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 3i6r_1_A DATA FIRST_RESID 161 DATA SEQUENCE YNPEFFLYDI FLKFCLKYID GEICHDLFLL LGKYNILPYD TSNDSIYACT DATA SEQUENCE NIKHLDFINP FGVAAGFDKN GVCIDSILKL GFSFIEIGTI TPRGQTGNAK DATA SEQUENCE PRIFRDVESR SIINSCGFNN MGCDKVTENL ILFRKRQEED KLLSKHIVGV DATA SEQUENCE SIGKNKDTVN IVDDLKYCIN KIGRYADYIA INVSSPNTPG LRDNQEAGKL DATA SEQUENCE KNIILSVKEE IDNLEKNNIM NDEXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXFLWFNTT KKKPLVFVKL APDLNQEQKK EIADVLLETN IDGMIISNTT DATA SEQUENCE TQINDIKSFE NKKGGVSGAK LKDISTKFIC EMYNYTNKQI PIIASGGIFS DATA SEQUENCE GLDALEKIEA GASVCQLYSC LVFNGMKSAV QIKRELNHLL YQRGYYNLKE DATA SEQUENCE AIGRKH 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 161 Y HA 0.000 nan 4.550 nan 0.000 0.201 161 Y C 0.000 175.997 175.900 0.161 0.000 1.272 161 Y CA 0.000 58.127 58.100 0.046 0.000 1.940 161 Y CB 0.000 38.489 38.460 0.049 0.000 1.050 162 N N -0.014 118.989 118.700 0.505 0.000 2.494 162 N HA 0.479 5.196 4.740 -0.037 0.000 0.270 162 N C -2.654 173.074 175.510 0.364 0.000 1.285 162 N CA -2.441 50.855 53.050 0.409 0.000 0.812 162 N CB 2.617 41.374 38.487 0.449 0.000 1.557 162 N HN 0.231 nan 8.380 nan 0.000 0.487 163 P HA -0.046 nan 4.420 nan 0.000 0.216 163 P C 0.604 178.035 177.300 0.218 0.000 1.153 163 P CA 1.318 64.523 63.100 0.174 0.000 0.848 163 P CB 0.559 32.299 31.700 0.067 0.000 0.787 164 E N -0.727 119.556 120.200 0.140 0.000 2.065 164 E HA -0.210 4.117 4.350 -0.037 0.000 0.201 164 E C 1.952 178.644 176.600 0.154 0.000 1.016 164 E CA 1.311 57.749 56.400 0.064 0.000 0.818 164 E CB -0.716 28.930 29.700 -0.090 0.000 0.749 164 E HN 0.251 nan 8.360 nan 0.000 0.453 165 F N -0.349 119.746 119.950 0.242 0.000 2.171 165 F HA -0.168 4.337 4.527 -0.038 0.000 0.300 165 F C 2.130 178.072 175.800 0.238 0.000 1.090 165 F CA 0.885 59.025 58.000 0.232 0.000 1.293 165 F CB -0.281 38.831 39.000 0.187 0.000 1.013 165 F HN 0.000 nan 8.300 nan 0.000 0.486 166 F N 0.074 120.192 119.950 0.279 0.000 2.084 166 F HA -0.203 4.302 4.527 -0.037 0.000 0.296 166 F C 2.107 177.989 175.800 0.137 0.000 1.111 166 F CA 1.258 59.360 58.000 0.171 0.000 1.224 166 F CB -0.476 38.590 39.000 0.110 0.000 0.991 166 F HN -0.210 nan 8.300 nan 0.000 0.471 167 L N -0.843 120.557 121.223 0.295 0.000 2.043 167 L HA -0.287 4.030 4.340 -0.037 0.000 0.212 167 L C 2.147 179.046 176.870 0.049 0.000 1.075 167 L CA 1.835 56.738 54.840 0.105 0.000 0.752 167 L CB -1.230 40.797 42.059 -0.053 0.000 0.891 167 L HN 0.159 nan 8.230 nan 0.000 0.432 168 Y N -0.414 119.958 120.300 0.120 0.000 2.314 168 Y HA -0.188 4.340 4.550 -0.037 0.000 0.293 168 Y C 2.379 178.396 175.900 0.194 0.000 1.129 168 Y CA 1.189 59.370 58.100 0.135 0.000 1.201 168 Y CB -0.366 38.121 38.460 0.045 0.000 0.999 168 Y HN 0.241 nan 8.280 nan 0.000 0.541 169 D N -0.279 120.272 120.400 0.252 0.000 2.149 169 D HA -0.114 4.503 4.640 -0.037 0.000 0.201 169 D C 2.205 178.576 176.300 0.118 0.000 0.972 169 D CA 1.050 55.133 54.000 0.138 0.000 0.835 169 D CB -0.318 40.498 40.800 0.027 0.000 0.966 169 D HN 0.298 nan 8.370 nan 0.000 0.476 170 I N 0.247 120.864 120.570 0.079 0.000 2.099 170 I HA -0.275 3.873 4.170 -0.037 0.000 0.239 170 I C 2.217 178.482 176.117 0.246 0.000 1.066 170 I CA 0.858 62.226 61.300 0.113 0.000 1.324 170 I CB -0.311 37.740 38.000 0.085 0.000 1.037 170 I HN -0.099 nan 8.210 nan 0.000 0.401 171 F N 1.176 121.210 119.950 0.139 0.000 2.087 171 F HA -0.307 4.198 4.527 -0.038 0.000 0.299 171 F C 2.314 178.358 175.800 0.406 0.000 1.100 171 F CA 1.970 60.098 58.000 0.213 0.000 1.226 171 F CB -0.255 38.863 39.000 0.195 0.000 0.983 171 F HN -0.030 nan 8.300 nan 0.000 0.479 172 L N 0.224 121.832 121.223 0.643 0.000 2.056 172 L HA -0.180 4.138 4.340 -0.037 0.000 0.207 172 L C 2.332 179.391 176.870 0.314 0.000 1.078 172 L CA 1.591 56.741 54.840 0.516 0.000 0.749 172 L CB -0.564 41.598 42.059 0.171 0.000 0.901 172 L HN 0.015 nan 8.230 nan 0.000 0.433 173 K N -0.806 119.740 120.400 0.244 0.000 2.147 173 K HA -0.210 4.088 4.320 -0.037 0.000 0.205 173 K C 1.966 178.689 176.600 0.206 0.000 1.049 173 K CA 1.800 58.198 56.287 0.185 0.000 0.936 173 K CB -0.328 32.255 32.500 0.138 0.000 0.722 173 K HN 0.327 nan 8.250 nan 0.000 0.446 174 F N 1.313 121.324 119.950 0.102 0.000 2.075 174 F HA -0.297 4.207 4.527 -0.038 0.000 0.297 174 F C 2.167 178.063 175.800 0.161 0.000 1.113 174 F CA 1.422 59.495 58.000 0.122 0.000 1.218 174 F CB -0.436 38.557 39.000 -0.012 0.000 0.984 174 F HN -0.020 nan 8.300 nan 0.000 0.472 175 C N 0.504 119.959 119.300 0.258 0.000 2.413 175 C HA -0.184 4.254 4.460 -0.037 0.000 0.276 175 C C 2.647 177.691 174.990 0.091 0.000 1.248 175 C CA 0.912 60.026 59.018 0.158 0.000 1.742 175 C CB -1.623 26.295 27.740 0.297 0.000 2.017 175 C HN 0.659 nan 8.230 nan 0.000 0.481 176 L N 1.571 122.864 121.223 0.118 0.000 2.079 176 L HA -0.153 4.164 4.340 -0.037 0.000 0.210 176 L C 2.456 179.321 176.870 -0.009 0.000 1.081 176 L CA 1.944 56.828 54.840 0.073 0.000 0.752 176 L CB -0.803 41.318 42.059 0.103 0.000 0.896 176 L HN 0.349 nan 8.230 nan 0.000 0.433 177 K N -2.231 118.106 120.400 -0.104 0.000 2.062 177 K HA -0.161 4.136 4.320 -0.037 0.000 0.205 177 K C 1.874 178.208 176.600 -0.444 0.000 1.051 177 K CA 1.675 57.773 56.287 -0.315 0.000 0.941 177 K CB -0.147 32.060 32.500 -0.489 0.000 0.719 177 K HN 0.366 nan 8.250 nan 0.000 0.440 178 Y N 0.265 120.389 120.300 -0.293 0.000 2.422 178 Y HA 0.178 4.705 4.550 -0.038 0.000 0.291 178 Y C 0.855 176.666 175.900 -0.148 0.000 1.144 178 Y CA -0.421 57.514 58.100 -0.275 0.000 1.208 178 Y CB 0.456 38.617 38.460 -0.499 0.000 1.195 178 Y HN -0.122 nan 8.280 nan 0.000 0.535 179 I N 1.411 122.005 120.570 0.040 0.000 2.532 179 I HA 0.048 4.195 4.170 -0.037 0.000 0.292 179 I C -0.022 176.116 176.117 0.035 0.000 1.014 179 I CA -0.948 60.377 61.300 0.042 0.000 1.340 179 I CB 0.551 38.580 38.000 0.048 0.000 1.422 179 I HN 0.178 nan 8.210 nan 0.000 0.528 180 D N 2.958 123.374 120.400 0.026 0.000 2.506 180 D HA 0.055 4.672 4.640 -0.037 0.000 0.234 180 D C 1.438 177.738 176.300 0.000 0.000 1.143 180 D CA 0.607 54.609 54.000 0.003 0.000 0.871 180 D CB 1.140 41.931 40.800 -0.014 0.000 1.190 180 D HN 0.719 nan 8.370 nan 0.000 0.459 181 G N 2.950 111.731 108.800 -0.032 0.000 2.459 181 G HA2 -0.336 3.601 3.960 -0.037 0.000 0.217 181 G HA3 -0.336 3.601 3.960 -0.037 0.000 0.217 181 G C 1.280 176.171 174.900 -0.014 0.000 1.183 181 G CA 0.896 45.981 45.100 -0.025 0.000 0.776 181 G HN 0.715 nan 8.290 nan 0.000 0.552 182 E N -0.258 119.898 120.200 -0.073 0.000 2.153 182 E HA -0.088 4.240 4.350 -0.037 0.000 0.194 182 E C 2.486 179.098 176.600 0.021 0.000 0.988 182 E CA 0.467 56.838 56.400 -0.049 0.000 0.811 182 E CB -0.064 29.575 29.700 -0.102 0.000 0.746 182 E HN 0.332 nan 8.360 nan 0.000 0.466 183 I N 0.763 121.340 120.570 0.011 0.000 2.226 183 I HA -0.290 3.858 4.170 -0.037 0.000 0.245 183 I C 2.372 178.518 176.117 0.049 0.000 1.100 183 I CA 0.757 62.071 61.300 0.024 0.000 1.374 183 I CB -1.208 36.800 38.000 0.013 0.000 1.057 183 I HN 0.383 nan 8.210 nan 0.000 0.413 184 C N -0.167 119.186 119.300 0.089 0.000 2.436 184 C HA -0.216 4.222 4.460 -0.037 0.000 0.277 184 C C 2.844 177.978 174.990 0.240 0.000 1.241 184 C CA 1.097 60.213 59.018 0.164 0.000 1.721 184 C CB -1.382 26.516 27.740 0.263 0.000 2.043 184 C HN 0.541 nan 8.230 nan 0.000 0.472 185 H N 1.218 120.352 119.070 0.106 0.000 2.289 185 H HA -0.157 4.377 4.556 -0.038 0.000 0.296 185 H C 1.739 177.090 175.328 0.038 0.000 1.091 185 H CA 2.349 58.419 56.048 0.037 0.000 1.274 185 H CB -0.272 29.422 29.762 -0.114 0.000 1.364 185 H HN 0.426 nan 8.280 nan 0.000 0.490 186 D N -0.251 120.208 120.400 0.098 0.000 2.144 186 D HA -0.131 4.486 4.640 -0.037 0.000 0.200 186 D C 2.331 178.627 176.300 -0.007 0.000 0.978 186 D CA 0.928 54.950 54.000 0.036 0.000 0.833 186 D CB -0.472 40.356 40.800 0.046 0.000 0.961 186 D HN 0.339 nan 8.370 nan 0.000 0.470 187 L N -0.314 120.881 121.223 -0.046 0.000 2.017 187 L HA -0.121 4.196 4.340 -0.037 0.000 0.208 187 L C 2.052 178.809 176.870 -0.188 0.000 1.073 187 L CA 1.532 56.286 54.840 -0.143 0.000 0.745 187 L CB -0.544 41.367 42.059 -0.246 0.000 0.894 187 L HN -0.082 nan 8.230 nan 0.000 0.432 188 F N -0.998 118.962 119.950 0.016 0.000 2.206 188 F HA -0.138 4.366 4.527 -0.038 0.000 0.298 188 F C 2.209 177.961 175.800 -0.080 0.000 1.090 188 F CA 0.895 58.878 58.000 -0.029 0.000 1.323 188 F CB -0.355 38.626 39.000 -0.032 0.000 1.028 188 F HN 0.002 nan 8.300 nan 0.000 0.492 189 L N -0.401 120.832 121.223 0.016 0.000 2.079 189 L HA -0.232 4.086 4.340 -0.037 0.000 0.210 189 L C 2.423 179.310 176.870 0.028 0.000 1.081 189 L CA 0.904 55.731 54.840 -0.023 0.000 0.752 189 L CB -0.607 41.408 42.059 -0.074 0.000 0.896 189 L HN 0.239 nan 8.230 nan 0.000 0.433 190 L N -0.388 120.864 121.223 0.047 0.000 2.109 190 L HA -0.142 4.176 4.340 -0.037 0.000 0.207 190 L C 2.274 179.249 176.870 0.175 0.000 1.086 190 L CA 1.509 56.419 54.840 0.117 0.000 0.760 190 L CB -0.274 41.841 42.059 0.093 0.000 0.910 190 L HN 0.079 nan 8.230 nan 0.000 0.437 191 L N -0.528 120.751 121.223 0.094 0.000 2.083 191 L HA -0.107 4.211 4.340 -0.037 0.000 0.209 191 L C 2.527 179.450 176.870 0.088 0.000 1.083 191 L CA 1.245 56.139 54.840 0.090 0.000 0.752 191 L CB -1.345 40.739 42.059 0.043 0.000 0.899 191 L HN 0.465 nan 8.230 nan 0.000 0.433 192 G N -0.217 108.618 108.800 0.059 0.000 2.418 192 G HA2 -0.291 3.647 3.960 -0.037 0.000 0.217 192 G HA3 -0.291 3.647 3.960 -0.037 0.000 0.217 192 G C 1.676 176.584 174.900 0.014 0.000 1.158 192 G CA 0.748 45.867 45.100 0.031 0.000 0.771 192 G HN 0.279 nan 8.290 nan 0.000 0.545 193 K N -0.634 119.760 120.400 -0.010 0.000 2.097 193 K HA -0.078 4.220 4.320 -0.037 0.000 0.206 193 K C 1.866 178.299 176.600 -0.277 0.000 1.049 193 K CA 0.972 57.169 56.287 -0.151 0.000 0.933 193 K CB -0.246 32.136 32.500 -0.196 0.000 0.717 193 K HN 0.444 nan 8.250 nan 0.000 0.442 194 Y N 0.645 120.950 120.300 0.008 0.000 2.490 194 Y HA 0.070 4.598 4.550 -0.037 0.000 0.281 194 Y C 0.529 176.436 175.900 0.011 0.000 1.174 194 Y CA 0.457 58.562 58.100 0.007 0.000 1.295 194 Y CB -0.026 38.433 38.460 -0.002 0.000 1.062 194 Y HN 0.258 nan 8.280 nan 0.000 0.522 195 N N 1.054 119.805 118.700 0.085 0.000 2.747 195 N HA -0.221 4.496 4.740 -0.037 0.000 0.249 195 N C 0.700 176.238 175.510 0.047 0.000 1.107 195 N CA 0.518 53.614 53.050 0.077 0.000 0.707 195 N CB -1.033 37.505 38.487 0.084 0.000 1.054 195 N HN 0.624 nan 8.380 nan 0.000 0.555 196 I N -2.277 118.320 120.570 0.044 0.000 3.793 196 I HA 0.177 4.325 4.170 -0.037 0.000 0.315 196 I C 0.461 176.549 176.117 -0.048 0.000 1.275 196 I CA -0.132 61.176 61.300 0.014 0.000 1.214 196 I CB -0.032 38.004 38.000 0.060 0.000 1.018 196 I HN 0.052 nan 8.210 nan 0.000 0.439 197 L N 3.644 124.787 121.223 -0.134 0.000 2.439 197 L HA 0.309 4.627 4.340 -0.037 0.000 0.269 197 L C -1.865 174.838 176.870 -0.278 0.000 1.179 197 L CA -1.600 53.055 54.840 -0.307 0.000 0.828 197 L CB -0.169 41.748 42.059 -0.238 0.000 1.106 197 L HN 0.035 nan 8.230 nan 0.000 0.467 198 P HA 0.069 nan 4.420 nan 0.000 0.271 198 P C -1.417 175.789 177.300 -0.157 0.000 1.218 198 P CA 0.132 62.955 63.100 -0.463 0.000 0.780 198 P CB 0.352 31.486 31.700 -0.943 0.000 0.901 199 Y N 0.055 120.270 120.300 -0.142 0.000 2.360 199 Y HA 0.221 4.749 4.550 -0.038 0.000 0.337 199 Y C 0.904 176.908 175.900 0.173 0.000 1.039 199 Y CA -1.075 57.036 58.100 0.019 0.000 1.109 199 Y CB 1.590 40.062 38.460 0.019 0.000 1.201 199 Y HN 0.285 nan 8.280 nan 0.000 0.458 200 D N 2.076 122.696 120.400 0.366 0.000 2.411 200 D HA 0.056 4.673 4.640 -0.037 0.000 0.225 200 D C 0.650 177.048 176.300 0.163 0.000 1.156 200 D CA -0.307 53.851 54.000 0.262 0.000 0.874 200 D CB 0.851 41.738 40.800 0.145 0.000 1.034 200 D HN 0.656 nan 8.370 nan 0.000 0.502 201 T N -0.162 114.486 114.554 0.158 0.000 3.163 201 T HA 0.111 4.438 4.350 -0.037 0.000 0.252 201 T C 0.815 175.557 174.700 0.070 0.000 1.056 201 T CA -0.434 61.731 62.100 0.108 0.000 0.947 201 T CB -0.412 68.528 68.868 0.121 0.000 1.016 201 T HN 0.266 nan 8.240 nan 0.000 0.554 202 S N 2.034 117.767 115.700 0.055 0.000 2.564 202 S HA 0.246 4.694 4.470 -0.037 0.000 0.278 202 S C 0.059 174.672 174.600 0.022 0.000 1.333 202 S CA -0.859 57.356 58.200 0.024 0.000 1.048 202 S CB 0.202 63.401 63.200 -0.003 0.000 0.900 202 S HN 0.308 nan 8.310 nan 0.000 0.505 203 N N 3.010 121.716 118.700 0.010 0.000 2.483 203 N HA 0.113 4.831 4.740 -0.037 0.000 0.264 203 N C -0.574 174.934 175.510 -0.004 0.000 1.197 203 N CA 0.192 53.243 53.050 0.002 0.000 0.927 203 N CB 0.245 38.727 38.487 -0.009 0.000 1.065 203 N HN 0.652 nan 8.380 nan 0.000 0.461 204 D N 0.144 120.542 120.400 -0.003 0.000 2.341 204 D HA -0.031 4.586 4.640 -0.037 0.000 0.245 204 D C 0.382 176.667 176.300 -0.025 0.000 1.106 204 D CA 0.077 54.076 54.000 -0.002 0.000 0.905 204 D CB 0.812 41.618 40.800 0.010 0.000 1.202 204 D HN 0.266 nan 8.370 nan 0.000 0.426 205 S N 1.142 116.834 115.700 -0.012 0.000 2.525 205 S HA 0.006 4.453 4.470 -0.037 0.000 0.285 205 S C 1.746 176.284 174.600 -0.103 0.000 1.283 205 S CA -0.673 57.507 58.200 -0.033 0.000 1.072 205 S CB -0.105 63.118 63.200 0.039 0.000 0.867 205 S HN 0.426 nan 8.310 nan 0.000 0.492 206 I N 3.006 123.423 120.570 -0.255 0.000 2.756 206 I HA -0.023 4.124 4.170 -0.037 0.000 0.262 206 I C 0.796 176.681 176.117 -0.386 0.000 1.225 206 I CA 1.039 62.132 61.300 -0.344 0.000 1.472 206 I CB -0.494 37.249 38.000 -0.428 0.000 1.094 206 I HN 0.687 nan 8.210 nan 0.000 0.454 207 Y N 1.403 121.640 120.300 -0.104 0.000 2.490 207 Y HA 0.415 4.943 4.550 -0.037 0.000 0.281 207 Y C 2.063 177.898 175.900 -0.109 0.000 1.174 207 Y CA 0.112 58.114 58.100 -0.164 0.000 1.295 207 Y CB 0.161 38.487 38.460 -0.224 0.000 1.062 207 Y HN 0.270 nan 8.280 nan 0.000 0.522 208 A N -1.398 121.432 122.820 0.018 0.000 2.571 208 A HA 0.237 4.534 4.320 -0.037 0.000 0.274 208 A C 0.262 177.826 177.584 -0.032 0.000 1.196 208 A CA -0.397 51.639 52.037 -0.002 0.000 0.957 208 A CB -0.773 18.243 19.000 0.026 0.000 1.150 208 A HN 0.288 nan 8.150 nan 0.000 0.539 209 C N 0.101 119.381 119.300 -0.034 0.000 2.702 209 C HA 0.498 4.935 4.460 -0.037 0.000 0.411 209 C C 1.097 176.072 174.990 -0.024 0.000 1.286 209 C CA 0.829 59.834 59.018 -0.022 0.000 1.979 209 C CB 0.184 27.906 27.740 -0.029 0.000 2.728 209 C HN 0.612 nan 8.230 nan 0.000 0.652 210 T N 2.463 117.023 114.554 0.011 0.000 2.762 210 T HA 0.587 4.915 4.350 -0.037 0.000 0.301 210 T C -1.722 173.055 174.700 0.129 0.000 1.299 210 T CA -0.633 61.468 62.100 0.001 0.000 1.005 210 T CB 1.213 70.012 68.868 -0.114 0.000 1.377 210 T HN 0.950 nan 8.240 nan 0.000 0.504 211 N N 1.414 120.174 118.700 0.100 0.000 2.484 211 N HA 0.422 5.140 4.740 -0.037 0.000 0.269 211 N C -1.857 173.709 175.510 0.094 0.000 1.237 211 N CA -0.702 52.438 53.050 0.151 0.000 0.838 211 N CB 1.534 40.028 38.487 0.013 0.000 1.593 211 N HN 0.606 nan 8.380 nan 0.000 0.485 212 I N 1.444 122.098 120.570 0.141 0.000 2.439 212 I HA 0.242 4.389 4.170 -0.037 0.000 0.283 212 I C 0.433 176.560 176.117 0.017 0.000 1.023 212 I CA -0.449 60.885 61.300 0.057 0.000 1.100 212 I CB 1.185 39.243 38.000 0.097 0.000 1.238 212 I HN 0.712 nan 8.210 nan 0.000 0.445 213 K N 3.213 123.576 120.400 -0.062 0.000 2.020 213 K HA -0.267 4.031 4.320 -0.037 0.000 0.142 213 K C 0.225 176.670 176.600 -0.259 0.000 1.458 213 K CA 1.483 57.677 56.287 -0.155 0.000 0.544 213 K CB -0.536 31.951 32.500 -0.022 0.000 0.566 213 K HN 0.681 nan 8.250 nan 0.000 0.927 214 H N 0.679 119.728 119.070 -0.034 0.000 2.660 214 H HA 0.167 4.700 4.556 -0.038 0.000 0.310 214 H C -0.285 174.986 175.328 -0.095 0.000 1.080 214 H CA 0.063 56.076 56.048 -0.057 0.000 1.145 214 H CB -0.381 29.346 29.762 -0.058 0.000 1.432 214 H HN 0.099 nan 8.280 nan 0.000 0.542 215 L N 1.923 123.115 121.223 -0.051 0.000 2.287 215 L HA 0.316 4.634 4.340 -0.037 0.000 0.287 215 L C -0.786 175.901 176.870 -0.306 0.000 1.022 215 L CA -0.538 54.194 54.840 -0.181 0.000 0.814 215 L CB 1.339 43.305 42.059 -0.155 0.000 1.217 215 L HN -0.074 nan 8.230 nan 0.000 0.420 216 D N 5.229 125.399 120.400 -0.383 0.000 2.308 216 D HA 0.346 4.963 4.640 -0.037 0.000 0.242 216 D C -1.112 174.929 176.300 -0.432 0.000 1.059 216 D CA 0.324 54.149 54.000 -0.291 0.000 0.830 216 D CB 1.276 41.991 40.800 -0.142 0.000 1.161 216 D HN 0.244 nan 8.370 nan 0.000 0.494 217 F N 1.797 121.692 119.950 -0.093 0.000 2.411 217 F HA 0.249 4.753 4.527 -0.039 0.000 0.352 217 F C 1.960 177.716 175.800 -0.073 0.000 1.123 217 F CA -0.953 56.995 58.000 -0.086 0.000 1.044 217 F CB 1.104 40.030 39.000 -0.123 0.000 1.135 217 F HN 0.317 nan 8.300 nan 0.000 0.461 218 I N 0.194 120.804 120.570 0.066 0.000 2.567 218 I HA -0.089 4.058 4.170 -0.037 0.000 0.257 218 I C 0.098 176.239 176.117 0.039 0.000 1.184 218 I CA 0.823 62.125 61.300 0.003 0.000 1.451 218 I CB -0.450 37.500 38.000 -0.084 0.000 1.089 218 I HN 0.643 nan 8.210 nan 0.000 0.441 219 N N -0.767 117.995 118.700 0.103 0.000 2.708 219 N HA 0.384 5.101 4.740 -0.037 0.000 0.257 219 N C -2.714 172.819 175.510 0.038 0.000 1.373 219 N CA -1.761 51.336 53.050 0.078 0.000 0.843 219 N CB 0.861 39.422 38.487 0.123 0.000 1.503 219 N HN -0.303 nan 8.380 nan 0.000 0.504 220 P HA 0.214 nan 4.420 nan 0.000 0.255 220 P C -1.046 175.913 177.300 -0.568 0.000 1.301 220 P CA 0.389 63.209 63.100 -0.467 0.000 0.817 220 P CB -0.328 30.955 31.700 -0.694 0.000 1.259 221 F N 0.311 120.359 119.950 0.163 0.000 2.482 221 F HA 0.683 5.187 4.527 -0.038 0.000 0.331 221 F C 1.006 176.962 175.800 0.261 0.000 1.115 221 F CA -0.618 57.498 58.000 0.192 0.000 0.955 221 F CB 2.125 41.197 39.000 0.120 0.000 1.136 221 F HN -0.174 nan 8.300 nan 0.000 0.452 222 G N 1.091 109.919 108.800 0.047 0.000 2.680 222 G HA2 0.620 4.557 3.960 -0.037 0.000 0.290 222 G HA3 0.620 4.557 3.960 -0.037 0.000 0.290 222 G C -1.908 172.516 174.900 -0.793 0.000 1.355 222 G CA -0.880 43.758 45.100 -0.769 0.000 0.903 222 G HN 0.399 nan 8.290 nan 0.000 0.474 223 V N 1.039 120.341 119.914 -1.020 0.000 2.432 223 V HA 0.589 4.687 4.120 -0.037 0.000 0.275 223 V C 1.038 176.827 176.094 -0.509 0.000 1.043 223 V CA -0.404 61.343 62.300 -0.922 0.000 0.925 223 V CB 0.750 31.862 31.823 -1.185 0.000 0.985 223 V HN 1.090 nan 8.190 nan 0.000 0.466 224 A N 4.278 126.936 122.820 -0.271 0.000 2.366 224 A HA 0.710 5.007 4.320 -0.037 0.000 0.250 224 A C 0.816 178.466 177.584 0.110 0.000 1.099 224 A CA 0.253 52.293 52.037 0.005 0.000 0.794 224 A CB 0.163 19.254 19.000 0.152 0.000 1.056 224 A HN 1.376 nan 8.150 nan 0.000 0.499 225 A N -0.912 122.021 122.820 0.187 0.000 2.466 225 A HA 0.490 4.788 4.320 -0.037 0.000 0.238 225 A C 1.555 179.335 177.584 0.326 0.000 1.074 225 A CA 0.802 52.964 52.037 0.208 0.000 0.774 225 A CB -0.632 18.484 19.000 0.193 0.000 1.015 225 A HN 2.737 nan 8.150 nan 0.000 0.498 226 G N -0.487 108.487 108.800 0.289 0.000 2.194 226 G HA2 -0.288 3.649 3.960 -0.037 0.000 0.236 226 G HA3 -0.288 3.649 3.960 -0.037 0.000 0.236 226 G C 0.666 175.799 174.900 0.389 0.000 0.987 226 G CA 0.852 46.150 45.100 0.331 0.000 0.635 226 G HN 0.964 nan 8.290 nan 0.000 0.520 227 F N 1.008 121.048 119.950 0.150 0.000 2.188 227 F HA 0.361 4.865 4.527 -0.038 0.000 0.289 227 F C 1.193 177.077 175.800 0.139 0.000 1.082 227 F CA 1.347 59.332 58.000 -0.024 0.000 1.282 227 F CB 0.581 39.335 39.000 -0.409 0.000 1.060 227 F HN 0.069 nan 8.300 nan 0.000 0.493 228 D N 0.254 120.818 120.400 0.274 0.000 2.683 228 D HA 0.142 4.759 4.640 -0.037 0.000 0.309 228 D C 0.766 177.114 176.300 0.079 0.000 1.238 228 D CA 0.013 54.099 54.000 0.143 0.000 0.936 228 D CB 0.279 41.121 40.800 0.070 0.000 1.001 228 D HN 0.126 nan 8.370 nan 0.000 0.505 229 K N 0.036 120.493 120.400 0.094 0.000 2.228 229 K HA -0.114 4.183 4.320 -0.037 0.000 0.205 229 K C 0.839 177.458 176.600 0.031 0.000 1.045 229 K CA 1.040 57.367 56.287 0.066 0.000 0.931 229 K CB 0.230 32.775 32.500 0.075 0.000 0.727 229 K HN 0.210 nan 8.250 nan 0.000 0.458 230 N N -0.958 117.756 118.700 0.024 0.000 2.177 230 N HA 0.068 4.785 4.740 -0.037 0.000 0.218 230 N C 0.227 175.727 175.510 -0.016 0.000 1.182 230 N CA 0.687 53.741 53.050 0.006 0.000 0.882 230 N CB 1.532 40.027 38.487 0.014 0.000 1.052 230 N HN 0.242 nan 8.380 nan 0.000 0.519 231 G N 1.624 110.405 108.800 -0.032 0.000 2.295 231 G HA2 -0.289 3.649 3.960 -0.037 0.000 0.287 231 G HA3 -0.289 3.649 3.960 -0.037 0.000 0.287 231 G C 0.928 175.791 174.900 -0.062 0.000 1.055 231 G CA 0.740 45.795 45.100 -0.074 0.000 0.922 231 G HN 0.351 nan 8.290 nan 0.000 0.503 232 V N -4.523 115.367 119.914 -0.040 0.000 3.406 232 V HA 0.363 4.461 4.120 -0.037 0.000 0.263 232 V C 1.672 177.737 176.094 -0.050 0.000 1.172 232 V CA 1.436 63.713 62.300 -0.038 0.000 1.140 232 V CB 0.415 32.225 31.823 -0.021 0.000 0.784 232 V HN 0.976 nan 8.190 nan 0.000 0.467 233 C N -0.460 118.807 119.300 -0.056 0.000 3.304 233 C HA 0.509 4.947 4.460 -0.037 0.000 0.264 233 C C 1.589 176.531 174.990 -0.080 0.000 2.233 233 C CA -0.386 58.603 59.018 -0.049 0.000 1.661 233 C CB -1.328 26.399 27.740 -0.021 0.000 3.383 233 C HN 0.557 nan 8.230 nan 0.000 0.427 234 I N 1.102 121.581 120.570 -0.151 0.000 2.252 234 I HA -0.110 4.037 4.170 -0.037 0.000 0.245 234 I C 1.964 177.974 176.117 -0.177 0.000 1.102 234 I CA 1.881 63.006 61.300 -0.290 0.000 1.385 234 I CB -0.179 37.397 38.000 -0.706 0.000 1.064 234 I HN 0.347 nan 8.210 nan 0.000 0.414 235 D N 0.674 121.069 120.400 -0.009 0.000 2.097 235 D HA -0.147 4.470 4.640 -0.037 0.000 0.195 235 D C 2.323 178.618 176.300 -0.008 0.000 0.989 235 D CA 1.387 55.431 54.000 0.073 0.000 0.827 235 D CB -0.382 40.478 40.800 0.100 0.000 0.966 235 D HN 0.154 nan 8.370 nan 0.000 0.456 236 S N -0.050 115.654 115.700 0.007 0.000 2.368 236 S HA -0.027 4.421 4.470 -0.037 0.000 0.224 236 S C 2.131 176.751 174.600 0.034 0.000 1.029 236 S CA 0.437 58.661 58.200 0.039 0.000 0.988 236 S CB -0.223 63.006 63.200 0.048 0.000 0.838 236 S HN 0.240 nan 8.310 nan 0.000 0.462 237 I N 1.497 122.065 120.570 -0.003 0.000 2.226 237 I HA -0.190 3.958 4.170 -0.037 0.000 0.245 237 I C 2.101 178.277 176.117 0.098 0.000 1.100 237 I CA 1.072 62.368 61.300 -0.007 0.000 1.374 237 I CB -0.468 37.443 38.000 -0.149 0.000 1.057 237 I HN 0.218 nan 8.210 nan 0.000 0.413 238 L N 0.614 121.858 121.223 0.035 0.000 2.012 238 L HA -0.222 4.096 4.340 -0.037 0.000 0.210 238 L C 2.381 179.312 176.870 0.102 0.000 1.073 238 L CA 1.587 56.492 54.840 0.109 0.000 0.748 238 L CB -0.534 41.529 42.059 0.006 0.000 0.891 238 L HN 0.185 nan 8.230 nan 0.000 0.431 239 K N 0.094 120.484 120.400 -0.018 0.000 2.515 239 K HA -0.078 4.220 4.320 -0.037 0.000 0.196 239 K C 1.784 178.439 176.600 0.092 0.000 1.038 239 K CA 0.558 56.806 56.287 -0.065 0.000 0.967 239 K CB -0.084 32.231 32.500 -0.309 0.000 0.780 239 K HN 0.333 nan 8.250 nan 0.000 0.483 240 L N -0.195 121.119 121.223 0.150 0.000 2.549 240 L HA -0.054 4.264 4.340 -0.037 0.000 0.229 240 L C 1.092 177.947 176.870 -0.024 0.000 1.158 240 L CA 0.703 55.637 54.840 0.157 0.000 0.842 240 L CB -0.101 42.087 42.059 0.213 0.000 0.952 240 L HN 0.457 nan 8.230 nan 0.000 0.452 241 G N -1.219 107.567 108.800 -0.024 0.000 2.145 241 G HA2 -0.218 3.720 3.960 -0.037 0.000 0.145 241 G HA3 -0.218 3.720 3.960 -0.037 0.000 0.145 241 G C -0.060 174.734 174.900 -0.175 0.000 1.017 241 G CA -0.787 44.258 45.100 -0.092 0.000 0.682 241 G HN 0.101 nan 8.290 nan 0.000 0.504 242 F N 1.370 121.386 119.950 0.110 0.000 2.379 242 F HA 0.490 4.995 4.527 -0.036 0.000 0.332 242 F C 1.831 177.770 175.800 0.232 0.000 1.096 242 F CA 0.178 58.247 58.000 0.114 0.000 1.105 242 F CB 1.759 40.747 39.000 -0.020 0.000 1.189 242 F HN 0.111 nan 8.300 nan 0.000 0.515 243 S N 2.029 118.004 115.700 0.459 0.000 2.446 243 S HA 0.112 4.559 4.470 -0.037 0.000 0.225 243 S C -0.064 174.894 174.600 0.596 0.000 1.016 243 S CA 0.145 58.590 58.200 0.409 0.000 0.943 243 S CB -0.521 62.946 63.200 0.445 0.000 0.786 243 S HN 0.571 nan 8.310 nan 0.000 0.508 244 F N -1.125 119.031 119.950 0.343 0.000 2.686 244 F HA 0.807 5.311 4.527 -0.039 0.000 0.311 244 F C -1.307 174.574 175.800 0.135 0.000 1.128 244 F CA -1.727 56.443 58.000 0.283 0.000 0.946 244 F CB 1.321 40.596 39.000 0.459 0.000 1.336 244 F HN 0.018 nan 8.300 nan 0.000 0.457 245 I N 1.375 121.966 120.570 0.035 0.000 2.686 245 I HA 0.393 4.540 4.170 -0.037 0.000 0.295 245 I C -1.505 174.592 176.117 -0.034 0.000 1.114 245 I CA -0.455 60.732 61.300 -0.189 0.000 1.038 245 I CB 2.212 40.074 38.000 -0.229 0.000 1.238 245 I HN 0.920 nan 8.210 nan 0.000 0.420 246 E N 8.310 128.489 120.200 -0.036 0.000 2.070 246 E HA 0.340 4.667 4.350 -0.037 0.000 0.261 246 E C -0.413 176.188 176.600 0.001 0.000 0.926 246 E CA -0.693 55.738 56.400 0.051 0.000 0.760 246 E CB 0.704 30.550 29.700 0.244 0.000 1.133 246 E HN 0.587 nan 8.360 nan 0.000 0.420 247 I N 1.065 121.602 120.570 -0.055 0.000 3.138 247 I HA 0.647 4.795 4.170 -0.037 0.000 0.288 247 I C 0.845 176.962 176.117 0.001 0.000 1.148 247 I CA 0.193 61.472 61.300 -0.036 0.000 1.315 247 I CB 0.580 38.532 38.000 -0.080 0.000 1.426 247 I HN 0.680 nan 8.210 nan 0.000 0.615 248 G N 2.624 111.431 108.800 0.013 0.000 2.660 248 G HA2 -0.164 3.773 3.960 -0.037 0.000 0.215 248 G HA3 -0.164 3.773 3.960 -0.037 0.000 0.215 248 G C -0.205 174.732 174.900 0.062 0.000 1.345 248 G CA -0.280 44.827 45.100 0.012 0.000 0.877 248 G HN 0.957 nan 8.290 nan 0.000 0.549 249 T N 1.193 115.775 114.554 0.046 0.000 2.916 249 T HA 0.468 4.796 4.350 -0.037 0.000 0.303 249 T C 0.954 175.553 174.700 -0.168 0.000 1.025 249 T CA 0.926 62.956 62.100 -0.117 0.000 1.142 249 T CB 0.237 68.901 68.868 -0.340 0.000 0.947 249 T HN 1.090 nan 8.240 nan 0.000 0.544 250 I N 0.600 121.075 120.570 -0.159 0.000 2.707 250 I HA 0.840 4.988 4.170 -0.037 0.000 0.309 250 I C 0.171 176.199 176.117 -0.147 0.000 1.001 250 I CA -0.886 60.348 61.300 -0.109 0.000 1.129 250 I CB 2.159 40.134 38.000 -0.042 0.000 1.308 250 I HN 0.620 nan 8.210 nan 0.000 0.466 251 T N 0.066 114.578 114.554 -0.071 0.000 2.906 251 T HA 0.548 4.875 4.350 -0.037 0.000 0.295 251 T C -2.407 172.317 174.700 0.040 0.000 1.075 251 T CA -1.824 60.255 62.100 -0.036 0.000 1.005 251 T CB 1.898 70.750 68.868 -0.027 0.000 1.136 251 T HN 0.396 nan 8.240 nan 0.000 0.498 252 P HA 0.042 nan 4.420 nan 0.000 0.217 252 P C 0.163 177.492 177.300 0.048 0.000 1.150 252 P CA 0.937 64.110 63.100 0.122 0.000 0.832 252 P CB 0.187 31.887 31.700 -0.000 0.000 0.787 253 R N -0.222 120.283 120.500 0.008 0.000 2.494 253 R HA 0.542 4.860 4.340 -0.037 0.000 0.305 253 R C 0.411 176.725 176.300 0.023 0.000 0.959 253 R CA -0.741 55.361 56.100 0.005 0.000 0.864 253 R CB 1.472 31.762 30.300 -0.018 0.000 1.159 253 R HN -0.018 nan 8.270 nan 0.000 0.446 254 G N 1.921 110.738 108.800 0.027 0.000 2.432 254 G HA2 0.096 4.034 3.960 -0.037 0.000 0.239 254 G HA3 0.096 4.034 3.960 -0.037 0.000 0.239 254 G C -0.482 174.439 174.900 0.034 0.000 1.291 254 G CA -0.236 44.883 45.100 0.032 0.000 0.863 254 G HN 0.491 nan 8.290 nan 0.000 0.560 255 Q N 0.236 120.063 119.800 0.045 0.000 2.397 255 Q HA 0.321 4.638 4.340 -0.037 0.000 0.275 255 Q C 1.045 177.072 176.000 0.045 0.000 1.090 255 Q CA -0.537 55.295 55.803 0.049 0.000 0.809 255 Q CB 1.880 30.662 28.738 0.073 0.000 1.362 255 Q HN 0.651 nan 8.270 nan 0.000 0.431 256 T N -1.358 113.216 114.554 0.034 0.000 2.821 256 T HA 0.122 4.449 4.350 -0.037 0.000 0.267 256 T C 1.030 175.745 174.700 0.026 0.000 1.046 256 T CA 0.712 62.827 62.100 0.026 0.000 1.139 256 T CB -0.365 68.514 68.868 0.018 0.000 0.871 256 T HN 1.036 nan 8.240 nan 0.000 0.454 257 G N 1.795 110.615 108.800 0.034 0.000 2.725 257 G HA2 -0.164 3.774 3.960 -0.037 0.000 0.220 257 G HA3 -0.164 3.774 3.960 -0.037 0.000 0.220 257 G C -0.676 174.226 174.900 0.003 0.000 1.357 257 G CA -0.456 44.659 45.100 0.025 0.000 0.866 257 G HN 0.659 nan 8.290 nan 0.000 0.548 258 N N 0.281 118.972 118.700 -0.014 0.000 2.288 258 N HA 0.507 5.225 4.740 -0.037 0.000 0.237 258 N C 0.936 176.438 175.510 -0.014 0.000 1.311 258 N CA 0.510 53.549 53.050 -0.017 0.000 0.909 258 N CB 0.155 38.624 38.487 -0.029 0.000 1.167 258 N HN 1.406 nan 8.380 nan 0.000 0.476 259 A N 0.392 123.208 122.820 -0.006 0.000 2.477 259 A HA 0.126 4.423 4.320 -0.037 0.000 0.246 259 A C 0.298 177.879 177.584 -0.006 0.000 1.078 259 A CA -0.038 51.999 52.037 -0.001 0.000 0.770 259 A CB -0.037 18.969 19.000 0.009 0.000 1.011 259 A HN 0.505 nan 8.150 nan 0.000 0.494 260 K N 2.293 122.685 120.400 -0.013 0.000 2.185 260 K HA 0.428 4.726 4.320 -0.037 0.000 0.271 260 K C -2.142 174.459 176.600 0.002 0.000 1.013 260 K CA -1.227 55.041 56.287 -0.032 0.000 0.943 260 K CB 0.420 32.897 32.500 -0.039 0.000 0.998 260 K HN 0.638 nan 8.250 nan 0.000 0.468 261 P HA 0.205 nan 4.420 nan 0.000 0.282 261 P C -0.651 176.515 177.300 -0.224 0.000 1.249 261 P CA -0.482 62.533 63.100 -0.142 0.000 0.806 261 P CB 0.920 32.527 31.700 -0.155 0.000 0.984 262 R N 0.993 121.258 120.500 -0.391 0.000 2.538 262 R HA 0.389 4.707 4.340 -0.037 0.000 0.372 262 R C -0.342 175.707 176.300 -0.417 0.000 0.950 262 R CA -0.262 55.666 56.100 -0.287 0.000 1.168 262 R CB 0.085 30.305 30.300 -0.134 0.000 1.542 262 R HN 0.318 nan 8.270 nan 0.000 0.536 263 I N 1.553 121.708 120.570 -0.691 0.000 2.447 263 I HA 0.464 4.611 4.170 -0.037 0.000 0.287 263 I C -1.263 174.381 176.117 -0.789 0.000 1.023 263 I CA -0.979 59.996 61.300 -0.541 0.000 1.083 263 I CB 1.689 39.494 38.000 -0.325 0.000 1.245 263 I HN -0.114 nan 8.210 nan 0.000 0.434 264 F N 4.469 124.337 119.950 -0.137 0.000 2.547 264 F HA 0.604 5.108 4.527 -0.038 0.000 0.316 264 F C 0.160 175.984 175.800 0.039 0.000 1.121 264 F CA -0.725 57.229 58.000 -0.077 0.000 0.911 264 F CB 1.747 40.655 39.000 -0.154 0.000 1.179 264 F HN 0.274 nan 8.300 nan 0.000 0.443 265 R N 0.500 121.231 120.500 0.384 0.000 2.643 265 R HA 0.525 4.842 4.340 -0.037 0.000 0.272 265 R C -1.478 175.172 176.300 0.583 0.000 0.995 265 R CA -0.966 55.434 56.100 0.501 0.000 1.032 265 R CB 1.328 31.838 30.300 0.349 0.000 1.126 265 R HN 0.517 nan 8.270 nan 0.000 0.505 266 D N 0.978 121.673 120.400 0.492 0.000 2.421 266 D HA 0.152 4.770 4.640 -0.037 0.000 0.254 266 D C 0.541 176.871 176.300 0.050 0.000 1.238 266 D CA -0.392 53.679 54.000 0.118 0.000 0.919 266 D CB 1.476 42.067 40.800 -0.348 0.000 1.152 266 D HN 0.230 nan 8.370 nan 0.000 0.552 267 V N 2.977 122.942 119.914 0.086 0.000 2.332 267 V HA -0.192 3.906 4.120 -0.037 0.000 0.248 267 V C 2.249 178.226 176.094 -0.194 0.000 1.055 267 V CA 1.795 64.090 62.300 -0.009 0.000 1.038 267 V CB -0.539 31.334 31.823 0.084 0.000 0.651 267 V HN 0.562 nan 8.190 nan 0.000 0.450 268 E N 1.730 121.844 120.200 -0.145 0.000 2.085 268 E HA -0.215 4.113 4.350 -0.037 0.000 0.194 268 E C 2.106 178.577 176.600 -0.215 0.000 0.994 268 E CA 1.962 58.265 56.400 -0.161 0.000 0.801 268 E CB -0.358 29.264 29.700 -0.129 0.000 0.743 268 E HN 0.740 nan 8.360 nan 0.000 0.453 269 S N -0.674 114.881 115.700 -0.241 0.000 2.577 269 S HA 0.176 4.623 4.470 -0.037 0.000 0.219 269 S C 0.102 174.510 174.600 -0.321 0.000 0.962 269 S CA -0.099 57.955 58.200 -0.244 0.000 0.921 269 S CB -0.236 62.837 63.200 -0.211 0.000 0.789 269 S HN 0.297 nan 8.310 nan 0.000 0.497 270 R N 0.755 120.941 120.500 -0.523 0.000 3.092 270 R HA -0.115 4.202 4.340 -0.037 0.000 0.245 270 R C -0.964 175.115 176.300 -0.369 0.000 0.881 270 R CA 0.655 56.161 56.100 -0.990 0.000 0.614 270 R CB -2.466 27.228 30.300 -1.009 0.000 1.128 270 R HN 0.442 nan 8.270 nan 0.000 0.483 271 S N 0.287 115.974 115.700 -0.021 0.000 2.564 271 S HA 0.733 5.180 4.470 -0.037 0.000 0.274 271 S C -0.239 174.726 174.600 0.608 0.000 1.124 271 S CA -0.805 57.588 58.200 0.322 0.000 0.869 271 S CB 2.386 65.690 63.200 0.174 0.000 1.105 271 S HN 0.287 nan 8.310 nan 0.000 0.472 272 I N 2.014 122.901 120.570 0.528 0.000 2.689 272 I HA 0.579 4.726 4.170 -0.037 0.000 0.299 272 I C -0.961 175.239 176.117 0.139 0.000 1.059 272 I CA -0.741 60.781 61.300 0.370 0.000 1.055 272 I CB 1.910 40.026 38.000 0.194 0.000 1.243 272 I HN 0.528 nan 8.210 nan 0.000 0.425 273 I N 4.854 125.274 120.570 -0.250 0.000 2.569 273 I HA 0.486 4.634 4.170 -0.037 0.000 0.296 273 I C -1.234 174.762 176.117 -0.202 0.000 1.028 273 I CA -0.193 60.902 61.300 -0.342 0.000 1.082 273 I CB 1.825 39.370 38.000 -0.758 0.000 1.264 273 I HN 0.858 nan 8.210 nan 0.000 0.429 274 N N 2.781 121.393 118.700 -0.147 0.000 2.396 274 N HA 0.582 5.299 4.740 -0.037 0.000 0.275 274 N C -1.580 173.867 175.510 -0.104 0.000 1.218 274 N CA -0.574 52.395 53.050 -0.135 0.000 0.812 274 N CB 2.135 40.520 38.487 -0.171 0.000 1.592 274 N HN 0.368 nan 8.380 nan 0.000 0.480 275 S N -0.378 115.266 115.700 -0.094 0.000 2.407 275 S HA 0.246 4.694 4.470 -0.037 0.000 0.166 275 S C 0.104 174.647 174.600 -0.095 0.000 1.445 275 S CA -0.696 57.451 58.200 -0.088 0.000 1.260 275 S CB -0.861 62.309 63.200 -0.050 0.000 1.401 275 S HN 0.684 nan 8.310 nan 0.000 0.379 276 C N 1.071 120.305 119.300 -0.110 0.000 2.453 276 C HA 0.370 4.808 4.460 -0.037 0.000 0.277 276 C C 2.147 177.096 174.990 -0.069 0.000 1.262 276 C CA 1.154 60.122 59.018 -0.084 0.000 1.718 276 C CB -1.501 26.200 27.740 -0.065 0.000 2.031 276 C HN 1.404 nan 8.230 nan 0.000 0.480 277 G N -0.794 107.927 108.800 -0.132 0.000 2.289 277 G HA2 -0.269 3.669 3.960 -0.037 0.000 0.280 277 G HA3 -0.269 3.669 3.960 -0.037 0.000 0.280 277 G C 0.272 175.160 174.900 -0.020 0.000 1.089 277 G CA -0.020 44.978 45.100 -0.170 0.000 0.939 277 G HN 0.647 nan 8.290 nan 0.000 0.499 278 F N -1.586 118.364 119.950 -0.000 0.000 3.067 278 F HA -0.269 4.233 4.527 -0.042 0.000 0.279 278 F C 1.310 177.115 175.800 0.009 0.000 0.945 278 F CA 0.373 58.379 58.000 0.011 0.000 0.948 278 F CB -1.525 37.487 39.000 0.020 0.000 0.898 278 F HN 0.750 nan 8.300 nan 0.000 0.746 279 N N 2.524 121.325 118.700 0.168 0.000 2.454 279 N HA 0.233 4.951 4.740 -0.037 0.000 0.260 279 N C -0.379 175.186 175.510 0.091 0.000 1.218 279 N CA 0.657 53.766 53.050 0.098 0.000 0.904 279 N CB 1.149 39.666 38.487 0.050 0.000 1.065 279 N HN 0.709 nan 8.380 nan 0.000 0.462 280 N N 0.042 118.782 118.700 0.067 0.000 3.171 280 N HA 0.127 4.845 4.740 -0.037 0.000 0.239 280 N C -0.027 175.505 175.510 0.037 0.000 1.275 280 N CA -0.809 52.269 53.050 0.047 0.000 0.920 280 N CB 0.770 39.278 38.487 0.035 0.000 1.554 280 N HN 0.298 nan 8.380 nan 0.000 0.504 281 M N 0.677 120.294 119.600 0.029 0.000 2.557 281 M HA 0.178 4.636 4.480 -0.037 0.000 0.259 281 M C 0.782 177.100 176.300 0.030 0.000 1.086 281 M CA 1.251 56.567 55.300 0.027 0.000 1.096 281 M CB -1.084 31.529 32.600 0.022 0.000 1.424 281 M HN 0.926 nan 8.290 nan 0.000 0.488 282 G N -0.370 108.449 108.800 0.032 0.000 2.662 282 G HA2 -0.198 3.740 3.960 -0.037 0.000 0.686 282 G HA3 -0.198 3.740 3.960 -0.037 0.000 0.686 282 G C 0.062 174.995 174.900 0.055 0.000 1.271 282 G CA -0.573 44.553 45.100 0.043 0.000 0.816 282 G HN 0.266 nan 8.290 nan 0.000 0.608 283 C N 0.021 119.377 119.300 0.092 0.000 2.393 283 C HA -0.053 4.385 4.460 -0.037 0.000 0.276 283 C C 2.571 177.606 174.990 0.075 0.000 1.215 283 C CA 2.573 61.651 59.018 0.099 0.000 1.743 283 C CB -1.355 26.497 27.740 0.187 0.000 2.044 283 C HN 0.825 nan 8.230 nan 0.000 0.464 284 D N 0.157 120.618 120.400 0.103 0.000 2.092 284 D HA -0.140 4.478 4.640 -0.037 0.000 0.193 284 D C 2.169 178.489 176.300 0.033 0.000 0.994 284 D CA 1.511 55.554 54.000 0.071 0.000 0.828 284 D CB -0.392 40.464 40.800 0.093 0.000 0.963 284 D HN 0.464 nan 8.370 nan 0.000 0.450 285 K N 0.612 121.032 120.400 0.032 0.000 2.026 285 K HA -0.078 4.219 4.320 -0.037 0.000 0.208 285 K C 1.828 178.428 176.600 0.000 0.000 1.048 285 K CA 0.908 57.204 56.287 0.015 0.000 0.929 285 K CB -0.542 31.969 32.500 0.018 0.000 0.713 285 K HN 0.004 nan 8.250 nan 0.000 0.439 286 V N 0.733 120.649 119.914 0.004 0.000 2.407 286 V HA -0.253 3.845 4.120 -0.037 0.000 0.248 286 V C 2.098 178.176 176.094 -0.027 0.000 1.055 286 V CA 2.326 64.620 62.300 -0.009 0.000 1.049 286 V CB -0.815 31.006 31.823 -0.002 0.000 0.662 286 V HN 0.467 nan 8.190 nan 0.000 0.455 287 T N -0.421 114.120 114.554 -0.021 0.000 2.720 287 T HA -0.244 4.084 4.350 -0.037 0.000 0.268 287 T C 1.925 176.545 174.700 -0.134 0.000 1.037 287 T CA 1.865 63.931 62.100 -0.057 0.000 1.144 287 T CB -0.230 68.633 68.868 -0.008 0.000 0.864 287 T HN 0.530 nan 8.240 nan 0.000 0.444 288 E N 1.627 121.778 120.200 -0.080 0.000 2.085 288 E HA -0.146 4.182 4.350 -0.037 0.000 0.194 288 E C 2.087 178.641 176.600 -0.077 0.000 0.994 288 E CA 1.277 57.629 56.400 -0.080 0.000 0.801 288 E CB -0.345 29.333 29.700 -0.036 0.000 0.743 288 E HN 0.307 nan 8.360 nan 0.000 0.453 289 N N 0.002 118.670 118.700 -0.054 0.000 2.120 289 N HA -0.151 4.566 4.740 -0.037 0.000 0.188 289 N C 1.698 177.192 175.510 -0.027 0.000 1.024 289 N CA 1.144 54.173 53.050 -0.036 0.000 0.852 289 N CB -0.482 37.987 38.487 -0.030 0.000 1.003 289 N HN 0.218 nan 8.380 nan 0.000 0.424 290 L N 1.341 122.530 121.223 -0.057 0.000 2.093 290 L HA 0.060 4.378 4.340 -0.037 0.000 0.208 290 L C 1.973 178.791 176.870 -0.086 0.000 1.085 290 L CA 1.057 55.881 54.840 -0.027 0.000 0.755 290 L CB -0.588 41.448 42.059 -0.038 0.000 0.904 290 L HN 0.094 nan 8.230 nan 0.000 0.435 291 I N -0.941 119.468 120.570 -0.269 0.000 2.118 291 I HA -0.379 3.769 4.170 -0.037 0.000 0.241 291 I C 2.381 178.437 176.117 -0.102 0.000 1.070 291 I CA 1.667 62.783 61.300 -0.307 0.000 1.327 291 I CB -0.343 37.454 38.000 -0.340 0.000 1.034 291 I HN 0.265 nan 8.210 nan 0.000 0.405 292 L N -0.495 120.696 121.223 -0.053 0.000 2.083 292 L HA -0.238 4.079 4.340 -0.037 0.000 0.209 292 L C 2.569 179.430 176.870 -0.015 0.000 1.083 292 L CA 1.262 56.093 54.840 -0.015 0.000 0.752 292 L CB -0.673 41.381 42.059 -0.008 0.000 0.899 292 L HN 0.235 nan 8.230 nan 0.000 0.433 293 F N 0.973 120.853 119.950 -0.117 0.000 2.095 293 F HA -0.229 4.275 4.527 -0.038 0.000 0.298 293 F C 2.723 178.429 175.800 -0.156 0.000 1.104 293 F CA 1.504 59.431 58.000 -0.121 0.000 1.232 293 F CB -0.243 38.685 39.000 -0.119 0.000 0.987 293 F HN -0.111 nan 8.300 nan 0.000 0.475 294 R N 1.099 121.311 120.500 -0.480 0.000 2.105 294 R HA -0.134 4.184 4.340 -0.037 0.000 0.239 294 R C 2.149 178.121 176.300 -0.547 0.000 1.135 294 R CA 1.627 57.265 56.100 -0.771 0.000 0.967 294 R CB -0.820 28.843 30.300 -1.063 0.000 0.861 294 R HN 0.421 nan 8.270 nan 0.000 0.442 295 K N 0.259 120.536 120.400 -0.205 0.000 2.057 295 K HA -0.069 4.228 4.320 -0.037 0.000 0.206 295 K C 2.235 178.780 176.600 -0.092 0.000 1.050 295 K CA 1.041 57.350 56.287 0.038 0.000 0.935 295 K CB -0.152 32.415 32.500 0.112 0.000 0.715 295 K HN 0.137 nan 8.250 nan 0.000 0.439 296 R N 1.086 121.479 120.500 -0.178 0.000 2.105 296 R HA -0.193 4.124 4.340 -0.037 0.000 0.239 296 R C 2.487 178.629 176.300 -0.263 0.000 1.135 296 R CA 1.505 57.496 56.100 -0.181 0.000 0.967 296 R CB -0.242 29.967 30.300 -0.150 0.000 0.861 296 R HN 0.356 nan 8.270 nan 0.000 0.442 297 Q N 1.199 120.708 119.800 -0.486 0.000 2.170 297 Q HA -0.180 4.138 4.340 -0.037 0.000 0.203 297 Q C 1.353 177.217 176.000 -0.227 0.000 0.976 297 Q CA 1.455 56.974 55.803 -0.473 0.000 0.858 297 Q CB 0.145 28.425 28.738 -0.764 0.000 0.907 297 Q HN 0.423 nan 8.270 nan 0.000 0.433 298 E N 0.105 120.213 120.200 -0.153 0.000 2.409 298 E HA -0.173 4.155 4.350 -0.037 0.000 0.198 298 E C 0.911 177.488 176.600 -0.038 0.000 1.024 298 E CA 1.189 57.559 56.400 -0.049 0.000 0.861 298 E CB 0.149 29.870 29.700 0.036 0.000 0.788 298 E HN 0.612 nan 8.360 nan 0.000 0.521 299 E N 0.273 120.439 120.200 -0.057 0.000 2.676 299 E HA 0.063 4.391 4.350 -0.037 0.000 0.222 299 E C -0.151 176.421 176.600 -0.046 0.000 0.968 299 E CA -0.162 56.215 56.400 -0.037 0.000 1.090 299 E CB 0.425 30.110 29.700 -0.025 0.000 1.066 299 E HN -0.132 nan 8.360 nan 0.000 0.496 300 D N 1.975 122.331 120.400 -0.074 0.000 2.441 300 D HA 0.141 4.759 4.640 -0.037 0.000 0.231 300 D C 0.514 176.771 176.300 -0.072 0.000 1.073 300 D CA -0.380 53.573 54.000 -0.079 0.000 0.850 300 D CB 1.642 42.375 40.800 -0.112 0.000 1.062 300 D HN -0.042 nan 8.370 nan 0.000 0.524 301 K N 2.850 123.223 120.400 -0.046 0.000 2.152 301 K HA -0.058 4.239 4.320 -0.037 0.000 0.206 301 K C 1.649 178.236 176.600 -0.021 0.000 1.048 301 K CA 0.914 57.188 56.287 -0.023 0.000 0.933 301 K CB 0.219 32.714 32.500 -0.009 0.000 0.721 301 K HN 0.489 nan 8.250 nan 0.000 0.447 302 L N 0.586 121.765 121.223 -0.074 0.000 2.478 302 L HA -0.063 4.254 4.340 -0.037 0.000 0.223 302 L C 1.662 178.409 176.870 -0.205 0.000 1.140 302 L CA 0.354 55.131 54.840 -0.105 0.000 0.842 302 L CB 0.015 41.937 42.059 -0.227 0.000 0.953 302 L HN 0.192 nan 8.230 nan 0.000 0.452 303 L N -1.133 119.986 121.223 -0.173 0.000 2.554 303 L HA 0.107 4.424 4.340 -0.037 0.000 0.225 303 L C 1.240 178.191 176.870 0.136 0.000 1.104 303 L CA -0.238 54.474 54.840 -0.212 0.000 0.866 303 L CB 0.052 42.022 42.059 -0.148 0.000 1.047 303 L HN 0.205 nan 8.230 nan 0.000 0.468 304 S N 0.362 116.152 115.700 0.150 0.000 2.560 304 S HA 0.087 4.535 4.470 -0.037 0.000 0.284 304 S C 0.701 175.422 174.600 0.202 0.000 1.327 304 S CA -0.430 57.850 58.200 0.134 0.000 1.055 304 S CB 0.907 64.142 63.200 0.059 0.000 0.868 304 S HN 0.355 nan 8.310 nan 0.000 0.506 305 K N -0.698 119.757 120.400 0.091 0.000 3.529 305 K HA -0.202 4.095 4.320 -0.037 0.000 0.313 305 K C -0.197 176.394 176.600 -0.016 0.000 1.316 305 K CA 1.430 57.721 56.287 0.006 0.000 0.988 305 K CB -1.732 30.739 32.500 -0.048 0.000 1.252 305 K HN 0.825 nan 8.250 nan 0.000 0.438 306 H N 0.682 119.791 119.070 0.064 0.000 2.652 306 H HA 0.184 4.717 4.556 -0.038 0.000 0.349 306 H C 0.510 175.913 175.328 0.126 0.000 1.099 306 H CA -0.107 56.017 56.048 0.125 0.000 1.417 306 H CB 0.758 30.617 29.762 0.162 0.000 1.457 306 H HN -0.034 nan 8.280 nan 0.000 0.568 307 I N 3.782 124.502 120.570 0.249 0.000 2.359 307 I HA 0.090 4.237 4.170 -0.037 0.000 0.294 307 I C 0.130 176.376 176.117 0.214 0.000 0.987 307 I CA -0.586 60.818 61.300 0.174 0.000 1.225 307 I CB 1.558 39.595 38.000 0.062 0.000 1.366 307 I HN 0.216 nan 8.210 nan 0.000 0.466 308 V N 5.793 125.752 119.914 0.076 0.000 2.350 308 V HA 0.589 4.687 4.120 -0.037 0.000 0.285 308 V C 0.664 176.605 176.094 -0.256 0.000 1.014 308 V CA -0.598 61.667 62.300 -0.057 0.000 0.831 308 V CB 1.303 33.059 31.823 -0.112 0.000 1.000 308 V HN 0.912 nan 8.190 nan 0.000 0.433 309 G N 3.276 111.772 108.800 -0.507 0.000 2.451 309 G HA2 0.621 4.558 3.960 -0.037 0.000 0.303 309 G HA3 0.621 4.558 3.960 -0.037 0.000 0.303 309 G C -0.966 173.628 174.900 -0.510 0.000 1.166 309 G CA -0.488 43.895 45.100 -1.196 0.000 0.884 309 G HN 0.543 nan 8.290 nan 0.000 0.514 310 V N 0.253 119.945 119.914 -0.371 0.000 2.531 310 V HA 0.504 4.601 4.120 -0.037 0.000 0.301 310 V C 0.098 176.178 176.094 -0.024 0.000 1.034 310 V CA -0.823 61.399 62.300 -0.130 0.000 0.865 310 V CB 1.632 33.404 31.823 -0.084 0.000 0.995 310 V HN 0.747 nan 8.190 nan 0.000 0.424 311 S N 5.630 121.341 115.700 0.018 0.000 2.457 311 S HA 0.735 5.183 4.470 -0.037 0.000 0.289 311 S C -0.463 174.127 174.600 -0.017 0.000 1.163 311 S CA -0.570 57.661 58.200 0.052 0.000 1.078 311 S CB 0.329 63.580 63.200 0.084 0.000 0.987 311 S HN 0.657 nan 8.310 nan 0.000 0.482 312 I N 2.202 122.760 120.570 -0.019 0.000 2.433 312 I HA 0.944 5.091 4.170 -0.037 0.000 0.292 312 I C 0.134 176.184 176.117 -0.112 0.000 1.001 312 I CA -0.866 60.397 61.300 -0.062 0.000 1.119 312 I CB 1.747 39.739 38.000 -0.013 0.000 1.289 312 I HN 0.648 nan 8.210 nan 0.000 0.438 313 G N 4.540 113.208 108.800 -0.220 0.000 2.574 313 G HA2 0.462 4.399 3.960 -0.037 0.000 0.299 313 G HA3 0.462 4.399 3.960 -0.037 0.000 0.299 313 G C -1.301 173.517 174.900 -0.137 0.000 1.298 313 G CA -1.095 43.833 45.100 -0.286 0.000 0.952 313 G HN 0.956 nan 8.290 nan 0.000 0.477 314 K N 0.483 120.881 120.400 -0.003 0.000 2.382 314 K HA 0.109 4.406 4.320 -0.037 0.000 0.275 314 K C -0.033 176.627 176.600 0.099 0.000 1.009 314 K CA -0.258 56.067 56.287 0.064 0.000 0.970 314 K CB 0.743 33.306 32.500 0.105 0.000 0.934 314 K HN 0.413 nan 8.250 nan 0.000 0.479 315 N N 1.826 120.570 118.700 0.073 0.000 2.479 315 N HA -0.053 4.664 4.740 -0.037 0.000 0.257 315 N C 0.710 176.287 175.510 0.110 0.000 1.232 315 N CA -0.104 52.998 53.050 0.087 0.000 0.920 315 N CB 0.914 39.426 38.487 0.043 0.000 1.105 315 N HN 0.643 nan 8.380 nan 0.000 0.444 316 K N 1.351 121.823 120.400 0.120 0.000 2.057 316 K HA -0.204 4.094 4.320 -0.037 0.000 0.207 316 K C 0.568 177.202 176.600 0.057 0.000 1.049 316 K CA 1.401 57.745 56.287 0.093 0.000 0.931 316 K CB 0.103 32.647 32.500 0.074 0.000 0.714 316 K HN 0.575 nan 8.250 nan 0.000 0.440 317 D N 0.697 121.124 120.400 0.046 0.000 2.117 317 D HA -0.072 4.546 4.640 -0.037 0.000 0.197 317 D C 0.095 176.412 176.300 0.028 0.000 0.987 317 D CA 0.797 54.815 54.000 0.029 0.000 0.829 317 D CB -0.224 40.589 40.800 0.020 0.000 0.961 317 D HN 0.159 nan 8.370 nan 0.000 0.460 318 T N 0.428 115.002 114.554 0.033 0.000 2.928 318 T HA 0.009 4.336 4.350 -0.037 0.000 0.305 318 T C 1.519 176.238 174.700 0.031 0.000 1.035 318 T CA -0.261 61.856 62.100 0.027 0.000 1.145 318 T CB 2.078 70.964 68.868 0.031 0.000 0.963 318 T HN -0.177 nan 8.240 nan 0.000 0.545 319 V N 2.810 122.738 119.914 0.024 0.000 2.343 319 V HA -0.051 4.047 4.120 -0.037 0.000 0.247 319 V C 0.891 177.002 176.094 0.029 0.000 1.051 319 V CA 1.671 63.986 62.300 0.024 0.000 1.036 319 V CB -0.192 31.642 31.823 0.018 0.000 0.654 319 V HN 0.852 nan 8.190 nan 0.000 0.451 320 N N -0.655 118.062 118.700 0.028 0.000 2.372 320 N HA 0.260 4.978 4.740 -0.037 0.000 0.285 320 N C 0.312 175.846 175.510 0.039 0.000 1.008 320 N CA -0.136 52.934 53.050 0.032 0.000 0.880 320 N CB 1.374 39.877 38.487 0.028 0.000 1.239 320 N HN 0.289 nan 8.380 nan 0.000 0.484 321 I N 3.472 124.070 120.570 0.046 0.000 2.286 321 I HA -0.140 4.008 4.170 -0.037 0.000 0.245 321 I C 0.990 177.139 176.117 0.052 0.000 1.104 321 I CA 0.935 62.268 61.300 0.054 0.000 1.397 321 I CB 0.230 38.267 38.000 0.062 0.000 1.072 321 I HN 0.387 nan 8.210 nan 0.000 0.417 322 V N 1.735 121.678 119.914 0.049 0.000 2.332 322 V HA -0.305 3.792 4.120 -0.037 0.000 0.248 322 V C 2.077 178.205 176.094 0.057 0.000 1.055 322 V CA 2.257 64.587 62.300 0.051 0.000 1.038 322 V CB -0.923 30.927 31.823 0.045 0.000 0.651 322 V HN 0.494 nan 8.190 nan 0.000 0.450 323 D N -0.168 120.264 120.400 0.053 0.000 2.117 323 D HA -0.166 4.452 4.640 -0.037 0.000 0.197 323 D C 1.876 178.225 176.300 0.081 0.000 0.987 323 D CA 1.380 55.416 54.000 0.060 0.000 0.829 323 D CB -0.367 40.456 40.800 0.039 0.000 0.961 323 D HN 0.401 nan 8.370 nan 0.000 0.460 324 D N 0.288 120.728 120.400 0.067 0.000 2.117 324 D HA -0.066 4.552 4.640 -0.037 0.000 0.197 324 D C 2.356 178.723 176.300 0.111 0.000 0.987 324 D CA 0.414 54.462 54.000 0.081 0.000 0.829 324 D CB -0.207 40.624 40.800 0.051 0.000 0.961 324 D HN 0.218 nan 8.370 nan 0.000 0.460 325 L N 0.326 121.598 121.223 0.082 0.000 2.056 325 L HA -0.114 4.204 4.340 -0.037 0.000 0.207 325 L C 2.312 179.231 176.870 0.082 0.000 1.078 325 L CA 1.025 55.908 54.840 0.071 0.000 0.749 325 L CB -0.413 41.680 42.059 0.056 0.000 0.901 325 L HN -0.043 nan 8.230 nan 0.000 0.433 326 K N -0.468 119.987 120.400 0.091 0.000 2.057 326 K HA -0.233 4.064 4.320 -0.037 0.000 0.207 326 K C 2.195 178.856 176.600 0.102 0.000 1.049 326 K CA 1.700 58.037 56.287 0.084 0.000 0.931 326 K CB -0.345 32.205 32.500 0.085 0.000 0.714 326 K HN 0.166 nan 8.250 nan 0.000 0.440 327 Y N 1.190 121.504 120.300 0.024 0.000 2.181 327 Y HA -0.297 4.266 4.550 0.022 0.000 0.288 327 Y C 2.280 178.197 175.900 0.029 0.000 1.146 327 Y CA 1.136 59.251 58.100 0.025 0.000 1.164 327 Y CB -0.359 38.113 38.460 0.021 0.000 0.982 327 Y HN 0.062 nan 8.280 nan 0.000 0.515 328 C N 0.145 119.490 119.300 0.075 0.000 2.429 328 C HA -0.171 4.267 4.460 -0.037 0.000 0.277 328 C C 2.777 177.738 174.990 -0.049 0.000 1.262 328 C CA 1.170 60.186 59.018 -0.003 0.000 1.733 328 C CB -1.348 26.422 27.740 0.050 0.000 2.010 328 C HN 0.590 nan 8.230 nan 0.000 0.483 329 I N 1.403 121.964 120.570 -0.015 0.000 2.226 329 I HA -0.211 3.937 4.170 -0.037 0.000 0.245 329 I C 2.060 178.161 176.117 -0.027 0.000 1.100 329 I CA 1.733 63.033 61.300 -0.001 0.000 1.374 329 I CB -0.663 37.351 38.000 0.022 0.000 1.057 329 I HN 0.493 nan 8.210 nan 0.000 0.413 330 N N 0.359 119.011 118.700 -0.080 0.000 2.223 330 N HA -0.154 4.564 4.740 -0.037 0.000 0.185 330 N C 1.847 177.276 175.510 -0.135 0.000 1.016 330 N CA 0.804 53.791 53.050 -0.105 0.000 0.863 330 N CB 0.133 38.550 38.487 -0.117 0.000 0.983 330 N HN 0.199 nan 8.380 nan 0.000 0.429 331 K N 0.521 120.795 120.400 -0.209 0.000 2.067 331 K HA 0.111 4.409 4.320 -0.037 0.000 0.203 331 K C 1.669 178.304 176.600 0.060 0.000 1.048 331 K CA 0.669 56.874 56.287 -0.137 0.000 0.954 331 K CB 0.119 32.455 32.500 -0.273 0.000 0.737 331 K HN 0.218 nan 8.250 nan 0.000 0.444 332 I N -0.230 120.379 120.570 0.064 0.000 4.181 332 I HA 0.039 4.186 4.170 -0.037 0.000 0.331 332 I C 1.697 177.917 176.117 0.172 0.000 1.312 332 I CA 0.162 61.579 61.300 0.194 0.000 1.146 332 I CB 0.336 38.399 38.000 0.106 0.000 1.074 332 I HN 0.084 nan 8.210 nan 0.000 0.402 333 G N 0.958 109.808 108.800 0.083 0.000 2.469 333 G HA2 -0.257 3.681 3.960 -0.037 0.000 0.220 333 G HA3 -0.257 3.681 3.960 -0.037 0.000 0.220 333 G C 1.642 176.649 174.900 0.178 0.000 1.136 333 G CA 0.501 45.667 45.100 0.111 0.000 0.759 333 G HN 0.304 nan 8.290 nan 0.000 0.562 334 R N -0.939 119.532 120.500 -0.049 0.000 2.193 334 R HA -0.050 4.268 4.340 -0.037 0.000 0.229 334 R C 1.239 177.372 176.300 -0.278 0.000 1.110 334 R CA 1.030 56.962 56.100 -0.280 0.000 0.988 334 R CB -0.194 29.573 30.300 -0.887 0.000 0.871 334 R HN 0.614 nan 8.270 nan 0.000 0.458 335 Y N -1.310 119.099 120.300 0.183 0.000 2.481 335 Y HA 0.399 4.925 4.550 -0.041 0.000 0.247 335 Y C 0.512 176.435 175.900 0.037 0.000 1.151 335 Y CA -0.632 57.525 58.100 0.094 0.000 1.238 335 Y CB 0.813 39.304 38.460 0.051 0.000 1.179 335 Y HN -0.080 nan 8.280 nan 0.000 0.524 336 A N 0.116 123.007 122.820 0.118 0.000 2.324 336 A HA 0.389 4.687 4.320 -0.037 0.000 0.330 336 A C 0.161 177.698 177.584 -0.079 0.000 1.165 336 A CA -0.545 51.487 52.037 -0.009 0.000 0.813 336 A CB 0.760 19.732 19.000 -0.046 0.000 1.197 336 A HN 0.203 nan 8.150 nan 0.000 0.484 337 D N -0.238 120.082 120.400 -0.133 0.000 2.240 337 D HA 0.106 4.723 4.640 -0.037 0.000 0.206 337 D C -0.150 176.075 176.300 -0.124 0.000 0.963 337 D CA 1.888 55.807 54.000 -0.135 0.000 0.863 337 D CB 0.121 40.867 40.800 -0.091 0.000 0.973 337 D HN 0.661 nan 8.370 nan 0.000 0.501 338 Y N -1.216 118.959 120.300 -0.209 0.000 2.638 338 Y HA 0.535 5.061 4.550 -0.039 0.000 0.335 338 Y C -1.601 174.146 175.900 -0.255 0.000 1.155 338 Y CA -1.479 56.399 58.100 -0.371 0.000 1.046 338 Y CB 0.978 39.013 38.460 -0.710 0.000 1.303 338 Y HN -0.364 nan 8.280 nan 0.000 0.460 339 I N 2.614 123.173 120.570 -0.018 0.000 2.433 339 I HA 0.683 4.831 4.170 -0.037 0.000 0.292 339 I C -0.511 175.694 176.117 0.146 0.000 1.001 339 I CA -1.089 60.226 61.300 0.026 0.000 1.119 339 I CB 1.449 39.441 38.000 -0.013 0.000 1.289 339 I HN 0.931 nan 8.210 nan 0.000 0.438 340 A N 7.701 130.646 122.820 0.208 0.000 2.273 340 A HA 0.702 5.000 4.320 -0.037 0.000 0.315 340 A C -0.401 177.278 177.584 0.158 0.000 1.256 340 A CA -0.474 51.720 52.037 0.261 0.000 0.851 340 A CB 0.441 19.660 19.000 0.364 0.000 1.172 340 A HN 0.646 nan 8.150 nan 0.000 0.508 341 I N 3.192 123.850 120.570 0.147 0.000 2.312 341 I HA 0.162 4.310 4.170 -0.037 0.000 0.291 341 I C 0.078 176.270 176.117 0.125 0.000 1.031 341 I CA -0.244 61.122 61.300 0.110 0.000 1.293 341 I CB 0.933 38.994 38.000 0.102 0.000 1.403 341 I HN 0.791 nan 8.210 nan 0.000 0.484 342 N N 6.513 125.283 118.700 0.117 0.000 2.372 342 N HA 0.378 5.096 4.740 -0.037 0.000 0.285 342 N C -0.219 175.394 175.510 0.172 0.000 1.008 342 N CA -0.794 52.349 53.050 0.154 0.000 0.880 342 N CB 1.911 40.511 38.487 0.187 0.000 1.239 342 N HN 0.300 nan 8.380 nan 0.000 0.484 343 V N 0.406 120.414 119.914 0.157 0.000 3.176 343 V HA 0.287 4.384 4.120 -0.037 0.000 0.332 343 V C 0.748 176.926 176.094 0.139 0.000 1.414 343 V CA 0.320 62.709 62.300 0.148 0.000 1.133 343 V CB -0.684 31.208 31.823 0.115 0.000 1.088 343 V HN 0.678 nan 8.190 nan 0.000 0.473 344 S N -1.085 114.708 115.700 0.155 0.000 2.511 344 S HA 0.154 4.602 4.470 -0.037 0.000 0.214 344 S C 1.098 175.755 174.600 0.095 0.000 0.997 344 S CA 0.493 58.769 58.200 0.127 0.000 0.908 344 S CB 0.132 63.417 63.200 0.142 0.000 0.803 344 S HN 0.561 nan 8.310 nan 0.000 0.504 345 S N 4.543 120.305 115.700 0.103 0.000 2.549 345 S HA 0.258 4.706 4.470 -0.037 0.000 0.286 345 S C -2.443 172.110 174.600 -0.078 0.000 1.314 345 S CA -1.238 56.952 58.200 -0.018 0.000 1.062 345 S CB 0.245 63.340 63.200 -0.175 0.000 0.865 345 S HN 0.224 nan 8.310 nan 0.000 0.498 346 P HA 0.281 nan 4.420 nan 0.000 0.271 346 P C -0.583 176.615 177.300 -0.171 0.000 1.218 346 P CA 0.008 63.049 63.100 -0.098 0.000 0.780 346 P CB 0.304 31.960 31.700 -0.072 0.000 0.901 347 N N -2.011 116.600 118.700 -0.148 0.000 2.997 347 N HA -0.099 4.618 4.740 -0.037 0.000 0.214 347 N C -0.283 175.087 175.510 -0.234 0.000 0.904 347 N CA 1.458 54.397 53.050 -0.185 0.000 1.021 347 N CB -2.549 35.802 38.487 -0.227 0.000 1.040 347 N HN 0.673 nan 8.380 nan 0.000 0.573 348 T N -2.146 112.275 114.554 -0.222 0.000 2.881 348 T HA 0.623 4.951 4.350 -0.037 0.000 0.290 348 T C -3.134 171.532 174.700 -0.058 0.000 1.000 348 T CA -1.741 60.274 62.100 -0.141 0.000 0.978 348 T CB 3.605 72.385 68.868 -0.147 0.000 0.997 348 T HN -0.104 nan 8.240 nan 0.000 0.443 349 P HA 0.379 nan 4.420 nan 0.000 0.268 349 P C -0.015 177.290 177.300 0.009 0.000 1.205 349 P CA 0.194 63.289 63.100 -0.008 0.000 0.771 349 P CB 0.776 32.477 31.700 0.001 0.000 0.858 350 G N 2.510 111.315 108.800 0.009 0.000 2.590 350 G HA2 0.402 4.340 3.960 -0.037 0.000 0.310 350 G HA3 0.402 4.340 3.960 -0.037 0.000 0.310 350 G C 0.675 175.576 174.900 0.000 0.000 1.347 350 G CA -0.797 44.303 45.100 -0.000 0.000 0.963 350 G HN 0.495 nan 8.290 nan 0.000 0.494 351 L N 0.844 122.063 121.223 -0.007 0.000 2.083 351 L HA 0.332 4.650 4.340 -0.037 0.000 0.209 351 L C 0.972 177.830 176.870 -0.020 0.000 1.083 351 L CA 0.984 55.813 54.840 -0.019 0.000 0.752 351 L CB -0.605 41.442 42.059 -0.020 0.000 0.899 351 L HN 0.282 nan 8.230 nan 0.000 0.433 352 R N 1.560 122.060 120.500 -0.000 0.000 2.343 352 R HA 0.328 4.646 4.340 -0.037 0.000 0.320 352 R C -0.977 175.345 176.300 0.036 0.000 0.956 352 R CA -0.555 55.555 56.100 0.017 0.000 0.836 352 R CB 0.600 30.916 30.300 0.026 0.000 1.151 352 R HN 0.249 nan 8.270 nan 0.000 0.450 353 D N 2.152 122.586 120.400 0.056 0.000 2.443 353 D HA -0.009 4.609 4.640 -0.037 0.000 0.239 353 D C -0.121 176.219 176.300 0.067 0.000 1.136 353 D CA 0.148 54.190 54.000 0.070 0.000 0.879 353 D CB 0.401 41.267 40.800 0.110 0.000 1.195 353 D HN 0.255 nan 8.370 nan 0.000 0.443 354 N N 1.293 120.027 118.700 0.057 0.000 2.492 354 N HA 0.024 4.742 4.740 -0.037 0.000 0.260 354 N C 0.033 175.579 175.510 0.059 0.000 1.215 354 N CA 0.056 53.137 53.050 0.052 0.000 0.923 354 N CB 0.327 38.838 38.487 0.041 0.000 1.092 354 N HN 0.367 nan 8.380 nan 0.000 0.448 355 Q N -0.020 119.815 119.800 0.058 0.000 2.943 355 Q HA 0.287 4.604 4.340 -0.037 0.000 0.327 355 Q C -0.881 175.150 176.000 0.053 0.000 0.937 355 Q CA -0.553 55.288 55.803 0.064 0.000 0.914 355 Q CB 0.945 29.731 28.738 0.079 0.000 1.339 355 Q HN 0.365 nan 8.270 nan 0.000 0.417 356 E N 1.105 121.331 120.200 0.044 0.000 2.156 356 E HA 0.369 4.696 4.350 -0.037 0.000 0.279 356 E C 0.277 176.898 176.600 0.034 0.000 0.965 356 E CA -0.080 56.340 56.400 0.034 0.000 0.789 356 E CB 1.728 31.446 29.700 0.029 0.000 1.098 356 E HN 0.530 nan 8.360 nan 0.000 0.397 357 A N 4.143 126.981 122.820 0.030 0.000 1.908 357 A HA -0.165 4.132 4.320 -0.037 0.000 0.218 357 A C 1.878 179.479 177.584 0.028 0.000 1.181 357 A CA 2.068 54.123 52.037 0.030 0.000 0.627 357 A CB -0.760 18.253 19.000 0.022 0.000 0.818 357 A HN 0.717 nan 8.150 nan 0.000 0.445 358 G N -0.543 108.271 108.800 0.024 0.000 2.418 358 G HA2 -0.203 3.734 3.960 -0.037 0.000 0.217 358 G HA3 -0.203 3.734 3.960 -0.037 0.000 0.217 358 G C 1.649 176.566 174.900 0.028 0.000 1.158 358 G CA 1.052 46.166 45.100 0.023 0.000 0.771 358 G HN 0.382 nan 8.290 nan 0.000 0.545 359 K N -0.123 120.296 120.400 0.031 0.000 2.057 359 K HA 0.035 4.333 4.320 -0.037 0.000 0.207 359 K C 2.412 179.037 176.600 0.041 0.000 1.049 359 K CA 0.598 56.906 56.287 0.036 0.000 0.931 359 K CB -0.712 31.811 32.500 0.038 0.000 0.714 359 K HN 0.343 nan 8.250 nan 0.000 0.440 360 L N 1.980 123.230 121.223 0.045 0.000 2.027 360 L HA -0.133 4.185 4.340 -0.037 0.000 0.206 360 L C 2.456 179.354 176.870 0.047 0.000 1.074 360 L CA 1.841 56.712 54.840 0.051 0.000 0.745 360 L CB -0.549 41.543 42.059 0.056 0.000 0.898 360 L HN 0.130 nan 8.230 nan 0.000 0.433 361 K N -0.441 119.983 120.400 0.040 0.000 2.044 361 K HA -0.311 3.987 4.320 -0.037 0.000 0.210 361 K C 2.067 178.689 176.600 0.035 0.000 1.049 361 K CA 2.132 58.440 56.287 0.036 0.000 0.927 361 K CB -0.458 32.060 32.500 0.030 0.000 0.713 361 K HN 0.427 nan 8.250 nan 0.000 0.443 362 N N 0.657 119.377 118.700 0.034 0.000 2.166 362 N HA -0.135 4.583 4.740 -0.037 0.000 0.186 362 N C 1.699 177.231 175.510 0.038 0.000 1.019 362 N CA 1.541 54.611 53.050 0.033 0.000 0.856 362 N CB -0.092 38.414 38.487 0.032 0.000 0.993 362 N HN 0.343 nan 8.380 nan 0.000 0.426 363 I N 0.102 120.698 120.570 0.043 0.000 2.163 363 I HA -0.213 3.934 4.170 -0.037 0.000 0.240 363 I C 1.976 178.122 176.117 0.048 0.000 1.081 363 I CA 0.887 62.216 61.300 0.048 0.000 1.353 363 I CB -0.220 37.813 38.000 0.055 0.000 1.054 363 I HN 0.153 nan 8.210 nan 0.000 0.407 364 I N 0.407 121.006 120.570 0.049 0.000 2.208 364 I HA -0.318 3.829 4.170 -0.037 0.000 0.245 364 I C 2.413 178.555 176.117 0.042 0.000 1.097 364 I CA 1.527 62.857 61.300 0.049 0.000 1.363 364 I CB -0.400 37.631 38.000 0.051 0.000 1.051 364 I HN 0.211 nan 8.210 nan 0.000 0.413 365 L N -0.055 121.191 121.223 0.038 0.000 2.093 365 L HA -0.173 4.144 4.340 -0.037 0.000 0.208 365 L C 2.686 179.576 176.870 0.033 0.000 1.085 365 L CA 1.190 56.050 54.840 0.033 0.000 0.755 365 L CB -0.552 41.525 42.059 0.030 0.000 0.904 365 L HN 0.209 nan 8.230 nan 0.000 0.435 366 S N -0.499 115.223 115.700 0.036 0.000 2.382 366 S HA -0.139 4.309 4.470 -0.037 0.000 0.228 366 S C 2.041 176.664 174.600 0.038 0.000 1.027 366 S CA 1.122 59.344 58.200 0.037 0.000 0.991 366 S CB -0.285 62.939 63.200 0.040 0.000 0.823 366 S HN 0.162 nan 8.310 nan 0.000 0.469 367 V N 2.518 122.455 119.914 0.039 0.000 2.307 367 V HA -0.194 3.904 4.120 -0.037 0.000 0.245 367 V C 2.284 178.397 176.094 0.032 0.000 1.045 367 V CA 1.635 63.958 62.300 0.037 0.000 1.024 367 V CB -0.578 31.269 31.823 0.039 0.000 0.651 367 V HN 0.476 nan 8.190 nan 0.000 0.449 368 K N -0.152 120.265 120.400 0.029 0.000 2.097 368 K HA -0.208 4.090 4.320 -0.037 0.000 0.206 368 K C 2.114 178.732 176.600 0.031 0.000 1.049 368 K CA 1.614 57.916 56.287 0.024 0.000 0.933 368 K CB -0.233 32.281 32.500 0.022 0.000 0.717 368 K HN 0.519 nan 8.250 nan 0.000 0.442 369 E N 0.897 121.117 120.200 0.033 0.000 2.077 369 E HA -0.167 4.161 4.350 -0.037 0.000 0.193 369 E C 2.061 178.685 176.600 0.040 0.000 0.989 369 E CA 0.856 57.276 56.400 0.035 0.000 0.800 369 E CB 0.163 29.882 29.700 0.032 0.000 0.746 369 E HN 0.247 nan 8.360 nan 0.000 0.452 370 E N 0.448 120.672 120.200 0.041 0.000 2.077 370 E HA -0.172 4.155 4.350 -0.037 0.000 0.193 370 E C 2.172 178.808 176.600 0.060 0.000 0.989 370 E CA 0.751 57.177 56.400 0.044 0.000 0.800 370 E CB -0.126 29.599 29.700 0.041 0.000 0.746 370 E HN 0.364 nan 8.360 nan 0.000 0.452 371 I N 1.480 122.091 120.570 0.067 0.000 2.226 371 I HA -0.259 3.888 4.170 -0.037 0.000 0.245 371 I C 1.898 178.100 176.117 0.141 0.000 1.100 371 I CA 1.079 62.444 61.300 0.108 0.000 1.374 371 I CB -0.227 37.806 38.000 0.054 0.000 1.057 371 I HN -0.070 nan 8.210 nan 0.000 0.413 372 D N 0.855 121.309 120.400 0.090 0.000 2.117 372 D HA -0.147 4.471 4.640 -0.037 0.000 0.197 372 D C 1.931 178.281 176.300 0.083 0.000 0.987 372 D CA 1.045 55.097 54.000 0.088 0.000 0.829 372 D CB -0.413 40.420 40.800 0.055 0.000 0.961 372 D HN 0.278 nan 8.370 nan 0.000 0.460 373 N N 0.353 119.090 118.700 0.061 0.000 2.166 373 N HA -0.088 4.629 4.740 -0.037 0.000 0.186 373 N C 2.062 177.588 175.510 0.027 0.000 1.019 373 N CA 0.398 53.470 53.050 0.038 0.000 0.856 373 N CB -0.390 38.114 38.487 0.028 0.000 0.993 373 N HN 0.256 nan 8.380 nan 0.000 0.426 374 L N 0.829 122.078 121.223 0.043 0.000 2.046 374 L HA -0.164 4.154 4.340 -0.037 0.000 0.208 374 L C 2.439 179.281 176.870 -0.048 0.000 1.077 374 L CA 1.180 56.009 54.840 -0.018 0.000 0.747 374 L CB -0.348 41.713 42.059 0.004 0.000 0.896 374 L HN 0.143 nan 8.230 nan 0.000 0.432 375 E N 0.633 120.881 120.200 0.080 0.000 2.077 375 E HA -0.228 4.099 4.350 -0.037 0.000 0.193 375 E C 2.097 178.704 176.600 0.012 0.000 0.989 375 E CA 1.435 57.881 56.400 0.078 0.000 0.800 375 E CB 0.079 29.919 29.700 0.233 0.000 0.746 375 E HN 0.276 nan 8.360 nan 0.000 0.452 376 K N -0.072 120.341 120.400 0.023 0.000 2.057 376 K HA -0.100 4.198 4.320 -0.037 0.000 0.207 376 K C 2.061 178.650 176.600 -0.019 0.000 1.049 376 K CA 1.639 57.929 56.287 0.005 0.000 0.931 376 K CB -0.219 32.289 32.500 0.013 0.000 0.714 376 K HN 0.181 nan 8.250 nan 0.000 0.440 377 N N 0.632 119.314 118.700 -0.031 0.000 2.120 377 N HA -0.118 4.599 4.740 -0.037 0.000 0.188 377 N C 0.555 176.027 175.510 -0.063 0.000 1.024 377 N CA 0.369 53.394 53.050 -0.043 0.000 0.852 377 N CB 0.010 38.473 38.487 -0.040 0.000 1.003 377 N HN 0.140 nan 8.380 nan 0.000 0.424 378 N N 1.211 119.853 118.700 -0.096 0.000 2.520 378 N HA 0.033 4.750 4.740 -0.037 0.000 0.273 378 N C 0.876 176.331 175.510 -0.092 0.000 1.155 378 N CA -0.112 52.867 53.050 -0.119 0.000 0.967 378 N CB 1.095 39.463 38.487 -0.198 0.000 1.092 378 N HN 0.204 nan 8.380 nan 0.000 0.457 379 I N -0.022 120.500 120.570 -0.081 0.000 3.251 379 I HA 0.084 4.232 4.170 -0.037 0.000 0.277 379 I C 0.439 176.518 176.117 -0.063 0.000 1.268 379 I CA 0.289 61.550 61.300 -0.064 0.000 1.449 379 I CB 0.134 38.098 38.000 -0.060 0.000 1.083 379 I HN 0.257 nan 8.210 nan 0.000 0.464 380 M N 1.948 121.502 119.600 -0.078 0.000 2.255 380 M HA 0.244 4.701 4.480 -0.037 0.000 0.336 380 M C 0.045 176.345 176.300 -0.001 0.000 1.135 380 M CA -0.060 55.212 55.300 -0.047 0.000 1.145 380 M CB 0.064 32.637 32.600 -0.045 0.000 1.473 380 M HN 0.110 nan 8.290 nan 0.000 0.462 381 N N 1.508 120.262 118.700 0.090 0.000 2.453 381 N HA -0.009 4.709 4.740 -0.037 0.000 0.253 381 N C 0.425 176.001 175.510 0.111 0.000 1.252 381 N CA -0.051 53.074 53.050 0.125 0.000 0.917 381 N CB 0.505 39.109 38.487 0.195 0.000 1.117 381 N HN 0.418 nan 8.380 nan 0.000 0.442 382 D N 0.371 120.820 120.400 0.081 0.000 2.190 382 D HA -0.155 4.462 4.640 -0.037 0.000 0.200 382 D C 0.779 177.107 176.300 0.046 0.000 0.992 382 D CA 1.158 55.227 54.000 0.115 0.000 0.854 382 D CB 0.002 40.950 40.800 0.247 0.000 0.936 382 D HN 0.660 nan 8.370 nan 0.000 0.462 415 L N -1.107 120.037 121.223 -0.131 0.000 2.600 415 L HA 0.473 4.790 4.340 -0.037 0.000 0.213 415 L C -0.045 176.515 176.870 -0.516 0.000 1.045 415 L CA 0.942 55.532 54.840 -0.418 0.000 0.863 415 L CB 0.222 41.876 42.059 -0.676 0.000 1.189 415 L HN 0.101 nan 8.230 nan 0.000 0.484 416 W N 0.848 122.132 121.300 -0.028 0.000 2.247 416 W HA 0.204 4.839 4.660 -0.041 0.000 0.394 416 W C -0.076 176.485 176.519 0.071 0.000 0.939 416 W CA -0.842 56.484 57.345 -0.032 0.000 1.548 416 W CB 0.025 29.458 29.460 -0.045 0.000 1.610 416 W HN 0.012 nan 8.180 nan 0.000 0.336 417 F N 6.286 126.272 119.950 0.061 0.000 2.705 417 F HA 0.088 4.592 4.527 -0.039 0.000 0.355 417 F C 0.286 176.198 175.800 0.186 0.000 1.172 417 F CA -0.953 57.118 58.000 0.118 0.000 1.332 417 F CB -1.306 37.816 39.000 0.203 0.000 1.621 417 F HN 0.275 nan 8.300 nan 0.000 0.605 418 N N -1.458 117.346 118.700 0.173 0.000 3.512 418 N HA 0.310 5.028 4.740 -0.037 0.000 0.360 418 N C 0.587 176.113 175.510 0.026 0.000 1.593 418 N CA -0.237 52.849 53.050 0.059 0.000 0.672 418 N CB 0.130 38.667 38.487 0.084 0.000 2.105 418 N HN -0.135 nan 8.380 nan 0.000 0.645 419 T N -0.716 113.845 114.554 0.012 0.000 2.953 419 T HA 0.003 4.330 4.350 -0.037 0.000 0.247 419 T C 1.538 176.223 174.700 -0.024 0.000 1.029 419 T CA 2.079 64.178 62.100 -0.001 0.000 1.144 419 T CB -0.696 68.178 68.868 0.011 0.000 0.870 419 T HN 0.797 nan 8.240 nan 0.000 0.446 420 T N 0.002 114.524 114.554 -0.054 0.000 3.035 420 T HA 0.031 4.359 4.350 -0.037 0.000 0.268 420 T C 1.054 175.717 174.700 -0.062 0.000 1.109 420 T CA 0.571 62.622 62.100 -0.082 0.000 1.119 420 T CB -0.223 68.566 68.868 -0.133 0.000 0.900 420 T HN 0.155 nan 8.240 nan 0.000 0.503 421 K N 0.197 120.591 120.400 -0.010 0.000 3.426 421 K HA -0.140 4.158 4.320 -0.037 0.000 0.315 421 K C 0.060 176.678 176.600 0.030 0.000 1.293 421 K CA 1.168 57.495 56.287 0.067 0.000 0.955 421 K CB -1.414 31.105 32.500 0.031 0.000 1.238 421 K HN 0.586 nan 8.250 nan 0.000 0.441 422 K N 0.955 121.219 120.400 -0.226 0.000 2.354 422 K HA 0.303 4.600 4.320 -0.037 0.000 0.238 422 K C 0.329 176.186 176.600 -1.239 0.000 1.068 422 K CA -0.928 55.054 56.287 -0.507 0.000 0.925 422 K CB 1.154 33.472 32.500 -0.304 0.000 1.286 422 K HN 0.113 nan 8.250 nan 0.000 0.500 423 K N 1.718 121.342 120.400 -1.292 0.000 2.295 423 K HA 0.203 4.500 4.320 -0.037 0.000 0.270 423 K C -2.360 173.743 176.600 -0.828 0.000 1.011 423 K CA -1.407 53.934 56.287 -1.577 0.000 0.953 423 K CB 0.006 32.023 32.500 -0.805 0.000 0.956 423 K HN 0.169 nan 8.250 nan 0.000 0.477 424 P HA -0.039 nan 4.420 nan 0.000 0.263 424 P C -0.072 177.064 177.300 -0.273 0.000 1.195 424 P CA 0.112 63.001 63.100 -0.351 0.000 0.762 424 P CB 0.450 32.015 31.700 -0.225 0.000 0.799 425 L N 2.815 123.886 121.223 -0.253 0.000 2.473 425 L HA 0.180 4.497 4.340 -0.037 0.000 0.265 425 L C 0.595 177.270 176.870 -0.325 0.000 1.243 425 L CA -0.329 54.355 54.840 -0.260 0.000 0.822 425 L CB 0.106 41.994 42.059 -0.286 0.000 1.101 425 L HN 0.143 nan 8.230 nan 0.000 0.507 426 V N 1.446 121.227 119.914 -0.222 0.000 2.407 426 V HA 0.400 4.498 4.120 -0.037 0.000 0.291 426 V C -0.448 175.699 176.094 0.090 0.000 1.018 426 V CA -0.429 61.809 62.300 -0.104 0.000 0.842 426 V CB 1.218 33.041 31.823 -0.001 0.000 0.996 426 V HN 0.314 nan 8.190 nan 0.000 0.426 427 F N 3.469 123.434 119.950 0.025 0.000 2.523 427 F HA 0.763 5.267 4.527 -0.037 0.000 0.329 427 F C 0.146 175.963 175.800 0.028 0.000 1.061 427 F CA -1.641 56.349 58.000 -0.017 0.000 0.967 427 F CB 1.891 40.831 39.000 -0.100 0.000 1.218 427 F HN 0.244 nan 8.300 nan 0.000 0.480 428 V N 2.097 122.145 119.914 0.223 0.000 2.588 428 V HA 0.464 4.561 4.120 -0.037 0.000 0.304 428 V C -0.966 175.197 176.094 0.115 0.000 1.042 428 V CA -0.830 61.560 62.300 0.149 0.000 0.877 428 V CB 1.837 33.726 31.823 0.110 0.000 0.996 428 V HN 0.758 nan 8.190 nan 0.000 0.425 429 K N 6.125 126.604 120.400 0.131 0.000 2.211 429 K HA 0.647 4.945 4.320 -0.037 0.000 0.275 429 K C -1.281 175.396 176.600 0.128 0.000 1.024 429 K CA -0.548 55.810 56.287 0.118 0.000 0.887 429 K CB 1.101 33.689 32.500 0.147 0.000 1.084 429 K HN 0.702 nan 8.250 nan 0.000 0.463 430 L N 3.126 124.427 121.223 0.130 0.000 2.325 430 L HA 0.539 4.856 4.340 -0.037 0.000 0.278 430 L C 0.070 177.106 176.870 0.278 0.000 1.023 430 L CA -1.053 53.912 54.840 0.208 0.000 0.811 430 L CB 1.839 44.048 42.059 0.249 0.000 1.249 430 L HN 0.696 nan 8.230 nan 0.000 0.431 431 A N 3.338 126.298 122.820 0.233 0.000 2.371 431 A HA 0.518 4.815 4.320 -0.037 0.000 0.257 431 A C -1.848 175.823 177.584 0.146 0.000 1.089 431 A CA -1.147 50.991 52.037 0.169 0.000 0.794 431 A CB 0.104 19.155 19.000 0.085 0.000 1.029 431 A HN 0.609 nan 8.150 nan 0.000 0.488 432 P HA 0.066 nan 4.420 nan 0.000 0.249 432 P C -0.463 176.650 177.300 -0.312 0.000 1.229 432 P CA 0.428 63.350 63.100 -0.297 0.000 0.788 432 P CB 0.152 31.814 31.700 -0.063 0.000 1.072 433 D N 1.021 121.334 120.400 -0.145 0.000 2.713 433 D HA 0.257 4.874 4.640 -0.037 0.000 0.229 433 D C 0.111 176.349 176.300 -0.104 0.000 1.136 433 D CA 0.356 54.293 54.000 -0.105 0.000 1.010 433 D CB -0.205 40.566 40.800 -0.047 0.000 1.084 433 D HN 0.213 nan 8.370 nan 0.000 0.495 434 L N 0.643 121.767 121.223 -0.165 0.000 2.422 434 L HA 0.327 4.645 4.340 -0.037 0.000 0.264 434 L C 0.246 177.053 176.870 -0.104 0.000 0.984 434 L CA -1.131 53.643 54.840 -0.110 0.000 0.819 434 L CB 2.083 44.089 42.059 -0.088 0.000 1.330 434 L HN -0.140 nan 8.230 nan 0.000 0.410 435 N N 0.566 119.235 118.700 -0.053 0.000 2.424 435 N HA 0.096 4.814 4.740 -0.037 0.000 0.257 435 N C 0.739 176.239 175.510 -0.017 0.000 1.250 435 N CA -0.148 52.881 53.050 -0.034 0.000 0.946 435 N CB 0.864 39.338 38.487 -0.022 0.000 1.175 435 N HN 0.506 nan 8.380 nan 0.000 0.477 436 Q N 0.361 120.164 119.800 0.004 0.000 2.234 436 Q HA -0.192 4.126 4.340 -0.037 0.000 0.206 436 Q C 0.919 176.891 176.000 -0.047 0.000 0.980 436 Q CA 1.294 57.115 55.803 0.030 0.000 0.869 436 Q CB -0.125 28.650 28.738 0.061 0.000 0.912 436 Q HN 0.674 nan 8.270 nan 0.000 0.436 437 E N 1.276 121.447 120.200 -0.047 0.000 2.028 437 E HA -0.135 4.192 4.350 -0.037 0.000 0.190 437 E C 1.894 178.455 176.600 -0.065 0.000 0.984 437 E CA 1.261 57.619 56.400 -0.071 0.000 0.800 437 E CB -0.078 29.596 29.700 -0.043 0.000 0.758 437 E HN 0.343 nan 8.360 nan 0.000 0.448 438 Q N 0.210 119.992 119.800 -0.030 0.000 2.152 438 Q HA -0.211 4.107 4.340 -0.037 0.000 0.206 438 Q C 2.179 178.186 176.000 0.012 0.000 0.985 438 Q CA 1.888 57.687 55.803 -0.007 0.000 0.863 438 Q CB -0.166 28.574 28.738 0.003 0.000 0.904 438 Q HN 0.202 nan 8.270 nan 0.000 0.422 439 K N 0.684 121.096 120.400 0.019 0.000 2.025 439 K HA -0.131 4.167 4.320 -0.037 0.000 0.207 439 K C 2.003 178.580 176.600 -0.038 0.000 1.049 439 K CA 1.198 57.547 56.287 0.104 0.000 0.933 439 K CB 0.010 32.659 32.500 0.247 0.000 0.714 439 K HN 0.073 nan 8.250 nan 0.000 0.438 440 K N 1.016 121.237 120.400 -0.299 0.000 2.057 440 K HA -0.155 4.142 4.320 -0.037 0.000 0.207 440 K C 2.003 178.509 176.600 -0.157 0.000 1.049 440 K CA 1.462 57.489 56.287 -0.433 0.000 0.931 440 K CB -0.005 32.207 32.500 -0.480 0.000 0.714 440 K HN 0.193 nan 8.250 nan 0.000 0.440 441 E N 0.715 120.861 120.200 -0.090 0.000 2.110 441 E HA -0.163 4.164 4.350 -0.037 0.000 0.193 441 E C 1.989 178.589 176.600 0.001 0.000 0.988 441 E CA 0.988 57.367 56.400 -0.035 0.000 0.804 441 E CB -0.083 29.604 29.700 -0.021 0.000 0.745 441 E HN 0.276 nan 8.360 nan 0.000 0.458 442 I N 1.012 121.597 120.570 0.026 0.000 2.252 442 I HA -0.256 3.892 4.170 -0.037 0.000 0.245 442 I C 2.552 178.705 176.117 0.060 0.000 1.102 442 I CA 0.794 62.129 61.300 0.058 0.000 1.385 442 I CB -0.318 37.742 38.000 0.100 0.000 1.064 442 I HN 0.086 nan 8.210 nan 0.000 0.414 443 A N 0.872 123.733 122.820 0.070 0.000 1.903 443 A HA -0.313 3.984 4.320 -0.037 0.000 0.219 443 A C 1.917 179.529 177.584 0.048 0.000 1.191 443 A CA 2.493 54.579 52.037 0.082 0.000 0.638 443 A CB -0.819 18.262 19.000 0.135 0.000 0.823 443 A HN 0.368 nan 8.150 nan 0.000 0.451 444 D N -0.397 120.018 120.400 0.026 0.000 2.106 444 D HA -0.137 4.480 4.640 -0.037 0.000 0.191 444 D C 2.019 178.333 176.300 0.022 0.000 0.997 444 D CA 1.580 55.591 54.000 0.017 0.000 0.834 444 D CB -0.740 40.062 40.800 0.004 0.000 0.956 444 D HN 0.194 nan 8.370 nan 0.000 0.448 445 V N 0.934 120.864 119.914 0.026 0.000 2.324 445 V HA -0.246 3.851 4.120 -0.037 0.000 0.250 445 V C 2.578 178.692 176.094 0.033 0.000 1.060 445 V CA 1.320 63.638 62.300 0.030 0.000 1.042 445 V CB -0.519 31.325 31.823 0.035 0.000 0.650 445 V HN 0.243 nan 8.190 nan 0.000 0.450 446 L N -0.981 120.265 121.223 0.038 0.000 2.083 446 L HA -0.175 4.143 4.340 -0.037 0.000 0.209 446 L C 2.388 179.276 176.870 0.030 0.000 1.083 446 L CA 1.424 56.286 54.840 0.037 0.000 0.752 446 L CB -0.616 41.465 42.059 0.037 0.000 0.899 446 L HN 0.309 nan 8.230 nan 0.000 0.433 447 L N -0.427 120.812 121.223 0.026 0.000 2.056 447 L HA -0.173 4.145 4.340 -0.037 0.000 0.207 447 L C 2.513 179.394 176.870 0.018 0.000 1.078 447 L CA 1.214 56.066 54.840 0.019 0.000 0.749 447 L CB -0.503 41.565 42.059 0.016 0.000 0.901 447 L HN 0.220 nan 8.230 nan 0.000 0.433 448 E N -0.274 119.938 120.200 0.019 0.000 2.085 448 E HA -0.219 4.109 4.350 -0.037 0.000 0.194 448 E C 1.994 178.606 176.600 0.021 0.000 0.994 448 E CA 1.948 58.358 56.400 0.018 0.000 0.801 448 E CB -0.065 29.646 29.700 0.018 0.000 0.743 448 E HN 0.579 nan 8.360 nan 0.000 0.453 449 T N -1.953 112.617 114.554 0.025 0.000 3.081 449 T HA 0.014 4.341 4.350 -0.037 0.000 0.250 449 T C 0.787 175.504 174.700 0.029 0.000 1.100 449 T CA -0.013 62.104 62.100 0.028 0.000 1.038 449 T CB 0.111 68.999 68.868 0.034 0.000 0.962 449 T HN 0.069 nan 8.240 nan 0.000 0.516 450 N N 0.878 119.594 118.700 0.027 0.000 2.738 450 N HA -0.150 4.568 4.740 -0.037 0.000 0.249 450 N C -0.393 175.139 175.510 0.037 0.000 1.047 450 N CA 0.186 53.252 53.050 0.027 0.000 0.707 450 N CB -1.468 37.033 38.487 0.023 0.000 0.937 450 N HN 0.717 nan 8.380 nan 0.000 0.545 451 I N 0.698 121.295 120.570 0.045 0.000 2.752 451 I HA -0.077 4.071 4.170 -0.037 0.000 0.287 451 I C 1.624 177.791 176.117 0.083 0.000 1.188 451 I CA 0.122 61.462 61.300 0.067 0.000 1.427 451 I CB 0.492 38.536 38.000 0.073 0.000 1.365 451 I HN 0.154 nan 8.210 nan 0.000 0.585 452 D N 5.439 125.919 120.400 0.134 0.000 2.178 452 D HA 0.021 4.638 4.640 -0.037 0.000 0.201 452 D C 0.562 176.975 176.300 0.189 0.000 0.980 452 D CA 1.052 55.161 54.000 0.182 0.000 0.842 452 D CB 0.189 41.117 40.800 0.214 0.000 0.948 452 D HN 0.713 nan 8.370 nan 0.000 0.472 453 G N -0.067 108.842 108.800 0.182 0.000 2.523 453 G HA2 0.494 4.431 3.960 -0.037 0.000 0.291 453 G HA3 0.494 4.431 3.960 -0.037 0.000 0.291 453 G C -1.426 173.343 174.900 -0.219 0.000 1.450 453 G CA -0.768 44.196 45.100 -0.227 0.000 0.790 453 G HN 0.027 nan 8.290 nan 0.000 0.496 454 M N -0.069 119.344 119.600 -0.312 0.000 2.395 454 M HA 0.722 5.180 4.480 -0.037 0.000 0.307 454 M C -1.331 174.805 176.300 -0.274 0.000 1.091 454 M CA -0.876 54.300 55.300 -0.207 0.000 0.919 454 M CB 2.290 34.808 32.600 -0.137 0.000 1.662 454 M HN 0.266 nan 8.290 nan 0.000 0.440 455 I N 4.539 125.009 120.570 -0.166 0.000 2.297 455 I HA 0.406 4.553 4.170 -0.037 0.000 0.291 455 I C -0.877 175.182 176.117 -0.096 0.000 1.033 455 I CA -0.280 60.945 61.300 -0.125 0.000 1.253 455 I CB 0.719 38.717 38.000 -0.004 0.000 1.396 455 I HN 0.669 nan 8.210 nan 0.000 0.476 456 I N 6.666 127.149 120.570 -0.145 0.000 2.411 456 I HA 0.379 4.527 4.170 -0.037 0.000 0.284 456 I C 0.061 176.151 176.117 -0.044 0.000 1.012 456 I CA 0.064 61.263 61.300 -0.168 0.000 1.119 456 I CB 1.378 39.138 38.000 -0.401 0.000 1.261 456 I HN 0.663 nan 8.210 nan 0.000 0.448 457 S N 4.269 120.006 115.700 0.062 0.000 2.794 457 S HA 0.538 4.986 4.470 -0.037 0.000 0.299 457 S C -0.637 174.043 174.600 0.134 0.000 1.179 457 S CA -0.924 57.362 58.200 0.143 0.000 0.838 457 S CB 1.904 65.322 63.200 0.363 0.000 1.206 457 S HN 0.462 nan 8.310 nan 0.000 0.523 458 N N 0.674 119.464 118.700 0.151 0.000 2.381 458 N HA 0.371 5.089 4.740 -0.037 0.000 0.289 458 N C -0.045 175.518 175.510 0.089 0.000 1.288 458 N CA 0.450 53.567 53.050 0.112 0.000 0.960 458 N CB 0.700 39.255 38.487 0.114 0.000 1.116 458 N HN 0.928 nan 8.380 nan 0.000 0.557 459 T N -2.279 112.306 114.554 0.052 0.000 2.868 459 T HA 0.240 4.567 4.350 -0.037 0.000 0.292 459 T C 0.468 175.190 174.700 0.036 0.000 1.028 459 T CA -0.465 61.656 62.100 0.034 0.000 1.059 459 T CB 0.881 69.746 68.868 -0.005 0.000 0.991 459 T HN 0.383 nan 8.240 nan 0.000 0.531 460 T N -0.090 114.486 114.554 0.037 0.000 2.918 460 T HA 0.517 4.845 4.350 -0.037 0.000 0.286 460 T C 1.054 175.767 174.700 0.022 0.000 1.026 460 T CA -0.282 61.834 62.100 0.027 0.000 1.031 460 T CB 1.222 70.108 68.868 0.029 0.000 1.046 460 T HN 0.902 nan 8.240 nan 0.000 0.479 461 T N 1.087 115.647 114.554 0.010 0.000 3.129 461 T HA 0.232 4.560 4.350 -0.037 0.000 0.267 461 T C 0.749 175.457 174.700 0.013 0.000 1.018 461 T CA -0.314 61.791 62.100 0.009 0.000 0.903 461 T CB 0.217 69.083 68.868 -0.004 0.000 1.067 461 T HN 0.478 nan 8.240 nan 0.000 0.549 462 Q N 1.054 120.863 119.800 0.014 0.000 2.204 462 Q HA 0.441 4.759 4.340 -0.037 0.000 0.209 462 Q C -0.064 175.949 176.000 0.021 0.000 0.861 462 Q CA 0.034 55.843 55.803 0.010 0.000 0.971 462 Q CB 0.421 29.157 28.738 -0.004 0.000 1.095 462 Q HN 0.660 nan 8.270 nan 0.000 0.486 463 I N 0.074 120.667 120.570 0.039 0.000 2.406 463 I HA 0.253 4.400 4.170 -0.037 0.000 0.290 463 I C 0.414 176.565 176.117 0.057 0.000 0.999 463 I CA -0.328 61.001 61.300 0.048 0.000 1.124 463 I CB 1.618 39.658 38.000 0.067 0.000 1.289 463 I HN -0.036 nan 8.210 nan 0.000 0.441 464 N N 2.316 121.037 118.700 0.034 0.000 2.193 464 N HA -0.013 4.704 4.740 -0.037 0.000 0.210 464 N C 0.520 176.035 175.510 0.008 0.000 1.215 464 N CA -0.168 52.900 53.050 0.030 0.000 0.901 464 N CB 0.604 39.100 38.487 0.015 0.000 1.060 464 N HN 0.541 nan 8.380 nan 0.000 0.508 465 D N 1.130 121.525 120.400 -0.009 0.000 2.311 465 D HA -0.080 4.537 4.640 -0.037 0.000 0.212 465 D C 0.152 176.405 176.300 -0.078 0.000 0.972 465 D CA 0.834 54.811 54.000 -0.038 0.000 0.887 465 D CB -0.106 40.670 40.800 -0.041 0.000 0.915 465 D HN 0.325 nan 8.370 nan 0.000 0.497 466 I N 1.235 121.744 120.570 -0.101 0.000 2.363 466 I HA 0.036 4.184 4.170 -0.037 0.000 0.292 466 I C 1.543 177.562 176.117 -0.163 0.000 1.075 466 I CA -0.100 61.053 61.300 -0.245 0.000 1.333 466 I CB 0.766 38.416 38.000 -0.585 0.000 1.415 466 I HN -0.310 nan 8.210 nan 0.000 0.502 467 K N 2.788 123.098 120.400 -0.150 0.000 2.057 467 K HA -0.124 4.173 4.320 -0.037 0.000 0.207 467 K C 1.913 178.481 176.600 -0.053 0.000 1.049 467 K CA 1.506 57.744 56.287 -0.082 0.000 0.931 467 K CB -0.118 32.335 32.500 -0.077 0.000 0.714 467 K HN 0.612 nan 8.250 nan 0.000 0.440 468 S N 0.680 116.324 115.700 -0.093 0.000 2.419 468 S HA -0.057 4.390 4.470 -0.037 0.000 0.233 468 S C 1.438 176.177 174.600 0.231 0.000 1.016 468 S CA 0.981 59.199 58.200 0.030 0.000 0.974 468 S CB -0.200 63.019 63.200 0.031 0.000 0.786 468 S HN 0.271 nan 8.310 nan 0.000 0.492 469 F N 1.853 121.766 119.950 -0.062 0.000 2.765 469 F HA 0.085 4.591 4.527 -0.036 0.000 0.302 469 F C 2.296 178.046 175.800 -0.082 0.000 1.111 469 F CA -0.196 57.760 58.000 -0.074 0.000 1.359 469 F CB -0.117 38.870 39.000 -0.021 0.000 1.097 469 F HN 0.364 nan 8.300 nan 0.000 0.577 470 E N 1.317 121.577 120.200 0.100 0.000 2.118 470 E HA -0.260 4.068 4.350 -0.037 0.000 0.195 470 E C 1.248 177.845 176.600 -0.004 0.000 0.992 470 E CA 1.706 58.126 56.400 0.035 0.000 0.804 470 E CB -0.587 29.117 29.700 0.008 0.000 0.741 470 E HN 0.381 nan 8.360 nan 0.000 0.458 471 N N 0.935 119.611 118.700 -0.039 0.000 2.383 471 N HA 0.007 4.724 4.740 -0.037 0.000 0.192 471 N C -0.216 175.228 175.510 -0.109 0.000 1.141 471 N CA 0.191 53.198 53.050 -0.071 0.000 0.851 471 N CB 0.232 38.667 38.487 -0.086 0.000 0.976 471 N HN -0.044 nan 8.380 nan 0.000 0.465 472 K N 0.786 121.117 120.400 -0.116 0.000 2.095 472 K HA 0.361 4.659 4.320 -0.037 0.000 0.252 472 K C -0.486 176.063 176.600 -0.085 0.000 0.977 472 K CA -0.465 55.721 56.287 -0.167 0.000 0.900 472 K CB 1.872 34.196 32.500 -0.293 0.000 1.060 472 K HN 0.034 nan 8.250 nan 0.000 0.449 473 K N -0.166 120.196 120.400 -0.063 0.000 2.324 473 K HA 0.594 4.891 4.320 -0.037 0.000 0.253 473 K C -0.347 176.229 176.600 -0.040 0.000 0.932 473 K CA -0.231 56.033 56.287 -0.038 0.000 0.799 473 K CB 1.496 33.982 32.500 -0.023 0.000 1.154 473 K HN 0.786 nan 8.250 nan 0.000 0.425 474 G N 1.279 110.051 108.800 -0.046 0.000 2.280 474 G HA2 0.142 4.080 3.960 -0.037 0.000 0.277 474 G HA3 0.142 4.080 3.960 -0.037 0.000 0.277 474 G C -0.852 174.016 174.900 -0.052 0.000 1.288 474 G CA -0.592 44.474 45.100 -0.058 0.000 1.075 474 G HN 0.788 nan 8.290 nan 0.000 0.480 475 G N -1.231 107.533 108.800 -0.060 0.000 2.400 475 G HA2 0.709 4.646 3.960 -0.037 0.000 0.333 475 G HA3 0.709 4.646 3.960 -0.037 0.000 0.333 475 G C -0.571 174.313 174.900 -0.027 0.000 1.143 475 G CA -0.081 44.998 45.100 -0.035 0.000 0.914 475 G HN 1.258 nan 8.290 nan 0.000 0.480 476 V N 1.103 121.032 119.914 0.025 0.000 2.472 476 V HA 0.592 4.690 4.120 -0.037 0.000 0.290 476 V C 0.231 176.380 176.094 0.091 0.000 1.037 476 V CA -0.402 61.949 62.300 0.086 0.000 0.908 476 V CB 1.480 33.403 31.823 0.167 0.000 0.985 476 V HN 0.784 nan 8.190 nan 0.000 0.454 477 S N 1.873 117.647 115.700 0.123 0.000 2.677 477 S HA 0.973 5.421 4.470 -0.037 0.000 0.304 477 S C 0.285 175.022 174.600 0.228 0.000 1.108 477 S CA 0.095 58.370 58.200 0.125 0.000 0.944 477 S CB 1.815 65.041 63.200 0.043 0.000 1.127 477 S HN 1.623 nan 8.310 nan 0.000 0.511 478 G N 0.688 109.638 108.800 0.250 0.000 2.500 478 G HA2 0.188 4.125 3.960 -0.037 0.000 0.209 478 G HA3 0.188 4.125 3.960 -0.037 0.000 0.209 478 G C 0.711 175.828 174.900 0.362 0.000 1.283 478 G CA 0.038 45.376 45.100 0.397 0.000 0.960 478 G HN 1.226 nan 8.290 nan 0.000 0.528 479 A N -0.650 122.397 122.820 0.379 0.000 1.986 479 A HA -0.028 4.270 4.320 -0.037 0.000 0.220 479 A C 2.225 179.880 177.584 0.119 0.000 1.171 479 A CA 2.523 54.691 52.037 0.217 0.000 0.640 479 A CB -0.423 18.546 19.000 -0.052 0.000 0.811 479 A HN 0.595 nan 8.150 nan 0.000 0.451 480 K N -0.994 119.462 120.400 0.094 0.000 2.283 480 K HA -0.026 4.272 4.320 -0.037 0.000 0.202 480 K C 1.574 178.224 176.600 0.084 0.000 1.048 480 K CA 0.792 57.119 56.287 0.066 0.000 0.948 480 K CB -0.281 32.251 32.500 0.052 0.000 0.742 480 K HN 0.491 nan 8.250 nan 0.000 0.458 481 L N 1.279 122.571 121.223 0.115 0.000 2.446 481 L HA 0.035 4.353 4.340 -0.037 0.000 0.219 481 L C 2.123 179.057 176.870 0.107 0.000 1.116 481 L CA 1.286 56.190 54.840 0.108 0.000 0.844 481 L CB -0.232 41.897 42.059 0.117 0.000 0.970 481 L HN -0.048 nan 8.230 nan 0.000 0.457 482 K N -0.301 120.171 120.400 0.119 0.000 2.020 482 K HA -0.221 4.077 4.320 -0.037 0.000 0.212 482 K C 1.515 178.169 176.600 0.089 0.000 1.050 482 K CA 2.118 58.474 56.287 0.115 0.000 0.929 482 K CB -0.096 32.486 32.500 0.137 0.000 0.714 482 K HN 0.343 nan 8.250 nan 0.000 0.443 483 D N 0.530 120.975 120.400 0.074 0.000 2.149 483 D HA -0.099 4.518 4.640 -0.037 0.000 0.201 483 D C 2.035 178.375 176.300 0.067 0.000 0.972 483 D CA 0.946 54.982 54.000 0.060 0.000 0.835 483 D CB -0.104 40.722 40.800 0.044 0.000 0.966 483 D HN 0.298 nan 8.370 nan 0.000 0.476 484 I N 1.385 121.996 120.570 0.069 0.000 2.127 484 I HA -0.293 3.854 4.170 -0.037 0.000 0.241 484 I C 2.521 178.712 176.117 0.122 0.000 1.075 484 I CA 1.433 62.777 61.300 0.073 0.000 1.334 484 I CB -0.279 37.754 38.000 0.055 0.000 1.040 484 I HN 0.018 nan 8.210 nan 0.000 0.405 485 S N -0.444 115.338 115.700 0.137 0.000 2.402 485 S HA -0.145 4.303 4.470 -0.037 0.000 0.229 485 S C 1.945 176.635 174.600 0.149 0.000 1.021 485 S CA 1.572 59.883 58.200 0.184 0.000 0.974 485 S CB -0.906 62.378 63.200 0.140 0.000 0.800 485 S HN 0.371 nan 8.310 nan 0.000 0.484 486 T N 2.550 117.163 114.554 0.099 0.000 2.674 486 T HA -0.089 4.239 4.350 -0.037 0.000 0.265 486 T C 1.760 176.508 174.700 0.081 0.000 1.039 486 T CA 1.702 63.841 62.100 0.064 0.000 1.150 486 T CB -0.384 68.514 68.868 0.050 0.000 0.864 486 T HN 0.584 nan 8.240 nan 0.000 0.427 487 K N 0.388 120.848 120.400 0.100 0.000 2.074 487 K HA -0.112 4.186 4.320 -0.037 0.000 0.209 487 K C 2.081 178.793 176.600 0.187 0.000 1.048 487 K CA 1.393 57.745 56.287 0.107 0.000 0.926 487 K CB -0.391 32.161 32.500 0.087 0.000 0.713 487 K HN 0.443 nan 8.250 nan 0.000 0.444 488 F N 0.944 120.906 119.950 0.021 0.000 2.186 488 F HA -0.160 4.344 4.527 -0.039 0.000 0.299 488 F C 1.823 177.633 175.800 0.018 0.000 1.090 488 F CA 0.632 58.650 58.000 0.030 0.000 1.307 488 F CB 0.091 39.113 39.000 0.038 0.000 1.019 488 F HN 0.001 nan 8.300 nan 0.000 0.489 489 I N -0.572 120.007 120.570 0.015 0.000 2.179 489 I HA -0.374 3.774 4.170 -0.037 0.000 0.242 489 I C 2.607 178.705 176.117 -0.032 0.000 1.088 489 I CA 1.046 62.278 61.300 -0.114 0.000 1.357 489 I CB -0.727 37.207 38.000 -0.110 0.000 1.051 489 I HN 0.270 nan 8.210 nan 0.000 0.409 490 C N 0.909 120.232 119.300 0.039 0.000 2.413 490 C HA -0.184 4.254 4.460 -0.037 0.000 0.277 490 C C 2.717 177.730 174.990 0.038 0.000 1.228 490 C CA 1.206 60.284 59.018 0.101 0.000 1.731 490 C CB -1.059 26.723 27.740 0.070 0.000 2.042 490 C HN 0.503 nan 8.230 nan 0.000 0.468 491 E N -0.099 120.079 120.200 -0.037 0.000 2.023 491 E HA -0.243 4.085 4.350 -0.037 0.000 0.196 491 E C 2.204 178.540 176.600 -0.440 0.000 1.003 491 E CA 1.363 57.578 56.400 -0.308 0.000 0.809 491 E CB -0.247 29.445 29.700 -0.013 0.000 0.755 491 E HN 0.482 nan 8.360 nan 0.000 0.449 492 M N -0.296 119.261 119.600 -0.071 0.000 2.279 492 M HA -0.138 4.319 4.480 -0.037 0.000 0.264 492 M C 2.131 178.446 176.300 0.025 0.000 1.062 492 M CA 1.231 56.543 55.300 0.020 0.000 1.099 492 M CB -0.729 31.811 32.600 -0.099 0.000 1.394 492 M HN 0.192 nan 8.290 nan 0.000 0.426 493 Y N 1.770 121.981 120.300 -0.148 0.000 2.200 493 Y HA -0.193 4.335 4.550 -0.038 0.000 0.290 493 Y C 2.083 177.900 175.900 -0.139 0.000 1.137 493 Y CA 1.449 59.464 58.100 -0.142 0.000 1.163 493 Y CB -0.440 37.936 38.460 -0.141 0.000 0.988 493 Y HN 0.276 nan 8.280 nan 0.000 0.518 494 N N -0.829 117.777 118.700 -0.156 0.000 2.080 494 N HA -0.193 4.524 4.740 -0.037 0.000 0.189 494 N C 1.870 177.320 175.510 -0.099 0.000 1.036 494 N CA 1.912 54.838 53.050 -0.207 0.000 0.846 494 N CB -0.991 37.368 38.487 -0.213 0.000 1.015 494 N HN 0.508 nan 8.380 nan 0.000 0.423 495 Y N 0.435 120.739 120.300 0.006 0.000 2.333 495 Y HA -0.123 4.404 4.550 -0.038 0.000 0.290 495 Y C 2.077 177.966 175.900 -0.018 0.000 1.144 495 Y CA 1.063 59.167 58.100 0.007 0.000 1.228 495 Y CB -0.257 38.228 38.460 0.041 0.000 0.985 495 Y HN 0.185 nan 8.280 nan 0.000 0.542 496 T N -3.712 110.897 114.554 0.092 0.000 3.122 496 T HA 0.088 4.415 4.350 -0.037 0.000 0.250 496 T C 0.456 175.125 174.700 -0.052 0.000 1.067 496 T CA 0.106 62.222 62.100 0.027 0.000 0.966 496 T CB -0.269 68.614 68.868 0.025 0.000 1.002 496 T HN 0.325 nan 8.240 nan 0.000 0.542 497 N N 2.283 120.920 118.700 -0.105 0.000 2.800 497 N HA -0.192 4.526 4.740 -0.037 0.000 0.250 497 N C 0.254 175.608 175.510 -0.261 0.000 1.078 497 N CA 1.339 54.293 53.050 -0.159 0.000 0.804 497 N CB -1.250 37.188 38.487 -0.081 0.000 1.135 497 N HN 0.721 nan 8.380 nan 0.000 0.565 498 K N -2.313 117.865 120.400 -0.370 0.000 3.548 498 K HA -0.230 4.067 4.320 -0.037 0.000 0.296 498 K C 0.941 177.456 176.600 -0.143 0.000 1.324 498 K CA 1.332 57.331 56.287 -0.480 0.000 0.976 498 K CB -0.995 31.137 32.500 -0.612 0.000 1.294 498 K HN 0.191 nan 8.250 nan 0.000 0.464 499 Q N 0.425 120.165 119.800 -0.099 0.000 2.124 499 Q HA 0.001 4.318 4.340 -0.037 0.000 0.202 499 Q C 0.967 176.957 176.000 -0.017 0.000 0.977 499 Q CA 1.049 56.825 55.803 -0.046 0.000 0.850 499 Q CB 0.174 28.891 28.738 -0.035 0.000 0.901 499 Q HN 0.395 nan 8.270 nan 0.000 0.429 500 I N 2.241 122.808 120.570 -0.005 0.000 2.354 500 I HA 0.275 4.422 4.170 -0.037 0.000 0.292 500 I C -2.239 173.865 176.117 -0.023 0.000 0.989 500 I CA -2.796 58.498 61.300 -0.011 0.000 1.188 500 I CB 1.167 39.160 38.000 -0.011 0.000 1.342 500 I HN -0.173 nan 8.210 nan 0.000 0.457 501 P HA 0.315 nan 4.420 nan 0.000 0.271 501 P C -0.544 176.604 177.300 -0.253 0.000 1.216 501 P CA -0.016 62.991 63.100 -0.155 0.000 0.776 501 P CB 0.778 32.370 31.700 -0.180 0.000 0.881 502 I N 3.318 123.717 120.570 -0.286 0.000 2.433 502 I HA 0.345 4.492 4.170 -0.037 0.000 0.292 502 I C -0.184 175.712 176.117 -0.368 0.000 1.001 502 I CA -0.860 60.246 61.300 -0.323 0.000 1.119 502 I CB 1.575 39.398 38.000 -0.294 0.000 1.289 502 I HN 0.119 nan 8.210 nan 0.000 0.438 503 I N 5.283 125.626 120.570 -0.378 0.000 2.354 503 I HA 0.421 4.569 4.170 -0.037 0.000 0.292 503 I C 0.440 176.440 176.117 -0.196 0.000 0.989 503 I CA -0.013 61.098 61.300 -0.315 0.000 1.188 503 I CB 1.703 39.502 38.000 -0.335 0.000 1.342 503 I HN 0.573 nan 8.210 nan 0.000 0.457 504 A N 4.663 127.393 122.820 -0.149 0.000 2.309 504 A HA 0.818 5.116 4.320 -0.037 0.000 0.298 504 A C -0.054 177.516 177.584 -0.023 0.000 1.165 504 A CA -0.213 51.769 52.037 -0.091 0.000 0.821 504 A CB 0.822 19.767 19.000 -0.092 0.000 1.102 504 A HN 0.649 nan 8.150 nan 0.000 0.500 505 S N 1.091 116.792 115.700 0.002 0.000 2.548 505 S HA 0.728 5.176 4.470 -0.037 0.000 0.278 505 S C -0.358 174.275 174.600 0.056 0.000 1.150 505 S CA 0.212 58.435 58.200 0.038 0.000 0.907 505 S CB 1.042 64.276 63.200 0.056 0.000 1.108 505 S HN 1.994 nan 8.310 nan 0.000 0.459 506 G N 0.687 109.528 108.800 0.068 0.000 2.827 506 G HA2 0.683 4.621 3.960 -0.037 0.000 0.296 506 G HA3 0.683 4.621 3.960 -0.037 0.000 0.296 506 G C 0.497 175.438 174.900 0.069 0.000 1.362 506 G CA -0.251 44.883 45.100 0.057 0.000 0.809 506 G HN 2.020 nan 8.290 nan 0.000 0.522 507 G N -1.367 107.462 108.800 0.049 0.000 2.144 507 G HA2 -0.172 3.765 3.960 -0.037 0.000 0.218 507 G HA3 -0.172 3.765 3.960 -0.037 0.000 0.218 507 G C 0.079 175.056 174.900 0.129 0.000 0.988 507 G CA 0.205 45.395 45.100 0.149 0.000 0.659 507 G HN 0.800 nan 8.290 nan 0.000 0.522 508 I N 0.179 120.704 120.570 -0.075 0.000 2.321 508 I HA 0.581 4.728 4.170 -0.037 0.000 0.291 508 I C 0.784 176.779 176.117 -0.203 0.000 0.998 508 I CA -0.826 60.472 61.300 -0.004 0.000 1.227 508 I CB 0.926 38.945 38.000 0.030 0.000 1.368 508 I HN -0.024 nan 8.210 nan 0.000 0.466 509 F N 2.307 122.296 119.950 0.065 0.000 2.747 509 F HA 0.121 4.626 4.527 -0.037 0.000 0.305 509 F C 1.224 177.027 175.800 0.004 0.000 1.065 509 F CA -0.173 57.853 58.000 0.044 0.000 1.230 509 F CB 0.403 39.430 39.000 0.046 0.000 1.027 509 F HN 0.461 nan 8.300 nan 0.000 0.607 510 S N -0.786 115.027 115.700 0.189 0.000 2.726 510 S HA 0.611 5.058 4.470 -0.037 0.000 0.308 510 S C 1.181 175.829 174.600 0.081 0.000 1.115 510 S CA -0.145 58.114 58.200 0.099 0.000 0.965 510 S CB 1.171 64.427 63.200 0.094 0.000 1.145 510 S HN 0.134 nan 8.310 nan 0.000 0.532 511 G N 0.186 109.024 108.800 0.064 0.000 2.442 511 G HA2 -0.144 3.794 3.960 -0.037 0.000 0.219 511 G HA3 -0.144 3.794 3.960 -0.037 0.000 0.219 511 G C 1.163 176.135 174.900 0.119 0.000 1.141 511 G CA 0.991 46.156 45.100 0.110 0.000 0.763 511 G HN 0.633 nan 8.290 nan 0.000 0.554 512 L N 1.183 122.462 121.223 0.094 0.000 1.989 512 L HA -0.060 4.258 4.340 -0.037 0.000 0.211 512 L C 2.188 179.112 176.870 0.089 0.000 1.071 512 L CA 2.340 57.232 54.840 0.086 0.000 0.749 512 L CB -0.654 41.447 42.059 0.070 0.000 0.890 512 L HN 0.117 nan 8.230 nan 0.000 0.431 513 D N -0.014 120.448 120.400 0.104 0.000 2.133 513 D HA -0.210 4.407 4.640 -0.037 0.000 0.195 513 D C 2.167 178.530 176.300 0.105 0.000 0.997 513 D CA 1.632 55.699 54.000 0.111 0.000 0.840 513 D CB -0.305 40.585 40.800 0.151 0.000 0.947 513 D HN 0.532 nan 8.370 nan 0.000 0.452 514 A N 0.790 123.694 122.820 0.139 0.000 1.877 514 A HA -0.144 4.153 4.320 -0.037 0.000 0.216 514 A C 2.195 179.813 177.584 0.057 0.000 1.186 514 A CA 1.049 53.179 52.037 0.155 0.000 0.620 514 A CB -0.793 18.412 19.000 0.342 0.000 0.822 514 A HN 0.228 nan 8.150 nan 0.000 0.443 515 L N 0.242 121.501 121.223 0.059 0.000 2.083 515 L HA -0.159 4.158 4.340 -0.037 0.000 0.209 515 L C 2.213 179.082 176.870 -0.002 0.000 1.083 515 L CA 2.292 57.139 54.840 0.010 0.000 0.752 515 L CB -0.637 41.447 42.059 0.043 0.000 0.899 515 L HN 0.530 nan 8.230 nan 0.000 0.433 516 E N -0.752 119.464 120.200 0.025 0.000 2.118 516 E HA -0.224 4.103 4.350 -0.037 0.000 0.195 516 E C 1.983 178.579 176.600 -0.007 0.000 0.992 516 E CA 1.110 57.522 56.400 0.020 0.000 0.804 516 E CB -0.053 29.670 29.700 0.038 0.000 0.741 516 E HN 0.417 nan 8.360 nan 0.000 0.458 517 K N 0.534 120.925 120.400 -0.015 0.000 2.097 517 K HA -0.070 4.227 4.320 -0.037 0.000 0.205 517 K C 2.163 178.693 176.600 -0.116 0.000 1.050 517 K CA 0.763 57.018 56.287 -0.053 0.000 0.938 517 K CB -0.247 32.228 32.500 -0.042 0.000 0.718 517 K HN 0.207 nan 8.250 nan 0.000 0.442 518 I N 1.389 121.885 120.570 -0.123 0.000 2.202 518 I HA -0.233 3.914 4.170 -0.037 0.000 0.242 518 I C 2.048 178.056 176.117 -0.181 0.000 1.091 518 I CA 1.290 62.480 61.300 -0.182 0.000 1.368 518 I CB -0.178 37.707 38.000 -0.192 0.000 1.058 518 I HN 0.195 nan 8.210 nan 0.000 0.410 519 E N 0.693 120.825 120.200 -0.113 0.000 2.268 519 E HA -0.158 4.169 4.350 -0.037 0.000 0.195 519 E C 2.169 178.759 176.600 -0.018 0.000 0.995 519 E CA 0.957 57.327 56.400 -0.050 0.000 0.836 519 E CB -0.103 29.605 29.700 0.013 0.000 0.763 519 E HN 0.509 nan 8.360 nan 0.000 0.491 520 A N 0.220 123.002 122.820 -0.062 0.000 2.067 520 A HA 0.137 4.435 4.320 -0.037 0.000 0.217 520 A C 1.770 179.223 177.584 -0.219 0.000 1.156 520 A CA 1.192 53.206 52.037 -0.038 0.000 0.683 520 A CB 0.055 19.029 19.000 -0.043 0.000 0.808 520 A HN 0.350 nan 8.150 nan 0.000 0.455 521 G N -2.918 105.598 108.800 -0.474 0.000 2.276 521 G HA2 0.323 4.261 3.960 -0.037 0.000 0.177 521 G HA3 0.323 4.261 3.960 -0.037 0.000 0.177 521 G C 0.109 174.564 174.900 -0.742 0.000 1.017 521 G CA 0.004 44.429 45.100 -1.125 0.000 0.750 521 G HN 1.256 nan 8.290 nan 0.000 0.506 522 A N 0.323 122.883 122.820 -0.435 0.000 2.309 522 A HA 0.835 5.132 4.320 -0.037 0.000 0.298 522 A C 1.264 178.656 177.584 -0.320 0.000 1.165 522 A CA 0.803 52.635 52.037 -0.342 0.000 0.821 522 A CB 1.076 19.922 19.000 -0.256 0.000 1.102 522 A HN 0.634 nan 8.150 nan 0.000 0.500 523 S N 0.335 115.842 115.700 -0.322 0.000 2.387 523 S HA 0.135 4.583 4.470 -0.037 0.000 0.221 523 S C 0.711 175.093 174.600 -0.363 0.000 1.041 523 S CA 1.089 59.104 58.200 -0.308 0.000 0.959 523 S CB -0.108 62.921 63.200 -0.286 0.000 0.843 523 S HN 0.737 nan 8.310 nan 0.000 0.488 524 V N -0.205 119.460 119.914 -0.416 0.000 3.074 524 V HA 0.605 4.702 4.120 -0.037 0.000 0.314 524 V C -0.577 175.352 176.094 -0.275 0.000 1.117 524 V CA -1.301 60.727 62.300 -0.455 0.000 1.014 524 V CB 1.388 32.755 31.823 -0.760 0.000 1.057 524 V HN 0.227 nan 8.190 nan 0.000 0.438 525 C N 1.105 120.283 119.300 -0.202 0.000 2.561 525 C HA 0.714 5.151 4.460 -0.037 0.000 0.319 525 C C -0.212 174.836 174.990 0.096 0.000 1.198 525 C CA -0.440 58.550 59.018 -0.046 0.000 1.665 525 C CB 1.369 29.097 27.740 -0.020 0.000 2.258 525 C HN 0.964 nan 8.230 nan 0.000 0.493 526 Q N 1.384 121.228 119.800 0.073 0.000 2.353 526 Q HA 0.717 5.035 4.340 -0.037 0.000 0.268 526 Q C -1.501 174.503 176.000 0.007 0.000 1.045 526 Q CA -0.348 55.450 55.803 -0.007 0.000 0.811 526 Q CB 1.815 30.555 28.738 0.003 0.000 1.305 526 Q HN 0.609 nan 8.270 nan 0.000 0.447 527 L N 2.485 123.667 121.223 -0.068 0.000 2.333 527 L HA 0.390 4.708 4.340 -0.037 0.000 0.280 527 L C -0.401 176.416 176.870 -0.088 0.000 1.004 527 L CA -0.346 54.457 54.840 -0.062 0.000 0.820 527 L CB 1.141 43.179 42.059 -0.034 0.000 1.247 527 L HN 0.801 nan 8.230 nan 0.000 0.416 528 Y N 1.092 121.343 120.300 -0.082 0.000 2.569 528 Y HA -0.049 4.478 4.550 -0.039 0.000 0.278 528 Y C 2.318 178.276 175.900 0.096 0.000 1.130 528 Y CA 0.694 58.816 58.100 0.037 0.000 1.280 528 Y CB 0.818 39.343 38.460 0.110 0.000 1.379 528 Y HN 0.626 nan 8.280 nan 0.000 0.508 529 S N -0.509 115.394 115.700 0.339 0.000 2.399 529 S HA -0.253 4.194 4.470 -0.037 0.000 0.231 529 S C 1.982 176.758 174.600 0.294 0.000 1.022 529 S CA 1.206 59.606 58.200 0.332 0.000 0.983 529 S CB -0.826 62.601 63.200 0.378 0.000 0.803 529 S HN 0.700 nan 8.310 nan 0.000 0.480 530 C N 1.618 120.877 119.300 -0.067 0.000 2.425 530 C HA 0.023 4.460 4.460 -0.037 0.000 0.277 530 C C 2.404 177.502 174.990 0.180 0.000 1.280 530 C CA 0.521 59.544 59.018 0.008 0.000 1.744 530 C CB -1.550 26.058 27.740 -0.220 0.000 1.989 530 C HN 0.564 nan 8.230 nan 0.000 0.491 531 L N 0.098 121.389 121.223 0.112 0.000 2.083 531 L HA -0.106 4.211 4.340 -0.037 0.000 0.209 531 L C 2.646 179.590 176.870 0.124 0.000 1.083 531 L CA 1.275 56.183 54.840 0.113 0.000 0.752 531 L CB -0.470 41.619 42.059 0.050 0.000 0.899 531 L HN 0.239 nan 8.230 nan 0.000 0.433 532 V N -0.735 119.249 119.914 0.116 0.000 2.379 532 V HA -0.257 3.841 4.120 -0.037 0.000 0.245 532 V C 2.155 178.119 176.094 -0.216 0.000 1.044 532 V CA 1.777 64.022 62.300 -0.091 0.000 1.036 532 V CB -0.484 31.174 31.823 -0.275 0.000 0.664 532 V HN 0.250 nan 8.190 nan 0.000 0.453 533 F N 0.649 120.739 119.950 0.234 0.000 2.146 533 F HA -0.110 4.395 4.527 -0.037 0.000 0.298 533 F C 2.130 178.020 175.800 0.150 0.000 1.096 533 F CA 1.450 59.574 58.000 0.207 0.000 1.275 533 F CB -0.300 38.857 39.000 0.261 0.000 1.008 533 F HN 0.247 nan 8.300 nan 0.000 0.480 534 N N -1.122 117.754 118.700 0.293 0.000 2.227 534 N HA 0.252 4.970 4.740 -0.037 0.000 0.196 534 N C 0.893 176.468 175.510 0.108 0.000 1.142 534 N CA 0.891 54.053 53.050 0.187 0.000 0.887 534 N CB 0.626 39.230 38.487 0.195 0.000 1.022 534 N HN 0.277 nan 8.380 nan 0.000 0.500 535 G N 1.555 110.406 108.800 0.085 0.000 2.642 535 G HA2 -0.295 3.642 3.960 -0.037 0.000 0.231 535 G HA3 -0.295 3.642 3.960 -0.037 0.000 0.231 535 G C 0.935 175.868 174.900 0.055 0.000 1.338 535 G CA 0.139 45.255 45.100 0.027 0.000 0.883 535 G HN 0.016 nan 8.290 nan 0.000 0.570 536 M N 0.394 120.039 119.600 0.075 0.000 2.327 536 M HA -0.159 4.298 4.480 -0.037 0.000 0.258 536 M C 2.316 178.781 176.300 0.274 0.000 1.079 536 M CA 2.681 58.094 55.300 0.187 0.000 1.056 536 M CB -1.109 31.647 32.600 0.260 0.000 1.387 536 M HN 0.753 nan 8.290 nan 0.000 0.423 537 K N -0.716 119.760 120.400 0.127 0.000 2.393 537 K HA 0.174 4.471 4.320 -0.037 0.000 0.193 537 K C 1.593 178.095 176.600 -0.162 0.000 1.026 537 K CA 0.559 56.771 56.287 -0.124 0.000 1.064 537 K CB -0.056 32.374 32.500 -0.117 0.000 0.833 537 K HN 0.009 nan 8.250 nan 0.000 0.521 538 S N 2.052 117.702 115.700 -0.083 0.000 2.365 538 S HA -0.241 4.207 4.470 -0.037 0.000 0.225 538 S C 2.290 176.716 174.600 -0.291 0.000 1.039 538 S CA 1.559 59.691 58.200 -0.113 0.000 1.033 538 S CB -0.436 62.762 63.200 -0.005 0.000 0.887 538 S HN 0.564 nan 8.310 nan 0.000 0.447 539 A N 1.275 123.821 122.820 -0.458 0.000 1.877 539 A HA -0.037 4.260 4.320 -0.037 0.000 0.216 539 A C 2.413 179.713 177.584 -0.474 0.000 1.186 539 A CA 1.639 53.241 52.037 -0.725 0.000 0.620 539 A CB -1.044 17.157 19.000 -1.331 0.000 0.822 539 A HN 0.334 nan 8.150 nan 0.000 0.443 540 V N -0.056 119.630 119.914 -0.380 0.000 2.255 540 V HA -0.344 3.753 4.120 -0.037 0.000 0.247 540 V C 2.756 178.710 176.094 -0.233 0.000 1.051 540 V CA 2.476 64.598 62.300 -0.297 0.000 1.018 540 V CB -0.859 30.727 31.823 -0.394 0.000 0.641 540 V HN 0.756 nan 8.190 nan 0.000 0.445 541 Q N -0.603 119.062 119.800 -0.224 0.000 2.020 541 Q HA -0.212 4.106 4.340 -0.037 0.000 0.202 541 Q C 2.300 178.198 176.000 -0.170 0.000 0.982 541 Q CA 2.202 57.915 55.803 -0.150 0.000 0.838 541 Q CB -0.208 28.464 28.738 -0.110 0.000 0.899 541 Q HN 0.660 nan 8.270 nan 0.000 0.423 542 I N 0.389 120.790 120.570 -0.282 0.000 2.361 542 I HA -0.294 3.853 4.170 -0.037 0.000 0.251 542 I C 1.963 177.908 176.117 -0.287 0.000 1.133 542 I CA 1.224 62.297 61.300 -0.378 0.000 1.413 542 I CB 0.045 37.613 38.000 -0.720 0.000 1.073 542 I HN 0.181 nan 8.210 nan 0.000 0.424 543 K N 0.060 120.316 120.400 -0.240 0.000 2.057 543 K HA -0.158 4.139 4.320 -0.037 0.000 0.206 543 K C 2.244 178.891 176.600 0.079 0.000 1.050 543 K CA 1.238 57.553 56.287 0.047 0.000 0.935 543 K CB -0.107 32.414 32.500 0.036 0.000 0.715 543 K HN 0.287 nan 8.250 nan 0.000 0.439 544 R N 1.054 121.564 120.500 0.017 0.000 2.080 544 R HA -0.148 4.169 4.340 -0.037 0.000 0.236 544 R C 2.244 178.616 176.300 0.121 0.000 1.137 544 R CA 1.698 57.847 56.100 0.081 0.000 0.943 544 R CB -0.212 30.085 30.300 -0.005 0.000 0.846 544 R HN 0.266 nan 8.270 nan 0.000 0.431 545 E N 0.450 120.658 120.200 0.013 0.000 2.114 545 E HA -0.256 4.072 4.350 -0.037 0.000 0.199 545 E C 1.986 178.660 176.600 0.123 0.000 1.008 545 E CA 1.382 57.797 56.400 0.024 0.000 0.810 545 E CB -0.159 29.537 29.700 -0.006 0.000 0.739 545 E HN 0.136 nan 8.360 nan 0.000 0.456 546 L N 1.359 122.673 121.223 0.152 0.000 2.056 546 L HA -0.141 4.176 4.340 -0.037 0.000 0.207 546 L C 1.691 178.669 176.870 0.180 0.000 1.078 546 L CA 1.473 56.427 54.840 0.190 0.000 0.749 546 L CB -0.259 41.970 42.059 0.282 0.000 0.901 546 L HN 0.014 nan 8.230 nan 0.000 0.433 547 N N -0.744 118.069 118.700 0.188 0.000 2.069 547 N HA -0.210 4.508 4.740 -0.037 0.000 0.191 547 N C 1.859 177.462 175.510 0.154 0.000 1.031 547 N CA 1.718 54.860 53.050 0.154 0.000 0.852 547 N CB -0.538 38.024 38.487 0.126 0.000 1.018 547 N HN 0.549 nan 8.380 nan 0.000 0.423 548 H N -0.117 119.001 119.070 0.079 0.000 2.321 548 H HA -0.080 4.453 4.556 -0.038 0.000 0.300 548 H C 1.960 177.378 175.328 0.150 0.000 1.087 548 H CA 0.930 57.035 56.048 0.096 0.000 1.319 548 H CB -0.159 29.641 29.762 0.063 0.000 1.379 548 H HN 0.075 nan 8.280 nan 0.000 0.501 549 L N 0.924 122.300 121.223 0.256 0.000 2.083 549 L HA -0.137 4.180 4.340 -0.037 0.000 0.209 549 L C 2.422 179.411 176.870 0.199 0.000 1.083 549 L CA 1.035 55.992 54.840 0.196 0.000 0.752 549 L CB -0.509 41.644 42.059 0.157 0.000 0.899 549 L HN 0.160 nan 8.230 nan 0.000 0.433 550 L N -2.310 119.031 121.223 0.197 0.000 2.093 550 L HA -0.257 4.061 4.340 -0.037 0.000 0.208 550 L C 2.398 179.400 176.870 0.220 0.000 1.085 550 L CA 1.331 56.300 54.840 0.214 0.000 0.755 550 L CB -0.599 41.545 42.059 0.142 0.000 0.904 550 L HN 0.333 nan 8.230 nan 0.000 0.435 551 Y N 0.837 121.169 120.300 0.053 0.000 2.184 551 Y HA -0.252 4.275 4.550 -0.038 0.000 0.290 551 Y C 2.521 178.428 175.900 0.013 0.000 1.129 551 Y CA 1.538 59.638 58.100 -0.001 0.000 1.144 551 Y CB -0.091 38.334 38.460 -0.058 0.000 0.995 551 Y HN 0.149 nan 8.280 nan 0.000 0.513 552 Q N -0.322 119.545 119.800 0.111 0.000 2.488 552 Q HA -0.045 4.273 4.340 -0.037 0.000 0.211 552 Q C 1.317 177.296 176.000 -0.034 0.000 0.967 552 Q CA 0.554 56.371 55.803 0.023 0.000 0.926 552 Q CB 0.172 28.987 28.738 0.129 0.000 0.992 552 Q HN 0.250 nan 8.270 nan 0.000 0.506 553 R N -1.093 119.402 120.500 -0.009 0.000 2.362 553 R HA 0.184 4.502 4.340 -0.037 0.000 0.227 553 R C 0.879 177.028 176.300 -0.251 0.000 0.905 553 R CA 0.625 56.685 56.100 -0.067 0.000 1.067 553 R CB 0.722 31.079 30.300 0.094 0.000 1.078 553 R HN 0.324 nan 8.270 nan 0.000 0.516 554 G N 0.945 109.612 108.800 -0.221 0.000 2.162 554 G HA2 -0.330 3.608 3.960 -0.037 0.000 0.260 554 G HA3 -0.330 3.608 3.960 -0.037 0.000 0.260 554 G C -0.111 174.674 174.900 -0.192 0.000 0.976 554 G CA 0.125 45.072 45.100 -0.255 0.000 0.655 554 G HN 0.364 nan 8.290 nan 0.000 0.533 555 Y N -0.477 119.802 120.300 -0.035 0.000 2.425 555 Y HA 0.341 4.869 4.550 -0.037 0.000 0.331 555 Y C 1.583 177.498 175.900 0.025 0.000 1.157 555 Y CA 0.091 58.199 58.100 0.013 0.000 1.372 555 Y CB 0.470 38.941 38.460 0.018 0.000 1.253 555 Y HN 0.227 nan 8.280 nan 0.000 0.536 556 Y N 3.132 123.497 120.300 0.108 0.000 2.206 556 Y HA -0.109 4.419 4.550 -0.038 0.000 0.292 556 Y C 0.419 176.338 175.900 0.032 0.000 1.123 556 Y CA 1.224 59.327 58.100 0.005 0.000 1.142 556 Y CB 0.274 38.737 38.460 0.007 0.000 1.006 556 Y HN 0.752 nan 8.280 nan 0.000 0.518 557 N N -1.005 117.723 118.700 0.047 0.000 2.697 557 N HA 0.097 4.815 4.740 -0.037 0.000 0.272 557 N C 0.054 175.580 175.510 0.027 0.000 1.381 557 N CA -0.298 52.749 53.050 -0.005 0.000 0.797 557 N CB 0.593 39.094 38.487 0.024 0.000 1.523 557 N HN 0.314 nan 8.380 nan 0.000 0.518 558 L N 0.299 121.512 121.223 -0.017 0.000 2.046 558 L HA 0.027 4.345 4.340 -0.037 0.000 0.208 558 L C 1.768 178.572 176.870 -0.111 0.000 1.077 558 L CA 1.541 56.324 54.840 -0.095 0.000 0.747 558 L CB -0.239 41.761 42.059 -0.098 0.000 0.896 558 L HN 0.582 nan 8.230 nan 0.000 0.432 559 K N -0.436 119.938 120.400 -0.043 0.000 2.360 559 K HA -0.234 4.064 4.320 -0.037 0.000 0.201 559 K C 1.853 178.444 176.600 -0.015 0.000 1.046 559 K CA 1.319 57.586 56.287 -0.034 0.000 0.945 559 K CB -0.085 32.417 32.500 0.004 0.000 0.750 559 K HN 0.464 nan 8.250 nan 0.000 0.464 560 E N 0.401 120.614 120.200 0.022 0.000 2.285 560 E HA -0.078 4.250 4.350 -0.037 0.000 0.194 560 E C 1.469 178.070 176.600 0.002 0.000 0.997 560 E CA 0.508 56.959 56.400 0.085 0.000 0.845 560 E CB 0.163 30.005 29.700 0.235 0.000 0.782 560 E HN 0.321 nan 8.360 nan 0.000 0.491 561 A N 0.475 123.128 122.820 -0.278 0.000 2.195 561 A HA 0.174 4.471 4.320 -0.037 0.000 0.210 561 A C 0.899 178.335 177.584 -0.248 0.000 1.165 561 A CA -0.321 51.391 52.037 -0.541 0.000 0.806 561 A CB -0.034 18.297 19.000 -1.114 0.000 0.847 561 A HN 0.138 nan 8.150 nan 0.000 0.482 562 I N 1.010 121.474 120.570 -0.177 0.000 2.671 562 I HA 0.226 4.373 4.170 -0.037 0.000 0.285 562 I C 1.459 177.513 176.117 -0.106 0.000 1.148 562 I CA 1.195 62.392 61.300 -0.173 0.000 1.386 562 I CB -0.185 37.718 38.000 -0.162 0.000 1.406 562 I HN 0.420 nan 8.210 nan 0.000 0.540 563 G N 4.790 113.495 108.800 -0.158 0.000 2.147 563 G HA2 -0.319 3.619 3.960 -0.037 0.000 0.244 563 G HA3 -0.319 3.619 3.960 -0.037 0.000 0.244 563 G C 0.522 175.544 174.900 0.203 0.000 1.005 563 G CA -0.285 44.820 45.100 0.008 0.000 0.713 563 G HN 0.626 nan 8.290 nan 0.000 0.515 564 R N 0.014 120.595 120.500 0.135 0.000 4.390 564 R HA 0.581 4.898 4.340 -0.037 0.000 0.229 564 R C 0.919 177.334 176.300 0.191 0.000 1.674 564 R CA -0.202 56.011 56.100 0.189 0.000 1.526 564 R CB -0.205 30.226 30.300 0.218 0.000 1.418 564 R HN 0.131 nan 8.270 nan 0.000 0.790 565 K N -0.361 120.192 120.400 0.256 0.000 2.589 565 K HA 0.242 4.540 4.320 -0.037 0.000 0.198 565 K C -1.075 175.485 176.600 -0.068 0.000 1.114 565 K CA -0.179 56.158 56.287 0.083 0.000 1.070 565 K CB 0.165 32.673 32.500 0.014 0.000 0.860 565 K HN 0.391 nan 8.250 nan 0.000 0.536 566 H N 0.000 119.108 119.070 0.064 0.000 2.539 566 H HA 0.000 4.533 4.556 -0.038 0.000 0.296 566 H CA 0.000 56.075 56.048 0.046 0.000 1.023 566 H CB 0.000 29.793 29.762 0.052 0.000 1.292 566 H HN 0.000 nan 8.280 nan 0.000 0.496