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 2evc_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIKTPEDIEK MRVAGRLAAE VLEMIEPYVK PGVSTGELDR ICNDYIVNEQ DATA SEQUENCE HAVSACLGYH GYPKSVCISI NEVVCHGIPD DAKLLKDGDI VNIDVTVIKD DATA SEQUENCE GFHGDTSKMF IVGKPTIMGE RLCRITQESL YLALRMVKPG INLREIGAAI DATA SEQUENCE QKFVEAEGFS VVREYCGHGI GRGFHEEPQV LHYDSRETNV VLKPGMTFTI DATA SEQUENCE EPMVNAGKKE IRTMKDGWTV KTKDRSLSAQ YEHTIVVTDN GCEILTLRKD DATA SEQUENCE DTIPAIISH 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.651 174.600 0.086 0.000 1.055 4 S CA 0.000 58.244 58.200 0.073 0.000 1.107 4 S CB 0.000 63.248 63.200 0.079 0.000 0.593 5 I N 1.957 122.572 120.570 0.075 0.000 2.312 5 I HA 0.480 4.808 4.170 0.262 0.000 0.290 5 I C 0.153 176.317 176.117 0.079 0.000 1.008 5 I CA -0.294 61.051 61.300 0.074 0.000 1.226 5 I CB 0.974 39.008 38.000 0.056 0.000 1.371 5 I HN 0.550 nan 8.210 nan 0.000 0.468 6 K N 3.887 124.340 120.400 0.088 0.000 2.382 6 K HA 0.289 4.766 4.320 0.262 0.000 0.275 6 K C 0.518 177.146 176.600 0.046 0.000 1.009 6 K CA -0.103 56.236 56.287 0.087 0.000 0.970 6 K CB 0.330 32.880 32.500 0.082 0.000 0.934 6 K HN 0.753 nan 8.250 nan 0.000 0.479 7 T N -0.064 114.512 114.554 0.038 0.000 2.816 7 T HA 0.235 4.742 4.350 0.262 0.000 0.282 7 T C -1.736 172.952 174.700 -0.020 0.000 0.993 7 T CA -1.764 60.345 62.100 0.014 0.000 0.994 7 T CB 0.947 69.828 68.868 0.021 0.000 1.025 7 T HN 0.249 nan 8.240 nan 0.000 0.529 8 P HA -0.090 nan 4.420 nan 0.000 0.216 8 P C 1.239 178.498 177.300 -0.068 0.000 1.150 8 P CA 1.061 64.137 63.100 -0.039 0.000 0.843 8 P CB 0.060 31.744 31.700 -0.027 0.000 0.787 9 E N -0.640 119.521 120.200 -0.065 0.000 2.047 9 E HA -0.155 4.353 4.350 0.262 0.000 0.191 9 E C 1.756 178.242 176.600 -0.191 0.000 0.987 9 E CA 1.208 57.552 56.400 -0.093 0.000 0.799 9 E CB -1.060 28.609 29.700 -0.052 0.000 0.752 9 E HN 0.274 nan 8.360 nan 0.000 0.449 10 D N 0.135 120.415 120.400 -0.200 0.000 2.144 10 D HA -0.109 4.688 4.640 0.262 0.000 0.199 10 D C 2.002 178.019 176.300 -0.471 0.000 0.984 10 D CA 0.750 54.479 54.000 -0.451 0.000 0.834 10 D CB -0.184 40.544 40.800 -0.121 0.000 0.955 10 D HN 0.202 nan 8.370 nan 0.000 0.465 11 I N 0.995 121.433 120.570 -0.219 0.000 2.286 11 I HA -0.206 4.121 4.170 0.262 0.000 0.248 11 I C 2.380 178.390 176.117 -0.179 0.000 1.115 11 I CA 0.902 62.107 61.300 -0.158 0.000 1.392 11 I CB -0.083 37.866 38.000 -0.085 0.000 1.065 11 I HN -0.105 nan 8.210 nan 0.000 0.418 12 E N 1.299 121.392 120.200 -0.178 0.000 2.077 12 E HA -0.203 4.304 4.350 0.262 0.000 0.193 12 E C 2.123 178.612 176.600 -0.185 0.000 0.989 12 E CA 1.269 57.581 56.400 -0.148 0.000 0.800 12 E CB -0.089 29.540 29.700 -0.118 0.000 0.746 12 E HN 0.465 nan 8.360 nan 0.000 0.452 13 K N -0.275 119.936 120.400 -0.315 0.000 2.148 13 K HA -0.036 4.441 4.320 0.262 0.000 0.204 13 K C 2.071 178.515 176.600 -0.260 0.000 1.050 13 K CA 0.846 56.925 56.287 -0.348 0.000 0.942 13 K CB -0.036 32.057 32.500 -0.678 0.000 0.724 13 K HN 0.087 nan 8.250 nan 0.000 0.446 14 M N 0.472 119.900 119.600 -0.287 0.000 2.254 14 M HA -0.070 4.568 4.480 0.262 0.000 0.265 14 M C 1.872 178.140 176.300 -0.052 0.000 1.066 14 M CA 1.405 56.653 55.300 -0.087 0.000 1.123 14 M CB -0.579 31.992 32.600 -0.049 0.000 1.388 14 M HN 0.104 nan 8.290 nan 0.000 0.425 15 R N -0.533 119.918 120.500 -0.081 0.000 2.081 15 R HA -0.085 4.413 4.340 0.262 0.000 0.235 15 R C 2.230 178.506 176.300 -0.039 0.000 1.131 15 R CA 1.209 57.275 56.100 -0.057 0.000 0.960 15 R CB -0.554 29.706 30.300 -0.065 0.000 0.856 15 R HN 0.211 nan 8.270 nan 0.000 0.436 16 V N 1.069 120.955 119.914 -0.046 0.000 2.261 16 V HA -0.236 4.041 4.120 0.262 0.000 0.246 16 V C 2.500 178.587 176.094 -0.011 0.000 1.047 16 V CA 2.008 64.291 62.300 -0.028 0.000 1.015 16 V CB -0.765 31.038 31.823 -0.033 0.000 0.642 16 V HN 0.393 nan 8.190 nan 0.000 0.446 17 A N 0.486 123.305 122.820 -0.002 0.000 1.902 17 A HA -0.103 4.374 4.320 0.262 0.000 0.217 17 A C 2.398 179.992 177.584 0.017 0.000 1.181 17 A CA 2.011 54.055 52.037 0.012 0.000 0.623 17 A CB -1.210 17.820 19.000 0.049 0.000 0.818 17 A HN 0.542 nan 8.150 nan 0.000 0.443 18 G N -0.708 108.105 108.800 0.021 0.000 2.402 18 G HA2 -0.229 3.888 3.960 0.262 0.000 0.216 18 G HA3 -0.229 3.888 3.960 0.262 0.000 0.216 18 G C 1.728 176.650 174.900 0.036 0.000 1.162 18 G CA 0.988 46.107 45.100 0.032 0.000 0.777 18 G HN 0.577 nan 8.290 nan 0.000 0.539 19 R N -0.048 120.464 120.500 0.020 0.000 2.075 19 R HA 0.094 4.591 4.340 0.262 0.000 0.232 19 R C 2.486 178.814 176.300 0.046 0.000 1.126 19 R CA 0.872 56.989 56.100 0.028 0.000 0.963 19 R CB -0.338 29.969 30.300 0.012 0.000 0.858 19 R HN 0.379 nan 8.270 nan 0.000 0.435 20 L N 0.320 121.562 121.223 0.032 0.000 2.046 20 L HA -0.134 4.364 4.340 0.262 0.000 0.208 20 L C 2.753 179.664 176.870 0.067 0.000 1.077 20 L CA 1.333 56.196 54.840 0.039 0.000 0.747 20 L CB -0.622 41.436 42.059 -0.002 0.000 0.896 20 L HN 0.336 nan 8.230 nan 0.000 0.432 21 A N 0.138 122.988 122.820 0.051 0.000 1.883 21 A HA -0.212 4.265 4.320 0.262 0.000 0.217 21 A C 2.535 180.172 177.584 0.089 0.000 1.186 21 A CA 1.895 53.968 52.037 0.059 0.000 0.624 21 A CB -0.783 18.245 19.000 0.046 0.000 0.822 21 A HN 0.412 nan 8.150 nan 0.000 0.444 22 A N -0.187 122.690 122.820 0.095 0.000 1.933 22 A HA -0.184 4.293 4.320 0.262 0.000 0.218 22 A C 1.873 179.523 177.584 0.111 0.000 1.175 22 A CA 1.664 53.767 52.037 0.110 0.000 0.628 22 A CB -0.553 18.515 19.000 0.112 0.000 0.814 22 A HN 0.662 nan 8.150 nan 0.000 0.444 23 E N -0.344 119.929 120.200 0.121 0.000 2.268 23 E HA -0.065 4.443 4.350 0.262 0.000 0.195 23 E C 1.806 178.502 176.600 0.159 0.000 0.995 23 E CA 0.870 57.359 56.400 0.149 0.000 0.836 23 E CB -0.177 29.637 29.700 0.190 0.000 0.763 23 E HN 0.438 nan 8.360 nan 0.000 0.491 24 V N 1.349 121.368 119.914 0.176 0.000 2.427 24 V HA -0.230 4.047 4.120 0.262 0.000 0.248 24 V C 2.201 178.328 176.094 0.054 0.000 1.051 24 V CA 1.348 63.726 62.300 0.130 0.000 1.048 24 V CB -0.333 31.578 31.823 0.146 0.000 0.666 24 V HN 0.288 nan 8.190 nan 0.000 0.456 25 L N -0.427 120.862 121.223 0.110 0.000 2.093 25 L HA -0.142 4.355 4.340 0.262 0.000 0.208 25 L C 2.583 179.567 176.870 0.190 0.000 1.085 25 L CA 1.507 56.457 54.840 0.185 0.000 0.755 25 L CB -0.554 41.602 42.059 0.161 0.000 0.904 25 L HN 0.393 nan 8.230 nan 0.000 0.435 26 E N -0.314 119.952 120.200 0.110 0.000 2.106 26 E HA -0.237 4.271 4.350 0.262 0.000 0.192 26 E C 2.192 178.816 176.600 0.041 0.000 0.984 26 E CA 1.002 57.456 56.400 0.089 0.000 0.806 26 E CB -0.118 29.622 29.700 0.067 0.000 0.750 26 E HN 0.356 nan 8.360 nan 0.000 0.458 27 M N 0.999 120.566 119.600 -0.055 0.000 2.175 27 M HA -0.117 4.521 4.480 0.262 0.000 0.264 27 M C 2.106 178.384 176.300 -0.037 0.000 1.063 27 M CA 1.282 56.473 55.300 -0.181 0.000 1.119 27 M CB -0.220 31.973 32.600 -0.677 0.000 1.377 27 M HN 0.115 nan 8.290 nan 0.000 0.415 28 I N 0.998 121.563 120.570 -0.007 0.000 2.761 28 I HA -0.139 4.188 4.170 0.262 0.000 0.261 28 I C 2.140 178.288 176.117 0.051 0.000 1.198 28 I CA 0.936 62.271 61.300 0.059 0.000 1.482 28 I CB -0.501 37.450 38.000 -0.081 0.000 1.100 28 I HN 0.428 nan 8.210 nan 0.000 0.445 29 E N 0.989 121.244 120.200 0.092 0.000 2.108 29 E HA -0.268 4.239 4.350 0.262 0.000 0.203 29 E C -0.617 175.984 176.600 0.002 0.000 1.022 29 E CA 2.037 58.522 56.400 0.141 0.000 0.823 29 E CB -0.857 29.002 29.700 0.264 0.000 0.744 29 E HN 0.359 nan 8.360 nan 0.000 0.456 30 P HA -0.129 nan 4.420 nan 0.000 0.220 30 P C 0.322 177.455 177.300 -0.278 0.000 1.148 30 P CA 1.174 64.147 63.100 -0.212 0.000 0.803 30 P CB -0.102 31.387 31.700 -0.352 0.000 0.782 31 Y N -1.533 118.699 120.300 -0.113 0.000 2.519 31 Y HA 0.017 4.724 4.550 0.262 0.000 0.287 31 Y C 1.100 176.909 175.900 -0.150 0.000 1.128 31 Y CA 0.116 58.143 58.100 -0.121 0.000 1.282 31 Y CB -0.631 37.749 38.460 -0.133 0.000 1.027 31 Y HN -0.320 nan 8.280 nan 0.000 0.551 32 V N 4.036 123.900 119.914 -0.083 0.000 2.229 32 V HA 0.075 4.353 4.120 0.262 0.000 0.245 32 V C 0.002 176.051 176.094 -0.075 0.000 1.243 32 V CA -0.166 62.033 62.300 -0.168 0.000 1.176 32 V CB -1.517 30.041 31.823 -0.441 0.000 1.323 32 V HN 0.231 nan 8.190 nan 0.000 0.499 33 K N 3.528 123.903 120.400 -0.043 0.000 2.480 33 K HA 0.744 5.221 4.320 0.262 0.000 0.258 33 K C -3.293 173.298 176.600 -0.016 0.000 0.990 33 K CA -2.508 53.765 56.287 -0.023 0.000 0.857 33 K CB 1.823 34.308 32.500 -0.025 0.000 1.384 33 K HN 0.013 nan 8.250 nan 0.000 0.446 34 P HA -0.005 nan 4.420 nan 0.000 0.264 34 P C 0.513 177.809 177.300 -0.006 0.000 1.183 34 P CA 1.544 64.641 63.100 -0.006 0.000 0.763 34 P CB 0.545 32.244 31.700 -0.002 0.000 0.807 35 G N 1.210 110.006 108.800 -0.006 0.000 2.258 35 G HA2 -0.234 3.883 3.960 0.262 0.000 0.233 35 G HA3 -0.234 3.883 3.960 0.262 0.000 0.233 35 G C 0.193 175.090 174.900 -0.005 0.000 1.006 35 G CA 0.001 45.099 45.100 -0.004 0.000 0.620 35 G HN 0.675 nan 8.290 nan 0.000 0.511 36 V N 2.507 122.417 119.914 -0.007 0.000 2.775 36 V HA 0.638 4.915 4.120 0.262 0.000 0.299 36 V C 1.017 177.099 176.094 -0.019 0.000 1.062 36 V CA 0.610 62.905 62.300 -0.008 0.000 1.063 36 V CB 1.567 33.389 31.823 -0.001 0.000 0.994 36 V HN 1.319 nan 8.190 nan 0.000 0.483 37 S N 2.992 118.678 115.700 -0.023 0.000 2.585 37 S HA 0.236 4.863 4.470 0.262 0.000 0.277 37 S C 1.165 175.741 174.600 -0.040 0.000 1.241 37 S CA 0.119 58.303 58.200 -0.027 0.000 1.041 37 S CB 1.396 64.582 63.200 -0.024 0.000 0.987 37 S HN 1.080 nan 8.310 nan 0.000 0.512 38 T N -0.420 114.112 114.554 -0.035 0.000 2.962 38 T HA 0.054 4.561 4.350 0.262 0.000 0.270 38 T C 1.892 176.565 174.700 -0.045 0.000 1.088 38 T CA 0.980 63.055 62.100 -0.042 0.000 1.127 38 T CB -1.103 67.751 68.868 -0.024 0.000 0.883 38 T HN 0.814 nan 8.240 nan 0.000 0.493 39 G N 1.316 110.092 108.800 -0.040 0.000 2.402 39 G HA2 -0.192 3.925 3.960 0.262 0.000 0.216 39 G HA3 -0.192 3.925 3.960 0.262 0.000 0.216 39 G C 1.424 176.289 174.900 -0.058 0.000 1.162 39 G CA 0.845 45.918 45.100 -0.045 0.000 0.777 39 G HN 0.656 nan 8.290 nan 0.000 0.539 40 E N 0.020 120.183 120.200 -0.062 0.000 2.106 40 E HA -0.018 4.490 4.350 0.262 0.000 0.192 40 E C 2.477 179.000 176.600 -0.127 0.000 0.984 40 E CA 0.358 56.707 56.400 -0.084 0.000 0.806 40 E CB -0.212 29.446 29.700 -0.070 0.000 0.750 40 E HN 0.444 nan 8.360 nan 0.000 0.458 41 L N 0.730 121.881 121.223 -0.120 0.000 2.046 41 L HA -0.201 4.296 4.340 0.262 0.000 0.208 41 L C 2.384 179.172 176.870 -0.138 0.000 1.077 41 L CA 1.798 56.544 54.840 -0.157 0.000 0.747 41 L CB -0.509 41.469 42.059 -0.134 0.000 0.896 41 L HN 0.287 nan 8.230 nan 0.000 0.432 42 D N -0.050 120.297 120.400 -0.089 0.000 2.117 42 D HA -0.192 4.605 4.640 0.262 0.000 0.197 42 D C 2.300 178.560 176.300 -0.067 0.000 0.987 42 D CA 1.246 55.210 54.000 -0.059 0.000 0.829 42 D CB 0.146 40.924 40.800 -0.036 0.000 0.961 42 D HN 0.112 nan 8.370 nan 0.000 0.460 43 R N -0.086 120.366 120.500 -0.081 0.000 2.081 43 R HA -0.043 4.454 4.340 0.262 0.000 0.235 43 R C 2.544 178.785 176.300 -0.099 0.000 1.131 43 R CA 1.202 57.256 56.100 -0.077 0.000 0.960 43 R CB -0.348 29.907 30.300 -0.075 0.000 0.856 43 R HN 0.358 nan 8.270 nan 0.000 0.436 44 I N 0.137 120.607 120.570 -0.167 0.000 2.226 44 I HA -0.343 3.984 4.170 0.262 0.000 0.245 44 I C 2.366 178.398 176.117 -0.141 0.000 1.100 44 I CA 1.039 62.195 61.300 -0.240 0.000 1.374 44 I CB -0.362 37.330 38.000 -0.512 0.000 1.057 44 I HN 0.268 nan 8.210 nan 0.000 0.413 45 C N 0.327 119.559 119.300 -0.112 0.000 2.429 45 C HA -0.160 4.457 4.460 0.262 0.000 0.277 45 C C 2.730 177.740 174.990 0.032 0.000 1.262 45 C CA 1.043 60.046 59.018 -0.026 0.000 1.733 45 C CB -1.457 26.267 27.740 -0.026 0.000 2.010 45 C HN 0.570 nan 8.230 nan 0.000 0.483 46 N N 0.836 119.534 118.700 -0.003 0.000 2.120 46 N HA -0.151 4.747 4.740 0.262 0.000 0.188 46 N C 1.199 176.710 175.510 0.000 0.000 1.024 46 N CA 1.458 54.507 53.050 -0.001 0.000 0.852 46 N CB -0.319 38.159 38.487 -0.014 0.000 1.003 46 N HN 0.487 nan 8.380 nan 0.000 0.424 47 D N -0.178 120.220 120.400 -0.002 0.000 2.123 47 D HA -0.180 4.617 4.640 0.262 0.000 0.196 47 D C 1.649 177.961 176.300 0.019 0.000 0.992 47 D CA 0.822 54.821 54.000 -0.002 0.000 0.833 47 D CB -0.416 40.379 40.800 -0.008 0.000 0.954 47 D HN 0.375 nan 8.370 nan 0.000 0.455 48 Y N 1.434 121.684 120.300 -0.084 0.000 2.145 48 Y HA -0.141 4.565 4.550 0.260 0.000 0.286 48 Y C 2.288 178.132 175.900 -0.093 0.000 1.145 48 Y CA 1.086 59.137 58.100 -0.082 0.000 1.148 48 Y CB -0.376 38.045 38.460 -0.065 0.000 0.981 48 Y HN -0.105 nan 8.280 nan 0.000 0.507 49 I N -1.324 119.234 120.570 -0.020 0.000 2.179 49 I HA -0.316 4.012 4.170 0.262 0.000 0.242 49 I C 2.154 178.176 176.117 -0.158 0.000 1.088 49 I CA 1.391 62.629 61.300 -0.103 0.000 1.357 49 I CB -0.528 37.457 38.000 -0.024 0.000 1.051 49 I HN 0.064 nan 8.210 nan 0.000 0.409 50 V N 1.041 120.891 119.914 -0.107 0.000 2.255 50 V HA -0.195 4.082 4.120 0.262 0.000 0.243 50 V C 2.021 178.032 176.094 -0.139 0.000 1.038 50 V CA 1.869 64.116 62.300 -0.088 0.000 1.008 50 V CB -0.773 31.025 31.823 -0.041 0.000 0.645 50 V HN 0.427 nan 8.190 nan 0.000 0.449 51 N N -0.263 118.344 118.700 -0.155 0.000 2.300 51 N HA -0.082 4.815 4.740 0.262 0.000 0.179 51 N C 1.738 176.997 175.510 -0.417 0.000 1.016 51 N CA 0.929 53.872 53.050 -0.178 0.000 0.876 51 N CB -0.018 38.421 38.487 -0.081 0.000 0.979 51 N HN 0.488 nan 8.380 nan 0.000 0.432 52 E N 0.766 120.655 120.200 -0.518 0.000 2.206 52 E HA 0.091 4.599 4.350 0.262 0.000 0.195 52 E C 1.582 177.712 176.600 -0.782 0.000 0.935 52 E CA 0.440 56.454 56.400 -0.643 0.000 0.875 52 E CB -0.031 29.262 29.700 -0.678 0.000 0.841 52 E HN 0.423 nan 8.360 nan 0.000 0.477 53 Q N 0.080 119.469 119.800 -0.685 0.000 2.424 53 Q HA 0.024 4.521 4.340 0.262 0.000 0.204 53 Q C -0.442 175.403 176.000 -0.257 0.000 0.933 53 Q CA 0.098 55.644 55.803 -0.429 0.000 0.929 53 Q CB 0.206 28.749 28.738 -0.326 0.000 1.037 53 Q HN 0.315 nan 8.270 nan 0.000 0.511 54 H N -1.153 117.836 119.070 -0.134 0.000 2.713 54 H HA -0.164 4.549 4.556 0.261 0.000 0.311 54 H C -0.237 175.043 175.328 -0.080 0.000 1.175 54 H CA 0.854 56.848 56.048 -0.090 0.000 1.143 54 H CB -1.736 27.982 29.762 -0.073 0.000 1.434 54 H HN 0.428 nan 8.280 nan 0.000 0.418 55 A N -0.545 122.253 122.820 -0.037 0.000 2.470 55 A HA 0.878 5.355 4.320 0.262 0.000 0.271 55 A C -0.212 177.338 177.584 -0.057 0.000 1.269 55 A CA -0.109 51.899 52.037 -0.048 0.000 0.828 55 A CB 2.029 20.986 19.000 -0.072 0.000 1.374 55 A HN 0.106 nan 8.150 nan 0.000 0.454 56 V N -0.262 119.606 119.914 -0.076 0.000 2.971 56 V HA 0.555 4.833 4.120 0.262 0.000 0.309 56 V C 0.176 176.215 176.094 -0.091 0.000 1.130 56 V CA -0.542 61.716 62.300 -0.070 0.000 0.964 56 V CB 1.927 33.712 31.823 -0.063 0.000 1.029 56 V HN 1.008 nan 8.190 nan 0.000 0.427 57 S N 2.043 117.706 115.700 -0.062 0.000 2.528 57 S HA 0.467 5.094 4.470 0.262 0.000 0.277 57 S C 1.109 175.659 174.600 -0.083 0.000 1.297 57 S CA 0.237 58.397 58.200 -0.067 0.000 1.052 57 S CB 1.360 64.552 63.200 -0.015 0.000 0.917 57 S HN 1.143 nan 8.310 nan 0.000 0.492 58 A N 3.885 126.601 122.820 -0.173 0.000 2.169 58 A HA 0.105 4.582 4.320 0.262 0.000 0.212 58 A C 2.037 179.611 177.584 -0.016 0.000 1.153 58 A CA 0.524 52.448 52.037 -0.189 0.000 0.756 58 A CB -0.885 17.831 19.000 -0.474 0.000 0.813 58 A HN 0.936 nan 8.150 nan 0.000 0.471 59 C N -1.050 118.268 119.300 0.030 0.000 2.476 59 C HA 0.106 4.723 4.460 0.262 0.000 0.278 59 C C 1.201 176.373 174.990 0.304 0.000 1.274 59 C CA -0.325 58.811 59.018 0.197 0.000 1.713 59 C CB -1.468 26.312 27.740 0.067 0.000 2.039 59 C HN 0.572 nan 8.230 nan 0.000 0.484 60 L N 1.911 123.262 121.223 0.214 0.000 2.654 60 L HA 0.390 4.887 4.340 0.262 0.000 0.271 60 L C 1.163 178.132 176.870 0.166 0.000 1.169 60 L CA 1.512 56.452 54.840 0.168 0.000 0.947 60 L CB -0.617 41.488 42.059 0.077 0.000 1.232 60 L HN 0.624 nan 8.230 nan 0.000 0.486 61 G N 3.396 112.300 108.800 0.174 0.000 2.258 61 G HA2 -0.342 3.776 3.960 0.262 0.000 0.233 61 G HA3 -0.342 3.776 3.960 0.262 0.000 0.233 61 G C 0.125 175.166 174.900 0.235 0.000 1.006 61 G CA 0.137 45.337 45.100 0.167 0.000 0.620 61 G HN 0.724 nan 8.290 nan 0.000 0.511 62 Y N 3.314 123.721 120.300 0.178 0.000 2.677 62 Y HA 0.364 5.057 4.550 0.238 0.000 0.335 62 Y C 1.494 177.562 175.900 0.280 0.000 1.162 62 Y CA 0.672 58.878 58.100 0.176 0.000 1.483 62 Y CB -0.238 38.383 38.460 0.268 0.000 1.209 62 Y HN 0.464 nan 8.280 nan 0.000 0.528 63 H N 3.493 122.414 119.070 -0.248 0.000 2.884 63 H HA -0.221 4.478 4.556 0.238 0.000 0.289 63 H C 1.407 176.885 175.328 0.251 0.000 1.142 63 H CA 1.304 57.286 56.048 -0.110 0.000 1.158 63 H CB -1.295 28.346 29.762 -0.203 0.000 1.325 63 H HN 1.140 nan 8.280 nan 0.000 0.366 64 G N -0.849 108.146 108.800 0.325 0.000 2.141 64 G HA2 -0.353 3.764 3.960 0.262 0.000 0.242 64 G HA3 -0.353 3.764 3.960 0.262 0.000 0.242 64 G C 0.024 175.156 174.900 0.387 0.000 0.982 64 G CA 0.201 45.514 45.100 0.355 0.000 0.662 64 G HN 0.597 nan 8.290 nan 0.000 0.527 65 Y N 2.522 122.868 120.300 0.077 0.000 2.632 65 Y HA 0.332 5.045 4.550 0.272 0.000 0.329 65 Y C -0.204 175.549 175.900 -0.244 0.000 1.174 65 Y CA -0.675 57.118 58.100 -0.511 0.000 1.469 65 Y CB 1.059 39.172 38.460 -0.578 0.000 1.242 65 Y HN 0.086 nan 8.280 nan 0.000 0.540 66 P HA -0.073 nan 4.420 nan 0.000 0.227 66 P C -0.276 176.741 177.300 -0.472 0.000 1.161 66 P CA 1.204 63.992 63.100 -0.519 0.000 0.788 66 P CB 0.640 32.086 31.700 -0.424 0.000 0.822 67 K N -0.841 119.111 120.400 -0.747 0.000 2.303 67 K HA 0.385 4.862 4.320 0.262 0.000 0.233 67 K C 1.347 178.009 176.600 0.104 0.000 1.046 67 K CA -0.673 55.472 56.287 -0.237 0.000 0.895 67 K CB 0.742 33.127 32.500 -0.191 0.000 1.220 67 K HN -0.249 nan 8.250 nan 0.000 0.470 68 S N -0.275 115.480 115.700 0.091 0.000 2.439 68 S HA 0.011 4.638 4.470 0.262 0.000 0.224 68 S C 0.870 175.536 174.600 0.111 0.000 1.029 68 S CA 0.127 58.383 58.200 0.093 0.000 0.946 68 S CB 0.117 63.336 63.200 0.031 0.000 0.797 68 S HN 0.486 nan 8.310 nan 0.000 0.504 69 V N -2.043 117.949 119.914 0.129 0.000 3.130 69 V HA 0.665 4.943 4.120 0.262 0.000 0.310 69 V C -0.880 175.285 176.094 0.118 0.000 1.158 69 V CA -1.420 60.928 62.300 0.080 0.000 1.029 69 V CB 1.255 33.103 31.823 0.042 0.000 1.057 69 V HN 0.083 nan 8.190 nan 0.000 0.436 70 C N 2.341 121.660 119.300 0.033 0.000 2.319 70 C HA 0.762 5.380 4.460 0.262 0.000 0.335 70 C C -0.003 175.023 174.990 0.059 0.000 1.274 70 C CA -0.297 58.750 59.018 0.050 0.000 1.806 70 C CB -0.236 27.481 27.740 -0.037 0.000 2.329 70 C HN 0.749 nan 8.230 nan 0.000 0.524 71 I N 3.089 123.702 120.570 0.072 0.000 2.439 71 I HA 0.303 4.631 4.170 0.262 0.000 0.285 71 I C -0.332 175.809 176.117 0.041 0.000 1.021 71 I CA 0.264 61.587 61.300 0.039 0.000 1.091 71 I CB 1.452 39.461 38.000 0.014 0.000 1.242 71 I HN 0.574 nan 8.210 nan 0.000 0.439 72 S N 7.029 122.745 115.700 0.026 0.000 2.478 72 S HA 0.656 5.284 4.470 0.262 0.000 0.312 72 S C -0.364 174.238 174.600 0.004 0.000 1.094 72 S CA -0.537 57.672 58.200 0.016 0.000 1.081 72 S CB 1.621 64.820 63.200 -0.002 0.000 1.007 72 S HN 0.356 nan 8.310 nan 0.000 0.475 73 I N 3.247 123.820 120.570 0.005 0.000 2.412 73 I HA 0.350 4.678 4.170 0.262 0.000 0.296 73 I C 0.652 176.766 176.117 -0.006 0.000 0.987 73 I CA -0.702 60.599 61.300 0.001 0.000 1.180 73 I CB 1.059 39.061 38.000 0.003 0.000 1.340 73 I HN 0.591 nan 8.210 nan 0.000 0.455 74 N N 4.149 122.843 118.700 -0.011 0.000 1.482 74 N HA -0.316 4.581 4.740 0.262 0.000 0.143 74 N C 1.359 176.854 175.510 -0.025 0.000 0.494 74 N CA 2.208 55.247 53.050 -0.019 0.000 1.128 74 N CB -0.753 37.728 38.487 -0.010 0.000 1.360 74 N HN 0.844 nan 8.380 nan 0.000 0.441 75 E N 2.659 122.849 120.200 -0.016 0.000 2.418 75 E HA 0.002 4.510 4.350 0.262 0.000 0.197 75 E C 0.385 176.977 176.600 -0.013 0.000 1.026 75 E CA 0.436 56.826 56.400 -0.016 0.000 0.862 75 E CB -0.375 29.321 29.700 -0.007 0.000 0.799 75 E HN 0.385 nan 8.360 nan 0.000 0.518 76 V N 2.386 122.294 119.914 -0.009 0.000 2.470 76 V HA -0.038 4.239 4.120 0.262 0.000 0.276 76 V C 1.633 177.709 176.094 -0.030 0.000 1.040 76 V CA -0.141 62.156 62.300 -0.006 0.000 1.008 76 V CB 1.397 33.226 31.823 0.010 0.000 0.990 76 V HN 0.013 nan 8.190 nan 0.000 0.477 77 V N 4.162 124.048 119.914 -0.046 0.000 2.346 77 V HA -0.028 4.249 4.120 0.262 0.000 0.244 77 V C 0.816 176.822 176.094 -0.148 0.000 1.037 77 V CA 1.530 63.781 62.300 -0.082 0.000 1.029 77 V CB 0.042 31.825 31.823 -0.067 0.000 0.663 77 V HN 1.087 nan 8.190 nan 0.000 0.454 78 C N -3.073 116.108 119.300 -0.199 0.000 3.259 78 C HA 0.517 5.134 4.460 0.262 0.000 0.344 78 C C 0.356 175.271 174.990 -0.124 0.000 1.401 78 C CA -0.541 58.317 59.018 -0.267 0.000 1.219 78 C CB 0.685 28.033 27.740 -0.653 0.000 1.521 78 C HN 0.709 nan 8.230 nan 0.000 0.455 79 H N -0.682 118.358 119.070 -0.050 0.000 2.861 79 H HA -0.141 4.569 4.556 0.256 0.000 0.289 79 H C 0.977 176.397 175.328 0.152 0.000 1.176 79 H CA 0.504 56.582 56.048 0.049 0.000 1.146 79 H CB -1.369 28.511 29.762 0.195 0.000 1.330 79 H HN 1.245 nan 8.280 nan 0.000 0.379 80 G N 0.998 109.914 108.800 0.194 0.000 2.340 80 G HA2 0.337 4.454 3.960 0.262 0.000 0.245 80 G HA3 0.337 4.454 3.960 0.262 0.000 0.245 80 G C 0.311 175.320 174.900 0.181 0.000 1.294 80 G CA -0.321 44.873 45.100 0.157 0.000 0.896 80 G HN 0.346 nan 8.290 nan 0.000 0.522 81 I N 4.198 124.855 120.570 0.145 0.000 2.325 81 I HA 0.151 4.479 4.170 0.262 0.000 0.291 81 I C -1.884 174.245 176.117 0.020 0.000 1.019 81 I CA -1.841 59.496 61.300 0.061 0.000 1.302 81 I CB 1.764 39.744 38.000 -0.034 0.000 1.401 81 I HN 0.256 nan 8.210 nan 0.000 0.485 82 P HA -0.037 nan 4.420 nan 0.000 0.264 82 P C -0.878 176.404 177.300 -0.030 0.000 1.183 82 P CA 0.370 63.464 63.100 -0.011 0.000 0.763 82 P CB 0.474 32.164 31.700 -0.017 0.000 0.807 83 D N 2.129 122.516 120.400 -0.021 0.000 2.964 83 D HA 0.054 4.851 4.640 0.262 0.000 0.234 83 D C 0.057 176.345 176.300 -0.021 0.000 1.223 83 D CA -0.365 53.623 54.000 -0.022 0.000 0.889 83 D CB 1.505 42.300 40.800 -0.009 0.000 1.609 83 D HN 0.189 nan 8.370 nan 0.000 0.523 84 D N 2.279 122.665 120.400 -0.024 0.000 2.309 84 D HA -0.094 4.703 4.640 0.262 0.000 0.212 84 D C 1.361 177.652 176.300 -0.016 0.000 0.968 84 D CA 0.624 54.611 54.000 -0.022 0.000 0.882 84 D CB 0.307 41.094 40.800 -0.022 0.000 0.918 84 D HN 0.442 nan 8.370 nan 0.000 0.503 85 A N 0.072 122.885 122.820 -0.011 0.000 2.308 85 A HA 0.039 4.516 4.320 0.262 0.000 0.217 85 A C 1.063 178.644 177.584 -0.005 0.000 1.216 85 A CA -0.066 51.967 52.037 -0.007 0.000 0.864 85 A CB 0.171 19.169 19.000 -0.004 0.000 0.902 85 A HN -0.108 nan 8.150 nan 0.000 0.499 86 K N 1.640 122.037 120.400 -0.007 0.000 2.292 86 K HA 0.457 4.934 4.320 0.262 0.000 0.270 86 K C -0.911 175.683 176.600 -0.009 0.000 1.062 86 K CA -0.349 55.935 56.287 -0.004 0.000 0.916 86 K CB 0.123 32.623 32.500 -0.001 0.000 1.166 86 K HN 0.068 nan 8.250 nan 0.000 0.458 87 L N 5.301 126.520 121.223 -0.007 0.000 2.325 87 L HA 0.451 4.948 4.340 0.262 0.000 0.279 87 L C 0.242 177.107 176.870 -0.009 0.000 1.054 87 L CA -0.779 54.055 54.840 -0.009 0.000 0.804 87 L CB 0.811 42.867 42.059 -0.007 0.000 1.200 87 L HN 0.586 nan 8.230 nan 0.000 0.436 88 L N 3.160 124.375 121.223 -0.013 0.000 2.417 88 L HA 0.373 4.870 4.340 0.262 0.000 0.268 88 L C 0.437 177.303 176.870 -0.006 0.000 1.158 88 L CA -0.283 54.550 54.840 -0.012 0.000 0.819 88 L CB 0.627 42.673 42.059 -0.022 0.000 1.112 88 L HN 0.695 nan 8.230 nan 0.000 0.458 89 K N -0.066 120.332 120.400 -0.002 0.000 2.480 89 K HA 0.376 4.854 4.320 0.262 0.000 0.258 89 K C -1.249 175.354 176.600 0.004 0.000 0.990 89 K CA -1.047 55.240 56.287 0.001 0.000 0.857 89 K CB 1.660 34.160 32.500 0.002 0.000 1.384 89 K HN 0.308 nan 8.250 nan 0.000 0.446 90 D N -0.038 120.365 120.400 0.005 0.000 2.583 90 D HA 0.155 4.952 4.640 0.262 0.000 0.232 90 D C 1.119 177.425 176.300 0.010 0.000 1.128 90 D CA 2.794 56.799 54.000 0.008 0.000 0.859 90 D CB 0.176 40.980 40.800 0.007 0.000 1.169 90 D HN 0.798 nan 8.370 nan 0.000 0.481 91 G N 3.116 111.924 108.800 0.014 0.000 2.258 91 G HA2 -0.262 3.856 3.960 0.262 0.000 0.233 91 G HA3 -0.262 3.856 3.960 0.262 0.000 0.233 91 G C 0.166 175.074 174.900 0.015 0.000 1.006 91 G CA 0.082 45.191 45.100 0.014 0.000 0.620 91 G HN 0.633 nan 8.290 nan 0.000 0.511 92 D N 1.176 121.584 120.400 0.014 0.000 2.419 92 D HA 0.453 5.251 4.640 0.262 0.000 0.236 92 D C 1.125 177.438 176.300 0.022 0.000 1.165 92 D CA 0.804 54.812 54.000 0.013 0.000 0.882 92 D CB 0.727 41.533 40.800 0.010 0.000 1.201 92 D HN 0.870 nan 8.370 nan 0.000 0.443 93 I N -1.796 118.783 120.570 0.015 0.000 2.433 93 I HA 0.604 4.931 4.170 0.262 0.000 0.292 93 I C -0.973 175.156 176.117 0.021 0.000 1.001 93 I CA -0.911 60.401 61.300 0.020 0.000 1.119 93 I CB 1.853 39.850 38.000 -0.005 0.000 1.289 93 I HN -0.108 nan 8.210 nan 0.000 0.438 94 V N 5.300 125.249 119.914 0.058 0.000 2.638 94 V HA 0.420 4.697 4.120 0.262 0.000 0.306 94 V C -0.474 175.685 176.094 0.107 0.000 1.052 94 V CA -0.568 61.770 62.300 0.064 0.000 0.885 94 V CB 1.804 33.659 31.823 0.053 0.000 0.999 94 V HN 0.886 nan 8.190 nan 0.000 0.424 95 N N 4.504 123.226 118.700 0.037 0.000 2.421 95 N HA 0.550 5.447 4.740 0.262 0.000 0.285 95 N C -1.341 174.211 175.510 0.071 0.000 1.027 95 N CA -0.364 52.692 53.050 0.010 0.000 0.918 95 N CB 1.644 40.085 38.487 -0.076 0.000 1.152 95 N HN 0.665 nan 8.380 nan 0.000 0.485 96 I N 2.085 122.742 120.570 0.144 0.000 2.382 96 I HA 0.163 4.491 4.170 0.262 0.000 0.286 96 I C -0.602 175.565 176.117 0.083 0.000 1.002 96 I CA -0.797 60.576 61.300 0.121 0.000 1.135 96 I CB 1.708 39.806 38.000 0.164 0.000 1.288 96 I HN 0.374 nan 8.210 nan 0.000 0.448 97 D N 6.569 126.999 120.400 0.051 0.000 2.344 97 D HA 0.460 5.257 4.640 0.262 0.000 0.239 97 D C -0.993 175.336 176.300 0.048 0.000 1.064 97 D CA -0.205 53.823 54.000 0.047 0.000 0.829 97 D CB 1.964 42.796 40.800 0.053 0.000 1.129 97 D HN 0.081 nan 8.370 nan 0.000 0.506 98 V N 3.010 122.955 119.914 0.050 0.000 2.628 98 V HA 0.637 4.914 4.120 0.262 0.000 0.306 98 V C 0.068 176.165 176.094 0.006 0.000 1.045 98 V CA -0.545 61.774 62.300 0.031 0.000 0.905 98 V CB 2.186 34.035 31.823 0.044 0.000 0.997 98 V HN 0.644 nan 8.190 nan 0.000 0.436 99 T N 3.246 117.761 114.554 -0.065 0.000 3.143 99 T HA 0.526 5.033 4.350 0.262 0.000 0.312 99 T C -0.680 173.894 174.700 -0.210 0.000 0.986 99 T CA -0.455 61.532 62.100 -0.189 0.000 1.024 99 T CB 1.499 70.068 68.868 -0.498 0.000 1.030 99 T HN 0.762 nan 8.240 nan 0.000 0.448 100 V N 1.432 121.246 119.914 -0.168 0.000 2.815 100 V HA 0.805 5.082 4.120 0.262 0.000 0.314 100 V C -0.687 175.255 176.094 -0.254 0.000 1.064 100 V CA -1.129 61.070 62.300 -0.168 0.000 0.952 100 V CB 1.712 33.482 31.823 -0.089 0.000 1.020 100 V HN 0.848 nan 8.190 nan 0.000 0.439 101 I N 2.714 123.107 120.570 -0.295 0.000 2.406 101 I HA 0.677 5.004 4.170 0.262 0.000 0.290 101 I C -0.477 175.524 176.117 -0.192 0.000 0.999 101 I CA -0.568 60.490 61.300 -0.404 0.000 1.124 101 I CB 1.872 39.551 38.000 -0.535 0.000 1.289 101 I HN 0.686 nan 8.210 nan 0.000 0.441 102 K N 4.849 125.182 120.400 -0.113 0.000 2.541 102 K HA 0.292 4.769 4.320 0.262 0.000 0.250 102 K C -0.474 176.149 176.600 0.038 0.000 0.950 102 K CA -0.337 55.930 56.287 -0.033 0.000 0.805 102 K CB 0.960 33.449 32.500 -0.018 0.000 1.166 102 K HN 0.512 nan 8.250 nan 0.000 0.430 103 D N 3.649 124.071 120.400 0.037 0.000 2.751 103 D HA -0.187 4.611 4.640 0.262 0.000 0.233 103 D C 0.700 177.109 176.300 0.181 0.000 1.149 103 D CA 2.513 56.568 54.000 0.091 0.000 0.682 103 D CB -1.051 39.806 40.800 0.096 0.000 1.068 103 D HN 1.019 nan 8.370 nan 0.000 0.429 104 G N -2.000 106.827 108.800 0.044 0.000 2.234 104 G HA2 -0.298 3.819 3.960 0.262 0.000 0.260 104 G HA3 -0.298 3.819 3.960 0.262 0.000 0.260 104 G C 0.274 175.013 174.900 -0.268 0.000 0.987 104 G CA 0.305 45.351 45.100 -0.090 0.000 0.625 104 G HN 0.453 nan 8.290 nan 0.000 0.532 105 F N 0.493 120.405 119.950 -0.062 0.000 2.507 105 F HA 0.756 5.442 4.527 0.265 0.000 0.327 105 F C 0.588 176.324 175.800 -0.108 0.000 1.068 105 F CA -1.087 56.915 58.000 0.003 0.000 0.965 105 F CB 1.412 40.428 39.000 0.026 0.000 1.192 105 F HN 0.035 nan 8.300 nan 0.000 0.476 106 H N -0.227 118.894 119.070 0.086 0.000 2.467 106 H HA 0.613 5.362 4.556 0.322 0.000 0.331 106 H C 0.162 175.495 175.328 0.009 0.000 1.120 106 H CA -0.938 55.089 56.048 -0.034 0.000 1.270 106 H CB 1.355 31.034 29.762 -0.138 0.000 1.466 106 H HN 0.747 nan 8.280 nan 0.000 0.504 107 G N 1.360 110.196 108.800 0.060 0.000 2.557 107 G HA2 0.394 4.512 3.960 0.262 0.000 0.310 107 G HA3 0.394 4.512 3.960 0.262 0.000 0.310 107 G C -1.237 173.682 174.900 0.031 0.000 1.328 107 G CA -0.461 44.671 45.100 0.053 0.000 0.945 107 G HN 0.578 nan 8.290 nan 0.000 0.494 108 D N 0.600 121.044 120.400 0.074 0.000 2.593 108 D HA 0.672 5.470 4.640 0.262 0.000 0.251 108 D C -0.601 175.766 176.300 0.111 0.000 1.140 108 D CA -0.179 53.880 54.000 0.098 0.000 0.855 108 D CB 2.147 43.072 40.800 0.208 0.000 1.267 108 D HN 0.370 nan 8.370 nan 0.000 0.532 109 T N 0.957 115.565 114.554 0.089 0.000 2.885 109 T HA 0.654 5.161 4.350 0.262 0.000 0.322 109 T C -1.661 173.053 174.700 0.024 0.000 1.387 109 T CA -0.401 61.734 62.100 0.059 0.000 1.041 109 T CB 0.923 69.841 68.868 0.083 0.000 1.287 109 T HN 0.403 nan 8.240 nan 0.000 0.491 110 S N 2.262 117.937 115.700 -0.041 0.000 2.607 110 S HA 0.909 5.536 4.470 0.262 0.000 0.273 110 S C -1.484 172.995 174.600 -0.201 0.000 1.148 110 S CA -0.850 57.308 58.200 -0.070 0.000 0.833 110 S CB 2.065 65.236 63.200 -0.049 0.000 1.130 110 S HN 1.143 nan 8.310 nan 0.000 0.470 111 K N 0.244 120.462 120.400 -0.305 0.000 2.555 111 K HA 0.625 5.102 4.320 0.262 0.000 0.279 111 K C -1.280 174.857 176.600 -0.772 0.000 0.986 111 K CA -1.103 54.780 56.287 -0.672 0.000 0.880 111 K CB 1.241 33.442 32.500 -0.498 0.000 1.474 111 K HN 0.478 nan 8.250 nan 0.000 0.433 112 M N 1.652 120.575 119.600 -1.129 0.000 2.367 112 M HA 0.446 5.083 4.480 0.262 0.000 0.339 112 M C -1.144 174.871 176.300 -0.476 0.000 1.177 112 M CA -0.413 54.533 55.300 -0.591 0.000 1.068 112 M CB 0.243 32.556 32.600 -0.478 0.000 1.602 112 M HN 0.598 nan 8.290 nan 0.000 0.457 113 F N 2.240 122.124 119.950 -0.110 0.000 2.540 113 F HA 0.572 5.256 4.527 0.260 0.000 0.317 113 F C 0.010 175.793 175.800 -0.029 0.000 1.104 113 F CA -0.598 57.376 58.000 -0.045 0.000 0.913 113 F CB 1.329 40.307 39.000 -0.037 0.000 1.170 113 F HN 0.360 nan 8.300 nan 0.000 0.450 114 I N 3.772 124.437 120.570 0.159 0.000 2.336 114 I HA 0.368 4.696 4.170 0.262 0.000 0.292 114 I C -0.717 175.456 176.117 0.093 0.000 0.991 114 I CA -0.909 60.448 61.300 0.095 0.000 1.227 114 I CB 1.415 39.453 38.000 0.063 0.000 1.366 114 I HN 0.209 nan 8.210 nan 0.000 0.466 115 V N 6.266 126.218 119.914 0.064 0.000 2.439 115 V HA 0.610 4.887 4.120 0.262 0.000 0.282 115 V C 0.946 177.058 176.094 0.029 0.000 1.039 115 V CA 0.096 62.422 62.300 0.042 0.000 0.913 115 V CB 0.517 32.354 31.823 0.023 0.000 0.983 115 V HN 1.108 nan 8.190 nan 0.000 0.460 116 G N 4.346 113.160 108.800 0.023 0.000 2.574 116 G HA2 -0.312 3.805 3.960 0.262 0.000 0.282 116 G HA3 -0.312 3.805 3.960 0.262 0.000 0.282 116 G C 0.159 175.071 174.900 0.020 0.000 1.257 116 G CA 0.487 45.597 45.100 0.017 0.000 0.956 116 G HN 0.947 nan 8.290 nan 0.000 0.560 117 K N 2.738 123.148 120.400 0.016 0.000 2.412 117 K HA 0.305 4.783 4.320 0.262 0.000 0.284 117 K C -1.677 174.935 176.600 0.020 0.000 1.046 117 K CA -0.746 55.551 56.287 0.017 0.000 0.999 117 K CB 0.560 33.068 32.500 0.013 0.000 0.941 117 K HN 0.378 nan 8.250 nan 0.000 0.474 118 P HA 0.022 nan 4.420 nan 0.000 0.275 118 P C -0.766 176.548 177.300 0.022 0.000 1.228 118 P CA -0.340 62.775 63.100 0.025 0.000 0.786 118 P CB 1.025 32.742 31.700 0.029 0.000 0.927 119 T N -0.743 113.825 114.554 0.022 0.000 2.902 119 T HA 0.284 4.792 4.350 0.262 0.000 0.283 119 T C 1.406 176.122 174.700 0.027 0.000 1.009 119 T CA -0.697 61.416 62.100 0.022 0.000 1.051 119 T CB 0.466 69.346 68.868 0.019 0.000 0.999 119 T HN 0.033 nan 8.240 nan 0.000 0.474 120 I N 1.875 122.462 120.570 0.029 0.000 2.264 120 I HA -0.121 4.206 4.170 0.262 0.000 0.248 120 I C 2.436 178.581 176.117 0.048 0.000 1.111 120 I CA 1.199 62.520 61.300 0.036 0.000 1.382 120 I CB -0.742 37.278 38.000 0.032 0.000 1.060 120 I HN 0.654 nan 8.210 nan 0.000 0.418 121 M N 0.438 120.066 119.600 0.046 0.000 2.067 121 M HA -0.084 4.553 4.480 0.262 0.000 0.260 121 M C 2.352 178.675 176.300 0.038 0.000 1.069 121 M CA 2.111 57.447 55.300 0.060 0.000 1.117 121 M CB -1.735 30.893 32.600 0.048 0.000 1.334 121 M HN 0.286 nan 8.290 nan 0.000 0.407 122 G N -0.317 108.494 108.800 0.018 0.000 2.446 122 G HA2 -0.259 3.858 3.960 0.262 0.000 0.217 122 G HA3 -0.259 3.858 3.960 0.262 0.000 0.217 122 G C 1.448 176.358 174.900 0.017 0.000 1.168 122 G CA 0.992 46.094 45.100 0.002 0.000 0.771 122 G HN 0.554 nan 8.290 nan 0.000 0.551 123 E N 0.794 121.014 120.200 0.033 0.000 2.110 123 E HA -0.164 4.343 4.350 0.262 0.000 0.193 123 E C 2.450 179.083 176.600 0.055 0.000 0.988 123 E CA 1.020 57.445 56.400 0.042 0.000 0.804 123 E CB -0.249 29.474 29.700 0.040 0.000 0.745 123 E HN 0.512 nan 8.360 nan 0.000 0.458 124 R N 0.135 120.680 120.500 0.074 0.000 2.066 124 R HA -0.133 4.364 4.340 0.262 0.000 0.232 124 R C 2.704 179.097 176.300 0.155 0.000 1.131 124 R CA 1.258 57.433 56.100 0.126 0.000 0.955 124 R CB -0.396 30.004 30.300 0.167 0.000 0.851 124 R HN 0.210 nan 8.270 nan 0.000 0.432 125 L N 0.832 122.084 121.223 0.049 0.000 2.046 125 L HA -0.192 4.305 4.340 0.262 0.000 0.208 125 L C 2.158 178.998 176.870 -0.052 0.000 1.077 125 L CA 1.765 56.492 54.840 -0.188 0.000 0.747 125 L CB -0.647 41.185 42.059 -0.379 0.000 0.896 125 L HN 0.305 nan 8.230 nan 0.000 0.432 126 C N -0.538 118.775 119.300 0.022 0.000 2.446 126 C HA -0.108 4.509 4.460 0.262 0.000 0.277 126 C C 2.869 177.914 174.990 0.092 0.000 1.275 126 C CA 0.984 60.086 59.018 0.140 0.000 1.727 126 C CB -1.055 26.772 27.740 0.145 0.000 2.010 126 C HN 0.592 nan 8.230 nan 0.000 0.486 127 R N 0.862 121.384 120.500 0.036 0.000 2.083 127 R HA -0.115 4.382 4.340 0.262 0.000 0.237 127 R C 2.031 178.324 176.300 -0.012 0.000 1.137 127 R CA 1.650 57.732 56.100 -0.030 0.000 0.951 127 R CB -0.248 30.066 30.300 0.023 0.000 0.851 127 R HN 0.350 nan 8.270 nan 0.000 0.434 128 I N 0.768 121.411 120.570 0.122 0.000 2.315 128 I HA -0.200 4.128 4.170 0.262 0.000 0.248 128 I C 2.101 178.357 176.117 0.231 0.000 1.117 128 I CA 1.478 62.934 61.300 0.260 0.000 1.404 128 I CB -1.302 36.908 38.000 0.350 0.000 1.071 128 I HN 0.261 nan 8.210 nan 0.000 0.419 129 T N 0.288 114.908 114.554 0.110 0.000 2.708 129 T HA -0.250 4.257 4.350 0.262 0.000 0.266 129 T C 1.864 176.505 174.700 -0.098 0.000 1.037 129 T CA 1.529 63.678 62.100 0.082 0.000 1.146 129 T CB -0.214 68.733 68.868 0.132 0.000 0.865 129 T HN 0.390 nan 8.240 nan 0.000 0.435 130 Q N 0.434 119.952 119.800 -0.471 0.000 2.124 130 Q HA -0.180 4.317 4.340 0.262 0.000 0.202 130 Q C 2.286 177.846 176.000 -0.734 0.000 0.977 130 Q CA 1.503 56.685 55.803 -1.035 0.000 0.850 130 Q CB -0.079 27.656 28.738 -1.672 0.000 0.901 130 Q HN 0.342 nan 8.270 nan 0.000 0.429 131 E N 0.303 120.255 120.200 -0.414 0.000 2.153 131 E HA -0.153 4.354 4.350 0.262 0.000 0.194 131 E C 1.877 178.328 176.600 -0.247 0.000 0.988 131 E CA 1.631 57.872 56.400 -0.266 0.000 0.811 131 E CB -0.248 29.422 29.700 -0.050 0.000 0.746 131 E HN 0.449 nan 8.360 nan 0.000 0.466 132 S N -0.344 115.318 115.700 -0.064 0.000 2.402 132 S HA -0.125 4.502 4.470 0.262 0.000 0.229 132 S C 1.950 176.557 174.600 0.013 0.000 1.021 132 S CA 0.973 59.180 58.200 0.012 0.000 0.974 132 S CB -0.428 62.921 63.200 0.250 0.000 0.800 132 S HN 0.320 nan 8.310 nan 0.000 0.484 133 L N 0.377 121.598 121.223 -0.003 0.000 2.072 133 L HA 0.138 4.635 4.340 0.262 0.000 0.205 133 L C 2.220 179.214 176.870 0.207 0.000 1.079 133 L CA 1.637 56.533 54.840 0.093 0.000 0.752 133 L CB -1.197 40.904 42.059 0.071 0.000 0.906 133 L HN 0.192 nan 8.230 nan 0.000 0.436 134 Y N 0.478 120.741 120.300 -0.061 0.000 2.128 134 Y HA -0.193 4.512 4.550 0.259 0.000 0.284 134 Y C 2.495 178.348 175.900 -0.079 0.000 1.154 134 Y CA 1.588 59.648 58.100 -0.066 0.000 1.149 134 Y CB -1.357 37.041 38.460 -0.104 0.000 0.976 134 Y HN 0.403 nan 8.280 nan 0.000 0.505 135 L N -0.782 120.455 121.223 0.023 0.000 2.083 135 L HA 0.012 4.509 4.340 0.262 0.000 0.209 135 L C 2.306 179.184 176.870 0.014 0.000 1.083 135 L CA 2.042 56.847 54.840 -0.058 0.000 0.752 135 L CB -1.430 40.488 42.059 -0.235 0.000 0.899 135 L HN -0.022 nan 8.230 nan 0.000 0.433 136 A N 0.575 123.430 122.820 0.059 0.000 1.873 136 A HA -0.036 4.441 4.320 0.262 0.000 0.215 136 A C 2.313 179.966 177.584 0.115 0.000 1.186 136 A CA 1.911 54.011 52.037 0.106 0.000 0.616 136 A CB -1.005 18.091 19.000 0.160 0.000 0.823 136 A HN 0.509 nan 8.150 nan 0.000 0.442 137 L N -0.909 120.380 121.223 0.110 0.000 2.079 137 L HA -0.190 4.308 4.340 0.262 0.000 0.210 137 L C 2.690 179.596 176.870 0.061 0.000 1.081 137 L CA 1.326 56.209 54.840 0.072 0.000 0.752 137 L CB -0.459 41.619 42.059 0.031 0.000 0.896 137 L HN 0.355 nan 8.230 nan 0.000 0.433 138 R N -0.518 120.016 120.500 0.056 0.000 2.280 138 R HA -0.040 4.458 4.340 0.262 0.000 0.207 138 R C 1.960 178.369 176.300 0.181 0.000 1.043 138 R CA 0.861 57.019 56.100 0.097 0.000 1.006 138 R CB -0.114 30.217 30.300 0.051 0.000 0.885 138 R HN 0.432 nan 8.270 nan 0.000 0.467 139 M N 0.042 119.707 119.600 0.109 0.000 2.510 139 M HA 0.059 4.696 4.480 0.262 0.000 0.256 139 M C 0.208 176.549 176.300 0.069 0.000 1.132 139 M CA 0.216 55.546 55.300 0.051 0.000 1.105 139 M CB 0.800 33.424 32.600 0.040 0.000 1.375 139 M HN -0.205 nan 8.290 nan 0.000 0.477 140 V N 4.005 124.004 119.914 0.141 0.000 2.485 140 V HA 0.062 4.339 4.120 0.262 0.000 0.287 140 V C 0.043 176.233 176.094 0.160 0.000 1.022 140 V CA 0.439 62.837 62.300 0.162 0.000 1.067 140 V CB -0.748 31.177 31.823 0.170 0.000 0.967 140 V HN 0.419 nan 8.190 nan 0.000 0.479 141 K N 4.494 124.966 120.400 0.119 0.000 2.660 141 K HA 0.489 4.966 4.320 0.262 0.000 0.285 141 K C -3.430 173.211 176.600 0.068 0.000 0.997 141 K CA -1.887 54.461 56.287 0.103 0.000 0.861 141 K CB 1.441 33.989 32.500 0.080 0.000 1.469 141 K HN 0.189 nan 8.250 nan 0.000 0.395 142 P HA 0.027 nan 4.420 nan 0.000 0.265 142 P C 0.653 177.965 177.300 0.021 0.000 1.187 142 P CA 1.878 65.004 63.100 0.044 0.000 0.766 142 P CB 0.630 32.354 31.700 0.039 0.000 0.820 143 G N 1.966 110.774 108.800 0.014 0.000 2.299 143 G HA2 -0.276 3.841 3.960 0.262 0.000 0.237 143 G HA3 -0.276 3.841 3.960 0.262 0.000 0.237 143 G C 0.198 175.093 174.900 -0.008 0.000 1.027 143 G CA -0.088 45.012 45.100 -0.000 0.000 0.619 143 G HN 0.595 nan 8.290 nan 0.000 0.513 144 I N 1.995 122.561 120.570 -0.006 0.000 2.638 144 I HA 0.448 4.775 4.170 0.262 0.000 0.286 144 I C 0.378 176.483 176.117 -0.020 0.000 1.088 144 I CA -0.949 60.343 61.300 -0.013 0.000 1.397 144 I CB 0.842 38.838 38.000 -0.007 0.000 1.414 144 I HN 0.243 nan 8.210 nan 0.000 0.566 145 N N 5.938 124.621 118.700 -0.029 0.000 2.479 145 N HA 0.178 5.075 4.740 0.262 0.000 0.285 145 N C 0.848 176.322 175.510 -0.060 0.000 1.075 145 N CA -0.264 52.758 53.050 -0.047 0.000 0.967 145 N CB 1.335 39.795 38.487 -0.044 0.000 1.137 145 N HN 0.709 nan 8.380 nan 0.000 0.472 146 L N 2.637 123.800 121.223 -0.100 0.000 2.127 146 L HA -0.151 4.346 4.340 0.262 0.000 0.211 146 L C 2.526 179.337 176.870 -0.099 0.000 1.089 146 L CA 1.030 55.795 54.840 -0.125 0.000 0.757 146 L CB -0.199 41.737 42.059 -0.205 0.000 0.899 146 L HN 0.615 nan 8.230 nan 0.000 0.434 147 R N 0.451 120.895 120.500 -0.094 0.000 2.105 147 R HA -0.206 4.291 4.340 0.262 0.000 0.239 147 R C 2.055 178.324 176.300 -0.051 0.000 1.135 147 R CA 1.688 57.734 56.100 -0.089 0.000 0.967 147 R CB -0.052 30.202 30.300 -0.076 0.000 0.861 147 R HN 0.454 nan 8.270 nan 0.000 0.442 148 E N 0.201 120.381 120.200 -0.033 0.000 2.051 148 E HA -0.204 4.304 4.350 0.262 0.000 0.192 148 E C 2.083 178.689 176.600 0.010 0.000 0.991 148 E CA 1.582 57.977 56.400 -0.009 0.000 0.799 148 E CB -0.143 29.551 29.700 -0.009 0.000 0.748 148 E HN 0.418 nan 8.360 nan 0.000 0.449 149 I N 0.993 121.570 120.570 0.012 0.000 2.179 149 I HA -0.190 4.138 4.170 0.262 0.000 0.242 149 I C 2.616 178.771 176.117 0.065 0.000 1.088 149 I CA 1.243 62.571 61.300 0.047 0.000 1.357 149 I CB -0.660 37.379 38.000 0.066 0.000 1.051 149 I HN 0.173 nan 8.210 nan 0.000 0.409 150 G N 0.545 109.358 108.800 0.021 0.000 2.440 150 G HA2 -0.246 3.871 3.960 0.262 0.000 0.218 150 G HA3 -0.246 3.871 3.960 0.262 0.000 0.218 150 G C 1.866 176.810 174.900 0.074 0.000 1.154 150 G CA 0.874 45.991 45.100 0.028 0.000 0.767 150 G HN 0.498 nan 8.290 nan 0.000 0.552 151 A N 1.182 124.027 122.820 0.042 0.000 1.902 151 A HA 0.262 4.739 4.320 0.262 0.000 0.217 151 A C 2.829 180.472 177.584 0.099 0.000 1.181 151 A CA 2.289 54.367 52.037 0.068 0.000 0.623 151 A CB -0.812 18.211 19.000 0.038 0.000 0.818 151 A HN 0.796 nan 8.150 nan 0.000 0.443 152 A N -0.097 122.778 122.820 0.090 0.000 1.902 152 A HA -0.073 4.404 4.320 0.262 0.000 0.217 152 A C 2.126 179.804 177.584 0.157 0.000 1.181 152 A CA 1.496 53.596 52.037 0.106 0.000 0.623 152 A CB -0.603 18.441 19.000 0.073 0.000 0.818 152 A HN 0.503 nan 8.150 nan 0.000 0.443 153 I N -0.598 120.074 120.570 0.168 0.000 2.142 153 I HA -0.332 3.995 4.170 0.262 0.000 0.240 153 I C 2.850 179.120 176.117 0.255 0.000 1.078 153 I CA 1.965 63.397 61.300 0.220 0.000 1.343 153 I CB -0.415 37.730 38.000 0.241 0.000 1.046 153 I HN 0.562 nan 8.210 nan 0.000 0.405 154 Q N 1.544 121.480 119.800 0.227 0.000 2.096 154 Q HA -0.296 4.201 4.340 0.262 0.000 0.204 154 Q C 2.264 178.365 176.000 0.169 0.000 0.982 154 Q CA 1.963 57.891 55.803 0.208 0.000 0.850 154 Q CB -0.089 28.779 28.738 0.218 0.000 0.901 154 Q HN 0.353 nan 8.270 nan 0.000 0.422 155 K N -0.528 119.969 120.400 0.162 0.000 2.063 155 K HA -0.195 4.283 4.320 0.262 0.000 0.208 155 K C 1.928 178.616 176.600 0.148 0.000 1.048 155 K CA 1.487 57.853 56.287 0.131 0.000 0.928 155 K CB -0.321 32.252 32.500 0.122 0.000 0.713 155 K HN 0.256 nan 8.250 nan 0.000 0.442 156 F N 0.999 120.982 119.950 0.055 0.000 2.113 156 F HA -0.181 4.503 4.527 0.261 0.000 0.297 156 F C 1.832 177.660 175.800 0.046 0.000 1.103 156 F CA 1.208 59.235 58.000 0.045 0.000 1.248 156 F CB -0.370 38.663 39.000 0.056 0.000 0.999 156 F HN -0.203 nan 8.300 nan 0.000 0.475 157 V N 0.753 120.737 119.914 0.116 0.000 2.295 157 V HA -0.296 3.981 4.120 0.262 0.000 0.246 157 V C 2.226 178.302 176.094 -0.029 0.000 1.049 157 V CA 2.377 64.714 62.300 0.062 0.000 1.024 157 V CB -0.751 31.197 31.823 0.209 0.000 0.648 157 V HN 0.361 nan 8.190 nan 0.000 0.447 158 E N 0.367 120.570 120.200 0.004 0.000 2.204 158 E HA -0.133 4.374 4.350 0.262 0.000 0.194 158 E C 2.225 178.755 176.600 -0.117 0.000 0.989 158 E CA 1.103 57.488 56.400 -0.025 0.000 0.824 158 E CB -0.289 29.421 29.700 0.017 0.000 0.756 158 E HN 0.606 nan 8.360 nan 0.000 0.477 159 A N 1.454 124.181 122.820 -0.156 0.000 2.067 159 A HA -0.144 4.333 4.320 0.262 0.000 0.219 159 A C 1.755 179.151 177.584 -0.314 0.000 1.158 159 A CA 0.951 52.872 52.037 -0.194 0.000 0.661 159 A CB -0.022 18.875 19.000 -0.171 0.000 0.801 159 A HN 0.006 nan 8.150 nan 0.000 0.452 160 E N -1.140 118.783 120.200 -0.461 0.000 2.489 160 E HA 0.179 4.686 4.350 0.262 0.000 0.193 160 E C 1.206 177.294 176.600 -0.853 0.000 1.057 160 E CA 0.612 56.593 56.400 -0.698 0.000 0.866 160 E CB -0.157 29.005 29.700 -0.897 0.000 0.916 160 E HN 0.751 nan 8.360 nan 0.000 0.500 161 G N 0.959 109.467 108.800 -0.488 0.000 2.143 161 G HA2 -0.260 3.857 3.960 0.262 0.000 0.249 161 G HA3 -0.260 3.857 3.960 0.262 0.000 0.249 161 G C 0.015 174.824 174.900 -0.152 0.000 0.981 161 G CA 0.156 45.067 45.100 -0.315 0.000 0.665 161 G HN 0.122 nan 8.290 nan 0.000 0.528 162 F N 0.996 120.915 119.950 -0.051 0.000 2.525 162 F HA 0.858 5.542 4.527 0.262 0.000 0.346 162 F C 0.899 176.690 175.800 -0.015 0.000 1.072 162 F CA -1.368 56.614 58.000 -0.030 0.000 1.033 162 F CB 1.457 40.439 39.000 -0.030 0.000 1.324 162 F HN 0.391 nan 8.300 nan 0.000 0.491 163 S N -0.647 115.185 115.700 0.220 0.000 2.599 163 S HA 0.819 5.446 4.470 0.262 0.000 0.287 163 S C -1.451 173.209 174.600 0.099 0.000 1.105 163 S CA -0.808 57.462 58.200 0.116 0.000 0.899 163 S CB 1.617 64.858 63.200 0.068 0.000 1.100 163 S HN 0.321 nan 8.310 nan 0.000 0.482 164 V N 2.142 122.105 119.914 0.082 0.000 2.394 164 V HA 0.380 4.658 4.120 0.262 0.000 0.282 164 V C -0.091 176.025 176.094 0.038 0.000 1.031 164 V CA -0.762 61.595 62.300 0.095 0.000 0.881 164 V CB 1.566 33.487 31.823 0.162 0.000 0.982 164 V HN 0.831 nan 8.190 nan 0.000 0.451 165 V N 7.111 127.069 119.914 0.074 0.000 2.572 165 V HA 0.172 4.449 4.120 0.262 0.000 0.291 165 V C 1.365 177.481 176.094 0.038 0.000 1.039 165 V CA -0.174 62.165 62.300 0.065 0.000 1.055 165 V CB 0.899 32.813 31.823 0.152 0.000 0.969 165 V HN 0.822 nan 8.190 nan 0.000 0.482 166 R N 3.083 123.515 120.500 -0.113 0.000 2.189 166 R HA 0.055 4.552 4.340 0.262 0.000 0.203 166 R C 1.618 177.854 176.300 -0.106 0.000 1.012 166 R CA 0.306 56.261 56.100 -0.241 0.000 1.015 166 R CB -0.068 29.953 30.300 -0.466 0.000 0.938 166 R HN 0.685 nan 8.270 nan 0.000 0.472 167 E N -0.116 119.958 120.200 -0.210 0.000 2.338 167 E HA -0.050 4.458 4.350 0.262 0.000 0.197 167 E C -0.360 175.785 176.600 -0.758 0.000 1.007 167 E CA 0.916 57.004 56.400 -0.521 0.000 0.849 167 E CB -0.018 29.212 29.700 -0.783 0.000 0.774 167 E HN 0.280 nan 8.360 nan 0.000 0.506 168 Y N -1.311 119.049 120.300 0.100 0.000 2.536 168 Y HA 0.508 5.206 4.550 0.247 0.000 0.347 168 Y C 0.073 176.113 175.900 0.233 0.000 1.000 168 Y CA -1.519 56.667 58.100 0.143 0.000 1.051 168 Y CB 1.467 39.996 38.460 0.116 0.000 1.259 168 Y HN -0.044 nan 8.280 nan 0.000 0.468 169 C N -1.025 118.500 119.300 0.375 0.000 3.323 169 C HA 0.985 5.602 4.460 0.262 0.000 0.324 169 C C 0.553 175.751 174.990 0.345 0.000 1.428 169 C CA -0.800 58.367 59.018 0.248 0.000 1.368 169 C CB 1.153 28.935 27.740 0.070 0.000 1.731 169 C HN 1.140 nan 8.230 nan 0.000 0.455 170 G N -0.178 108.712 108.800 0.151 0.000 2.621 170 G HA2 0.630 4.747 3.960 0.262 0.000 0.271 170 G HA3 0.630 4.747 3.960 0.262 0.000 0.271 170 G C -0.773 174.256 174.900 0.216 0.000 1.236 170 G CA 0.193 45.425 45.100 0.219 0.000 0.958 170 G HN 1.545 nan 8.290 nan 0.000 0.512 171 H N -3.706 115.507 119.070 0.239 0.000 3.037 171 H HA 0.574 5.311 4.556 0.302 0.000 0.336 171 H C 0.146 175.611 175.328 0.229 0.000 1.323 171 H CA -0.650 55.516 56.048 0.198 0.000 1.159 171 H CB 0.483 30.391 29.762 0.245 0.000 1.882 171 H HN 0.826 nan 8.280 nan 0.000 0.535 172 G N 0.335 109.310 108.800 0.291 0.000 2.594 172 G HA2 0.422 4.539 3.960 0.262 0.000 0.243 172 G HA3 0.422 4.539 3.960 0.262 0.000 0.243 172 G C -0.622 174.467 174.900 0.315 0.000 1.229 172 G CA -0.139 45.123 45.100 0.270 0.000 0.843 172 G HN 0.883 nan 8.290 nan 0.000 0.578 173 I N -0.052 120.661 120.570 0.239 0.000 2.918 173 I HA 0.669 4.997 4.170 0.262 0.000 0.301 173 I C 0.342 176.564 176.117 0.175 0.000 1.312 173 I CA 0.064 61.484 61.300 0.201 0.000 1.007 173 I CB 1.908 40.040 38.000 0.220 0.000 1.281 173 I HN 0.950 nan 8.210 nan 0.000 0.440 174 G N 4.993 113.877 108.800 0.140 0.000 2.667 174 G HA2 0.103 4.220 3.960 0.262 0.000 0.081 174 G HA3 0.103 4.220 3.960 0.262 0.000 0.081 174 G C 0.174 175.096 174.900 0.037 0.000 1.105 174 G CA -0.385 44.850 45.100 0.225 0.000 1.326 174 G HN 0.518 nan 8.290 nan 0.000 0.603 175 R N 0.617 120.967 120.500 -0.249 0.000 2.235 175 R HA 0.187 4.684 4.340 0.262 0.000 0.213 175 R C 1.214 177.483 176.300 -0.051 0.000 1.059 175 R CA 0.802 56.690 56.100 -0.354 0.000 0.997 175 R CB -0.014 30.038 30.300 -0.413 0.000 0.884 175 R HN 0.392 nan 8.270 nan 0.000 0.462 176 G N -0.816 107.914 108.800 -0.117 0.000 2.388 176 G HA2 0.190 4.307 3.960 0.262 0.000 0.330 176 G HA3 0.190 4.307 3.960 0.262 0.000 0.330 176 G C -0.155 174.432 174.900 -0.523 0.000 1.142 176 G CA -0.656 44.330 45.100 -0.190 0.000 0.908 176 G HN -0.053 nan 8.290 nan 0.000 0.473 177 F N 1.371 120.746 119.950 -0.958 0.000 2.051 177 F HA 0.019 4.722 4.527 0.293 0.000 0.296 177 F C 0.821 176.142 175.800 -0.798 0.000 1.122 177 F CA 0.867 58.210 58.000 -1.094 0.000 1.201 177 F CB -0.393 38.053 39.000 -0.923 0.000 0.978 177 F HN 0.428 nan 8.300 nan 0.000 0.472 178 H N 0.306 119.247 119.070 -0.216 0.000 2.685 178 H HA 0.431 4.976 4.556 -0.018 0.000 0.307 178 H C -0.537 174.787 175.328 -0.007 0.000 1.017 178 H CA -0.633 55.278 56.048 -0.229 0.000 1.237 178 H CB 0.704 30.236 29.762 -0.383 0.000 1.409 178 H HN 0.193 nan 8.280 nan 0.000 0.488 179 E N 1.626 121.932 120.200 0.177 0.000 2.316 179 E HA 0.279 4.786 4.350 0.262 0.000 0.258 179 E C -0.332 176.360 176.600 0.153 0.000 0.952 179 E CA -1.098 55.385 56.400 0.138 0.000 0.818 179 E CB 1.925 31.695 29.700 0.115 0.000 1.260 179 E HN 0.526 nan 8.360 nan 0.000 0.416 180 E N 1.847 122.109 120.200 0.104 0.000 2.392 180 E HA 0.132 4.640 4.350 0.262 0.000 0.259 180 E C -2.005 174.639 176.600 0.074 0.000 1.108 180 E CA -1.348 55.098 56.400 0.076 0.000 0.916 180 E CB 0.384 30.111 29.700 0.045 0.000 0.989 180 E HN 0.252 nan 8.360 nan 0.000 0.432 181 P HA 0.106 nan 4.420 nan 0.000 0.287 181 P C -1.070 176.230 177.300 0.000 0.000 1.296 181 P CA -0.547 62.541 63.100 -0.020 0.000 0.811 181 P CB 0.825 32.464 31.700 -0.102 0.000 1.211 182 Q N -0.437 119.351 119.800 -0.020 0.000 2.261 182 Q HA 0.390 4.887 4.340 0.262 0.000 0.252 182 Q C -0.683 175.263 176.000 -0.090 0.000 0.915 182 Q CA -0.653 55.149 55.803 -0.002 0.000 0.915 182 Q CB 1.264 29.997 28.738 -0.008 0.000 1.204 182 Q HN 0.160 nan 8.270 nan 0.000 0.421 183 V N 4.497 124.356 119.914 -0.091 0.000 2.266 183 V HA 0.153 4.430 4.120 0.262 0.000 0.271 183 V C -0.499 175.390 176.094 -0.341 0.000 1.032 183 V CA -0.565 61.618 62.300 -0.195 0.000 0.806 183 V CB 0.372 32.130 31.823 -0.108 0.000 1.052 183 V HN 0.586 nan 8.190 nan 0.000 0.449 184 L N 3.445 124.477 121.223 -0.319 0.000 2.439 184 L HA 0.301 4.798 4.340 0.262 0.000 0.269 184 L C 0.977 177.628 176.870 -0.366 0.000 1.179 184 L CA 0.566 55.183 54.840 -0.372 0.000 0.828 184 L CB -0.046 41.690 42.059 -0.539 0.000 1.106 184 L HN 0.564 nan 8.230 nan 0.000 0.467 185 H N 1.953 121.115 119.070 0.154 0.000 2.507 185 H HA 0.280 4.993 4.556 0.262 0.000 0.294 185 H C -1.128 174.367 175.328 0.278 0.000 1.064 185 H CA -0.165 56.004 56.048 0.200 0.000 1.138 185 H CB -0.182 29.719 29.762 0.231 0.000 1.515 185 H HN 0.530 nan 8.280 nan 0.000 0.547 186 Y N -3.177 117.191 120.300 0.113 0.000 2.638 186 Y HA 0.365 5.070 4.550 0.259 0.000 0.335 186 Y C -1.276 174.653 175.900 0.048 0.000 1.155 186 Y CA -2.155 55.999 58.100 0.090 0.000 1.046 186 Y CB 0.751 39.261 38.460 0.084 0.000 1.303 186 Y HN -0.156 nan 8.280 nan 0.000 0.460 187 D N 1.250 121.696 120.400 0.077 0.000 2.383 187 D HA 0.410 5.208 4.640 0.262 0.000 0.252 187 D C -0.829 175.429 176.300 -0.071 0.000 1.166 187 D CA 0.718 54.701 54.000 -0.028 0.000 0.879 187 D CB 0.973 41.804 40.800 0.052 0.000 1.164 187 D HN 0.765 nan 8.370 nan 0.000 0.462 188 S N 2.605 118.201 115.700 -0.174 0.000 2.548 188 S HA 0.332 4.959 4.470 0.262 0.000 0.276 188 S C 0.642 175.198 174.600 -0.074 0.000 1.129 188 S CA -0.809 57.318 58.200 -0.121 0.000 0.931 188 S CB 1.002 64.043 63.200 -0.265 0.000 1.068 188 S HN 0.516 nan 8.310 nan 0.000 0.480 189 R N 2.071 122.557 120.500 -0.025 0.000 2.237 189 R HA 0.036 4.534 4.340 0.262 0.000 0.219 189 R C 1.683 177.964 176.300 -0.032 0.000 1.080 189 R CA 0.913 57.000 56.100 -0.021 0.000 0.995 189 R CB 0.034 30.332 30.300 -0.003 0.000 0.875 189 R HN 0.710 nan 8.270 nan 0.000 0.462 190 E N 0.754 120.929 120.200 -0.041 0.000 2.299 190 E HA -0.022 4.485 4.350 0.262 0.000 0.193 190 E C -0.290 176.272 176.600 -0.063 0.000 0.998 190 E CA 0.442 56.816 56.400 -0.043 0.000 0.851 190 E CB 0.431 30.110 29.700 -0.035 0.000 0.795 190 E HN 0.094 nan 8.360 nan 0.000 0.492 191 T N 1.131 115.630 114.554 -0.092 0.000 2.752 191 T HA 0.115 4.622 4.350 0.262 0.000 0.295 191 T C -0.173 174.478 174.700 -0.082 0.000 0.923 191 T CA 0.025 62.062 62.100 -0.106 0.000 1.112 191 T CB 0.216 68.992 68.868 -0.153 0.000 0.884 191 T HN 0.137 nan 8.240 nan 0.000 0.525 192 N N 3.024 121.680 118.700 -0.073 0.000 2.722 192 N HA 0.370 5.267 4.740 0.262 0.000 0.242 192 N C -1.620 173.853 175.510 -0.062 0.000 1.398 192 N CA -0.257 52.758 53.050 -0.059 0.000 0.755 192 N CB 0.647 39.108 38.487 -0.043 0.000 1.268 192 N HN 0.258 nan 8.380 nan 0.000 0.522 193 V N 2.317 122.184 119.914 -0.079 0.000 2.482 193 V HA 0.364 4.641 4.120 0.262 0.000 0.295 193 V C -0.031 176.014 176.094 -0.082 0.000 1.026 193 V CA -0.721 61.528 62.300 -0.085 0.000 0.856 193 V CB 1.649 33.397 31.823 -0.125 0.000 1.001 193 V HN 0.128 nan 8.190 nan 0.000 0.424 194 V N 6.019 125.900 119.914 -0.055 0.000 2.406 194 V HA 0.334 4.611 4.120 0.262 0.000 0.272 194 V C 0.206 176.281 176.094 -0.031 0.000 1.043 194 V CA -0.578 61.698 62.300 -0.039 0.000 0.915 194 V CB 1.304 33.114 31.823 -0.022 0.000 0.988 194 V HN 0.578 nan 8.190 nan 0.000 0.466 195 L N 6.038 127.248 121.223 -0.022 0.000 2.485 195 L HA 0.255 4.752 4.340 0.262 0.000 0.275 195 L C 0.378 177.272 176.870 0.039 0.000 1.207 195 L CA 0.777 55.627 54.840 0.018 0.000 0.855 195 L CB 0.035 42.135 42.059 0.068 0.000 1.114 195 L HN 0.634 nan 8.230 nan 0.000 0.485 196 K N 3.597 124.034 120.400 0.062 0.000 2.469 196 K HA 0.503 4.981 4.320 0.262 0.000 0.254 196 K C -2.530 174.115 176.600 0.075 0.000 0.939 196 K CA -1.821 54.499 56.287 0.056 0.000 0.812 196 K CB 1.724 34.250 32.500 0.043 0.000 1.301 196 K HN 0.247 nan 8.250 nan 0.000 0.433 197 P HA -0.011 nan 4.420 nan 0.000 0.266 197 P C 0.532 177.865 177.300 0.056 0.000 1.195 197 P CA 0.855 63.987 63.100 0.054 0.000 0.768 197 P CB 0.566 32.288 31.700 0.037 0.000 0.838 198 G N 1.418 110.250 108.800 0.054 0.000 2.195 198 G HA2 -0.264 3.853 3.960 0.262 0.000 0.246 198 G HA3 -0.264 3.853 3.960 0.262 0.000 0.246 198 G C 0.177 175.127 174.900 0.084 0.000 0.984 198 G CA -0.307 44.825 45.100 0.053 0.000 0.633 198 G HN 0.449 nan 8.290 nan 0.000 0.525 199 M N 2.211 121.885 119.600 0.123 0.000 2.217 199 M HA 0.445 5.082 4.480 0.262 0.000 0.354 199 M C 0.640 177.064 176.300 0.207 0.000 1.225 199 M CA 0.751 56.168 55.300 0.194 0.000 1.137 199 M CB 0.977 33.731 32.600 0.258 0.000 1.576 199 M HN 0.385 nan 8.290 nan 0.000 0.461 200 T N 1.444 116.126 114.554 0.213 0.000 2.809 200 T HA 0.783 5.291 4.350 0.262 0.000 0.284 200 T C -0.771 174.065 174.700 0.226 0.000 0.992 200 T CA -0.743 61.423 62.100 0.110 0.000 0.957 200 T CB 0.710 69.633 68.868 0.091 0.000 0.942 200 T HN 0.573 nan 8.240 nan 0.000 0.439 201 F N -0.848 119.119 119.950 0.029 0.000 2.745 201 F HA 0.856 5.527 4.527 0.240 0.000 0.316 201 F C -0.437 175.337 175.800 -0.044 0.000 1.155 201 F CA -1.214 56.779 58.000 -0.012 0.000 0.937 201 F CB 0.924 39.922 39.000 -0.003 0.000 1.361 201 F HN 0.687 nan 8.300 nan 0.000 0.472 202 T N -0.603 113.990 114.554 0.065 0.000 2.940 202 T HA 0.831 5.338 4.350 0.262 0.000 0.288 202 T C -0.870 173.964 174.700 0.223 0.000 1.033 202 T CA -0.668 61.428 62.100 -0.007 0.000 1.033 202 T CB 1.758 70.499 68.868 -0.211 0.000 1.079 202 T HN 0.723 nan 8.240 nan 0.000 0.496 203 I N 1.888 122.598 120.570 0.234 0.000 2.478 203 I HA 0.377 4.704 4.170 0.262 0.000 0.287 203 I C -0.412 175.877 176.117 0.287 0.000 1.042 203 I CA -0.697 60.833 61.300 0.383 0.000 1.067 203 I CB 1.932 40.128 38.000 0.327 0.000 1.233 203 I HN 0.950 nan 8.210 nan 0.000 0.431 204 E N 6.491 126.881 120.200 0.317 0.000 3.711 204 E HA 0.259 4.766 4.350 0.262 0.000 0.267 204 E C -2.910 173.461 176.600 -0.383 0.000 1.198 204 E CA -1.567 54.854 56.400 0.034 0.000 1.150 204 E CB 0.774 30.582 29.700 0.180 0.000 1.297 204 E HN 0.202 nan 8.360 nan 0.000 0.399 205 P HA -0.014 nan 4.420 nan 0.000 0.268 205 P C -0.381 176.807 177.300 -0.188 0.000 1.204 205 P CA 0.188 62.864 63.100 -0.706 0.000 0.768 205 P CB 0.823 32.319 31.700 -0.340 0.000 0.842 206 M N 3.015 122.580 119.600 -0.058 0.000 2.101 206 M HA 0.295 4.932 4.480 0.262 0.000 0.340 206 M C -0.565 175.749 176.300 0.023 0.000 1.057 206 M CA -0.736 54.565 55.300 0.002 0.000 0.984 206 M CB 1.637 34.265 32.600 0.046 0.000 1.560 206 M HN 0.055 nan 8.290 nan 0.000 0.435 207 V N 3.997 123.908 119.914 -0.005 0.000 2.448 207 V HA 0.430 4.708 4.120 0.262 0.000 0.295 207 V C -0.368 175.676 176.094 -0.085 0.000 1.025 207 V CA -0.973 61.321 62.300 -0.010 0.000 0.859 207 V CB 1.729 33.552 31.823 0.001 0.000 0.988 207 V HN 0.729 nan 8.190 nan 0.000 0.431 208 N N 2.617 121.286 118.700 -0.052 0.000 2.443 208 N HA 0.556 5.454 4.740 0.262 0.000 0.295 208 N C 0.870 176.305 175.510 -0.124 0.000 1.076 208 N CA -0.080 52.922 53.050 -0.080 0.000 0.919 208 N CB 2.046 40.525 38.487 -0.014 0.000 1.176 208 N HN 0.705 nan 8.380 nan 0.000 0.487 209 A N 1.367 124.071 122.820 -0.193 0.000 1.929 209 A HA 0.150 4.627 4.320 0.262 0.000 0.216 209 A C 1.276 178.938 177.584 0.129 0.000 1.176 209 A CA 1.611 53.562 52.037 -0.144 0.000 0.628 209 A CB -0.622 18.292 19.000 -0.145 0.000 0.816 209 A HN 0.632 nan 8.150 nan 0.000 0.444 210 G N -0.507 108.325 108.800 0.053 0.000 3.182 210 G HA2 0.408 4.525 3.960 0.262 0.000 0.167 210 G HA3 0.408 4.525 3.960 0.262 0.000 0.167 210 G C -0.101 174.832 174.900 0.055 0.000 1.537 210 G CA -0.600 44.537 45.100 0.062 0.000 1.046 210 G HN 0.347 nan 8.290 nan 0.000 0.580 211 K N 0.477 120.897 120.400 0.032 0.000 2.168 211 K HA 0.151 4.628 4.320 0.262 0.000 0.258 211 K C 1.450 178.059 176.600 0.015 0.000 1.010 211 K CA -0.109 56.191 56.287 0.022 0.000 0.929 211 K CB 1.421 33.928 32.500 0.012 0.000 0.998 211 K HN 0.570 nan 8.250 nan 0.000 0.479 212 K N 0.410 120.814 120.400 0.006 0.000 2.217 212 K HA -0.056 4.421 4.320 0.262 0.000 0.202 212 K C -0.242 176.353 176.600 -0.008 0.000 1.051 212 K CA 0.894 57.178 56.287 -0.004 0.000 0.952 212 K CB 0.079 32.560 32.500 -0.031 0.000 0.736 212 K HN 0.346 nan 8.250 nan 0.000 0.453 213 E N 1.968 122.162 120.200 -0.011 0.000 2.442 213 E HA 0.059 4.567 4.350 0.262 0.000 0.262 213 E C 0.195 176.798 176.600 0.005 0.000 1.004 213 E CA 0.250 56.644 56.400 -0.010 0.000 0.928 213 E CB 0.418 30.112 29.700 -0.010 0.000 0.937 213 E HN 0.465 nan 8.360 nan 0.000 0.446 214 I N -1.123 119.453 120.570 0.011 0.000 3.170 214 I HA 0.700 5.027 4.170 0.262 0.000 0.312 214 I C -0.415 175.717 176.117 0.024 0.000 1.085 214 I CA -1.336 59.982 61.300 0.030 0.000 0.999 214 I CB 1.962 40.006 38.000 0.073 0.000 1.233 214 I HN 0.050 nan 8.210 nan 0.000 0.467 215 R N 1.349 121.869 120.500 0.032 0.000 2.564 215 R HA 0.451 4.949 4.340 0.262 0.000 0.284 215 R C -1.405 174.919 176.300 0.039 0.000 1.031 215 R CA -0.701 55.415 56.100 0.026 0.000 0.904 215 R CB 2.302 32.613 30.300 0.018 0.000 1.199 215 R HN 0.776 nan 8.270 nan 0.000 0.443 216 T N 3.976 118.552 114.554 0.037 0.000 2.799 216 T HA 0.356 4.863 4.350 0.262 0.000 0.286 216 T C 1.033 175.755 174.700 0.036 0.000 0.973 216 T CA -0.605 61.524 62.100 0.049 0.000 1.035 216 T CB 0.793 69.683 68.868 0.037 0.000 0.932 216 T HN 0.154 nan 8.240 nan 0.000 0.469 217 M N 2.176 121.808 119.600 0.054 0.000 2.036 217 M HA 0.231 4.868 4.480 0.262 0.000 0.276 217 M C 1.353 177.672 176.300 0.032 0.000 1.262 217 M CA 0.122 55.450 55.300 0.047 0.000 1.097 217 M CB -0.140 32.500 32.600 0.066 0.000 1.386 217 M HN 0.526 nan 8.290 nan 0.000 0.482 218 K N 0.654 121.072 120.400 0.029 0.000 2.476 218 K HA -0.030 4.448 4.320 0.262 0.000 0.196 218 K C 0.153 176.767 176.600 0.023 0.000 1.025 218 K CA 0.248 56.544 56.287 0.015 0.000 1.138 218 K CB -0.143 32.364 32.500 0.011 0.000 0.860 218 K HN 0.504 nan 8.250 nan 0.000 0.515 219 D N -0.623 119.810 120.400 0.054 0.000 2.369 219 D HA 0.040 4.837 4.640 0.262 0.000 0.211 219 D C 1.051 177.390 176.300 0.065 0.000 1.077 219 D CA 0.140 54.196 54.000 0.092 0.000 0.842 219 D CB 0.175 41.064 40.800 0.150 0.000 0.947 219 D HN 0.127 nan 8.370 nan 0.000 0.509 220 G N -0.444 108.333 108.800 -0.038 0.000 2.168 220 G HA2 -0.320 3.798 3.960 0.262 0.000 0.257 220 G HA3 -0.320 3.798 3.960 0.262 0.000 0.257 220 G C 0.296 174.924 174.900 -0.453 0.000 0.997 220 G CA 0.684 45.637 45.100 -0.245 0.000 0.708 220 G HN 0.456 nan 8.290 nan 0.000 0.520 221 W N -1.298 120.066 121.300 0.106 0.000 4.977 221 W HA 0.251 5.060 4.660 0.248 0.000 0.185 221 W C 1.177 177.808 176.519 0.187 0.000 1.003 221 W CA 0.375 57.826 57.345 0.177 0.000 1.997 221 W CB -0.083 29.494 29.460 0.196 0.000 0.712 221 W HN 0.154 nan 8.180 nan 0.000 1.014 222 T N 3.172 117.962 114.554 0.393 0.000 2.871 222 T HA 0.245 4.753 4.350 0.262 0.000 0.296 222 T C -0.155 174.638 174.700 0.154 0.000 0.998 222 T CA 0.406 62.651 62.100 0.241 0.000 1.162 222 T CB 0.550 69.518 68.868 0.166 0.000 0.947 222 T HN -0.284 nan 8.240 nan 0.000 0.536 223 V N 5.152 125.123 119.914 0.095 0.000 2.448 223 V HA 0.472 4.749 4.120 0.262 0.000 0.295 223 V C 0.175 176.280 176.094 0.019 0.000 1.025 223 V CA -0.795 61.532 62.300 0.045 0.000 0.859 223 V CB 1.746 33.557 31.823 -0.021 0.000 0.988 223 V HN 0.761 nan 8.190 nan 0.000 0.431 224 K N 1.472 121.889 120.400 0.028 0.000 2.350 224 K HA 0.642 5.119 4.320 0.262 0.000 0.241 224 K C -0.162 176.448 176.600 0.016 0.000 0.994 224 K CA -0.802 55.495 56.287 0.016 0.000 0.839 224 K CB 2.144 34.656 32.500 0.019 0.000 1.244 224 K HN 0.779 nan 8.250 nan 0.000 0.443 225 T N -1.331 113.227 114.554 0.007 0.000 2.919 225 T HA 0.089 4.596 4.350 0.262 0.000 0.302 225 T C 1.066 175.772 174.700 0.009 0.000 1.031 225 T CA -0.426 61.679 62.100 0.007 0.000 1.127 225 T CB 1.259 70.125 68.868 -0.002 0.000 0.952 225 T HN 0.643 nan 8.240 nan 0.000 0.540 226 K N 1.213 121.619 120.400 0.009 0.000 2.063 226 K HA -0.174 4.304 4.320 0.262 0.000 0.208 226 K C 1.344 177.948 176.600 0.006 0.000 1.048 226 K CA 1.920 58.212 56.287 0.007 0.000 0.928 226 K CB -0.219 32.284 32.500 0.004 0.000 0.713 226 K HN 0.860 nan 8.250 nan 0.000 0.442 227 D N -0.344 120.059 120.400 0.006 0.000 2.328 227 D HA -0.056 4.741 4.640 0.262 0.000 0.226 227 D C -0.152 176.151 176.300 0.006 0.000 1.066 227 D CA 0.006 54.010 54.000 0.006 0.000 0.861 227 D CB 0.187 40.992 40.800 0.009 0.000 0.912 227 D HN 0.041 nan 8.370 nan 0.000 0.521 228 R N -0.244 120.258 120.500 0.004 0.000 3.770 228 R HA -0.144 4.353 4.340 0.262 0.000 0.305 228 R C -0.084 176.215 176.300 -0.002 0.000 1.184 228 R CA 0.925 57.026 56.100 0.002 0.000 0.823 228 R CB -3.299 27.003 30.300 0.004 0.000 1.285 228 R HN 0.588 nan 8.270 nan 0.000 0.499 229 S N -0.661 115.037 115.700 -0.004 0.000 2.632 229 S HA 0.591 5.218 4.470 0.262 0.000 0.267 229 S C 1.013 175.596 174.600 -0.029 0.000 1.276 229 S CA -1.046 57.148 58.200 -0.010 0.000 0.998 229 S CB 1.649 64.848 63.200 -0.003 0.000 0.953 229 S HN 0.260 nan 8.310 nan 0.000 0.547 230 L N 1.654 122.849 121.223 -0.046 0.000 2.461 230 L HA 0.371 4.868 4.340 0.262 0.000 0.272 230 L C 0.658 177.466 176.870 -0.103 0.000 1.197 230 L CA -0.065 54.732 54.840 -0.070 0.000 0.836 230 L CB 0.912 42.920 42.059 -0.085 0.000 1.105 230 L HN 0.798 nan 8.230 nan 0.000 0.477 231 S N 1.273 116.918 115.700 -0.093 0.000 2.547 231 S HA 0.830 5.457 4.470 0.262 0.000 0.281 231 S C -0.915 173.626 174.600 -0.098 0.000 1.118 231 S CA -0.407 57.733 58.200 -0.099 0.000 0.947 231 S CB 1.657 64.819 63.200 -0.063 0.000 1.053 231 S HN 0.723 nan 8.310 nan 0.000 0.482 232 A N 3.071 125.828 122.820 -0.105 0.000 2.423 232 A HA 0.900 5.377 4.320 0.262 0.000 0.304 232 A C -0.948 176.602 177.584 -0.057 0.000 1.104 232 A CA -0.648 51.338 52.037 -0.085 0.000 0.757 232 A CB 1.913 20.875 19.000 -0.063 0.000 1.313 232 A HN 0.791 nan 8.150 nan 0.000 0.423 233 Q N 0.124 119.871 119.800 -0.088 0.000 2.353 233 Q HA 0.617 5.115 4.340 0.262 0.000 0.275 233 Q C -2.405 173.508 176.000 -0.146 0.000 1.029 233 Q CA -0.438 55.330 55.803 -0.058 0.000 0.848 233 Q CB 1.864 30.559 28.738 -0.071 0.000 1.390 233 Q HN 0.724 nan 8.270 nan 0.000 0.401 234 Y N 0.534 120.766 120.300 -0.112 0.000 2.512 234 Y HA 0.506 5.211 4.550 0.260 0.000 0.348 234 Y C -0.746 175.077 175.900 -0.128 0.000 0.990 234 Y CA -0.614 57.398 58.100 -0.147 0.000 1.033 234 Y CB 2.536 40.886 38.460 -0.183 0.000 1.259 234 Y HN 0.679 nan 8.280 nan 0.000 0.461 235 E N 1.786 121.972 120.200 -0.023 0.000 2.343 235 E HA 0.438 4.945 4.350 0.262 0.000 0.278 235 E C -1.992 174.532 176.600 -0.127 0.000 0.910 235 E CA -0.684 55.709 56.400 -0.012 0.000 0.757 235 E CB 1.480 31.210 29.700 0.049 0.000 1.218 235 E HN 0.679 nan 8.360 nan 0.000 0.435 236 H N 1.127 120.257 119.070 0.099 0.000 2.851 236 H HA 0.385 5.096 4.556 0.259 0.000 0.372 236 H C -1.024 174.307 175.328 0.006 0.000 1.158 236 H CA -0.496 55.587 56.048 0.058 0.000 1.159 236 H CB 2.368 32.164 29.762 0.056 0.000 1.757 236 H HN 0.422 nan 8.280 nan 0.000 0.546 237 T N 4.018 118.658 114.554 0.144 0.000 2.829 237 T HA 0.567 5.074 4.350 0.262 0.000 0.282 237 T C 0.613 175.266 174.700 -0.078 0.000 0.990 237 T CA -0.595 61.512 62.100 0.011 0.000 1.028 237 T CB 0.401 69.292 68.868 0.038 0.000 0.951 237 T HN 0.488 nan 8.240 nan 0.000 0.460 238 I N -0.185 120.252 120.570 -0.222 0.000 3.174 238 I HA 0.908 5.236 4.170 0.262 0.000 0.313 238 I C -1.284 174.654 176.117 -0.299 0.000 1.155 238 I CA -1.341 59.792 61.300 -0.278 0.000 0.977 238 I CB 2.190 39.970 38.000 -0.366 0.000 1.248 238 I HN 0.394 nan 8.210 nan 0.000 0.453 239 V N 4.052 123.842 119.914 -0.207 0.000 2.588 239 V HA 0.500 4.778 4.120 0.262 0.000 0.304 239 V C -0.429 175.607 176.094 -0.097 0.000 1.042 239 V CA -0.538 61.687 62.300 -0.126 0.000 0.877 239 V CB 1.998 33.780 31.823 -0.069 0.000 0.996 239 V HN 0.621 nan 8.190 nan 0.000 0.425 240 V N 6.854 126.754 119.914 -0.025 0.000 2.555 240 V HA 0.358 4.635 4.120 0.262 0.000 0.286 240 V C 0.956 177.065 176.094 0.025 0.000 1.044 240 V CA 0.612 62.934 62.300 0.037 0.000 1.026 240 V CB 1.058 32.965 31.823 0.139 0.000 0.981 240 V HN 1.098 nan 8.190 nan 0.000 0.480 241 T N 0.413 114.978 114.554 0.018 0.000 2.892 241 T HA 0.289 4.797 4.350 0.262 0.000 0.280 241 T C 0.748 175.464 174.700 0.027 0.000 1.004 241 T CA -0.591 61.515 62.100 0.009 0.000 0.950 241 T CB 1.074 69.935 68.868 -0.012 0.000 1.309 241 T HN 0.509 nan 8.240 nan 0.000 0.592 242 D N 1.033 121.444 120.400 0.018 0.000 2.183 242 D HA -0.070 4.727 4.640 0.262 0.000 0.203 242 D C 1.303 177.626 176.300 0.038 0.000 0.969 242 D CA 1.125 55.140 54.000 0.024 0.000 0.842 242 D CB -0.070 40.739 40.800 0.014 0.000 0.957 242 D HN 0.749 nan 8.370 nan 0.000 0.484 243 N N -0.572 118.153 118.700 0.042 0.000 2.291 243 N HA 0.183 5.080 4.740 0.262 0.000 0.244 243 N C 0.757 176.351 175.510 0.140 0.000 1.216 243 N CA 0.131 53.227 53.050 0.076 0.000 0.879 243 N CB 1.561 40.078 38.487 0.050 0.000 1.167 243 N HN 0.158 nan 8.380 nan 0.000 0.515 244 G N 0.159 109.034 108.800 0.124 0.000 2.458 244 G HA2 0.222 4.340 3.960 0.262 0.000 0.066 244 G HA3 0.222 4.340 3.960 0.262 0.000 0.066 244 G C -1.477 173.461 174.900 0.063 0.000 0.986 244 G CA -0.001 45.202 45.100 0.172 0.000 1.131 244 G HN 0.849 nan 8.290 nan 0.000 0.453 245 C N -1.072 118.220 119.300 -0.014 0.000 3.321 245 C HA 0.879 5.497 4.460 0.262 0.000 0.329 245 C C -1.121 173.811 174.990 -0.096 0.000 1.394 245 C CA -0.492 58.495 59.018 -0.051 0.000 1.291 245 C CB 1.296 29.001 27.740 -0.059 0.000 1.606 245 C HN 1.133 nan 8.230 nan 0.000 0.463 246 E N 0.853 120.986 120.200 -0.111 0.000 2.224 246 E HA 0.610 5.117 4.350 0.262 0.000 0.265 246 E C -1.164 175.346 176.600 -0.150 0.000 0.878 246 E CA -0.595 55.731 56.400 -0.123 0.000 0.759 246 E CB 1.338 30.979 29.700 -0.098 0.000 1.164 246 E HN 0.693 nan 8.360 nan 0.000 0.414 247 I N 6.454 126.914 120.570 -0.183 0.000 2.379 247 I HA 0.028 4.356 4.170 0.262 0.000 0.290 247 I C 1.115 177.124 176.117 -0.180 0.000 1.063 247 I CA 0.002 61.161 61.300 -0.234 0.000 1.351 247 I CB 0.681 38.452 38.000 -0.382 0.000 1.410 247 I HN 0.640 nan 8.210 nan 0.000 0.505 248 L N 4.825 125.973 121.223 -0.125 0.000 2.492 248 L HA -0.008 4.489 4.340 0.262 0.000 0.223 248 L C 1.518 178.371 176.870 -0.028 0.000 1.132 248 L CA 0.634 55.432 54.840 -0.070 0.000 0.850 248 L CB -0.478 41.553 42.059 -0.047 0.000 0.966 248 L HN 0.739 nan 8.230 nan 0.000 0.454 249 T N -2.904 111.645 114.554 -0.009 0.000 3.266 249 T HA 0.274 4.781 4.350 0.262 0.000 0.278 249 T C 0.039 174.816 174.700 0.129 0.000 1.010 249 T CA -0.399 61.767 62.100 0.110 0.000 0.909 249 T CB -0.076 68.944 68.868 0.253 0.000 1.122 249 T HN -0.077 nan 8.240 nan 0.000 0.536 250 L N 2.526 123.710 121.223 -0.065 0.000 2.485 250 L HA 0.399 4.897 4.340 0.262 0.000 0.275 250 L C 0.319 177.231 176.870 0.070 0.000 1.207 250 L CA 0.352 55.154 54.840 -0.063 0.000 0.855 250 L CB 0.362 42.336 42.059 -0.142 0.000 1.114 250 L HN 0.267 nan 8.230 nan 0.000 0.485 251 R N 2.623 123.196 120.500 0.123 0.000 2.902 251 R HA 0.311 4.808 4.340 0.262 0.000 0.258 251 R C 0.623 176.963 176.300 0.067 0.000 1.071 251 R CA -1.058 55.102 56.100 0.101 0.000 1.024 251 R CB 0.928 31.300 30.300 0.121 0.000 1.184 251 R HN 0.422 nan 8.270 nan 0.000 0.492 252 K N 1.540 121.973 120.400 0.054 0.000 2.147 252 K HA -0.150 4.327 4.320 0.262 0.000 0.205 252 K C 0.926 177.553 176.600 0.044 0.000 1.049 252 K CA 1.905 58.215 56.287 0.039 0.000 0.936 252 K CB -0.094 32.427 32.500 0.035 0.000 0.722 252 K HN 0.709 nan 8.250 nan 0.000 0.446 253 D N -0.414 120.020 120.400 0.057 0.000 2.355 253 D HA -0.078 4.720 4.640 0.262 0.000 0.218 253 D C -0.125 176.228 176.300 0.089 0.000 1.004 253 D CA -0.082 53.953 54.000 0.059 0.000 0.880 253 D CB -0.164 40.663 40.800 0.044 0.000 0.911 253 D HN -0.012 nan 8.370 nan 0.000 0.528 254 D N 1.375 121.846 120.400 0.119 0.000 2.443 254 D HA 0.008 4.805 4.640 0.262 0.000 0.239 254 D C 0.728 177.103 176.300 0.124 0.000 1.136 254 D CA 0.736 54.851 54.000 0.191 0.000 0.879 254 D CB 1.348 42.254 40.800 0.176 0.000 1.195 254 D HN 0.178 nan 8.370 nan 0.000 0.443 255 T N 0.086 114.761 114.554 0.202 0.000 3.275 255 T HA 0.450 4.958 4.350 0.262 0.000 0.265 255 T C 0.385 175.045 174.700 -0.067 0.000 0.978 255 T CA -0.547 61.615 62.100 0.104 0.000 0.923 255 T CB -0.250 68.719 68.868 0.168 0.000 1.126 255 T HN 0.320 nan 8.240 nan 0.000 0.538 256 I N 0.810 121.214 120.570 -0.276 0.000 2.802 256 I HA 0.544 4.872 4.170 0.262 0.000 0.298 256 I C -2.849 173.091 176.117 -0.295 0.000 1.176 256 I CA -2.932 58.087 61.300 -0.467 0.000 1.025 256 I CB 2.639 39.998 38.000 -1.068 0.000 1.243 256 I HN -0.039 nan 8.210 nan 0.000 0.424 257 P HA 0.235 nan 4.420 nan 0.000 0.271 257 P C -0.037 177.144 177.300 -0.199 0.000 1.218 257 P CA -0.170 62.822 63.100 -0.180 0.000 0.780 257 P CB 1.087 32.694 31.700 -0.156 0.000 0.901 258 A N 3.278 126.001 122.820 -0.161 0.000 1.898 258 A HA -0.051 4.427 4.320 0.262 0.000 0.216 258 A C 0.950 178.439 177.584 -0.159 0.000 1.181 258 A CA 1.213 53.151 52.037 -0.165 0.000 0.620 258 A CB -0.810 18.117 19.000 -0.122 0.000 0.819 258 A HN 0.545 nan 8.150 nan 0.000 0.442 259 I N 0.760 121.247 120.570 -0.138 0.000 2.330 259 I HA 0.305 4.633 4.170 0.262 0.000 0.289 259 I C -1.024 174.998 176.117 -0.157 0.000 1.001 259 I CA -0.211 61.010 61.300 -0.132 0.000 1.193 259 I CB 1.462 39.399 38.000 -0.105 0.000 1.345 259 I HN 0.115 nan 8.210 nan 0.000 0.461 260 I N 5.855 126.318 120.570 -0.180 0.000 2.306 260 I HA 0.244 4.571 4.170 0.262 0.000 0.288 260 I C 0.044 175.966 176.117 -0.326 0.000 1.036 260 I CA 0.002 61.153 61.300 -0.248 0.000 1.221 260 I CB 0.972 38.833 38.000 -0.232 0.000 1.385 260 I HN 0.515 nan 8.210 nan 0.000 0.472 261 S N 5.298 120.797 115.700 -0.336 0.000 2.608 261 S HA 0.577 5.204 4.470 0.262 0.000 0.291 261 S C -0.406 173.925 174.600 -0.448 0.000 1.146 261 S CA -0.659 57.363 58.200 -0.297 0.000 1.043 261 S CB 1.264 64.374 63.200 -0.150 0.000 1.037 261 S HN 0.469 nan 8.310 nan 0.000 0.520 262 H N 0.000 119.057 119.070 -0.022 0.000 2.539 262 H HA 0.000 4.712 4.556 0.261 0.000 0.296 262 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 262 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 262 H HN 0.000 nan 8.280 nan 0.000 0.496