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 3d27_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 0.000 174.652 174.600 0.086 0.000 1.055 4 S CA 0.000 58.247 58.200 0.078 0.000 1.107 4 S CB 0.000 63.233 63.200 0.056 0.000 0.593 5 I N 3.765 124.379 120.570 0.072 0.000 2.297 5 I HA 0.483 4.676 4.170 0.039 0.000 0.291 5 I C -0.288 175.871 176.117 0.070 0.000 1.033 5 I CA -0.229 61.111 61.300 0.067 0.000 1.253 5 I CB 0.739 38.769 38.000 0.049 0.000 1.396 5 I HN 0.222 nan 8.210 nan 0.000 0.476 6 K N 4.218 124.661 120.400 0.072 0.000 2.270 6 K HA 0.241 4.584 4.320 0.039 0.000 0.276 6 K C 0.564 177.182 176.600 0.029 0.000 1.023 6 K CA -0.175 56.151 56.287 0.064 0.000 0.955 6 K CB 0.631 33.162 32.500 0.053 0.000 0.975 6 K HN 0.741 nan 8.250 nan 0.000 0.471 7 T N 0.458 115.026 114.554 0.023 0.000 2.868 7 T HA 0.179 4.552 4.350 0.039 0.000 0.292 7 T C -1.724 172.957 174.700 -0.032 0.000 1.028 7 T CA -1.638 60.464 62.100 0.002 0.000 1.059 7 T CB 0.861 69.736 68.868 0.011 0.000 0.991 7 T HN 0.277 nan 8.240 nan 0.000 0.531 8 P HA -0.131 nan 4.420 nan 0.000 0.217 8 P C 1.159 178.413 177.300 -0.076 0.000 1.151 8 P CA 1.218 64.290 63.100 -0.047 0.000 0.849 8 P CB 0.045 31.725 31.700 -0.033 0.000 0.787 9 E N -1.001 119.155 120.200 -0.073 0.000 2.107 9 E HA -0.130 4.243 4.350 0.039 0.000 0.191 9 E C 1.704 178.188 176.600 -0.192 0.000 0.982 9 E CA 1.001 57.343 56.400 -0.097 0.000 0.809 9 E CB -0.835 28.832 29.700 -0.054 0.000 0.756 9 E HN 0.268 nan 8.360 nan 0.000 0.459 10 D N 0.200 120.472 120.400 -0.212 0.000 2.144 10 D HA -0.078 4.586 4.640 0.039 0.000 0.200 10 D C 1.899 177.896 176.300 -0.505 0.000 0.978 10 D CA 0.732 54.451 54.000 -0.469 0.000 0.833 10 D CB -0.106 40.588 40.800 -0.177 0.000 0.961 10 D HN 0.189 nan 8.370 nan 0.000 0.470 11 I N 0.739 121.163 120.570 -0.244 0.000 2.286 11 I HA -0.241 3.952 4.170 0.039 0.000 0.248 11 I C 2.337 178.343 176.117 -0.184 0.000 1.115 11 I CA 0.925 62.120 61.300 -0.175 0.000 1.392 11 I CB -0.068 37.874 38.000 -0.097 0.000 1.065 11 I HN -0.094 nan 8.210 nan 0.000 0.418 12 E N 1.689 121.781 120.200 -0.179 0.000 2.077 12 E HA -0.218 4.155 4.350 0.039 0.000 0.193 12 E C 2.025 178.520 176.600 -0.175 0.000 0.989 12 E CA 1.618 57.931 56.400 -0.145 0.000 0.800 12 E CB -0.068 29.566 29.700 -0.111 0.000 0.746 12 E HN 0.288 nan 8.360 nan 0.000 0.452 13 K N -0.569 119.657 120.400 -0.290 0.000 2.147 13 K HA -0.084 4.260 4.320 0.039 0.000 0.205 13 K C 2.044 178.504 176.600 -0.233 0.000 1.049 13 K CA 1.368 57.470 56.287 -0.309 0.000 0.936 13 K CB -0.105 32.054 32.500 -0.568 0.000 0.722 13 K HN 0.223 nan 8.250 nan 0.000 0.446 14 M N 0.397 119.827 119.600 -0.283 0.000 2.229 14 M HA -0.087 4.417 4.480 0.039 0.000 0.264 14 M C 1.898 178.164 176.300 -0.056 0.000 1.063 14 M CA 1.446 56.687 55.300 -0.099 0.000 1.114 14 M CB -0.636 31.916 32.600 -0.080 0.000 1.387 14 M HN 0.106 nan 8.290 nan 0.000 0.420 15 R N -0.483 119.967 120.500 -0.082 0.000 2.081 15 R HA -0.101 4.262 4.340 0.039 0.000 0.235 15 R C 2.252 178.530 176.300 -0.037 0.000 1.131 15 R CA 1.259 57.324 56.100 -0.058 0.000 0.960 15 R CB -0.572 29.689 30.300 -0.065 0.000 0.856 15 R HN 0.207 nan 8.270 nan 0.000 0.436 16 V N 0.952 120.841 119.914 -0.042 0.000 2.261 16 V HA -0.244 3.900 4.120 0.039 0.000 0.246 16 V C 2.466 178.557 176.094 -0.004 0.000 1.047 16 V CA 2.039 64.326 62.300 -0.022 0.000 1.015 16 V CB -0.724 31.084 31.823 -0.025 0.000 0.642 16 V HN 0.413 nan 8.190 nan 0.000 0.446 17 A N 0.383 123.206 122.820 0.004 0.000 1.933 17 A HA -0.077 4.267 4.320 0.039 0.000 0.218 17 A C 2.401 179.998 177.584 0.021 0.000 1.175 17 A CA 1.906 53.954 52.037 0.018 0.000 0.628 17 A CB -1.205 17.828 19.000 0.054 0.000 0.814 17 A HN 0.538 nan 8.150 nan 0.000 0.444 18 G N -0.844 107.969 108.800 0.022 0.000 2.418 18 G HA2 -0.223 3.760 3.960 0.039 0.000 0.217 18 G HA3 -0.223 3.760 3.960 0.039 0.000 0.217 18 G C 1.821 176.741 174.900 0.034 0.000 1.158 18 G CA 1.333 46.450 45.100 0.029 0.000 0.771 18 G HN 0.522 nan 8.290 nan 0.000 0.545 19 R N 0.139 120.652 120.500 0.021 0.000 2.073 19 R HA 0.122 4.486 4.340 0.039 0.000 0.234 19 R C 2.865 179.195 176.300 0.051 0.000 1.134 19 R CA 1.454 57.572 56.100 0.030 0.000 0.952 19 R CB -1.021 29.288 30.300 0.016 0.000 0.850 19 R HN 0.516 nan 8.270 nan 0.000 0.433 20 L N 0.204 121.452 121.223 0.042 0.000 2.042 20 L HA -0.063 4.301 4.340 0.039 0.000 0.210 20 L C 3.000 179.920 176.870 0.084 0.000 1.076 20 L CA 1.753 56.627 54.840 0.055 0.000 0.749 20 L CB -0.762 41.307 42.059 0.017 0.000 0.893 20 L HN 0.475 nan 8.230 nan 0.000 0.432 21 A N 0.078 122.935 122.820 0.062 0.000 1.877 21 A HA -0.199 4.145 4.320 0.039 0.000 0.216 21 A C 2.554 180.193 177.584 0.092 0.000 1.186 21 A CA 1.855 53.933 52.037 0.069 0.000 0.620 21 A CB -0.809 18.222 19.000 0.053 0.000 0.822 21 A HN 0.405 nan 8.150 nan 0.000 0.443 22 A N -0.257 122.620 122.820 0.095 0.000 1.908 22 A HA -0.206 4.137 4.320 0.039 0.000 0.218 22 A C 1.914 179.562 177.584 0.105 0.000 1.181 22 A CA 1.749 53.850 52.037 0.107 0.000 0.627 22 A CB -0.575 18.487 19.000 0.103 0.000 0.818 22 A HN 0.652 nan 8.150 nan 0.000 0.445 23 E N -0.429 119.840 120.200 0.115 0.000 2.204 23 E HA -0.081 4.293 4.350 0.039 0.000 0.194 23 E C 1.907 178.583 176.600 0.126 0.000 0.989 23 E CA 0.943 57.425 56.400 0.137 0.000 0.824 23 E CB -0.199 29.612 29.700 0.185 0.000 0.756 23 E HN 0.430 nan 8.360 nan 0.000 0.477 24 V N 1.443 121.448 119.914 0.152 0.000 2.343 24 V HA -0.262 3.882 4.120 0.039 0.000 0.247 24 V C 2.250 178.358 176.094 0.023 0.000 1.051 24 V CA 1.469 63.812 62.300 0.071 0.000 1.036 24 V CB -0.379 31.521 31.823 0.128 0.000 0.654 24 V HN 0.300 nan 8.190 nan 0.000 0.451 25 L N -0.510 120.770 121.223 0.094 0.000 2.093 25 L HA -0.152 4.211 4.340 0.039 0.000 0.208 25 L C 2.585 179.564 176.870 0.182 0.000 1.085 25 L CA 1.492 56.433 54.840 0.168 0.000 0.755 25 L CB -0.562 41.584 42.059 0.146 0.000 0.904 25 L HN 0.406 nan 8.230 nan 0.000 0.435 26 E N -0.274 119.989 120.200 0.105 0.000 2.047 26 E HA -0.260 4.113 4.350 0.039 0.000 0.191 26 E C 2.206 178.827 176.600 0.035 0.000 0.987 26 E CA 1.156 57.606 56.400 0.085 0.000 0.799 26 E CB -0.158 29.581 29.700 0.065 0.000 0.752 26 E HN 0.334 nan 8.360 nan 0.000 0.449 27 M N 1.022 120.584 119.600 -0.063 0.000 2.108 27 M HA -0.162 4.341 4.480 0.039 0.000 0.261 27 M C 2.172 178.444 176.300 -0.047 0.000 1.066 27 M CA 1.425 56.614 55.300 -0.184 0.000 1.107 27 M CB -0.289 31.907 32.600 -0.674 0.000 1.356 27 M HN 0.136 nan 8.290 nan 0.000 0.406 28 I N 0.983 121.542 120.570 -0.018 0.000 2.928 28 I HA -0.134 4.059 4.170 0.039 0.000 0.266 28 I C 2.233 178.358 176.117 0.014 0.000 1.234 28 I CA 0.828 62.154 61.300 0.045 0.000 1.483 28 I CB -0.597 37.363 38.000 -0.066 0.000 1.097 28 I HN 0.359 nan 8.210 nan 0.000 0.455 29 E N 1.828 122.052 120.200 0.040 0.000 2.065 29 E HA -0.217 4.157 4.350 0.039 0.000 0.201 29 E C -0.602 175.962 176.600 -0.060 0.000 1.016 29 E CA 2.211 58.644 56.400 0.055 0.000 0.818 29 E CB -1.331 28.509 29.700 0.234 0.000 0.749 29 E HN 0.346 nan 8.360 nan 0.000 0.453 30 P HA -0.141 nan 4.420 nan 0.000 0.222 30 P C 0.993 178.127 177.300 -0.277 0.000 1.147 30 P CA 1.199 64.167 63.100 -0.220 0.000 0.790 30 P CB -0.411 31.081 31.700 -0.347 0.000 0.780 31 Y N -0.150 120.073 120.300 -0.128 0.000 2.457 31 Y HA -0.009 4.564 4.550 0.039 0.000 0.292 31 Y C 1.536 177.336 175.900 -0.166 0.000 1.125 31 Y CA 0.171 58.191 58.100 -0.133 0.000 1.254 31 Y CB -0.886 37.490 38.460 -0.139 0.000 1.012 31 Y HN -0.313 nan 8.280 nan 0.000 0.555 32 V N 4.262 124.106 119.914 -0.116 0.000 2.242 32 V HA 0.038 4.182 4.120 0.039 0.000 0.242 32 V C 0.042 176.074 176.094 -0.104 0.000 1.240 32 V CA 0.009 62.182 62.300 -0.212 0.000 1.211 32 V CB -1.647 29.843 31.823 -0.555 0.000 1.338 32 V HN 0.238 nan 8.190 nan 0.000 0.499 33 K N 3.835 124.200 120.400 -0.057 0.000 2.509 33 K HA 0.730 5.074 4.320 0.039 0.000 0.266 33 K C -3.311 173.277 176.600 -0.020 0.000 0.987 33 K CA -2.458 53.810 56.287 -0.031 0.000 0.868 33 K CB 1.846 34.329 32.500 -0.029 0.000 1.421 33 K HN 0.017 nan 8.250 nan 0.000 0.444 34 P HA 0.040 nan 4.420 nan 0.000 0.265 34 P C 0.502 177.798 177.300 -0.007 0.000 1.193 34 P CA 1.254 64.349 63.100 -0.007 0.000 0.765 34 P CB 0.644 32.342 31.700 -0.003 0.000 0.823 35 G N 1.328 110.124 108.800 -0.007 0.000 2.254 35 G HA2 -0.226 3.757 3.960 0.039 0.000 0.225 35 G HA3 -0.226 3.757 3.960 0.039 0.000 0.225 35 G C 0.143 175.040 174.900 -0.006 0.000 1.003 35 G CA -0.042 45.056 45.100 -0.005 0.000 0.622 35 G HN 0.666 nan 8.290 nan 0.000 0.507 36 V N 2.561 122.471 119.914 -0.007 0.000 2.775 36 V HA 0.604 4.748 4.120 0.039 0.000 0.299 36 V C 1.095 177.177 176.094 -0.020 0.000 1.062 36 V CA 0.667 62.961 62.300 -0.009 0.000 1.063 36 V CB 1.543 33.365 31.823 -0.003 0.000 0.994 36 V HN 1.363 nan 8.190 nan 0.000 0.483 37 S N 3.196 118.881 115.700 -0.025 0.000 2.586 37 S HA 0.215 4.709 4.470 0.039 0.000 0.274 37 S C 1.238 175.814 174.600 -0.039 0.000 1.281 37 S CA 0.129 58.312 58.200 -0.028 0.000 1.035 37 S CB 1.456 64.641 63.200 -0.026 0.000 0.962 37 S HN 1.080 nan 8.310 nan 0.000 0.512 38 T N 0.270 114.804 114.554 -0.033 0.000 2.867 38 T HA 0.036 4.409 4.350 0.039 0.000 0.268 38 T C 1.962 176.637 174.700 -0.041 0.000 1.057 38 T CA 1.098 63.177 62.100 -0.035 0.000 1.136 38 T CB -1.225 67.632 68.868 -0.017 0.000 0.874 38 T HN 0.839 nan 8.240 nan 0.000 0.466 39 G N 1.502 110.278 108.800 -0.040 0.000 2.418 39 G HA2 -0.222 3.761 3.960 0.039 0.000 0.217 39 G HA3 -0.222 3.761 3.960 0.039 0.000 0.217 39 G C 1.438 176.302 174.900 -0.060 0.000 1.158 39 G CA 1.009 46.081 45.100 -0.047 0.000 0.771 39 G HN 0.687 nan 8.290 nan 0.000 0.545 40 E N 0.275 120.436 120.200 -0.065 0.000 2.072 40 E HA -0.032 4.341 4.350 0.039 0.000 0.191 40 E C 2.435 178.955 176.600 -0.132 0.000 0.985 40 E CA 0.581 56.928 56.400 -0.089 0.000 0.801 40 E CB -0.381 29.274 29.700 -0.076 0.000 0.750 40 E HN 0.411 nan 8.360 nan 0.000 0.452 41 L N 0.725 121.873 121.223 -0.124 0.000 2.079 41 L HA -0.210 4.153 4.340 0.039 0.000 0.210 41 L C 2.358 179.152 176.870 -0.126 0.000 1.081 41 L CA 1.804 56.553 54.840 -0.152 0.000 0.752 41 L CB -0.545 41.441 42.059 -0.122 0.000 0.896 41 L HN 0.327 nan 8.230 nan 0.000 0.433 42 D N -0.154 120.197 120.400 -0.082 0.000 2.117 42 D HA -0.177 4.486 4.640 0.039 0.000 0.198 42 D C 2.333 178.596 176.300 -0.062 0.000 0.982 42 D CA 1.183 55.151 54.000 -0.053 0.000 0.828 42 D CB 0.146 40.925 40.800 -0.035 0.000 0.967 42 D HN 0.083 nan 8.370 nan 0.000 0.464 43 R N -0.172 120.281 120.500 -0.079 0.000 2.073 43 R HA -0.065 4.298 4.340 0.039 0.000 0.234 43 R C 2.551 178.794 176.300 -0.094 0.000 1.134 43 R CA 1.303 57.358 56.100 -0.076 0.000 0.952 43 R CB -0.389 29.865 30.300 -0.077 0.000 0.850 43 R HN 0.342 nan 8.270 nan 0.000 0.433 44 I N 0.196 120.668 120.570 -0.162 0.000 2.163 44 I HA -0.392 3.802 4.170 0.039 0.000 0.243 44 I C 2.532 178.576 176.117 -0.122 0.000 1.085 44 I CA 1.191 62.355 61.300 -0.226 0.000 1.347 44 I CB -0.454 37.244 38.000 -0.503 0.000 1.044 44 I HN 0.273 nan 8.210 nan 0.000 0.408 45 C N 0.421 119.659 119.300 -0.103 0.000 2.413 45 C HA -0.194 4.290 4.460 0.039 0.000 0.277 45 C C 2.722 177.738 174.990 0.044 0.000 1.228 45 C CA 1.588 60.594 59.018 -0.019 0.000 1.731 45 C CB -1.488 26.240 27.740 -0.020 0.000 2.042 45 C HN 0.568 nan 8.230 nan 0.000 0.468 46 N N 1.032 119.735 118.700 0.006 0.000 2.084 46 N HA -0.123 4.640 4.740 0.039 0.000 0.190 46 N C 1.170 176.684 175.510 0.007 0.000 1.030 46 N CA 1.651 54.705 53.050 0.006 0.000 0.849 46 N CB -0.351 38.130 38.487 -0.010 0.000 1.012 46 N HN 0.414 nan 8.380 nan 0.000 0.423 47 D N -0.957 119.445 120.400 0.002 0.000 2.158 47 D HA -0.191 4.472 4.640 0.039 0.000 0.197 47 D C 1.550 177.861 176.300 0.019 0.000 0.995 47 D CA 0.878 54.878 54.000 -0.001 0.000 0.846 47 D CB -0.421 40.374 40.800 -0.009 0.000 0.941 47 D HN 0.410 nan 8.370 nan 0.000 0.456 48 Y N 1.001 121.255 120.300 -0.077 0.000 2.163 48 Y HA -0.095 4.479 4.550 0.039 0.000 0.288 48 Y C 2.220 178.069 175.900 -0.086 0.000 1.136 48 Y CA 1.136 59.192 58.100 -0.074 0.000 1.147 48 Y CB -0.307 38.120 38.460 -0.054 0.000 0.987 48 Y HN -0.107 nan 8.280 nan 0.000 0.509 49 I N -1.118 119.461 120.570 0.015 0.000 2.163 49 I HA -0.335 3.859 4.170 0.039 0.000 0.243 49 I C 2.158 178.194 176.117 -0.136 0.000 1.085 49 I CA 1.483 62.742 61.300 -0.067 0.000 1.347 49 I CB -0.594 37.404 38.000 -0.003 0.000 1.044 49 I HN 0.089 nan 8.210 nan 0.000 0.408 50 V N 0.887 120.742 119.914 -0.099 0.000 2.302 50 V HA -0.171 3.972 4.120 0.039 0.000 0.243 50 V C 1.983 177.985 176.094 -0.153 0.000 1.036 50 V CA 1.833 64.080 62.300 -0.089 0.000 1.020 50 V CB -0.671 31.126 31.823 -0.044 0.000 0.657 50 V HN 0.421 nan 8.190 nan 0.000 0.453 51 N N -0.306 118.284 118.700 -0.183 0.000 2.395 51 N HA -0.036 4.728 4.740 0.039 0.000 0.175 51 N C 1.692 176.923 175.510 -0.465 0.000 1.029 51 N CA 0.921 53.841 53.050 -0.216 0.000 0.897 51 N CB 0.164 38.588 38.487 -0.105 0.000 0.991 51 N HN 0.612 nan 8.380 nan 0.000 0.441 52 E N 0.344 120.224 120.200 -0.532 0.000 2.256 52 E HA 0.112 4.486 4.350 0.039 0.000 0.198 52 E C 1.335 177.520 176.600 -0.691 0.000 0.908 52 E CA 0.149 56.180 56.400 -0.615 0.000 0.915 52 E CB 0.068 29.413 29.700 -0.591 0.000 0.890 52 E HN 0.280 nan 8.360 nan 0.000 0.484 53 Q N 0.318 119.747 119.800 -0.619 0.000 2.389 53 Q HA -0.011 4.352 4.340 0.039 0.000 0.204 53 Q C -0.373 175.503 176.000 -0.207 0.000 0.944 53 Q CA 0.287 55.867 55.803 -0.373 0.000 0.908 53 Q CB 0.204 28.769 28.738 -0.288 0.000 1.002 53 Q HN 0.339 nan 8.270 nan 0.000 0.493 54 H N -1.232 117.762 119.070 -0.126 0.000 2.713 54 H HA -0.172 4.407 4.556 0.039 0.000 0.311 54 H C -0.212 175.072 175.328 -0.074 0.000 1.175 54 H CA 0.819 56.817 56.048 -0.084 0.000 1.143 54 H CB -1.693 28.029 29.762 -0.068 0.000 1.434 54 H HN 0.396 nan 8.280 nan 0.000 0.418 55 A N -0.457 122.345 122.820 -0.030 0.000 2.443 55 A HA 0.852 5.195 4.320 0.039 0.000 0.278 55 A C -0.245 177.308 177.584 -0.052 0.000 1.252 55 A CA -0.233 51.779 52.037 -0.041 0.000 0.816 55 A CB 2.164 21.128 19.000 -0.060 0.000 1.369 55 A HN 0.089 nan 8.150 nan 0.000 0.446 56 V N 0.001 119.872 119.914 -0.071 0.000 2.841 56 V HA 0.534 4.677 4.120 0.039 0.000 0.310 56 V C 0.295 176.334 176.094 -0.092 0.000 1.090 56 V CA -0.522 61.738 62.300 -0.068 0.000 0.930 56 V CB 1.982 33.768 31.823 -0.062 0.000 1.014 56 V HN 1.019 nan 8.190 nan 0.000 0.425 57 S N 2.646 118.307 115.700 -0.064 0.000 2.531 57 S HA 0.387 4.880 4.470 0.039 0.000 0.279 57 S C 1.192 175.734 174.600 -0.095 0.000 1.305 57 S CA 0.227 58.384 58.200 -0.071 0.000 1.058 57 S CB 1.290 64.479 63.200 -0.018 0.000 0.899 57 S HN 1.100 nan 8.310 nan 0.000 0.493 58 A N 4.011 126.714 122.820 -0.194 0.000 2.119 58 A HA 0.067 4.410 4.320 0.039 0.000 0.216 58 A C 2.095 179.644 177.584 -0.058 0.000 1.152 58 A CA 0.697 52.593 52.037 -0.235 0.000 0.708 58 A CB -0.870 17.770 19.000 -0.599 0.000 0.805 58 A HN 0.933 nan 8.150 nan 0.000 0.460 59 C N -0.842 118.461 119.300 0.005 0.000 2.467 59 C HA 0.178 4.662 4.460 0.039 0.000 0.279 59 C C 1.275 176.427 174.990 0.269 0.000 1.347 59 C CA -0.417 58.702 59.018 0.167 0.000 1.748 59 C CB -1.271 26.509 27.740 0.067 0.000 1.977 59 C HN 0.578 nan 8.230 nan 0.000 0.501 60 L N 1.858 123.193 121.223 0.187 0.000 2.500 60 L HA 0.327 4.691 4.340 0.039 0.000 0.272 60 L C 1.291 178.258 176.870 0.161 0.000 1.149 60 L CA 1.297 56.231 54.840 0.156 0.000 0.897 60 L CB 0.209 42.311 42.059 0.072 0.000 1.178 60 L HN 0.669 nan 8.230 nan 0.000 0.473 61 G N 3.640 112.538 108.800 0.163 0.000 2.225 61 G HA2 -0.367 3.617 3.960 0.039 0.000 0.254 61 G HA3 -0.367 3.617 3.960 0.039 0.000 0.254 61 G C 0.025 175.056 174.900 0.217 0.000 0.988 61 G CA 0.222 45.416 45.100 0.157 0.000 0.625 61 G HN 0.665 nan 8.290 nan 0.000 0.527 62 Y N 2.962 123.350 120.300 0.147 0.000 2.605 62 Y HA 0.391 4.962 4.550 0.034 0.000 0.336 62 Y C 1.445 177.468 175.900 0.204 0.000 1.111 62 Y CA 0.427 58.592 58.100 0.107 0.000 1.422 62 Y CB -0.139 38.421 38.460 0.166 0.000 1.193 62 Y HN 0.443 nan 8.280 nan 0.000 0.526 63 H N 3.434 122.359 119.070 -0.242 0.000 2.884 63 H HA -0.216 4.364 4.556 0.040 0.000 0.289 63 H C 1.402 176.901 175.328 0.286 0.000 1.142 63 H CA 1.145 57.156 56.048 -0.062 0.000 1.158 63 H CB -1.446 28.232 29.762 -0.141 0.000 1.325 63 H HN 1.134 nan 8.280 nan 0.000 0.366 64 G N -1.003 108.007 108.800 0.350 0.000 2.141 64 G HA2 -0.351 3.632 3.960 0.039 0.000 0.242 64 G HA3 -0.351 3.632 3.960 0.039 0.000 0.242 64 G C 0.019 175.126 174.900 0.346 0.000 0.982 64 G CA 0.151 45.461 45.100 0.351 0.000 0.662 64 G HN 0.633 nan 8.290 nan 0.000 0.527 65 Y N 2.246 122.563 120.300 0.028 0.000 2.632 65 Y HA 0.373 4.948 4.550 0.041 0.000 0.329 65 Y C -0.430 175.290 175.900 -0.300 0.000 1.174 65 Y CA -0.759 56.993 58.100 -0.581 0.000 1.469 65 Y CB 1.134 39.189 38.460 -0.676 0.000 1.242 65 Y HN 0.072 nan 8.280 nan 0.000 0.540 66 P HA -0.032 nan 4.420 nan 0.000 0.231 66 P C -0.439 176.599 177.300 -0.435 0.000 1.168 66 P CA 1.078 63.882 63.100 -0.495 0.000 0.779 66 P CB 0.596 32.034 31.700 -0.437 0.000 0.844 67 K N -1.028 118.977 120.400 -0.657 0.000 2.313 67 K HA 0.318 4.662 4.320 0.039 0.000 0.235 67 K C 0.998 177.650 176.600 0.086 0.000 1.035 67 K CA -0.576 55.569 56.287 -0.238 0.000 0.868 67 K CB 0.960 33.321 32.500 -0.230 0.000 1.232 67 K HN -0.289 nan 8.250 nan 0.000 0.459 68 S N -0.512 115.236 115.700 0.080 0.000 2.439 68 S HA 0.039 4.532 4.470 0.039 0.000 0.224 68 S C 0.603 175.267 174.600 0.107 0.000 1.029 68 S CA 0.394 58.645 58.200 0.085 0.000 0.946 68 S CB 0.157 63.374 63.200 0.028 0.000 0.797 68 S HN 0.372 nan 8.310 nan 0.000 0.504 69 V N -1.240 118.751 119.914 0.127 0.000 3.102 69 V HA 0.686 4.829 4.120 0.039 0.000 0.312 69 V C -0.691 175.494 176.094 0.152 0.000 1.135 69 V CA -1.406 60.955 62.300 0.101 0.000 1.022 69 V CB 0.950 32.807 31.823 0.057 0.000 1.056 69 V HN 0.192 nan 8.190 nan 0.000 0.436 70 C N 2.719 122.066 119.300 0.079 0.000 2.330 70 C HA 0.736 5.219 4.460 0.039 0.000 0.344 70 C C 0.110 175.148 174.990 0.081 0.000 1.273 70 C CA -0.290 58.784 59.018 0.092 0.000 1.879 70 C CB -0.543 27.209 27.740 0.021 0.000 2.376 70 C HN 0.739 nan 8.230 nan 0.000 0.534 71 I N 3.204 123.828 120.570 0.089 0.000 2.448 71 I HA 0.261 4.454 4.170 0.039 0.000 0.281 71 I C -0.240 175.905 176.117 0.047 0.000 1.027 71 I CA 0.327 61.659 61.300 0.053 0.000 1.111 71 I CB 1.112 39.130 38.000 0.031 0.000 1.236 71 I HN 0.571 nan 8.210 nan 0.000 0.452 72 S N 7.074 122.791 115.700 0.029 0.000 2.498 72 S HA 0.658 5.151 4.470 0.039 0.000 0.317 72 S C -0.317 174.284 174.600 0.002 0.000 1.090 72 S CA -0.494 57.714 58.200 0.014 0.000 1.089 72 S CB 1.430 64.622 63.200 -0.014 0.000 0.997 72 S HN 0.357 nan 8.310 nan 0.000 0.470 73 I N 3.522 124.095 120.570 0.005 0.000 2.378 73 I HA 0.385 4.579 4.170 0.039 0.000 0.291 73 I C 0.475 176.588 176.117 -0.007 0.000 0.992 73 I CA -0.581 60.720 61.300 0.001 0.000 1.154 73 I CB 1.141 39.145 38.000 0.006 0.000 1.315 73 I HN 0.579 nan 8.210 nan 0.000 0.448 74 N N 4.088 122.778 118.700 -0.016 0.000 1.911 74 N HA -0.290 4.474 4.740 0.039 0.000 0.160 74 N C 1.284 176.776 175.510 -0.031 0.000 0.585 74 N CA 1.973 55.010 53.050 -0.022 0.000 1.293 74 N CB -0.751 37.729 38.487 -0.011 0.000 1.355 74 N HN 0.844 nan 8.380 nan 0.000 0.425 75 E N 2.917 123.105 120.200 -0.020 0.000 2.482 75 E HA 0.052 4.425 4.350 0.039 0.000 0.196 75 E C 0.263 176.854 176.600 -0.015 0.000 1.047 75 E CA 0.370 56.758 56.400 -0.021 0.000 0.869 75 E CB -0.283 29.411 29.700 -0.011 0.000 0.836 75 E HN 0.383 nan 8.360 nan 0.000 0.520 76 V N 2.539 122.447 119.914 -0.010 0.000 2.479 76 V HA -0.049 4.095 4.120 0.039 0.000 0.281 76 V C 1.673 177.747 176.094 -0.033 0.000 1.031 76 V CA -0.094 62.202 62.300 -0.006 0.000 1.038 76 V CB 1.182 33.012 31.823 0.012 0.000 0.981 76 V HN 0.022 nan 8.190 nan 0.000 0.478 77 V N 4.459 124.346 119.914 -0.045 0.000 2.302 77 V HA -0.051 4.093 4.120 0.039 0.000 0.243 77 V C 0.863 176.867 176.094 -0.150 0.000 1.036 77 V CA 1.704 63.955 62.300 -0.081 0.000 1.020 77 V CB 0.149 31.938 31.823 -0.057 0.000 0.657 77 V HN 1.087 nan 8.190 nan 0.000 0.453 78 C N -3.050 116.124 119.300 -0.210 0.000 3.320 78 C HA 0.584 5.068 4.460 0.039 0.000 0.335 78 C C 0.374 175.253 174.990 -0.185 0.000 1.430 78 C CA -0.508 58.312 59.018 -0.330 0.000 1.271 78 C CB 0.840 28.125 27.740 -0.758 0.000 1.609 78 C HN 0.747 nan 8.230 nan 0.000 0.457 79 H N -0.815 118.233 119.070 -0.037 0.000 2.958 79 H HA -0.127 4.450 4.556 0.036 0.000 0.274 79 H C 0.988 176.429 175.328 0.187 0.000 1.184 79 H CA 0.531 56.617 56.048 0.064 0.000 1.143 79 H CB -1.440 28.448 29.762 0.210 0.000 1.297 79 H HN 1.265 nan 8.280 nan 0.000 0.356 80 G N 0.920 109.844 108.800 0.207 0.000 2.305 80 G HA2 0.301 4.284 3.960 0.039 0.000 0.243 80 G HA3 0.301 4.284 3.960 0.039 0.000 0.243 80 G C 0.278 175.297 174.900 0.198 0.000 1.288 80 G CA -0.226 44.975 45.100 0.170 0.000 0.901 80 G HN 0.359 nan 8.290 nan 0.000 0.516 81 I N 4.276 124.931 120.570 0.141 0.000 2.312 81 I HA 0.153 4.347 4.170 0.039 0.000 0.291 81 I C -1.845 174.277 176.117 0.009 0.000 1.031 81 I CA -1.863 59.461 61.300 0.039 0.000 1.293 81 I CB 1.729 39.691 38.000 -0.064 0.000 1.403 81 I HN 0.259 nan 8.210 nan 0.000 0.484 82 P HA -0.041 nan 4.420 nan 0.000 0.260 82 P C -0.994 176.283 177.300 -0.038 0.000 1.172 82 P CA 0.408 63.498 63.100 -0.017 0.000 0.760 82 P CB 0.339 32.025 31.700 -0.024 0.000 0.773 83 D N 1.959 122.344 120.400 -0.026 0.000 2.863 83 D HA 0.120 4.784 4.640 0.039 0.000 0.245 83 D C 0.282 176.567 176.300 -0.024 0.000 1.211 83 D CA -0.460 53.525 54.000 -0.026 0.000 0.888 83 D CB 0.972 41.765 40.800 -0.013 0.000 1.483 83 D HN 0.053 nan 8.370 nan 0.000 0.533 84 D N 2.341 122.725 120.400 -0.026 0.000 2.263 84 D HA -0.075 4.589 4.640 0.039 0.000 0.208 84 D C 1.397 177.687 176.300 -0.017 0.000 0.971 84 D CA 0.984 54.969 54.000 -0.024 0.000 0.867 84 D CB 0.187 40.973 40.800 -0.024 0.000 0.929 84 D HN 0.475 nan 8.370 nan 0.000 0.492 85 A N -0.057 122.755 122.820 -0.013 0.000 2.195 85 A HA 0.028 4.372 4.320 0.039 0.000 0.210 85 A C 1.236 178.817 177.584 -0.006 0.000 1.165 85 A CA -0.066 51.966 52.037 -0.009 0.000 0.806 85 A CB 0.060 19.057 19.000 -0.005 0.000 0.847 85 A HN -0.037 nan 8.150 nan 0.000 0.482 86 K N 1.287 121.682 120.400 -0.008 0.000 2.273 86 K HA 0.486 4.829 4.320 0.039 0.000 0.287 86 K C -0.979 175.615 176.600 -0.009 0.000 1.089 86 K CA 0.061 56.346 56.287 -0.005 0.000 0.909 86 K CB -0.207 32.292 32.500 -0.001 0.000 1.123 86 K HN 0.327 nan 8.250 nan 0.000 0.473 87 L N 5.604 126.823 121.223 -0.007 0.000 2.309 87 L HA 0.408 4.772 4.340 0.039 0.000 0.282 87 L C -0.070 176.795 176.870 -0.008 0.000 1.036 87 L CA -1.106 53.729 54.840 -0.009 0.000 0.806 87 L CB 1.161 43.216 42.059 -0.006 0.000 1.220 87 L HN 0.443 nan 8.230 nan 0.000 0.429 88 L N 2.638 123.853 121.223 -0.012 0.000 2.416 88 L HA 0.238 4.602 4.340 0.039 0.000 0.272 88 L C 0.209 177.076 176.870 -0.006 0.000 1.161 88 L CA -0.074 54.759 54.840 -0.011 0.000 0.845 88 L CB 0.743 42.789 42.059 -0.021 0.000 1.119 88 L HN 0.513 nan 8.230 nan 0.000 0.464 89 K N 0.993 121.392 120.400 -0.001 0.000 2.295 89 K HA 0.247 4.591 4.320 0.039 0.000 0.239 89 K C -0.743 175.860 176.600 0.005 0.000 0.991 89 K CA -0.946 55.342 56.287 0.001 0.000 0.845 89 K CB 2.045 34.546 32.500 0.003 0.000 1.197 89 K HN 0.596 nan 8.250 nan 0.000 0.441 90 D N 0.223 120.626 120.400 0.006 0.000 2.458 90 D HA 0.178 4.841 4.640 0.039 0.000 0.243 90 D C 1.155 177.461 176.300 0.011 0.000 1.146 90 D CA 2.219 56.224 54.000 0.009 0.000 0.877 90 D CB 0.921 41.726 40.800 0.008 0.000 1.176 90 D HN 0.837 nan 8.370 nan 0.000 0.461 91 G N 3.493 112.302 108.800 0.015 0.000 2.195 91 G HA2 -0.231 3.752 3.960 0.039 0.000 0.246 91 G HA3 -0.231 3.752 3.960 0.039 0.000 0.246 91 G C 0.170 175.079 174.900 0.016 0.000 0.984 91 G CA 0.004 45.114 45.100 0.016 0.000 0.633 91 G HN 0.568 nan 8.290 nan 0.000 0.525 92 D N 1.062 121.472 120.400 0.016 0.000 2.424 92 D HA 0.421 5.085 4.640 0.039 0.000 0.244 92 D C 1.252 177.565 176.300 0.023 0.000 1.134 92 D CA 0.316 54.324 54.000 0.014 0.000 0.881 92 D CB 0.737 41.544 40.800 0.012 0.000 1.191 92 D HN 0.787 nan 8.370 nan 0.000 0.445 93 I N -0.388 120.189 120.570 0.013 0.000 2.353 93 I HA 0.531 4.725 4.170 0.039 0.000 0.293 93 I C -0.558 175.567 176.117 0.013 0.000 0.992 93 I CA -0.806 60.501 61.300 0.013 0.000 1.268 93 I CB 1.712 39.704 38.000 -0.014 0.000 1.387 93 I HN -0.008 nan 8.210 nan 0.000 0.478 94 V N 6.658 126.600 119.914 0.046 0.000 2.623 94 V HA 0.425 4.569 4.120 0.039 0.000 0.304 94 V C -1.067 175.079 176.094 0.086 0.000 1.054 94 V CA -0.433 61.904 62.300 0.062 0.000 0.882 94 V CB 1.759 33.623 31.823 0.068 0.000 1.002 94 V HN 0.963 nan 8.190 nan 0.000 0.424 95 N N 6.360 125.069 118.700 0.016 0.000 2.438 95 N HA 0.479 5.242 4.740 0.039 0.000 0.282 95 N C -1.108 174.440 175.510 0.063 0.000 1.037 95 N CA -0.357 52.683 53.050 -0.017 0.000 0.942 95 N CB 1.487 39.913 38.487 -0.102 0.000 1.136 95 N HN 0.723 nan 8.380 nan 0.000 0.481 96 I N 2.168 122.815 120.570 0.129 0.000 2.382 96 I HA 0.153 4.346 4.170 0.039 0.000 0.286 96 I C -0.460 175.703 176.117 0.076 0.000 1.002 96 I CA -0.769 60.607 61.300 0.127 0.000 1.135 96 I CB 1.575 39.695 38.000 0.201 0.000 1.288 96 I HN 0.334 nan 8.210 nan 0.000 0.448 97 D N 6.574 127.006 120.400 0.053 0.000 2.303 97 D HA 0.439 5.103 4.640 0.039 0.000 0.236 97 D C -0.976 175.360 176.300 0.060 0.000 1.068 97 D CA -0.192 53.839 54.000 0.050 0.000 0.830 97 D CB 1.938 42.768 40.800 0.050 0.000 1.109 97 D HN 0.085 nan 8.370 nan 0.000 0.496 98 V N 3.187 123.138 119.914 0.062 0.000 2.555 98 V HA 0.552 4.695 4.120 0.039 0.000 0.302 98 V C 0.099 176.210 176.094 0.029 0.000 1.038 98 V CA -0.590 61.738 62.300 0.046 0.000 0.887 98 V CB 2.123 33.978 31.823 0.053 0.000 0.991 98 V HN 0.590 nan 8.190 nan 0.000 0.434 99 T N 3.713 118.246 114.554 -0.035 0.000 2.881 99 T HA 0.557 4.931 4.350 0.039 0.000 0.291 99 T C -0.601 173.989 174.700 -0.184 0.000 0.990 99 T CA -0.372 61.639 62.100 -0.148 0.000 0.976 99 T CB 1.635 70.258 68.868 -0.409 0.000 0.970 99 T HN 0.329 nan 8.240 nan 0.000 0.438 100 V N 4.674 124.500 119.914 -0.146 0.000 2.547 100 V HA 0.566 4.710 4.120 0.039 0.000 0.299 100 V C -0.219 175.725 176.094 -0.249 0.000 1.040 100 V CA -0.912 61.299 62.300 -0.148 0.000 0.913 100 V CB 1.663 33.446 31.823 -0.066 0.000 0.992 100 V HN 0.774 nan 8.190 nan 0.000 0.449 101 I N 4.162 124.553 120.570 -0.298 0.000 2.362 101 I HA 0.601 4.794 4.170 0.039 0.000 0.289 101 I C -0.382 175.624 176.117 -0.184 0.000 0.994 101 I CA -0.637 60.432 61.300 -0.385 0.000 1.158 101 I CB 1.488 39.186 38.000 -0.504 0.000 1.315 101 I HN 0.417 nan 8.210 nan 0.000 0.451 102 K N 4.900 125.234 120.400 -0.109 0.000 2.507 102 K HA 0.306 4.650 4.320 0.039 0.000 0.251 102 K C -0.343 176.276 176.600 0.032 0.000 0.943 102 K CA -0.270 55.998 56.287 -0.033 0.000 0.794 102 K CB 0.976 33.468 32.500 -0.014 0.000 1.188 102 K HN 0.509 nan 8.250 nan 0.000 0.428 103 D N 3.481 123.901 120.400 0.033 0.000 2.870 103 D HA -0.173 4.490 4.640 0.039 0.000 0.228 103 D C 0.622 177.017 176.300 0.158 0.000 1.147 103 D CA 2.440 56.493 54.000 0.088 0.000 0.757 103 D CB -1.101 39.760 40.800 0.102 0.000 1.091 103 D HN 1.034 nan 8.370 nan 0.000 0.429 104 G N -1.962 106.853 108.800 0.024 0.000 2.195 104 G HA2 -0.292 3.692 3.960 0.039 0.000 0.246 104 G HA3 -0.292 3.692 3.960 0.039 0.000 0.246 104 G C 0.262 174.979 174.900 -0.305 0.000 0.984 104 G CA 0.253 45.280 45.100 -0.123 0.000 0.633 104 G HN 0.428 nan 8.290 nan 0.000 0.525 105 F N 0.554 120.471 119.950 -0.054 0.000 2.492 105 F HA 0.747 5.297 4.527 0.039 0.000 0.327 105 F C 0.584 176.326 175.800 -0.096 0.000 1.079 105 F CA -0.961 57.042 58.000 0.004 0.000 0.967 105 F CB 1.520 40.532 39.000 0.020 0.000 1.169 105 F HN 0.034 nan 8.300 nan 0.000 0.472 106 H N 0.042 119.172 119.070 0.100 0.000 2.467 106 H HA 0.613 5.195 4.556 0.042 0.000 0.331 106 H C 0.140 175.476 175.328 0.013 0.000 1.120 106 H CA -0.738 55.295 56.048 -0.025 0.000 1.270 106 H CB 1.472 31.171 29.762 -0.106 0.000 1.466 106 H HN 0.738 nan 8.280 nan 0.000 0.504 107 G N 1.442 110.278 108.800 0.058 0.000 2.544 107 G HA2 0.385 4.368 3.960 0.039 0.000 0.313 107 G HA3 0.385 4.368 3.960 0.039 0.000 0.313 107 G C -1.247 173.678 174.900 0.041 0.000 1.316 107 G CA -0.457 44.675 45.100 0.054 0.000 0.944 107 G HN 0.570 nan 8.290 nan 0.000 0.489 108 D N 0.657 121.104 120.400 0.078 0.000 2.505 108 D HA 0.646 5.309 4.640 0.039 0.000 0.250 108 D C -0.708 175.659 176.300 0.111 0.000 1.164 108 D CA -0.125 53.941 54.000 0.110 0.000 0.870 108 D CB 2.048 42.969 40.800 0.202 0.000 1.160 108 D HN 0.332 nan 8.370 nan 0.000 0.549 109 T N 0.957 115.567 114.554 0.094 0.000 2.885 109 T HA 0.653 5.026 4.350 0.039 0.000 0.322 109 T C -1.596 173.123 174.700 0.032 0.000 1.387 109 T CA -0.430 61.708 62.100 0.063 0.000 1.041 109 T CB 1.013 69.933 68.868 0.086 0.000 1.287 109 T HN 0.344 nan 8.240 nan 0.000 0.491 110 S N 2.537 118.220 115.700 -0.028 0.000 2.579 110 S HA 0.899 5.392 4.470 0.039 0.000 0.272 110 S C -1.465 173.035 174.600 -0.166 0.000 1.141 110 S CA -0.892 57.270 58.200 -0.063 0.000 0.843 110 S CB 2.002 65.169 63.200 -0.054 0.000 1.122 110 S HN 1.082 nan 8.310 nan 0.000 0.468 111 K N 0.554 120.792 120.400 -0.269 0.000 2.536 111 K HA 0.628 4.971 4.320 0.039 0.000 0.269 111 K C -1.140 175.023 176.600 -0.729 0.000 0.965 111 K CA -1.117 54.837 56.287 -0.555 0.000 0.860 111 K CB 1.236 33.505 32.500 -0.385 0.000 1.423 111 K HN 0.462 nan 8.250 nan 0.000 0.438 112 M N 2.021 120.985 119.600 -1.059 0.000 2.216 112 M HA 0.379 4.882 4.480 0.039 0.000 0.356 112 M C -1.045 174.958 176.300 -0.496 0.000 1.205 112 M CA -0.304 54.638 55.300 -0.597 0.000 1.122 112 M CB -0.211 32.086 32.600 -0.504 0.000 1.571 112 M HN 0.566 nan 8.290 nan 0.000 0.464 113 F N 2.710 122.606 119.950 -0.091 0.000 2.480 113 F HA 0.594 5.144 4.527 0.039 0.000 0.329 113 F C 0.182 175.968 175.800 -0.024 0.000 1.091 113 F CA -0.704 57.279 58.000 -0.030 0.000 0.972 113 F CB 1.090 40.077 39.000 -0.022 0.000 1.150 113 F HN 0.366 nan 8.300 nan 0.000 0.467 114 I N 3.293 123.962 120.570 0.165 0.000 2.336 114 I HA 0.331 4.524 4.170 0.039 0.000 0.292 114 I C -0.723 175.452 176.117 0.097 0.000 0.991 114 I CA -0.934 60.427 61.300 0.101 0.000 1.227 114 I CB 1.396 39.435 38.000 0.066 0.000 1.366 114 I HN 0.211 nan 8.210 nan 0.000 0.466 115 V N 6.555 126.509 119.914 0.067 0.000 2.461 115 V HA 0.518 4.662 4.120 0.039 0.000 0.275 115 V C 1.084 177.197 176.094 0.031 0.000 1.047 115 V CA 0.304 62.629 62.300 0.042 0.000 0.955 115 V CB 0.166 32.002 31.823 0.022 0.000 0.988 115 V HN 1.123 nan 8.190 nan 0.000 0.471 116 G N 4.571 113.387 108.800 0.027 0.000 2.574 116 G HA2 -0.318 3.665 3.960 0.039 0.000 0.286 116 G HA3 -0.318 3.665 3.960 0.039 0.000 0.286 116 G C 0.217 175.131 174.900 0.024 0.000 1.212 116 G CA 0.539 45.651 45.100 0.021 0.000 0.979 116 G HN 0.907 nan 8.290 nan 0.000 0.557 117 K N 2.187 122.599 120.400 0.020 0.000 2.349 117 K HA 0.408 4.752 4.320 0.039 0.000 0.288 117 K C -2.190 174.424 176.600 0.023 0.000 1.058 117 K CA -1.156 55.143 56.287 0.020 0.000 0.953 117 K CB 0.528 33.037 32.500 0.016 0.000 0.997 117 K HN 0.194 nan 8.250 nan 0.000 0.477 118 P HA 0.008 nan 4.420 nan 0.000 0.271 118 P C -0.472 176.844 177.300 0.025 0.000 1.216 118 P CA -0.267 62.850 63.100 0.028 0.000 0.771 118 P CB 1.184 32.904 31.700 0.032 0.000 0.864 119 T N 2.338 116.906 114.554 0.024 0.000 2.816 119 T HA 0.160 4.533 4.350 0.039 0.000 0.282 119 T C 1.755 176.473 174.700 0.030 0.000 0.993 119 T CA -0.683 61.431 62.100 0.024 0.000 0.994 119 T CB 0.136 69.016 68.868 0.020 0.000 1.025 119 T HN 0.077 nan 8.240 nan 0.000 0.529 120 I N 2.119 122.708 120.570 0.032 0.000 2.091 120 I HA -0.180 4.013 4.170 0.039 0.000 0.239 120 I C 2.527 178.678 176.117 0.057 0.000 1.061 120 I CA 1.710 63.033 61.300 0.040 0.000 1.317 120 I CB -1.180 36.842 38.000 0.037 0.000 1.031 120 I HN 0.662 nan 8.210 nan 0.000 0.401 121 M N 0.698 120.332 119.600 0.056 0.000 2.117 121 M HA -0.099 4.404 4.480 0.039 0.000 0.262 121 M C 2.365 178.692 176.300 0.045 0.000 1.065 121 M CA 1.775 57.117 55.300 0.071 0.000 1.114 121 M CB -1.669 30.960 32.600 0.050 0.000 1.361 121 M HN 0.330 nan 8.290 nan 0.000 0.408 122 G N -0.176 108.640 108.800 0.026 0.000 2.480 122 G HA2 -0.268 3.715 3.960 0.039 0.000 0.216 122 G HA3 -0.268 3.715 3.960 0.039 0.000 0.216 122 G C 1.451 176.371 174.900 0.033 0.000 1.200 122 G CA 1.015 46.124 45.100 0.016 0.000 0.782 122 G HN 0.471 nan 8.290 nan 0.000 0.554 123 E N 0.635 120.861 120.200 0.045 0.000 2.058 123 E HA -0.193 4.181 4.350 0.039 0.000 0.194 123 E C 2.493 179.136 176.600 0.072 0.000 0.997 123 E CA 1.227 57.658 56.400 0.053 0.000 0.801 123 E CB -0.309 29.418 29.700 0.046 0.000 0.746 123 E HN 0.448 nan 8.360 nan 0.000 0.450 124 R N 0.031 120.587 120.500 0.094 0.000 2.070 124 R HA -0.160 4.204 4.340 0.039 0.000 0.233 124 R C 2.767 179.195 176.300 0.213 0.000 1.137 124 R CA 1.475 57.665 56.100 0.149 0.000 0.945 124 R CB -0.451 29.959 30.300 0.183 0.000 0.845 124 R HN 0.220 nan 8.270 nan 0.000 0.430 125 L N 0.651 121.959 121.223 0.143 0.000 2.012 125 L HA -0.214 4.150 4.340 0.039 0.000 0.210 125 L C 2.268 179.168 176.870 0.050 0.000 1.073 125 L CA 1.784 56.610 54.840 -0.023 0.000 0.748 125 L CB -0.619 41.270 42.059 -0.283 0.000 0.891 125 L HN 0.296 nan 8.230 nan 0.000 0.431 126 C N -0.623 118.719 119.300 0.071 0.000 2.429 126 C HA -0.122 4.362 4.460 0.039 0.000 0.277 126 C C 2.893 177.971 174.990 0.148 0.000 1.262 126 C CA 1.034 60.146 59.018 0.157 0.000 1.733 126 C CB -1.052 26.764 27.740 0.127 0.000 2.010 126 C HN 0.564 nan 8.230 nan 0.000 0.483 127 R N 0.716 121.265 120.500 0.082 0.000 2.073 127 R HA -0.089 4.274 4.340 0.039 0.000 0.234 127 R C 2.035 178.359 176.300 0.040 0.000 1.134 127 R CA 1.517 57.628 56.100 0.019 0.000 0.952 127 R CB -0.221 30.105 30.300 0.044 0.000 0.850 127 R HN 0.344 nan 8.270 nan 0.000 0.433 128 I N 0.768 121.433 120.570 0.159 0.000 2.286 128 I HA -0.196 3.997 4.170 0.039 0.000 0.248 128 I C 2.056 178.337 176.117 0.273 0.000 1.115 128 I CA 1.467 62.933 61.300 0.275 0.000 1.392 128 I CB -1.314 36.893 38.000 0.344 0.000 1.065 128 I HN 0.249 nan 8.210 nan 0.000 0.418 129 T N 0.166 114.826 114.554 0.178 0.000 2.737 129 T HA -0.231 4.142 4.350 0.039 0.000 0.265 129 T C 1.870 176.565 174.700 -0.009 0.000 1.038 129 T CA 1.322 63.514 62.100 0.153 0.000 1.144 129 T CB -0.220 68.770 68.868 0.204 0.000 0.866 129 T HN 0.362 nan 8.240 nan 0.000 0.434 130 Q N 0.374 119.974 119.800 -0.333 0.000 2.084 130 Q HA -0.190 4.174 4.340 0.039 0.000 0.202 130 Q C 2.337 177.926 176.000 -0.684 0.000 0.978 130 Q CA 1.498 56.752 55.803 -0.915 0.000 0.844 130 Q CB -0.064 27.813 28.738 -1.435 0.000 0.898 130 Q HN 0.340 nan 8.270 nan 0.000 0.426 131 E N 0.151 120.113 120.200 -0.397 0.000 2.110 131 E HA -0.153 4.220 4.350 0.039 0.000 0.193 131 E C 1.899 178.322 176.600 -0.296 0.000 0.988 131 E CA 1.610 57.846 56.400 -0.273 0.000 0.804 131 E CB -0.236 29.433 29.700 -0.052 0.000 0.745 131 E HN 0.428 nan 8.360 nan 0.000 0.458 132 S N -0.265 115.354 115.700 -0.135 0.000 2.402 132 S HA -0.153 4.340 4.470 0.039 0.000 0.229 132 S C 1.992 176.572 174.600 -0.033 0.000 1.021 132 S CA 1.079 59.223 58.200 -0.093 0.000 0.974 132 S CB -0.473 62.854 63.200 0.211 0.000 0.800 132 S HN 0.317 nan 8.310 nan 0.000 0.484 133 L N 0.253 121.470 121.223 -0.009 0.000 2.072 133 L HA 0.105 4.469 4.340 0.039 0.000 0.205 133 L C 2.258 179.245 176.870 0.196 0.000 1.079 133 L CA 1.676 56.572 54.840 0.093 0.000 0.752 133 L CB -1.038 41.076 42.059 0.092 0.000 0.906 133 L HN 0.208 nan 8.230 nan 0.000 0.436 134 Y N 0.192 120.441 120.300 -0.086 0.000 2.181 134 Y HA -0.168 4.405 4.550 0.038 0.000 0.288 134 Y C 2.424 178.269 175.900 -0.092 0.000 1.146 134 Y CA 1.490 59.540 58.100 -0.083 0.000 1.164 134 Y CB -1.198 37.195 38.460 -0.112 0.000 0.982 134 Y HN 0.393 nan 8.280 nan 0.000 0.515 135 L N -0.959 120.265 121.223 0.001 0.000 2.093 135 L HA 0.051 4.415 4.340 0.039 0.000 0.208 135 L C 2.312 179.179 176.870 -0.005 0.000 1.085 135 L CA 2.016 56.813 54.840 -0.071 0.000 0.755 135 L CB -1.384 40.524 42.059 -0.251 0.000 0.904 135 L HN -0.037 nan 8.230 nan 0.000 0.435 136 A N 0.532 123.370 122.820 0.030 0.000 1.898 136 A HA -0.042 4.301 4.320 0.039 0.000 0.216 136 A C 2.308 179.949 177.584 0.095 0.000 1.181 136 A CA 1.927 54.014 52.037 0.083 0.000 0.620 136 A CB -0.976 18.106 19.000 0.135 0.000 0.819 136 A HN 0.520 nan 8.150 nan 0.000 0.442 137 L N -1.015 120.260 121.223 0.085 0.000 2.046 137 L HA -0.180 4.184 4.340 0.039 0.000 0.208 137 L C 2.706 179.601 176.870 0.043 0.000 1.077 137 L CA 1.381 56.250 54.840 0.047 0.000 0.747 137 L CB -0.455 41.603 42.059 -0.002 0.000 0.896 137 L HN 0.339 nan 8.230 nan 0.000 0.432 138 R N -0.562 119.963 120.500 0.042 0.000 2.285 138 R HA -0.045 4.319 4.340 0.039 0.000 0.213 138 R C 2.023 178.428 176.300 0.176 0.000 1.068 138 R CA 0.865 57.021 56.100 0.093 0.000 1.004 138 R CB -0.111 30.217 30.300 0.047 0.000 0.873 138 R HN 0.433 nan 8.270 nan 0.000 0.467 139 M N 0.042 119.693 119.600 0.085 0.000 2.501 139 M HA 0.041 4.545 4.480 0.039 0.000 0.261 139 M C 0.265 176.553 176.300 -0.019 0.000 1.129 139 M CA 0.305 55.616 55.300 0.017 0.000 1.126 139 M CB 0.702 33.318 32.600 0.026 0.000 1.359 139 M HN -0.200 nan 8.290 nan 0.000 0.471 140 V N 3.940 123.889 119.914 0.058 0.000 2.485 140 V HA 0.038 4.181 4.120 0.039 0.000 0.287 140 V C 0.042 176.152 176.094 0.027 0.000 1.022 140 V CA 0.429 62.778 62.300 0.081 0.000 1.067 140 V CB -0.845 31.050 31.823 0.120 0.000 0.967 140 V HN 0.402 nan 8.190 nan 0.000 0.479 141 K N 4.570 124.966 120.400 -0.006 0.000 2.642 141 K HA 0.553 4.897 4.320 0.039 0.000 0.290 141 K C -3.416 173.182 176.600 -0.004 0.000 1.006 141 K CA -2.004 54.268 56.287 -0.025 0.000 0.869 141 K CB 1.561 33.964 32.500 -0.162 0.000 1.499 141 K HN 0.193 nan 8.250 nan 0.000 0.403 142 P HA 0.057 nan 4.420 nan 0.000 0.266 142 P C 0.609 177.903 177.300 -0.010 0.000 1.195 142 P CA 1.600 64.706 63.100 0.009 0.000 0.768 142 P CB 0.712 32.420 31.700 0.013 0.000 0.838 143 G N 2.498 111.293 108.800 -0.007 0.000 2.317 143 G HA2 -0.267 3.717 3.960 0.039 0.000 0.227 143 G HA3 -0.267 3.717 3.960 0.039 0.000 0.227 143 G C 0.255 175.142 174.900 -0.022 0.000 1.042 143 G CA -0.128 44.963 45.100 -0.015 0.000 0.623 143 G HN 0.608 nan 8.290 nan 0.000 0.509 144 I N 1.842 122.395 120.570 -0.027 0.000 2.696 144 I HA 0.317 4.510 4.170 0.039 0.000 0.284 144 I C 0.442 176.542 176.117 -0.029 0.000 1.129 144 I CA -0.652 60.630 61.300 -0.030 0.000 1.410 144 I CB 0.587 38.565 38.000 -0.037 0.000 1.399 144 I HN 0.293 nan 8.210 nan 0.000 0.579 145 N N 5.504 124.184 118.700 -0.034 0.000 2.524 145 N HA 0.165 4.928 4.740 0.039 0.000 0.283 145 N C 0.697 176.171 175.510 -0.060 0.000 1.142 145 N CA -0.255 52.766 53.050 -0.048 0.000 0.984 145 N CB 1.591 40.052 38.487 -0.043 0.000 1.155 145 N HN 0.677 nan 8.380 nan 0.000 0.467 146 L N 2.301 123.466 121.223 -0.098 0.000 2.275 146 L HA -0.067 4.296 4.340 0.039 0.000 0.215 146 L C 2.509 179.318 176.870 -0.102 0.000 1.119 146 L CA 0.738 55.502 54.840 -0.127 0.000 0.790 146 L CB -0.154 41.777 42.059 -0.213 0.000 0.919 146 L HN 0.593 nan 8.230 nan 0.000 0.443 147 R N 0.478 120.924 120.500 -0.089 0.000 2.081 147 R HA -0.187 4.177 4.340 0.039 0.000 0.235 147 R C 2.046 178.321 176.300 -0.041 0.000 1.131 147 R CA 1.554 57.608 56.100 -0.076 0.000 0.960 147 R CB -0.009 30.254 30.300 -0.062 0.000 0.856 147 R HN 0.420 nan 8.270 nan 0.000 0.436 148 E N 0.100 120.284 120.200 -0.027 0.000 2.110 148 E HA -0.208 4.165 4.350 0.039 0.000 0.193 148 E C 2.018 178.624 176.600 0.011 0.000 0.988 148 E CA 1.486 57.883 56.400 -0.005 0.000 0.804 148 E CB -0.108 29.587 29.700 -0.008 0.000 0.745 148 E HN 0.423 nan 8.360 nan 0.000 0.458 149 I N 0.836 121.410 120.570 0.006 0.000 2.233 149 I HA -0.143 4.050 4.170 0.039 0.000 0.243 149 I C 2.588 178.737 176.117 0.054 0.000 1.093 149 I CA 1.067 62.389 61.300 0.037 0.000 1.380 149 I CB -0.546 37.484 38.000 0.050 0.000 1.067 149 I HN 0.145 nan 8.210 nan 0.000 0.413 150 G N 0.677 109.482 108.800 0.009 0.000 2.459 150 G HA2 -0.295 3.689 3.960 0.039 0.000 0.217 150 G HA3 -0.295 3.689 3.960 0.039 0.000 0.217 150 G C 1.872 176.814 174.900 0.071 0.000 1.183 150 G CA 0.942 46.047 45.100 0.009 0.000 0.776 150 G HN 0.484 nan 8.290 nan 0.000 0.552 151 A N 1.165 124.013 122.820 0.047 0.000 1.908 151 A HA 0.163 4.507 4.320 0.039 0.000 0.218 151 A C 2.831 180.478 177.584 0.104 0.000 1.181 151 A CA 2.554 54.637 52.037 0.077 0.000 0.627 151 A CB -0.854 18.175 19.000 0.049 0.000 0.818 151 A HN 0.910 nan 8.150 nan 0.000 0.445 152 A N -0.256 122.620 122.820 0.093 0.000 1.933 152 A HA -0.059 4.284 4.320 0.039 0.000 0.218 152 A C 2.113 179.790 177.584 0.155 0.000 1.175 152 A CA 1.508 53.609 52.037 0.107 0.000 0.628 152 A CB -0.586 18.457 19.000 0.072 0.000 0.814 152 A HN 0.512 nan 8.150 nan 0.000 0.444 153 I N -0.722 119.946 120.570 0.163 0.000 2.142 153 I HA -0.310 3.884 4.170 0.039 0.000 0.240 153 I C 2.804 179.079 176.117 0.264 0.000 1.078 153 I CA 1.857 63.286 61.300 0.215 0.000 1.343 153 I CB -0.402 37.738 38.000 0.234 0.000 1.046 153 I HN 0.512 nan 8.210 nan 0.000 0.405 154 Q N 1.466 121.406 119.800 0.234 0.000 2.061 154 Q HA -0.293 4.071 4.340 0.039 0.000 0.204 154 Q C 2.306 178.414 176.000 0.180 0.000 0.984 154 Q CA 1.898 57.832 55.803 0.219 0.000 0.846 154 Q CB -0.069 28.804 28.738 0.225 0.000 0.902 154 Q HN 0.347 nan 8.270 nan 0.000 0.421 155 K N -0.430 120.071 120.400 0.169 0.000 2.032 155 K HA -0.203 4.141 4.320 0.039 0.000 0.209 155 K C 1.979 178.671 176.600 0.152 0.000 1.048 155 K CA 1.578 57.947 56.287 0.137 0.000 0.927 155 K CB -0.346 32.230 32.500 0.127 0.000 0.712 155 K HN 0.244 nan 8.250 nan 0.000 0.441 156 F N 1.123 121.108 119.950 0.059 0.000 2.075 156 F HA -0.207 4.341 4.527 0.036 0.000 0.297 156 F C 1.918 177.747 175.800 0.049 0.000 1.113 156 F CA 1.277 59.306 58.000 0.048 0.000 1.218 156 F CB -0.393 38.642 39.000 0.059 0.000 0.984 156 F HN -0.205 nan 8.300 nan 0.000 0.472 157 V N 0.667 120.695 119.914 0.189 0.000 2.287 157 V HA -0.324 3.819 4.120 0.039 0.000 0.248 157 V C 2.268 178.365 176.094 0.004 0.000 1.053 157 V CA 2.474 64.847 62.300 0.122 0.000 1.027 157 V CB -0.706 31.263 31.823 0.244 0.000 0.646 157 V HN 0.378 nan 8.190 nan 0.000 0.447 158 E N -0.048 120.169 120.200 0.029 0.000 2.150 158 E HA -0.125 4.248 4.350 0.039 0.000 0.193 158 E C 2.246 178.794 176.600 -0.086 0.000 0.985 158 E CA 1.067 57.465 56.400 -0.003 0.000 0.814 158 E CB -0.305 29.415 29.700 0.034 0.000 0.752 158 E HN 0.601 nan 8.360 nan 0.000 0.466 159 A N 1.317 124.064 122.820 -0.121 0.000 2.070 159 A HA -0.172 4.172 4.320 0.039 0.000 0.220 159 A C 1.862 179.286 177.584 -0.268 0.000 1.159 159 A CA 1.041 52.979 52.037 -0.165 0.000 0.656 159 A CB -0.108 18.804 19.000 -0.148 0.000 0.800 159 A HN 0.042 nan 8.150 nan 0.000 0.453 160 E N -1.346 118.621 120.200 -0.388 0.000 2.478 160 E HA 0.132 4.505 4.350 0.039 0.000 0.194 160 E C 1.240 177.471 176.600 -0.616 0.000 1.045 160 E CA 0.691 56.763 56.400 -0.546 0.000 0.868 160 E CB -0.039 29.230 29.700 -0.717 0.000 0.885 160 E HN 0.765 nan 8.360 nan 0.000 0.505 161 G N 0.903 109.482 108.800 -0.369 0.000 2.132 161 G HA2 -0.245 3.739 3.960 0.039 0.000 0.234 161 G HA3 -0.245 3.739 3.960 0.039 0.000 0.234 161 G C 0.059 174.906 174.900 -0.090 0.000 0.989 161 G CA 0.141 45.100 45.100 -0.235 0.000 0.676 161 G HN 0.101 nan 8.290 nan 0.000 0.522 162 F N 1.093 121.021 119.950 -0.038 0.000 2.452 162 F HA 0.854 5.403 4.527 0.037 0.000 0.353 162 F C 0.980 176.778 175.800 -0.003 0.000 1.089 162 F CA -1.334 56.656 58.000 -0.017 0.000 1.080 162 F CB 1.371 40.364 39.000 -0.012 0.000 1.399 162 F HN 0.415 nan 8.300 nan 0.000 0.492 163 S N -0.463 115.374 115.700 0.229 0.000 2.570 163 S HA 0.701 5.194 4.470 0.039 0.000 0.286 163 S C -1.339 173.322 174.600 0.102 0.000 1.099 163 S CA -0.830 57.443 58.200 0.122 0.000 0.913 163 S CB 1.577 64.819 63.200 0.069 0.000 1.085 163 S HN 0.631 nan 8.310 nan 0.000 0.480 164 V N 2.435 122.404 119.914 0.091 0.000 2.427 164 V HA 0.590 4.733 4.120 0.039 0.000 0.286 164 V C -0.417 175.707 176.094 0.050 0.000 1.034 164 V CA -0.590 61.774 62.300 0.106 0.000 0.893 164 V CB 1.333 33.271 31.823 0.191 0.000 0.982 164 V HN 0.893 nan 8.190 nan 0.000 0.452 165 V N 9.107 129.070 119.914 0.083 0.000 2.572 165 V HA 0.316 4.459 4.120 0.039 0.000 0.291 165 V C 1.327 177.466 176.094 0.075 0.000 1.039 165 V CA -0.213 62.132 62.300 0.075 0.000 1.055 165 V CB 0.938 32.842 31.823 0.135 0.000 0.969 165 V HN 0.956 nan 8.190 nan 0.000 0.482 166 R N 2.965 123.428 120.500 -0.062 0.000 2.156 166 R HA 0.050 4.414 4.340 0.039 0.000 0.207 166 R C 1.736 178.043 176.300 0.012 0.000 1.040 166 R CA 0.402 56.397 56.100 -0.176 0.000 1.013 166 R CB -0.069 29.989 30.300 -0.402 0.000 0.931 166 R HN 0.696 nan 8.270 nan 0.000 0.465 167 E N -0.166 119.986 120.200 -0.079 0.000 2.204 167 E HA -0.063 4.310 4.350 0.039 0.000 0.195 167 E C -0.268 176.042 176.600 -0.484 0.000 0.990 167 E CA 1.032 57.235 56.400 -0.329 0.000 0.821 167 E CB -0.003 29.378 29.700 -0.531 0.000 0.750 167 E HN 0.268 nan 8.360 nan 0.000 0.477 168 Y N -1.264 119.112 120.300 0.127 0.000 2.485 168 Y HA 0.483 5.080 4.550 0.078 0.000 0.345 168 Y C -0.070 175.975 175.900 0.242 0.000 0.998 168 Y CA -1.408 56.783 58.100 0.152 0.000 1.059 168 Y CB 1.594 40.122 38.460 0.113 0.000 1.234 168 Y HN -0.035 nan 8.280 nan 0.000 0.461 169 C N -0.732 118.803 119.300 0.392 0.000 3.241 169 C HA 0.947 5.431 4.460 0.039 0.000 0.312 169 C C 0.606 175.825 174.990 0.382 0.000 1.350 169 C CA -0.877 58.304 59.018 0.272 0.000 1.415 169 C CB 0.997 28.777 27.740 0.065 0.000 1.770 169 C HN 1.127 nan 8.230 nan 0.000 0.466 170 G N 0.086 109.049 108.800 0.272 0.000 2.683 170 G HA2 0.561 4.544 3.960 0.039 0.000 0.260 170 G HA3 0.561 4.544 3.960 0.039 0.000 0.260 170 G C -0.646 174.450 174.900 0.328 0.000 1.238 170 G CA 0.355 45.658 45.100 0.339 0.000 0.934 170 G HN 1.637 nan 8.290 nan 0.000 0.534 171 H N -3.858 115.348 119.070 0.227 0.000 3.094 171 H HA 0.526 5.103 4.556 0.035 0.000 0.335 171 H C 0.146 175.608 175.328 0.224 0.000 1.254 171 H CA -0.718 55.444 56.048 0.189 0.000 1.240 171 H CB 0.361 30.274 29.762 0.252 0.000 1.936 171 H HN 0.832 nan 8.280 nan 0.000 0.536 172 G N 1.027 109.965 108.800 0.230 0.000 2.562 172 G HA2 0.356 4.339 3.960 0.039 0.000 0.233 172 G HA3 0.356 4.339 3.960 0.039 0.000 0.233 172 G C -0.525 174.518 174.900 0.239 0.000 1.266 172 G CA 0.089 45.323 45.100 0.223 0.000 0.852 172 G HN 0.874 nan 8.290 nan 0.000 0.581 173 I N 0.758 121.437 120.570 0.181 0.000 2.841 173 I HA 0.683 4.876 4.170 0.039 0.000 0.298 173 I C 0.376 176.592 176.117 0.165 0.000 1.304 173 I CA 0.102 61.497 61.300 0.158 0.000 1.019 173 I CB 1.895 39.966 38.000 0.119 0.000 1.282 173 I HN 0.932 nan 8.210 nan 0.000 0.432 174 G N 5.124 114.016 108.800 0.153 0.000 2.667 174 G HA2 0.112 4.095 3.960 0.039 0.000 0.081 174 G HA3 0.112 4.095 3.960 0.039 0.000 0.081 174 G C 0.243 175.186 174.900 0.071 0.000 1.105 174 G CA -0.381 44.876 45.100 0.263 0.000 1.326 174 G HN 0.503 nan 8.290 nan 0.000 0.603 175 R N 0.595 120.953 120.500 -0.236 0.000 2.148 175 R HA 0.122 4.486 4.340 0.039 0.000 0.227 175 R C 1.342 177.605 176.300 -0.062 0.000 1.103 175 R CA 0.881 56.778 56.100 -0.338 0.000 0.983 175 R CB -0.194 29.868 30.300 -0.397 0.000 0.874 175 R HN 0.382 nan 8.270 nan 0.000 0.451 176 G N -0.445 108.295 108.800 -0.100 0.000 2.356 176 G HA2 0.159 4.142 3.960 0.039 0.000 0.322 176 G HA3 0.159 4.142 3.960 0.039 0.000 0.322 176 G C 0.056 174.698 174.900 -0.430 0.000 1.125 176 G CA -0.655 44.353 45.100 -0.154 0.000 0.885 176 G HN -0.042 nan 8.290 nan 0.000 0.467 177 F N 1.779 121.191 119.950 -0.896 0.000 2.063 177 F HA -0.094 4.462 4.527 0.049 0.000 0.298 177 F C 0.881 176.271 175.800 -0.683 0.000 1.109 177 F CA 1.065 58.484 58.000 -0.967 0.000 1.212 177 F CB -0.395 38.171 39.000 -0.723 0.000 0.973 177 F HN 0.458 nan 8.300 nan 0.000 0.480 178 H N -0.199 118.836 119.070 -0.060 0.000 2.646 178 H HA 0.482 5.064 4.556 0.043 0.000 0.328 178 H C -0.544 174.817 175.328 0.055 0.000 0.998 178 H CA -0.701 55.309 56.048 -0.063 0.000 1.225 178 H CB 1.050 30.645 29.762 -0.279 0.000 1.457 178 H HN 0.149 nan 8.280 nan 0.000 0.505 179 E N 1.555 121.886 120.200 0.220 0.000 2.378 179 E HA 0.254 4.627 4.350 0.039 0.000 0.265 179 E C -0.468 176.223 176.600 0.151 0.000 0.932 179 E CA -1.138 55.354 56.400 0.153 0.000 0.795 179 E CB 2.025 31.801 29.700 0.126 0.000 1.296 179 E HN 0.543 nan 8.360 nan 0.000 0.438 180 E N 2.108 122.367 120.200 0.099 0.000 2.415 180 E HA 0.093 4.467 4.350 0.039 0.000 0.262 180 E C -2.052 174.585 176.600 0.062 0.000 1.038 180 E CA -1.191 55.248 56.400 0.065 0.000 0.921 180 E CB 0.122 29.845 29.700 0.038 0.000 0.950 180 E HN 0.201 nan 8.360 nan 0.000 0.438 181 P HA 0.108 nan 4.420 nan 0.000 0.283 181 P C -0.944 176.349 177.300 -0.012 0.000 1.278 181 P CA -0.650 62.428 63.100 -0.036 0.000 0.834 181 P CB 0.783 32.407 31.700 -0.128 0.000 1.150 182 Q N -0.251 119.534 119.800 -0.026 0.000 2.332 182 Q HA 0.292 4.655 4.340 0.039 0.000 0.263 182 Q C -0.589 175.346 176.000 -0.109 0.000 0.979 182 Q CA -0.271 55.521 55.803 -0.018 0.000 0.885 182 Q CB 0.728 29.448 28.738 -0.031 0.000 1.218 182 Q HN 0.181 nan 8.270 nan 0.000 0.405 183 V N 4.972 124.825 119.914 -0.102 0.000 2.257 183 V HA 0.147 4.290 4.120 0.039 0.000 0.269 183 V C -0.388 175.474 176.094 -0.387 0.000 1.040 183 V CA -0.606 61.565 62.300 -0.216 0.000 0.813 183 V CB 0.345 32.090 31.823 -0.130 0.000 1.065 183 V HN 0.579 nan 8.190 nan 0.000 0.457 184 L N 3.544 124.528 121.223 -0.399 0.000 2.439 184 L HA 0.308 4.672 4.340 0.039 0.000 0.269 184 L C 0.926 177.489 176.870 -0.512 0.000 1.179 184 L CA 0.549 55.070 54.840 -0.532 0.000 0.828 184 L CB -0.044 41.574 42.059 -0.735 0.000 1.106 184 L HN 0.581 nan 8.230 nan 0.000 0.467 185 H N 1.948 121.046 119.070 0.048 0.000 2.488 185 H HA 0.318 4.901 4.556 0.045 0.000 0.294 185 H C -1.145 174.338 175.328 0.258 0.000 1.088 185 H CA -0.223 55.922 56.048 0.162 0.000 1.086 185 H CB -0.226 29.668 29.762 0.219 0.000 1.569 185 H HN 0.522 nan 8.280 nan 0.000 0.548 186 Y N -3.519 116.844 120.300 0.105 0.000 2.638 186 Y HA 0.371 4.891 4.550 -0.049 0.000 0.335 186 Y C -1.171 174.755 175.900 0.044 0.000 1.155 186 Y CA -1.931 56.220 58.100 0.085 0.000 1.046 186 Y CB 0.857 39.367 38.460 0.082 0.000 1.303 186 Y HN -0.196 nan 8.280 nan 0.000 0.460 187 D N 1.521 122.011 120.400 0.149 0.000 2.348 187 D HA 0.327 4.991 4.640 0.039 0.000 0.253 187 D C -0.958 175.374 176.300 0.053 0.000 1.161 187 D CA 0.737 54.766 54.000 0.048 0.000 0.876 187 D CB 1.327 42.175 40.800 0.080 0.000 1.160 187 D HN 0.634 nan 8.370 nan 0.000 0.459 188 S N 3.040 118.700 115.700 -0.066 0.000 2.547 188 S HA 0.323 4.816 4.470 0.039 0.000 0.281 188 S C 0.987 175.568 174.600 -0.031 0.000 1.118 188 S CA -0.724 57.457 58.200 -0.032 0.000 0.947 188 S CB 1.185 64.310 63.200 -0.124 0.000 1.053 188 S HN 0.466 nan 8.310 nan 0.000 0.482 189 R N 1.616 122.116 120.500 -0.000 0.000 2.152 189 R HA -0.089 4.275 4.340 0.039 0.000 0.232 189 R C 1.776 178.063 176.300 -0.021 0.000 1.117 189 R CA 1.830 57.926 56.100 -0.007 0.000 0.981 189 R CB -0.090 30.213 30.300 0.005 0.000 0.870 189 R HN 0.843 nan 8.270 nan 0.000 0.451 190 E N -0.064 120.119 120.200 -0.028 0.000 2.478 190 E HA 0.003 4.376 4.350 0.039 0.000 0.194 190 E C -0.310 176.255 176.600 -0.057 0.000 1.045 190 E CA 0.335 56.713 56.400 -0.036 0.000 0.868 190 E CB 0.298 29.982 29.700 -0.027 0.000 0.885 190 E HN -0.098 nan 8.360 nan 0.000 0.505 191 T N 1.989 116.495 114.554 -0.080 0.000 2.779 191 T HA 0.166 4.539 4.350 0.039 0.000 0.296 191 T C -0.396 174.259 174.700 -0.076 0.000 0.938 191 T CA -0.292 61.748 62.100 -0.099 0.000 1.119 191 T CB 0.470 69.252 68.868 -0.143 0.000 0.891 191 T HN 0.096 nan 8.240 nan 0.000 0.526 192 N N 3.280 121.937 118.700 -0.072 0.000 2.824 192 N HA 0.218 4.982 4.740 0.039 0.000 0.224 192 N C -1.769 173.704 175.510 -0.061 0.000 1.418 192 N CA -0.279 52.737 53.050 -0.058 0.000 0.743 192 N CB 0.671 39.133 38.487 -0.041 0.000 1.395 192 N HN 0.297 nan 8.380 nan 0.000 0.548 193 V N 1.927 121.794 119.914 -0.078 0.000 2.447 193 V HA 0.437 4.581 4.120 0.039 0.000 0.292 193 V C 0.014 176.062 176.094 -0.076 0.000 1.021 193 V CA -0.839 61.411 62.300 -0.084 0.000 0.850 193 V CB 1.779 33.527 31.823 -0.125 0.000 1.005 193 V HN 0.175 nan 8.190 nan 0.000 0.426 194 V N 6.123 126.007 119.914 -0.051 0.000 2.461 194 V HA 0.284 4.428 4.120 0.039 0.000 0.275 194 V C 0.189 176.267 176.094 -0.028 0.000 1.047 194 V CA -0.460 61.818 62.300 -0.036 0.000 0.955 194 V CB 1.301 33.111 31.823 -0.022 0.000 0.988 194 V HN 0.548 nan 8.190 nan 0.000 0.471 195 L N 6.974 128.187 121.223 -0.018 0.000 2.416 195 L HA 0.375 4.739 4.340 0.039 0.000 0.272 195 L C 0.378 177.268 176.870 0.034 0.000 1.161 195 L CA 0.583 55.435 54.840 0.020 0.000 0.845 195 L CB 0.345 42.440 42.059 0.059 0.000 1.119 195 L HN 0.558 nan 8.230 nan 0.000 0.464 196 K N 3.616 124.049 120.400 0.055 0.000 2.435 196 K HA 0.554 4.898 4.320 0.039 0.000 0.251 196 K C -2.571 174.064 176.600 0.059 0.000 0.954 196 K CA -2.133 54.181 56.287 0.045 0.000 0.820 196 K CB 1.459 33.980 32.500 0.035 0.000 1.292 196 K HN 0.149 nan 8.250 nan 0.000 0.436 197 P HA 0.064 nan 4.420 nan 0.000 0.268 197 P C 0.695 178.019 177.300 0.040 0.000 1.205 197 P CA 0.812 63.934 63.100 0.037 0.000 0.771 197 P CB 0.417 32.131 31.700 0.023 0.000 0.858 198 G N 1.610 110.432 108.800 0.037 0.000 2.213 198 G HA2 -0.264 3.719 3.960 0.039 0.000 0.236 198 G HA3 -0.264 3.719 3.960 0.039 0.000 0.236 198 G C 0.219 175.157 174.900 0.064 0.000 0.991 198 G CA -0.301 44.822 45.100 0.037 0.000 0.629 198 G HN 0.463 nan 8.290 nan 0.000 0.517 199 M N 2.497 122.156 119.600 0.098 0.000 2.238 199 M HA 0.396 4.900 4.480 0.039 0.000 0.350 199 M C 0.782 177.181 176.300 0.165 0.000 1.321 199 M CA 1.104 56.502 55.300 0.165 0.000 1.097 199 M CB 0.659 33.397 32.600 0.230 0.000 1.713 199 M HN 0.435 nan 8.290 nan 0.000 0.455 200 T N 1.719 116.377 114.554 0.174 0.000 2.807 200 T HA 0.805 5.179 4.350 0.039 0.000 0.279 200 T C -0.751 174.069 174.700 0.201 0.000 0.993 200 T CA -0.763 61.388 62.100 0.085 0.000 0.970 200 T CB 0.954 69.859 68.868 0.062 0.000 0.950 200 T HN 0.588 nan 8.240 nan 0.000 0.441 201 F N -0.982 118.968 119.950 -0.001 0.000 2.779 201 F HA 0.811 5.365 4.527 0.045 0.000 0.316 201 F C -0.533 175.221 175.800 -0.077 0.000 1.164 201 F CA -1.168 56.802 58.000 -0.049 0.000 0.924 201 F CB 0.957 39.942 39.000 -0.025 0.000 1.348 201 F HN 0.724 nan 8.300 nan 0.000 0.467 202 T N -0.284 114.301 114.554 0.051 0.000 2.925 202 T HA 0.818 5.192 4.350 0.039 0.000 0.285 202 T C -0.806 174.052 174.700 0.263 0.000 1.021 202 T CA -0.629 61.477 62.100 0.011 0.000 1.042 202 T CB 1.597 70.365 68.868 -0.167 0.000 1.037 202 T HN 0.717 nan 8.240 nan 0.000 0.481 203 I N 2.177 122.900 120.570 0.254 0.000 2.436 203 I HA 0.381 4.575 4.170 0.039 0.000 0.289 203 I C -0.243 176.047 176.117 0.289 0.000 1.010 203 I CA -0.743 60.785 61.300 0.379 0.000 1.098 203 I CB 1.884 40.086 38.000 0.337 0.000 1.266 203 I HN 0.929 nan 8.210 nan 0.000 0.434 204 E N 6.415 126.811 120.200 0.328 0.000 3.544 204 E HA 0.282 4.655 4.350 0.039 0.000 0.264 204 E C -2.864 173.503 176.600 -0.388 0.000 1.225 204 E CA -1.670 54.755 56.400 0.042 0.000 1.045 204 E CB 0.666 30.475 29.700 0.182 0.000 1.338 204 E HN 0.202 nan 8.360 nan 0.000 0.395 205 P HA -0.006 nan 4.420 nan 0.000 0.267 205 P C -0.367 176.823 177.300 -0.185 0.000 1.209 205 P CA 0.272 62.994 63.100 -0.630 0.000 0.763 205 P CB 0.716 32.260 31.700 -0.259 0.000 0.816 206 M N 3.269 122.822 119.600 -0.078 0.000 2.113 206 M HA 0.303 4.807 4.480 0.039 0.000 0.352 206 M C -0.395 175.913 176.300 0.013 0.000 1.170 206 M CA -0.616 54.675 55.300 -0.014 0.000 1.053 206 M CB 1.403 34.017 32.600 0.023 0.000 1.601 206 M HN 0.053 nan 8.290 nan 0.000 0.459 207 V N 3.983 123.887 119.914 -0.016 0.000 2.444 207 V HA 0.388 4.532 4.120 0.039 0.000 0.294 207 V C -0.468 175.560 176.094 -0.110 0.000 1.022 207 V CA -1.036 61.252 62.300 -0.020 0.000 0.850 207 V CB 1.691 33.521 31.823 0.011 0.000 0.992 207 V HN 0.736 nan 8.190 nan 0.000 0.426 208 N N 2.924 121.573 118.700 -0.085 0.000 2.438 208 N HA 0.481 5.245 4.740 0.039 0.000 0.282 208 N C 1.011 176.390 175.510 -0.218 0.000 1.037 208 N CA 0.017 52.993 53.050 -0.124 0.000 0.942 208 N CB 2.053 40.516 38.487 -0.041 0.000 1.136 208 N HN 0.728 nan 8.380 nan 0.000 0.481 209 A N 1.984 124.599 122.820 -0.342 0.000 1.940 209 A HA 0.011 4.355 4.320 0.039 0.000 0.219 209 A C 1.356 178.984 177.584 0.075 0.000 1.176 209 A CA 1.902 53.729 52.037 -0.350 0.000 0.631 209 A CB -0.667 18.181 19.000 -0.253 0.000 0.814 209 A HN 0.650 nan 8.150 nan 0.000 0.446 210 G N -0.753 108.062 108.800 0.025 0.000 3.365 210 G HA2 0.407 4.391 3.960 0.039 0.000 0.185 210 G HA3 0.407 4.391 3.960 0.039 0.000 0.185 210 G C -0.054 174.877 174.900 0.051 0.000 1.565 210 G CA -0.516 44.618 45.100 0.058 0.000 0.984 210 G HN 0.358 nan 8.290 nan 0.000 0.604 211 K N 0.600 121.017 120.400 0.028 0.000 2.154 211 K HA 0.182 4.526 4.320 0.039 0.000 0.264 211 K C 1.292 177.899 176.600 0.010 0.000 1.008 211 K CA -0.174 56.125 56.287 0.020 0.000 0.937 211 K CB 1.600 34.106 32.500 0.011 0.000 1.002 211 K HN 0.541 nan 8.250 nan 0.000 0.469 212 K N 0.364 120.766 120.400 0.003 0.000 2.288 212 K HA -0.038 4.306 4.320 0.039 0.000 0.201 212 K C -0.259 176.335 176.600 -0.010 0.000 1.048 212 K CA 0.866 57.149 56.287 -0.007 0.000 0.956 212 K CB 0.124 32.605 32.500 -0.031 0.000 0.746 212 K HN 0.351 nan 8.250 nan 0.000 0.461 213 E N 1.901 122.095 120.200 -0.010 0.000 2.384 213 E HA 0.165 4.539 4.350 0.039 0.000 0.266 213 E C -0.004 176.599 176.600 0.005 0.000 1.012 213 E CA -0.028 56.366 56.400 -0.009 0.000 0.901 213 E CB 0.663 30.357 29.700 -0.010 0.000 0.967 213 E HN 0.442 nan 8.360 nan 0.000 0.435 214 I N -1.079 119.499 120.570 0.013 0.000 3.002 214 I HA 0.674 4.867 4.170 0.039 0.000 0.310 214 I C -0.527 175.608 176.117 0.030 0.000 1.087 214 I CA -1.275 60.044 61.300 0.032 0.000 1.017 214 I CB 2.247 40.289 38.000 0.070 0.000 1.226 214 I HN 0.221 nan 8.210 nan 0.000 0.443 215 R N 1.580 122.103 120.500 0.038 0.000 2.574 215 R HA 0.511 4.874 4.340 0.039 0.000 0.288 215 R C -1.368 174.962 176.300 0.050 0.000 1.004 215 R CA -0.432 55.688 56.100 0.033 0.000 0.895 215 R CB 2.411 32.724 30.300 0.022 0.000 1.191 215 R HN 0.886 nan 8.270 nan 0.000 0.444 216 T N 4.938 119.521 114.554 0.047 0.000 2.845 216 T HA 0.316 4.690 4.350 0.039 0.000 0.288 216 T C 0.550 175.276 174.700 0.043 0.000 0.980 216 T CA -0.570 61.565 62.100 0.059 0.000 1.071 216 T CB 0.856 69.752 68.868 0.047 0.000 0.941 216 T HN 0.305 nan 8.240 nan 0.000 0.487 217 M N 2.086 121.723 119.600 0.061 0.000 2.114 217 M HA 0.314 4.817 4.480 0.039 0.000 0.293 217 M C 1.442 177.764 176.300 0.037 0.000 1.201 217 M CA -0.496 54.835 55.300 0.052 0.000 1.107 217 M CB 0.086 32.729 32.600 0.071 0.000 1.405 217 M HN 0.453 nan 8.290 nan 0.000 0.486 218 K N 0.865 121.285 120.400 0.032 0.000 2.504 218 K HA -0.124 4.219 4.320 0.039 0.000 0.195 218 K C 0.867 177.483 176.600 0.027 0.000 1.036 218 K CA 0.777 57.075 56.287 0.018 0.000 0.984 218 K CB -0.182 32.328 32.500 0.017 0.000 0.788 218 K HN 0.604 nan 8.250 nan 0.000 0.488 219 D N -1.698 118.739 120.400 0.061 0.000 2.363 219 D HA 0.024 4.688 4.640 0.039 0.000 0.220 219 D C 1.185 177.530 176.300 0.075 0.000 0.994 219 D CA 0.794 54.856 54.000 0.103 0.000 0.890 219 D CB -0.105 40.793 40.800 0.163 0.000 0.906 219 D HN 0.157 nan 8.370 nan 0.000 0.530 220 G N -0.678 108.106 108.800 -0.026 0.000 2.205 220 G HA2 -0.332 3.651 3.960 0.039 0.000 0.261 220 G HA3 -0.332 3.651 3.960 0.039 0.000 0.261 220 G C 0.680 175.369 174.900 -0.351 0.000 0.980 220 G CA 0.437 45.398 45.100 -0.232 0.000 0.632 220 G HN 0.428 nan 8.290 nan 0.000 0.533 221 W N -0.160 121.209 121.300 0.114 0.000 3.772 221 W HA 0.329 5.013 4.660 0.040 0.000 0.224 221 W C 1.179 177.818 176.519 0.199 0.000 1.009 221 W CA 0.573 58.029 57.345 0.185 0.000 1.889 221 W CB -0.024 29.564 29.460 0.213 0.000 0.909 221 W HN 0.121 nan 8.180 nan 0.000 0.794 222 T N 3.025 117.805 114.554 0.378 0.000 2.793 222 T HA 0.236 4.609 4.350 0.039 0.000 0.289 222 T C -0.104 174.697 174.700 0.168 0.000 0.956 222 T CA 0.259 62.506 62.100 0.244 0.000 1.177 222 T CB 0.452 69.421 68.868 0.170 0.000 0.897 222 T HN -0.340 nan 8.240 nan 0.000 0.533 223 V N 5.563 125.556 119.914 0.131 0.000 2.398 223 V HA 0.423 4.566 4.120 0.039 0.000 0.286 223 V C 0.300 176.419 176.094 0.041 0.000 1.026 223 V CA -0.670 61.679 62.300 0.082 0.000 0.868 223 V CB 1.373 33.228 31.823 0.053 0.000 0.982 223 V HN 0.740 nan 8.190 nan 0.000 0.443 224 K N 1.787 122.212 120.400 0.042 0.000 2.340 224 K HA 0.592 4.936 4.320 0.039 0.000 0.244 224 K C -0.034 176.578 176.600 0.019 0.000 0.973 224 K CA -0.760 55.541 56.287 0.023 0.000 0.828 224 K CB 2.111 34.625 32.500 0.025 0.000 1.226 224 K HN 0.781 nan 8.250 nan 0.000 0.437 225 T N -1.039 113.518 114.554 0.006 0.000 2.916 225 T HA 0.055 4.428 4.350 0.039 0.000 0.303 225 T C 1.026 175.730 174.700 0.007 0.000 1.025 225 T CA -0.232 61.871 62.100 0.004 0.000 1.142 225 T CB 1.002 69.864 68.868 -0.009 0.000 0.947 225 T HN 0.587 nan 8.240 nan 0.000 0.544 226 K N 1.006 121.411 120.400 0.008 0.000 2.148 226 K HA -0.124 4.220 4.320 0.039 0.000 0.204 226 K C 1.302 177.905 176.600 0.005 0.000 1.050 226 K CA 1.531 57.822 56.287 0.007 0.000 0.942 226 K CB -0.051 32.452 32.500 0.005 0.000 0.724 226 K HN 0.862 nan 8.250 nan 0.000 0.446 227 D N -0.508 119.894 120.400 0.004 0.000 2.342 227 D HA -0.027 4.636 4.640 0.039 0.000 0.221 227 D C -0.041 176.261 176.300 0.003 0.000 1.101 227 D CA -0.050 53.953 54.000 0.004 0.000 0.837 227 D CB 0.257 41.061 40.800 0.006 0.000 0.938 227 D HN 0.013 nan 8.370 nan 0.000 0.508 228 R N -0.398 120.103 120.500 0.001 0.000 3.994 228 R HA -0.162 4.202 4.340 0.039 0.000 0.403 228 R C 0.268 176.564 176.300 -0.006 0.000 1.126 228 R CA 0.999 57.099 56.100 -0.000 0.000 1.143 228 R CB -3.197 27.104 30.300 0.003 0.000 1.695 228 R HN 0.562 nan 8.270 nan 0.000 0.555 229 S N 0.429 116.122 115.700 -0.010 0.000 2.600 229 S HA 0.446 4.940 4.470 0.039 0.000 0.265 229 S C 1.017 175.591 174.600 -0.043 0.000 1.325 229 S CA -0.818 57.369 58.200 -0.022 0.000 1.002 229 S CB 1.259 64.447 63.200 -0.019 0.000 0.921 229 S HN 0.266 nan 8.310 nan 0.000 0.554 230 L N 1.657 122.841 121.223 -0.065 0.000 2.467 230 L HA 0.368 4.731 4.340 0.039 0.000 0.270 230 L C 0.692 177.488 176.870 -0.124 0.000 1.205 230 L CA -0.119 54.669 54.840 -0.087 0.000 0.828 230 L CB 0.961 42.961 42.059 -0.098 0.000 1.101 230 L HN 0.802 nan 8.230 nan 0.000 0.479 231 S N 1.149 116.784 115.700 -0.108 0.000 2.547 231 S HA 0.818 5.312 4.470 0.039 0.000 0.281 231 S C -0.928 173.604 174.600 -0.115 0.000 1.118 231 S CA -0.442 57.688 58.200 -0.116 0.000 0.947 231 S CB 1.640 64.793 63.200 -0.078 0.000 1.053 231 S HN 0.711 nan 8.310 nan 0.000 0.482 232 A N 3.224 125.970 122.820 -0.124 0.000 2.413 232 A HA 0.875 5.219 4.320 0.039 0.000 0.307 232 A C -0.950 176.574 177.584 -0.099 0.000 1.087 232 A CA -0.640 51.327 52.037 -0.117 0.000 0.750 232 A CB 1.874 20.819 19.000 -0.091 0.000 1.296 232 A HN 0.763 nan 8.150 nan 0.000 0.423 233 Q N 0.377 120.079 119.800 -0.163 0.000 2.340 233 Q HA 0.627 4.990 4.340 0.039 0.000 0.276 233 Q C -2.316 173.519 176.000 -0.275 0.000 1.048 233 Q CA -0.430 55.294 55.803 -0.133 0.000 0.832 233 Q CB 1.891 30.558 28.738 -0.119 0.000 1.373 233 Q HN 0.728 nan 8.270 nan 0.000 0.409 234 Y N 0.604 120.837 120.300 -0.111 0.000 2.499 234 Y HA 0.486 5.058 4.550 0.037 0.000 0.347 234 Y C -0.644 175.182 175.900 -0.122 0.000 0.987 234 Y CA -0.681 57.334 58.100 -0.142 0.000 1.044 234 Y CB 2.488 40.848 38.460 -0.167 0.000 1.245 234 Y HN 0.635 nan 8.280 nan 0.000 0.461 235 E N 1.690 121.885 120.200 -0.008 0.000 2.308 235 E HA 0.408 4.782 4.350 0.039 0.000 0.275 235 E C -1.919 174.603 176.600 -0.129 0.000 0.890 235 E CA -0.706 55.691 56.400 -0.005 0.000 0.754 235 E CB 1.221 30.951 29.700 0.050 0.000 1.207 235 E HN 0.653 nan 8.360 nan 0.000 0.426 236 H N 1.539 120.668 119.070 0.099 0.000 2.717 236 H HA 0.349 4.928 4.556 0.039 0.000 0.366 236 H C -0.895 174.432 175.328 -0.002 0.000 1.132 236 H CA -0.544 55.534 56.048 0.051 0.000 1.180 236 H CB 2.281 32.067 29.762 0.040 0.000 1.678 236 H HN 0.415 nan 8.280 nan 0.000 0.537 237 T N 4.600 119.234 114.554 0.134 0.000 2.806 237 T HA 0.509 4.883 4.350 0.039 0.000 0.290 237 T C 0.766 175.414 174.700 -0.086 0.000 0.966 237 T CA -0.525 61.574 62.100 -0.002 0.000 1.060 237 T CB 0.117 68.997 68.868 0.020 0.000 0.927 237 T HN 0.468 nan 8.240 nan 0.000 0.485 238 I N -0.104 120.329 120.570 -0.227 0.000 2.934 238 I HA 0.869 5.063 4.170 0.039 0.000 0.306 238 I C -0.942 174.990 176.117 -0.308 0.000 1.110 238 I CA -1.438 59.690 61.300 -0.288 0.000 1.019 238 I CB 2.081 39.861 38.000 -0.366 0.000 1.227 238 I HN 0.354 nan 8.210 nan 0.000 0.434 239 V N 4.925 124.713 119.914 -0.210 0.000 2.495 239 V HA 0.484 4.627 4.120 0.039 0.000 0.298 239 V C -0.218 175.807 176.094 -0.116 0.000 1.031 239 V CA -0.560 61.656 62.300 -0.140 0.000 0.871 239 V CB 1.955 33.729 31.823 -0.081 0.000 0.988 239 V HN 0.609 nan 8.190 nan 0.000 0.432 240 V N 7.013 126.894 119.914 -0.055 0.000 2.479 240 V HA 0.304 4.447 4.120 0.039 0.000 0.281 240 V C 0.923 177.021 176.094 0.007 0.000 1.031 240 V CA 0.524 62.829 62.300 0.008 0.000 1.038 240 V CB 0.824 32.707 31.823 0.099 0.000 0.981 240 V HN 1.087 nan 8.190 nan 0.000 0.478 241 T N 0.486 115.043 114.554 0.004 0.000 2.884 241 T HA 0.265 4.638 4.350 0.039 0.000 0.277 241 T C 0.798 175.509 174.700 0.018 0.000 0.976 241 T CA -0.674 61.428 62.100 0.004 0.000 0.956 241 T CB 1.117 69.981 68.868 -0.007 0.000 1.113 241 T HN 0.521 nan 8.240 nan 0.000 0.554 242 D N 0.906 121.314 120.400 0.013 0.000 2.218 242 D HA -0.076 4.588 4.640 0.039 0.000 0.204 242 D C 1.179 177.495 176.300 0.027 0.000 0.976 242 D CA 1.562 55.572 54.000 0.017 0.000 0.853 242 D CB -0.187 40.618 40.800 0.010 0.000 0.939 242 D HN 0.807 nan 8.370 nan 0.000 0.481 243 N N -1.390 117.333 118.700 0.039 0.000 2.184 243 N HA 0.290 5.054 4.740 0.039 0.000 0.234 243 N C 0.618 176.221 175.510 0.155 0.000 1.282 243 N CA 0.173 53.265 53.050 0.071 0.000 0.877 243 N CB 1.386 39.905 38.487 0.053 0.000 1.184 243 N HN 0.100 nan 8.380 nan 0.000 0.510 244 G N -0.438 108.440 108.800 0.129 0.000 2.600 244 G HA2 0.328 4.311 3.960 0.039 0.000 0.072 244 G HA3 0.328 4.311 3.960 0.039 0.000 0.072 244 G C -1.662 173.287 174.900 0.082 0.000 1.051 244 G CA -0.066 45.156 45.100 0.202 0.000 1.230 244 G HN 0.868 nan 8.290 nan 0.000 0.547 245 C N -0.850 118.471 119.300 0.036 0.000 3.285 245 C HA 0.860 5.343 4.460 0.039 0.000 0.325 245 C C -1.031 173.916 174.990 -0.072 0.000 1.304 245 C CA -0.609 58.391 59.018 -0.031 0.000 1.319 245 C CB 1.279 28.987 27.740 -0.054 0.000 1.640 245 C HN 1.054 nan 8.230 nan 0.000 0.477 246 E N 1.217 121.359 120.200 -0.097 0.000 2.176 246 E HA 0.644 5.018 4.350 0.039 0.000 0.267 246 E C -1.089 175.423 176.600 -0.148 0.000 0.893 246 E CA -0.636 55.695 56.400 -0.114 0.000 0.761 246 E CB 1.229 30.873 29.700 -0.093 0.000 1.133 246 E HN 0.694 nan 8.360 nan 0.000 0.409 247 I N 6.295 126.757 120.570 -0.179 0.000 2.337 247 I HA 0.047 4.241 4.170 0.039 0.000 0.291 247 I C 1.075 177.081 176.117 -0.185 0.000 1.046 247 I CA -0.079 61.080 61.300 -0.235 0.000 1.324 247 I CB 0.754 38.526 38.000 -0.379 0.000 1.409 247 I HN 0.628 nan 8.210 nan 0.000 0.494 248 L N 4.432 125.575 121.223 -0.134 0.000 2.375 248 L HA -0.008 4.355 4.340 0.039 0.000 0.215 248 L C 1.652 178.501 176.870 -0.035 0.000 1.108 248 L CA 0.721 55.516 54.840 -0.076 0.000 0.830 248 L CB -0.372 41.655 42.059 -0.054 0.000 0.959 248 L HN 0.743 nan 8.230 nan 0.000 0.457 249 T N -2.570 111.976 114.554 -0.013 0.000 3.248 249 T HA 0.267 4.641 4.350 0.039 0.000 0.271 249 T C 0.122 174.890 174.700 0.112 0.000 1.005 249 T CA -0.365 61.797 62.100 0.104 0.000 0.902 249 T CB -0.161 68.854 68.868 0.245 0.000 1.102 249 T HN -0.074 nan 8.240 nan 0.000 0.548 250 L N 2.577 123.749 121.223 -0.086 0.000 2.485 250 L HA 0.355 4.718 4.340 0.039 0.000 0.275 250 L C 0.391 177.289 176.870 0.048 0.000 1.207 250 L CA 0.307 55.093 54.840 -0.091 0.000 0.855 250 L CB 0.404 42.364 42.059 -0.165 0.000 1.114 250 L HN 0.248 nan 8.230 nan 0.000 0.485 251 R N 2.289 122.850 120.500 0.103 0.000 2.875 251 R HA 0.326 4.690 4.340 0.039 0.000 0.251 251 R C 1.026 177.360 176.300 0.058 0.000 1.123 251 R CA -0.937 55.216 56.100 0.089 0.000 1.064 251 R CB 1.136 31.504 30.300 0.115 0.000 1.205 251 R HN 0.333 nan 8.270 nan 0.000 0.503 252 K N 0.847 121.277 120.400 0.050 0.000 2.209 252 K HA -0.100 4.244 4.320 0.039 0.000 0.204 252 K C 1.139 177.765 176.600 0.042 0.000 1.048 252 K CA 1.884 58.193 56.287 0.037 0.000 0.940 252 K CB -0.518 32.002 32.500 0.034 0.000 0.729 252 K HN 0.745 nan 8.250 nan 0.000 0.451 253 D N -0.510 119.924 120.400 0.057 0.000 2.349 253 D HA -0.048 4.616 4.640 0.039 0.000 0.215 253 D C -0.090 176.259 176.300 0.081 0.000 1.016 253 D CA 0.022 54.057 54.000 0.058 0.000 0.870 253 D CB -0.191 40.639 40.800 0.051 0.000 0.917 253 D HN 0.188 nan 8.370 nan 0.000 0.524 254 D N 1.421 121.885 120.400 0.106 0.000 2.443 254 D HA 0.011 4.674 4.640 0.039 0.000 0.239 254 D C 0.967 177.327 176.300 0.100 0.000 1.136 254 D CA 0.699 54.795 54.000 0.161 0.000 0.879 254 D CB 1.529 42.412 40.800 0.137 0.000 1.195 254 D HN 0.194 nan 8.370 nan 0.000 0.443 255 T N -0.297 114.354 114.554 0.163 0.000 3.215 255 T HA 0.333 4.706 4.350 0.039 0.000 0.271 255 T C 0.552 175.228 174.700 -0.039 0.000 1.012 255 T CA -0.438 61.715 62.100 0.089 0.000 0.899 255 T CB 0.004 68.959 68.868 0.144 0.000 1.089 255 T HN 0.278 nan 8.240 nan 0.000 0.552 256 I N 2.044 122.472 120.570 -0.237 0.000 2.530 256 I HA 0.549 4.743 4.170 0.039 0.000 0.297 256 I C -2.601 173.356 176.117 -0.266 0.000 1.011 256 I CA -2.961 58.094 61.300 -0.409 0.000 1.107 256 I CB 2.343 39.769 38.000 -0.957 0.000 1.285 256 I HN -0.070 nan 8.210 nan 0.000 0.436 257 P HA 0.209 nan 4.420 nan 0.000 0.275 257 P C -0.066 177.123 177.300 -0.185 0.000 1.228 257 P CA -0.297 62.704 63.100 -0.165 0.000 0.786 257 P CB 1.062 32.679 31.700 -0.140 0.000 0.927 258 A N 3.367 126.096 122.820 -0.152 0.000 1.933 258 A HA -0.042 4.302 4.320 0.039 0.000 0.218 258 A C 0.997 178.495 177.584 -0.143 0.000 1.175 258 A CA 1.257 53.201 52.037 -0.155 0.000 0.628 258 A CB -0.600 18.329 19.000 -0.118 0.000 0.814 258 A HN 0.485 nan 8.150 nan 0.000 0.444 259 I N 0.806 121.303 120.570 -0.123 0.000 2.330 259 I HA 0.361 4.555 4.170 0.039 0.000 0.289 259 I C -0.898 175.144 176.117 -0.126 0.000 1.001 259 I CA -0.339 60.895 61.300 -0.109 0.000 1.193 259 I CB 1.006 38.954 38.000 -0.087 0.000 1.345 259 I HN 0.100 nan 8.210 nan 0.000 0.461 260 I N 6.077 126.570 120.570 -0.127 0.000 2.330 260 I HA 0.233 4.427 4.170 0.039 0.000 0.289 260 I C 0.277 176.289 176.117 -0.174 0.000 1.001 260 I CA -0.161 61.038 61.300 -0.168 0.000 1.193 260 I CB 1.393 39.307 38.000 -0.144 0.000 1.345 260 I HN 0.578 nan 8.210 nan 0.000 0.461 261 S N 3.072 118.622 115.700 -0.251 0.000 2.482 261 S HA 0.503 4.996 4.470 0.039 0.000 0.303 261 S C -0.256 174.135 174.600 -0.348 0.000 1.091 261 S CA -0.771 57.316 58.200 -0.188 0.000 1.057 261 S CB 1.333 64.473 63.200 -0.100 0.000 1.031 261 S HN 0.627 nan 8.310 nan 0.000 0.485 262 H N -0.061 118.995 119.070 -0.023 0.000 2.528 262 H HA 0.430 5.010 4.556 0.040 0.000 0.282 262 H C -0.622 174.698 175.328 -0.014 0.000 1.097 262 H CA -0.338 55.700 56.048 -0.017 0.000 1.121 262 H CB 0.221 29.975 29.762 -0.013 0.000 1.590 262 H HN 0.621 nan 8.280 nan 0.000 0.553 263 D N 0.247 120.677 120.400 0.051 0.000 2.340 263 D HA 0.232 4.896 4.640 0.039 0.000 0.251 263 D C 0.097 176.400 176.300 0.004 0.000 1.080 263 D CA -0.351 53.665 54.000 0.028 0.000 0.971 263 D CB 1.347 42.157 40.800 0.015 0.000 1.137 263 D HN 0.149 nan 8.370 nan 0.000 0.475 264 E N 0.000 120.203 120.200 0.004 0.000 2.725 264 E HA 0.000 4.373 4.350 0.039 0.000 0.291 264 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 264 E CB 0.000 29.700 29.700 0.000 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440