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 2gu7_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 DTIPAIISHD E 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 0.000 174.656 174.600 0.093 0.000 1.055 4 S CA 0.000 58.254 58.200 0.089 0.000 1.107 4 S CB 0.000 63.264 63.200 0.107 0.000 0.593 5 I N 3.596 124.212 120.570 0.078 0.000 2.287 5 I HA 0.274 4.595 4.170 0.252 0.000 0.290 5 I C 0.478 176.635 176.117 0.067 0.000 1.069 5 I CA -0.663 60.678 61.300 0.067 0.000 1.237 5 I CB 0.347 38.377 38.000 0.050 0.000 1.418 5 I HN 0.373 nan 8.210 nan 0.000 0.481 6 K N 4.138 124.581 120.400 0.071 0.000 2.436 6 K HA 0.105 4.576 4.320 0.252 0.000 0.275 6 K C 0.805 177.417 176.600 0.020 0.000 0.999 6 K CA -0.064 56.260 56.287 0.061 0.000 0.980 6 K CB 0.558 33.080 32.500 0.037 0.000 0.919 6 K HN 0.699 nan 8.250 nan 0.000 0.484 7 T N -0.966 113.595 114.554 0.013 0.000 2.849 7 T HA 0.194 4.695 4.350 0.252 0.000 0.284 7 T C -1.726 172.951 174.700 -0.039 0.000 1.004 7 T CA -1.773 60.325 62.100 -0.004 0.000 1.021 7 T CB 0.950 69.823 68.868 0.008 0.000 1.013 7 T HN 0.156 nan 8.240 nan 0.000 0.527 8 P HA -0.107 nan 4.420 nan 0.000 0.218 8 P C 1.299 178.556 177.300 -0.071 0.000 1.146 8 P CA 1.125 64.196 63.100 -0.048 0.000 0.813 8 P CB 0.134 31.814 31.700 -0.033 0.000 0.778 9 E N -0.802 119.356 120.200 -0.070 0.000 2.086 9 E HA -0.136 4.365 4.350 0.252 0.000 0.190 9 E C 1.348 177.840 176.600 -0.179 0.000 0.975 9 E CA 0.729 57.074 56.400 -0.091 0.000 0.813 9 E CB -0.207 29.462 29.700 -0.052 0.000 0.768 9 E HN 0.109 nan 8.360 nan 0.000 0.457 10 D N 0.715 120.994 120.400 -0.202 0.000 2.144 10 D HA -0.124 4.667 4.640 0.252 0.000 0.200 10 D C 2.025 178.019 176.300 -0.509 0.000 0.978 10 D CA 0.803 54.526 54.000 -0.462 0.000 0.833 10 D CB -0.055 40.621 40.800 -0.205 0.000 0.961 10 D HN 0.322 nan 8.370 nan 0.000 0.470 11 I N 0.834 121.252 120.570 -0.252 0.000 2.286 11 I HA -0.240 4.081 4.170 0.252 0.000 0.248 11 I C 2.387 178.386 176.117 -0.197 0.000 1.115 11 I CA 0.912 62.098 61.300 -0.189 0.000 1.392 11 I CB -0.081 37.855 38.000 -0.108 0.000 1.065 11 I HN -0.101 nan 8.210 nan 0.000 0.418 12 E N 1.716 121.806 120.200 -0.184 0.000 2.110 12 E HA -0.210 4.291 4.350 0.252 0.000 0.193 12 E C 1.998 178.492 176.600 -0.177 0.000 0.988 12 E CA 1.574 57.886 56.400 -0.147 0.000 0.804 12 E CB -0.039 29.594 29.700 -0.113 0.000 0.745 12 E HN 0.323 nan 8.360 nan 0.000 0.458 13 K N -0.472 119.753 120.400 -0.292 0.000 2.097 13 K HA -0.051 4.420 4.320 0.252 0.000 0.205 13 K C 2.141 178.596 176.600 -0.242 0.000 1.050 13 K CA 1.350 57.453 56.287 -0.306 0.000 0.938 13 K CB -0.142 32.017 32.500 -0.568 0.000 0.718 13 K HN 0.207 nan 8.250 nan 0.000 0.442 14 M N 0.679 120.094 119.600 -0.308 0.000 2.159 14 M HA -0.135 4.496 4.480 0.252 0.000 0.263 14 M C 1.981 178.239 176.300 -0.070 0.000 1.063 14 M CA 1.549 56.776 55.300 -0.122 0.000 1.110 14 M CB -0.627 31.910 32.600 -0.105 0.000 1.374 14 M HN 0.137 nan 8.290 nan 0.000 0.411 15 R N -0.576 119.867 120.500 -0.094 0.000 2.081 15 R HA -0.089 4.402 4.340 0.252 0.000 0.235 15 R C 2.223 178.497 176.300 -0.043 0.000 1.131 15 R CA 1.174 57.234 56.100 -0.066 0.000 0.960 15 R CB -0.483 29.773 30.300 -0.072 0.000 0.856 15 R HN 0.229 nan 8.270 nan 0.000 0.436 16 V N 0.939 120.824 119.914 -0.049 0.000 2.307 16 V HA -0.215 4.056 4.120 0.252 0.000 0.245 16 V C 2.463 178.551 176.094 -0.010 0.000 1.045 16 V CA 1.966 64.250 62.300 -0.027 0.000 1.024 16 V CB -0.673 31.132 31.823 -0.030 0.000 0.651 16 V HN 0.383 nan 8.190 nan 0.000 0.449 17 A N 0.470 123.289 122.820 -0.003 0.000 1.902 17 A HA -0.070 4.401 4.320 0.252 0.000 0.217 17 A C 2.395 179.989 177.584 0.016 0.000 1.181 17 A CA 1.910 53.955 52.037 0.012 0.000 0.623 17 A CB -1.165 17.864 19.000 0.049 0.000 0.818 17 A HN 0.527 nan 8.150 nan 0.000 0.443 18 G N -0.663 108.147 108.800 0.017 0.000 2.402 18 G HA2 -0.223 3.888 3.960 0.252 0.000 0.216 18 G HA3 -0.223 3.888 3.960 0.252 0.000 0.216 18 G C 1.728 176.647 174.900 0.032 0.000 1.162 18 G CA 0.969 46.085 45.100 0.026 0.000 0.777 18 G HN 0.567 nan 8.290 nan 0.000 0.539 19 R N -0.017 120.494 120.500 0.017 0.000 2.081 19 R HA 0.063 4.554 4.340 0.252 0.000 0.235 19 R C 2.511 178.838 176.300 0.045 0.000 1.131 19 R CA 1.009 57.125 56.100 0.026 0.000 0.960 19 R CB -0.372 29.934 30.300 0.011 0.000 0.856 19 R HN 0.380 nan 8.270 nan 0.000 0.436 20 L N 0.400 121.643 121.223 0.035 0.000 2.046 20 L HA -0.156 4.335 4.340 0.252 0.000 0.208 20 L C 2.783 179.695 176.870 0.070 0.000 1.077 20 L CA 1.392 56.259 54.840 0.045 0.000 0.747 20 L CB -0.630 41.434 42.059 0.008 0.000 0.896 20 L HN 0.343 nan 8.230 nan 0.000 0.432 21 A N 0.100 122.952 122.820 0.053 0.000 1.883 21 A HA -0.222 4.249 4.320 0.252 0.000 0.217 21 A C 2.530 180.166 177.584 0.086 0.000 1.186 21 A CA 1.966 54.039 52.037 0.060 0.000 0.624 21 A CB -0.825 18.203 19.000 0.047 0.000 0.822 21 A HN 0.416 nan 8.150 nan 0.000 0.444 22 A N -0.250 122.624 122.820 0.091 0.000 1.933 22 A HA -0.173 4.298 4.320 0.252 0.000 0.218 22 A C 1.884 179.531 177.584 0.105 0.000 1.175 22 A CA 1.605 53.705 52.037 0.105 0.000 0.628 22 A CB -0.548 18.517 19.000 0.108 0.000 0.814 22 A HN 0.658 nan 8.150 nan 0.000 0.444 23 E N -0.262 120.004 120.200 0.110 0.000 2.268 23 E HA -0.084 4.417 4.350 0.252 0.000 0.195 23 E C 1.851 178.532 176.600 0.134 0.000 0.995 23 E CA 0.982 57.460 56.400 0.130 0.000 0.836 23 E CB -0.220 29.579 29.700 0.165 0.000 0.763 23 E HN 0.443 nan 8.360 nan 0.000 0.491 24 V N 1.482 121.487 119.914 0.152 0.000 2.427 24 V HA -0.235 4.036 4.120 0.252 0.000 0.248 24 V C 2.248 178.373 176.094 0.051 0.000 1.051 24 V CA 1.352 63.719 62.300 0.112 0.000 1.048 24 V CB -0.356 31.547 31.823 0.134 0.000 0.666 24 V HN 0.276 nan 8.190 nan 0.000 0.456 25 L N -0.394 120.892 121.223 0.104 0.000 2.093 25 L HA -0.156 4.335 4.340 0.252 0.000 0.208 25 L C 2.584 179.566 176.870 0.187 0.000 1.085 25 L CA 1.545 56.490 54.840 0.175 0.000 0.755 25 L CB -0.544 41.615 42.059 0.166 0.000 0.904 25 L HN 0.403 nan 8.230 nan 0.000 0.435 26 E N -0.357 119.910 120.200 0.112 0.000 2.072 26 E HA -0.249 4.252 4.350 0.252 0.000 0.191 26 E C 2.198 178.827 176.600 0.048 0.000 0.985 26 E CA 1.065 57.520 56.400 0.091 0.000 0.801 26 E CB -0.160 29.581 29.700 0.068 0.000 0.750 26 E HN 0.345 nan 8.360 nan 0.000 0.452 27 M N 1.038 120.612 119.600 -0.042 0.000 2.086 27 M HA -0.146 4.485 4.480 0.252 0.000 0.261 27 M C 2.190 178.467 176.300 -0.037 0.000 1.067 27 M CA 1.403 56.605 55.300 -0.163 0.000 1.116 27 M CB -0.270 31.967 32.600 -0.606 0.000 1.348 27 M HN 0.136 nan 8.290 nan 0.000 0.407 28 I N 1.115 121.671 120.570 -0.023 0.000 2.676 28 I HA -0.162 4.159 4.170 0.252 0.000 0.259 28 I C 2.271 178.417 176.117 0.047 0.000 1.194 28 I CA 0.920 62.239 61.300 0.032 0.000 1.473 28 I CB -0.601 37.344 38.000 -0.091 0.000 1.096 28 I HN 0.367 nan 8.210 nan 0.000 0.443 29 E N 1.805 122.060 120.200 0.092 0.000 2.086 29 E HA -0.236 4.265 4.350 0.252 0.000 0.205 29 E C -0.624 175.986 176.600 0.016 0.000 1.027 29 E CA 2.418 58.905 56.400 0.145 0.000 0.830 29 E CB -1.472 28.405 29.700 0.296 0.000 0.751 29 E HN 0.341 nan 8.360 nan 0.000 0.456 30 P HA -0.154 nan 4.420 nan 0.000 0.221 30 P C 0.923 178.053 177.300 -0.284 0.000 1.145 30 P CA 1.289 64.279 63.100 -0.184 0.000 0.795 30 P CB -0.412 31.114 31.700 -0.290 0.000 0.775 31 Y N -0.519 119.715 120.300 -0.109 0.000 2.517 31 Y HA 0.039 4.740 4.550 0.252 0.000 0.281 31 Y C 1.496 177.308 175.900 -0.146 0.000 1.125 31 Y CA -0.009 58.020 58.100 -0.117 0.000 1.283 31 Y CB -0.458 37.926 38.460 -0.126 0.000 1.042 31 Y HN -0.328 nan 8.280 nan 0.000 0.547 32 V N 3.434 123.297 119.914 -0.085 0.000 2.302 32 V HA 0.065 4.336 4.120 0.252 0.000 0.244 32 V C -0.062 175.984 176.094 -0.080 0.000 1.160 32 V CA 0.129 62.323 62.300 -0.176 0.000 1.127 32 V CB -1.061 30.478 31.823 -0.474 0.000 1.253 32 V HN 0.095 nan 8.190 nan 0.000 0.496 33 K N 4.046 124.418 120.400 -0.046 0.000 2.480 33 K HA 0.571 5.042 4.320 0.252 0.000 0.258 33 K C -2.977 173.612 176.600 -0.017 0.000 0.990 33 K CA -2.501 53.771 56.287 -0.025 0.000 0.857 33 K CB 1.715 34.199 32.500 -0.028 0.000 1.384 33 K HN 0.017 nan 8.250 nan 0.000 0.446 34 P HA 0.041 nan 4.420 nan 0.000 0.266 34 P C 0.665 177.961 177.300 -0.007 0.000 1.195 34 P CA 1.168 64.264 63.100 -0.006 0.000 0.768 34 P CB 0.347 32.045 31.700 -0.003 0.000 0.838 35 G N 1.001 109.798 108.800 -0.006 0.000 2.241 35 G HA2 -0.234 3.877 3.960 0.252 0.000 0.244 35 G HA3 -0.234 3.877 3.960 0.252 0.000 0.244 35 G C 0.192 175.089 174.900 -0.005 0.000 0.998 35 G CA 0.031 45.128 45.100 -0.004 0.000 0.621 35 G HN 0.671 nan 8.290 nan 0.000 0.519 36 V N 2.268 122.178 119.914 -0.007 0.000 2.732 36 V HA 0.668 4.939 4.120 0.252 0.000 0.297 36 V C 0.973 177.057 176.094 -0.016 0.000 1.060 36 V CA 0.535 62.832 62.300 -0.006 0.000 1.038 36 V CB 1.600 33.423 31.823 -0.001 0.000 1.003 36 V HN 1.296 nan 8.190 nan 0.000 0.481 37 S N 3.091 118.780 115.700 -0.018 0.000 2.585 37 S HA 0.231 4.852 4.470 0.252 0.000 0.277 37 S C 1.220 175.801 174.600 -0.033 0.000 1.241 37 S CA 0.133 58.319 58.200 -0.022 0.000 1.041 37 S CB 1.412 64.600 63.200 -0.019 0.000 0.987 37 S HN 1.085 nan 8.310 nan 0.000 0.512 38 T N 0.120 114.656 114.554 -0.031 0.000 2.881 38 T HA 0.009 4.510 4.350 0.252 0.000 0.270 38 T C 1.932 176.608 174.700 -0.040 0.000 1.068 38 T CA 1.157 63.235 62.100 -0.037 0.000 1.131 38 T CB -1.213 67.642 68.868 -0.022 0.000 0.871 38 T HN 0.838 nan 8.240 nan 0.000 0.479 39 G N 1.287 110.066 108.800 -0.036 0.000 2.418 39 G HA2 -0.205 3.906 3.960 0.252 0.000 0.217 39 G HA3 -0.205 3.906 3.960 0.252 0.000 0.217 39 G C 1.426 176.295 174.900 -0.051 0.000 1.158 39 G CA 0.872 45.948 45.100 -0.040 0.000 0.771 39 G HN 0.677 nan 8.290 nan 0.000 0.545 40 E N 0.060 120.228 120.200 -0.053 0.000 2.106 40 E HA -0.026 4.475 4.350 0.252 0.000 0.192 40 E C 2.461 178.996 176.600 -0.109 0.000 0.984 40 E CA 0.369 56.727 56.400 -0.070 0.000 0.806 40 E CB -0.225 29.442 29.700 -0.055 0.000 0.750 40 E HN 0.441 nan 8.360 nan 0.000 0.458 41 L N 0.791 121.952 121.223 -0.104 0.000 2.079 41 L HA -0.200 4.291 4.340 0.252 0.000 0.210 41 L C 2.360 179.156 176.870 -0.124 0.000 1.081 41 L CA 1.740 56.497 54.840 -0.139 0.000 0.752 41 L CB -0.475 41.513 42.059 -0.120 0.000 0.896 41 L HN 0.292 nan 8.230 nan 0.000 0.433 42 D N -0.022 120.330 120.400 -0.080 0.000 2.097 42 D HA -0.186 4.605 4.640 0.252 0.000 0.195 42 D C 2.323 178.587 176.300 -0.059 0.000 0.989 42 D CA 1.198 55.166 54.000 -0.053 0.000 0.827 42 D CB 0.136 40.916 40.800 -0.033 0.000 0.966 42 D HN 0.085 nan 8.370 nan 0.000 0.456 43 R N -0.185 120.272 120.500 -0.072 0.000 2.120 43 R HA -0.025 4.466 4.340 0.252 0.000 0.234 43 R C 2.480 178.727 176.300 -0.089 0.000 1.123 43 R CA 0.940 56.999 56.100 -0.067 0.000 0.975 43 R CB -0.259 30.003 30.300 -0.064 0.000 0.866 43 R HN 0.371 nan 8.270 nan 0.000 0.446 44 I N -0.004 120.475 120.570 -0.152 0.000 2.179 44 I HA -0.338 3.983 4.170 0.252 0.000 0.242 44 I C 2.353 178.393 176.117 -0.128 0.000 1.088 44 I CA 1.060 62.226 61.300 -0.223 0.000 1.357 44 I CB -0.307 37.411 38.000 -0.470 0.000 1.051 44 I HN 0.245 nan 8.210 nan 0.000 0.409 45 C N 0.302 119.541 119.300 -0.102 0.000 2.429 45 C HA -0.162 4.449 4.460 0.252 0.000 0.277 45 C C 2.696 177.710 174.990 0.039 0.000 1.262 45 C CA 1.071 60.079 59.018 -0.018 0.000 1.733 45 C CB -1.504 26.224 27.740 -0.020 0.000 2.010 45 C HN 0.569 nan 8.230 nan 0.000 0.483 46 N N 0.813 119.515 118.700 0.004 0.000 2.106 46 N HA -0.143 4.748 4.740 0.252 0.000 0.188 46 N C 1.134 176.648 175.510 0.006 0.000 1.029 46 N CA 1.399 54.453 53.050 0.007 0.000 0.848 46 N CB -0.256 38.228 38.487 -0.006 0.000 1.007 46 N HN 0.468 nan 8.380 nan 0.000 0.423 47 D N -0.044 120.357 120.400 0.002 0.000 2.123 47 D HA -0.183 4.608 4.640 0.252 0.000 0.196 47 D C 1.645 177.953 176.300 0.014 0.000 0.992 47 D CA 0.869 54.869 54.000 -0.001 0.000 0.833 47 D CB -0.525 40.272 40.800 -0.006 0.000 0.954 47 D HN 0.386 nan 8.370 nan 0.000 0.455 48 Y N 1.389 121.638 120.300 -0.084 0.000 2.145 48 Y HA -0.134 4.566 4.550 0.250 0.000 0.286 48 Y C 2.299 178.143 175.900 -0.092 0.000 1.145 48 Y CA 1.107 59.156 58.100 -0.085 0.000 1.148 48 Y CB -0.385 38.031 38.460 -0.073 0.000 0.981 48 Y HN -0.112 nan 8.280 nan 0.000 0.507 49 I N -1.203 119.352 120.570 -0.026 0.000 2.163 49 I HA -0.328 3.993 4.170 0.252 0.000 0.243 49 I C 2.122 178.143 176.117 -0.161 0.000 1.085 49 I CA 1.467 62.707 61.300 -0.101 0.000 1.347 49 I CB -0.528 37.464 38.000 -0.014 0.000 1.044 49 I HN 0.089 nan 8.210 nan 0.000 0.408 50 V N 0.784 120.632 119.914 -0.111 0.000 2.302 50 V HA -0.162 4.109 4.120 0.252 0.000 0.243 50 V C 1.957 177.963 176.094 -0.147 0.000 1.036 50 V CA 1.722 63.969 62.300 -0.089 0.000 1.020 50 V CB -0.725 31.076 31.823 -0.036 0.000 0.657 50 V HN 0.420 nan 8.190 nan 0.000 0.453 51 N N -0.207 118.391 118.700 -0.170 0.000 2.409 51 N HA -0.064 4.827 4.740 0.252 0.000 0.179 51 N C 1.641 176.887 175.510 -0.441 0.000 1.032 51 N CA 0.986 53.918 53.050 -0.196 0.000 0.898 51 N CB 0.255 38.689 38.487 -0.088 0.000 0.971 51 N HN 0.631 nan 8.380 nan 0.000 0.441 52 E N 0.208 120.063 120.200 -0.574 0.000 2.288 52 E HA 0.117 4.618 4.350 0.252 0.000 0.200 52 E C 1.390 177.527 176.600 -0.772 0.000 0.880 52 E CA 0.046 56.041 56.400 -0.673 0.000 0.971 52 E CB 0.145 29.471 29.700 -0.625 0.000 0.954 52 E HN 0.239 nan 8.360 nan 0.000 0.489 53 Q N 0.255 119.644 119.800 -0.686 0.000 2.378 53 Q HA -0.016 4.475 4.340 0.252 0.000 0.205 53 Q C -0.413 175.447 176.000 -0.233 0.000 0.954 53 Q CA 0.428 55.985 55.803 -0.411 0.000 0.901 53 Q CB 0.243 28.788 28.738 -0.321 0.000 0.981 53 Q HN 0.307 nan 8.270 nan 0.000 0.483 54 H N -1.215 117.771 119.070 -0.140 0.000 2.756 54 H HA -0.145 4.561 4.556 0.251 0.000 0.315 54 H C -0.383 174.898 175.328 -0.078 0.000 1.210 54 H CA 0.831 56.824 56.048 -0.091 0.000 1.150 54 H CB -1.741 27.977 29.762 -0.074 0.000 1.463 54 H HN 0.425 nan 8.280 nan 0.000 0.427 55 A N -0.578 122.229 122.820 -0.021 0.000 2.486 55 A HA 0.872 5.343 4.320 0.252 0.000 0.277 55 A C -0.372 177.187 177.584 -0.042 0.000 1.282 55 A CA -0.127 51.890 52.037 -0.035 0.000 0.784 55 A CB 2.048 21.014 19.000 -0.057 0.000 1.350 55 A HN 0.112 nan 8.150 nan 0.000 0.454 56 V N 0.024 119.903 119.914 -0.058 0.000 2.925 56 V HA 0.566 4.837 4.120 0.252 0.000 0.311 56 V C 0.314 176.370 176.094 -0.063 0.000 1.104 56 V CA -0.536 61.734 62.300 -0.049 0.000 0.954 56 V CB 1.857 33.655 31.823 -0.042 0.000 1.022 56 V HN 1.030 nan 8.190 nan 0.000 0.427 57 S N 2.365 118.045 115.700 -0.032 0.000 2.531 57 S HA 0.420 5.041 4.470 0.252 0.000 0.279 57 S C 1.150 175.732 174.600 -0.030 0.000 1.305 57 S CA 0.266 58.450 58.200 -0.027 0.000 1.058 57 S CB 1.319 64.530 63.200 0.017 0.000 0.899 57 S HN 1.121 nan 8.310 nan 0.000 0.493 58 A N 3.971 126.735 122.820 -0.093 0.000 2.081 58 A HA 0.095 4.566 4.320 0.252 0.000 0.214 58 A C 2.162 179.814 177.584 0.112 0.000 1.158 58 A CA 0.630 52.609 52.037 -0.097 0.000 0.724 58 A CB -0.954 17.783 19.000 -0.438 0.000 0.826 58 A HN 0.946 nan 8.150 nan 0.000 0.463 59 C N -0.898 118.480 119.300 0.129 0.000 2.453 59 C HA 0.061 4.672 4.460 0.252 0.000 0.277 59 C C 1.254 176.448 174.990 0.340 0.000 1.262 59 C CA -0.285 58.874 59.018 0.235 0.000 1.718 59 C CB -1.560 26.230 27.740 0.084 0.000 2.031 59 C HN 0.570 nan 8.230 nan 0.000 0.480 60 L N 1.683 123.054 121.223 0.247 0.000 2.628 60 L HA 0.367 4.858 4.340 0.252 0.000 0.274 60 L C 1.288 178.278 176.870 0.201 0.000 1.209 60 L CA 1.624 56.581 54.840 0.195 0.000 0.930 60 L CB -0.373 41.748 42.059 0.102 0.000 1.183 60 L HN 0.638 nan 8.230 nan 0.000 0.492 61 G N 3.342 112.252 108.800 0.184 0.000 2.267 61 G HA2 -0.378 3.733 3.960 0.252 0.000 0.257 61 G HA3 -0.378 3.733 3.960 0.252 0.000 0.257 61 G C 0.215 175.261 174.900 0.243 0.000 0.998 61 G CA 0.325 45.528 45.100 0.171 0.000 0.620 61 G HN 0.812 nan 8.290 nan 0.000 0.529 62 Y N 2.252 122.688 120.300 0.225 0.000 2.713 62 Y HA 0.349 5.038 4.550 0.232 0.000 0.341 62 Y C 1.384 177.525 175.900 0.401 0.000 1.167 62 Y CA 0.782 59.051 58.100 0.281 0.000 1.503 62 Y CB -0.489 38.189 38.460 0.364 0.000 1.199 62 Y HN 0.497 nan 8.280 nan 0.000 0.525 63 H N 3.043 121.987 119.070 -0.210 0.000 2.822 63 H HA -0.213 4.487 4.556 0.241 0.000 0.295 63 H C 1.312 176.802 175.328 0.271 0.000 1.151 63 H CA 1.366 57.365 56.048 -0.081 0.000 1.151 63 H CB -1.222 28.418 29.762 -0.203 0.000 1.343 63 H HN 1.097 nan 8.280 nan 0.000 0.382 64 G N -1.511 107.473 108.800 0.308 0.000 2.143 64 G HA2 -0.385 3.727 3.960 0.252 0.000 0.249 64 G HA3 -0.385 3.727 3.960 0.252 0.000 0.249 64 G C 0.081 175.190 174.900 0.347 0.000 0.981 64 G CA 0.021 45.317 45.100 0.327 0.000 0.665 64 G HN 0.649 nan 8.290 nan 0.000 0.528 65 Y N 2.552 122.921 120.300 0.116 0.000 2.721 65 Y HA 0.327 5.034 4.550 0.262 0.000 0.329 65 Y C -0.184 175.580 175.900 -0.225 0.000 1.211 65 Y CA -0.725 57.083 58.100 -0.487 0.000 1.512 65 Y CB 1.042 39.158 38.460 -0.574 0.000 1.249 65 Y HN 0.092 nan 8.280 nan 0.000 0.549 66 P HA -0.070 nan 4.420 nan 0.000 0.225 66 P C -0.294 176.736 177.300 -0.449 0.000 1.156 66 P CA 1.212 64.002 63.100 -0.517 0.000 0.787 66 P CB 0.639 32.083 31.700 -0.427 0.000 0.802 67 K N -0.985 119.008 120.400 -0.678 0.000 2.312 67 K HA 0.393 4.864 4.320 0.252 0.000 0.236 67 K C 1.319 177.984 176.600 0.109 0.000 1.079 67 K CA -0.707 55.460 56.287 -0.200 0.000 0.900 67 K CB 0.614 33.018 32.500 -0.160 0.000 1.297 67 K HN -0.273 nan 8.250 nan 0.000 0.498 68 S N -0.238 115.519 115.700 0.094 0.000 2.425 68 S HA 0.014 4.635 4.470 0.252 0.000 0.225 68 S C 0.823 175.492 174.600 0.115 0.000 1.024 68 S CA 0.141 58.400 58.200 0.099 0.000 0.951 68 S CB 0.122 63.346 63.200 0.040 0.000 0.796 68 S HN 0.475 nan 8.310 nan 0.000 0.498 69 V N -2.096 117.897 119.914 0.131 0.000 3.159 69 V HA 0.664 4.935 4.120 0.252 0.000 0.308 69 V C -0.982 175.184 176.094 0.120 0.000 1.190 69 V CA -1.420 60.930 62.300 0.083 0.000 1.037 69 V CB 1.263 33.112 31.823 0.043 0.000 1.060 69 V HN 0.075 nan 8.190 nan 0.000 0.437 70 C N 2.543 121.862 119.300 0.030 0.000 2.341 70 C HA 0.777 5.388 4.460 0.252 0.000 0.338 70 C C 0.005 175.028 174.990 0.055 0.000 1.257 70 C CA -0.310 58.737 59.018 0.050 0.000 1.883 70 C CB -0.106 27.608 27.740 -0.043 0.000 2.334 70 C HN 0.765 nan 8.230 nan 0.000 0.524 71 I N 2.811 123.422 120.570 0.067 0.000 2.468 71 I HA 0.305 4.626 4.170 0.252 0.000 0.285 71 I C -0.316 175.824 176.117 0.038 0.000 1.039 71 I CA 0.274 61.596 61.300 0.036 0.000 1.074 71 I CB 1.514 39.523 38.000 0.014 0.000 1.228 71 I HN 0.572 nan 8.210 nan 0.000 0.436 72 S N 6.879 122.592 115.700 0.022 0.000 2.473 72 S HA 0.673 5.294 4.470 0.252 0.000 0.307 72 S C -0.403 174.197 174.600 0.000 0.000 1.094 72 S CA -0.525 57.683 58.200 0.012 0.000 1.070 72 S CB 1.712 64.907 63.200 -0.007 0.000 1.019 72 S HN 0.353 nan 8.310 nan 0.000 0.480 73 I N 3.200 123.771 120.570 0.002 0.000 2.474 73 I HA 0.357 4.678 4.170 0.252 0.000 0.294 73 I C 0.495 176.607 176.117 -0.008 0.000 1.005 73 I CA -0.676 60.623 61.300 -0.002 0.000 1.113 73 I CB 1.357 39.358 38.000 0.002 0.000 1.289 73 I HN 0.595 nan 8.210 nan 0.000 0.436 74 N N 4.107 122.798 118.700 -0.014 0.000 1.414 74 N HA -0.319 4.572 4.740 0.252 0.000 0.142 74 N C 1.379 176.872 175.510 -0.028 0.000 0.587 74 N CA 2.182 55.220 53.050 -0.021 0.000 1.068 74 N CB -0.715 37.765 38.487 -0.012 0.000 1.317 74 N HN 0.834 nan 8.380 nan 0.000 0.463 75 E N 2.387 122.576 120.200 -0.019 0.000 2.409 75 E HA -0.035 4.466 4.350 0.252 0.000 0.198 75 E C 0.342 176.932 176.600 -0.018 0.000 1.024 75 E CA 0.559 56.947 56.400 -0.020 0.000 0.861 75 E CB -0.324 29.370 29.700 -0.009 0.000 0.788 75 E HN 0.380 nan 8.360 nan 0.000 0.521 76 V N 2.626 122.532 119.914 -0.014 0.000 2.479 76 V HA -0.061 4.210 4.120 0.252 0.000 0.281 76 V C 1.697 177.767 176.094 -0.039 0.000 1.031 76 V CA -0.092 62.201 62.300 -0.012 0.000 1.038 76 V CB 1.252 33.078 31.823 0.006 0.000 0.981 76 V HN 0.030 nan 8.190 nan 0.000 0.478 77 V N 4.450 124.329 119.914 -0.058 0.000 2.323 77 V HA -0.065 4.206 4.120 0.252 0.000 0.244 77 V C 0.865 176.857 176.094 -0.170 0.000 1.041 77 V CA 1.685 63.922 62.300 -0.104 0.000 1.025 77 V CB -0.069 31.691 31.823 -0.104 0.000 0.656 77 V HN 1.094 nan 8.190 nan 0.000 0.451 78 C N -3.335 115.835 119.300 -0.216 0.000 3.259 78 C HA 0.531 5.142 4.460 0.252 0.000 0.344 78 C C 0.333 175.266 174.990 -0.094 0.000 1.401 78 C CA -0.559 58.306 59.018 -0.255 0.000 1.219 78 C CB 0.767 28.143 27.740 -0.607 0.000 1.521 78 C HN 0.704 nan 8.230 nan 0.000 0.455 79 H N -0.681 118.366 119.070 -0.039 0.000 2.899 79 H HA -0.137 4.565 4.556 0.242 0.000 0.282 79 H C 0.951 176.371 175.328 0.153 0.000 1.198 79 H CA 0.483 56.573 56.048 0.070 0.000 1.140 79 H CB -1.314 28.583 29.762 0.225 0.000 1.317 79 H HN 1.225 nan 8.280 nan 0.000 0.375 80 G N 0.866 109.783 108.800 0.196 0.000 2.398 80 G HA2 0.381 4.492 3.960 0.252 0.000 0.246 80 G HA3 0.381 4.492 3.960 0.252 0.000 0.246 80 G C 0.271 175.274 174.900 0.172 0.000 1.289 80 G CA -0.360 44.832 45.100 0.154 0.000 0.869 80 G HN 0.322 nan 8.290 nan 0.000 0.543 81 I N 3.514 124.160 120.570 0.127 0.000 2.315 81 I HA 0.183 4.504 4.170 0.252 0.000 0.291 81 I C -1.944 174.180 176.117 0.011 0.000 1.006 81 I CA -1.907 59.423 61.300 0.049 0.000 1.265 81 I CB 1.995 39.963 38.000 -0.053 0.000 1.387 81 I HN 0.247 nan 8.210 nan 0.000 0.475 82 P HA 0.013 nan 4.420 nan 0.000 0.264 82 P C -1.139 176.141 177.300 -0.033 0.000 1.183 82 P CA 0.334 63.426 63.100 -0.014 0.000 0.763 82 P CB 0.441 32.130 31.700 -0.018 0.000 0.807 83 D N 0.918 121.304 120.400 -0.024 0.000 2.859 83 D HA 0.143 4.934 4.640 0.252 0.000 0.223 83 D C 0.147 176.434 176.300 -0.021 0.000 1.218 83 D CA -0.437 53.550 54.000 -0.023 0.000 0.850 83 D CB 1.057 41.850 40.800 -0.012 0.000 1.656 83 D HN 0.087 nan 8.370 nan 0.000 0.484 84 D N 2.031 122.418 120.400 -0.022 0.000 2.264 84 D HA -0.029 4.762 4.640 0.252 0.000 0.208 84 D C 1.480 177.772 176.300 -0.014 0.000 0.966 84 D CA 0.904 54.893 54.000 -0.019 0.000 0.864 84 D CB 0.126 40.914 40.800 -0.019 0.000 0.933 84 D HN 0.436 nan 8.370 nan 0.000 0.499 85 A N 0.036 122.850 122.820 -0.010 0.000 2.178 85 A HA -0.007 4.464 4.320 0.252 0.000 0.211 85 A C 1.265 178.846 177.584 -0.005 0.000 1.157 85 A CA 0.144 52.177 52.037 -0.006 0.000 0.780 85 A CB 0.063 19.061 19.000 -0.004 0.000 0.828 85 A HN -0.095 nan 8.150 nan 0.000 0.476 86 K N 0.968 121.365 120.400 -0.006 0.000 2.273 86 K HA 0.475 4.946 4.320 0.252 0.000 0.287 86 K C -1.174 175.421 176.600 -0.008 0.000 1.089 86 K CA -0.292 55.992 56.287 -0.004 0.000 0.909 86 K CB -0.087 32.412 32.500 -0.002 0.000 1.123 86 K HN 0.094 nan 8.250 nan 0.000 0.473 87 L N 5.028 126.248 121.223 -0.006 0.000 2.325 87 L HA 0.465 4.956 4.340 0.252 0.000 0.279 87 L C -0.116 176.749 176.870 -0.008 0.000 1.054 87 L CA -0.466 54.369 54.840 -0.008 0.000 0.804 87 L CB 1.103 43.159 42.059 -0.006 0.000 1.200 87 L HN 0.560 nan 8.230 nan 0.000 0.436 88 L N 3.206 124.422 121.223 -0.012 0.000 2.418 88 L HA 0.495 4.986 4.340 0.252 0.000 0.265 88 L C 0.180 177.047 176.870 -0.006 0.000 1.143 88 L CA -0.475 54.358 54.840 -0.011 0.000 0.809 88 L CB 0.741 42.788 42.059 -0.020 0.000 1.124 88 L HN 0.688 nan 8.230 nan 0.000 0.456 89 K N -0.423 119.976 120.400 -0.002 0.000 2.495 89 K HA 0.450 4.921 4.320 0.252 0.000 0.268 89 K C -1.502 175.101 176.600 0.005 0.000 1.008 89 K CA -1.052 55.236 56.287 0.001 0.000 0.882 89 K CB 1.380 33.881 32.500 0.001 0.000 1.443 89 K HN 0.264 nan 8.250 nan 0.000 0.447 90 D N -0.041 120.363 120.400 0.006 0.000 2.472 90 D HA 0.238 5.029 4.640 0.252 0.000 0.237 90 D C 1.145 177.451 176.300 0.010 0.000 1.141 90 D CA 2.476 56.481 54.000 0.009 0.000 0.875 90 D CB 0.559 41.363 40.800 0.008 0.000 1.192 90 D HN 0.858 nan 8.370 nan 0.000 0.450 91 G N 1.606 110.414 108.800 0.014 0.000 2.268 91 G HA2 -0.272 3.839 3.960 0.252 0.000 0.240 91 G HA3 -0.272 3.839 3.960 0.252 0.000 0.240 91 G C 0.070 174.977 174.900 0.013 0.000 1.010 91 G CA -0.110 44.998 45.100 0.013 0.000 0.618 91 G HN 0.564 nan 8.290 nan 0.000 0.516 92 D N 1.273 121.681 120.400 0.013 0.000 2.443 92 D HA 0.461 5.252 4.640 0.252 0.000 0.239 92 D C 1.106 177.418 176.300 0.021 0.000 1.136 92 D CA 0.611 54.618 54.000 0.012 0.000 0.879 92 D CB 0.728 41.534 40.800 0.010 0.000 1.195 92 D HN 0.845 nan 8.370 nan 0.000 0.443 93 I N -1.281 119.297 120.570 0.014 0.000 2.404 93 I HA 0.607 4.928 4.170 0.252 0.000 0.293 93 I C -0.922 175.206 176.117 0.018 0.000 0.992 93 I CA -0.907 60.404 61.300 0.018 0.000 1.149 93 I CB 1.769 39.765 38.000 -0.006 0.000 1.315 93 I HN -0.108 nan 8.210 nan 0.000 0.446 94 V N 5.327 125.273 119.914 0.054 0.000 2.638 94 V HA 0.421 4.692 4.120 0.252 0.000 0.306 94 V C -0.425 175.723 176.094 0.090 0.000 1.052 94 V CA -0.582 61.752 62.300 0.057 0.000 0.885 94 V CB 1.736 33.589 31.823 0.051 0.000 0.999 94 V HN 0.878 nan 8.190 nan 0.000 0.424 95 N N 4.329 123.045 118.700 0.026 0.000 2.430 95 N HA 0.554 5.445 4.740 0.252 0.000 0.292 95 N C -1.340 174.202 175.510 0.054 0.000 1.051 95 N CA -0.374 52.677 53.050 0.000 0.000 0.917 95 N CB 1.644 40.086 38.487 -0.076 0.000 1.164 95 N HN 0.665 nan 8.380 nan 0.000 0.484 96 I N 2.108 122.744 120.570 0.109 0.000 2.410 96 I HA 0.159 4.480 4.170 0.252 0.000 0.286 96 I C -0.501 175.656 176.117 0.067 0.000 1.009 96 I CA -0.791 60.566 61.300 0.095 0.000 1.111 96 I CB 1.705 39.786 38.000 0.135 0.000 1.262 96 I HN 0.342 nan 8.210 nan 0.000 0.443 97 D N 6.648 127.073 120.400 0.042 0.000 2.280 97 D HA 0.418 5.209 4.640 0.252 0.000 0.236 97 D C -1.004 175.322 176.300 0.043 0.000 1.082 97 D CA -0.191 53.833 54.000 0.040 0.000 0.834 97 D CB 2.032 42.856 40.800 0.041 0.000 1.100 97 D HN 0.089 nan 8.370 nan 0.000 0.486 98 V N 3.229 123.174 119.914 0.051 0.000 2.495 98 V HA 0.529 4.800 4.120 0.252 0.000 0.298 98 V C 0.058 176.167 176.094 0.026 0.000 1.031 98 V CA -0.562 61.763 62.300 0.041 0.000 0.871 98 V CB 2.102 33.956 31.823 0.051 0.000 0.988 98 V HN 0.597 nan 8.190 nan 0.000 0.432 99 T N 3.819 118.359 114.554 -0.023 0.000 2.949 99 T HA 0.577 5.078 4.350 0.252 0.000 0.300 99 T C -0.642 173.959 174.700 -0.166 0.000 0.988 99 T CA -0.369 61.651 62.100 -0.133 0.000 0.993 99 T CB 1.581 70.258 68.868 -0.318 0.000 0.984 99 T HN 0.333 nan 8.240 nan 0.000 0.442 100 V N 4.341 124.169 119.914 -0.144 0.000 2.715 100 V HA 0.614 4.885 4.120 0.252 0.000 0.310 100 V C -0.363 175.598 176.094 -0.223 0.000 1.054 100 V CA -0.966 61.250 62.300 -0.140 0.000 0.928 100 V CB 2.040 33.822 31.823 -0.069 0.000 1.007 100 V HN 0.787 nan 8.190 nan 0.000 0.437 101 I N 3.615 124.030 120.570 -0.259 0.000 2.406 101 I HA 0.618 4.939 4.170 0.252 0.000 0.290 101 I C -0.561 175.447 176.117 -0.182 0.000 0.999 101 I CA -0.694 60.382 61.300 -0.374 0.000 1.124 101 I CB 1.842 39.556 38.000 -0.477 0.000 1.289 101 I HN 0.466 nan 8.210 nan 0.000 0.441 102 K N 5.273 125.605 120.400 -0.115 0.000 2.553 102 K HA 0.253 4.724 4.320 0.252 0.000 0.250 102 K C -0.406 176.213 176.600 0.033 0.000 0.953 102 K CA -0.298 55.968 56.287 -0.035 0.000 0.800 102 K CB 0.968 33.456 32.500 -0.019 0.000 1.243 102 K HN 0.515 nan 8.250 nan 0.000 0.435 103 D N 3.612 124.032 120.400 0.034 0.000 2.772 103 D HA -0.179 4.612 4.640 0.252 0.000 0.233 103 D C 0.613 177.013 176.300 0.166 0.000 1.143 103 D CA 2.388 56.440 54.000 0.087 0.000 0.700 103 D CB -0.977 39.880 40.800 0.095 0.000 1.076 103 D HN 1.116 nan 8.370 nan 0.000 0.430 104 G N -1.513 107.310 108.800 0.039 0.000 2.205 104 G HA2 -0.321 3.790 3.960 0.252 0.000 0.261 104 G HA3 -0.321 3.790 3.960 0.252 0.000 0.261 104 G C 0.241 174.984 174.900 -0.261 0.000 0.980 104 G CA 0.486 45.536 45.100 -0.084 0.000 0.632 104 G HN 0.425 nan 8.290 nan 0.000 0.533 105 F N 0.457 120.368 119.950 -0.065 0.000 2.522 105 F HA 0.733 5.411 4.527 0.252 0.000 0.324 105 F C 0.588 176.322 175.800 -0.111 0.000 1.077 105 F CA -1.075 56.920 58.000 -0.008 0.000 0.944 105 F CB 1.458 40.470 39.000 0.020 0.000 1.175 105 F HN 0.042 nan 8.300 nan 0.000 0.468 106 H N -0.034 119.085 119.070 0.081 0.000 2.481 106 H HA 0.607 5.345 4.556 0.304 0.000 0.339 106 H C 0.194 175.517 175.328 -0.008 0.000 1.131 106 H CA -0.875 55.143 56.048 -0.049 0.000 1.301 106 H CB 1.263 30.920 29.762 -0.176 0.000 1.476 106 H HN 0.742 nan 8.280 nan 0.000 0.529 107 G N 1.354 110.181 108.800 0.046 0.000 2.644 107 G HA2 0.383 4.494 3.960 0.252 0.000 0.300 107 G HA3 0.383 4.494 3.960 0.252 0.000 0.300 107 G C -1.253 173.658 174.900 0.018 0.000 1.395 107 G CA -0.458 44.666 45.100 0.041 0.000 0.964 107 G HN 0.570 nan 8.290 nan 0.000 0.511 108 D N 0.647 121.083 120.400 0.061 0.000 2.502 108 D HA 0.726 5.517 4.640 0.252 0.000 0.249 108 D C -0.405 175.956 176.300 0.102 0.000 1.092 108 D CA -0.127 53.925 54.000 0.086 0.000 0.839 108 D CB 2.273 43.181 40.800 0.179 0.000 1.264 108 D HN 0.370 nan 8.370 nan 0.000 0.511 109 T N 0.823 115.430 114.554 0.089 0.000 2.786 109 T HA 0.674 5.175 4.350 0.252 0.000 0.316 109 T C -1.797 172.924 174.700 0.034 0.000 1.503 109 T CA -0.379 61.761 62.100 0.067 0.000 1.019 109 T CB 0.830 69.752 68.868 0.090 0.000 1.415 109 T HN 0.463 nan 8.240 nan 0.000 0.496 110 S N 1.695 117.380 115.700 -0.024 0.000 2.565 110 S HA 0.852 5.473 4.470 0.252 0.000 0.269 110 S C -1.567 172.931 174.600 -0.170 0.000 1.153 110 S CA -0.885 57.283 58.200 -0.054 0.000 0.835 110 S CB 1.936 65.111 63.200 -0.041 0.000 1.122 110 S HN 1.145 nan 8.310 nan 0.000 0.462 111 K N 0.283 120.530 120.400 -0.256 0.000 2.522 111 K HA 0.679 5.150 4.320 0.252 0.000 0.275 111 K C -1.274 174.926 176.600 -0.667 0.000 1.006 111 K CA -1.155 54.781 56.287 -0.586 0.000 0.890 111 K CB 1.221 33.468 32.500 -0.421 0.000 1.475 111 K HN 0.477 nan 8.250 nan 0.000 0.441 112 M N 1.454 120.450 119.600 -1.008 0.000 2.363 112 M HA 0.452 5.083 4.480 0.252 0.000 0.343 112 M C -1.218 174.832 176.300 -0.417 0.000 1.165 112 M CA -0.473 54.504 55.300 -0.538 0.000 1.046 112 M CB 0.415 32.724 32.600 -0.484 0.000 1.648 112 M HN 0.596 nan 8.290 nan 0.000 0.452 113 F N 2.635 122.522 119.950 -0.105 0.000 2.529 113 F HA 0.512 5.189 4.527 0.250 0.000 0.320 113 F C -0.013 175.770 175.800 -0.028 0.000 1.118 113 F CA -0.790 57.185 58.000 -0.042 0.000 0.915 113 F CB 1.430 40.410 39.000 -0.034 0.000 1.161 113 F HN 0.274 nan 8.300 nan 0.000 0.445 114 I N 4.489 125.153 120.570 0.157 0.000 2.315 114 I HA 0.271 4.592 4.170 0.252 0.000 0.291 114 I C -0.189 175.987 176.117 0.098 0.000 1.006 114 I CA -0.654 60.703 61.300 0.095 0.000 1.265 114 I CB 1.059 39.096 38.000 0.062 0.000 1.387 114 I HN 0.176 nan 8.210 nan 0.000 0.475 115 V N 6.256 126.210 119.914 0.068 0.000 2.465 115 V HA 0.657 4.928 4.120 0.252 0.000 0.279 115 V C 1.013 177.126 176.094 0.031 0.000 1.045 115 V CA 0.246 62.573 62.300 0.045 0.000 0.938 115 V CB 0.606 32.444 31.823 0.025 0.000 0.986 115 V HN 1.105 nan 8.190 nan 0.000 0.467 116 G N 4.489 113.304 108.800 0.025 0.000 2.566 116 G HA2 -0.303 3.808 3.960 0.252 0.000 0.280 116 G HA3 -0.303 3.808 3.960 0.252 0.000 0.280 116 G C 0.134 175.046 174.900 0.021 0.000 1.225 116 G CA 0.483 45.594 45.100 0.018 0.000 0.966 116 G HN 0.907 nan 8.290 nan 0.000 0.560 117 K N 1.806 122.216 120.400 0.016 0.000 2.379 117 K HA 0.423 4.894 4.320 0.252 0.000 0.284 117 K C -2.168 174.444 176.600 0.019 0.000 1.044 117 K CA -1.063 55.234 56.287 0.017 0.000 0.974 117 K CB 0.504 33.012 32.500 0.013 0.000 0.962 117 K HN 0.215 nan 8.250 nan 0.000 0.474 118 P HA 0.055 nan 4.420 nan 0.000 0.275 118 P C -0.873 176.439 177.300 0.021 0.000 1.228 118 P CA -0.393 62.721 63.100 0.024 0.000 0.786 118 P CB 1.100 32.816 31.700 0.027 0.000 0.927 119 T N -0.662 113.904 114.554 0.021 0.000 2.943 119 T HA 0.310 4.811 4.350 0.252 0.000 0.284 119 T C 1.376 176.091 174.700 0.025 0.000 1.015 119 T CA -0.697 61.415 62.100 0.020 0.000 1.042 119 T CB 0.428 69.306 68.868 0.017 0.000 1.055 119 T HN 0.029 nan 8.240 nan 0.000 0.500 120 I N 0.874 121.460 120.570 0.027 0.000 2.163 120 I HA -0.111 4.210 4.170 0.252 0.000 0.243 120 I C 2.351 178.497 176.117 0.048 0.000 1.085 120 I CA 1.680 63.001 61.300 0.035 0.000 1.347 120 I CB -1.310 36.710 38.000 0.033 0.000 1.044 120 I HN 0.708 nan 8.210 nan 0.000 0.408 121 M N 1.232 120.860 119.600 0.047 0.000 2.200 121 M HA 0.004 4.635 4.480 0.252 0.000 0.265 121 M C 2.086 178.403 176.300 0.029 0.000 1.066 121 M CA 1.764 57.098 55.300 0.058 0.000 1.127 121 M CB -1.151 31.476 32.600 0.045 0.000 1.379 121 M HN 0.142 nan 8.290 nan 0.000 0.420 122 G N -0.288 108.522 108.800 0.017 0.000 2.433 122 G HA2 -0.246 3.865 3.960 0.252 0.000 0.216 122 G HA3 -0.246 3.865 3.960 0.252 0.000 0.216 122 G C 1.499 176.412 174.900 0.021 0.000 1.186 122 G CA 0.940 46.044 45.100 0.007 0.000 0.779 122 G HN 0.522 nan 8.290 nan 0.000 0.543 123 E N 0.706 120.926 120.200 0.034 0.000 2.077 123 E HA -0.149 4.352 4.350 0.252 0.000 0.193 123 E C 2.487 179.122 176.600 0.058 0.000 0.989 123 E CA 1.044 57.470 56.400 0.042 0.000 0.800 123 E CB -0.206 29.517 29.700 0.037 0.000 0.746 123 E HN 0.467 nan 8.360 nan 0.000 0.452 124 R N 0.055 120.602 120.500 0.078 0.000 2.062 124 R HA -0.145 4.346 4.340 0.252 0.000 0.231 124 R C 2.692 179.094 176.300 0.170 0.000 1.136 124 R CA 1.394 57.572 56.100 0.130 0.000 0.948 124 R CB -0.494 29.909 30.300 0.171 0.000 0.845 124 R HN 0.197 nan 8.270 nan 0.000 0.430 125 L N 0.799 122.072 121.223 0.084 0.000 2.013 125 L HA -0.236 4.255 4.340 0.252 0.000 0.212 125 L C 2.145 179.015 176.870 -0.001 0.000 1.073 125 L CA 1.849 56.623 54.840 -0.111 0.000 0.753 125 L CB -0.891 40.984 42.059 -0.306 0.000 0.890 125 L HN 0.354 nan 8.230 nan 0.000 0.432 126 C N -0.460 118.866 119.300 0.042 0.000 2.429 126 C HA -0.142 4.469 4.460 0.252 0.000 0.277 126 C C 2.888 177.952 174.990 0.124 0.000 1.262 126 C CA 1.113 60.218 59.018 0.145 0.000 1.733 126 C CB -1.078 26.744 27.740 0.136 0.000 2.010 126 C HN 0.590 nan 8.230 nan 0.000 0.483 127 R N 0.708 121.243 120.500 0.058 0.000 2.073 127 R HA -0.111 4.380 4.340 0.252 0.000 0.234 127 R C 2.033 178.337 176.300 0.008 0.000 1.134 127 R CA 1.594 57.687 56.100 -0.012 0.000 0.952 127 R CB -0.252 30.062 30.300 0.024 0.000 0.850 127 R HN 0.352 nan 8.270 nan 0.000 0.433 128 I N 0.774 121.429 120.570 0.141 0.000 2.286 128 I HA -0.205 4.116 4.170 0.252 0.000 0.248 128 I C 2.060 178.329 176.117 0.254 0.000 1.115 128 I CA 1.485 62.946 61.300 0.269 0.000 1.392 128 I CB -1.296 36.937 38.000 0.388 0.000 1.065 128 I HN 0.254 nan 8.210 nan 0.000 0.418 129 T N 0.131 114.771 114.554 0.144 0.000 2.777 129 T HA -0.234 4.267 4.350 0.252 0.000 0.266 129 T C 1.868 176.521 174.700 -0.077 0.000 1.040 129 T CA 1.379 63.546 62.100 0.112 0.000 1.141 129 T CB -0.165 68.808 68.868 0.175 0.000 0.868 129 T HN 0.387 nan 8.240 nan 0.000 0.444 130 Q N 0.638 120.188 119.800 -0.416 0.000 2.119 130 Q HA -0.120 4.371 4.340 0.252 0.000 0.201 130 Q C 2.113 177.732 176.000 -0.636 0.000 0.972 130 Q CA 1.265 56.524 55.803 -0.906 0.000 0.847 130 Q CB -0.019 27.859 28.738 -1.435 0.000 0.903 130 Q HN 0.590 nan 8.270 nan 0.000 0.433 131 E N 0.023 119.991 120.200 -0.388 0.000 2.153 131 E HA -0.178 4.323 4.350 0.252 0.000 0.194 131 E C 2.070 178.445 176.600 -0.376 0.000 0.988 131 E CA 1.332 57.549 56.400 -0.305 0.000 0.811 131 E CB 0.010 29.673 29.700 -0.061 0.000 0.746 131 E HN 0.440 nan 8.360 nan 0.000 0.466 132 S N 0.822 116.394 115.700 -0.213 0.000 2.383 132 S HA -0.135 4.486 4.470 0.252 0.000 0.227 132 S C 2.037 176.594 174.600 -0.072 0.000 1.026 132 S CA 0.646 58.742 58.200 -0.174 0.000 0.981 132 S CB -0.202 63.089 63.200 0.153 0.000 0.818 132 S HN 0.185 nan 8.310 nan 0.000 0.472 133 L N 0.478 121.682 121.223 -0.032 0.000 2.027 133 L HA 0.106 4.597 4.340 0.252 0.000 0.206 133 L C 2.255 179.240 176.870 0.192 0.000 1.074 133 L CA 1.702 56.595 54.840 0.090 0.000 0.745 133 L CB -1.224 40.894 42.059 0.099 0.000 0.898 133 L HN 0.207 nan 8.230 nan 0.000 0.433 134 Y N -0.227 120.023 120.300 -0.084 0.000 2.181 134 Y HA -0.228 4.471 4.550 0.249 0.000 0.288 134 Y C 2.634 178.479 175.900 -0.092 0.000 1.146 134 Y CA 1.374 59.428 58.100 -0.077 0.000 1.164 134 Y CB -0.920 37.476 38.460 -0.107 0.000 0.982 134 Y HN 0.238 nan 8.280 nan 0.000 0.515 135 L N -0.545 120.676 121.223 -0.004 0.000 2.046 135 L HA -0.216 4.275 4.340 0.252 0.000 0.208 135 L C 2.411 179.273 176.870 -0.012 0.000 1.077 135 L CA 1.614 56.401 54.840 -0.088 0.000 0.747 135 L CB -0.477 41.402 42.059 -0.301 0.000 0.896 135 L HN 0.191 nan 8.230 nan 0.000 0.432 136 A N -0.096 122.738 122.820 0.023 0.000 1.898 136 A HA -0.170 4.301 4.320 0.252 0.000 0.216 136 A C 2.157 179.797 177.584 0.093 0.000 1.181 136 A CA 1.550 53.631 52.037 0.075 0.000 0.620 136 A CB -0.736 18.338 19.000 0.124 0.000 0.819 136 A HN 0.499 nan 8.150 nan 0.000 0.442 137 L N -0.975 120.301 121.223 0.090 0.000 2.046 137 L HA -0.178 4.313 4.340 0.252 0.000 0.208 137 L C 2.722 179.620 176.870 0.047 0.000 1.077 137 L CA 1.374 56.249 54.840 0.059 0.000 0.747 137 L CB -0.453 41.611 42.059 0.009 0.000 0.896 137 L HN 0.340 nan 8.230 nan 0.000 0.432 138 R N -0.537 119.986 120.500 0.038 0.000 2.293 138 R HA -0.111 4.380 4.340 0.252 0.000 0.219 138 R C 2.077 178.474 176.300 0.162 0.000 1.091 138 R CA 1.027 57.174 56.100 0.078 0.000 1.004 138 R CB -0.196 30.130 30.300 0.044 0.000 0.865 138 R HN 0.452 nan 8.270 nan 0.000 0.469 139 M N 0.030 119.685 119.600 0.091 0.000 2.394 139 M HA 0.018 4.649 4.480 0.252 0.000 0.266 139 M C 0.484 176.804 176.300 0.032 0.000 1.098 139 M CA 0.390 55.710 55.300 0.034 0.000 1.149 139 M CB 0.437 33.053 32.600 0.026 0.000 1.369 139 M HN -0.191 nan 8.290 nan 0.000 0.450 140 V N 3.918 123.893 119.914 0.101 0.000 2.557 140 V HA -0.042 4.229 4.120 0.252 0.000 0.301 140 V C 0.034 176.195 176.094 0.113 0.000 1.026 140 V CA 0.621 62.991 62.300 0.118 0.000 1.137 140 V CB -1.020 30.883 31.823 0.133 0.000 0.917 140 V HN 0.436 nan 8.190 nan 0.000 0.484 141 K N 4.323 124.769 120.400 0.076 0.000 2.639 141 K HA 0.468 4.939 4.320 0.252 0.000 0.279 141 K C -3.428 173.199 176.600 0.045 0.000 0.976 141 K CA -1.869 54.461 56.287 0.072 0.000 0.861 141 K CB 1.435 33.959 32.500 0.040 0.000 1.436 141 K HN 0.205 nan 8.250 nan 0.000 0.400 142 P HA 0.030 nan 4.420 nan 0.000 0.264 142 P C 0.622 177.932 177.300 0.017 0.000 1.183 142 P CA 1.856 64.977 63.100 0.036 0.000 0.763 142 P CB 0.717 32.436 31.700 0.032 0.000 0.807 143 G N 2.656 111.465 108.800 0.015 0.000 2.397 143 G HA2 -0.200 3.911 3.960 0.252 0.000 0.211 143 G HA3 -0.200 3.911 3.960 0.252 0.000 0.211 143 G C 0.217 175.114 174.900 -0.005 0.000 1.077 143 G CA -0.417 44.684 45.100 0.002 0.000 0.649 143 G HN 0.454 nan 8.290 nan 0.000 0.511 144 I N 1.887 122.453 120.570 -0.007 0.000 2.993 144 I HA 0.214 4.535 4.170 0.252 0.000 0.286 144 I C 0.601 176.712 176.117 -0.011 0.000 1.215 144 I CA -0.477 60.815 61.300 -0.013 0.000 1.393 144 I CB 0.458 38.449 38.000 -0.016 0.000 1.371 144 I HN 0.326 nan 8.210 nan 0.000 0.602 145 N N 3.668 122.355 118.700 -0.022 0.000 2.443 145 N HA 0.225 5.117 4.740 0.252 0.000 0.295 145 N C 0.789 176.267 175.510 -0.053 0.000 1.076 145 N CA -0.449 52.580 53.050 -0.036 0.000 0.919 145 N CB 1.624 40.090 38.487 -0.035 0.000 1.176 145 N HN 0.493 nan 8.380 nan 0.000 0.487 146 L N 2.516 123.685 121.223 -0.090 0.000 2.187 146 L HA -0.113 4.378 4.340 0.252 0.000 0.213 146 L C 2.454 179.253 176.870 -0.119 0.000 1.100 146 L CA 0.943 55.701 54.840 -0.136 0.000 0.765 146 L CB -0.163 41.762 42.059 -0.224 0.000 0.904 146 L HN 0.599 nan 8.230 nan 0.000 0.437 147 R N 0.367 120.808 120.500 -0.098 0.000 2.152 147 R HA -0.190 4.301 4.340 0.252 0.000 0.232 147 R C 1.972 178.237 176.300 -0.057 0.000 1.117 147 R CA 1.369 57.416 56.100 -0.090 0.000 0.981 147 R CB 0.030 30.289 30.300 -0.069 0.000 0.870 147 R HN 0.445 nan 8.270 nan 0.000 0.451 148 E N 0.132 120.309 120.200 -0.039 0.000 2.072 148 E HA -0.155 4.346 4.350 0.252 0.000 0.191 148 E C 1.970 178.570 176.600 -0.001 0.000 0.985 148 E CA 1.354 57.745 56.400 -0.015 0.000 0.801 148 E CB -0.036 29.657 29.700 -0.013 0.000 0.750 148 E HN 0.388 nan 8.360 nan 0.000 0.452 149 I N 0.801 121.367 120.570 -0.007 0.000 2.226 149 I HA -0.185 4.136 4.170 0.252 0.000 0.245 149 I C 2.526 178.662 176.117 0.032 0.000 1.100 149 I CA 1.237 62.550 61.300 0.022 0.000 1.374 149 I CB -0.543 37.475 38.000 0.030 0.000 1.057 149 I HN 0.172 nan 8.210 nan 0.000 0.413 150 G N 0.424 109.212 108.800 -0.020 0.000 2.408 150 G HA2 -0.168 3.943 3.960 0.252 0.000 0.217 150 G HA3 -0.168 3.943 3.960 0.252 0.000 0.217 150 G C 1.872 176.799 174.900 0.044 0.000 1.150 150 G CA 0.757 45.846 45.100 -0.019 0.000 0.776 150 G HN 0.480 nan 8.290 nan 0.000 0.542 151 A N 1.187 124.024 122.820 0.028 0.000 1.898 151 A HA 0.311 4.782 4.320 0.252 0.000 0.216 151 A C 2.775 180.412 177.584 0.090 0.000 1.181 151 A CA 2.123 54.196 52.037 0.061 0.000 0.620 151 A CB -0.704 18.318 19.000 0.036 0.000 0.819 151 A HN 0.732 nan 8.150 nan 0.000 0.442 152 A N -0.330 122.538 122.820 0.080 0.000 1.969 152 A HA 0.012 4.483 4.320 0.252 0.000 0.218 152 A C 2.080 179.752 177.584 0.147 0.000 1.169 152 A CA 1.327 53.423 52.037 0.098 0.000 0.635 152 A CB -0.506 18.532 19.000 0.064 0.000 0.810 152 A HN 0.504 nan 8.150 nan 0.000 0.445 153 I N -0.860 119.801 120.570 0.153 0.000 2.193 153 I HA -0.270 4.051 4.170 0.252 0.000 0.240 153 I C 2.792 179.060 176.117 0.252 0.000 1.084 153 I CA 1.699 63.121 61.300 0.205 0.000 1.365 153 I CB -0.402 37.730 38.000 0.218 0.000 1.064 153 I HN 0.529 nan 8.210 nan 0.000 0.410 154 Q N 1.702 121.634 119.800 0.220 0.000 2.061 154 Q HA -0.305 4.186 4.340 0.252 0.000 0.204 154 Q C 2.259 178.361 176.000 0.169 0.000 0.984 154 Q CA 2.094 58.021 55.803 0.205 0.000 0.846 154 Q CB -0.101 28.762 28.738 0.208 0.000 0.902 154 Q HN 0.314 nan 8.270 nan 0.000 0.421 155 K N -0.457 120.038 120.400 0.157 0.000 2.020 155 K HA -0.227 4.244 4.320 0.252 0.000 0.212 155 K C 1.966 178.649 176.600 0.139 0.000 1.050 155 K CA 1.733 58.096 56.287 0.126 0.000 0.929 155 K CB -0.443 32.129 32.500 0.120 0.000 0.714 155 K HN 0.277 nan 8.250 nan 0.000 0.443 156 F N 1.246 121.227 119.950 0.051 0.000 2.069 156 F HA -0.238 4.440 4.527 0.251 0.000 0.298 156 F C 1.923 177.747 175.800 0.040 0.000 1.113 156 F CA 1.596 59.621 58.000 0.041 0.000 1.214 156 F CB -0.478 38.553 39.000 0.052 0.000 0.978 156 F HN -0.164 nan 8.300 nan 0.000 0.474 157 V N 0.724 120.723 119.914 0.142 0.000 2.343 157 V HA -0.294 3.977 4.120 0.252 0.000 0.247 157 V C 2.231 178.313 176.094 -0.020 0.000 1.051 157 V CA 2.363 64.709 62.300 0.076 0.000 1.036 157 V CB -0.756 31.209 31.823 0.238 0.000 0.654 157 V HN 0.395 nan 8.190 nan 0.000 0.451 158 E N 0.432 120.637 120.200 0.009 0.000 2.150 158 E HA -0.130 4.371 4.350 0.252 0.000 0.193 158 E C 2.251 178.790 176.600 -0.103 0.000 0.985 158 E CA 1.147 57.537 56.400 -0.017 0.000 0.814 158 E CB -0.297 29.415 29.700 0.021 0.000 0.752 158 E HN 0.601 nan 8.360 nan 0.000 0.466 159 A N 1.484 124.217 122.820 -0.144 0.000 2.067 159 A HA -0.147 4.324 4.320 0.252 0.000 0.219 159 A C 1.801 179.217 177.584 -0.279 0.000 1.158 159 A CA 0.942 52.871 52.037 -0.179 0.000 0.661 159 A CB -0.065 18.837 19.000 -0.163 0.000 0.801 159 A HN 0.015 nan 8.150 nan 0.000 0.452 160 E N -1.228 118.731 120.200 -0.402 0.000 2.481 160 E HA 0.137 4.638 4.350 0.252 0.000 0.195 160 E C 1.268 177.459 176.600 -0.681 0.000 1.047 160 E CA 0.716 56.769 56.400 -0.578 0.000 0.867 160 E CB -0.103 29.154 29.700 -0.738 0.000 0.858 160 E HN 0.781 nan 8.360 nan 0.000 0.513 161 G N 0.754 109.301 108.800 -0.422 0.000 2.141 161 G HA2 -0.234 3.877 3.960 0.252 0.000 0.231 161 G HA3 -0.234 3.877 3.960 0.252 0.000 0.231 161 G C -0.022 174.805 174.900 -0.122 0.000 0.984 161 G CA 0.006 44.936 45.100 -0.283 0.000 0.660 161 G HN 0.100 nan 8.290 nan 0.000 0.525 162 F N 1.090 121.016 119.950 -0.040 0.000 2.585 162 F HA 0.864 5.542 4.527 0.252 0.000 0.350 162 F C 0.878 176.676 175.800 -0.003 0.000 1.074 162 F CA -1.353 56.637 58.000 -0.017 0.000 1.032 162 F CB 1.537 40.530 39.000 -0.011 0.000 1.330 162 F HN 0.361 nan 8.300 nan 0.000 0.495 163 S N -0.520 115.317 115.700 0.228 0.000 2.599 163 S HA 0.832 5.453 4.470 0.252 0.000 0.294 163 S C -1.372 173.297 174.600 0.114 0.000 1.094 163 S CA -0.806 57.471 58.200 0.127 0.000 0.931 163 S CB 1.647 64.894 63.200 0.077 0.000 1.093 163 S HN 0.316 nan 8.310 nan 0.000 0.488 164 V N 2.058 122.035 119.914 0.105 0.000 2.427 164 V HA 0.378 4.649 4.120 0.252 0.000 0.286 164 V C 0.001 176.149 176.094 0.090 0.000 1.034 164 V CA -0.807 61.568 62.300 0.125 0.000 0.893 164 V CB 1.568 33.506 31.823 0.192 0.000 0.982 164 V HN 0.830 nan 8.190 nan 0.000 0.452 165 V N 6.755 126.737 119.914 0.113 0.000 2.585 165 V HA 0.165 4.436 4.120 0.252 0.000 0.296 165 V C 1.365 177.543 176.094 0.139 0.000 1.035 165 V CA -0.088 62.282 62.300 0.117 0.000 1.084 165 V CB 0.893 32.814 31.823 0.165 0.000 0.953 165 V HN 0.823 nan 8.190 nan 0.000 0.483 166 R N 3.013 123.522 120.500 0.016 0.000 2.105 166 R HA 0.041 4.532 4.340 0.252 0.000 0.214 166 R C 1.812 178.131 176.300 0.031 0.000 1.091 166 R CA 0.523 56.577 56.100 -0.076 0.000 1.007 166 R CB -0.189 29.920 30.300 -0.319 0.000 0.912 166 R HN 0.713 nan 8.270 nan 0.000 0.450 167 E N -0.094 120.061 120.200 -0.075 0.000 2.331 167 E HA -0.107 4.394 4.350 0.252 0.000 0.199 167 E C -0.311 175.927 176.600 -0.602 0.000 1.008 167 E CA 1.062 57.249 56.400 -0.354 0.000 0.843 167 E CB -0.091 29.287 29.700 -0.538 0.000 0.761 167 E HN 0.274 nan 8.360 nan 0.000 0.507 168 Y N -1.321 119.043 120.300 0.107 0.000 2.524 168 Y HA 0.506 5.199 4.550 0.238 0.000 0.344 168 Y C 0.116 176.149 175.900 0.222 0.000 1.012 168 Y CA -1.549 56.631 58.100 0.132 0.000 1.068 168 Y CB 1.458 39.971 38.460 0.089 0.000 1.249 168 Y HN -0.032 nan 8.280 nan 0.000 0.468 169 C N -1.070 118.443 119.300 0.355 0.000 3.291 169 C HA 0.981 5.593 4.460 0.252 0.000 0.316 169 C C 0.539 175.722 174.990 0.321 0.000 1.391 169 C CA -0.770 58.397 59.018 0.249 0.000 1.394 169 C CB 1.169 28.942 27.740 0.055 0.000 1.744 169 C HN 1.134 nan 8.230 nan 0.000 0.461 170 G N -0.159 108.732 108.800 0.151 0.000 2.588 170 G HA2 0.634 4.745 3.960 0.252 0.000 0.278 170 G HA3 0.634 4.745 3.960 0.252 0.000 0.278 170 G C -0.754 174.238 174.900 0.154 0.000 1.307 170 G CA 0.245 45.446 45.100 0.169 0.000 1.016 170 G HN 1.640 nan 8.290 nan 0.000 0.503 171 H N -3.942 115.235 119.070 0.178 0.000 3.024 171 H HA 0.557 5.314 4.556 0.334 0.000 0.324 171 H C 0.111 175.554 175.328 0.192 0.000 1.347 171 H CA -0.624 55.513 56.048 0.148 0.000 1.182 171 H CB 0.426 30.305 29.762 0.196 0.000 1.889 171 H HN 0.843 nan 8.280 nan 0.000 0.528 172 G N 0.493 109.464 108.800 0.285 0.000 2.614 172 G HA2 0.413 4.524 3.960 0.252 0.000 0.239 172 G HA3 0.413 4.524 3.960 0.252 0.000 0.239 172 G C -0.591 174.508 174.900 0.332 0.000 1.240 172 G CA -0.070 45.197 45.100 0.277 0.000 0.842 172 G HN 0.902 nan 8.290 nan 0.000 0.584 173 I N 0.079 120.800 120.570 0.251 0.000 2.842 173 I HA 0.668 4.989 4.170 0.252 0.000 0.297 173 I C 0.302 176.530 176.117 0.184 0.000 1.380 173 I CA 0.024 61.452 61.300 0.213 0.000 1.018 173 I CB 1.888 40.022 38.000 0.223 0.000 1.311 173 I HN 0.959 nan 8.210 nan 0.000 0.439 174 G N 5.061 113.953 108.800 0.153 0.000 2.649 174 G HA2 0.130 4.241 3.960 0.252 0.000 0.078 174 G HA3 0.130 4.241 3.960 0.252 0.000 0.078 174 G C 0.057 175.006 174.900 0.082 0.000 1.110 174 G CA -0.443 44.802 45.100 0.241 0.000 1.269 174 G HN 0.525 nan 8.290 nan 0.000 0.581 175 R N 0.580 120.951 120.500 -0.215 0.000 2.237 175 R HA 0.134 4.625 4.340 0.252 0.000 0.219 175 R C 1.220 177.519 176.300 -0.002 0.000 1.080 175 R CA 0.830 56.727 56.100 -0.338 0.000 0.995 175 R CB -0.129 29.930 30.300 -0.402 0.000 0.875 175 R HN 0.395 nan 8.270 nan 0.000 0.462 176 G N -0.633 108.128 108.800 -0.065 0.000 2.388 176 G HA2 0.221 4.332 3.960 0.252 0.000 0.330 176 G HA3 0.221 4.332 3.960 0.252 0.000 0.330 176 G C -0.160 174.474 174.900 -0.442 0.000 1.142 176 G CA -0.681 44.344 45.100 -0.125 0.000 0.908 176 G HN -0.075 nan 8.290 nan 0.000 0.473 177 F N 1.331 120.796 119.950 -0.809 0.000 2.046 177 F HA 0.003 4.689 4.527 0.265 0.000 0.297 177 F C 0.918 176.311 175.800 -0.679 0.000 1.123 177 F CA 0.927 58.368 58.000 -0.932 0.000 1.199 177 F CB -0.343 38.285 39.000 -0.621 0.000 0.972 177 F HN 0.425 nan 8.300 nan 0.000 0.474 178 H N 0.188 119.202 119.070 -0.095 0.000 2.685 178 H HA 0.434 4.958 4.556 -0.053 0.000 0.307 178 H C -0.398 174.935 175.328 0.008 0.000 1.017 178 H CA -0.657 55.281 56.048 -0.184 0.000 1.237 178 H CB 0.642 30.173 29.762 -0.385 0.000 1.409 178 H HN 0.220 nan 8.280 nan 0.000 0.488 179 E N 1.357 121.668 120.200 0.185 0.000 2.396 179 E HA 0.286 4.787 4.350 0.252 0.000 0.251 179 E C -0.226 176.465 176.600 0.151 0.000 0.949 179 E CA -1.229 55.258 56.400 0.146 0.000 0.834 179 E CB 1.404 31.181 29.700 0.127 0.000 1.309 179 E HN 0.413 nan 8.360 nan 0.000 0.405 180 E N 2.038 122.302 120.200 0.107 0.000 2.373 180 E HA 0.210 4.711 4.350 0.252 0.000 0.263 180 E C -1.980 174.668 176.600 0.080 0.000 1.073 180 E CA -1.405 55.041 56.400 0.076 0.000 0.894 180 E CB 0.564 30.294 29.700 0.050 0.000 1.008 180 E HN 0.306 nan 8.360 nan 0.000 0.420 181 P HA 0.243 nan 4.420 nan 0.000 0.307 181 P C -0.845 176.440 177.300 -0.026 0.000 1.307 181 P CA -0.700 62.387 63.100 -0.021 0.000 0.814 181 P CB 1.167 32.817 31.700 -0.083 0.000 1.311 182 Q N -0.533 119.238 119.800 -0.050 0.000 2.293 182 Q HA 0.393 4.884 4.340 0.252 0.000 0.251 182 Q C -0.667 175.242 176.000 -0.153 0.000 0.930 182 Q CA -0.570 55.204 55.803 -0.049 0.000 0.893 182 Q CB 1.184 29.894 28.738 -0.046 0.000 1.215 182 Q HN 0.141 nan 8.270 nan 0.000 0.425 183 V N 4.690 124.503 119.914 -0.167 0.000 2.250 183 V HA 0.237 4.508 4.120 0.252 0.000 0.268 183 V C -0.076 175.750 176.094 -0.447 0.000 1.043 183 V CA -0.403 61.716 62.300 -0.302 0.000 0.814 183 V CB 0.171 31.836 31.823 -0.263 0.000 1.072 183 V HN 0.633 nan 8.190 nan 0.000 0.451 184 L N 3.156 124.121 121.223 -0.430 0.000 2.439 184 L HA 0.356 4.847 4.340 0.252 0.000 0.269 184 L C 0.707 177.245 176.870 -0.552 0.000 1.179 184 L CA -0.219 54.308 54.840 -0.522 0.000 0.828 184 L CB 0.393 42.016 42.059 -0.728 0.000 1.106 184 L HN 0.660 nan 8.230 nan 0.000 0.467 185 H N 1.273 120.343 119.070 -0.001 0.000 2.550 185 H HA 0.239 4.945 4.556 0.250 0.000 0.304 185 H C -1.060 174.388 175.328 0.200 0.000 1.086 185 H CA -0.244 55.868 56.048 0.107 0.000 1.089 185 H CB -0.151 29.716 29.762 0.175 0.000 1.528 185 H HN 0.481 nan 8.280 nan 0.000 0.539 186 Y N -3.498 116.858 120.300 0.094 0.000 2.670 186 Y HA 0.382 5.082 4.550 0.251 0.000 0.334 186 Y C -1.285 174.637 175.900 0.037 0.000 1.185 186 Y CA -1.974 56.173 58.100 0.078 0.000 1.053 186 Y CB 0.855 39.361 38.460 0.076 0.000 1.298 186 Y HN -0.167 nan 8.280 nan 0.000 0.459 187 D N 1.323 121.815 120.400 0.152 0.000 2.343 187 D HA 0.407 5.199 4.640 0.252 0.000 0.255 187 D C -0.911 175.419 176.300 0.050 0.000 1.187 187 D CA 0.714 54.740 54.000 0.043 0.000 0.875 187 D CB 0.986 41.836 40.800 0.083 0.000 1.136 187 D HN 0.735 nan 8.370 nan 0.000 0.469 188 S N 2.159 117.806 115.700 -0.088 0.000 2.547 188 S HA 0.271 4.892 4.470 0.252 0.000 0.281 188 S C 0.747 175.323 174.600 -0.040 0.000 1.118 188 S CA -0.924 57.249 58.200 -0.045 0.000 0.947 188 S CB 0.970 64.068 63.200 -0.169 0.000 1.053 188 S HN 0.566 nan 8.310 nan 0.000 0.482 189 R N 2.668 123.167 120.500 -0.002 0.000 2.339 189 R HA 0.137 4.628 4.340 0.252 0.000 0.199 189 R C 0.654 176.941 176.300 -0.022 0.000 1.018 189 R CA 1.010 57.105 56.100 -0.009 0.000 1.036 189 R CB -0.178 30.125 30.300 0.006 0.000 0.899 189 R HN 0.615 nan 8.270 nan 0.000 0.473 190 E N 0.999 121.179 120.200 -0.032 0.000 2.250 190 E HA 0.014 4.515 4.350 0.252 0.000 0.192 190 E C -0.148 176.416 176.600 -0.059 0.000 0.986 190 E CA 0.564 56.942 56.400 -0.038 0.000 0.849 190 E CB 0.339 30.019 29.700 -0.034 0.000 0.797 190 E HN 0.220 nan 8.360 nan 0.000 0.482 191 T N 2.084 116.587 114.554 -0.086 0.000 2.799 191 T HA 0.095 4.596 4.350 0.252 0.000 0.296 191 T C 0.138 174.792 174.700 -0.076 0.000 0.947 191 T CA 0.100 62.138 62.100 -0.103 0.000 1.141 191 T CB 0.250 69.031 68.868 -0.145 0.000 0.891 191 T HN -0.012 nan 8.240 nan 0.000 0.533 192 N N 3.323 121.981 118.700 -0.069 0.000 2.700 192 N HA 0.236 5.127 4.740 0.252 0.000 0.242 192 N C -1.616 173.863 175.510 -0.051 0.000 1.541 192 N CA -0.096 52.923 53.050 -0.051 0.000 0.764 192 N CB 0.942 39.408 38.487 -0.036 0.000 1.319 192 N HN 0.301 nan 8.380 nan 0.000 0.518 193 V N 1.214 121.089 119.914 -0.065 0.000 2.588 193 V HA 0.487 4.758 4.120 0.252 0.000 0.304 193 V C 0.090 176.156 176.094 -0.047 0.000 1.042 193 V CA -0.782 61.482 62.300 -0.061 0.000 0.877 193 V CB 2.238 34.003 31.823 -0.096 0.000 0.996 193 V HN 0.028 nan 8.190 nan 0.000 0.425 194 V N 5.967 125.867 119.914 -0.023 0.000 2.318 194 V HA 0.318 4.589 4.120 0.252 0.000 0.271 194 V C 0.021 176.122 176.094 0.013 0.000 1.030 194 V CA -0.584 61.712 62.300 -0.008 0.000 0.844 194 V CB 1.106 32.927 31.823 -0.003 0.000 1.015 194 V HN 0.640 nan 8.190 nan 0.000 0.460 195 L N 5.339 126.579 121.223 0.028 0.000 2.578 195 L HA 0.124 4.615 4.340 0.252 0.000 0.279 195 L C 0.387 177.296 176.870 0.066 0.000 1.227 195 L CA 1.140 56.026 54.840 0.077 0.000 0.900 195 L CB -0.244 41.890 42.059 0.124 0.000 1.144 195 L HN 0.585 nan 8.230 nan 0.000 0.496 196 K N 5.604 126.050 120.400 0.077 0.000 2.371 196 K HA 0.533 5.004 4.320 0.252 0.000 0.251 196 K C -2.591 174.044 176.600 0.059 0.000 0.934 196 K CA -2.012 54.308 56.287 0.056 0.000 0.798 196 K CB 2.094 34.622 32.500 0.047 0.000 1.204 196 K HN 0.241 nan 8.250 nan 0.000 0.427 197 P HA -0.009 nan 4.420 nan 0.000 0.265 197 P C 0.385 177.703 177.300 0.029 0.000 1.193 197 P CA 0.988 64.106 63.100 0.029 0.000 0.765 197 P CB 0.739 32.450 31.700 0.019 0.000 0.823 198 G N 1.977 110.789 108.800 0.020 0.000 2.238 198 G HA2 -0.220 3.891 3.960 0.252 0.000 0.217 198 G HA3 -0.220 3.891 3.960 0.252 0.000 0.217 198 G C 0.208 175.133 174.900 0.041 0.000 0.996 198 G CA -0.224 44.888 45.100 0.021 0.000 0.632 198 G HN 0.470 nan 8.290 nan 0.000 0.503 199 M N 2.394 122.034 119.600 0.067 0.000 2.228 199 M HA 0.457 5.088 4.480 0.252 0.000 0.351 199 M C 0.591 176.936 176.300 0.074 0.000 1.233 199 M CA 0.985 56.358 55.300 0.121 0.000 1.129 199 M CB 0.886 33.608 32.600 0.203 0.000 1.604 199 M HN 0.414 nan 8.290 nan 0.000 0.457 200 T N 1.295 115.915 114.554 0.109 0.000 2.841 200 T HA 0.803 5.304 4.350 0.252 0.000 0.285 200 T C -0.790 173.990 174.700 0.132 0.000 0.991 200 T CA -0.795 61.309 62.100 0.007 0.000 0.966 200 T CB 0.996 69.887 68.868 0.038 0.000 0.962 200 T HN 0.597 nan 8.240 nan 0.000 0.438 201 F N -1.066 118.899 119.950 0.025 0.000 2.831 201 F HA 0.858 5.525 4.527 0.234 0.000 0.318 201 F C -0.669 175.106 175.800 -0.042 0.000 1.174 201 F CA -1.150 56.846 58.000 -0.007 0.000 0.918 201 F CB 0.854 39.852 39.000 -0.003 0.000 1.364 201 F HN 0.720 nan 8.300 nan 0.000 0.475 202 T N -0.460 114.231 114.554 0.227 0.000 2.912 202 T HA 0.833 5.334 4.350 0.252 0.000 0.288 202 T C -0.920 173.958 174.700 0.298 0.000 1.030 202 T CA -0.635 61.529 62.100 0.106 0.000 1.020 202 T CB 1.733 70.500 68.868 -0.168 0.000 1.056 202 T HN 0.739 nan 8.240 nan 0.000 0.480 203 I N 2.136 122.877 120.570 0.285 0.000 2.447 203 I HA 0.382 4.703 4.170 0.252 0.000 0.287 203 I C -0.367 175.929 176.117 0.298 0.000 1.023 203 I CA -0.707 60.824 61.300 0.385 0.000 1.083 203 I CB 1.876 40.085 38.000 0.349 0.000 1.245 203 I HN 0.936 nan 8.210 nan 0.000 0.434 204 E N 6.751 127.152 120.200 0.336 0.000 3.544 204 E HA 0.286 4.787 4.350 0.252 0.000 0.264 204 E C -2.915 173.413 176.600 -0.454 0.000 1.225 204 E CA -1.634 54.777 56.400 0.018 0.000 1.045 204 E CB 0.925 30.706 29.700 0.134 0.000 1.338 204 E HN 0.202 nan 8.360 nan 0.000 0.395 205 P HA 0.015 nan 4.420 nan 0.000 0.268 205 P C -0.401 176.774 177.300 -0.209 0.000 1.204 205 P CA 0.123 62.823 63.100 -0.666 0.000 0.768 205 P CB 0.837 32.373 31.700 -0.274 0.000 0.842 206 M N 2.899 122.437 119.600 -0.104 0.000 2.167 206 M HA 0.371 5.002 4.480 0.252 0.000 0.333 206 M C -0.590 175.719 176.300 0.014 0.000 1.030 206 M CA -0.854 54.430 55.300 -0.027 0.000 0.963 206 M CB 2.011 34.612 32.600 0.001 0.000 1.589 206 M HN 0.036 nan 8.290 nan 0.000 0.431 207 V N 3.733 123.644 119.914 -0.005 0.000 2.540 207 V HA 0.470 4.741 4.120 0.252 0.000 0.302 207 V C -0.465 175.576 176.094 -0.089 0.000 1.035 207 V CA -0.973 61.325 62.300 -0.003 0.000 0.873 207 V CB 1.991 33.831 31.823 0.028 0.000 0.992 207 V HN 0.778 nan 8.190 nan 0.000 0.428 208 N N 2.558 121.216 118.700 -0.070 0.000 2.417 208 N HA 0.534 5.425 4.740 0.252 0.000 0.300 208 N C 0.841 176.237 175.510 -0.190 0.000 1.102 208 N CA -0.141 52.842 53.050 -0.112 0.000 0.886 208 N CB 2.214 40.681 38.487 -0.034 0.000 1.203 208 N HN 0.697 nan 8.380 nan 0.000 0.496 209 A N 1.182 123.845 122.820 -0.262 0.000 1.968 209 A HA 0.144 4.615 4.320 0.252 0.000 0.217 209 A C 1.260 178.892 177.584 0.079 0.000 1.169 209 A CA 1.590 53.483 52.037 -0.240 0.000 0.638 209 A CB -0.540 18.343 19.000 -0.193 0.000 0.812 209 A HN 0.651 nan 8.150 nan 0.000 0.446 210 G N -0.539 108.279 108.800 0.029 0.000 3.075 210 G HA2 0.415 4.527 3.960 0.252 0.000 0.156 210 G HA3 0.415 4.527 3.960 0.252 0.000 0.156 210 G C -0.163 174.768 174.900 0.052 0.000 1.403 210 G CA -0.635 44.497 45.100 0.053 0.000 1.033 210 G HN 0.334 nan 8.290 nan 0.000 0.589 211 K N 0.555 120.975 120.400 0.032 0.000 2.258 211 K HA 0.134 4.605 4.320 0.252 0.000 0.264 211 K C 1.494 178.106 176.600 0.020 0.000 1.007 211 K CA -0.071 56.232 56.287 0.026 0.000 0.941 211 K CB 1.407 33.916 32.500 0.015 0.000 0.966 211 K HN 0.578 nan 8.250 nan 0.000 0.480 212 K N 0.532 120.941 120.400 0.016 0.000 2.211 212 K HA -0.094 4.377 4.320 0.252 0.000 0.203 212 K C -0.282 176.322 176.600 0.006 0.000 1.050 212 K CA 1.066 57.359 56.287 0.010 0.000 0.945 212 K CB 0.052 32.546 32.500 -0.009 0.000 0.732 212 K HN 0.366 nan 8.250 nan 0.000 0.451 213 E N 2.013 122.214 120.200 0.001 0.000 2.415 213 E HA 0.074 4.575 4.350 0.252 0.000 0.263 213 E C -0.121 176.489 176.600 0.016 0.000 0.995 213 E CA 0.190 56.592 56.400 0.003 0.000 0.915 213 E CB 0.494 30.193 29.700 -0.002 0.000 0.951 213 E HN 0.460 nan 8.360 nan 0.000 0.449 214 I N -0.435 120.152 120.570 0.028 0.000 2.498 214 I HA 0.545 4.866 4.170 0.252 0.000 0.290 214 I C -0.452 175.691 176.117 0.044 0.000 1.032 214 I CA -1.157 60.171 61.300 0.047 0.000 1.073 214 I CB 2.011 40.069 38.000 0.096 0.000 1.251 214 I HN 0.247 nan 8.210 nan 0.000 0.426 215 R N 4.066 124.588 120.500 0.038 0.000 2.393 215 R HA 0.522 5.013 4.340 0.252 0.000 0.310 215 R C -0.767 175.561 176.300 0.046 0.000 0.968 215 R CA -0.292 55.828 56.100 0.033 0.000 0.867 215 R CB 1.722 32.035 30.300 0.022 0.000 1.124 215 R HN 0.820 nan 8.270 nan 0.000 0.450 216 T N 5.431 120.014 114.554 0.048 0.000 2.889 216 T HA 0.238 4.739 4.350 0.252 0.000 0.291 216 T C 0.563 175.292 174.700 0.048 0.000 0.995 216 T CA -0.502 61.635 62.100 0.061 0.000 1.092 216 T CB 0.821 69.723 68.868 0.057 0.000 0.954 216 T HN 0.394 nan 8.240 nan 0.000 0.506 217 M N 2.012 121.650 119.600 0.063 0.000 2.055 217 M HA 0.282 4.913 4.480 0.252 0.000 0.279 217 M C 1.206 177.532 176.300 0.045 0.000 1.236 217 M CA -0.159 55.175 55.300 0.056 0.000 1.074 217 M CB -0.022 32.621 32.600 0.073 0.000 1.394 217 M HN 0.518 nan 8.290 nan 0.000 0.492 218 K N 0.597 121.021 120.400 0.040 0.000 2.551 218 K HA -0.011 4.460 4.320 0.252 0.000 0.204 218 K C -0.082 176.541 176.600 0.039 0.000 1.033 218 K CA 0.246 56.550 56.287 0.028 0.000 1.187 218 K CB -0.294 32.220 32.500 0.022 0.000 0.900 218 K HN 0.514 nan 8.250 nan 0.000 0.499 219 D N -1.102 119.339 120.400 0.067 0.000 2.398 219 D HA 0.082 4.873 4.640 0.252 0.000 0.210 219 D C 1.102 177.463 176.300 0.101 0.000 1.094 219 D CA 0.133 54.195 54.000 0.104 0.000 0.839 219 D CB 0.452 41.344 40.800 0.153 0.000 0.963 219 D HN 0.118 nan 8.370 nan 0.000 0.506 220 G N -0.612 108.185 108.800 -0.006 0.000 2.179 220 G HA2 -0.326 3.785 3.960 0.252 0.000 0.260 220 G HA3 -0.326 3.785 3.960 0.252 0.000 0.260 220 G C 0.448 175.096 174.900 -0.421 0.000 0.977 220 G CA 0.501 45.469 45.100 -0.220 0.000 0.641 220 G HN 0.403 nan 8.290 nan 0.000 0.533 221 W N -0.706 120.669 121.300 0.125 0.000 4.977 221 W HA 0.303 5.104 4.660 0.235 0.000 0.185 221 W C 1.138 177.780 176.519 0.206 0.000 1.003 221 W CA 0.475 57.939 57.345 0.199 0.000 1.997 221 W CB -0.254 29.341 29.460 0.226 0.000 0.712 221 W HN 0.138 nan 8.180 nan 0.000 1.014 222 T N 3.415 118.208 114.554 0.399 0.000 2.778 222 T HA 0.220 4.721 4.350 0.252 0.000 0.282 222 T C -0.111 174.683 174.700 0.157 0.000 0.983 222 T CA 0.429 62.676 62.100 0.245 0.000 1.193 222 T CB 0.180 69.152 68.868 0.172 0.000 0.938 222 T HN -0.278 nan 8.240 nan 0.000 0.523 223 V N 5.422 125.397 119.914 0.101 0.000 2.417 223 V HA 0.450 4.721 4.120 0.252 0.000 0.291 223 V C 0.276 176.381 176.094 0.019 0.000 1.024 223 V CA -0.772 61.559 62.300 0.051 0.000 0.861 223 V CB 1.629 33.445 31.823 -0.010 0.000 0.985 223 V HN 0.746 nan 8.190 nan 0.000 0.436 224 K N 1.556 121.974 120.400 0.030 0.000 2.352 224 K HA 0.650 5.121 4.320 0.252 0.000 0.240 224 K C -0.107 176.503 176.600 0.016 0.000 1.017 224 K CA -0.787 55.510 56.287 0.016 0.000 0.851 224 K CB 2.044 34.556 32.500 0.020 0.000 1.261 224 K HN 0.774 nan 8.250 nan 0.000 0.451 225 T N -1.295 113.263 114.554 0.005 0.000 2.884 225 T HA 0.110 4.611 4.350 0.252 0.000 0.298 225 T C 1.040 175.746 174.700 0.010 0.000 0.998 225 T CA -0.500 61.603 62.100 0.006 0.000 1.124 225 T CB 1.330 70.195 68.868 -0.005 0.000 0.931 225 T HN 0.644 nan 8.240 nan 0.000 0.531 226 K N 1.328 121.735 120.400 0.012 0.000 2.063 226 K HA -0.181 4.290 4.320 0.252 0.000 0.208 226 K C 1.387 177.992 176.600 0.008 0.000 1.048 226 K CA 1.991 58.285 56.287 0.010 0.000 0.928 226 K CB -0.233 32.272 32.500 0.008 0.000 0.713 226 K HN 0.852 nan 8.250 nan 0.000 0.442 227 D N -0.434 119.970 120.400 0.007 0.000 2.340 227 D HA -0.065 4.726 4.640 0.252 0.000 0.220 227 D C -0.165 176.138 176.300 0.005 0.000 1.039 227 D CA 0.035 54.039 54.000 0.006 0.000 0.866 227 D CB 0.230 41.035 40.800 0.008 0.000 0.913 227 D HN 0.074 nan 8.370 nan 0.000 0.523 228 R N -0.408 120.093 120.500 0.003 0.000 3.776 228 R HA -0.141 4.350 4.340 0.252 0.000 0.312 228 R C -0.062 176.234 176.300 -0.005 0.000 1.181 228 R CA 0.919 57.019 56.100 0.000 0.000 0.836 228 R CB -3.402 26.899 30.300 0.003 0.000 1.324 228 R HN 0.579 nan 8.270 nan 0.000 0.501 229 S N -0.429 115.266 115.700 -0.009 0.000 2.645 229 S HA 0.601 5.222 4.470 0.252 0.000 0.266 229 S C 0.997 175.575 174.600 -0.038 0.000 1.258 229 S CA -1.027 57.162 58.200 -0.018 0.000 0.990 229 S CB 1.630 64.821 63.200 -0.015 0.000 0.967 229 S HN 0.261 nan 8.310 nan 0.000 0.556 230 L N 1.590 122.779 121.223 -0.058 0.000 2.439 230 L HA 0.425 4.916 4.340 0.252 0.000 0.269 230 L C 0.632 177.436 176.870 -0.110 0.000 1.179 230 L CA -0.178 54.616 54.840 -0.077 0.000 0.828 230 L CB 1.096 43.103 42.059 -0.087 0.000 1.106 230 L HN 0.797 nan 8.230 nan 0.000 0.467 231 S N 1.247 116.889 115.700 -0.096 0.000 2.547 231 S HA 0.840 5.461 4.470 0.252 0.000 0.281 231 S C -0.936 173.605 174.600 -0.099 0.000 1.118 231 S CA -0.408 57.731 58.200 -0.102 0.000 0.947 231 S CB 1.689 64.846 63.200 -0.071 0.000 1.053 231 S HN 0.723 nan 8.310 nan 0.000 0.482 232 A N 3.043 125.802 122.820 -0.101 0.000 2.469 232 A HA 0.894 5.365 4.320 0.252 0.000 0.299 232 A C -0.972 176.576 177.584 -0.061 0.000 1.098 232 A CA -0.642 51.344 52.037 -0.085 0.000 0.737 232 A CB 1.928 20.895 19.000 -0.055 0.000 1.312 232 A HN 0.799 nan 8.150 nan 0.000 0.414 233 Q N 0.100 119.839 119.800 -0.102 0.000 2.391 233 Q HA 0.624 5.115 4.340 0.252 0.000 0.279 233 Q C -2.414 173.485 176.000 -0.168 0.000 1.028 233 Q CA -0.457 55.303 55.803 -0.071 0.000 0.836 233 Q CB 1.920 30.604 28.738 -0.091 0.000 1.414 233 Q HN 0.725 nan 8.270 nan 0.000 0.397 234 Y N 0.511 120.749 120.300 -0.104 0.000 2.492 234 Y HA 0.450 5.150 4.550 0.249 0.000 0.346 234 Y C -0.769 175.061 175.900 -0.116 0.000 0.997 234 Y CA -0.613 57.408 58.100 -0.131 0.000 1.025 234 Y CB 2.485 40.854 38.460 -0.152 0.000 1.263 234 Y HN 0.670 nan 8.280 nan 0.000 0.454 235 E N 2.250 122.445 120.200 -0.008 0.000 2.314 235 E HA 0.468 4.969 4.350 0.252 0.000 0.272 235 E C -1.910 174.640 176.600 -0.084 0.000 0.884 235 E CA -0.698 55.705 56.400 0.004 0.000 0.753 235 E CB 1.459 31.188 29.700 0.049 0.000 1.213 235 E HN 0.672 nan 8.360 nan 0.000 0.432 236 H N 1.233 120.366 119.070 0.105 0.000 2.851 236 H HA 0.375 5.080 4.556 0.248 0.000 0.372 236 H C -1.034 174.308 175.328 0.024 0.000 1.158 236 H CA -0.509 55.578 56.048 0.066 0.000 1.159 236 H CB 2.349 32.147 29.762 0.060 0.000 1.757 236 H HN 0.434 nan 8.280 nan 0.000 0.546 237 T N 4.190 118.835 114.554 0.151 0.000 2.829 237 T HA 0.567 5.068 4.350 0.252 0.000 0.282 237 T C 0.667 175.322 174.700 -0.074 0.000 0.990 237 T CA -0.595 61.518 62.100 0.022 0.000 1.028 237 T CB 0.440 69.329 68.868 0.036 0.000 0.951 237 T HN 0.487 nan 8.240 nan 0.000 0.460 238 I N -0.319 120.124 120.570 -0.213 0.000 3.239 238 I HA 0.916 5.237 4.170 0.252 0.000 0.314 238 I C -1.307 174.616 176.117 -0.322 0.000 1.126 238 I CA -1.353 59.778 61.300 -0.281 0.000 0.973 238 I CB 2.208 39.996 38.000 -0.355 0.000 1.252 238 I HN 0.391 nan 8.210 nan 0.000 0.463 239 V N 3.516 123.281 119.914 -0.247 0.000 2.577 239 V HA 0.430 4.701 4.120 0.252 0.000 0.303 239 V C -0.481 175.522 176.094 -0.152 0.000 1.042 239 V CA -0.544 61.646 62.300 -0.183 0.000 0.872 239 V CB 1.961 33.717 31.823 -0.112 0.000 0.998 239 V HN 0.604 nan 8.190 nan 0.000 0.423 240 V N 7.225 127.071 119.914 -0.113 0.000 2.450 240 V HA 0.245 4.517 4.120 0.252 0.000 0.281 240 V C 1.074 177.155 176.094 -0.021 0.000 1.019 240 V CA 0.752 63.029 62.300 -0.039 0.000 1.062 240 V CB 0.761 32.607 31.823 0.039 0.000 0.979 240 V HN 1.077 nan 8.190 nan 0.000 0.477 241 T N 0.889 115.431 114.554 -0.020 0.000 2.852 241 T HA 0.223 4.724 4.350 0.252 0.000 0.281 241 T C 0.885 175.589 174.700 0.005 0.000 0.993 241 T CA -0.591 61.499 62.100 -0.016 0.000 0.933 241 T CB 0.943 69.792 68.868 -0.030 0.000 1.187 241 T HN 0.538 nan 8.240 nan 0.000 0.559 242 D N 1.108 121.509 120.400 0.002 0.000 2.144 242 D HA -0.087 4.704 4.640 0.252 0.000 0.200 242 D C 1.204 177.519 176.300 0.025 0.000 0.978 242 D CA 1.196 55.203 54.000 0.012 0.000 0.833 242 D CB -0.077 40.725 40.800 0.004 0.000 0.961 242 D HN 0.751 nan 8.370 nan 0.000 0.470 243 N N -0.533 118.184 118.700 0.029 0.000 2.351 243 N HA 0.218 5.109 4.740 0.252 0.000 0.254 243 N C 0.715 176.294 175.510 0.114 0.000 1.241 243 N CA -0.017 53.069 53.050 0.061 0.000 0.883 243 N CB 1.487 39.996 38.487 0.036 0.000 1.202 243 N HN 0.149 nan 8.380 nan 0.000 0.512 244 G N 0.016 108.883 108.800 0.111 0.000 2.458 244 G HA2 0.235 4.346 3.960 0.252 0.000 0.066 244 G HA3 0.235 4.346 3.960 0.252 0.000 0.066 244 G C -1.527 173.408 174.900 0.058 0.000 0.986 244 G CA 0.005 45.207 45.100 0.170 0.000 1.131 244 G HN 0.843 nan 8.290 nan 0.000 0.453 245 C N -0.972 118.321 119.300 -0.012 0.000 3.321 245 C HA 0.883 5.495 4.460 0.252 0.000 0.329 245 C C -1.104 173.825 174.990 -0.102 0.000 1.394 245 C CA -0.390 58.591 59.018 -0.061 0.000 1.291 245 C CB 1.272 28.969 27.740 -0.071 0.000 1.606 245 C HN 1.177 nan 8.230 nan 0.000 0.463 246 E N 0.856 120.982 120.200 -0.124 0.000 2.224 246 E HA 0.636 5.137 4.350 0.252 0.000 0.265 246 E C -1.297 175.205 176.600 -0.164 0.000 0.878 246 E CA -0.644 55.675 56.400 -0.134 0.000 0.759 246 E CB 1.443 31.077 29.700 -0.111 0.000 1.164 246 E HN 0.703 nan 8.360 nan 0.000 0.414 247 I N 6.479 126.934 120.570 -0.192 0.000 2.322 247 I HA 0.056 4.378 4.170 0.252 0.000 0.292 247 I C 1.102 177.106 176.117 -0.189 0.000 1.060 247 I CA -0.090 61.064 61.300 -0.244 0.000 1.309 247 I CB 0.681 38.453 38.000 -0.381 0.000 1.415 247 I HN 0.641 nan 8.210 nan 0.000 0.492 248 L N 4.577 125.718 121.223 -0.138 0.000 2.395 248 L HA -0.033 4.458 4.340 0.252 0.000 0.218 248 L C 1.602 178.447 176.870 -0.041 0.000 1.130 248 L CA 0.768 55.559 54.840 -0.082 0.000 0.826 248 L CB -0.500 41.522 42.059 -0.061 0.000 0.941 248 L HN 0.729 nan 8.230 nan 0.000 0.451 249 T N -2.711 111.828 114.554 -0.025 0.000 3.269 249 T HA 0.285 4.786 4.350 0.252 0.000 0.269 249 T C 0.020 174.783 174.700 0.106 0.000 0.993 249 T CA -0.412 61.742 62.100 0.089 0.000 0.909 249 T CB -0.115 68.888 68.868 0.225 0.000 1.115 249 T HN -0.084 nan 8.240 nan 0.000 0.543 250 L N 2.547 123.729 121.223 -0.069 0.000 2.456 250 L HA 0.412 4.903 4.340 0.252 0.000 0.272 250 L C 0.306 177.214 176.870 0.063 0.000 1.189 250 L CA 0.260 55.061 54.840 -0.065 0.000 0.846 250 L CB 0.361 42.333 42.059 -0.145 0.000 1.111 250 L HN 0.269 nan 8.230 nan 0.000 0.475 251 R N 2.508 123.080 120.500 0.120 0.000 2.856 251 R HA 0.289 4.780 4.340 0.252 0.000 0.258 251 R C 0.448 176.787 176.300 0.065 0.000 1.066 251 R CA -0.997 55.162 56.100 0.098 0.000 1.045 251 R CB 0.970 31.341 30.300 0.119 0.000 1.178 251 R HN 0.396 nan 8.270 nan 0.000 0.499 252 K N 1.292 121.724 120.400 0.052 0.000 2.211 252 K HA -0.129 4.342 4.320 0.252 0.000 0.203 252 K C 1.131 177.757 176.600 0.043 0.000 1.050 252 K CA 1.875 58.184 56.287 0.037 0.000 0.945 252 K CB -0.040 32.479 32.500 0.033 0.000 0.732 252 K HN 0.656 nan 8.250 nan 0.000 0.451 253 D N -0.743 119.690 120.400 0.055 0.000 2.347 253 D HA -0.102 4.689 4.640 0.252 0.000 0.213 253 D C -0.431 175.919 176.300 0.084 0.000 0.985 253 D CA 0.160 54.192 54.000 0.054 0.000 0.879 253 D CB -0.200 40.623 40.800 0.037 0.000 0.919 253 D HN 0.082 nan 8.370 nan 0.000 0.526 254 D N 1.389 121.859 120.400 0.116 0.000 2.414 254 D HA 0.013 4.804 4.640 0.252 0.000 0.242 254 D C 0.936 177.312 176.300 0.127 0.000 1.129 254 D CA 0.613 54.728 54.000 0.191 0.000 0.885 254 D CB 1.567 42.473 40.800 0.176 0.000 1.198 254 D HN 0.184 nan 8.370 nan 0.000 0.437 255 T N -0.187 114.489 114.554 0.203 0.000 3.248 255 T HA 0.355 4.856 4.350 0.252 0.000 0.271 255 T C 0.540 175.244 174.700 0.008 0.000 1.005 255 T CA -0.470 61.700 62.100 0.116 0.000 0.902 255 T CB -0.139 68.821 68.868 0.154 0.000 1.102 255 T HN 0.297 nan 8.240 nan 0.000 0.548 256 I N 2.369 122.831 120.570 -0.181 0.000 2.608 256 I HA 0.501 4.822 4.170 0.252 0.000 0.295 256 I C -2.380 173.585 176.117 -0.253 0.000 1.049 256 I CA -2.992 58.092 61.300 -0.360 0.000 1.063 256 I CB 2.551 40.021 38.000 -0.883 0.000 1.248 256 I HN -0.046 nan 8.210 nan 0.000 0.424 257 P HA 0.111 nan 4.420 nan 0.000 0.271 257 P C 0.060 177.249 177.300 -0.186 0.000 1.218 257 P CA -0.172 62.831 63.100 -0.160 0.000 0.780 257 P CB 1.321 32.940 31.700 -0.135 0.000 0.901 258 A N 3.968 126.696 122.820 -0.153 0.000 1.908 258 A HA -0.072 4.399 4.320 0.252 0.000 0.218 258 A C 1.317 178.807 177.584 -0.156 0.000 1.181 258 A CA 1.125 53.066 52.037 -0.159 0.000 0.627 258 A CB -0.745 18.183 19.000 -0.119 0.000 0.818 258 A HN 0.599 nan 8.150 nan 0.000 0.445 259 I N 0.226 120.715 120.570 -0.136 0.000 2.378 259 I HA 0.355 4.676 4.170 0.252 0.000 0.291 259 I C -1.047 174.980 176.117 -0.151 0.000 0.992 259 I CA -0.334 60.888 61.300 -0.130 0.000 1.154 259 I CB 1.722 39.659 38.000 -0.104 0.000 1.315 259 I HN 0.089 nan 8.210 nan 0.000 0.448 260 I N 5.850 126.318 120.570 -0.170 0.000 2.354 260 I HA 0.231 4.552 4.170 0.252 0.000 0.286 260 I C 0.187 176.122 176.117 -0.304 0.000 1.007 260 I CA -0.257 60.900 61.300 -0.238 0.000 1.167 260 I CB 1.396 39.261 38.000 -0.225 0.000 1.320 260 I HN 0.574 nan 8.210 nan 0.000 0.458 261 S N 4.444 119.952 115.700 -0.319 0.000 2.617 261 S HA 0.506 5.127 4.470 0.252 0.000 0.283 261 S C 0.179 174.528 174.600 -0.418 0.000 1.189 261 S CA -0.551 57.488 58.200 -0.269 0.000 1.036 261 S CB 1.839 64.955 63.200 -0.140 0.000 1.014 261 S HN 0.572 nan 8.310 nan 0.000 0.522 262 H N 0.831 119.887 119.070 -0.024 0.000 3.207 262 H HA 0.082 4.788 4.556 0.250 0.000 0.237 262 H C 1.187 176.507 175.328 -0.013 0.000 0.959 262 H CA 1.039 57.076 56.048 -0.017 0.000 1.091 262 H CB -0.401 29.353 29.762 -0.014 0.000 1.447 262 H HN 0.788 nan 8.280 nan 0.000 0.477 263 D N 1.409 121.870 120.400 0.101 0.000 2.126 263 D HA -0.161 4.630 4.640 0.252 0.000 0.190 263 D C 0.828 177.148 176.300 0.034 0.000 1.001 263 D CA 1.247 55.280 54.000 0.054 0.000 0.841 263 D CB -0.103 40.716 40.800 0.031 0.000 0.949 263 D HN 0.353 nan 8.370 nan 0.000 0.446 264 E N 0.000 120.211 120.200 0.019 0.000 2.725 264 E HA 0.000 4.501 4.350 0.252 0.000 0.291 264 E CA 0.000 56.406 56.400 0.009 0.000 0.976 264 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440