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 2ewp_1_E DATA FIRST_RESID 237 DATA SEQUENCE IVSHLLVAEP EKIYAMPDPT VPDSDIKALT TLCDLADREL VVIIGWAKHI DATA SEQUENCE PGFSTLSLAD QMSLLQSAWM EILILGVVYR SLSFEDELVY ADDYIMDEDQ DATA SEQUENCE SKLAGLLDLN NAILQLVKKY KSMKLEKEEF VTLKAIALAN SDSMHIEDVE DATA SEQUENCE AVQKLQDVLH EALQDYEXXX XXEDPRRAGK MLMTLPLLRQ TSTKAVQHFY DATA SEQUENCE NIKLEGKVPM HKLFLEMLE 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 237 I HA 0.000 nan 4.170 nan 0.000 0.288 237 I C 0.000 176.124 176.117 0.011 0.000 1.063 237 I CA 0.000 61.320 61.300 0.033 0.000 1.566 237 I CB 0.000 38.007 38.000 0.012 0.000 1.214 238 V N 0.951 120.872 119.914 0.012 0.000 2.407 238 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 238 V C 2.502 178.601 176.094 0.008 0.000 1.055 238 V CA 2.661 64.947 62.300 -0.022 0.000 1.049 238 V CB -0.537 31.271 31.823 -0.025 0.000 0.662 238 V HN 0.581 nan 8.190 nan 0.000 0.455 239 S N -0.208 115.522 115.700 0.050 0.000 2.348 239 S HA -0.283 4.187 4.470 -0.000 0.000 0.221 239 S C 2.177 176.836 174.600 0.099 0.000 1.033 239 S CA 1.912 60.151 58.200 0.065 0.000 1.010 239 S CB -0.450 62.788 63.200 0.064 0.000 0.891 239 S HN 0.775 nan 8.310 nan 0.000 0.442 240 H N 0.969 120.030 119.070 -0.015 0.000 2.529 240 H HA 0.263 4.819 4.556 -0.000 0.000 0.277 240 H C 1.818 177.127 175.328 -0.032 0.000 0.999 240 H CA 0.943 56.975 56.048 -0.026 0.000 1.256 240 H CB -0.495 29.254 29.762 -0.021 0.000 1.402 240 H HN 0.393 nan 8.280 nan 0.000 0.566 241 L N -0.458 120.753 121.223 -0.021 0.000 2.056 241 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 241 L C 2.412 179.287 176.870 0.009 0.000 1.078 241 L CA 0.927 55.734 54.840 -0.053 0.000 0.749 241 L CB -0.344 41.681 42.059 -0.058 0.000 0.901 241 L HN 0.260 nan 8.230 nan 0.000 0.433 242 L N -1.046 120.183 121.223 0.011 0.000 2.083 242 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 242 L C 2.407 179.295 176.870 0.030 0.000 1.083 242 L CA 0.820 55.666 54.840 0.011 0.000 0.752 242 L CB -0.497 41.571 42.059 0.014 0.000 0.899 242 L HN 0.085 nan 8.230 nan 0.000 0.433 243 V N -0.246 119.704 119.914 0.059 0.000 2.667 243 V HA -0.143 3.977 4.120 -0.000 0.000 0.252 243 V C 2.550 178.656 176.094 0.020 0.000 1.065 243 V CA 1.478 63.807 62.300 0.048 0.000 1.083 243 V CB -0.610 31.250 31.823 0.061 0.000 0.692 243 V HN 0.449 nan 8.190 nan 0.000 0.468 244 A N -0.237 122.605 122.820 0.035 0.000 2.119 244 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 244 A C 1.235 178.918 177.584 0.164 0.000 1.152 244 A CA 0.269 52.300 52.037 -0.010 0.000 0.708 244 A CB -0.294 18.641 19.000 -0.108 0.000 0.805 244 A HN 0.489 nan 8.150 nan 0.000 0.460 245 E N 1.871 122.132 120.200 0.101 0.000 2.480 245 E HA 0.136 4.486 4.350 -0.000 0.000 0.258 245 E C -2.086 174.518 176.600 0.006 0.000 0.984 245 E CA -1.718 54.694 56.400 0.019 0.000 0.930 245 E CB 0.368 30.049 29.700 -0.032 0.000 0.936 245 E HN 0.336 nan 8.360 nan 0.000 0.466 246 P HA 0.064 nan 4.420 nan 0.000 0.272 246 P C -0.458 176.829 177.300 -0.022 0.000 1.240 246 P CA -0.322 62.773 63.100 -0.010 0.000 0.791 246 P CB 0.713 32.388 31.700 -0.041 0.000 0.978 247 E N 0.798 120.994 120.200 -0.007 0.000 2.345 247 E HA 0.121 4.471 4.350 -0.000 0.000 0.259 247 E C -0.153 176.413 176.600 -0.057 0.000 1.117 247 E CA -0.347 56.046 56.400 -0.012 0.000 0.913 247 E CB 0.329 30.037 29.700 0.014 0.000 1.057 247 E HN 0.149 nan 8.360 nan 0.000 0.432 248 K N 1.884 122.230 120.400 -0.090 0.000 2.489 248 K HA 0.110 4.430 4.320 -0.000 0.000 0.278 248 K C -0.200 176.186 176.600 -0.357 0.000 1.000 248 K CA 0.500 56.648 56.287 -0.230 0.000 1.012 248 K CB 0.219 32.551 32.500 -0.280 0.000 0.903 248 K HN 0.438 nan 8.250 nan 0.000 0.485 249 I N 2.657 122.989 120.570 -0.396 0.000 2.569 249 I HA 0.247 4.417 4.170 -0.000 0.000 0.296 249 I C -0.878 174.968 176.117 -0.452 0.000 1.028 249 I CA -1.031 60.071 61.300 -0.330 0.000 1.082 249 I CB 1.208 39.144 38.000 -0.107 0.000 1.264 249 I HN 0.393 nan 8.210 nan 0.000 0.429 250 Y N 3.091 123.409 120.300 0.030 0.000 2.360 250 Y HA 0.484 5.034 4.550 -0.000 0.000 0.337 250 Y C 0.933 176.836 175.900 0.004 0.000 1.039 250 Y CA -0.638 57.478 58.100 0.027 0.000 1.109 250 Y CB 1.842 40.315 38.460 0.021 0.000 1.201 250 Y HN 0.632 nan 8.280 nan 0.000 0.458 251 A N 2.806 125.706 122.820 0.133 0.000 1.968 251 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 251 A C 1.020 178.565 177.584 -0.064 0.000 1.169 251 A CA 0.613 52.641 52.037 -0.016 0.000 0.638 251 A CB -0.604 18.335 19.000 -0.101 0.000 0.812 251 A HN 0.946 nan 8.150 nan 0.000 0.446 252 M N -0.428 119.175 119.600 0.004 0.000 2.573 252 M HA -0.103 4.376 4.480 -0.000 0.000 0.184 252 M C -2.363 173.883 176.300 -0.090 0.000 0.953 252 M CA 0.138 55.426 55.300 -0.020 0.000 0.592 252 M CB -1.707 30.893 32.600 0.000 0.000 1.151 252 M HN 0.295 nan 8.290 nan 0.000 0.850 253 P HA 0.122 nan 4.420 nan 0.000 0.271 253 P C -0.386 176.874 177.300 -0.067 0.000 1.216 253 P CA 0.097 63.096 63.100 -0.169 0.000 0.771 253 P CB 0.587 32.172 31.700 -0.190 0.000 0.864 254 D N 4.635 124.998 120.400 -0.061 0.000 2.346 254 D HA 0.042 4.682 4.640 -0.000 0.000 0.260 254 D C -1.192 175.102 176.300 -0.011 0.000 1.252 254 D CA -1.998 51.983 54.000 -0.031 0.000 0.895 254 D CB 0.660 41.441 40.800 -0.031 0.000 1.097 254 D HN 0.215 nan 8.370 nan 0.000 0.489 255 P HA -0.086 nan 4.420 nan 0.000 0.229 255 P C 1.111 178.415 177.300 0.007 0.000 1.160 255 P CA 0.743 63.849 63.100 0.010 0.000 0.777 255 P CB -0.001 31.706 31.700 0.012 0.000 0.814 256 T N -2.587 111.967 114.554 0.001 0.000 2.867 256 T HA -0.003 4.347 4.350 -0.000 0.000 0.268 256 T C 1.014 175.715 174.700 0.001 0.000 1.057 256 T CA 0.349 62.449 62.100 0.000 0.000 1.136 256 T CB -1.129 67.737 68.868 -0.004 0.000 0.874 256 T HN -0.151 nan 8.240 nan 0.000 0.466 257 V N 4.542 124.455 119.914 -0.001 0.000 2.439 257 V HA 0.273 4.393 4.120 -0.000 0.000 0.271 257 V C -2.125 173.974 176.094 0.008 0.000 1.040 257 V CA -1.976 60.324 62.300 0.000 0.000 1.002 257 V CB 0.536 32.355 31.823 -0.007 0.000 1.000 257 V HN 0.306 nan 8.190 nan 0.000 0.477 258 P HA 0.081 nan 4.420 nan 0.000 0.267 258 P C -0.560 176.752 177.300 0.020 0.000 1.200 258 P CA -0.210 62.898 63.100 0.015 0.000 0.772 258 P CB 0.387 32.094 31.700 0.011 0.000 0.855 259 D N 0.473 120.890 120.400 0.028 0.000 2.424 259 D HA 0.364 5.004 4.640 -0.000 0.000 0.244 259 D C 0.195 176.513 176.300 0.030 0.000 1.134 259 D CA 0.901 54.924 54.000 0.038 0.000 0.881 259 D CB 0.133 40.960 40.800 0.044 0.000 1.191 259 D HN 0.365 nan 8.370 nan 0.000 0.445 260 S N 0.282 116.002 115.700 0.033 0.000 2.611 260 S HA 0.161 4.631 4.470 -0.000 0.000 0.270 260 S C 0.381 175.000 174.600 0.031 0.000 1.131 260 S CA -0.870 57.346 58.200 0.026 0.000 0.826 260 S CB 1.154 64.364 63.200 0.017 0.000 1.095 260 S HN 0.380 nan 8.310 nan 0.000 0.461 261 D N 1.274 121.690 120.400 0.028 0.000 2.158 261 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 261 D C 1.675 177.988 176.300 0.022 0.000 0.995 261 D CA 1.465 55.484 54.000 0.031 0.000 0.846 261 D CB -0.546 40.273 40.800 0.031 0.000 0.941 261 D HN 0.598 nan 8.370 nan 0.000 0.456 262 I N 0.872 121.449 120.570 0.011 0.000 2.113 262 I HA -0.243 3.927 4.170 -0.000 0.000 0.238 262 I C 2.858 178.971 176.117 -0.006 0.000 1.070 262 I CA 1.202 62.501 61.300 -0.003 0.000 1.332 262 I CB -0.389 37.607 38.000 -0.007 0.000 1.044 262 I HN -0.054 nan 8.210 nan 0.000 0.402 263 K N 1.347 121.747 120.400 -0.001 0.000 2.059 263 K HA -0.287 4.033 4.320 -0.000 0.000 0.212 263 K C 2.185 178.778 176.600 -0.011 0.000 1.050 263 K CA 1.964 58.246 56.287 -0.008 0.000 0.927 263 K CB -0.230 32.275 32.500 0.009 0.000 0.714 263 K HN 0.339 nan 8.250 nan 0.000 0.447 264 A N 1.256 124.098 122.820 0.038 0.000 1.908 264 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 264 A C 2.175 179.762 177.584 0.005 0.000 1.181 264 A CA 1.655 53.739 52.037 0.080 0.000 0.627 264 A CB -0.614 18.449 19.000 0.104 0.000 0.818 264 A HN 0.359 nan 8.150 nan 0.000 0.445 265 L N -0.972 120.250 121.223 -0.003 0.000 2.109 265 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 265 L C 2.766 179.615 176.870 -0.037 0.000 1.086 265 L CA 1.560 56.391 54.840 -0.015 0.000 0.760 265 L CB -0.939 41.111 42.059 -0.015 0.000 0.910 265 L HN 0.344 nan 8.230 nan 0.000 0.437 266 T N -1.042 113.484 114.554 -0.046 0.000 2.708 266 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 266 T C 1.923 176.568 174.700 -0.091 0.000 1.037 266 T CA 1.998 64.062 62.100 -0.059 0.000 1.146 266 T CB -0.393 68.442 68.868 -0.055 0.000 0.865 266 T HN 0.323 nan 8.240 nan 0.000 0.435 267 T N 2.539 117.007 114.554 -0.143 0.000 2.684 267 T HA -0.009 4.341 4.350 -0.000 0.000 0.267 267 T C 2.005 176.574 174.700 -0.217 0.000 1.036 267 T CA 1.061 63.003 62.100 -0.264 0.000 1.148 267 T CB -0.536 68.008 68.868 -0.541 0.000 0.863 267 T HN 0.246 nan 8.240 nan 0.000 0.436 268 L N 0.201 121.329 121.223 -0.158 0.000 2.093 268 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 268 L C 2.920 179.782 176.870 -0.015 0.000 1.085 268 L CA 0.687 55.464 54.840 -0.105 0.000 0.755 268 L CB -0.659 41.332 42.059 -0.112 0.000 0.904 268 L HN 0.385 nan 8.230 nan 0.000 0.435 269 C N -0.123 119.174 119.300 -0.006 0.000 2.432 269 C HA -0.194 4.266 4.460 -0.000 0.000 0.277 269 C C 2.579 177.573 174.990 0.008 0.000 1.249 269 C CA 1.231 60.265 59.018 0.026 0.000 1.725 269 C CB -0.614 27.128 27.740 0.004 0.000 2.028 269 C HN 0.566 nan 8.230 nan 0.000 0.477 270 D N 0.081 120.467 120.400 -0.025 0.000 2.183 270 D HA -0.088 4.552 4.640 -0.000 0.000 0.203 270 D C 1.927 178.219 176.300 -0.013 0.000 0.969 270 D CA 0.617 54.603 54.000 -0.025 0.000 0.842 270 D CB -0.277 40.498 40.800 -0.041 0.000 0.957 270 D HN 0.333 nan 8.370 nan 0.000 0.484 271 L N 0.701 121.913 121.223 -0.019 0.000 1.988 271 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 271 L C 2.243 179.137 176.870 0.039 0.000 1.071 271 L CA 2.287 57.131 54.840 0.006 0.000 0.744 271 L CB -1.157 40.905 42.059 0.005 0.000 0.893 271 L HN 0.013 nan 8.230 nan 0.000 0.433 272 A N -0.649 122.209 122.820 0.063 0.000 1.917 272 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 272 A C 2.016 179.633 177.584 0.056 0.000 1.182 272 A CA 2.091 54.187 52.037 0.097 0.000 0.633 272 A CB -1.039 18.051 19.000 0.149 0.000 0.819 272 A HN 0.599 nan 8.150 nan 0.000 0.448 273 D N -0.629 119.785 120.400 0.024 0.000 2.123 273 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 273 D C 2.208 178.514 176.300 0.011 0.000 0.992 273 D CA 1.317 55.315 54.000 -0.004 0.000 0.833 273 D CB -0.307 40.484 40.800 -0.015 0.000 0.954 273 D HN 0.491 nan 8.370 nan 0.000 0.455 274 R N 0.446 120.957 120.500 0.019 0.000 2.115 274 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 274 R C 2.198 178.516 176.300 0.030 0.000 1.100 274 R CA 0.622 56.737 56.100 0.024 0.000 0.980 274 R CB -0.003 30.312 30.300 0.024 0.000 0.875 274 R HN 0.312 nan 8.270 nan 0.000 0.445 275 E N 0.823 121.044 120.200 0.035 0.000 2.077 275 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 275 E C 1.984 178.616 176.600 0.053 0.000 0.989 275 E CA 0.973 57.395 56.400 0.036 0.000 0.800 275 E CB -0.065 29.664 29.700 0.049 0.000 0.746 275 E HN 0.271 nan 8.360 nan 0.000 0.452 276 L N 0.580 121.846 121.223 0.071 0.000 2.131 276 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 276 L C 2.420 179.352 176.870 0.103 0.000 1.092 276 L CA 0.566 55.469 54.840 0.105 0.000 0.759 276 L CB -0.340 41.777 42.059 0.096 0.000 0.903 276 L HN 0.044 nan 8.230 nan 0.000 0.435 277 V N -0.196 119.763 119.914 0.075 0.000 2.261 277 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 277 V C 2.479 178.620 176.094 0.078 0.000 1.047 277 V CA 1.989 64.333 62.300 0.073 0.000 1.015 277 V CB -0.521 31.334 31.823 0.053 0.000 0.642 277 V HN 0.464 nan 8.190 nan 0.000 0.446 278 V N -1.761 118.195 119.914 0.070 0.000 2.548 278 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 278 V C 2.164 178.331 176.094 0.121 0.000 1.055 278 V CA 1.618 63.969 62.300 0.084 0.000 1.065 278 V CB -0.817 31.038 31.823 0.053 0.000 0.681 278 V HN 0.435 nan 8.190 nan 0.000 0.462 279 I N 0.201 120.828 120.570 0.095 0.000 2.208 279 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 279 I C 2.494 178.744 176.117 0.222 0.000 1.097 279 I CA 2.234 63.619 61.300 0.142 0.000 1.363 279 I CB -0.223 37.825 38.000 0.081 0.000 1.051 279 I HN 0.271 nan 8.210 nan 0.000 0.413 280 I N 0.200 120.833 120.570 0.104 0.000 2.353 280 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 280 I C 2.638 178.761 176.117 0.011 0.000 1.119 280 I CA 1.354 62.669 61.300 0.024 0.000 1.417 280 I CB -0.751 37.274 38.000 0.042 0.000 1.078 280 I HN 0.213 nan 8.210 nan 0.000 0.421 281 G N 0.295 109.137 108.800 0.070 0.000 2.440 281 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 281 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 281 G C 1.427 176.396 174.900 0.115 0.000 1.154 281 G CA 0.716 45.859 45.100 0.072 0.000 0.767 281 G HN 0.553 nan 8.290 nan 0.000 0.552 282 W N 1.920 123.207 121.300 -0.021 0.000 2.335 282 W HA 0.022 4.682 4.660 -0.000 0.000 0.311 282 W C 2.632 179.041 176.519 -0.183 0.000 1.213 282 W CA 2.299 59.618 57.345 -0.043 0.000 1.274 282 W CB -0.355 29.041 29.460 -0.106 0.000 1.148 282 W HN 0.245 nan 8.180 nan 0.000 0.498 283 A N 1.047 123.522 122.820 -0.574 0.000 1.933 283 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 283 A C 2.043 179.062 177.584 -0.943 0.000 1.175 283 A CA 1.967 53.272 52.037 -1.220 0.000 0.628 283 A CB -0.776 17.436 19.000 -1.314 0.000 0.814 283 A HN 0.343 nan 8.150 nan 0.000 0.444 284 K N -0.524 119.599 120.400 -0.463 0.000 2.113 284 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 284 K C 1.297 177.697 176.600 -0.333 0.000 1.047 284 K CA 1.406 57.543 56.287 -0.251 0.000 0.928 284 K CB -0.465 31.862 32.500 -0.288 0.000 0.716 284 K HN 0.647 nan 8.250 nan 0.000 0.446 285 H N 0.029 118.936 119.070 -0.271 0.000 2.543 285 H HA 0.166 4.722 4.556 -0.000 0.000 0.269 285 H C 0.561 175.593 175.328 -0.494 0.000 1.005 285 H CA 0.281 56.161 56.048 -0.281 0.000 1.146 285 H CB -0.177 29.439 29.762 -0.244 0.000 1.353 285 H HN 0.105 nan 8.280 nan 0.000 0.595 286 I N 1.410 121.735 120.570 -0.407 0.000 2.385 286 I HA 0.121 4.291 4.170 -0.000 0.000 0.294 286 I C -1.329 174.703 176.117 -0.142 0.000 0.988 286 I CA -2.081 58.988 61.300 -0.385 0.000 1.265 286 I CB 1.624 39.280 38.000 -0.574 0.000 1.388 286 I HN -0.135 nan 8.210 nan 0.000 0.480 287 P HA -0.235 nan 4.420 nan 0.000 0.225 287 P C 1.432 178.736 177.300 0.007 0.000 0.928 287 P CA 1.500 64.588 63.100 -0.020 0.000 1.055 287 P CB -0.098 31.590 31.700 -0.021 0.000 0.635 288 G N -1.788 107.016 108.800 0.006 0.000 2.507 288 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.221 288 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.221 288 G C 1.448 176.347 174.900 -0.003 0.000 1.119 288 G CA 0.769 45.868 45.100 -0.002 0.000 0.751 288 G HN 0.239 nan 8.290 nan 0.000 0.574 289 F N 2.134 122.013 119.950 -0.118 0.000 2.063 289 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 289 F C 2.913 178.645 175.800 -0.113 0.000 1.105 289 F CA 2.237 60.157 58.000 -0.134 0.000 1.215 289 F CB -0.233 38.643 39.000 -0.206 0.000 0.972 289 F HN 0.179 nan 8.300 nan 0.000 0.483 290 S N -1.078 114.658 115.700 0.059 0.000 2.423 290 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 290 S C 1.958 176.505 174.600 -0.088 0.000 1.014 290 S CA 1.473 59.664 58.200 -0.014 0.000 0.965 290 S CB -0.697 62.515 63.200 0.019 0.000 0.785 290 S HN 0.691 nan 8.310 nan 0.000 0.495 291 T N 0.031 114.538 114.554 -0.079 0.000 3.088 291 T HA 0.236 4.586 4.350 -0.000 0.000 0.259 291 T C 0.655 175.290 174.700 -0.108 0.000 1.122 291 T CA 0.017 62.073 62.100 -0.075 0.000 1.095 291 T CB -0.439 68.401 68.868 -0.045 0.000 0.930 291 T HN 0.140 nan 8.240 nan 0.000 0.508 292 L N 2.533 123.651 121.223 -0.175 0.000 2.476 292 L HA 0.258 4.598 4.340 -0.000 0.000 0.264 292 L C 0.840 177.597 176.870 -0.189 0.000 1.224 292 L CA -0.790 53.931 54.840 -0.198 0.000 0.821 292 L CB 0.293 42.170 42.059 -0.304 0.000 1.101 292 L HN 0.230 nan 8.230 nan 0.000 0.488 293 S N 0.832 116.444 115.700 -0.146 0.000 2.560 293 S HA -0.044 4.426 4.470 -0.000 0.000 0.276 293 S C 0.860 175.372 174.600 -0.147 0.000 1.350 293 S CA -0.666 57.464 58.200 -0.116 0.000 1.024 293 S CB 0.587 63.738 63.200 -0.082 0.000 0.864 293 S HN 0.459 nan 8.310 nan 0.000 0.536 294 L N 1.685 122.848 121.223 -0.100 0.000 2.093 294 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 294 L C 2.380 179.211 176.870 -0.065 0.000 1.085 294 L CA 2.052 56.842 54.840 -0.085 0.000 0.755 294 L CB -1.422 40.613 42.059 -0.040 0.000 0.904 294 L HN 0.877 nan 8.230 nan 0.000 0.435 295 A N -1.013 121.777 122.820 -0.050 0.000 1.898 295 A HA -0.172 4.147 4.320 -0.000 0.000 0.216 295 A C 1.959 179.527 177.584 -0.028 0.000 1.181 295 A CA 1.711 53.733 52.037 -0.023 0.000 0.620 295 A CB -0.607 18.381 19.000 -0.021 0.000 0.819 295 A HN 0.465 nan 8.150 nan 0.000 0.442 296 D N -0.319 120.039 120.400 -0.072 0.000 2.117 296 D HA -0.127 4.512 4.640 -0.000 0.000 0.198 296 D C 2.176 178.388 176.300 -0.147 0.000 0.982 296 D CA 1.304 55.253 54.000 -0.086 0.000 0.828 296 D CB -0.453 40.283 40.800 -0.108 0.000 0.967 296 D HN 0.603 nan 8.370 nan 0.000 0.464 297 Q N -0.062 119.562 119.800 -0.293 0.000 2.061 297 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 297 Q C 2.243 178.211 176.000 -0.054 0.000 0.984 297 Q CA 1.034 56.553 55.803 -0.473 0.000 0.846 297 Q CB -0.122 28.236 28.738 -0.633 0.000 0.902 297 Q HN 0.273 nan 8.270 nan 0.000 0.421 298 M N -0.119 119.480 119.600 -0.000 0.000 2.175 298 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 298 M C 1.989 178.382 176.300 0.156 0.000 1.063 298 M CA 1.217 56.585 55.300 0.113 0.000 1.119 298 M CB 0.175 32.855 32.600 0.133 0.000 1.377 298 M HN 0.096 nan 8.290 nan 0.000 0.415 299 S N 0.777 116.544 115.700 0.112 0.000 2.368 299 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 299 S C 1.734 176.420 174.600 0.143 0.000 1.029 299 S CA 0.998 59.281 58.200 0.139 0.000 0.988 299 S CB -0.361 62.901 63.200 0.104 0.000 0.838 299 S HN 0.446 nan 8.310 nan 0.000 0.462 300 L N 1.097 122.388 121.223 0.115 0.000 2.012 300 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 300 L C 2.301 179.256 176.870 0.142 0.000 1.073 300 L CA 1.216 56.137 54.840 0.134 0.000 0.748 300 L CB -0.660 41.508 42.059 0.181 0.000 0.891 300 L HN 0.293 nan 8.230 nan 0.000 0.431 301 L N -0.602 120.682 121.223 0.101 0.000 2.042 301 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 301 L C 2.740 179.693 176.870 0.138 0.000 1.076 301 L CA 1.349 56.141 54.840 -0.081 0.000 0.749 301 L CB -0.502 41.235 42.059 -0.537 0.000 0.893 301 L HN 0.402 nan 8.230 nan 0.000 0.432 302 Q N -0.357 119.652 119.800 0.349 0.000 2.084 302 Q HA -0.194 4.145 4.340 -0.000 0.000 0.202 302 Q C 2.189 178.501 176.000 0.521 0.000 0.978 302 Q CA 1.990 58.198 55.803 0.674 0.000 0.844 302 Q CB 0.093 29.133 28.738 0.502 0.000 0.898 302 Q HN 0.413 nan 8.270 nan 0.000 0.426 303 S N -0.443 115.428 115.700 0.285 0.000 2.436 303 S HA 0.055 4.524 4.470 -0.000 0.000 0.228 303 S C 1.499 176.139 174.600 0.067 0.000 1.014 303 S CA 0.771 59.062 58.200 0.151 0.000 0.950 303 S CB 0.238 63.501 63.200 0.105 0.000 0.784 303 S HN 0.525 nan 8.310 nan 0.000 0.504 304 A N 0.862 123.747 122.820 0.107 0.000 2.288 304 A HA 0.168 4.488 4.320 -0.000 0.000 0.216 304 A C 1.721 179.325 177.584 0.034 0.000 1.199 304 A CA -0.204 51.861 52.037 0.046 0.000 0.891 304 A CB -0.495 18.554 19.000 0.081 0.000 0.923 304 A HN 0.762 nan 8.150 nan 0.000 0.500 305 W N -0.749 120.579 121.300 0.048 0.000 2.338 305 W HA -0.217 4.443 4.660 -0.000 0.000 0.304 305 W C 1.454 177.983 176.519 0.016 0.000 1.212 305 W CA 1.632 59.005 57.345 0.047 0.000 1.264 305 W CB -0.974 28.596 29.460 0.183 0.000 1.142 305 W HN 0.328 nan 8.180 nan 0.000 0.512 306 M N 1.828 120.966 119.600 -0.771 0.000 2.175 306 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 306 M C 2.107 178.248 176.300 -0.264 0.000 1.063 306 M CA 1.940 56.834 55.300 -0.677 0.000 1.119 306 M CB -0.660 31.341 32.600 -0.997 0.000 1.377 306 M HN 0.008 nan 8.290 nan 0.000 0.415 307 E N -0.261 119.816 120.200 -0.205 0.000 2.118 307 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 307 E C 1.934 178.506 176.600 -0.047 0.000 0.992 307 E CA 1.644 57.988 56.400 -0.093 0.000 0.804 307 E CB -0.278 29.385 29.700 -0.061 0.000 0.741 307 E HN 0.574 nan 8.360 nan 0.000 0.458 308 I N 0.662 121.208 120.570 -0.041 0.000 2.233 308 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 308 I C 2.277 178.364 176.117 -0.050 0.000 1.093 308 I CA 0.743 62.001 61.300 -0.071 0.000 1.380 308 I CB -0.165 37.784 38.000 -0.085 0.000 1.067 308 I HN 0.100 nan 8.210 nan 0.000 0.413 309 L N 0.471 121.699 121.223 0.008 0.000 2.012 309 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 309 L C 2.553 179.439 176.870 0.025 0.000 1.073 309 L CA 1.700 56.567 54.840 0.044 0.000 0.748 309 L CB -0.498 41.630 42.059 0.114 0.000 0.891 309 L HN 0.236 nan 8.230 nan 0.000 0.431 310 I N -0.853 119.719 120.570 0.003 0.000 2.202 310 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 310 I C 2.451 178.579 176.117 0.018 0.000 1.091 310 I CA 0.815 62.112 61.300 -0.005 0.000 1.368 310 I CB -0.172 37.815 38.000 -0.022 0.000 1.058 310 I HN 0.201 nan 8.210 nan 0.000 0.410 311 L N 1.215 122.471 121.223 0.055 0.000 2.079 311 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 311 L C 2.306 179.292 176.870 0.193 0.000 1.081 311 L CA 2.145 57.075 54.840 0.149 0.000 0.752 311 L CB -1.282 40.872 42.059 0.158 0.000 0.896 311 L HN 0.217 nan 8.230 nan 0.000 0.433 312 G N -1.416 107.467 108.800 0.138 0.000 2.421 312 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 312 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 312 G C 1.568 176.458 174.900 -0.016 0.000 1.171 312 G CA 1.042 46.211 45.100 0.114 0.000 0.775 312 G HN 0.318 nan 8.290 nan 0.000 0.543 313 V N 0.567 120.445 119.914 -0.060 0.000 2.332 313 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 313 V C 3.039 179.029 176.094 -0.173 0.000 1.055 313 V CA 1.524 63.718 62.300 -0.176 0.000 1.038 313 V CB -0.527 31.116 31.823 -0.299 0.000 0.651 313 V HN 0.237 nan 8.190 nan 0.000 0.450 314 V N -1.068 118.791 119.914 -0.091 0.000 2.332 314 V HA -0.310 3.809 4.120 -0.000 0.000 0.248 314 V C 2.175 178.219 176.094 -0.083 0.000 1.055 314 V CA 2.536 64.810 62.300 -0.042 0.000 1.038 314 V CB -0.712 31.166 31.823 0.092 0.000 0.651 314 V HN 0.674 nan 8.190 nan 0.000 0.450 315 Y N 0.986 121.092 120.300 -0.323 0.000 2.263 315 Y HA -0.116 4.434 4.550 -0.000 0.000 0.292 315 Y C 2.645 178.329 175.900 -0.361 0.000 1.130 315 Y CA 1.486 59.259 58.100 -0.546 0.000 1.179 315 Y CB -0.104 37.545 38.460 -1.352 0.000 0.998 315 Y HN 0.097 nan 8.280 nan 0.000 0.532 316 R N -0.853 119.523 120.500 -0.208 0.000 2.189 316 R HA -0.068 4.272 4.340 -0.000 0.000 0.223 316 R C 1.924 178.090 176.300 -0.224 0.000 1.092 316 R CA 1.233 57.218 56.100 -0.192 0.000 0.989 316 R CB -0.245 29.965 30.300 -0.151 0.000 0.876 316 R HN 0.192 nan 8.270 nan 0.000 0.457 317 S N 0.903 116.465 115.700 -0.230 0.000 2.603 317 S HA 0.125 4.595 4.470 -0.000 0.000 0.220 317 S C 1.640 176.235 174.600 -0.009 0.000 0.967 317 S CA 0.206 58.298 58.200 -0.181 0.000 0.920 317 S CB 0.100 63.182 63.200 -0.196 0.000 0.773 317 S HN 0.234 nan 8.310 nan 0.000 0.529 318 L N 1.694 122.856 121.223 -0.101 0.000 2.362 318 L HA -0.020 4.320 4.340 -0.000 0.000 0.219 318 L C 1.764 178.612 176.870 -0.037 0.000 1.134 318 L CA 0.949 55.725 54.840 -0.107 0.000 0.807 318 L CB -0.422 41.466 42.059 -0.286 0.000 0.927 318 L HN 0.357 nan 8.230 nan 0.000 0.447 319 S N -1.764 113.969 115.700 0.054 0.000 2.574 319 S HA 0.312 4.782 4.470 -0.000 0.000 0.242 319 S C -0.054 174.423 174.600 -0.205 0.000 0.982 319 S CA -0.687 57.469 58.200 -0.072 0.000 0.977 319 S CB -0.219 62.888 63.200 -0.154 0.000 0.814 319 S HN 0.069 nan 8.310 nan 0.000 0.464 320 F N 1.151 121.047 119.950 -0.089 0.000 2.598 320 F HA 0.624 5.151 4.527 -0.000 0.000 0.327 320 F C 0.251 176.013 175.800 -0.063 0.000 1.057 320 F CA -1.016 56.942 58.000 -0.070 0.000 0.957 320 F CB 1.301 40.256 39.000 -0.074 0.000 1.278 320 F HN -0.039 nan 8.300 nan 0.000 0.484 321 E N 1.272 121.550 120.200 0.129 0.000 2.155 321 E HA 0.198 4.548 4.350 -0.000 0.000 0.264 321 E C -1.069 175.562 176.600 0.051 0.000 0.886 321 E CA -0.313 56.118 56.400 0.053 0.000 0.752 321 E CB 1.301 31.008 29.700 0.012 0.000 1.133 321 E HN 0.571 nan 8.360 nan 0.000 0.414 322 D N 1.883 122.297 120.400 0.024 0.000 2.837 322 D HA -0.198 4.442 4.640 -0.000 0.000 0.230 322 D C -0.316 175.984 176.300 0.001 0.000 1.152 322 D CA 1.254 55.257 54.000 0.005 0.000 0.736 322 D CB -0.775 40.026 40.800 0.003 0.000 1.084 322 D HN 0.530 nan 8.370 nan 0.000 0.429 323 E N -0.682 119.519 120.200 0.000 0.000 2.356 323 E HA 0.602 4.951 4.350 -0.000 0.000 0.275 323 E C -0.337 176.185 176.600 -0.131 0.000 0.904 323 E CA -0.816 55.559 56.400 -0.041 0.000 0.757 323 E CB 2.149 31.857 29.700 0.013 0.000 1.232 323 E HN -0.035 nan 8.360 nan 0.000 0.442 324 L N 1.894 122.996 121.223 -0.201 0.000 2.322 324 L HA 0.465 4.805 4.340 -0.000 0.000 0.281 324 L C -0.655 175.962 176.870 -0.421 0.000 1.014 324 L CA -1.049 53.593 54.840 -0.331 0.000 0.815 324 L CB 1.882 43.710 42.059 -0.384 0.000 1.247 324 L HN 0.279 nan 8.230 nan 0.000 0.421 325 V N 3.798 123.418 119.914 -0.489 0.000 2.247 325 V HA 0.088 4.208 4.120 -0.000 0.000 0.262 325 V C 0.374 176.295 176.094 -0.289 0.000 1.096 325 V CA -0.264 61.777 62.300 -0.431 0.000 0.895 325 V CB 0.153 31.614 31.823 -0.603 0.000 1.141 325 V HN 0.637 nan 8.190 nan 0.000 0.478 326 Y N 2.606 122.854 120.300 -0.086 0.000 2.274 326 Y HA 0.194 4.744 4.550 -0.000 0.000 0.290 326 Y C 1.357 177.265 175.900 0.013 0.000 1.145 326 Y CA 1.294 59.401 58.100 0.012 0.000 1.203 326 Y CB 0.205 38.751 38.460 0.142 0.000 0.984 326 Y HN 0.662 nan 8.280 nan 0.000 0.533 327 A N -1.354 121.570 122.820 0.172 0.000 2.599 327 A HA 0.374 4.694 4.320 -0.000 0.000 0.290 327 A C -0.085 177.546 177.584 0.077 0.000 1.101 327 A CA -0.449 51.637 52.037 0.081 0.000 0.674 327 A CB 0.199 19.266 19.000 0.110 0.000 1.277 327 A HN -0.023 nan 8.150 nan 0.000 0.419 328 D N 0.599 121.046 120.400 0.079 0.000 2.203 328 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 328 D C 0.788 177.204 176.300 0.192 0.000 0.997 328 D CA 2.292 56.382 54.000 0.151 0.000 0.863 328 D CB 0.108 41.059 40.800 0.252 0.000 0.928 328 D HN 0.649 nan 8.370 nan 0.000 0.458 329 D N -2.049 118.500 120.400 0.248 0.000 2.440 329 D HA -0.049 4.591 4.640 -0.000 0.000 0.216 329 D C -0.520 175.956 176.300 0.293 0.000 1.150 329 D CA -0.484 53.656 54.000 0.232 0.000 0.832 329 D CB -0.404 40.533 40.800 0.228 0.000 0.992 329 D HN 0.108 nan 8.370 nan 0.000 0.502 330 Y N 0.836 121.185 120.300 0.082 0.000 2.359 330 Y HA 0.409 4.959 4.550 -0.000 0.000 0.336 330 Y C -1.514 174.442 175.900 0.094 0.000 1.098 330 Y CA -1.296 56.852 58.100 0.080 0.000 1.272 330 Y CB 0.632 39.138 38.460 0.077 0.000 1.112 330 Y HN -0.147 nan 8.280 nan 0.000 0.481 331 I N 5.807 126.298 120.570 -0.132 0.000 2.474 331 I HA 0.493 4.663 4.170 -0.000 0.000 0.294 331 I C -0.528 175.448 176.117 -0.235 0.000 1.005 331 I CA -0.825 60.368 61.300 -0.178 0.000 1.113 331 I CB 2.062 39.971 38.000 -0.151 0.000 1.289 331 I HN 0.486 nan 8.210 nan 0.000 0.436 332 M N 6.033 125.535 119.600 -0.164 0.000 2.181 332 M HA 0.282 4.762 4.480 -0.000 0.000 0.323 332 M C -1.223 175.036 176.300 -0.069 0.000 1.004 332 M CA -0.708 54.520 55.300 -0.119 0.000 0.941 332 M CB 1.392 33.997 32.600 0.008 0.000 1.579 332 M HN 0.611 nan 8.290 nan 0.000 0.427 333 D N 1.880 122.250 120.400 -0.050 0.000 2.529 333 D HA 0.124 4.764 4.640 -0.000 0.000 0.273 333 D C 0.596 176.886 176.300 -0.017 0.000 1.197 333 D CA -0.449 53.536 54.000 -0.025 0.000 1.070 333 D CB 0.450 41.243 40.800 -0.011 0.000 1.134 333 D HN 0.687 nan 8.370 nan 0.000 0.590 334 E N -0.491 119.702 120.200 -0.011 0.000 2.065 334 E HA -0.271 4.079 4.350 -0.000 0.000 0.201 334 E C 1.018 177.615 176.600 -0.005 0.000 1.016 334 E CA 1.750 58.145 56.400 -0.008 0.000 0.818 334 E CB 0.007 29.703 29.700 -0.006 0.000 0.749 334 E HN 0.396 nan 8.360 nan 0.000 0.453 335 D N -0.081 120.317 120.400 -0.004 0.000 2.144 335 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 335 D C 2.019 178.319 176.300 -0.001 0.000 0.984 335 D CA 1.008 55.007 54.000 -0.001 0.000 0.834 335 D CB -0.141 40.659 40.800 -0.000 0.000 0.955 335 D HN 0.378 nan 8.370 nan 0.000 0.465 336 Q N 0.177 119.972 119.800 -0.009 0.000 2.187 336 Q HA -0.009 4.331 4.340 -0.000 0.000 0.199 336 Q C 2.296 178.295 176.000 -0.002 0.000 0.957 336 Q CA 0.643 56.438 55.803 -0.014 0.000 0.857 336 Q CB 0.170 28.879 28.738 -0.050 0.000 0.929 336 Q HN 0.062 nan 8.270 nan 0.000 0.453 337 S N 0.861 116.564 115.700 0.005 0.000 2.368 337 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 337 S C 1.679 176.291 174.600 0.020 0.000 1.029 337 S CA 0.978 59.191 58.200 0.023 0.000 0.988 337 S CB -0.026 63.186 63.200 0.020 0.000 0.838 337 S HN 0.280 nan 8.310 nan 0.000 0.462 338 K N 1.103 121.510 120.400 0.011 0.000 2.009 338 K HA -0.065 4.255 4.320 -0.000 0.000 0.210 338 K C 2.052 178.663 176.600 0.019 0.000 1.049 338 K CA 1.096 57.389 56.287 0.011 0.000 0.929 338 K CB -0.565 31.939 32.500 0.007 0.000 0.714 338 K HN 0.313 nan 8.250 nan 0.000 0.440 339 L N 0.501 121.735 121.223 0.019 0.000 2.127 339 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 339 L C 2.320 179.211 176.870 0.034 0.000 1.089 339 L CA 0.944 55.798 54.840 0.023 0.000 0.757 339 L CB -0.364 41.708 42.059 0.021 0.000 0.899 339 L HN 0.222 nan 8.230 nan 0.000 0.434 340 A N -0.793 122.051 122.820 0.039 0.000 2.208 340 A HA 0.238 4.558 4.320 -0.000 0.000 0.209 340 A C 1.659 179.290 177.584 0.079 0.000 1.161 340 A CA 0.682 52.753 52.037 0.056 0.000 0.782 340 A CB -0.376 18.658 19.000 0.057 0.000 0.816 340 A HN 0.502 nan 8.150 nan 0.000 0.477 341 G N -0.937 107.900 108.800 0.061 0.000 2.198 341 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 341 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 341 G C 0.346 175.266 174.900 0.033 0.000 1.025 341 G CA 0.556 45.695 45.100 0.063 0.000 0.769 341 G HN 0.613 nan 8.290 nan 0.000 0.507 342 L N -0.810 120.429 121.223 0.027 0.000 3.014 342 L HA 0.347 4.687 4.340 -0.000 0.000 0.263 342 L C 2.201 179.066 176.870 -0.008 0.000 1.207 342 L CA -0.434 54.408 54.840 0.004 0.000 1.017 342 L CB 0.226 42.330 42.059 0.075 0.000 1.360 342 L HN 0.230 nan 8.230 nan 0.000 0.560 343 L N 0.554 121.768 121.223 -0.015 0.000 1.970 343 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 343 L C 1.960 178.814 176.870 -0.027 0.000 1.071 343 L CA 2.144 56.975 54.840 -0.015 0.000 0.751 343 L CB -0.280 41.772 42.059 -0.012 0.000 0.889 343 L HN 0.234 nan 8.230 nan 0.000 0.432 344 D N -0.672 119.703 120.400 -0.042 0.000 2.097 344 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 344 D C 2.198 178.469 176.300 -0.049 0.000 0.989 344 D CA 1.444 55.416 54.000 -0.046 0.000 0.827 344 D CB -0.439 40.329 40.800 -0.055 0.000 0.966 344 D HN 0.279 nan 8.370 nan 0.000 0.456 345 L N 1.268 122.453 121.223 -0.064 0.000 2.012 345 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 345 L C 1.502 178.357 176.870 -0.026 0.000 1.073 345 L CA 1.777 56.588 54.840 -0.048 0.000 0.748 345 L CB -0.695 41.332 42.059 -0.054 0.000 0.891 345 L HN -0.083 nan 8.230 nan 0.000 0.431 346 N N -0.478 118.214 118.700 -0.014 0.000 2.300 346 N HA -0.100 4.639 4.740 -0.000 0.000 0.179 346 N C 1.567 177.058 175.510 -0.032 0.000 1.016 346 N CA 0.798 53.839 53.050 -0.015 0.000 0.876 346 N CB -0.473 38.018 38.487 0.008 0.000 0.979 346 N HN 0.368 nan 8.380 nan 0.000 0.432 347 N N 1.112 119.794 118.700 -0.030 0.000 2.104 347 N HA -0.088 4.652 4.740 -0.000 0.000 0.190 347 N C 1.545 177.031 175.510 -0.039 0.000 1.024 347 N CA 1.207 54.237 53.050 -0.033 0.000 0.853 347 N CB -0.323 38.147 38.487 -0.029 0.000 1.008 347 N HN 0.244 nan 8.380 nan 0.000 0.424 348 A N 0.920 123.716 122.820 -0.039 0.000 1.898 348 A HA -0.006 4.313 4.320 -0.000 0.000 0.216 348 A C 2.322 179.876 177.584 -0.050 0.000 1.181 348 A CA 0.752 52.763 52.037 -0.044 0.000 0.620 348 A CB -0.578 18.398 19.000 -0.040 0.000 0.819 348 A HN 0.211 nan 8.150 nan 0.000 0.442 349 I N -0.369 120.173 120.570 -0.048 0.000 2.286 349 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 349 I C 2.201 178.281 176.117 -0.062 0.000 1.115 349 I CA 0.994 62.262 61.300 -0.054 0.000 1.392 349 I CB -0.231 37.731 38.000 -0.062 0.000 1.065 349 I HN 0.266 nan 8.210 nan 0.000 0.418 350 L N -0.169 121.018 121.223 -0.060 0.000 2.217 350 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 350 L C 2.554 179.389 176.870 -0.059 0.000 1.107 350 L CA 0.946 55.752 54.840 -0.057 0.000 0.783 350 L CB -0.421 41.610 42.059 -0.048 0.000 0.919 350 L HN 0.299 nan 8.230 nan 0.000 0.442 351 Q N -0.493 119.269 119.800 -0.065 0.000 2.124 351 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 351 Q C 2.183 178.112 176.000 -0.119 0.000 0.977 351 Q CA 1.305 57.061 55.803 -0.078 0.000 0.850 351 Q CB -0.109 28.585 28.738 -0.073 0.000 0.901 351 Q HN 0.324 nan 8.270 nan 0.000 0.429 352 L N -0.096 121.046 121.223 -0.134 0.000 2.156 352 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 352 L C 2.020 178.755 176.870 -0.226 0.000 1.095 352 L CA 1.237 55.935 54.840 -0.236 0.000 0.770 352 L CB -0.426 41.545 42.059 -0.147 0.000 0.914 352 L HN -0.017 nan 8.230 nan 0.000 0.439 353 V N -0.626 119.246 119.914 -0.070 0.000 2.237 353 V HA -0.322 3.798 4.120 -0.000 0.000 0.245 353 V C 2.665 178.749 176.094 -0.016 0.000 1.046 353 V CA 1.865 64.167 62.300 0.004 0.000 1.007 353 V CB -0.826 30.987 31.823 -0.016 0.000 0.638 353 V HN 0.350 nan 8.190 nan 0.000 0.445 354 K N -0.335 120.038 120.400 -0.045 0.000 2.049 354 K HA -0.324 3.996 4.320 -0.000 0.000 0.219 354 K C 2.436 179.007 176.600 -0.049 0.000 1.056 354 K CA 2.254 58.516 56.287 -0.041 0.000 0.946 354 K CB -0.824 31.647 32.500 -0.049 0.000 0.723 354 K HN 0.490 nan 8.250 nan 0.000 0.453 355 K N -1.025 119.305 120.400 -0.117 0.000 2.020 355 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 355 K C 2.292 178.854 176.600 -0.064 0.000 1.050 355 K CA 2.096 58.294 56.287 -0.148 0.000 0.929 355 K CB -0.775 31.550 32.500 -0.292 0.000 0.714 355 K HN 0.586 nan 8.250 nan 0.000 0.443 356 Y N 1.203 121.502 120.300 -0.002 0.000 2.242 356 Y HA 0.008 4.558 4.550 -0.000 0.000 0.291 356 Y C 2.280 178.176 175.900 -0.006 0.000 1.137 356 Y CA 1.221 59.325 58.100 0.007 0.000 1.181 356 Y CB -0.412 38.054 38.460 0.009 0.000 0.989 356 Y HN 0.225 nan 8.280 nan 0.000 0.527 357 K N -0.167 120.309 120.400 0.125 0.000 2.020 357 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 357 K C 2.144 178.771 176.600 0.046 0.000 1.050 357 K CA 2.004 58.322 56.287 0.052 0.000 0.929 357 K CB -0.447 32.063 32.500 0.017 0.000 0.714 357 K HN 0.172 nan 8.250 nan 0.000 0.443 358 S N 1.059 116.783 115.700 0.039 0.000 2.419 358 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 358 S C 1.729 176.359 174.600 0.048 0.000 1.019 358 S CA 1.353 59.572 58.200 0.031 0.000 0.982 358 S CB -0.118 63.091 63.200 0.015 0.000 0.789 358 S HN 0.275 nan 8.310 nan 0.000 0.490 359 M N 0.361 120.010 119.600 0.082 0.000 2.502 359 M HA 0.186 4.666 4.480 -0.000 0.000 0.243 359 M C -0.442 175.915 176.300 0.094 0.000 1.130 359 M CA 0.142 55.502 55.300 0.100 0.000 1.055 359 M CB -0.086 32.606 32.600 0.152 0.000 1.457 359 M HN -0.089 nan 8.290 nan 0.000 0.488 360 K N 1.057 121.505 120.400 0.079 0.000 3.974 360 K HA -0.157 4.163 4.320 -0.000 0.000 0.280 360 K C -0.814 175.830 176.600 0.073 0.000 0.949 360 K CA 0.130 56.452 56.287 0.058 0.000 0.817 360 K CB -2.054 30.474 32.500 0.047 0.000 1.535 360 K HN 0.180 nan 8.250 nan 0.000 0.444 361 L N 1.775 123.040 121.223 0.070 0.000 2.462 361 L HA 0.071 4.411 4.340 -0.000 0.000 0.272 361 L C 0.424 177.355 176.870 0.102 0.000 1.166 361 L CA 0.703 55.580 54.840 0.062 0.000 0.880 361 L CB 0.392 42.425 42.059 -0.044 0.000 1.142 361 L HN 0.309 nan 8.230 nan 0.000 0.473 362 E N 4.074 124.346 120.200 0.119 0.000 2.277 362 E HA 0.111 4.461 4.350 -0.000 0.000 0.274 362 E C 0.403 177.090 176.600 0.145 0.000 1.022 362 E CA -0.537 55.948 56.400 0.143 0.000 0.853 362 E CB 1.267 31.064 29.700 0.161 0.000 1.086 362 E HN 0.478 nan 8.360 nan 0.000 0.397 363 K N 1.860 122.363 120.400 0.172 0.000 2.103 363 K HA -0.244 4.076 4.320 -0.000 0.000 0.207 363 K C 1.140 177.715 176.600 -0.040 0.000 1.048 363 K CA 1.594 57.927 56.287 0.077 0.000 0.930 363 K CB 0.165 32.725 32.500 0.100 0.000 0.716 363 K HN 0.405 nan 8.250 nan 0.000 0.444 364 E N 0.525 120.667 120.200 -0.096 0.000 2.110 364 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 364 E C 1.726 178.082 176.600 -0.407 0.000 0.988 364 E CA 1.450 57.672 56.400 -0.297 0.000 0.804 364 E CB 0.054 29.469 29.700 -0.476 0.000 0.745 364 E HN 0.387 nan 8.360 nan 0.000 0.458 365 E N -0.340 119.672 120.200 -0.314 0.000 2.107 365 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 365 E C 1.753 178.275 176.600 -0.131 0.000 0.982 365 E CA 0.678 56.952 56.400 -0.210 0.000 0.809 365 E CB -0.174 29.488 29.700 -0.063 0.000 0.756 365 E HN 0.221 nan 8.360 nan 0.000 0.459 366 F N 2.057 121.843 119.950 -0.272 0.000 2.075 366 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 366 F C 2.231 177.852 175.800 -0.298 0.000 1.113 366 F CA 1.569 59.361 58.000 -0.346 0.000 1.218 366 F CB -0.733 37.916 39.000 -0.586 0.000 0.984 366 F HN -0.088 nan 8.300 nan 0.000 0.472 367 V N -1.773 117.764 119.914 -0.627 0.000 2.392 367 V HA -0.235 3.884 4.120 -0.000 0.000 0.249 367 V C 2.015 177.916 176.094 -0.322 0.000 1.059 367 V CA 2.471 64.404 62.300 -0.612 0.000 1.051 367 V CB -1.847 29.783 31.823 -0.323 0.000 0.658 367 V HN 0.468 nan 8.190 nan 0.000 0.455 368 T N 0.888 115.295 114.554 -0.244 0.000 2.812 368 T HA 0.090 4.439 4.350 -0.000 0.000 0.264 368 T C 1.931 176.564 174.700 -0.111 0.000 1.042 368 T CA 1.779 63.791 62.100 -0.146 0.000 1.140 368 T CB -0.347 68.436 68.868 -0.142 0.000 0.870 368 T HN 0.409 nan 8.240 nan 0.000 0.445 369 L N 0.613 121.757 121.223 -0.133 0.000 2.042 369 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 369 L C 2.786 179.604 176.870 -0.087 0.000 1.076 369 L CA 1.372 56.165 54.840 -0.078 0.000 0.749 369 L CB -0.451 41.584 42.059 -0.041 0.000 0.893 369 L HN 0.196 nan 8.230 nan 0.000 0.432 370 K N -0.146 120.128 120.400 -0.209 0.000 2.044 370 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 370 K C 2.161 178.834 176.600 0.123 0.000 1.049 370 K CA 1.613 57.796 56.287 -0.174 0.000 0.927 370 K CB -0.197 31.988 32.500 -0.524 0.000 0.713 370 K HN 0.325 nan 8.250 nan 0.000 0.443 371 A N 1.154 124.058 122.820 0.141 0.000 1.898 371 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 371 A C 2.077 179.673 177.584 0.020 0.000 1.181 371 A CA 1.242 53.327 52.037 0.080 0.000 0.620 371 A CB -0.473 18.503 19.000 -0.040 0.000 0.819 371 A HN 0.217 nan 8.150 nan 0.000 0.442 372 I N -0.242 120.329 120.570 0.002 0.000 2.226 372 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 372 I C 2.950 179.071 176.117 0.007 0.000 1.100 372 I CA 1.002 62.299 61.300 -0.005 0.000 1.374 372 I CB -0.247 37.741 38.000 -0.020 0.000 1.057 372 I HN 0.360 nan 8.210 nan 0.000 0.413 373 A N 0.487 123.318 122.820 0.018 0.000 1.940 373 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 373 A C 2.233 179.842 177.584 0.041 0.000 1.176 373 A CA 1.649 53.701 52.037 0.024 0.000 0.631 373 A CB -0.746 18.266 19.000 0.020 0.000 0.814 373 A HN 0.405 nan 8.150 nan 0.000 0.446 374 L N -0.415 120.851 121.223 0.071 0.000 2.005 374 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 374 L C 2.627 179.533 176.870 0.060 0.000 1.072 374 L CA 2.320 57.206 54.840 0.077 0.000 0.744 374 L CB -0.737 41.361 42.059 0.065 0.000 0.895 374 L HN 0.294 nan 8.230 nan 0.000 0.433 375 A N -0.921 121.923 122.820 0.040 0.000 2.014 375 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 375 A C 1.782 179.383 177.584 0.027 0.000 1.163 375 A CA 1.440 53.501 52.037 0.040 0.000 0.652 375 A CB -0.721 18.294 19.000 0.024 0.000 0.808 375 A HN 0.571 nan 8.150 nan 0.000 0.449 376 N N -0.165 118.545 118.700 0.016 0.000 2.376 376 N HA 0.045 4.785 4.740 -0.000 0.000 0.249 376 N C 1.015 176.530 175.510 0.009 0.000 1.140 376 N CA 0.647 53.699 53.050 0.004 0.000 0.870 376 N CB -0.047 38.432 38.487 -0.014 0.000 1.124 376 N HN 0.351 nan 8.380 nan 0.000 0.505 377 S N -1.144 114.569 115.700 0.022 0.000 2.562 377 S HA 0.006 4.476 4.470 -0.000 0.000 0.221 377 S C 0.119 174.730 174.600 0.018 0.000 0.975 377 S CA -0.076 58.139 58.200 0.024 0.000 0.918 377 S CB 0.029 63.257 63.200 0.047 0.000 0.772 377 S HN 0.267 nan 8.310 nan 0.000 0.531 378 D N 1.602 122.010 120.400 0.012 0.000 2.746 378 D HA -0.139 4.501 4.640 -0.000 0.000 0.236 378 D C -0.106 176.193 176.300 -0.002 0.000 1.129 378 D CA 1.007 55.007 54.000 0.000 0.000 0.691 378 D CB -1.729 39.067 40.800 -0.006 0.000 1.077 378 D HN 0.581 nan 8.370 nan 0.000 0.432 379 S N 0.115 115.822 115.700 0.012 0.000 2.549 379 S HA 0.139 4.609 4.470 -0.000 0.000 0.286 379 S C 1.743 176.316 174.600 -0.046 0.000 1.314 379 S CA -0.104 58.104 58.200 0.013 0.000 1.062 379 S CB 0.648 63.878 63.200 0.050 0.000 0.865 379 S HN 0.348 nan 8.310 nan 0.000 0.498 380 M N 3.812 123.337 119.600 -0.126 0.000 2.561 380 M HA 0.229 4.709 4.480 -0.000 0.000 0.238 380 M C -0.583 175.382 176.300 -0.558 0.000 1.131 380 M CA 0.620 55.725 55.300 -0.324 0.000 1.046 380 M CB -0.092 32.270 32.600 -0.395 0.000 1.532 380 M HN 0.541 nan 8.290 nan 0.000 0.497 381 H N 1.738 120.821 119.070 0.021 0.000 2.651 381 H HA 0.444 5.000 4.556 -0.000 0.000 0.252 381 H C -1.149 174.183 175.328 0.007 0.000 1.365 381 H CA -0.604 55.451 56.048 0.012 0.000 1.539 381 H CB 0.719 30.487 29.762 0.010 0.000 1.621 381 H HN 0.196 nan 8.280 nan 0.000 0.526 382 I N 1.466 122.088 120.570 0.088 0.000 2.412 382 I HA 0.155 4.325 4.170 -0.000 0.000 0.296 382 I C 1.410 177.548 176.117 0.034 0.000 0.987 382 I CA -0.291 61.036 61.300 0.045 0.000 1.180 382 I CB 2.117 40.129 38.000 0.020 0.000 1.340 382 I HN 0.469 nan 8.210 nan 0.000 0.455 383 E N 2.344 122.552 120.200 0.013 0.000 2.030 383 E HA -0.074 4.276 4.350 -0.000 0.000 0.189 383 E C 0.046 176.642 176.600 -0.005 0.000 0.974 383 E CA 0.692 57.093 56.400 0.002 0.000 0.807 383 E CB 0.333 30.026 29.700 -0.012 0.000 0.771 383 E HN 0.482 nan 8.360 nan 0.000 0.451 384 D N 1.188 121.579 120.400 -0.016 0.000 2.518 384 D HA 0.077 4.717 4.640 -0.000 0.000 0.230 384 D C 0.920 177.213 176.300 -0.012 0.000 1.138 384 D CA -0.095 53.895 54.000 -0.017 0.000 0.964 384 D CB 1.197 41.980 40.800 -0.028 0.000 1.011 384 D HN -0.143 nan 8.370 nan 0.000 0.517 385 V N 3.349 123.261 119.914 -0.004 0.000 2.287 385 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 385 V C 2.774 178.867 176.094 -0.001 0.000 1.053 385 V CA 2.734 65.033 62.300 -0.001 0.000 1.027 385 V CB -0.659 31.166 31.823 0.002 0.000 0.646 385 V HN 0.669 nan 8.190 nan 0.000 0.447 386 E N -0.123 120.076 120.200 -0.002 0.000 2.106 386 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 386 E C 2.207 178.806 176.600 -0.002 0.000 0.984 386 E CA 1.583 57.983 56.400 -0.000 0.000 0.806 386 E CB -0.834 28.866 29.700 -0.001 0.000 0.750 386 E HN 0.710 nan 8.360 nan 0.000 0.458 387 A N 0.330 123.145 122.820 -0.009 0.000 1.972 387 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 387 A C 2.691 180.268 177.584 -0.013 0.000 1.169 387 A CA 1.700 53.728 52.037 -0.015 0.000 0.635 387 A CB -0.401 18.583 19.000 -0.027 0.000 0.810 387 A HN 0.425 nan 8.150 nan 0.000 0.446 388 V N -0.436 119.472 119.914 -0.011 0.000 2.323 388 V HA -0.255 3.865 4.120 -0.000 0.000 0.244 388 V C 2.690 178.789 176.094 0.008 0.000 1.041 388 V CA 2.219 64.517 62.300 -0.003 0.000 1.025 388 V CB -0.759 31.063 31.823 -0.002 0.000 0.656 388 V HN 0.696 nan 8.190 nan 0.000 0.451 389 Q N 0.651 120.456 119.800 0.009 0.000 2.152 389 Q HA -0.275 4.065 4.340 -0.000 0.000 0.206 389 Q C 2.088 178.102 176.000 0.023 0.000 0.985 389 Q CA 2.237 58.050 55.803 0.017 0.000 0.863 389 Q CB -0.301 28.445 28.738 0.015 0.000 0.904 389 Q HN 0.522 nan 8.270 nan 0.000 0.422 390 K N -0.419 119.991 120.400 0.015 0.000 2.057 390 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 390 K C 1.759 178.371 176.600 0.020 0.000 1.050 390 K CA 1.117 57.414 56.287 0.016 0.000 0.935 390 K CB -0.699 31.805 32.500 0.007 0.000 0.715 390 K HN 0.310 nan 8.250 nan 0.000 0.439 391 L N 1.533 122.764 121.223 0.014 0.000 2.043 391 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 391 L C 1.984 178.870 176.870 0.025 0.000 1.075 391 L CA 1.882 56.732 54.840 0.016 0.000 0.752 391 L CB -0.779 41.289 42.059 0.015 0.000 0.891 391 L HN 0.355 nan 8.230 nan 0.000 0.432 392 Q N -0.724 119.094 119.800 0.031 0.000 2.061 392 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 392 Q C 1.879 177.932 176.000 0.088 0.000 0.984 392 Q CA 1.959 57.787 55.803 0.041 0.000 0.846 392 Q CB -0.287 28.469 28.738 0.030 0.000 0.902 392 Q HN 0.541 nan 8.270 nan 0.000 0.421 393 D N -0.237 120.216 120.400 0.089 0.000 2.178 393 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 393 D C 1.875 178.221 176.300 0.077 0.000 0.980 393 D CA 0.799 54.863 54.000 0.106 0.000 0.842 393 D CB -0.114 40.721 40.800 0.058 0.000 0.948 393 D HN 0.061 nan 8.370 nan 0.000 0.472 394 V N 0.596 120.540 119.914 0.051 0.000 2.307 394 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 394 V C 2.469 178.590 176.094 0.045 0.000 1.045 394 V CA 1.231 63.551 62.300 0.034 0.000 1.024 394 V CB -0.408 31.425 31.823 0.017 0.000 0.651 394 V HN 0.192 nan 8.190 nan 0.000 0.449 395 L N -1.073 120.182 121.223 0.052 0.000 2.179 395 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 395 L C 2.472 179.405 176.870 0.106 0.000 1.096 395 L CA 1.465 56.332 54.840 0.045 0.000 0.779 395 L CB -0.858 41.209 42.059 0.013 0.000 0.922 395 L HN 0.422 nan 8.230 nan 0.000 0.443 396 H N 0.362 119.436 119.070 0.006 0.000 2.265 396 H HA -0.207 4.349 4.556 -0.000 0.000 0.295 396 H C 2.242 177.584 175.328 0.023 0.000 1.084 396 H CA 1.471 57.528 56.048 0.015 0.000 1.261 396 H CB 0.404 30.175 29.762 0.015 0.000 1.360 396 H HN 0.209 nan 8.280 nan 0.000 0.487 397 E N 0.434 120.668 120.200 0.057 0.000 2.097 397 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 397 E C 2.359 178.984 176.600 0.041 0.000 1.000 397 E CA 0.961 57.350 56.400 -0.017 0.000 0.804 397 E CB -0.417 29.271 29.700 -0.020 0.000 0.740 397 E HN 0.599 nan 8.360 nan 0.000 0.454 398 A N 0.775 123.631 122.820 0.060 0.000 2.024 398 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 398 A C 2.194 179.841 177.584 0.105 0.000 1.164 398 A CA 1.245 53.323 52.037 0.069 0.000 0.643 398 A CB -0.417 18.607 19.000 0.039 0.000 0.806 398 A HN 0.241 nan 8.150 nan 0.000 0.451 399 L N -1.082 120.210 121.223 0.115 0.000 2.068 399 L HA 0.008 4.348 4.340 -0.000 0.000 0.204 399 L C 2.901 179.880 176.870 0.182 0.000 1.076 399 L CA 2.591 57.516 54.840 0.142 0.000 0.753 399 L CB -1.010 41.132 42.059 0.139 0.000 0.910 399 L HN 0.458 nan 8.230 nan 0.000 0.439 400 Q N -1.015 118.869 119.800 0.141 0.000 2.083 400 Q HA -0.208 4.132 4.340 -0.000 0.000 0.198 400 Q C 1.971 178.019 176.000 0.080 0.000 0.969 400 Q CA 1.868 57.731 55.803 0.100 0.000 0.838 400 Q CB -1.262 27.501 28.738 0.041 0.000 0.900 400 Q HN 0.593 nan 8.270 nan 0.000 0.436 401 D N -1.397 119.047 120.400 0.073 0.000 2.310 401 D HA -0.037 4.603 4.640 -0.000 0.000 0.212 401 D C 1.421 177.776 176.300 0.091 0.000 0.965 401 D CA 0.923 54.958 54.000 0.059 0.000 0.879 401 D CB -0.179 40.650 40.800 0.047 0.000 0.921 401 D HN 0.712 nan 8.370 nan 0.000 0.510 402 Y N 1.023 121.335 120.300 0.020 0.000 2.114 402 Y HA -0.010 4.540 4.550 -0.000 0.000 0.284 402 Y C 1.611 177.525 175.900 0.024 0.000 1.119 402 Y CA 1.699 59.812 58.100 0.023 0.000 1.108 402 Y CB -0.489 37.987 38.460 0.026 0.000 0.995 402 Y HN -0.045 nan 8.280 nan 0.000 0.491 410 D N 1.225 121.631 120.400 0.010 0.000 2.752 410 D HA 0.134 4.774 4.640 -0.000 0.000 0.242 410 D C -1.911 174.404 176.300 0.024 0.000 1.295 410 D CA -1.001 53.011 54.000 0.020 0.000 0.846 410 D CB 1.400 42.216 40.800 0.027 0.000 1.454 410 D HN 0.032 nan 8.370 nan 0.000 0.535 411 P HA -0.158 nan 4.420 nan 0.000 0.212 411 P C 1.365 178.685 177.300 0.034 0.000 1.178 411 P CA 0.819 63.933 63.100 0.022 0.000 0.915 411 P CB 0.395 32.105 31.700 0.017 0.000 0.788 412 R N -0.721 119.801 120.500 0.036 0.000 2.170 412 R HA -0.109 4.231 4.340 -0.000 0.000 0.242 412 R C 2.563 178.898 176.300 0.058 0.000 1.145 412 R CA 0.959 57.086 56.100 0.045 0.000 0.984 412 R CB -0.620 29.703 30.300 0.038 0.000 0.869 412 R HN 0.132 nan 8.270 nan 0.000 0.455 413 R N 0.310 120.845 120.500 0.058 0.000 2.346 413 R HA -0.363 3.977 4.340 -0.000 0.000 0.244 413 R C 1.927 178.281 176.300 0.090 0.000 1.074 413 R CA 2.432 58.576 56.100 0.073 0.000 0.910 413 R CB -0.664 29.682 30.300 0.077 0.000 0.970 413 R HN 0.389 nan 8.270 nan 0.000 0.432 414 A N -0.585 122.295 122.820 0.100 0.000 2.019 414 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 414 A C 2.251 179.895 177.584 0.100 0.000 1.164 414 A CA 1.850 53.956 52.037 0.115 0.000 0.644 414 A CB -0.825 18.256 19.000 0.136 0.000 0.805 414 A HN 0.680 nan 8.150 nan 0.000 0.449 415 G N -0.165 108.687 108.800 0.087 0.000 2.404 415 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.215 415 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.215 415 G C 1.604 176.538 174.900 0.057 0.000 1.174 415 G CA 1.129 46.270 45.100 0.068 0.000 0.780 415 G HN 0.513 nan 8.290 nan 0.000 0.537 416 K N -0.134 120.303 120.400 0.062 0.000 2.074 416 K HA -0.034 4.286 4.320 -0.000 0.000 0.209 416 K C 2.627 179.275 176.600 0.080 0.000 1.048 416 K CA 1.344 57.667 56.287 0.061 0.000 0.926 416 K CB -0.202 32.337 32.500 0.065 0.000 0.713 416 K HN 0.182 nan 8.250 nan 0.000 0.444 417 M N 0.145 119.808 119.600 0.104 0.000 2.086 417 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 417 M C 2.162 178.525 176.300 0.105 0.000 1.067 417 M CA 1.628 57.011 55.300 0.138 0.000 1.116 417 M CB -0.904 31.770 32.600 0.123 0.000 1.348 417 M HN 0.133 nan 8.290 nan 0.000 0.407 418 L N -0.661 120.598 121.223 0.059 0.000 2.131 418 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 418 L C 2.261 179.143 176.870 0.020 0.000 1.092 418 L CA 0.986 55.837 54.840 0.019 0.000 0.759 418 L CB -0.522 41.524 42.059 -0.021 0.000 0.903 418 L HN 0.305 nan 8.230 nan 0.000 0.435 419 M N -0.631 118.985 119.600 0.027 0.000 2.682 419 M HA -0.049 4.431 4.480 -0.000 0.000 0.235 419 M C 1.759 178.060 176.300 0.001 0.000 1.114 419 M CA 0.944 56.251 55.300 0.012 0.000 1.053 419 M CB -0.281 32.326 32.600 0.011 0.000 1.599 419 M HN 0.332 nan 8.290 nan 0.000 0.520 420 T N -2.996 111.571 114.554 0.022 0.000 3.037 420 T HA 0.163 4.513 4.350 -0.000 0.000 0.251 420 T C 1.531 176.235 174.700 0.007 0.000 1.079 420 T CA 0.085 62.174 62.100 -0.018 0.000 1.067 420 T CB -0.111 68.759 68.868 0.003 0.000 0.948 420 T HN 0.345 nan 8.240 nan 0.000 0.496 421 L N 0.852 122.095 121.223 0.033 0.000 2.156 421 L HA 0.112 4.452 4.340 -0.000 0.000 0.208 421 L C -0.490 176.381 176.870 0.003 0.000 1.095 421 L CA 0.777 55.635 54.840 0.030 0.000 0.770 421 L CB -1.410 40.661 42.059 0.020 0.000 0.914 421 L HN 0.214 nan 8.230 nan 0.000 0.439 422 P HA -0.212 nan 4.420 nan 0.000 0.215 422 P C 1.764 179.050 177.300 -0.024 0.000 1.153 422 P CA 1.149 64.239 63.100 -0.016 0.000 0.853 422 P CB 0.069 31.758 31.700 -0.018 0.000 0.788 423 L N -1.148 120.054 121.223 -0.035 0.000 2.201 423 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 423 L C 2.032 178.880 176.870 -0.037 0.000 1.105 423 L CA 1.502 56.314 54.840 -0.046 0.000 0.775 423 L CB -1.409 40.604 42.059 -0.077 0.000 0.913 423 L HN -0.125 nan 8.230 nan 0.000 0.440 424 L N -0.687 120.523 121.223 -0.020 0.000 2.109 424 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 424 L C 2.648 179.507 176.870 -0.019 0.000 1.086 424 L CA 1.494 56.332 54.840 -0.003 0.000 0.760 424 L CB -0.622 41.459 42.059 0.037 0.000 0.910 424 L HN 0.249 nan 8.230 nan 0.000 0.437 425 R N -0.297 120.192 120.500 -0.019 0.000 2.073 425 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 425 R C 2.362 178.645 176.300 -0.029 0.000 1.134 425 R CA 2.037 58.121 56.100 -0.026 0.000 0.952 425 R CB -0.783 29.506 30.300 -0.019 0.000 0.850 425 R HN 0.614 nan 8.270 nan 0.000 0.433 426 Q N -0.649 119.136 119.800 -0.025 0.000 2.045 426 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 426 Q C 1.519 177.502 176.000 -0.027 0.000 0.991 426 Q CA 2.630 58.419 55.803 -0.024 0.000 0.851 426 Q CB -0.235 28.488 28.738 -0.026 0.000 0.911 426 Q HN 0.435 nan 8.270 nan 0.000 0.418 427 T N 0.002 114.536 114.554 -0.033 0.000 2.746 427 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 427 T C 1.888 176.563 174.700 -0.042 0.000 1.039 427 T CA 1.405 63.485 62.100 -0.035 0.000 1.142 427 T CB -0.317 68.530 68.868 -0.035 0.000 0.866 427 T HN 0.340 nan 8.240 nan 0.000 0.444 428 S N 0.487 116.151 115.700 -0.060 0.000 2.371 428 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 428 S C 2.204 176.750 174.600 -0.090 0.000 1.029 428 S CA 1.781 59.919 58.200 -0.104 0.000 0.978 428 S CB -0.796 62.325 63.200 -0.132 0.000 0.833 428 S HN 0.501 nan 8.310 nan 0.000 0.466 429 T N 2.133 116.657 114.554 -0.051 0.000 2.635 429 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 429 T C 1.815 176.522 174.700 0.013 0.000 1.040 429 T CA 1.853 63.944 62.100 -0.015 0.000 1.156 429 T CB -0.356 68.509 68.868 -0.004 0.000 0.863 429 T HN 0.474 nan 8.240 nan 0.000 0.430 430 K N 0.915 121.319 120.400 0.006 0.000 2.057 430 K HA 0.055 4.375 4.320 -0.000 0.000 0.207 430 K C 2.664 179.297 176.600 0.055 0.000 1.049 430 K CA 1.123 57.424 56.287 0.024 0.000 0.931 430 K CB -0.343 32.154 32.500 -0.005 0.000 0.714 430 K HN 0.291 nan 8.250 nan 0.000 0.440 431 A N 0.844 123.680 122.820 0.027 0.000 1.865 431 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 431 A C 2.357 179.997 177.584 0.094 0.000 1.191 431 A CA 1.705 53.776 52.037 0.058 0.000 0.623 431 A CB -0.839 18.151 19.000 -0.016 0.000 0.826 431 A HN 0.088 nan 8.150 nan 0.000 0.444 432 V N -0.011 119.901 119.914 -0.003 0.000 2.490 432 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 432 V C 2.737 178.989 176.094 0.262 0.000 1.061 432 V CA 2.370 64.685 62.300 0.024 0.000 1.064 432 V CB -0.727 31.065 31.823 -0.053 0.000 0.670 432 V HN 0.748 nan 8.190 nan 0.000 0.461 433 Q N 0.122 120.061 119.800 0.232 0.000 2.084 433 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 433 Q C 2.139 178.311 176.000 0.287 0.000 0.978 433 Q CA 2.216 58.180 55.803 0.268 0.000 0.844 433 Q CB -0.506 28.337 28.738 0.176 0.000 0.898 433 Q HN 0.769 nan 8.270 nan 0.000 0.426 434 H N -0.734 118.419 119.070 0.139 0.000 2.353 434 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 434 H C 1.493 176.896 175.328 0.124 0.000 1.090 434 H CA 1.776 57.891 56.048 0.112 0.000 1.327 434 H CB -0.631 29.184 29.762 0.088 0.000 1.383 434 H HN 0.390 nan 8.280 nan 0.000 0.508 435 F N -0.173 119.771 119.950 -0.011 0.000 2.115 435 F HA -0.328 4.199 4.527 -0.000 0.000 0.300 435 F C 1.520 177.190 175.800 -0.217 0.000 1.092 435 F CA 1.689 59.596 58.000 -0.154 0.000 1.245 435 F CB -0.501 38.385 39.000 -0.191 0.000 0.995 435 F HN 0.195 nan 8.300 nan 0.000 0.481 436 Y N -0.016 120.354 120.300 0.116 0.000 2.365 436 Y HA 0.005 4.555 4.550 -0.000 0.000 0.293 436 Y C 2.203 178.075 175.900 -0.047 0.000 1.119 436 Y CA 1.336 59.438 58.100 0.003 0.000 1.203 436 Y CB -1.180 37.358 38.460 0.130 0.000 1.026 436 Y HN 0.120 nan 8.280 nan 0.000 0.549 437 N N 0.456 119.225 118.700 0.115 0.000 2.205 437 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 437 N C 1.296 176.778 175.510 -0.048 0.000 1.015 437 N CA 1.490 54.568 53.050 0.046 0.000 0.862 437 N CB -0.177 38.356 38.487 0.076 0.000 0.986 437 N HN 0.411 nan 8.380 nan 0.000 0.429 438 I N -3.485 116.992 120.570 -0.154 0.000 3.927 438 I HA 0.264 4.434 4.170 -0.000 0.000 0.332 438 I C -0.656 175.339 176.117 -0.203 0.000 1.485 438 I CA -0.398 60.792 61.300 -0.183 0.000 1.131 438 I CB 0.392 38.233 38.000 -0.266 0.000 1.092 438 I HN -0.264 nan 8.210 nan 0.000 0.410 439 K N 1.280 121.558 120.400 -0.204 0.000 3.257 439 K HA -0.123 4.197 4.320 -0.000 0.000 0.270 439 K C 0.666 177.063 176.600 -0.339 0.000 0.984 439 K CA 1.055 57.214 56.287 -0.213 0.000 0.739 439 K CB -2.882 29.552 32.500 -0.110 0.000 1.351 439 K HN 0.646 nan 8.250 nan 0.000 0.463 440 L N 0.294 121.135 121.223 -0.636 0.000 2.558 440 L HA -0.037 4.302 4.340 -0.000 0.000 0.225 440 L C 2.769 179.244 176.870 -0.659 0.000 1.128 440 L CA 1.057 55.511 54.840 -0.643 0.000 0.868 440 L CB -0.152 41.520 42.059 -0.645 0.000 1.006 440 L HN 0.617 nan 8.230 nan 0.000 0.454 441 E N 1.075 120.836 120.200 -0.732 0.000 2.150 441 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 441 E C 1.135 177.674 176.600 -0.101 0.000 0.985 441 E CA 1.040 57.296 56.400 -0.241 0.000 0.814 441 E CB -0.106 29.593 29.700 -0.001 0.000 0.752 441 E HN 0.298 nan 8.360 nan 0.000 0.466 442 G N 1.020 109.747 108.800 -0.122 0.000 2.632 442 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.224 442 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.224 442 G C 0.850 175.717 174.900 -0.056 0.000 1.341 442 G CA 1.485 46.536 45.100 -0.081 0.000 0.880 442 G HN 0.584 nan 8.290 nan 0.000 0.566 443 K N -1.143 119.225 120.400 -0.053 0.000 2.211 443 K HA 0.551 4.871 4.320 -0.000 0.000 0.203 443 K C 1.714 178.284 176.600 -0.051 0.000 1.050 443 K CA 2.454 58.714 56.287 -0.045 0.000 0.945 443 K CB -0.085 32.390 32.500 -0.041 0.000 0.732 443 K HN 2.128 nan 8.250 nan 0.000 0.451 444 V N 1.841 121.712 119.914 -0.072 0.000 2.487 444 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 444 V C -2.938 173.070 176.094 -0.143 0.000 1.028 444 V CA -2.843 59.394 62.300 -0.105 0.000 0.860 444 V CB 1.812 33.568 31.823 -0.112 0.000 0.991 444 V HN 0.281 nan 8.190 nan 0.000 0.427 445 P HA 0.182 nan 4.420 nan 0.000 0.268 445 P C 0.944 178.026 177.300 -0.363 0.000 1.208 445 P CA -0.253 62.710 63.100 -0.228 0.000 0.777 445 P CB 0.436 31.926 31.700 -0.350 0.000 0.875 446 M N 1.459 120.880 119.600 -0.298 0.000 2.149 446 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 446 M C 2.003 177.914 176.300 -0.648 0.000 1.064 446 M CA 2.065 57.005 55.300 -0.601 0.000 1.102 446 M CB -1.943 30.290 32.600 -0.611 0.000 1.369 446 M HN 0.609 nan 8.290 nan 0.000 0.408 447 H N -0.001 118.957 119.070 -0.187 0.000 2.421 447 H HA -0.001 4.555 4.556 -0.000 0.000 0.298 447 H C 1.990 177.311 175.328 -0.012 0.000 1.087 447 H CA 2.502 58.546 56.048 -0.007 0.000 1.330 447 H CB -0.907 28.901 29.762 0.078 0.000 1.388 447 H HN 0.338 nan 8.280 nan 0.000 0.526 448 K N 1.833 121.985 120.400 -0.413 0.000 2.103 448 K HA 0.162 4.482 4.320 -0.000 0.000 0.204 448 K C 2.332 178.863 176.600 -0.116 0.000 1.052 448 K CA 1.140 57.324 56.287 -0.172 0.000 0.945 448 K CB -0.902 31.444 32.500 -0.257 0.000 0.722 448 K HN 0.443 nan 8.250 nan 0.000 0.443 449 L N -0.815 120.268 121.223 -0.233 0.000 2.046 449 L HA -0.047 4.292 4.340 -0.000 0.000 0.208 449 L C 2.640 179.488 176.870 -0.036 0.000 1.077 449 L CA 1.175 55.898 54.840 -0.195 0.000 0.747 449 L CB -0.535 41.315 42.059 -0.348 0.000 0.896 449 L HN 0.248 nan 8.230 nan 0.000 0.432 450 F N -0.199 119.726 119.950 -0.041 0.000 2.102 450 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 450 F C 2.309 178.130 175.800 0.035 0.000 1.105 450 F CA 0.952 58.955 58.000 0.005 0.000 1.239 450 F CB -1.087 37.935 39.000 0.038 0.000 0.991 450 F HN -0.017 nan 8.300 nan 0.000 0.474 451 L N 0.460 121.824 121.223 0.235 0.000 1.990 451 L HA -0.213 4.126 4.340 -0.000 0.000 0.213 451 L C 2.431 179.361 176.870 0.101 0.000 1.072 451 L CA 2.028 56.957 54.840 0.148 0.000 0.755 451 L CB -1.017 41.120 42.059 0.129 0.000 0.889 451 L HN 0.174 nan 8.230 nan 0.000 0.432 452 E N -0.394 119.851 120.200 0.075 0.000 2.049 452 E HA -0.282 4.067 4.350 -0.000 0.000 0.198 452 E C 2.126 178.761 176.600 0.058 0.000 1.007 452 E CA 2.349 58.778 56.400 0.048 0.000 0.809 452 E CB -0.236 29.475 29.700 0.019 0.000 0.749 452 E HN 0.620 nan 8.360 nan 0.000 0.450 453 M N 0.198 119.848 119.600 0.083 0.000 2.086 453 M HA -0.173 4.307 4.480 -0.000 0.000 0.261 453 M C 2.612 178.961 176.300 0.082 0.000 1.067 453 M CA 1.197 56.549 55.300 0.087 0.000 1.116 453 M CB -0.349 32.326 32.600 0.125 0.000 1.348 453 M HN 0.105 nan 8.290 nan 0.000 0.407 454 L N -0.187 121.098 121.223 0.103 0.000 2.129 454 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 454 L C 1.509 178.412 176.870 0.054 0.000 1.087 454 L CA 0.751 55.642 54.840 0.085 0.000 0.757 454 L CB -0.557 41.561 42.059 0.099 0.000 0.896 454 L HN 0.290 nan 8.230 nan 0.000 0.434 455 E N 0.000 120.230 120.200 0.050 0.000 2.725 455 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 455 E CA 0.000 56.420 56.400 0.033 0.000 0.976 455 E CB 0.000 29.718 29.700 0.031 0.000 0.812 455 E HN 0.000 nan 8.360 nan 0.000 0.440