0.075 0.000 2.159 221 G HA2 -0.259 3.735 3.960 0.057 0.000 0.256 221 G HA3 -0.259 3.735 3.960 0.057 0.000 0.256 221 G C -0.176 174.755 174.900 0.051 0.000 0.977 221 G CA 0.377 45.512 45.100 0.058 0.000 0.652 221 G HN 0.982 nan 8.290 nan 0.000 0.531 222 E N 0.428 120.661 120.200 0.056 0.000 2.229 222 E HA 0.454 4.839 4.350 0.057 0.000 0.283 222 E C 0.705 177.344 176.600 0.064 0.000 1.030 222 E CA -0.924 55.500 56.400 0.041 0.000 0.836 222 E CB 0.410 30.116 29.700 0.010 0.000 1.068 222 E HN 0.370 nan 8.360 nan 0.000 0.401 223 R N 5.011 125.538 120.500 0.046 0.000 2.421 223 R HA 0.017 4.391 4.340 0.057 0.000 0.305 223 R C 0.689 177.017 176.300 0.048 0.000 1.039 223 R CA -0.117 56.011 56.100 0.047 0.000 1.003 223 R CB 0.459 30.779 30.300 0.035 0.000 0.959 223 R HN 0.681 nan 8.270 nan 0.000 0.427 224 M N 4.062 123.699 119.600 0.061 0.000 2.552 224 M HA 0.177 4.691 4.480 0.057 0.000 0.264 224 M C 0.062 176.387 176.300 0.042 0.000 1.159 224 M CA 0.807 56.141 55.300 0.057 0.000 1.176 224 M CB -0.307 32.343 32.600 0.083 0.000 1.327 224 M HN 0.461 nan 8.290 nan 0.000 0.481 225 L N -0.780 120.469 121.223 0.043 0.000 2.350 225 L HA 0.493 4.867 4.340 0.057 0.000 0.260 225 L C -2.455 174.436 176.870 0.036 0.000 1.015 225 L CA -1.937 52.924 54.840 0.035 0.000 0.821 225 L CB 2.002 44.083 42.059 0.038 0.000 1.370 225 L HN -0.180 nan 8.230 nan 0.000 0.416 226 P HA 0.098 nan 4.420 nan 0.000 0.275 226 P C 0.304 177.632 177.300 0.047 0.000 1.228 226 P CA -0.312 62.814 63.100 0.044 0.000 0.786 226 P CB 1.050 32.785 31.700 0.058 0.000 0.927 227 S N 2.836 118.560 115.700 0.041 0.000 2.383 227 S HA -0.164 4.340 4.470 0.057 0.000 0.229 227 S C 1.826 176.453 174.600 0.045 0.000 1.030 227 S CA 1.040 59.263 58.200 0.037 0.000 1.002 227 S CB -0.946 62.272 63.200 0.029 0.000 0.829 227 S HN 0.330 nan 8.310 nan 0.000 0.467 228 I N 1.581 122.184 120.570 0.056 0.000 2.394 228 I HA -0.051 4.153 4.170 0.057 0.000 0.251 228 I C 2.246 178.472 176.117 0.182 0.000 1.136 228 I CA 0.831 62.172 61.300 0.069 0.000 1.425 228 I CB -0.755 37.262 38.000 0.027 0.000 1.079 228 I HN 0.249 nan 8.210 nan 0.000 0.425 229 V N 0.781 120.800 119.914 0.174 0.000 2.379 229 V HA -0.099 4.055 4.120 0.057 0.000 0.243 229 V C 2.727 178.833 176.094 0.020 0.000 1.035 229 V CA 1.363 63.732 62.300 0.115 0.000 1.035 229 V CB -0.937 30.887 31.823 0.000 0.000 0.673 229 V HN 0.417 nan 8.190 nan 0.000 0.457 230 A N -0.010 122.826 122.820 0.027 0.000 1.940 230 A HA -0.264 4.090 4.320 0.057 0.000 0.219 230 A C 2.374 179.970 177.584 0.020 0.000 1.176 230 A CA 2.115 54.162 52.037 0.017 0.000 0.631 230 A CB -0.555 18.464 19.000 0.031 0.000 0.814 230 A HN 0.465 nan 8.150 nan 0.000 0.446 231 R N -0.795 119.728 120.500 0.038 0.000 2.075 231 R HA -0.206 4.168 4.340 0.057 0.000 0.230 231 R C 2.465 178.790 176.300 0.043 0.000 1.140 231 R CA 1.943 58.065 56.100 0.037 0.000 0.928 231 R CB -0.301 30.020 30.300 0.034 0.000 0.834 231 R HN 0.441 nan 8.270 nan 0.000 0.429 232 R N 0.353 120.895 120.500 0.069 0.000 2.112 232 R HA -0.152 4.222 4.340 0.057 0.000 0.242 232 R C 2.047 178.370 176.300 0.039 0.000 1.137 232 R CA 2.206 58.353 56.100 0.078 0.000 0.944 232 R CB -0.977 29.410 30.300 0.145 0.000 0.857 232 R HN 0.190 nan 8.270 nan 0.000 0.435 233 V N -0.214 119.674 119.914 -0.044 0.000 2.324 233 V HA -0.257 3.897 4.120 0.057 0.000 0.250 233 V C 2.324 178.437 176.094 0.031 0.000 1.060 233 V CA 1.993 64.287 62.300 -0.010 0.000 1.042 233 V CB -0.491 31.287 31.823 -0.076 0.000 0.650 233 V HN 0.258 nan 8.190 nan 0.000 0.450 234 V N -0.270 119.653 119.914 0.016 0.000 2.626 234 V HA -0.192 3.962 4.120 0.057 0.000 0.252 234 V C 2.476 178.592 176.094 0.036 0.000 1.067 234 V CA 1.977 64.288 62.300 0.019 0.000 1.081 234 V CB -0.525 31.312 31.823 0.023 0.000 0.686 234 V HN 0.557 nan 8.190 nan 0.000 0.468 235 S N 0.155 115.885 115.700 0.051 0.000 2.368 235 S HA -0.137 4.367 4.470 0.057 0.000 0.225 235 S C 1.944 176.581 174.600 0.061 0.000 1.030 235 S CA 1.460 59.695 58.200 0.057 0.000 0.999 235 S CB -0.148 63.092 63.200 0.066 0.000 0.844 235 S HN 0.419 nan 8.310 nan 0.000 0.459 236 V N 1.467 121.435 119.914 0.090 0.000 2.871 236 V HA 0.016 4.170 4.120 0.057 0.000 0.256 236 V C 2.025 178.119 176.094 0.001 0.000 1.082 236 V CA 1.101 63.444 62.300 0.073 0.000 1.105 236 V CB -0.591 31.332 31.823 0.168 0.000 0.713 236 V HN 0.441 nan 8.190 nan 0.000 0.473 237 M N -0.548 119.050 119.600 -0.003 0.000 2.156 237 M HA -0.126 4.389 4.480 0.057 0.000 0.264 237 M C 2.275 178.541 176.300 -0.056 0.000 1.067 237 M CA 1.767 57.031 55.300 -0.060 0.000 1.131 237 M CB -0.335 32.235 32.600 -0.050 0.000 1.368 237 M HN 0.332 nan 8.290 nan 0.000 0.416 238 T N 0.089 114.645 114.554 0.004 0.000 2.701 238 T HA -0.109 4.275 4.350 0.057 0.000 0.263 238 T C 1.866 176.584 174.700 0.030 0.000 1.040 238 T CA 1.916 64.043 62.100 0.045 0.000 1.147 238 T CB -0.330 68.578 68.868 0.066 0.000 0.865 238 T HN 0.534 nan 8.240 nan 0.000 0.426 239 S N 0.698 116.409 115.700 0.017 0.000 2.428 239 S HA 0.024 4.528 4.470 0.057 0.000 0.230 239 S C 1.813 176.397 174.600 -0.026 0.000 1.014 239 S CA 1.076 59.283 58.200 0.012 0.000 0.957 239 S CB -0.090 63.122 63.200 0.020 0.000 0.784 239 S HN 0.325 nan 8.310 nan 0.000 0.499 240 S N -0.281 115.372 115.700 -0.078 0.000 2.728 240 S HA 0.379 4.883 4.470 0.057 0.000 0.257 240 S C 1.752 176.162 174.600 -0.318 0.000 1.060 240 S CA -0.041 58.071 58.200 -0.146 0.000 1.126 240 S CB 0.225 63.355 63.200 -0.117 0.000 1.099 240 S HN 0.602 nan 8.310 nan 0.000 0.617 241 G N 2.434 111.054 108.800 -0.300 0.000 2.505 241 G HA2 -0.196 3.798 3.960 0.057 0.000 0.220 241 G HA3 -0.196 3.798 3.960 0.057 0.000 0.220 241 G C 1.045 175.548 174.900 -0.661 0.000 1.145 241 G CA 0.957 45.798 45.100 -0.432 0.000 0.761 241 G HN 0.376 nan 8.290 nan 0.000 0.571 242 M N 0.133 119.415 119.600 -0.530 0.000 2.493 242 M HA 0.321 4.835 4.480 0.057 0.000 0.244 242 M C 0.254 176.466 176.300 -0.146 0.000 1.182 242 M CA -1.018 54.023 55.300 -0.431 0.000 0.981 242 M CB -1.326 31.011 32.600 -0.438 0.000 1.551 242 M HN 0.400 nan 8.290 nan 0.000 0.476 243 Y N -0.585 119.665 120.300 -0.084 0.000 2.877 243 Y HA -0.432 4.156 4.550 0.064 0.000 0.467 243 Y C 1.343 177.230 175.900 -0.022 0.000 1.184 243 Y CA 1.327 59.399 58.100 -0.046 0.000 2.567 243 Y CB -1.445 36.990 38.460 -0.041 0.000 1.217 243 Y HN 0.159 nan 8.280 nan 0.000 0.629 244 D N 0.332 120.856 120.400 0.207 0.000 2.371 244 D HA 0.155 4.829 4.640 0.057 0.000 0.221 244 D C 1.292 177.649 176.300 0.095 0.000 0.986 244 D CA 1.134 55.197 54.000 0.106 0.000 0.899 244 D CB -0.244 40.598 40.800 0.070 0.000 0.902 244 D HN 0.513 nan 8.370 nan 0.000 0.530 245 A N -0.203 122.687 122.820 0.117 0.000 2.460 245 A HA 0.491 4.845 4.320 0.057 0.000 0.258 245 A C 1.929 179.601 177.584 0.146 0.000 1.300 245 A CA 0.455 52.565 52.037 0.121 0.000 0.913 245 A CB 0.149 19.227 19.000 0.130 0.000 1.031 245 A HN 0.101 nan 8.150 nan 0.000 0.512 246 A N -0.126 122.759 122.820 0.107 0.000 1.969 246 A HA 0.149 4.503 4.320 0.057 0.000 0.218 246 A C 2.208 179.894 177.584 0.170 0.000 1.169 246 A CA 1.757 53.867 52.037 0.122 0.000 0.635 246 A CB -0.896 18.132 19.000 0.047 0.000 0.810 246 A HN 0.669 nan 8.150 nan 0.000 0.445 247 G N -0.975 107.899 108.800 0.123 0.000 2.421 247 G HA2 -0.263 3.731 3.960 0.057 0.000 0.216 247 G HA3 -0.263 3.731 3.960 0.057 0.000 0.216 247 G C 1.627 176.601 174.900 0.124 0.000 1.171 247 G CA 1.038 46.202 45.100 0.108 0.000 0.775 247 G HN 0.495 nan 8.290 nan 0.000 0.543 248 Q N -0.418 119.461 119.800 0.133 0.000 2.167 248 Q HA -0.106 4.268 4.340 0.057 0.000 0.202 248 Q C 2.129 178.227 176.000 0.163 0.000 0.970 248 Q CA 1.016 56.895 55.803 0.126 0.000 0.855 248 Q CB -0.390 28.419 28.738 0.118 0.000 0.911 248 Q HN 0.728 nan 8.270 nan 0.000 0.438 249 W N 0.779 122.102 121.300 0.037 0.000 2.453 249 W HA -0.112 4.573 4.660 0.043 0.000 0.289 249 W C 1.579 178.117 176.519 0.033 0.000 1.215 249 W CA 0.457 57.820 57.345 0.030 0.000 1.297 249 W CB -0.249 29.221 29.460 0.015 0.000 1.113 249 W HN 0.168 nan 8.180 nan 0.000 0.551 250 L N 1.694 123.040 121.223 0.205 0.000 2.201 250 L HA -0.087 4.287 4.340 0.057 0.000 0.212 250 L C 2.105 179.063 176.870 0.147 0.000 1.105 250 L CA 2.190 57.111 54.840 0.134 0.000 0.775 250 L CB -1.189 40.973 42.059 0.171 0.000 0.913 250 L HN 0.025 nan 8.230 nan 0.000 0.440 251 A N -0.700 122.189 122.820 0.115 0.000 1.887 251 A HA -0.110 4.244 4.320 0.057 0.000 0.212 251 A C 1.785 179.447 177.584 0.130 0.000 1.198 251 A CA 0.969 53.078 52.037 0.120 0.000 0.628 251 A CB -0.405 18.626 19.000 0.052 0.000 0.847 251 A HN 0.374 nan 8.150 nan 0.000 0.449 252 D N -0.932 119.471 120.400 0.005 0.000 2.219 252 D HA -0.012 4.663 4.640 0.057 0.000 0.205 252 D C 1.643 177.837 176.300 -0.177 0.000 0.970 252 D CA 1.383 55.343 54.000 -0.066 0.000 0.851 252 D CB 0.329 41.075 40.800 -0.090 0.000 0.943 252 D HN 0.253 nan 8.370 nan 0.000 0.488 253 V N -2.274 117.393 119.914 -0.412 0.000 3.102 253 V HA 0.359 4.513 4.120 0.057 0.000 0.225 253 V C 1.708 177.248 176.094 -0.922 0.000 1.301 253 V CA 0.559 62.461 62.300 -0.664 0.000 1.308 253 V CB 0.319 31.355 31.823 -1.311 0.000 1.129 253 V HN 0.190 nan 8.190 nan 0.000 0.502 254 G N 1.678 109.912 108.800 -0.945 0.000 2.176 254 G HA2 -0.230 3.764 3.960 0.057 0.000 0.253 254 G HA3 -0.230 3.764 3.960 0.057 0.000 0.253 254 G C 0.292 174.949 174.900 -0.405 0.000 0.979 254 G CA 0.274 44.733 45.100 -1.067 0.000 0.641 254 G HN 0.891 nan 8.290 nan 0.000 0.530 255 I N -1.087 119.343 120.570 -0.233 0.000 2.328 255 I HA 0.630 4.834 4.170 0.057 0.000 0.287 255 I C -2.563 173.725 176.117 0.285 0.000 1.012 255 I CA -2.916 58.408 61.300 0.039 0.000 1.195 255 I CB 1.664 39.706 38.000 0.071 0.000 1.350 255 I HN -0.201 nan 8.210 nan 0.000 0.464 256 P HA 0.206 nan 4.420 nan 0.000 0.262 256 P C -0.663 176.719 177.300 0.136 0.000 1.199 256 P CA 0.297 63.491 63.100 0.157 0.000 0.763 256 P CB 0.769 32.516 31.700 0.077 0.000 0.790 257 A N 2.833 125.691 122.820 0.064 0.000 2.589 257 A HA 0.686 5.041 4.320 0.057 0.000 0.296 257 A C -1.270 176.197 177.584 -0.195 0.000 1.062 257 A CA -0.609 51.418 52.037 -0.016 0.000 0.686 257 A CB 1.488 20.559 19.000 0.119 0.000 1.282 257 A HN 0.306 nan 8.150 nan 0.000 0.404 258 K N 0.454 120.771 120.400 -0.137 0.000 2.316 258 K HA 0.719 5.073 4.320 0.057 0.000 0.251 258 K C -0.295 176.251 176.600 -0.089 0.000 0.934 258 K CA -0.095 56.093 56.287 -0.166 0.000 0.802 258 K CB 1.878 34.299 32.500 -0.131 0.000 1.171 258 K HN 0.856 nan 8.250 nan 0.000 0.426 259 S N 1.640 117.285 115.700 -0.092 0.000 2.638 259 S HA 0.831 5.335 4.470 0.057 0.000 0.298 259 S C -0.453 174.176 174.600 0.048 0.000 1.111 259 S CA -0.415 57.775 58.200 -0.018 0.000 1.027 259 S CB 1.012 64.181 63.200 -0.052 0.000 1.064 259 S HN 0.709 nan 8.310 nan 0.000 0.525 260 G N 0.648 109.494 108.800 0.077 0.000 2.448 260 G HA2 0.479 4.473 3.960 0.057 0.000 0.324 260 G HA3 0.479 4.473 3.960 0.057 0.000 0.324 260 G C 0.698 175.637 174.900 0.066 0.000 1.203 260 G CA -0.376 44.787 45.100 0.105 0.000 0.954 260 G HN 1.286 nan 8.290 nan 0.000 0.480 261 V N -0.684 119.269 119.914 0.064 0.000 3.444 261 V HA 0.202 4.356 4.120 0.057 0.000 0.271 261 V C 2.016 178.097 176.094 -0.022 0.000 1.188 261 V CA 1.756 64.057 62.300 0.002 0.000 1.168 261 V CB -0.333 31.477 31.823 -0.021 0.000 0.810 261 V HN 0.781 nan 8.190 nan 0.000 0.500 262 A N 0.036 122.883 122.820 0.044 0.000 2.178 262 A HA 0.550 4.904 4.320 0.057 0.000 0.211 262 A C 2.031 179.639 177.584 0.039 0.000 1.157 262 A CA 0.986 53.071 52.037 0.081 0.000 0.780 262 A CB -0.225 18.908 19.000 0.220 0.000 0.828 262 A HN 1.529 nan 8.150 nan 0.000 0.476 263 G N -2.227 106.547 108.800 -0.042 0.000 2.229 263 G HA2 0.033 4.027 3.960 0.057 0.000 0.189 263 G HA3 0.033 4.027 3.960 0.057 0.000 0.189 263 G C 0.638 175.440 174.900 -0.163 0.000 1.000 263 G CA 0.030 45.051 45.100 -0.131 0.000 0.663 263 G HN 1.273 nan 8.290 nan 0.000 0.493 264 G N -0.607 108.051 108.800 -0.237 0.000 2.448 264 G HA2 0.667 4.661 3.960 0.057 0.000 0.285 264 G HA3 0.667 4.661 3.960 0.057 0.000 0.285 264 G C -0.578 174.395 174.900 0.121 0.000 1.176 264 G CA 0.089 45.137 45.100 -0.087 0.000 0.852 264 G HN 1.043 nan 8.290 nan 0.000 0.530 265 V N 2.313 122.331 119.914 0.174 0.000 2.686 265 V HA 0.420 4.574 4.120 0.057 0.000 0.306 265 V C -0.262 175.938 176.094 0.177 0.000 1.065 265 V CA -0.815 61.569 62.300 0.140 0.000 0.894 265 V CB 1.684 33.577 31.823 0.117 0.000 1.004 265 V HN 0.730 nan 8.190 nan 0.000 0.424 266 L N 3.629 124.937 121.223 0.140 0.000 2.325 266 L HA 0.979 5.353 4.340 0.057 0.000 0.278 266 L C 0.154 177.093 176.870 0.116 0.000 1.023 266 L CA 0.022 54.950 54.840 0.147 0.000 0.811 266 L CB 1.760 43.900 42.059 0.134 0.000 1.249 266 L HN 0.841 nan 8.230 nan 0.000 0.431 267 G N 2.623 111.501 108.800 0.130 0.000 2.667 267 G HA2 0.740 4.734 3.960 0.057 0.000 0.298 267 G HA3 0.740 4.734 3.960 0.057 0.000 0.298 267 G C -1.786 173.176 174.900 0.104 0.000 1.377 267 G CA -0.265 44.912 45.100 0.129 0.000 0.964 267 G HN 0.866 nan 8.290 nan 0.000 0.493 268 A N 1.303 124.174 122.820 0.086 0.000 2.667 268 A HA 0.539 4.894 4.320 0.057 0.000 0.291 268 A C -1.366 176.252 177.584 0.057 0.000 1.123 268 A CA -0.455 51.622 52.037 0.066 0.000 0.832 268 A CB 1.055 20.087 19.000 0.053 0.000 1.396 268 A HN 1.151 nan 8.150 nan 0.000 0.401 269 L N 3.930 125.184 121.223 0.052 0.000 2.259 269 L HA 0.518 4.892 4.340 0.057 0.000 0.288 269 L C -2.433 174.458 176.870 0.035 0.000 1.051 269 L CA -1.835 53.029 54.840 0.040 0.000 0.824 269 L CB 0.585 42.664 42.059 0.033 0.000 1.206 269 L HN 0.325 nan 8.230 nan 0.000 0.429 270 P HA 0.061 nan 4.420 nan 0.000 0.252 270 P C 0.730 178.047 177.300 0.029 0.000 1.147 270 P CA 1.294 64.413 63.100 0.031 0.000 0.779 270 P CB 0.188 31.907 31.700 0.033 0.000 0.733 271 G N 3.325 112.141 108.800 0.026 0.000 2.148 271 G HA2 -0.319 3.675 3.960 0.057 0.000 0.254 271 G HA3 -0.319 3.675 3.960 0.057 0.000 0.254 271 G C 0.848 175.759 174.900 0.018 0.000 0.981 271 G CA 0.405 45.518 45.100 0.023 0.000 0.670 271 G HN 0.556 nan 8.290 nan 0.000 0.528 272 R N -2.086 118.425 120.500 0.018 0.000 2.716 272 R HA 0.607 4.981 4.340 0.057 0.000 0.186 272 R C 0.023 176.330 176.300 0.010 0.000 0.830 272 R CA 0.636 56.742 56.100 0.010 0.000 1.059 272 R CB 1.337 31.642 30.300 0.008 0.000 1.531 272 R HN 0.706 nan 8.270 nan 0.000 0.633 273 V N 0.239 120.167 119.914 0.022 0.000 3.036 273 V HA 0.560 4.714 4.120 0.057 0.000 0.280 273 V C -1.632 174.490 176.094 0.047 0.000 1.497 273 V CA -0.741 61.578 62.300 0.032 0.000 0.982 273 V CB 2.009 33.850 31.823 0.031 0.000 1.171 273 V HN 0.312 nan 8.190 nan 0.000 0.444 274 G N 4.955 113.785 108.800 0.050 0.000 2.367 274 G HA2 0.737 4.731 3.960 0.057 0.000 0.314 274 G HA3 0.737 4.731 3.960 0.057 0.000 0.314 274 G C -0.995 173.957 174.900 0.087 0.000 1.130 274 G CA -0.479 44.660 45.100 0.064 0.000 0.864 274 G HN 0.728 nan 8.290 nan 0.000 0.486 275 I N 0.532 121.168 120.570 0.110 0.000 2.785 275 I HA 0.706 4.910 4.170 0.057 0.000 0.302 275 I C 0.342 176.550 176.117 0.151 0.000 1.069 275 I CA -0.995 60.384 61.300 0.132 0.000 1.045 275 I CB 2.840 40.928 38.000 0.147 0.000 1.236 275 I HN 0.632 nan 8.210 nan 0.000 0.429 276 G N 3.385 112.283 108.800 0.164 0.000 2.740 276 G HA2 0.678 4.673 3.960 0.057 0.000 0.296 276 G HA3 0.678 4.673 3.960 0.057 0.000 0.296 276 G C -1.627 173.405 174.900 0.221 0.000 1.439 276 G CA -0.342 44.876 45.100 0.197 0.000 1.066 276 G HN 0.343 nan 8.290 nan 0.000 0.527 277 V N 1.477 121.546 119.914 0.258 0.000 3.007 277 V HA 0.787 4.941 4.120 0.057 0.000 0.311 277 V C -1.464 174.821 176.094 0.319 0.000 1.120 277 V CA -0.871 61.596 62.300 0.279 0.000 0.980 277 V CB 2.176 34.149 31.823 0.250 0.000 1.033 277 V HN 0.803 nan 8.190 nan 0.000 0.429 278 F N 2.467 122.497 119.950 0.132 0.000 2.607 278 F HA 0.758 5.318 4.527 0.055 0.000 0.322 278 F C -0.492 175.317 175.800 0.016 0.000 1.176 278 F CA -0.455 57.493 58.000 -0.087 0.000 0.977 278 F CB 2.002 40.941 39.000 -0.102 0.000 1.242 278 F HN 0.438 nan 8.300 nan 0.000 0.465 279 S N 7.939 123.229 115.700 -0.683 0.000 2.357 279 S HA 0.352 4.856 4.470 0.057 0.000 0.209 279 S C -2.382 171.868 174.600 -0.584 0.000 0.981 279 S CA -0.784 56.974 58.200 -0.737 0.000 1.106 279 S CB 0.952 63.754 63.200 -0.663 0.000 1.266 279 S HN 0.400 nan 8.310 nan 0.000 0.410 280 P HA -0.205 nan 4.420 nan 0.000 0.225 280 P C -0.051 177.118 177.300 -0.218 0.000 1.154 280 P CA 1.464 64.376 63.100 -0.314 0.000 0.933 280 P CB 0.012 31.562 31.700 -0.250 0.000 0.790 281 R N 0.023 120.387 120.500 -0.227 0.000 2.522 281 R HA 0.176 4.550 4.340 0.057 0.000 0.284 281 R C 0.149 176.355 176.300 -0.156 0.000 1.032 281 R CA 0.004 56.002 56.100 -0.171 0.000 1.049 281 R CB -0.217 29.985 30.300 -0.163 0.000 0.956 281 R HN 0.202 nan 8.270 nan 0.000 0.422 282 L N 2.745 123.898 121.223 -0.117 0.000 2.334 282 L HA 0.261 4.635 4.340 0.057 0.000 0.275 282 L C 0.474 177.303 176.870 -0.069 0.000 1.036 282 L CA -0.942 53.844 54.840 -0.089 0.000 0.807 282 L CB 1.375 43.388 42.059 -0.077 0.000 1.231 282 L HN 0.678 nan 8.230 nan 0.000 0.438 283 D N -0.277 120.093 120.400 -0.049 0.000 2.403 283 D HA -0.050 4.625 4.640 0.057 0.000 0.278 283 D C 0.765 177.052 176.300 -0.021 0.000 1.230 283 D CA -0.391 53.589 54.000 -0.033 0.000 1.062 283 D CB 0.384 41.175 40.800 -0.016 0.000 1.119 283 D HN 0.621 nan 8.370 nan 0.000 0.557 284 E N -1.397 118.796 120.200 -0.011 0.000 2.418 284 E HA -0.090 4.295 4.350 0.057 0.000 0.197 284 E C 1.363 177.960 176.600 -0.005 0.000 1.026 284 E CA 0.635 57.031 56.400 -0.007 0.000 0.862 284 E CB 0.088 29.786 29.700 -0.003 0.000 0.799 284 E HN 0.391 nan 8.360 nan 0.000 0.518 285 V N -4.417 115.496 119.914 -0.002 0.000 3.528 285 V HA 0.516 4.671 4.120 0.057 0.000 0.294 285 V C 1.016 177.103 176.094 -0.012 0.000 1.404 285 V CA 0.451 62.745 62.300 -0.009 0.000 1.065 285 V CB 0.454 32.281 31.823 0.008 0.000 0.904 285 V HN 0.228 nan 8.190 nan 0.000 0.435 286 G N 0.707 109.506 108.800 -0.003 0.000 2.195 286 G HA2 -0.226 3.769 3.960 0.057 0.000 0.224 286 G HA3 -0.226 3.769 3.960 0.057 0.000 0.224 286 G C 0.034 174.940 174.900 0.009 0.000 0.990 286 G CA 0.145 45.248 45.100 0.006 0.000 0.639 286 G HN 0.593 nan 8.290 nan 0.000 0.514 287 N N 0.415 119.118 118.700 0.006 0.000 2.413 287 N HA 0.465 5.239 4.740 0.057 0.000 0.266 287 N C 0.227 175.717 175.510 -0.033 0.000 1.238 287 N CA 0.316 53.362 53.050 -0.006 0.000 0.972 287 N CB 0.991 39.468 38.487 -0.017 0.000 1.210 287 N HN 0.187 nan 8.380 nan 0.000 0.547 288 S N -0.028 115.646 115.700 -0.045 0.000 2.430 288 S HA 0.320 4.824 4.470 0.057 0.000 0.282 288 S C 1.169 175.719 174.600 -0.084 0.000 1.186 288 S CA -0.487 57.661 58.200 -0.087 0.000 1.060 288 S CB -0.018 63.129 63.200 -0.089 0.000 0.966 288 S HN 0.545 nan 8.310 nan 0.000 0.501 289 A N 6.618 129.370 122.820 -0.113 0.000 1.837 289 A HA -0.159 4.195 4.320 0.057 0.000 0.216 289 A C 2.144 179.652 177.584 -0.128 0.000 1.210 289 A CA 1.789 53.765 52.037 -0.102 0.000 0.632 289 A CB -0.736 18.190 19.000 -0.122 0.000 0.843 289 A HN 0.911 nan 8.150 nan 0.000 0.448 290 R N -0.763 119.578 120.500 -0.265 0.000 2.152 290 R HA -0.063 4.311 4.340 0.057 0.000 0.232 290 R C 2.263 178.433 176.300 -0.216 0.000 1.117 290 R CA 0.996 56.870 56.100 -0.376 0.000 0.981 290 R CB -0.577 29.157 30.300 -0.943 0.000 0.870 290 R HN 0.589 nan 8.270 nan 0.000 0.451 291 G N 0.067 108.773 108.800 -0.157 0.000 2.404 291 G HA2 -0.197 3.797 3.960 0.057 0.000 0.215 291 G HA3 -0.197 3.797 3.960 0.057 0.000 0.215 291 G C 1.404 176.375 174.900 0.119 0.000 1.174 291 G CA 0.462 45.577 45.100 0.025 0.000 0.780 291 G HN 0.150 nan 8.290 nan 0.000 0.537 292 V N 0.289 120.268 119.914 0.109 0.000 2.515 292 V HA -0.064 4.090 4.120 0.057 0.000 0.250 292 V C 2.707 178.935 176.094 0.224 0.000 1.058 292 V CA 1.380 63.830 62.300 0.250 0.000 1.064 292 V CB -0.072 31.881 31.823 0.216 0.000 0.675 292 V HN 0.309 nan 8.190 nan 0.000 0.461 293 L N 0.319 121.610 121.223 0.112 0.000 2.072 293 L HA 0.021 4.395 4.340 0.057 0.000 0.205 293 L C 2.505 179.432 176.870 0.096 0.000 1.079 293 L CA 2.077 56.964 54.840 0.077 0.000 0.752 293 L CB -0.828 41.250 42.059 0.030 0.000 0.906 293 L HN 0.241 nan 8.230 nan 0.000 0.436 294 A N -1.294 121.611 122.820 0.142 0.000 1.917 294 A HA -0.295 4.059 4.320 0.057 0.000 0.219 294 A C 2.389 180.058 177.584 0.141 0.000 1.182 294 A CA 2.134 54.276 52.037 0.174 0.000 0.633 294 A CB -1.511 17.645 19.000 0.261 0.000 0.819 294 A HN 0.606 nan 8.150 nan 0.000 0.448 295 C N -1.665 117.730 119.300 0.158 0.000 2.440 295 C HA -0.007 4.487 4.460 0.057 0.000 0.278 295 C C 2.763 177.743 174.990 -0.017 0.000 1.295 295 C CA 1.000 60.091 59.018 0.122 0.000 1.738 295 C CB -1.298 26.598 27.740 0.259 0.000 1.987 295 C HN 0.704 nan 8.230 nan 0.000 0.492 296 R N 0.672 121.145 120.500 -0.045 0.000 2.080 296 R HA -0.117 4.257 4.340 0.057 0.000 0.236 296 R C 2.581 178.853 176.300 -0.047 0.000 1.137 296 R CA 1.407 57.441 56.100 -0.111 0.000 0.943 296 R CB -0.182 30.077 30.300 -0.068 0.000 0.846 296 R HN 0.395 nan 8.270 nan 0.000 0.431 297 R N 0.666 121.169 120.500 0.005 0.000 2.113 297 R HA -0.178 4.196 4.340 0.057 0.000 0.231 297 R C 2.430 178.742 176.300 0.019 0.000 1.129 297 R CA 1.676 57.787 56.100 0.020 0.000 0.915 297 R CB -1.270 29.061 30.300 0.052 0.000 0.837 297 R HN 0.302 nan 8.270 nan 0.000 0.430 298 L N 0.633 121.907 121.223 0.084 0.000 2.054 298 L HA -0.295 4.079 4.340 0.057 0.000 0.220 298 L C 2.701 179.623 176.870 0.086 0.000 1.081 298 L CA 2.035 56.956 54.840 0.136 0.000 0.780 298 L CB -0.623 41.569 42.059 0.222 0.000 0.893 298 L HN 0.296 nan 8.230 nan 0.000 0.438 299 S N -0.888 114.830 115.700 0.029 0.000 2.423 299 S HA -0.172 4.333 4.470 0.057 0.000 0.231 299 S C 1.743 176.351 174.600 0.014 0.000 1.014 299 S CA 1.524 59.722 58.200 -0.002 0.000 0.965 299 S CB -0.087 63.043 63.200 -0.116 0.000 0.785 299 S HN 0.530 nan 8.310 nan 0.000 0.495 300 E N 0.211 120.401 120.200 -0.017 0.000 2.102 300 E HA -0.017 4.367 4.350 0.057 0.000 0.190 300 E C 1.501 178.068 176.600 -0.056 0.000 0.971 300 E CA 0.939 57.326 56.400 -0.022 0.000 0.821 300 E CB -0.106 29.575 29.700 -0.032 0.000 0.777 300 E HN 0.506 nan 8.360 nan 0.000 0.460 301 D N 0.195 120.509 120.400 -0.143 0.000 2.224 301 D HA -0.068 4.606 4.640 0.057 0.000 0.205 301 D C 1.136 177.263 176.300 -0.288 0.000 0.965 301 D CA 0.973 54.791 54.000 -0.303 0.000 0.852 301 D CB 0.008 40.482 40.800 -0.544 0.000 0.947 301 D HN 0.199 nan 8.370 nan 0.000 0.494 302 F N -0.058 119.831 119.950 -0.102 0.000 2.682 302 F HA 0.222 4.781 4.527 0.052 0.000 0.308 302 F C 0.316 176.086 175.800 -0.050 0.000 1.093 302 F CA -0.746 57.192 58.000 -0.103 0.000 1.244 302 F CB 0.639 39.569 39.000 -0.117 0.000 1.052 302 F HN -0.408 nan 8.300 nan 0.000 0.573 303 R N 1.057 121.638 120.500 0.136 0.000 3.516 303 R HA -0.186 4.188 4.340 0.057 0.000 0.271 303 R C -0.299 176.067 176.300 0.111 0.000 1.098 303 R CA 0.312 56.473 56.100 0.102 0.000 0.732 303 R CB -2.708 27.634 30.300 0.071 0.000 1.152 303 R HN 0.398 nan 8.270 nan 0.000 0.455 304 L N 1.246 122.538 121.223 0.116 0.000 2.533 304 L HA 0.109 4.483 4.340 0.057 0.000 0.239 304 L C 0.886 177.770 176.870 0.023 0.000 1.376 304 L CA 0.032 54.917 54.840 0.076 0.000 1.240 304 L CB -0.355 41.760 42.059 0.094 0.000 1.487 304 L HN 0.145 nan 8.230 nan 0.000 0.419 305 H N -0.644 118.430 119.070 0.007 0.000 2.502 305 H HA 0.148 4.718 4.556 0.024 0.000 0.338 305 H C 0.613 175.942 175.328 0.002 0.000 1.155 305 H CA -0.686 55.355 56.048 -0.013 0.000 1.237 305 H CB 1.807 31.554 29.762 -0.026 0.000 1.534 305 H HN 0.123 nan 8.280 nan 0.000 0.523 306 L N 2.211 123.454 121.223 0.033 0.000 2.217 306 L HA -0.050 4.325 4.340 0.057 0.000 0.211 306 L C 1.155 178.130 176.870 0.175 0.000 1.107 306 L CA 1.467 56.367 54.840 0.099 0.000 0.783 306 L CB -0.250 41.847 42.059 0.063 0.000 0.919 306 L HN 0.749 nan 8.230 nan 0.000 0.442 307 M N -1.376 118.418 119.600 0.324 0.000 2.561 307 M HA 0.125 4.639 4.480 0.057 0.000 0.238 307 M C -0.016 176.319 176.300 0.058 0.000 1.131 307 M CA 0.179 55.555 55.300 0.127 0.000 1.046 307 M CB -0.754 31.859 32.600 0.023 0.000 1.532 307 M HN 0.055 nan 8.290 nan 0.000 0.497 308 D N 2.292 122.751 120.400 0.099 0.000 2.453 308 D HA 0.280 4.954 4.640 0.057 0.000 0.223 308 D C 0.614 176.940 176.300 0.043 0.000 1.183 308 D CA 0.184 54.217 54.000 0.055 0.000 0.933 308 D CB 0.630 41.477 40.800 0.079 0.000 1.038 308 D HN 0.211 nan 8.370 nan 0.000 0.513 309 G N 1.901 110.717 108.800 0.026 0.000 2.460 309 G HA2 -0.066 3.928 3.960 0.057 0.000 0.230 309 G HA3 -0.066 3.928 3.960 0.057 0.000 0.230 309 G C 0.261 175.172 174.900 0.020 0.000 1.248 309 G CA 0.095 45.208 45.100 0.023 0.000 0.863 309 G HN 0.468 nan 8.290 nan 0.000 0.549 310 D N 0.358 120.770 120.400 0.020 0.000 3.036 310 D HA 0.195 4.870 4.640 0.057 0.000 0.244 310 D C -0.072 176.238 176.300 0.017 0.000 1.337 310 D CA -0.373 53.636 54.000 0.015 0.000 0.829 310 D CB 0.224 41.033 40.800 0.016 0.000 1.478 310 D HN 0.237 nan 8.370 nan 0.000 0.570 311 S N 0.681 116.390 115.700 0.016 0.000 2.758 311 S HA 0.404 4.909 4.470 0.057 0.000 0.292 311 S C 0.963 175.570 174.600 0.011 0.000 1.131 311 S CA -0.529 57.682 58.200 0.018 0.000 0.997 311 S CB 1.984 65.198 63.200 0.023 0.000 1.111 311 S HN 0.381 nan 8.310 nan 0.000 0.552 312 L N 1.328 122.557 121.223 0.010 0.000 2.221 312 L HA 0.351 4.725 4.340 0.057 0.000 0.202 312 L C 1.373 178.242 176.870 -0.002 0.000 1.074 312 L CA 2.080 56.924 54.840 0.006 0.000 0.795 312 L CB -1.386 40.677 42.059 0.006 0.000 0.960 312 L HN 0.994 nan 8.230 nan 0.000 0.458 313 G N -0.407 108.387 108.800 -0.010 0.000 2.596 313 G HA2 -0.397 3.598 3.960 0.057 0.000 0.295 313 G HA3 -0.397 3.598 3.960 0.057 0.000 0.295 313 G C 0.964 175.849 174.900 -0.026 0.000 1.240 313 G CA 0.223 45.310 45.100 -0.023 0.000 0.985 313 G HN 0.775 nan 8.290 nan 0.000 0.555 314 G N -1.147 107.643 108.800 -0.017 0.000 2.679 314 G HA2 0.214 4.209 3.960 0.057 0.000 0.212 314 G HA3 0.214 4.209 3.960 0.057 0.000 0.212 314 G C 1.471 176.381 174.900 0.016 0.000 1.137 314 G CA 1.872 46.971 45.100 -0.002 0.000 0.787 314 G HN 1.079 nan 8.290 nan 0.000 0.534 315 T N 1.162 115.724 114.554 0.014 0.000 3.227 315 T HA 0.216 4.601 4.350 0.057 0.000 0.257 315 T C 2.398 177.112 174.700 0.022 0.000 1.162 315 T CA 0.683 62.799 62.100 0.026 0.000 1.051 315 T CB 0.038 68.919 68.868 0.021 0.000 0.953 315 T HN 0.362 nan 8.240 nan 0.000 0.535 316 A N 0.756 123.580 122.820 0.006 0.000 2.072 316 A HA 0.199 4.553 4.320 0.057 0.000 0.216 316 A C 1.170 178.754 177.584 -0.001 0.000 1.156 316 A CA 0.287 52.323 52.037 -0.001 0.000 0.701 316 A CB 0.073 19.060 19.000 -0.021 0.000 0.816 316 A HN 0.364 nan 8.150 nan 0.000 0.458 317 V N 1.225 121.142 119.914 0.004 0.000 2.322 317 V HA 0.153 4.307 4.120 0.057 0.000 0.258 317 V C 1.436 177.550 176.094 0.032 0.000 1.074 317 V CA -0.166 62.132 62.300 -0.003 0.000 0.909 317 V CB 0.266 32.090 31.823 0.002 0.000 1.090 317 V HN 0.612 nan 8.190 nan 0.000 0.486 318 R N 3.934 124.450 120.500 0.027 0.000 2.105 318 R HA -0.033 4.341 4.340 0.057 0.000 0.239 318 R C 0.279 176.753 176.300 0.290 0.000 1.135 318 R CA 1.755 57.941 56.100 0.144 0.000 0.967 318 R CB 0.208 30.617 30.300 0.182 0.000 0.861 318 R HN 0.731 nan 8.270 nan 0.000 0.442 319 F N -5.481 114.484 119.950 0.024 0.000 2.890 319 F HA 0.361 4.922 4.527 0.057 0.000 0.326 319 F C -1.930 173.881 175.800 0.019 0.000 1.143 319 F CA -1.562 56.431 58.000 -0.013 0.000 0.906 319 F CB 0.973 39.934 39.000 -0.065 0.000 1.303 319 F HN -0.375 nan 8.300 nan 0.000 0.447 320 V N 2.024 122.041 119.914 0.173 0.000 2.349 320 V HA 0.415 4.569 4.120 0.057 0.000 0.284 320 V C -0.843 175.379 176.094 0.214 0.000 1.014 320 V CA -0.532 61.831 62.300 0.105 0.000 0.826 320 V CB 1.320 33.155 31.823 0.020 0.000 1.009 320 V HN 0.717 nan 8.190 nan 0.000 0.431 321 E N 3.642 124.031 120.200 0.315 0.000 2.113 321 E HA 0.368 4.753 4.350 0.057 0.000 0.273 321 E C -0.389 176.382 176.600 0.284 0.000 0.924 321 E CA -0.943 55.634 56.400 0.295 0.000 0.764 321 E CB 2.292 32.190 29.700 0.330 0.000 1.104 321 E HN 0.406 nan 8.360 nan 0.000 0.406 322 R N 2.885 123.488 120.500 0.172 0.000 3.570 322 R HA 0.035 4.409 4.340 0.057 0.000 0.233 322 R C 0.854 177.241 176.300 0.146 0.000 1.492 322 R CA -0.113 56.075 56.100 0.145 0.000 1.504 322 R CB -0.550 29.796 30.300 0.076 0.000 1.314 322 R HN 0.485 nan 8.270 nan 0.000 0.687 323 E N 0.039 120.372 120.200 0.222 0.000 2.169 323 E HA -0.171 4.213 4.350 0.057 0.000 0.202 323 E C 1.003 177.670 176.600 0.112 0.000 1.016 323 E CA 1.837 58.333 56.400 0.160 0.000 0.817 323 E CB -0.013 29.828 29.700 0.235 0.000 0.736 323 E HN 0.568 nan 8.360 nan 0.000 0.462 324 G N -0.424 108.446 108.800 0.115 0.000 4.329 324 G HA2 -0.172 3.823 3.960 0.057 0.000 0.132 324 G HA3 -0.172 3.823 3.960 0.057 0.000 0.132 324 G C 0.668 175.599 174.900 0.051 0.000 1.654 324 G CA 0.207 45.349 45.100 0.070 0.000 0.966 324 G HN 0.182 nan 8.290 nan 0.000 0.310 325 D N 1.154 121.583 120.400 0.049 0.000 2.338 325 D HA 0.162 4.836 4.640 0.057 0.000 0.208 325 D C 1.117 177.411 176.300 -0.010 0.000 0.997 325 D CA 0.308 54.319 54.000 0.018 0.000 0.880 325 D CB 0.250 41.059 40.800 0.015 0.000 0.980 325 D HN 0.576 nan 8.370 nan 0.000 0.509 326 R N -0.485 120.008 120.500 -0.011 0.000 2.732 326 R HA 0.695 5.069 4.340 0.057 0.000 0.278 326 R C -0.922 175.295 176.300 -0.138 0.000 0.976 326 R CA -1.010 55.012 56.100 -0.130 0.000 0.963 326 R CB 2.063 32.219 30.300 -0.240 0.000 1.150 326 R HN -0.232 nan 8.270 nan 0.000 0.478 327 V N 2.059 121.829 119.914 -0.241 0.000 2.513 327 V HA 0.455 4.609 4.120 0.057 0.000 0.299 327 V C -0.912 175.014 176.094 -0.279 0.000 1.035 327 V CA -0.766 61.464 62.300 -0.116 0.000 0.889 327 V CB 1.159 32.951 31.823 -0.052 0.000 0.988 327 V HN 0.543 nan 8.190 nan 0.000 0.440 328 F N 4.291 124.273 119.950 0.054 0.000 2.411 328 F HA 0.601 5.162 4.527 0.056 0.000 0.352 328 F C 0.008 175.811 175.800 0.005 0.000 1.123 328 F CA -0.582 57.459 58.000 0.069 0.000 1.044 328 F CB 1.359 40.493 39.000 0.222 0.000 1.135 328 F HN 0.177 nan 8.300 nan 0.000 0.461 329 L N 4.768 126.023 121.223 0.054 0.000 2.294 329 L HA 0.396 4.770 4.340 0.057 0.000 0.283 329 L C -1.003 175.772 176.870 -0.159 0.000 1.015 329 L CA -0.685 54.113 54.840 -0.071 0.000 0.831 329 L CB 0.845 42.851 42.059 -0.088 0.000 1.217 329 L HN 0.585 nan 8.230 nan 0.000 0.420 330 H N 3.990 122.766 119.070 -0.489 0.000 2.504 330 H HA 0.485 5.074 4.556 0.056 0.000 0.322 330 H C -0.336 174.845 175.328 -0.245 0.000 1.055 330 H CA -0.281 55.529 56.048 -0.397 0.000 1.231 330 H CB 1.143 30.518 29.762 -0.645 0.000 1.417 330 H HN 0.366 nan 8.280 nan 0.000 0.472 331 L N 3.085 124.272 121.223 -0.060 0.000 2.387 331 L HA 0.511 4.885 4.340 0.057 0.000 0.266 331 L C 0.131 177.005 176.870 0.006 0.000 1.059 331 L CA -0.794 54.027 54.840 -0.033 0.000 0.801 331 L CB 1.225 43.258 42.059 -0.045 0.000 1.223 331 L HN 0.682 nan 8.230 nan 0.000 0.456 332 Q N 0.466 120.274 119.800 0.013 0.000 2.482 332 Q HA 0.684 5.058 4.340 0.057 0.000 0.286 332 Q C -0.332 175.680 176.000 0.020 0.000 1.007 332 Q CA -0.365 55.455 55.803 0.029 0.000 0.801 332 Q CB 2.396 31.165 28.738 0.052 0.000 1.455 332 Q HN 0.815 nan 8.270 nan 0.000 0.398 333 G N -0.181 108.633 108.800 0.023 0.000 2.568 333 G HA2 -0.158 3.836 3.960 0.057 0.000 0.222 333 G HA3 -0.158 3.836 3.960 0.057 0.000 0.222 333 G C -1.046 173.863 174.900 0.015 0.000 1.321 333 G CA -0.417 44.695 45.100 0.019 0.000 0.893 333 G HN 1.044 nan 8.290 nan 0.000 0.569 334 V N 1.006 120.929 119.914 0.015 0.000 2.311 334 V HA 0.503 4.658 4.120 0.057 0.000 0.275 334 V C 0.716 176.818 176.094 0.013 0.000 1.022 334 V CA -0.341 61.968 62.300 0.016 0.000 0.830 334 V CB 0.998 32.833 31.823 0.020 0.000 1.012 334 V HN 0.597 nan 8.190 nan 0.000 0.452 335 I N 6.242 126.817 120.570 0.008 0.000 2.312 335 I HA 0.455 4.659 4.170 0.057 0.000 0.291 335 I C 0.765 176.890 176.117 0.013 0.000 1.031 335 I CA -0.002 61.299 61.300 0.002 0.000 1.293 335 I CB 0.508 38.502 38.000 -0.011 0.000 1.403 335 I HN 0.613 nan 8.210 nan 0.000 0.484 336 R N 3.401 123.914 120.500 0.023 0.000 3.378 336 R HA 0.378 4.752 4.340 0.057 0.000 0.224 336 R C 0.891 177.236 176.300 0.075 0.000 1.689 336 R CA -0.744 55.393 56.100 0.061 0.000 0.985 336 R CB 0.154 30.503 30.300 0.082 0.000 1.957 336 R HN 0.424 nan 8.270 nan 0.000 0.541 337 F N 1.604 121.553 119.950 -0.002 0.000 2.069 337 F HA -0.125 4.434 4.527 0.053 0.000 0.298 337 F C 1.921 177.719 175.800 -0.003 0.000 1.113 337 F CA 2.329 60.327 58.000 -0.003 0.000 1.214 337 F CB -0.904 38.093 39.000 -0.004 0.000 0.978 337 F HN 0.633 nan 8.300 nan 0.000 0.474 338 G N -0.368 108.444 108.800 0.020 0.000 2.574 338 G HA2 -0.313 3.682 3.960 0.057 0.000 0.220 338 G HA3 -0.313 3.682 3.960 0.057 0.000 0.220 338 G C 1.877 176.680 174.900 -0.161 0.000 1.173 338 G CA 1.036 46.089 45.100 -0.078 0.000 0.772 338 G HN 0.680 nan 8.290 nan 0.000 0.585 339 G N 0.733 109.475 108.800 -0.098 0.000 2.404 339 G HA2 0.154 4.148 3.960 0.057 0.000 0.213 339 G HA3 0.154 4.148 3.960 0.057 0.000 0.213 339 G C 2.117 176.943 174.900 -0.123 0.000 1.189 339 G CA 1.422 46.470 45.100 -0.088 0.000 0.796 339 G HN 0.702 nan 8.290 nan 0.000 0.532 340 A N 0.832 123.575 122.820 -0.129 0.000 1.917 340 A HA -0.135 4.219 4.320 0.057 0.000 0.219 340 A C 2.179 179.644 177.584 -0.198 0.000 1.182 340 A CA 2.196 54.156 52.037 -0.128 0.000 0.633 340 A CB -0.495 18.450 19.000 -0.091 0.000 0.819 340 A HN 0.397 nan 8.150 nan 0.000 0.448 341 E N 0.393 120.373 120.200 -0.366 0.000 2.160 341 E HA -0.172 4.212 4.350 0.057 0.000 0.195 341 E C 2.059 178.515 176.600 -0.240 0.000 0.991 341 E CA 1.372 57.511 56.400 -0.436 0.000 0.810 341 E CB -0.298 28.867 29.700 -0.892 0.000 0.742 341 E HN 0.510 nan 8.360 nan 0.000 0.466 342 A N 0.527 123.235 122.820 -0.187 0.000 1.929 342 A HA -0.043 4.311 4.320 0.057 0.000 0.216 342 A C 2.528 180.065 177.584 -0.078 0.000 1.176 342 A CA 1.071 53.044 52.037 -0.107 0.000 0.628 342 A CB -0.469 18.484 19.000 -0.078 0.000 0.816 342 A HN 0.173 nan 8.150 nan 0.000 0.444 343 V N 0.519 120.382 119.914 -0.084 0.000 2.255 343 V HA -0.284 3.870 4.120 0.057 0.000 0.247 343 V C 2.518 178.576 176.094 -0.061 0.000 1.051 343 V CA 2.044 64.304 62.300 -0.066 0.000 1.018 343 V CB -0.873 30.910 31.823 -0.067 0.000 0.641 343 V HN 0.592 nan 8.190 nan 0.000 0.445 344 L N -0.046 121.134 121.223 -0.072 0.000 2.261 344 L HA -0.218 4.156 4.340 0.057 0.000 0.216 344 L C 2.176 179.019 176.870 -0.045 0.000 1.114 344 L CA 1.370 56.176 54.840 -0.057 0.000 0.777 344 L CB -0.735 41.286 42.059 -0.064 0.000 0.910 344 L HN 0.386 nan 8.230 nan 0.000 0.440 345 D N -0.028 120.343 120.400 -0.048 0.000 2.162 345 D HA -0.060 4.614 4.640 0.057 0.000 0.203 345 D C 2.251 178.540 176.300 -0.018 0.000 0.967 345 D CA 1.261 55.244 54.000 -0.029 0.000 0.840 345 D CB 0.010 40.793 40.800 -0.028 0.000 0.972 345 D HN 0.257 nan 8.370 nan 0.000 0.482 346 A N 0.912 123.718 122.820 -0.024 0.000 1.845 346 A HA -0.130 4.224 4.320 0.057 0.000 0.215 346 A C 2.329 179.899 177.584 -0.024 0.000 1.195 346 A CA 1.021 53.046 52.037 -0.020 0.000 0.616 346 A CB -0.983 18.000 19.000 -0.027 0.000 0.832 346 A HN 0.186 nan 8.150 nan 0.000 0.443 347 L N -0.587 120.616 121.223 -0.032 0.000 2.021 347 L HA -0.237 4.137 4.340 0.057 0.000 0.215 347 L C 2.790 179.645 176.870 -0.025 0.000 1.074 347 L CA 2.040 56.860 54.840 -0.033 0.000 0.760 347 L CB -1.177 40.859 42.059 -0.037 0.000 0.889 347 L HN 0.386 nan 8.230 nan 0.000 0.433 348 T N -1.442 113.099 114.554 -0.021 0.000 2.867 348 T HA -0.151 4.233 4.350 0.057 0.000 0.268 348 T C 1.181 175.876 174.700 -0.009 0.000 1.057 348 T CA 1.216 63.308 62.100 -0.014 0.000 1.136 348 T CB -0.275 68.587 68.868 -0.010 0.000 0.874 348 T HN 0.256 nan 8.240 nan 0.000 0.466 349 D N 0.927 121.323 120.400 -0.007 0.000 2.371 349 D HA 0.103 4.777 4.640 0.057 0.000 0.234 349 D C 0.009 176.308 176.300 -0.002 0.000 1.049 349 D CA 0.332 54.332 54.000 0.000 0.000 0.907 349 D CB -0.304 40.501 40.800 0.008 0.000 0.891 349 D HN 0.390 nan 8.370 nan 0.000 0.531 350 L N 0.743 121.961 121.223 -0.009 0.000 2.307 350 L HA 0.387 4.761 4.340 0.057 0.000 0.284 350 L C 0.477 177.341 176.870 -0.011 0.000 1.023 350 L CA -1.037 53.796 54.840 -0.011 0.000 0.810 350 L CB 1.459 43.507 42.059 -0.019 0.000 1.231 350 L HN -0.408 nan 8.230 nan 0.000 0.423 351 R N 2.454 122.949 120.500 -0.008 0.000 2.609 351 R HA 0.190 4.565 4.340 0.057 0.000 0.271 351 R C 0.116 176.409 176.300 -0.012 0.000 1.403 351 R CA -0.176 55.919 56.100 -0.009 0.000 1.138 351 R CB -0.540 29.756 30.300 -0.006 0.000 1.142 351 R HN 0.731 nan 8.270 nan 0.000 0.559 361 W N 1.206 122.553 121.300 0.079 0.000 2.864 361 W HA 0.729 5.423 4.660 0.058 0.000 0.343 361 W C -1.786 174.809 176.519 0.127 0.000 1.109 361 W CA -1.541 55.856 57.345 0.087 0.000 1.192 361 W CB 1.028 30.471 29.460 -0.028 0.000 1.426 361 W HN -0.057 nan 8.180 nan 0.000 0.529 362 D N 1.855 122.489 120.400 0.390 0.000 2.344 362 D HA 0.303 4.977 4.640 0.057 0.000 0.253 362 D C 1.340 177.845 176.300 0.340 0.000 1.255 362 D CA 0.276 54.403 54.000 0.211 0.000 0.894 362 D CB 1.609 42.514 40.800 0.175 0.000 1.067 362 D HN 0.447 nan 8.370 nan 0.000 0.492 363 A N 4.281 127.102 122.820 0.001 0.000 1.986 363 A HA -0.147 4.207 4.320 0.057 0.000 0.220 363 A C 2.119 179.833 177.584 0.217 0.000 1.171 363 A CA 1.968 54.080 52.037 0.124 0.000 0.640 363 A CB -0.493 18.436 19.000 -0.119 0.000 0.811 363 A HN 0.657 nan 8.150 nan 0.000 0.451 364 A N -0.744 122.134 122.820 0.097 0.000 1.933 364 A HA 0.027 4.381 4.320 0.057 0.000 0.218 364 A C 2.171 179.759 177.584 0.007 0.000 1.175 364 A CA 1.779 53.843 52.037 0.045 0.000 0.628 364 A CB -0.711 18.295 19.000 0.010 0.000 0.814 364 A HN 0.428 nan 8.150 nan 0.000 0.444 365 V N -2.080 117.826 119.914 -0.013 0.000 2.591 365 V HA -0.117 4.037 4.120 0.057 0.000 0.249 365 V C 0.629 176.437 176.094 -0.478 0.000 1.053 365 V CA 0.974 63.117 62.300 -0.262 0.000 1.068 365 V CB -0.779 30.810 31.823 -0.390 0.000 0.689 365 V HN 0.623 nan 8.190 nan 0.000 0.462 366 Y N 0.800 121.054 120.300 -0.078 0.000 2.726 366 Y HA 0.340 4.924 4.550 0.058 0.000 0.367 366 Y C -1.316 174.551 175.900 -0.055 0.000 1.038 366 Y CA -2.613 55.292 58.100 -0.326 0.000 1.174 366 Y CB 0.131 38.023 38.460 -0.946 0.000 1.265 366 Y HN 0.170 nan 8.280 nan 0.000 0.622 367 P HA -0.241 nan 4.420 nan 0.000 0.216 367 P C 1.308 178.697 177.300 0.148 0.000 1.150 367 P CA 1.493 64.671 63.100 0.130 0.000 0.843 367 P CB 0.551 32.285 31.700 0.056 0.000 0.787 368 R N -0.842 119.714 120.500 0.093 0.000 2.091 368 R HA -0.132 4.243 4.340 0.057 0.000 0.238 368 R C 2.266 178.716 176.300 0.249 0.000 1.136 368 R CA 1.283 57.471 56.100 0.148 0.000 0.959 368 R CB -1.422 28.969 30.300 0.150 0.000 0.856 368 R HN 0.359 nan 8.270 nan 0.000 0.437 369 W N 1.531 122.761 121.300 -0.117 0.000 2.425 369 W HA -0.024 4.673 4.660 0.060 0.000 0.277 369 W C 2.265 178.756 176.519 -0.047 0.000 1.231 369 W CA 0.285 57.407 57.345 -0.372 0.000 1.248 369 W CB -0.894 27.829 29.460 -1.227 0.000 1.117 369 W HN 0.317 nan 8.180 nan 0.000 0.568 370 Q N 0.587 120.713 119.800 0.543 0.000 2.083 370 Q HA -0.165 4.209 4.340 0.057 0.000 0.198 370 Q C 1.836 178.023 176.000 0.312 0.000 0.969 370 Q CA 1.720 57.900 55.803 0.627 0.000 0.838 370 Q CB -0.063 28.990 28.738 0.526 0.000 0.900 370 Q HN 0.292 nan 8.270 nan 0.000 0.436 371 E N 0.421 120.757 120.200 0.227 0.000 2.031 371 E HA -0.213 4.172 4.350 0.057 0.000 0.193 371 E C 2.008 178.682 176.600 0.123 0.000 0.994 371 E CA 1.079 57.566 56.400 0.146 0.000 0.800 371 E CB -0.232 29.537 29.700 0.114 0.000 0.752 371 E HN 0.484 nan 8.360 nan 0.000 0.447 372 A N 1.509 124.400 122.820 0.118 0.000 1.940 372 A HA -0.182 4.172 4.320 0.057 0.000 0.219 372 A C 2.386 180.013 177.584 0.072 0.000 1.176 372 A CA 1.888 53.965 52.037 0.067 0.000 0.631 372 A CB -0.678 18.336 19.000 0.024 0.000 0.814 372 A HN 0.307 nan 8.150 nan 0.000 0.446 373 A N -0.315 122.585 122.820 0.133 0.000 1.969 373 A HA 0.226 4.580 4.320 0.057 0.000 0.218 373 A C 2.467 180.124 177.584 0.122 0.000 1.169 373 A CA 1.775 53.902 52.037 0.151 0.000 0.635 373 A CB -0.952 18.220 19.000 0.288 0.000 0.810 373 A HN 1.116 nan 8.150 nan 0.000 0.445 374 A N -0.427 122.466 122.820 0.122 0.000 1.958 374 A HA -0.190 4.164 4.320 0.057 0.000 0.221 374 A C 1.341 178.967 177.584 0.070 0.000 1.178 374 A CA 1.796 53.888 52.037 0.092 0.000 0.642 374 A CB -0.315 18.737 19.000 0.086 0.000 0.816 374 A HN 0.424 nan 8.150 nan 0.000 0.453 375 D N -0.647 119.789 120.400 0.060 0.000 2.505 375 D HA 0.162 4.836 4.640 0.057 0.000 0.242 375 D C 1.404 177.723 176.300 0.032 0.000 1.136 375 D CA -0.355 53.670 54.000 0.043 0.000 0.954 375 D CB 0.200 41.018 40.800 0.030 0.000 1.002 375 D HN 0.539 nan 8.370 nan 0.000 0.512 376 R N 1.878 122.406 120.500 0.048 0.000 2.152 376 R HA -0.064 4.310 4.340 0.057 0.000 0.232 376 R C 1.561 177.846 176.300 -0.025 0.000 1.117 376 R CA 1.073 57.196 56.100 0.039 0.000 0.981 376 R CB -0.248 30.106 30.300 0.090 0.000 0.870 376 R HN 0.187 nan 8.270 nan 0.000 0.451 377 A N 1.785 124.597 122.820 -0.015 0.000 1.898 377 A HA 0.067 4.421 4.320 0.057 0.000 0.216 377 A C 2.528 180.027 177.584 -0.142 0.000 1.181 377 A CA 1.375 53.334 52.037 -0.130 0.000 0.620 377 A CB -0.636 18.370 19.000 0.009 0.000 0.819 377 A HN 0.499 nan 8.150 nan 0.000 0.442 378 A N -0.425 122.356 122.820 -0.064 0.000 1.873 378 A HA -0.029 4.325 4.320 0.057 0.000 0.215 378 A C 2.101 179.645 177.584 -0.068 0.000 1.186 378 A CA 1.527 53.531 52.037 -0.054 0.000 0.616 378 A CB -0.573 18.413 19.000 -0.023 0.000 0.823 378 A HN 0.498 nan 8.150 nan 0.000 0.442 379 L N 0.147 121.333 121.223 -0.061 0.000 2.191 379 L HA -0.092 4.282 4.340 0.057 0.000 0.212 379 L C 2.432 179.246 176.870 -0.093 0.000 1.103 379 L CA 2.368 57.167 54.840 -0.069 0.000 0.769 379 L CB -0.778 41.250 42.059 -0.052 0.000 0.908 379 L HN 0.499 nan 8.230 nan 0.000 0.438 380 S N -0.301 115.323 115.700 -0.128 0.000 2.357 380 S HA -0.068 4.437 4.470 0.057 0.000 0.221 380 S C 2.119 176.638 174.600 -0.135 0.000 1.031 380 S CA 1.065 59.170 58.200 -0.158 0.000 0.982 380 S CB -0.031 62.981 63.200 -0.312 0.000 0.853 380 S HN 0.553 nan 8.310 nan 0.000 0.458 381 A N 1.035 123.773 122.820 -0.136 0.000 2.014 381 A HA 0.371 4.725 4.320 0.057 0.000 0.218 381 A C 2.346 179.890 177.584 -0.067 0.000 1.163 381 A CA 1.506 53.488 52.037 -0.092 0.000 0.652 381 A CB -1.082 17.869 19.000 -0.081 0.000 0.808 381 A HN 0.757 nan 8.150 nan 0.000 0.449 382 A N -0.439 122.340 122.820 -0.069 0.000 2.014 382 A HA 0.004 4.358 4.320 0.057 0.000 0.218 382 A C 2.269 179.816 177.584 -0.062 0.000 1.163 382 A CA 2.206 54.208 52.037 -0.058 0.000 0.652 382 A CB -0.720 18.245 19.000 -0.059 0.000 0.808 382 A HN 0.698 nan 8.150 nan 0.000 0.449 383 T N -5.938 108.574 114.554 -0.070 0.000 3.018 383 T HA 0.435 4.819 4.350 0.057 0.000 0.246 383 T C 1.301 175.968 174.700 -0.054 0.000 1.026 383 T CA 1.170 63.230 62.100 -0.068 0.000 1.081 383 T CB 0.337 69.155 68.868 -0.084 0.000 0.970 383 T HN 1.631 nan 8.240 nan 0.000 0.475 384 G N 0.718 109.486 108.800 -0.053 0.000 2.141 384 G HA2 0.031 4.025 3.960 0.057 0.000 0.164 384 G HA3 0.031 4.025 3.960 0.057 0.000 0.164 384 G C 0.447 175.330 174.900 -0.028 0.000 1.009 384 G CA -0.298 44.781 45.100 -0.037 0.000 0.677 384 G HN 0.985 nan 8.290 nan 0.000 0.508 385 G N 0.320 109.100 108.800 -0.033 0.000 3.939 385 G HA2 0.587 4.581 3.960 0.057 0.000 0.268 385 G HA3 0.587 4.581 3.960 0.057 0.000 0.268 385 G C 1.502 176.417 174.900 0.025 0.000 1.172 385 G CA 1.203 46.297 45.100 -0.011 0.000 1.614 385 G HN 1.545 nan 8.290 nan 0.000 0.639 386 G N 1.255 110.071 108.800 0.027 0.000 2.699 386 G HA2 -0.065 3.929 3.960 0.057 0.000 0.408 386 G HA3 -0.065 3.929 3.960 0.057 0.000 0.408 386 G C 1.035 176.030 174.900 0.159 0.000 1.112 386 G CA 1.030 46.171 45.100 0.067 0.000 0.885 386 G HN 1.619 nan 8.290 nan 0.000 0.690 387 A N -1.406 121.527 122.820 0.188 0.000 3.215 387 A HA 0.684 5.038 4.320 0.057 0.000 0.320 387 A C 1.043 178.706 177.584 0.133 0.000 1.084 387 A CA 0.593 52.782 52.037 0.253 0.000 0.969 387 A CB 1.006 20.104 19.000 0.163 0.000 1.064 387 A HN 0.913 nan 8.150 nan 0.000 0.513 388 V N 0.853 120.900 119.914 0.221 0.000 2.825 388 V HA -0.066 4.088 4.120 0.057 0.000 0.246 388 V C 2.364 178.514 176.094 0.094 0.000 1.068 388 V CA 1.620 63.982 62.300 0.103 0.000 1.088 388 V CB -0.702 31.169 31.823 0.079 0.000 0.733 388 V HN 0.959 nan 8.190 nan 0.000 0.468 389 H N 0.424 119.504 119.070 0.016 0.000 2.557 389 H HA -0.100 4.490 4.556 0.057 0.000 0.287 389 H C 1.613 176.959 175.328 0.029 0.000 1.043 389 H CA 1.278 57.338 56.048 0.020 0.000 1.226 389 H CB -0.357 29.416 29.762 0.019 0.000 1.361 389 H HN 0.500 nan 8.280 nan 0.000 0.592 390 E N 0.332 120.260 120.200 -0.453 0.000 2.427 390 E HA 0.111 4.495 4.350 0.057 0.000 0.196 390 E C 2.122 178.659 176.600 -0.105 0.000 1.028 390 E CA 0.506 56.716 56.400 -0.317 0.000 0.864 390 E CB 0.218 29.766 29.700 -0.254 0.000 0.813 390 E HN 0.607 nan 8.360 nan 0.000 0.514 391 A N 1.141 123.925 122.820 -0.061 0.000 1.850 391 A HA 0.066 4.420 4.320 0.057 0.000 0.212 391 A C 2.353 179.931 177.584 -0.010 0.000 1.208 391 A CA 1.115 53.138 52.037 -0.022 0.000 0.609 391 A CB -0.617 18.375 19.000 -0.014 0.000 0.860 391 A HN 0.273 nan 8.150 nan 0.000 0.448 392 A N -0.150 122.672 122.820 0.002 0.000 2.024 392 A HA 0.132 4.486 4.320 0.057 0.000 0.220 392 A C 2.324 179.915 177.584 0.012 0.000 1.164 392 A CA 2.074 54.120 52.037 0.015 0.000 0.643 392 A CB -0.773 18.249 19.000 0.036 0.000 0.806 392 A HN 1.041 nan 8.150 nan 0.000 0.451 393 A N -0.593 122.226 122.820 -0.002 0.000 2.016 393 A HA 0.354 4.708 4.320 0.057 0.000 0.217 393 A C 2.367 179.951 177.584 0.001 0.000 1.162 393 A CA 1.428 53.464 52.037 -0.002 0.000 0.662 393 A CB -0.671 18.313 19.000 -0.027 0.000 0.812 393 A HN 0.936 nan 8.150 nan 0.000 0.450 394 A N -0.232 122.588 122.820 0.000 0.000 1.969 394 A HA 0.284 4.639 4.320 0.057 0.000 0.218 394 A C 2.147 179.738 177.584 0.012 0.000 1.169 394 A CA 1.600 53.645 52.037 0.013 0.000 0.635 394 A CB -0.560 18.451 19.000 0.019 0.000 0.810 394 A HN 1.010 nan 8.150 nan 0.000 0.445 395 A N -0.933 121.891 122.820 0.007 0.000 2.307 395 A HA 0.659 5.013 4.320 0.057 0.000 0.218 395 A C 1.259 178.849 177.584 0.009 0.000 1.228 395 A CA 0.639 52.680 52.037 0.006 0.000 0.857 395 A CB -0.778 18.223 19.000 0.002 0.000 0.897 395 A HN 0.806 nan 8.150 nan 0.000 0.495 404 I N 1.556 122.116 120.570 -0.016 0.000 2.352 404 I HA 0.275 4.479 4.170 0.057 0.000 0.290 404 I C 1.534 177.631 176.117 -0.034 0.000 1.036 404 I CA -0.421 60.863 61.300 -0.028 0.000 1.336 404 I CB 0.989 38.970 38.000 -0.032 0.000 1.407 404 I HN 0.291 nan 8.210 nan 0.000 0.497 405 R N 2.885 123.360 120.500 -0.042 0.000 2.394 405 R HA 0.229 4.604 4.340 0.057 0.000 0.220 405 R C -0.317 175.947 176.300 -0.060 0.000 0.887 405 R CA 0.235 56.309 56.100 -0.042 0.000 1.034 405 R CB 0.897 31.178 30.300 -0.031 0.000 1.179 405 R HN 0.525 nan 8.270 nan 0.000 0.561 406 T N 0.918 115.419 114.554 -0.088 0.000 2.952 406 T HA 0.408 4.792 4.350 0.057 0.000 0.305 406 T C -1.040 173.550 174.700 -0.184 0.000 1.064 406 T CA -0.454 61.572 62.100 -0.123 0.000 1.008 406 T CB 2.999 71.790 68.868 -0.128 0.000 1.078 406 T HN -0.254 nan 8.240 nan 0.000 0.459 407 V N 3.122 122.929 119.914 -0.177 0.000 2.487 407 V HA 0.553 4.707 4.120 0.057 0.000 0.298 407 V C -0.432 175.528 176.094 -0.222 0.000 1.028 407 V CA -0.794 61.383 62.300 -0.205 0.000 0.860 407 V CB 1.959 33.704 31.823 -0.131 0.000 0.991 407 V HN 0.761 nan 8.190 nan 0.000 0.427 408 V N 6.028 125.759 119.914 -0.304 0.000 2.370 408 V HA 0.436 4.590 4.120 0.057 0.000 0.283 408 V C -0.086 175.916 176.094 -0.153 0.000 1.023 408 V CA -0.526 61.638 62.300 -0.228 0.000 0.857 408 V CB 1.604 33.260 31.823 -0.279 0.000 0.985 408 V HN 0.635 nan 8.190 nan 0.000 0.443 409 L N 5.065 126.211 121.223 -0.129 0.000 2.270 409 L HA 0.394 4.768 4.340 0.057 0.000 0.286 409 L C 0.391 177.161 176.870 -0.166 0.000 1.059 409 L CA -0.065 54.695 54.840 -0.133 0.000 0.839 409 L CB 0.559 42.559 42.059 -0.098 0.000 1.221 409 L HN 0.650 nan 8.230 nan 0.000 0.431 410 N N 4.612 123.139 118.700 -0.287 0.000 2.422 410 N HA 0.239 5.013 4.740 0.057 0.000 0.264 410 N C -0.058 175.325 175.510 -0.213 0.000 1.063 410 N CA -0.217 52.615 53.050 -0.364 0.000 0.959 410 N CB 1.436 39.343 38.487 -0.967 0.000 1.087 410 N HN 0.576 nan 8.380 nan 0.000 0.483 411 L N 2.857 124.009 121.223 -0.118 0.000 3.168 411 L HA 0.304 4.678 4.340 0.057 0.000 0.277 411 L C 1.746 178.601 176.870 -0.025 0.000 1.245 411 L CA -0.219 54.584 54.840 -0.060 0.000 1.035 411 L CB 0.268 42.299 42.059 -0.048 0.000 1.399 411 L HN 0.500 nan 8.230 nan 0.000 0.580 412 A N 0.424 123.235 122.820 -0.014 0.000 2.015 412 A HA -0.067 4.288 4.320 0.057 0.000 0.219 412 A C 2.164 179.769 177.584 0.035 0.000 1.163 412 A CA 1.113 53.161 52.037 0.019 0.000 0.646 412 A CB -0.147 18.878 19.000 0.041 0.000 0.806 412 A HN 0.336 nan 8.150 nan 0.000 0.448 413 R N -0.552 119.976 120.500 0.046 0.000 2.359 413 R HA 0.181 4.555 4.340 0.057 0.000 0.231 413 R C -0.578 175.742 176.300 0.034 0.000 0.913 413 R CA 0.039 56.171 56.100 0.053 0.000 1.075 413 R CB 0.177 30.530 30.300 0.087 0.000 1.087 413 R HN 0.287 nan 8.270 nan 0.000 0.515 414 V N 2.457 122.382 119.914 0.018 0.000 2.368 414 V HA 0.012 4.166 4.120 0.057 0.000 0.266 414 V C 1.021 177.122 176.094 0.013 0.000 1.045 414 V CA -0.097 62.209 62.300 0.011 0.000 0.899 414 V CB 1.377 33.199 31.823 -0.002 0.000 1.006 414 V HN 0.134 nan 8.190 nan 0.000 0.470 415 D N 4.527 124.936 120.400 0.016 0.000 2.097 415 D HA -0.063 4.611 4.640 0.057 0.000 0.195 415 D C 1.004 177.312 176.300 0.014 0.000 0.989 415 D CA 1.368 55.378 54.000 0.017 0.000 0.827 415 D CB 0.383 41.195 40.800 0.019 0.000 0.966 415 D HN 0.683 nan 8.370 nan 0.000 0.456 416 R N -0.707 119.801 120.500 0.013 0.000 2.728 416 R HA 0.561 4.935 4.340 0.057 0.000 0.274 416 R C -1.740 174.566 176.300 0.010 0.000 1.032 416 R CA -0.698 55.409 56.100 0.012 0.000 0.866 416 R CB 1.119 31.428 30.300 0.015 0.000 1.263 416 R HN 0.037 nan 8.270 nan 0.000 0.475 417 I N 2.377 122.953 120.570 0.010 0.000 2.571 417 I HA 0.193 4.397 4.170 0.057 0.000 0.286 417 I C -0.882 175.244 176.117 0.014 0.000 1.134 417 I CA -0.688 60.618 61.300 0.010 0.000 1.052 417 I CB 1.788 39.789 38.000 0.003 0.000 1.237 417 I HN 0.835 nan 8.210 nan 0.000 0.435 418 D N 5.482 125.895 120.400 0.021 0.000 2.363 418 D HA -0.057 4.618 4.640 0.057 0.000 0.240 418 D C 0.579 176.892 176.300 0.023 0.000 1.236 418 D CA 0.058 54.072 54.000 0.024 0.000 0.927 418 D CB 0.883 41.702 40.800 0.031 0.000 1.150 418 D HN 0.521 nan 8.370 nan 0.000 0.458 419 D N -0.183 120.230 120.400 0.021 0.000 2.133 419 D HA -0.151 4.523 4.640 0.057 0.000 0.192 419 D C 2.079 178.395 176.300 0.026 0.000 1.001 419 D CA 1.363 55.374 54.000 0.019 0.000 0.844 419 D CB 0.102 40.910 40.800 0.015 0.000 0.944 419 D HN 0.239 nan 8.370 nan 0.000 0.447 420 V N 1.001 120.938 119.914 0.038 0.000 2.392 420 V HA -0.213 3.941 4.120 0.057 0.000 0.249 420 V C 2.561 178.690 176.094 0.058 0.000 1.059 420 V CA 2.007 64.343 62.300 0.060 0.000 1.051 420 V CB -0.938 30.942 31.823 0.095 0.000 0.658 420 V HN 0.236 nan 8.190 nan 0.000 0.455 421 G N -0.258 108.568 108.800 0.044 0.000 2.404 421 G HA2 -0.209 3.785 3.960 0.057 0.000 0.215 421 G HA3 -0.209 3.785 3.960 0.057 0.000 0.215 421 G C 1.710 176.615 174.900 0.008 0.000 1.174 421 G CA 0.695 45.808 45.100 0.021 0.000 0.780 421 G HN 0.429 nan 8.290 nan 0.000 0.537 422 R N 0.253 120.759 120.500 0.009 0.000 2.097 422 R HA -0.091 4.283 4.340 0.057 0.000 0.236 422 R C 2.832 179.134 176.300 0.003 0.000 1.135 422 R CA 1.703 57.805 56.100 0.003 0.000 0.934 422 R CB -0.397 29.906 30.300 0.004 0.000 0.846 422 R HN 0.282 nan 8.270 nan 0.000 0.431 423 R N 0.601 121.108 120.500 0.011 0.000 2.096 423 R HA -0.143 4.232 4.340 0.057 0.000 0.240 423 R C 2.434 178.741 176.300 0.011 0.000 1.139 423 R CA 1.451 57.558 56.100 0.012 0.000 0.952 423 R CB -0.576 29.735 30.300 0.019 0.000 0.854 423 R HN 0.229 nan 8.270 nan 0.000 0.436 424 L N 0.298 121.531 121.223 0.017 0.000 2.093 424 L HA -0.144 4.230 4.340 0.057 0.000 0.208 424 L C 2.320 179.183 176.870 -0.012 0.000 1.085 424 L CA 1.165 56.010 54.840 0.009 0.000 0.755 424 L CB -0.189 41.877 42.059 0.011 0.000 0.904 424 L HN 0.217 nan 8.230 nan 0.000 0.435 425 I N -0.973 119.587 120.570 -0.017 0.000 2.876 425 I HA -0.141 4.063 4.170 0.057 0.000 0.264 425 I C 2.595 178.698 176.117 -0.023 0.000 1.204 425 I CA 0.581 61.865 61.300 -0.027 0.000 1.485 425 I CB -0.210 37.772 38.000 -0.031 0.000 1.103 425 I HN 0.164 nan 8.210 nan 0.000 0.446 426 A N 0.926 123.737 122.820 -0.015 0.000 1.841 426 A HA -0.240 4.114 4.320 0.057 0.000 0.214 426 A C 2.189 179.765 177.584 -0.014 0.000 1.195 426 A CA 1.826 53.855 52.037 -0.014 0.000 0.611 426 A CB -0.625 18.370 19.000 -0.009 0.000 0.835 426 A HN 0.349 nan 8.150 nan 0.000 0.443 427 E N 0.252 120.447 120.200 -0.008 0.000 2.114 427 E HA -0.143 4.241 4.350 0.057 0.000 0.199 427 E C 1.898 178.490 176.600 -0.012 0.000 1.008 427 E CA 2.000 58.396 56.400 -0.007 0.000 0.810 427 E CB -0.935 28.765 29.700 0.000 0.000 0.739 427 E HN 0.424 nan 8.360 nan 0.000 0.456 428 G N -0.096 108.694 108.800 -0.017 0.000 2.440 428 G HA2 -0.250 3.745 3.960 0.057 0.000 0.218 428 G HA3 -0.250 3.745 3.960 0.057 0.000 0.218 428 G C 1.771 176.655 174.900 -0.027 0.000 1.154 428 G CA 1.117 46.203 45.100 -0.023 0.000 0.767 428 G HN 0.279 nan 8.290 nan 0.000 0.552 429 V N 0.746 120.643 119.914 -0.028 0.000 2.343 429 V HA -0.139 4.016 4.120 0.057 0.000 0.247 429 V C 2.799 178.877 176.094 -0.026 0.000 1.051 429 V CA 2.031 64.312 62.300 -0.031 0.000 1.036 429 V CB -0.436 31.367 31.823 -0.032 0.000 0.654 429 V HN 0.417 nan 8.190 nan 0.000 0.451 430 R N 0.179 120.666 120.500 -0.020 0.000 2.127 430 R HA -0.149 4.225 4.340 0.057 0.000 0.238 430 R C 2.339 178.630 176.300 -0.016 0.000 1.134 430 R CA 1.524 57.614 56.100 -0.017 0.000 0.975 430 R CB -0.123 30.169 30.300 -0.012 0.000 0.865 430 R HN 0.443 nan 8.270 nan 0.000 0.447 431 R N -0.133 120.357 120.500 -0.017 0.000 2.240 431 R HA 0.057 4.431 4.340 0.057 0.000 0.203 431 R C 2.178 178.466 176.300 -0.019 0.000 1.011 431 R CA 0.340 56.431 56.100 -0.015 0.000 1.007 431 R CB 0.071 30.363 30.300 -0.013 0.000 0.911 431 R HN 0.271 nan 8.270 nan 0.000 0.468 432 L N 0.601 121.810 121.223 -0.024 0.000 2.049 432 L HA -0.139 4.235 4.340 0.057 0.000 0.203 432 L C 2.303 179.157 176.870 -0.028 0.000 1.074 432 L CA 1.296 56.119 54.840 -0.028 0.000 0.749 432 L CB -0.282 41.755 42.059 -0.037 0.000 0.907 432 L HN 0.168 nan 8.230 nan 0.000 0.439 433 Q N -0.071 119.712 119.800 -0.028 0.000 2.096 433 Q HA -0.277 4.098 4.340 0.057 0.000 0.208 433 Q C 2.238 178.225 176.000 -0.021 0.000 0.993 433 Q CA 1.872 57.659 55.803 -0.026 0.000 0.862 433 Q CB -0.479 28.244 28.738 -0.024 0.000 0.915 433 Q HN 0.563 nan 8.270 nan 0.000 0.416 434 A N 1.307 124.117 122.820 -0.018 0.000 2.093 434 A HA -0.229 4.125 4.320 0.057 0.000 0.222 434 A C 1.526 179.102 177.584 -0.015 0.000 1.162 434 A CA 1.688 53.716 52.037 -0.014 0.000 0.655 434 A CB -0.323 18.670 19.000 -0.012 0.000 0.805 434 A HN 0.265 nan 8.150 nan 0.000 0.461 435 D N -1.099 119.291 120.400 -0.017 0.000 2.328 435 D HA 0.246 4.920 4.640 0.057 0.000 0.226 435 D C 1.074 177.363 176.300 -0.018 0.000 1.066 435 D CA 0.969 54.959 54.000 -0.017 0.000 0.861 435 D CB -0.107 40.682 40.800 -0.018 0.000 0.912 435 D HN 0.582 nan 8.370 nan 0.000 0.521 436 G N 0.757 109.546 108.800 -0.019 0.000 2.248 436 G HA2 -0.226 3.768 3.960 0.057 0.000 0.263 436 G HA3 -0.226 3.768 3.960 0.057 0.000 0.263 436 G C -0.043 174.842 174.900 -0.024 0.000 1.082 436 G CA 0.032 45.120 45.100 -0.019 0.000 0.863 436 G HN 0.217 nan 8.290 nan 0.000 0.495 437 V N 0.313 120.210 119.914 -0.028 0.000 2.577 437 V HA 0.531 4.685 4.120 0.057 0.000 0.303 437 V C 0.806 176.874 176.094 -0.042 0.000 1.042 437 V CA -1.131 61.147 62.300 -0.037 0.000 0.872 437 V CB 1.779 33.578 31.823 -0.041 0.000 0.998 437 V HN 0.583 nan 8.190 nan 0.000 0.423 438 R N 2.678 123.149 120.500 -0.048 0.000 2.694 438 R HA 0.566 4.941 4.340 0.057 0.000 0.268 438 R C -1.265 174.995 176.300 -0.066 0.000 1.061 438 R CA -0.037 56.032 56.100 -0.052 0.000 1.133 438 R CB 1.055 31.323 30.300 -0.053 0.000 1.020 438 R HN 0.514 nan 8.270 nan 0.000 0.475 439 V N 4.669 124.546 119.914 -0.061 0.000 2.555 439 V HA 0.118 4.273 4.120 0.057 0.000 0.283 439 V C -1.086 174.969 176.094 -0.065 0.000 1.020 439 V CA -0.711 61.547 62.300 -0.070 0.000 0.883 439 V CB 1.462 33.251 31.823 -0.058 0.000 1.030 439 V HN 0.879 nan 8.190 nan 0.000 0.448 440 E N 4.217 124.369 120.200 -0.079 0.000 2.134 440 E HA 0.602 4.987 4.350 0.057 0.000 0.278 440 E C -0.961 175.599 176.600 -0.067 0.000 0.959 440 E CA -0.803 55.559 56.400 -0.063 0.000 0.783 440 E CB 2.394 32.059 29.700 -0.057 0.000 1.095 440 E HN 0.295 nan 8.360 nan 0.000 0.399 441 V N 3.912 123.794 119.914 -0.053 0.000 2.258 441 V HA 0.042 4.196 4.120 0.057 0.000 0.258 441 V C 0.065 176.132 176.094 -0.046 0.000 1.121 441 V CA -0.498 61.769 62.300 -0.055 0.000 0.942 441 V CB -0.133 31.663 31.823 -0.046 0.000 1.170 441 V HN 0.690 nan 8.190 nan 0.000 0.487 442 E N 3.197 123.365 120.200 -0.053 0.000 1.795 442 E HA 0.095 4.479 4.350 0.057 0.000 0.261 442 E C -0.433 176.140 176.600 -0.045 0.000 1.238 442 E CA -0.003 56.373 56.400 -0.039 0.000 1.001 442 E CB 0.241 29.922 29.700 -0.031 0.000 1.065 442 E HN 0.638 nan 8.360 nan 0.000 0.418 443 D N 3.827 124.208 120.400 -0.031 0.000 2.432 443 D HA 0.111 4.786 4.640 0.057 0.000 0.265 443 D C -1.227 175.065 176.300 -0.014 0.000 1.160 443 D CA -2.200 51.784 54.000 -0.026 0.000 0.911 443 D CB 0.937 41.721 40.800 -0.027 0.000 1.052 443 D HN 0.090 nan 8.370 nan 0.000 0.508 444 P HA -0.202 nan 4.420 nan 0.000 0.209 444 P C -0.338 176.962 177.300 -0.000 0.000 1.167 444 P CA 1.156 64.255 63.100 -0.001 0.000 0.941 444 P CB 0.170 31.872 31.700 0.004 0.000 0.787 445 E N 1.132 121.332 120.200 0.001 0.000 1.861 445 E HA 0.140 4.525 4.350 0.057 0.000 0.263 445 E C -0.184 176.416 176.600 -0.001 0.000 1.137 445 E CA -0.345 56.056 56.400 0.002 0.000 0.944 445 E CB -0.260 29.443 29.700 0.004 0.000 1.092 445 E HN 0.222 nan 8.360 nan 0.000 0.420 446 R N 2.639 123.137 120.500 -0.002 0.000 4.591 446 R HA -0.167 4.207 4.340 0.057 0.000 0.174 446 R C 0.644 176.943 176.300 -0.003 0.000 0.321 446 R CA 0.373 56.471 56.100 -0.004 0.000 0.916 446 R CB -0.464 29.835 30.300 -0.003 0.000 0.952 446 R HN 0.607 nan 8.270 nan 0.000 0.264 447 I N 1.630 122.197 120.570 -0.005 0.000 3.616 447 I HA -0.053 4.151 4.170 0.057 0.000 0.296 447 I C 1.273 177.387 176.117 -0.004 0.000 1.226 447 I CA -0.253 61.046 61.300 -0.003 0.000 1.394 447 I CB 0.147 38.145 38.000 -0.003 0.000 1.171 447 I HN 0.406 nan 8.210 nan 0.000 0.442 448 L N 0.000 121.218 121.223 -0.009 0.000 2.949 448 L HA 0.000 4.374 4.340 0.057 0.000 0.249 448 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 448 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 448 L HN 0.000 nan 8.230 nan 0.000 0.502