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 1m52_1_B DATA FIRST_RESID 232 DATA SEQUENCE YDKWEMERTD ITMKHKLGGG QYGEVYEGVW KKYSLTVAVK TLKEDTMEVE DATA SEQUENCE EFLKEAAVMK EIKHPNLVQL LGVCTREPPF YIITEFMTYG NLLDYLRECN DATA SEQUENCE RQEVSAVVLL YMATQISSAM EYLEKKNFIH RDLAARNCLV GENHLVKVAD DATA SEQUENCE FGLSRLMTGD TYTAHAGAKF PIKWTAPESL AYNKFSIKSD VWAFGVLLWE DATA SEQUENCE IATYGMSPYP GIDLSQVYEL LEKDYRMERP EGCPEKVYEL MRACWQWNPS DATA SEQUENCE DRPSFAEIHQ AFETMFQESS IS 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 232 Y HA 0.000 nan 4.550 nan 0.000 0.201 232 Y C 0.000 175.942 175.900 0.069 0.000 1.272 232 Y CA 0.000 58.131 58.100 0.051 0.000 1.940 232 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 233 D N 5.346 125.412 120.400 -0.557 0.000 2.476 233 D HA 0.255 4.895 4.640 0.000 0.000 0.251 233 D C 0.115 176.023 176.300 -0.653 0.000 1.291 233 D CA -0.448 53.282 54.000 -0.449 0.000 0.939 233 D CB 1.573 42.333 40.800 -0.067 0.000 1.221 233 D HN 0.718 nan 8.370 nan 0.000 0.567 234 K N 1.805 121.730 120.400 -0.791 0.000 2.360 234 K HA -0.100 4.220 4.320 0.000 0.000 0.201 234 K C 1.338 177.728 176.600 -0.350 0.000 1.046 234 K CA 1.086 57.039 56.287 -0.556 0.000 0.940 234 K CB -0.110 32.113 32.500 -0.462 0.000 0.748 234 K HN 0.385 nan 8.250 nan 0.000 0.465 235 W N 1.814 123.049 121.300 -0.108 0.000 2.576 235 W HA 0.113 4.773 4.660 0.000 0.000 0.270 235 W C 0.335 176.866 176.519 0.019 0.000 1.255 235 W CA -0.406 56.932 57.345 -0.012 0.000 1.314 235 W CB 0.241 29.692 29.460 -0.014 0.000 1.101 235 W HN -0.103 nan 8.180 nan 0.000 0.595 236 E N 1.070 121.382 120.200 0.187 0.000 2.414 236 E HA 0.115 4.465 4.350 0.000 0.000 0.263 236 E C 0.089 176.774 176.600 0.140 0.000 1.000 236 E CA 0.841 57.328 56.400 0.145 0.000 0.914 236 E CB 0.461 30.217 29.700 0.093 0.000 0.948 236 E HN 0.150 nan 8.360 nan 0.000 0.444 237 M N 0.970 120.645 119.600 0.125 0.000 2.779 237 M HA 0.238 4.718 4.480 0.000 0.000 0.277 237 M C -0.428 175.907 176.300 0.057 0.000 1.284 237 M CA -1.086 54.285 55.300 0.117 0.000 0.801 237 M CB 1.445 34.128 32.600 0.137 0.000 1.712 237 M HN 0.117 nan 8.290 nan 0.000 0.453 238 E N 1.000 121.232 120.200 0.055 0.000 2.259 238 E HA 0.175 4.525 4.350 0.000 0.000 0.281 238 E C 0.500 177.083 176.600 -0.028 0.000 1.037 238 E CA 0.231 56.639 56.400 0.014 0.000 0.854 238 E CB 0.907 30.632 29.700 0.042 0.000 1.051 238 E HN 0.533 nan 8.360 nan 0.000 0.409 239 R N 2.622 123.078 120.500 -0.074 0.000 2.241 239 R HA -0.095 4.245 4.340 0.000 0.000 0.224 239 R C 0.871 177.161 176.300 -0.017 0.000 1.101 239 R CA 1.694 57.736 56.100 -0.097 0.000 0.995 239 R CB 0.080 30.199 30.300 -0.302 0.000 0.870 239 R HN 0.576 nan 8.270 nan 0.000 0.463 240 T N 0.479 115.017 114.554 -0.026 0.000 2.915 240 T HA -0.076 4.274 4.350 0.000 0.000 0.269 240 T C 0.764 175.471 174.700 0.010 0.000 1.071 240 T CA 1.390 63.486 62.100 -0.006 0.000 1.132 240 T CB -0.162 68.705 68.868 -0.003 0.000 0.878 240 T HN 0.329 nan 8.240 nan 0.000 0.479 241 D N 0.439 120.842 120.400 0.005 0.000 2.263 241 D HA 0.001 4.641 4.640 0.000 0.000 0.208 241 D C 0.406 176.676 176.300 -0.050 0.000 0.971 241 D CA 0.682 54.697 54.000 0.025 0.000 0.867 241 D CB -0.020 40.797 40.800 0.028 0.000 0.929 241 D HN 0.299 nan 8.370 nan 0.000 0.492 242 I N 0.379 120.890 120.570 -0.098 0.000 2.437 242 I HA 0.233 4.403 4.170 0.000 0.000 0.298 242 I C 0.175 176.273 176.117 -0.031 0.000 0.984 242 I CA -0.188 61.052 61.300 -0.101 0.000 1.214 242 I CB 1.617 39.528 38.000 -0.148 0.000 1.365 242 I HN -0.303 nan 8.210 nan 0.000 0.469 243 T N 6.314 120.842 114.554 -0.043 0.000 2.815 243 T HA 0.423 4.773 4.350 0.000 0.000 0.289 243 T C 0.170 174.815 174.700 -0.091 0.000 1.000 243 T CA -0.614 61.457 62.100 -0.048 0.000 0.958 243 T CB 1.076 69.924 68.868 -0.033 0.000 0.944 243 T HN 0.241 nan 8.240 nan 0.000 0.442 244 M N 3.758 123.290 119.600 -0.114 0.000 2.219 244 M HA 0.337 4.817 4.480 0.000 0.000 0.353 244 M C 0.703 176.922 176.300 -0.135 0.000 1.304 244 M CA 0.231 55.443 55.300 -0.147 0.000 1.115 244 M CB 0.354 32.817 32.600 -0.228 0.000 1.664 244 M HN 0.578 nan 8.290 nan 0.000 0.459 245 K N 2.133 122.444 120.400 -0.149 0.000 4.493 245 K HA 0.347 4.668 4.320 0.000 0.000 0.206 245 K C 0.014 176.474 176.600 -0.234 0.000 1.105 245 K CA -0.640 55.446 56.287 -0.336 0.000 1.928 245 K CB 0.182 32.371 32.500 -0.518 0.000 2.779 245 K HN 0.591 nan 8.250 nan 0.000 0.614 246 H N 1.887 121.005 119.070 0.081 0.000 2.511 246 H HA 0.159 4.716 4.556 0.000 0.000 0.346 246 H C -0.315 175.076 175.328 0.106 0.000 1.128 246 H CA -0.197 55.910 56.048 0.099 0.000 1.342 246 H CB 0.944 30.734 29.762 0.047 0.000 1.470 246 H HN 0.236 nan 8.280 nan 0.000 0.546 247 K N 1.879 122.351 120.400 0.120 0.000 2.202 247 K HA 0.312 4.633 4.320 0.000 0.000 0.264 247 K C -0.602 175.930 176.600 -0.113 0.000 1.010 247 K CA -0.412 55.683 56.287 -0.321 0.000 0.940 247 K CB 0.575 32.816 32.500 -0.432 0.000 0.983 247 K HN 0.428 nan 8.250 nan 0.000 0.475 248 L N 1.444 122.584 121.223 -0.139 0.000 2.330 248 L HA 0.364 4.705 4.340 0.000 0.000 0.271 248 L C 0.918 177.838 176.870 0.084 0.000 1.013 248 L CA -0.368 54.489 54.840 0.029 0.000 0.816 248 L CB 1.804 43.916 42.059 0.089 0.000 1.287 248 L HN 1.044 nan 8.230 nan 0.000 0.435 249 G N 1.037 109.925 108.800 0.147 0.000 2.258 249 G HA2 -0.227 3.733 3.960 0.000 0.000 0.274 249 G HA3 -0.227 3.733 3.960 0.000 0.000 0.274 249 G C 0.965 175.894 174.900 0.049 0.000 1.021 249 G CA 0.827 46.044 45.100 0.195 0.000 0.798 249 G HN 1.425 nan 8.290 nan 0.000 0.507 250 G N -1.447 107.361 108.800 0.014 0.000 2.212 250 G HA2 0.172 4.132 3.960 0.000 0.000 0.267 250 G HA3 0.172 4.132 3.960 0.000 0.000 0.267 250 G C 1.960 176.830 174.900 -0.050 0.000 1.002 250 G CA 0.987 46.075 45.100 -0.020 0.000 0.729 250 G HN 2.608 nan 8.290 nan 0.000 0.517 251 G N -0.958 107.808 108.800 -0.057 0.000 2.217 251 G HA2 -0.277 3.683 3.960 0.000 0.000 0.246 251 G HA3 -0.277 3.683 3.960 0.000 0.000 0.246 251 G C 1.228 176.050 174.900 -0.129 0.000 0.990 251 G CA 1.251 46.306 45.100 -0.075 0.000 0.627 251 G HN 1.868 nan 8.290 nan 0.000 0.522 252 Q N -0.646 119.015 119.800 -0.232 0.000 2.443 252 Q HA -0.022 4.318 4.340 0.000 0.000 0.213 252 Q C 1.740 177.412 176.000 -0.546 0.000 0.982 252 Q CA 1.793 57.349 55.803 -0.410 0.000 0.894 252 Q CB -0.351 28.050 28.738 -0.561 0.000 0.947 252 Q HN 0.707 nan 8.270 nan 0.000 0.480 253 Y N -0.144 120.090 120.300 -0.110 0.000 2.481 253 Y HA 0.400 4.951 4.550 0.000 0.000 0.247 253 Y C 1.274 177.064 175.900 -0.184 0.000 1.151 253 Y CA -0.096 57.889 58.100 -0.192 0.000 1.238 253 Y CB 1.314 39.697 38.460 -0.128 0.000 1.179 253 Y HN 0.343 nan 8.280 nan 0.000 0.524 254 G N 0.668 109.454 108.800 -0.023 0.000 2.466 254 G HA2 -0.214 3.747 3.960 0.000 0.000 0.218 254 G HA3 -0.214 3.747 3.960 0.000 0.000 0.218 254 G C -0.580 174.331 174.900 0.017 0.000 1.237 254 G CA -0.767 44.329 45.100 -0.008 0.000 0.954 254 G HN 0.049 nan 8.290 nan 0.000 0.580 255 E N 0.958 121.210 120.200 0.087 0.000 2.148 255 E HA 0.408 4.758 4.350 0.000 0.000 0.308 255 E C 0.047 176.779 176.600 0.220 0.000 1.278 255 E CA 0.152 56.663 56.400 0.186 0.000 1.368 255 E CB 0.348 30.211 29.700 0.272 0.000 1.229 255 E HN 0.552 nan 8.360 nan 0.000 0.494 256 V N 2.668 122.573 119.914 -0.014 0.000 2.448 256 V HA 0.366 4.486 4.120 0.000 0.000 0.295 256 V C -0.635 175.337 176.094 -0.203 0.000 1.025 256 V CA -0.834 61.485 62.300 0.032 0.000 0.859 256 V CB 0.690 32.538 31.823 0.042 0.000 0.988 256 V HN 0.256 nan 8.190 nan 0.000 0.431 257 Y N 1.159 121.475 120.300 0.027 0.000 2.536 257 Y HA 0.504 5.055 4.550 0.000 0.000 0.347 257 Y C 0.310 176.220 175.900 0.016 0.000 1.000 257 Y CA -1.199 56.913 58.100 0.019 0.000 1.051 257 Y CB 1.505 39.941 38.460 -0.040 0.000 1.259 257 Y HN 0.685 nan 8.280 nan 0.000 0.468 258 E N 0.709 121.000 120.200 0.152 0.000 2.354 258 E HA 0.550 4.900 4.350 0.000 0.000 0.269 258 E C -0.339 176.226 176.600 -0.057 0.000 1.036 258 E CA -0.137 56.268 56.400 0.008 0.000 0.876 258 E CB 0.684 30.359 29.700 -0.042 0.000 1.009 258 E HN 0.875 nan 8.360 nan 0.000 0.416 259 G N 1.273 110.001 108.800 -0.120 0.000 2.725 259 G HA2 0.516 4.476 3.960 0.000 0.000 0.288 259 G HA3 0.516 4.476 3.960 0.000 0.000 0.288 259 G C -1.528 173.322 174.900 -0.083 0.000 1.399 259 G CA -0.596 44.439 45.100 -0.107 0.000 0.859 259 G HN 0.449 nan 8.290 nan 0.000 0.479 260 V N 0.422 120.315 119.914 -0.035 0.000 2.531 260 V HA 0.388 4.508 4.120 0.000 0.000 0.301 260 V C -1.038 175.149 176.094 0.155 0.000 1.034 260 V CA -0.791 61.538 62.300 0.048 0.000 0.865 260 V CB 2.024 33.860 31.823 0.020 0.000 0.995 260 V HN 0.721 nan 8.190 nan 0.000 0.424 261 W N 5.634 126.964 121.300 0.051 0.000 2.085 261 W HA 0.353 5.013 4.660 0.000 0.000 0.392 261 W C 1.147 177.730 176.519 0.107 0.000 0.862 261 W CA -1.363 56.051 57.345 0.116 0.000 1.542 261 W CB 0.091 29.673 29.460 0.204 0.000 1.672 261 W HN 0.772 nan 8.180 nan 0.000 0.309 262 K N 2.495 123.104 120.400 0.349 0.000 2.056 262 K HA -0.362 3.958 4.320 0.000 0.000 0.225 262 K C 1.890 178.565 176.600 0.125 0.000 1.053 262 K CA 2.742 59.143 56.287 0.191 0.000 0.966 262 K CB -0.128 32.449 32.500 0.129 0.000 0.735 262 K HN 0.267 nan 8.250 nan 0.000 0.455 263 K N -0.136 120.330 120.400 0.110 0.000 2.071 263 K HA -0.222 4.098 4.320 0.000 0.000 0.217 263 K C 1.947 178.296 176.600 -0.420 0.000 1.054 263 K CA 2.331 58.459 56.287 -0.265 0.000 0.937 263 K CB -0.341 31.800 32.500 -0.598 0.000 0.719 263 K HN 0.338 nan 8.250 nan 0.000 0.454 264 Y N -0.047 120.173 120.300 -0.134 0.000 2.485 264 Y HA 0.200 4.750 4.550 0.000 0.000 0.260 264 Y C 0.614 176.484 175.900 -0.050 0.000 1.173 264 Y CA -0.313 57.699 58.100 -0.146 0.000 1.252 264 Y CB 0.335 38.618 38.460 -0.294 0.000 1.123 264 Y HN -0.061 nan 8.280 nan 0.000 0.524 265 S N 0.640 116.415 115.700 0.126 0.000 3.473 265 S HA -0.234 4.237 4.470 0.000 0.000 0.339 265 S C 0.117 174.783 174.600 0.110 0.000 1.148 265 S CA 0.389 58.648 58.200 0.099 0.000 0.969 265 S CB -1.559 61.675 63.200 0.056 0.000 0.936 265 S HN 0.504 nan 8.310 nan 0.000 0.530 266 L N 1.770 123.094 121.223 0.167 0.000 2.305 266 L HA 0.306 4.646 4.340 0.000 0.000 0.281 266 L C 0.443 177.396 176.870 0.137 0.000 1.085 266 L CA -0.151 54.771 54.840 0.137 0.000 0.813 266 L CB 1.147 43.274 42.059 0.113 0.000 1.157 266 L HN 0.097 nan 8.230 nan 0.000 0.436 267 T N 4.484 119.074 114.554 0.061 0.000 2.817 267 T HA 0.457 4.807 4.350 0.000 0.000 0.293 267 T C -0.115 174.597 174.700 0.019 0.000 0.964 267 T CA -0.332 61.739 62.100 -0.049 0.000 1.085 267 T CB 1.211 69.953 68.868 -0.210 0.000 0.921 267 T HN 0.508 nan 8.240 nan 0.000 0.502 268 V N -0.000 119.911 119.914 -0.005 0.000 3.167 268 V HA 1.027 5.147 4.120 0.000 0.000 0.310 268 V C -0.833 175.332 176.094 0.119 0.000 1.207 268 V CA -1.583 60.794 62.300 0.129 0.000 1.059 268 V CB 1.632 33.557 31.823 0.170 0.000 1.079 268 V HN 0.946 nan 8.190 nan 0.000 0.446 269 A N 0.759 123.696 122.820 0.194 0.000 2.318 269 A HA 0.892 5.212 4.320 0.000 0.000 0.324 269 A C -0.768 176.856 177.584 0.066 0.000 1.170 269 A CA -0.647 51.499 52.037 0.182 0.000 0.810 269 A CB 1.388 20.511 19.000 0.204 0.000 1.198 269 A HN 1.476 nan 8.150 nan 0.000 0.484 270 V N 2.523 122.458 119.914 0.034 0.000 2.531 270 V HA 0.442 4.562 4.120 0.000 0.000 0.301 270 V C -0.054 176.070 176.094 0.050 0.000 1.034 270 V CA -0.764 61.503 62.300 -0.055 0.000 0.865 270 V CB 1.728 33.380 31.823 -0.285 0.000 0.995 270 V HN 0.928 nan 8.190 nan 0.000 0.424 271 K N 2.578 123.037 120.400 0.097 0.000 2.185 271 K HA 0.729 5.049 4.320 0.000 0.000 0.269 271 K C -0.687 176.156 176.600 0.406 0.000 0.987 271 K CA -0.213 56.217 56.287 0.240 0.000 0.865 271 K CB 1.459 34.084 32.500 0.207 0.000 1.090 271 K HN 0.841 nan 8.250 nan 0.000 0.450 272 T N 3.280 118.059 114.554 0.375 0.000 2.907 272 T HA 0.392 4.742 4.350 0.000 0.000 0.292 272 T C -1.168 173.567 174.700 0.058 0.000 1.043 272 T CA -0.724 61.555 62.100 0.298 0.000 1.003 272 T CB 1.383 70.379 68.868 0.214 0.000 1.084 272 T HN 0.415 nan 8.240 nan 0.000 0.483 273 L N 3.350 124.475 121.223 -0.163 0.000 2.495 273 L HA 0.345 4.686 4.340 0.000 0.000 0.248 273 L C 1.498 178.323 176.870 -0.074 0.000 1.229 273 L CA -0.537 54.151 54.840 -0.253 0.000 0.942 273 L CB 0.093 41.775 42.059 -0.628 0.000 1.242 273 L HN 0.752 nan 8.230 nan 0.000 0.484 274 K N 1.503 121.884 120.400 -0.032 0.000 2.031 274 K HA -0.229 4.092 4.320 0.000 0.000 0.228 274 K C -0.486 176.072 176.600 -0.070 0.000 1.050 274 K CA 2.193 58.456 56.287 -0.039 0.000 0.980 274 K CB -0.329 32.160 32.500 -0.018 0.000 0.738 274 K HN 0.583 nan 8.250 nan 0.000 0.451 275 E N 1.958 122.134 120.200 -0.041 0.000 2.580 275 E HA 0.046 4.396 4.350 0.000 0.000 0.248 275 E C -1.007 175.603 176.600 0.017 0.000 1.018 275 E CA -0.240 56.137 56.400 -0.039 0.000 0.775 275 E CB 0.878 30.551 29.700 -0.046 0.000 1.378 275 E HN 0.457 nan 8.360 nan 0.000 0.401 276 D N 3.519 123.983 120.400 0.108 0.000 2.861 276 D HA -0.246 4.394 4.640 0.000 0.000 0.216 276 D C 0.261 176.593 176.300 0.054 0.000 1.220 276 D CA 1.532 55.640 54.000 0.180 0.000 0.602 276 D CB -0.831 40.114 40.800 0.242 0.000 1.007 276 D HN 0.573 nan 8.370 nan 0.000 0.400 277 T N -2.522 112.040 114.554 0.014 0.000 2.895 277 T HA 0.004 4.355 4.350 0.000 0.000 0.386 277 T C 1.469 176.161 174.700 -0.014 0.000 1.112 277 T CA 0.415 62.512 62.100 -0.004 0.000 1.070 277 T CB 0.234 69.095 68.868 -0.013 0.000 1.319 277 T HN 0.184 nan 8.240 nan 0.000 0.519 278 M N 1.300 120.890 119.600 -0.017 0.000 2.659 278 M HA 0.084 4.565 4.480 0.000 0.000 0.243 278 M C 1.405 177.688 176.300 -0.028 0.000 1.111 278 M CA 0.958 56.245 55.300 -0.021 0.000 1.070 278 M CB -0.619 31.969 32.600 -0.019 0.000 1.525 278 M HN 0.784 nan 8.290 nan 0.000 0.517 279 E N -1.278 118.904 120.200 -0.030 0.000 2.499 279 E HA 0.089 4.439 4.350 0.000 0.000 0.207 279 E C 0.638 177.220 176.600 -0.030 0.000 1.034 279 E CA -0.035 56.352 56.400 -0.022 0.000 1.098 279 E CB -0.144 29.553 29.700 -0.004 0.000 1.148 279 E HN 0.282 nan 8.360 nan 0.000 0.447 280 V N 1.000 120.868 119.914 -0.077 0.000 2.323 280 V HA -0.232 3.888 4.120 0.000 0.000 0.244 280 V C 2.425 178.460 176.094 -0.098 0.000 1.041 280 V CA 2.140 64.342 62.300 -0.164 0.000 1.025 280 V CB -0.412 31.270 31.823 -0.235 0.000 0.656 280 V HN 0.451 nan 8.190 nan 0.000 0.451 281 E N 0.184 120.343 120.200 -0.068 0.000 2.086 281 E HA -0.340 4.010 4.350 0.000 0.000 0.200 281 E C 2.127 178.716 176.600 -0.020 0.000 1.012 281 E CA 2.091 58.463 56.400 -0.046 0.000 0.812 281 E CB -0.045 29.634 29.700 -0.035 0.000 0.743 281 E HN 0.551 nan 8.360 nan 0.000 0.453 282 E N -0.547 119.655 120.200 0.004 0.000 2.158 282 E HA -0.083 4.268 4.350 0.000 0.000 0.191 282 E C 1.500 178.122 176.600 0.036 0.000 0.982 282 E CA 0.574 56.983 56.400 0.015 0.000 0.823 282 E CB -0.305 29.406 29.700 0.018 0.000 0.766 282 E HN 0.330 nan 8.360 nan 0.000 0.468 283 F N 0.103 119.991 119.950 -0.102 0.000 2.051 283 F HA -0.199 4.328 4.527 0.000 0.000 0.296 283 F C 1.753 177.481 175.800 -0.119 0.000 1.122 283 F CA 1.068 59.006 58.000 -0.102 0.000 1.201 283 F CB -0.293 38.624 39.000 -0.137 0.000 0.978 283 F HN 0.055 nan 8.300 nan 0.000 0.472 284 L N 0.805 122.055 121.223 0.045 0.000 2.042 284 L HA -0.250 4.090 4.340 0.000 0.000 0.210 284 L C 2.431 179.248 176.870 -0.088 0.000 1.076 284 L CA 1.975 56.784 54.840 -0.052 0.000 0.749 284 L CB -1.153 40.857 42.059 -0.081 0.000 0.893 284 L HN 0.137 nan 8.230 nan 0.000 0.432 285 K N -0.422 119.938 120.400 -0.066 0.000 2.032 285 K HA -0.252 4.068 4.320 0.000 0.000 0.209 285 K C 2.159 178.704 176.600 -0.092 0.000 1.048 285 K CA 1.790 58.041 56.287 -0.060 0.000 0.927 285 K CB -0.168 32.312 32.500 -0.034 0.000 0.712 285 K HN 0.363 nan 8.250 nan 0.000 0.441 286 E N -0.356 119.766 120.200 -0.130 0.000 2.085 286 E HA -0.232 4.118 4.350 0.000 0.000 0.194 286 E C 1.744 178.210 176.600 -0.224 0.000 0.994 286 E CA 1.159 57.458 56.400 -0.169 0.000 0.801 286 E CB -0.148 29.431 29.700 -0.202 0.000 0.743 286 E HN 0.452 nan 8.360 nan 0.000 0.453 287 A N 1.152 123.807 122.820 -0.274 0.000 1.873 287 A HA -0.082 4.238 4.320 0.000 0.000 0.215 287 A C 2.409 179.838 177.584 -0.258 0.000 1.186 287 A CA 1.784 53.648 52.037 -0.288 0.000 0.616 287 A CB -0.809 18.037 19.000 -0.257 0.000 0.823 287 A HN 0.417 nan 8.150 nan 0.000 0.442 288 A N -0.524 122.192 122.820 -0.172 0.000 1.902 288 A HA -0.027 4.293 4.320 0.000 0.000 0.217 288 A C 2.235 179.750 177.584 -0.115 0.000 1.181 288 A CA 1.859 53.819 52.037 -0.128 0.000 0.623 288 A CB -1.009 17.955 19.000 -0.061 0.000 0.818 288 A HN 0.404 nan 8.150 nan 0.000 0.443 289 V N -0.050 119.812 119.914 -0.087 0.000 2.343 289 V HA -0.329 3.791 4.120 0.000 0.000 0.247 289 V C 2.626 178.626 176.094 -0.156 0.000 1.051 289 V CA 2.286 64.566 62.300 -0.034 0.000 1.036 289 V CB -0.702 31.116 31.823 -0.007 0.000 0.654 289 V HN 0.582 nan 8.190 nan 0.000 0.451 290 M N -0.784 118.672 119.600 -0.239 0.000 2.279 290 M HA -0.181 4.299 4.480 0.000 0.000 0.264 290 M C 2.124 178.198 176.300 -0.378 0.000 1.062 290 M CA 1.586 56.703 55.300 -0.305 0.000 1.099 290 M CB -0.426 31.981 32.600 -0.322 0.000 1.394 290 M HN 0.270 nan 8.290 nan 0.000 0.426 291 K N 0.146 120.272 120.400 -0.456 0.000 2.283 291 K HA -0.116 4.204 4.320 0.000 0.000 0.202 291 K C 1.459 178.005 176.600 -0.090 0.000 1.048 291 K CA 0.910 56.860 56.287 -0.562 0.000 0.948 291 K CB -0.001 32.152 32.500 -0.579 0.000 0.742 291 K HN 0.453 nan 8.250 nan 0.000 0.458 292 E N 0.769 120.937 120.200 -0.053 0.000 2.400 292 E HA 0.031 4.382 4.350 0.000 0.000 0.195 292 E C 0.435 177.073 176.600 0.064 0.000 1.012 292 E CA 0.118 56.554 56.400 0.060 0.000 0.875 292 E CB 0.225 29.997 29.700 0.119 0.000 0.859 292 E HN 0.356 nan 8.360 nan 0.000 0.498 293 I N -0.556 119.996 120.570 -0.029 0.000 2.336 293 I HA 0.431 4.601 4.170 0.000 0.000 0.292 293 I C -0.538 175.596 176.117 0.028 0.000 0.991 293 I CA -0.787 60.537 61.300 0.041 0.000 1.227 293 I CB 1.170 39.094 38.000 -0.127 0.000 1.366 293 I HN -0.270 nan 8.210 nan 0.000 0.466 294 K N 6.272 126.715 120.400 0.071 0.000 2.613 294 K HA 0.407 4.727 4.320 0.000 0.000 0.248 294 K C -1.718 174.704 176.600 -0.297 0.000 0.959 294 K CA -0.530 55.723 56.287 -0.057 0.000 0.855 294 K CB 1.096 33.618 32.500 0.036 0.000 1.143 294 K HN 0.850 nan 8.250 nan 0.000 0.437 295 H N 4.965 123.742 119.070 -0.488 0.000 3.038 295 H HA 0.228 4.784 4.556 0.000 0.000 0.362 295 H C -2.300 172.819 175.328 -0.349 0.000 1.167 295 H CA -1.627 54.050 56.048 -0.618 0.000 1.197 295 H CB 2.463 31.578 29.762 -1.079 0.000 1.840 295 H HN 0.389 nan 8.280 nan 0.000 0.540 296 P HA -0.095 nan 4.420 nan 0.000 0.222 296 P C -0.086 177.146 177.300 -0.113 0.000 1.142 296 P CA 1.151 64.074 63.100 -0.295 0.000 0.788 296 P CB 0.388 31.887 31.700 -0.335 0.000 0.767 297 N N -1.099 117.677 118.700 0.127 0.000 2.234 297 N HA 0.244 4.984 4.740 0.000 0.000 0.227 297 N C -0.165 175.301 175.510 -0.073 0.000 1.151 297 N CA -0.100 52.965 53.050 0.025 0.000 0.865 297 N CB 0.327 38.823 38.487 0.015 0.000 1.066 297 N HN 0.101 nan 8.380 nan 0.000 0.515 298 L N 0.744 121.916 121.223 -0.085 0.000 2.365 298 L HA 0.486 4.826 4.340 0.000 0.000 0.273 298 L C -0.199 176.586 176.870 -0.142 0.000 1.000 298 L CA -1.231 53.513 54.840 -0.160 0.000 0.819 298 L CB 2.263 44.200 42.059 -0.204 0.000 1.284 298 L HN -0.146 nan 8.230 nan 0.000 0.418 299 V N 2.426 122.248 119.914 -0.154 0.000 2.584 299 V HA -0.100 4.021 4.120 0.000 0.000 0.303 299 V C 0.311 176.339 176.094 -0.110 0.000 1.035 299 V CA 0.212 62.435 62.300 -0.128 0.000 1.172 299 V CB 0.769 32.508 31.823 -0.139 0.000 0.896 299 V HN 0.707 nan 8.190 nan 0.000 0.486 300 Q N 4.019 123.777 119.800 -0.069 0.000 2.267 300 Q HA 0.432 4.772 4.340 0.000 0.000 0.255 300 Q C -0.815 175.177 176.000 -0.014 0.000 0.923 300 Q CA -0.399 55.381 55.803 -0.039 0.000 0.925 300 Q CB 1.439 30.174 28.738 -0.005 0.000 1.195 300 Q HN 0.659 nan 8.270 nan 0.000 0.417 301 L N 5.047 126.240 121.223 -0.050 0.000 2.367 301 L HA 0.229 4.570 4.340 0.000 0.000 0.275 301 L C -0.419 176.555 176.870 0.173 0.000 1.129 301 L CA 0.577 55.366 54.840 -0.086 0.000 0.839 301 L CB 0.458 42.267 42.059 -0.417 0.000 1.133 301 L HN 0.969 nan 8.230 nan 0.000 0.453 302 L N 4.562 125.940 121.223 0.258 0.000 2.470 302 L HA 0.540 4.880 4.340 0.000 0.000 0.219 302 L C 0.942 178.187 176.870 0.625 0.000 1.071 302 L CA 0.365 55.486 54.840 0.468 0.000 0.850 302 L CB -0.087 42.257 42.059 0.474 0.000 1.040 302 L HN 0.835 nan 8.230 nan 0.000 0.475 303 G N -0.227 108.832 108.800 0.432 0.000 2.322 303 G HA2 0.461 4.421 3.960 0.000 0.000 0.295 303 G HA3 0.461 4.421 3.960 0.000 0.000 0.295 303 G C -1.858 173.161 174.900 0.200 0.000 1.369 303 G CA 0.062 45.422 45.100 0.433 0.000 0.821 303 G HN -0.099 nan 8.290 nan 0.000 0.536 304 V N -4.112 115.925 119.914 0.206 0.000 3.147 304 V HA 0.792 4.912 4.120 0.000 0.000 0.306 304 V C -0.741 175.456 176.094 0.171 0.000 1.209 304 V CA -1.066 61.331 62.300 0.162 0.000 1.023 304 V CB 1.536 33.428 31.823 0.115 0.000 1.059 304 V HN 1.321 nan 8.190 nan 0.000 0.435 305 C N 2.347 121.770 119.300 0.205 0.000 2.814 305 C HA 0.663 5.123 4.460 0.000 0.000 0.269 305 C C 1.013 176.130 174.990 0.213 0.000 1.090 305 C CA 0.362 59.447 59.018 0.113 0.000 1.492 305 C CB -0.094 27.615 27.740 -0.051 0.000 1.825 305 C HN 1.096 nan 8.230 nan 0.000 0.442 306 T N -1.882 112.829 114.554 0.261 0.000 3.296 306 T HA 0.201 4.552 4.350 0.000 0.000 0.285 306 T C 1.104 176.050 174.700 0.410 0.000 1.014 306 T CA -0.276 62.125 62.100 0.501 0.000 0.920 306 T CB -0.014 69.064 68.868 0.351 0.000 1.143 306 T HN 0.569 nan 8.240 nan 0.000 0.522 307 R N 1.000 121.603 120.500 0.172 0.000 2.087 307 R HA 0.258 4.599 4.340 0.000 0.000 0.216 307 R C -0.249 176.056 176.300 0.010 0.000 1.114 307 R CA 0.766 56.930 56.100 0.106 0.000 1.002 307 R CB 0.205 30.529 30.300 0.040 0.000 0.903 307 R HN 0.431 nan 8.270 nan 0.000 0.445 308 E N -0.032 120.041 120.200 -0.212 0.000 2.343 308 E HA 0.353 4.704 4.350 0.000 0.000 0.270 308 E C -2.739 173.387 176.600 -0.789 0.000 0.895 308 E CA -2.587 53.587 56.400 -0.376 0.000 0.767 308 E CB 1.133 30.692 29.700 -0.235 0.000 1.248 308 E HN -0.158 nan 8.360 nan 0.000 0.440 309 P HA 0.238 nan 4.420 nan 0.000 0.274 309 P C -2.456 174.530 177.300 -0.524 0.000 1.231 309 P CA -1.165 61.409 63.100 -0.876 0.000 0.790 309 P CB 0.016 31.409 31.700 -0.512 0.000 0.951 310 P HA 0.217 nan 4.420 nan 0.000 0.278 310 P C -0.812 176.167 177.300 -0.535 0.000 1.238 310 P CA -0.069 62.782 63.100 -0.416 0.000 0.794 310 P CB 0.296 31.878 31.700 -0.197 0.000 0.955 311 F N 1.343 121.181 119.950 -0.187 0.000 2.389 311 F HA 0.336 4.863 4.527 0.000 0.000 0.337 311 F C 0.571 176.550 175.800 0.299 0.000 1.112 311 F CA 0.412 58.380 58.000 -0.052 0.000 1.192 311 F CB 0.480 39.404 39.000 -0.127 0.000 1.185 311 F HN 0.240 nan 8.300 nan 0.000 0.552 312 Y N 2.523 123.065 120.300 0.402 0.000 2.462 312 Y HA 0.602 5.153 4.550 0.000 0.000 0.346 312 Y C -0.423 175.641 175.900 0.273 0.000 0.976 312 Y CA -1.260 57.027 58.100 0.311 0.000 1.044 312 Y CB 2.273 40.791 38.460 0.096 0.000 1.230 312 Y HN 0.248 nan 8.280 nan 0.000 0.455 313 I N 5.187 125.939 120.570 0.303 0.000 2.439 313 I HA 0.346 4.516 4.170 0.000 0.000 0.285 313 I C -0.916 175.213 176.117 0.021 0.000 1.021 313 I CA -0.473 60.848 61.300 0.034 0.000 1.091 313 I CB 1.622 39.499 38.000 -0.205 0.000 1.242 313 I HN 0.402 nan 8.210 nan 0.000 0.439 314 I N 5.993 126.570 120.570 0.012 0.000 2.377 314 I HA 0.472 4.642 4.170 0.000 0.000 0.293 314 I C 0.343 176.488 176.117 0.046 0.000 0.987 314 I CA -0.200 61.100 61.300 -0.001 0.000 1.185 314 I CB 1.915 39.876 38.000 -0.065 0.000 1.341 314 I HN 0.558 nan 8.210 nan 0.000 0.455 315 T N 1.018 115.610 114.554 0.063 0.000 2.838 315 T HA 0.455 4.805 4.350 0.000 0.000 0.292 315 T C -0.549 174.225 174.700 0.123 0.000 1.113 315 T CA -1.065 61.079 62.100 0.074 0.000 1.008 315 T CB 1.538 70.417 68.868 0.018 0.000 1.259 315 T HN 0.647 nan 8.240 nan 0.000 0.520 316 E N 0.513 120.774 120.200 0.102 0.000 2.404 316 E HA 0.323 4.674 4.350 0.000 0.000 0.261 316 E C -1.118 175.577 176.600 0.159 0.000 1.074 316 E CA -0.812 55.662 56.400 0.123 0.000 0.917 316 E CB 0.335 30.072 29.700 0.061 0.000 0.965 316 E HN 0.491 nan 8.360 nan 0.000 0.433 317 F N 2.610 122.574 119.950 0.023 0.000 2.404 317 F HA 0.274 4.801 4.527 0.000 0.000 0.345 317 F C -0.484 175.320 175.800 0.006 0.000 1.110 317 F CA -1.145 56.864 58.000 0.015 0.000 1.130 317 F CB 1.155 40.175 39.000 0.033 0.000 1.129 317 F HN 0.368 nan 8.300 nan 0.000 0.500 318 M N 6.178 125.390 119.600 -0.646 0.000 2.055 318 M HA 0.125 4.605 4.480 0.000 0.000 0.347 318 M C 1.331 177.140 176.300 -0.819 0.000 1.123 318 M CA -0.238 54.756 55.300 -0.510 0.000 1.035 318 M CB 0.593 32.984 32.600 -0.348 0.000 1.484 318 M HN 0.778 nan 8.290 nan 0.000 0.428 319 T N -0.215 114.074 114.554 -0.442 0.000 2.897 319 T HA -0.156 4.195 4.350 0.000 0.000 0.271 319 T C 0.992 175.533 174.700 -0.265 0.000 1.084 319 T CA 1.437 63.374 62.100 -0.273 0.000 1.123 319 T CB -0.289 68.590 68.868 0.019 0.000 0.865 319 T HN 0.565 nan 8.240 nan 0.000 0.496 320 Y N 1.776 121.961 120.300 -0.192 0.000 2.555 320 Y HA 0.495 5.045 4.550 0.000 0.000 0.259 320 Y C 1.758 177.628 175.900 -0.050 0.000 1.179 320 Y CA -0.355 57.697 58.100 -0.079 0.000 1.230 320 Y CB 0.152 38.558 38.460 -0.090 0.000 1.146 320 Y HN 0.599 nan 8.280 nan 0.000 0.526 321 G N 1.400 110.180 108.800 -0.033 0.000 2.584 321 G HA2 -0.316 3.644 3.960 0.000 0.000 0.229 321 G HA3 -0.316 3.644 3.960 0.000 0.000 0.229 321 G C -0.451 174.454 174.900 0.009 0.000 1.320 321 G CA -0.387 44.713 45.100 -0.000 0.000 0.891 321 G HN 0.536 nan 8.290 nan 0.000 0.573 322 N N -0.348 118.402 118.700 0.083 0.000 2.515 322 N HA 0.509 5.249 4.740 0.000 0.000 0.279 322 N C 1.208 176.790 175.510 0.119 0.000 1.164 322 N CA -0.116 52.986 53.050 0.086 0.000 0.982 322 N CB 1.304 39.901 38.487 0.182 0.000 1.170 322 N HN 1.018 nan 8.380 nan 0.000 0.474 323 L N 0.828 122.096 121.223 0.074 0.000 2.187 323 L HA -0.024 4.316 4.340 0.000 0.000 0.213 323 L C 1.571 178.550 176.870 0.181 0.000 1.100 323 L CA 1.319 56.225 54.840 0.110 0.000 0.765 323 L CB -0.892 41.183 42.059 0.027 0.000 0.904 323 L HN 0.797 nan 8.230 nan 0.000 0.437 324 L N -0.555 120.763 121.223 0.158 0.000 2.005 324 L HA -0.175 4.165 4.340 0.000 0.000 0.207 324 L C 2.081 179.056 176.870 0.174 0.000 1.072 324 L CA 1.959 56.898 54.840 0.166 0.000 0.744 324 L CB -1.024 41.131 42.059 0.160 0.000 0.895 324 L HN 0.297 nan 8.230 nan 0.000 0.433 325 D N -1.633 118.874 120.400 0.177 0.000 2.144 325 D HA -0.240 4.400 4.640 0.000 0.000 0.200 325 D C 2.030 178.445 176.300 0.192 0.000 0.978 325 D CA 1.420 55.519 54.000 0.164 0.000 0.833 325 D CB -0.284 40.610 40.800 0.156 0.000 0.961 325 D HN 0.454 nan 8.370 nan 0.000 0.470 326 Y N 1.604 121.970 120.300 0.110 0.000 2.145 326 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 326 Y C 2.266 178.243 175.900 0.127 0.000 1.145 326 Y CA 1.307 59.481 58.100 0.123 0.000 1.148 326 Y CB -0.408 38.118 38.460 0.110 0.000 0.981 326 Y HN -0.104 nan 8.280 nan 0.000 0.507 327 L N -0.377 120.963 121.223 0.194 0.000 2.046 327 L HA -0.231 4.109 4.340 0.000 0.000 0.208 327 L C 2.523 179.477 176.870 0.141 0.000 1.077 327 L CA 1.563 56.501 54.840 0.164 0.000 0.747 327 L CB -0.498 41.658 42.059 0.163 0.000 0.896 327 L HN 0.138 nan 8.230 nan 0.000 0.432 328 R N -0.167 120.398 120.500 0.108 0.000 2.148 328 R HA -0.120 4.220 4.340 0.000 0.000 0.223 328 R C 1.817 178.127 176.300 0.016 0.000 1.088 328 R CA 1.070 57.215 56.100 0.075 0.000 0.985 328 R CB -0.012 30.340 30.300 0.087 0.000 0.880 328 R HN 0.452 nan 8.270 nan 0.000 0.451 329 E N -0.262 119.932 120.200 -0.011 0.000 2.389 329 E HA -0.004 4.347 4.350 0.000 0.000 0.199 329 E C 0.841 177.380 176.600 -0.102 0.000 0.978 329 E CA 0.001 56.378 56.400 -0.038 0.000 0.912 329 E CB 0.298 29.997 29.700 -0.001 0.000 0.907 329 E HN 0.331 nan 8.360 nan 0.000 0.494 330 C N 1.480 120.660 119.300 -0.201 0.000 2.837 330 C HA 0.099 4.559 4.460 0.000 0.000 0.381 330 C C 0.676 175.570 174.990 -0.160 0.000 1.298 330 C CA -1.169 57.690 59.018 -0.266 0.000 2.083 330 C CB -0.118 27.368 27.740 -0.423 0.000 2.664 330 C HN 0.213 nan 8.230 nan 0.000 0.736 331 N N 0.904 119.531 118.700 -0.121 0.000 2.420 331 N HA 0.251 4.991 4.740 0.000 0.000 0.249 331 N C 0.986 176.433 175.510 -0.105 0.000 1.033 331 N CA -0.271 52.725 53.050 -0.090 0.000 0.944 331 N CB 0.348 38.814 38.487 -0.035 0.000 1.113 331 N HN 0.714 nan 8.380 nan 0.000 0.502 332 R N 1.778 122.169 120.500 -0.182 0.000 2.285 332 R HA -0.022 4.318 4.340 0.000 0.000 0.213 332 R C 0.816 177.060 176.300 -0.094 0.000 1.068 332 R CA 0.660 56.623 56.100 -0.227 0.000 1.004 332 R CB 0.254 30.268 30.300 -0.477 0.000 0.873 332 R HN 0.612 nan 8.270 nan 0.000 0.467 333 Q N 0.360 120.121 119.800 -0.065 0.000 2.245 333 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 333 Q C 1.659 177.661 176.000 0.003 0.000 0.955 333 Q CA 1.049 56.836 55.803 -0.027 0.000 0.870 333 Q CB 0.288 29.012 28.738 -0.024 0.000 0.945 333 Q HN 0.493 nan 8.270 nan 0.000 0.461 334 E N 0.000 120.207 120.200 0.011 0.000 2.057 334 E HA -0.019 4.331 4.350 0.000 0.000 0.190 334 E C 0.118 176.736 176.600 0.029 0.000 0.969 334 E CA 0.298 56.730 56.400 0.053 0.000 0.812 334 E CB 0.615 30.369 29.700 0.090 0.000 0.777 334 E HN -0.045 nan 8.360 nan 0.000 0.455 335 V N 3.734 123.655 119.914 0.012 0.000 2.055 335 V HA 0.040 4.161 4.120 0.000 0.000 0.248 335 V C 0.336 176.484 176.094 0.090 0.000 1.476 335 V CA 0.020 62.309 62.300 -0.019 0.000 1.417 335 V CB -0.579 31.284 31.823 0.066 0.000 1.465 335 V HN 0.258 nan 8.190 nan 0.000 0.502 336 S N 2.662 118.386 115.700 0.041 0.000 2.671 336 S HA 0.601 5.071 4.470 0.000 0.000 0.272 336 S C 1.684 176.338 174.600 0.089 0.000 1.174 336 S CA -0.002 58.249 58.200 0.085 0.000 1.004 336 S CB 1.402 64.631 63.200 0.048 0.000 1.077 336 S HN 0.573 nan 8.310 nan 0.000 0.553 337 A N 0.147 123.020 122.820 0.088 0.000 1.917 337 A HA -0.065 4.255 4.320 0.000 0.000 0.219 337 A C 2.263 179.905 177.584 0.097 0.000 1.182 337 A CA 1.874 53.955 52.037 0.074 0.000 0.633 337 A CB -1.421 17.617 19.000 0.063 0.000 0.819 337 A HN 1.077 nan 8.150 nan 0.000 0.448 338 V N -0.379 119.599 119.914 0.108 0.000 2.427 338 V HA -0.159 3.961 4.120 0.000 0.000 0.248 338 V C 2.332 178.584 176.094 0.262 0.000 1.051 338 V CA 2.344 64.753 62.300 0.182 0.000 1.048 338 V CB -0.327 31.563 31.823 0.111 0.000 0.666 338 V HN 0.317 nan 8.190 nan 0.000 0.456 339 V N 0.225 120.221 119.914 0.138 0.000 2.358 339 V HA -0.202 3.918 4.120 0.000 0.000 0.246 339 V C 2.434 178.573 176.094 0.076 0.000 1.047 339 V CA 2.178 64.536 62.300 0.097 0.000 1.035 339 V CB -0.543 31.181 31.823 -0.164 0.000 0.658 339 V HN 0.508 nan 8.190 nan 0.000 0.452 340 L N -0.939 120.298 121.223 0.022 0.000 2.083 340 L HA -0.187 4.153 4.340 0.000 0.000 0.209 340 L C 2.463 179.325 176.870 -0.013 0.000 1.083 340 L CA 1.107 55.916 54.840 -0.052 0.000 0.752 340 L CB -0.596 41.391 42.059 -0.121 0.000 0.899 340 L HN 0.311 nan 8.230 nan 0.000 0.433 341 L N -0.958 120.333 121.223 0.113 0.000 2.046 341 L HA -0.252 4.088 4.340 0.000 0.000 0.208 341 L C 2.459 179.393 176.870 0.106 0.000 1.077 341 L CA 1.720 56.691 54.840 0.217 0.000 0.747 341 L CB -0.792 41.493 42.059 0.377 0.000 0.896 341 L HN 0.191 nan 8.230 nan 0.000 0.432 342 Y N -0.524 119.704 120.300 -0.120 0.000 2.181 342 Y HA -0.252 4.298 4.550 0.000 0.000 0.288 342 Y C 2.387 178.081 175.900 -0.344 0.000 1.146 342 Y CA 1.794 59.562 58.100 -0.552 0.000 1.164 342 Y CB -0.315 37.911 38.460 -0.389 0.000 0.982 342 Y HN 0.179 nan 8.280 nan 0.000 0.515 343 M N -0.430 118.973 119.600 -0.329 0.000 2.132 343 M HA -0.147 4.334 4.480 0.000 0.000 0.263 343 M C 2.453 178.546 176.300 -0.346 0.000 1.065 343 M CA 1.665 56.737 55.300 -0.380 0.000 1.122 343 M CB -0.594 31.880 32.600 -0.211 0.000 1.365 343 M HN 0.354 nan 8.290 nan 0.000 0.411 344 A N -0.073 122.540 122.820 -0.343 0.000 1.972 344 A HA -0.129 4.191 4.320 0.000 0.000 0.219 344 A C 2.182 179.483 177.584 -0.471 0.000 1.169 344 A CA 2.084 53.822 52.037 -0.499 0.000 0.635 344 A CB -1.024 17.485 19.000 -0.819 0.000 0.810 344 A HN 0.466 nan 8.150 nan 0.000 0.446 345 T N -0.150 114.197 114.554 -0.345 0.000 2.857 345 T HA -0.108 4.242 4.350 0.000 0.000 0.266 345 T C 2.027 176.683 174.700 -0.072 0.000 1.048 345 T CA 1.530 63.556 62.100 -0.123 0.000 1.139 345 T CB -0.166 68.638 68.868 -0.108 0.000 0.874 345 T HN 0.641 nan 8.240 nan 0.000 0.455 346 Q N 0.368 120.015 119.800 -0.256 0.000 2.046 346 Q HA 0.043 4.383 4.340 0.000 0.000 0.200 346 Q C 2.327 178.241 176.000 -0.144 0.000 0.975 346 Q CA 1.123 56.794 55.803 -0.220 0.000 0.836 346 Q CB -0.313 28.194 28.738 -0.385 0.000 0.896 346 Q HN 0.495 nan 8.270 nan 0.000 0.428 347 I N 0.984 121.468 120.570 -0.142 0.000 2.142 347 I HA -0.295 3.875 4.170 0.000 0.000 0.240 347 I C 2.625 178.701 176.117 -0.069 0.000 1.078 347 I CA 1.461 62.714 61.300 -0.078 0.000 1.343 347 I CB -0.554 37.456 38.000 0.017 0.000 1.046 347 I HN 0.240 nan 8.210 nan 0.000 0.405 348 S N -0.509 115.200 115.700 0.014 0.000 2.419 348 S HA -0.202 4.268 4.470 0.000 0.000 0.233 348 S C 2.105 176.631 174.600 -0.124 0.000 1.016 348 S CA 1.548 59.691 58.200 -0.095 0.000 0.974 348 S CB -0.540 62.688 63.200 0.048 0.000 0.786 348 S HN 0.409 nan 8.310 nan 0.000 0.492 349 S N 1.703 117.341 115.700 -0.103 0.000 2.368 349 S HA 0.076 4.546 4.470 0.000 0.000 0.224 349 S C 2.131 176.458 174.600 -0.455 0.000 1.029 349 S CA 1.093 59.077 58.200 -0.359 0.000 0.988 349 S CB -0.854 62.283 63.200 -0.105 0.000 0.838 349 S HN 0.792 nan 8.310 nan 0.000 0.462 350 A N 1.665 124.197 122.820 -0.481 0.000 1.898 350 A HA 0.011 4.331 4.320 0.000 0.000 0.216 350 A C 2.187 179.468 177.584 -0.505 0.000 1.181 350 A CA 1.500 53.122 52.037 -0.693 0.000 0.620 350 A CB -0.518 18.219 19.000 -0.438 0.000 0.819 350 A HN 0.529 nan 8.150 nan 0.000 0.442 351 M N -0.470 118.803 119.600 -0.544 0.000 2.229 351 M HA -0.088 4.393 4.480 0.000 0.000 0.264 351 M C 1.938 177.888 176.300 -0.585 0.000 1.063 351 M CA 1.527 56.332 55.300 -0.826 0.000 1.114 351 M CB -1.408 30.129 32.600 -1.772 0.000 1.387 351 M HN 0.697 nan 8.290 nan 0.000 0.420 352 E N -0.428 119.571 120.200 -0.334 0.000 2.110 352 E HA -0.245 4.105 4.350 0.000 0.000 0.193 352 E C 2.066 178.626 176.600 -0.066 0.000 0.988 352 E CA 1.134 57.482 56.400 -0.087 0.000 0.804 352 E CB -0.173 29.476 29.700 -0.085 0.000 0.745 352 E HN 0.495 nan 8.360 nan 0.000 0.458 353 Y N 0.616 120.750 120.300 -0.276 0.000 2.114 353 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 353 Y C 1.957 177.779 175.900 -0.129 0.000 1.143 353 Y CA 1.332 59.313 58.100 -0.199 0.000 1.135 353 Y CB -0.296 37.944 38.460 -0.367 0.000 0.980 353 Y HN 0.086 nan 8.280 nan 0.000 0.499 354 L N 1.032 122.183 121.223 -0.119 0.000 2.131 354 L HA -0.189 4.152 4.340 0.000 0.000 0.210 354 L C 2.476 179.333 176.870 -0.022 0.000 1.092 354 L CA 1.981 56.760 54.840 -0.102 0.000 0.759 354 L CB -1.184 40.817 42.059 -0.096 0.000 0.903 354 L HN 0.431 nan 8.230 nan 0.000 0.435 355 E N -0.371 119.807 120.200 -0.036 0.000 2.051 355 E HA -0.241 4.109 4.350 0.000 0.000 0.192 355 E C 2.045 178.651 176.600 0.008 0.000 0.991 355 E CA 1.243 57.672 56.400 0.048 0.000 0.799 355 E CB 0.089 29.869 29.700 0.135 0.000 0.748 355 E HN 0.429 nan 8.360 nan 0.000 0.449 356 K N 0.062 120.438 120.400 -0.040 0.000 2.211 356 K HA -0.104 4.216 4.320 0.000 0.000 0.203 356 K C 1.927 178.475 176.600 -0.086 0.000 1.050 356 K CA 0.878 57.132 56.287 -0.055 0.000 0.945 356 K CB 0.060 32.522 32.500 -0.064 0.000 0.732 356 K HN -0.137 nan 8.250 nan 0.000 0.451 357 K N 0.772 121.098 120.400 -0.123 0.000 2.487 357 K HA 0.060 4.380 4.320 0.000 0.000 0.192 357 K C -0.282 176.302 176.600 -0.027 0.000 1.027 357 K CA 0.177 56.440 56.287 -0.040 0.000 1.054 357 K CB 0.011 32.506 32.500 -0.009 0.000 0.824 357 K HN 0.118 nan 8.250 nan 0.000 0.510 358 N N -0.150 118.520 118.700 -0.049 0.000 2.783 358 N HA -0.212 4.528 4.740 0.000 0.000 0.247 358 N C -1.150 174.207 175.510 -0.256 0.000 1.089 358 N CA 0.835 53.804 53.050 -0.135 0.000 0.690 358 N CB -1.466 36.904 38.487 -0.195 0.000 0.991 358 N HN 0.079 nan 8.380 nan 0.000 0.552 359 F N 0.353 120.251 119.950 -0.087 0.000 2.556 359 F HA 0.697 5.224 4.527 0.000 0.000 0.327 359 F C 1.040 176.802 175.800 -0.065 0.000 1.059 359 F CA -1.027 56.916 58.000 -0.095 0.000 0.953 359 F CB 1.329 40.254 39.000 -0.124 0.000 1.227 359 F HN -0.005 nan 8.300 nan 0.000 0.478 360 I N -1.021 119.620 120.570 0.119 0.000 2.785 360 I HA 0.515 4.685 4.170 0.000 0.000 0.302 360 I C -1.231 174.910 176.117 0.040 0.000 1.069 360 I CA -0.756 60.596 61.300 0.087 0.000 1.045 360 I CB 2.182 40.218 38.000 0.060 0.000 1.236 360 I HN 0.477 nan 8.210 nan 0.000 0.429 361 H N 4.442 123.515 119.070 0.005 0.000 2.504 361 H HA 0.465 5.022 4.556 0.000 0.000 0.322 361 H C 0.035 175.352 175.328 -0.019 0.000 1.055 361 H CA -0.386 55.641 56.048 -0.036 0.000 1.231 361 H CB 1.990 31.726 29.762 -0.044 0.000 1.417 361 H HN 0.728 nan 8.280 nan 0.000 0.472 362 R N 2.056 122.578 120.500 0.036 0.000 2.307 362 R HA -0.029 4.311 4.340 0.000 0.000 0.199 362 R C -0.302 176.116 176.300 0.196 0.000 1.000 362 R CA 0.631 56.718 56.100 -0.021 0.000 1.023 362 R CB 0.494 30.670 30.300 -0.206 0.000 0.908 362 R HN 0.410 nan 8.270 nan 0.000 0.473 363 D N 0.213 120.891 120.400 0.463 0.000 2.846 363 D HA 0.063 4.704 4.640 0.000 0.000 0.279 363 D C -1.652 174.663 176.300 0.024 0.000 1.222 363 D CA -0.425 53.739 54.000 0.274 0.000 0.769 363 D CB 0.364 41.328 40.800 0.274 0.000 1.299 363 D HN -0.126 nan 8.370 nan 0.000 0.537 364 L N 1.957 123.128 121.223 -0.086 0.000 2.281 364 L HA 0.800 5.141 4.340 0.000 0.000 0.285 364 L C -0.641 176.184 176.870 -0.075 0.000 1.074 364 L CA 0.140 54.818 54.840 -0.271 0.000 0.817 364 L CB 0.586 42.586 42.059 -0.099 0.000 1.168 364 L HN 0.340 nan 8.230 nan 0.000 0.434 365 A N 3.824 126.555 122.820 -0.150 0.000 2.586 365 A HA 0.669 4.990 4.320 0.000 0.000 0.291 365 A C 0.493 178.060 177.584 -0.029 0.000 1.062 365 A CA -0.141 51.820 52.037 -0.127 0.000 0.666 365 A CB 0.188 18.710 19.000 -0.796 0.000 1.281 365 A HN 1.022 nan 8.150 nan 0.000 0.421 366 A N 0.719 123.607 122.820 0.112 0.000 1.917 366 A HA -0.187 4.133 4.320 0.000 0.000 0.219 366 A C 1.960 179.582 177.584 0.063 0.000 1.182 366 A CA 2.264 54.358 52.037 0.094 0.000 0.633 366 A CB -0.722 18.380 19.000 0.170 0.000 0.819 366 A HN 1.207 nan 8.150 nan 0.000 0.448 367 R N -0.725 119.801 120.500 0.043 0.000 2.200 367 R HA -0.062 4.278 4.340 0.000 0.000 0.234 367 R C 0.160 176.566 176.300 0.178 0.000 1.127 367 R CA 1.578 57.732 56.100 0.090 0.000 0.989 367 R CB -0.484 29.820 30.300 0.007 0.000 0.869 367 R HN 0.377 nan 8.270 nan 0.000 0.459 368 N N 0.193 118.942 118.700 0.081 0.000 2.321 368 N HA 0.134 4.874 4.740 0.000 0.000 0.242 368 N C -1.067 174.395 175.510 -0.080 0.000 1.141 368 N CA -0.123 52.980 53.050 0.087 0.000 0.864 368 N CB 0.730 39.255 38.487 0.063 0.000 1.100 368 N HN 0.149 nan 8.380 nan 0.000 0.510 369 C N 1.178 120.443 119.300 -0.058 0.000 2.408 369 C HA 0.522 4.982 4.460 0.000 0.000 0.321 369 C C -0.207 174.723 174.990 -0.100 0.000 1.245 369 C CA -0.922 58.030 59.018 -0.110 0.000 1.523 369 C CB 0.803 28.484 27.740 -0.098 0.000 2.178 369 C HN 0.139 nan 8.230 nan 0.000 0.488 370 L N 3.454 124.588 121.223 -0.148 0.000 2.334 370 L HA 0.717 5.057 4.340 0.000 0.000 0.275 370 L C 0.011 176.775 176.870 -0.177 0.000 1.036 370 L CA -0.186 54.558 54.840 -0.159 0.000 0.807 370 L CB 1.533 43.472 42.059 -0.200 0.000 1.231 370 L HN 0.452 nan 8.230 nan 0.000 0.438 371 V N 1.431 121.236 119.914 -0.181 0.000 2.513 371 V HA 0.900 5.021 4.120 0.000 0.000 0.299 371 V C 0.467 176.455 176.094 -0.177 0.000 1.035 371 V CA -0.505 61.639 62.300 -0.261 0.000 0.889 371 V CB 1.298 32.834 31.823 -0.478 0.000 0.988 371 V HN 0.882 nan 8.190 nan 0.000 0.440 372 G N 2.253 110.927 108.800 -0.210 0.000 3.107 372 G HA2 0.632 4.592 3.960 0.000 0.000 0.232 372 G HA3 0.632 4.592 3.960 0.000 0.000 0.232 372 G C -0.779 173.980 174.900 -0.235 0.000 1.339 372 G CA -0.604 44.448 45.100 -0.079 0.000 1.033 372 G HN 0.595 nan 8.290 nan 0.000 0.567 373 E N 0.696 120.846 120.200 -0.084 0.000 2.398 373 E HA 0.174 4.524 4.350 0.000 0.000 0.263 373 E C 0.173 176.610 176.600 -0.271 0.000 1.046 373 E CA 0.194 56.487 56.400 -0.179 0.000 0.908 373 E CB 0.230 29.938 29.700 0.013 0.000 0.963 373 E HN 0.432 nan 8.360 nan 0.000 0.431 374 N N 3.307 121.771 118.700 -0.394 0.000 2.754 374 N HA -0.226 4.514 4.740 0.000 0.000 0.248 374 N C -0.864 174.451 175.510 -0.324 0.000 1.093 374 N CA 0.996 53.809 53.050 -0.395 0.000 0.699 374 N CB -1.393 37.019 38.487 -0.124 0.000 1.016 374 N HN 0.656 nan 8.380 nan 0.000 0.552 375 H N -2.992 116.002 119.070 -0.127 0.000 2.820 375 H HA -0.191 4.365 4.556 0.000 0.000 0.295 375 H C 0.649 175.895 175.328 -0.137 0.000 1.187 375 H CA 0.877 56.856 56.048 -0.114 0.000 1.144 375 H CB -1.593 28.247 29.762 0.130 0.000 1.354 375 H HN 0.506 nan 8.280 nan 0.000 0.395 376 L N 1.189 122.333 121.223 -0.132 0.000 2.360 376 L HA 0.315 4.655 4.340 0.000 0.000 0.276 376 L C 0.123 176.860 176.870 -0.221 0.000 1.121 376 L CA -0.106 54.647 54.840 -0.145 0.000 0.845 376 L CB 0.780 42.775 42.059 -0.108 0.000 1.143 376 L HN -0.018 nan 8.230 nan 0.000 0.452 377 V N 5.717 125.483 119.914 -0.248 0.000 2.604 377 V HA 0.507 4.627 4.120 0.000 0.000 0.305 377 V C -0.420 175.555 176.094 -0.197 0.000 1.043 377 V CA -0.878 61.283 62.300 -0.233 0.000 0.888 377 V CB 2.177 33.851 31.823 -0.248 0.000 0.995 377 V HN 0.709 nan 8.190 nan 0.000 0.429 378 K N 2.822 123.114 120.400 -0.180 0.000 2.482 378 K HA 0.639 4.959 4.320 0.000 0.000 0.251 378 K C -1.356 175.137 176.600 -0.179 0.000 0.936 378 K CA -0.788 55.400 56.287 -0.167 0.000 0.791 378 K CB 2.781 35.190 32.500 -0.152 0.000 1.213 378 K HN 0.400 nan 8.250 nan 0.000 0.428 379 V N 2.163 121.965 119.914 -0.187 0.000 2.583 379 V HA 0.178 4.298 4.120 0.000 0.000 0.287 379 V C 0.463 176.419 176.094 -0.229 0.000 1.051 379 V CA -0.535 61.643 62.300 -0.203 0.000 1.010 379 V CB 1.202 32.905 31.823 -0.199 0.000 0.988 379 V HN 0.911 nan 8.190 nan 0.000 0.478 380 A N 3.100 125.740 122.820 -0.299 0.000 2.477 380 A HA 0.233 4.553 4.320 0.000 0.000 0.246 380 A C 0.652 177.945 177.584 -0.486 0.000 1.078 380 A CA -0.273 51.475 52.037 -0.481 0.000 0.770 380 A CB -0.138 18.320 19.000 -0.903 0.000 1.011 380 A HN 0.961 nan 8.150 nan 0.000 0.494 381 D N 0.893 121.049 120.400 -0.407 0.000 2.347 381 D HA 0.102 4.742 4.640 0.000 0.000 0.213 381 D C 0.399 176.494 176.300 -0.342 0.000 0.985 381 D CA 0.377 54.169 54.000 -0.347 0.000 0.879 381 D CB -0.203 40.441 40.800 -0.261 0.000 0.919 381 D HN 0.616 nan 8.370 nan 0.000 0.526 382 F N -0.084 119.765 119.950 -0.168 0.000 2.450 382 F HA 0.498 5.026 4.527 0.000 0.000 0.339 382 F C 1.534 177.188 175.800 -0.243 0.000 1.146 382 F CA -0.990 56.907 58.000 -0.171 0.000 1.267 382 F CB 0.232 39.176 39.000 -0.093 0.000 1.178 382 F HN 0.041 nan 8.300 nan 0.000 0.585 383 G N 1.993 110.843 108.800 0.083 0.000 2.132 383 G HA2 -0.210 3.750 3.960 0.000 0.000 0.234 383 G HA3 -0.210 3.750 3.960 0.000 0.000 0.234 383 G C -0.430 174.254 174.900 -0.360 0.000 0.989 383 G CA -0.037 45.011 45.100 -0.087 0.000 0.676 383 G HN 0.795 nan 8.290 nan 0.000 0.522 384 L N 0.700 121.738 121.223 -0.307 0.000 2.357 384 L HA 0.712 5.053 4.340 0.000 0.000 0.273 384 L C 0.331 177.129 176.870 -0.120 0.000 1.080 384 L CA -0.520 54.173 54.840 -0.245 0.000 0.803 384 L CB 1.830 43.759 42.059 -0.217 0.000 1.174 384 L HN 0.134 nan 8.230 nan 0.000 0.443 385 S N 1.818 117.454 115.700 -0.106 0.000 2.538 385 S HA 0.474 4.944 4.470 0.000 0.000 0.288 385 S C -0.756 173.781 174.600 -0.106 0.000 1.108 385 S CA -0.716 57.367 58.200 -0.194 0.000 0.971 385 S CB 2.347 65.156 63.200 -0.652 0.000 1.041 385 S HN 0.488 nan 8.310 nan 0.000 0.483 386 R N 2.551 122.942 120.500 -0.182 0.000 2.312 386 R HA 0.365 4.705 4.340 0.000 0.000 0.311 386 R C -0.973 175.184 176.300 -0.239 0.000 1.004 386 R CA -0.759 55.063 56.100 -0.463 0.000 0.902 386 R CB 0.383 30.283 30.300 -0.667 0.000 1.073 386 R HN 0.433 nan 8.270 nan 0.000 0.457 387 L N 6.112 127.201 121.223 -0.224 0.000 2.456 387 L HA 0.020 4.361 4.340 0.000 0.000 0.277 387 L C 1.361 178.169 176.870 -0.104 0.000 1.124 387 L CA 0.478 55.269 54.840 -0.083 0.000 0.880 387 L CB 0.510 42.536 42.059 -0.055 0.000 1.192 387 L HN 0.787 nan 8.230 nan 0.000 0.463 388 M N 1.834 121.405 119.600 -0.048 0.000 2.287 388 M HA -0.042 4.439 4.480 0.000 0.000 0.266 388 M C 1.617 177.895 176.300 -0.036 0.000 1.079 388 M CA 1.405 56.674 55.300 -0.051 0.000 1.146 388 M CB -0.717 31.869 32.600 -0.023 0.000 1.374 388 M HN 0.760 nan 8.290 nan 0.000 0.435 389 T N -3.451 111.094 114.554 -0.016 0.000 3.361 389 T HA 0.353 4.703 4.350 0.000 0.000 0.241 389 T C 1.206 175.902 174.700 -0.007 0.000 0.998 389 T CA 0.368 62.461 62.100 -0.012 0.000 1.215 389 T CB -0.690 68.174 68.868 -0.007 0.000 1.196 389 T HN 0.247 nan 8.240 nan 0.000 0.376 390 G N 1.652 110.455 108.800 0.006 0.000 2.508 390 G HA2 0.419 4.379 3.960 0.000 0.000 0.278 390 G HA3 0.419 4.379 3.960 0.000 0.000 0.278 390 G C 0.021 174.933 174.900 0.020 0.000 1.389 390 G CA 0.261 45.368 45.100 0.011 0.000 1.050 390 G HN 0.587 nan 8.290 nan 0.000 0.522 391 D N -2.233 118.184 120.400 0.028 0.000 2.398 391 D HA 0.139 4.779 4.640 0.000 0.000 0.210 391 D C 0.491 176.834 176.300 0.071 0.000 1.094 391 D CA 0.023 54.047 54.000 0.039 0.000 0.839 391 D CB 0.287 41.105 40.800 0.030 0.000 0.963 391 D HN 0.142 nan 8.370 nan 0.000 0.506 392 T N 0.201 114.803 114.554 0.080 0.000 2.841 392 T HA 0.340 4.690 4.350 0.000 0.000 0.283 392 T C -1.471 173.335 174.700 0.176 0.000 1.000 392 T CA -0.630 61.540 62.100 0.118 0.000 0.977 392 T CB 1.646 70.552 68.868 0.064 0.000 0.979 392 T HN 0.104 nan 8.240 nan 0.000 0.446 393 Y N 1.753 122.120 120.300 0.111 0.000 2.387 393 Y HA 0.590 5.140 4.550 0.000 0.000 0.336 393 Y C -0.342 175.676 175.900 0.197 0.000 1.067 393 Y CA -0.478 57.695 58.100 0.123 0.000 1.114 393 Y CB 1.510 40.036 38.460 0.111 0.000 1.208 393 Y HN 0.565 nan 8.280 nan 0.000 0.458 394 T N 5.452 119.754 114.554 -0.420 0.000 2.792 394 T HA 0.689 5.039 4.350 0.000 0.000 0.280 394 T C -0.616 173.845 174.700 -0.398 0.000 0.990 394 T CA -0.553 61.433 62.100 -0.191 0.000 0.960 394 T CB 0.986 69.786 68.868 -0.113 0.000 0.939 394 T HN 0.834 nan 8.240 nan 0.000 0.439 395 A N 3.798 126.658 122.820 0.067 0.000 2.354 395 A HA 0.505 4.825 4.320 0.000 0.000 0.269 395 A C 0.670 178.303 177.584 0.081 0.000 1.109 395 A CA -0.709 51.421 52.037 0.154 0.000 0.800 395 A CB -0.044 19.206 19.000 0.416 0.000 1.045 395 A HN 0.982 nan 8.150 nan 0.000 0.489 396 H N 0.913 120.008 119.070 0.042 0.000 2.998 396 H HA 0.287 4.843 4.556 0.000 0.000 0.353 396 H C 0.510 175.867 175.328 0.048 0.000 1.099 396 H CA 0.180 56.242 56.048 0.022 0.000 1.393 396 H CB 0.042 29.813 29.762 0.015 0.000 1.343 396 H HN 0.755 nan 8.280 nan 0.000 0.609 397 A N 1.080 123.902 122.820 0.003 0.000 2.507 397 A HA 0.377 4.698 4.320 0.000 0.000 0.235 397 A C 1.659 179.151 177.584 -0.152 0.000 1.070 397 A CA 0.605 52.608 52.037 -0.056 0.000 0.768 397 A CB -0.906 18.099 19.000 0.007 0.000 1.011 397 A HN 1.676 nan 8.150 nan 0.000 0.502 398 G N -0.370 108.337 108.800 -0.155 0.000 2.179 398 G HA2 0.156 4.116 3.960 0.000 0.000 0.257 398 G HA3 0.156 4.116 3.960 0.000 0.000 0.257 398 G C 0.461 175.179 174.900 -0.303 0.000 1.010 398 G CA 0.635 45.632 45.100 -0.172 0.000 0.736 398 G HN 2.159 nan 8.290 nan 0.000 0.513 399 A N -0.300 122.216 122.820 -0.507 0.000 2.331 399 A HA 0.704 5.024 4.320 0.000 0.000 0.283 399 A C 0.471 177.584 177.584 -0.785 0.000 1.142 399 A CA -0.125 51.551 52.037 -0.601 0.000 0.812 399 A CB 0.626 19.275 19.000 -0.585 0.000 1.074 399 A HN 0.392 nan 8.150 nan 0.000 0.497 400 K N 1.600 121.644 120.400 -0.593 0.000 2.206 400 K HA 0.599 4.920 4.320 0.000 0.000 0.264 400 K C -1.440 174.854 176.600 -0.508 0.000 0.967 400 K CA -0.072 55.832 56.287 -0.638 0.000 0.844 400 K CB 1.353 33.692 32.500 -0.268 0.000 1.099 400 K HN 0.605 nan 8.250 nan 0.000 0.441 401 F N 0.837 120.838 119.950 0.085 0.000 2.611 401 F HA 0.473 5.000 4.527 0.000 0.000 0.324 401 F C -2.254 173.629 175.800 0.138 0.000 1.061 401 F CA -3.409 54.669 58.000 0.129 0.000 0.954 401 F CB -0.130 39.006 39.000 0.226 0.000 1.301 401 F HN 0.317 nan 8.300 nan 0.000 0.482 402 P HA 0.097 nan 4.420 nan 0.000 0.268 402 P C 0.940 178.509 177.300 0.448 0.000 1.282 402 P CA 0.000 63.321 63.100 0.369 0.000 0.880 402 P CB 0.527 32.401 31.700 0.291 0.000 0.971 403 I N 3.677 124.445 120.570 0.330 0.000 2.087 403 I HA -0.279 3.892 4.170 0.000 0.000 0.240 403 I C 1.975 178.194 176.117 0.169 0.000 1.054 403 I CA 1.849 63.280 61.300 0.219 0.000 1.311 403 I CB -1.284 36.782 38.000 0.110 0.000 1.024 403 I HN 0.392 nan 8.210 nan 0.000 0.402 404 K N -0.951 119.552 120.400 0.172 0.000 2.442 404 K HA -0.178 4.142 4.320 0.000 0.000 0.199 404 K C 1.698 178.308 176.600 0.016 0.000 1.044 404 K CA 1.041 57.309 56.287 -0.032 0.000 0.941 404 K CB -0.077 32.310 32.500 -0.188 0.000 0.759 404 K HN 0.492 nan 8.250 nan 0.000 0.472 405 W N 0.988 122.422 121.300 0.223 0.000 3.008 405 W HA 0.128 4.788 4.660 0.000 0.000 0.355 405 W C -0.169 176.527 176.519 0.295 0.000 1.095 405 W CA -0.192 57.331 57.345 0.296 0.000 1.738 405 W CB 0.645 30.255 29.460 0.250 0.000 1.091 405 W HN -0.209 nan 8.180 nan 0.000 0.574 406 T N 1.652 116.403 114.554 0.329 0.000 2.744 406 T HA 0.497 4.847 4.350 0.000 0.000 0.291 406 T C 0.500 174.967 174.700 -0.388 0.000 0.957 406 T CA -0.254 61.868 62.100 0.036 0.000 1.002 406 T CB 1.833 70.695 68.868 -0.010 0.000 0.919 406 T HN -0.006 nan 8.240 nan 0.000 0.468 407 A N 5.580 127.995 122.820 -0.675 0.000 2.492 407 A HA 0.303 4.623 4.320 0.000 0.000 0.236 407 A C -1.095 175.876 177.584 -1.022 0.000 1.078 407 A CA -0.992 50.218 52.037 -1.378 0.000 0.773 407 A CB -0.225 18.286 19.000 -0.815 0.000 1.023 407 A HN 0.520 nan 8.150 nan 0.000 0.504 408 P HA -0.219 nan 4.420 nan 0.000 0.215 408 P C 1.387 178.370 177.300 -0.528 0.000 1.157 408 P CA 1.742 64.397 63.100 -0.743 0.000 0.874 408 P CB 0.021 30.872 31.700 -1.415 0.000 0.790 409 E N -0.322 119.525 120.200 -0.588 0.000 2.204 409 E HA -0.123 4.227 4.350 0.000 0.000 0.195 409 E C 1.586 177.952 176.600 -0.390 0.000 0.990 409 E CA 1.544 57.750 56.400 -0.324 0.000 0.821 409 E CB -1.192 28.358 29.700 -0.250 0.000 0.750 409 E HN 0.192 nan 8.360 nan 0.000 0.477 410 S N 1.040 116.355 115.700 -0.643 0.000 2.395 410 S HA 0.090 4.560 4.470 0.000 0.000 0.225 410 S C 2.156 176.348 174.600 -0.680 0.000 1.027 410 S CA 0.532 58.157 58.200 -0.960 0.000 0.965 410 S CB -0.163 62.109 63.200 -1.546 0.000 0.812 410 S HN 0.172 nan 8.310 nan 0.000 0.482 411 L N 1.105 122.024 121.223 -0.507 0.000 2.056 411 L HA -0.049 4.291 4.340 0.000 0.000 0.207 411 L C 2.774 179.392 176.870 -0.420 0.000 1.078 411 L CA 1.215 55.877 54.840 -0.296 0.000 0.749 411 L CB -0.603 41.309 42.059 -0.246 0.000 0.901 411 L HN 0.328 nan 8.230 nan 0.000 0.433 412 A N -0.787 121.656 122.820 -0.628 0.000 1.897 412 A HA -0.133 4.188 4.320 0.000 0.000 0.215 412 A C 1.347 178.348 177.584 -0.972 0.000 1.181 412 A CA 1.283 52.753 52.037 -0.945 0.000 0.620 412 A CB -0.383 17.955 19.000 -1.104 0.000 0.821 412 A HN 0.502 nan 8.150 nan 0.000 0.443 413 Y N -1.873 118.324 120.300 -0.171 0.000 2.707 413 Y HA 0.262 4.812 4.550 0.000 0.000 0.249 413 Y C 0.400 176.249 175.900 -0.085 0.000 1.166 413 Y CA -0.451 57.584 58.100 -0.109 0.000 1.184 413 Y CB -0.002 38.399 38.460 -0.099 0.000 1.240 413 Y HN 0.333 nan 8.280 nan 0.000 0.547 414 N N 1.011 119.697 118.700 -0.022 0.000 2.708 414 N HA -0.226 4.514 4.740 0.000 0.000 0.249 414 N C -0.917 174.627 175.510 0.056 0.000 1.097 414 N CA 0.863 53.970 53.050 0.095 0.000 0.710 414 N CB -0.859 37.788 38.487 0.267 0.000 1.032 414 N HN 0.413 nan 8.380 nan 0.000 0.551 415 K N 0.146 120.426 120.400 -0.200 0.000 2.235 415 K HA 0.450 4.770 4.320 0.000 0.000 0.266 415 K C -0.734 175.650 176.600 -0.360 0.000 0.980 415 K CA -0.364 55.864 56.287 -0.098 0.000 0.849 415 K CB 0.804 33.278 32.500 -0.043 0.000 1.098 415 K HN -0.039 nan 8.250 nan 0.000 0.445 416 F N 1.008 120.999 119.950 0.069 0.000 2.507 416 F HA 0.347 4.874 4.527 0.000 0.000 0.325 416 F C 0.545 176.408 175.800 0.105 0.000 1.116 416 F CA -0.649 57.397 58.000 0.078 0.000 0.930 416 F CB 1.971 41.048 39.000 0.130 0.000 1.146 416 F HN 0.484 nan 8.300 nan 0.000 0.447 417 S N 1.969 117.796 115.700 0.212 0.000 2.740 417 S HA 0.511 4.981 4.470 0.000 0.000 0.300 417 S C 0.386 175.099 174.600 0.188 0.000 1.147 417 S CA -0.681 57.619 58.200 0.166 0.000 0.871 417 S CB 1.358 64.613 63.200 0.093 0.000 1.173 417 S HN 0.516 nan 8.310 nan 0.000 0.510 418 I N 1.235 121.907 120.570 0.170 0.000 2.454 418 I HA -0.031 4.139 4.170 0.000 0.000 0.254 418 I C 1.944 178.197 176.117 0.227 0.000 1.156 418 I CA 1.564 63.004 61.300 0.233 0.000 1.433 418 I CB -0.514 37.612 38.000 0.210 0.000 1.082 418 I HN 0.589 nan 8.210 nan 0.000 0.432 419 K N 0.071 120.548 120.400 0.129 0.000 2.211 419 K HA 0.024 4.344 4.320 0.000 0.000 0.203 419 K C 2.148 178.838 176.600 0.149 0.000 1.050 419 K CA 1.176 57.512 56.287 0.082 0.000 0.945 419 K CB -0.497 32.030 32.500 0.044 0.000 0.732 419 K HN 0.330 nan 8.250 nan 0.000 0.451 420 S N 1.573 117.369 115.700 0.159 0.000 2.406 420 S HA -0.090 4.380 4.470 0.000 0.000 0.228 420 S C 1.307 176.107 174.600 0.334 0.000 1.020 420 S CA 1.015 59.315 58.200 0.166 0.000 0.965 420 S CB -0.061 63.179 63.200 0.067 0.000 0.798 420 S HN 0.269 nan 8.310 nan 0.000 0.488 421 D N 1.182 121.809 120.400 0.378 0.000 2.183 421 D HA -0.001 4.639 4.640 0.000 0.000 0.203 421 D C 1.987 178.650 176.300 0.605 0.000 0.969 421 D CA 0.560 54.858 54.000 0.497 0.000 0.842 421 D CB -0.215 40.892 40.800 0.512 0.000 0.957 421 D HN 0.193 nan 8.370 nan 0.000 0.484 422 V N 1.021 121.141 119.914 0.343 0.000 2.343 422 V HA -0.196 3.924 4.120 0.000 0.000 0.247 422 V C 2.201 178.479 176.094 0.307 0.000 1.051 422 V CA 1.211 63.525 62.300 0.023 0.000 1.036 422 V CB -0.420 31.234 31.823 -0.282 0.000 0.654 422 V HN 0.387 nan 8.190 nan 0.000 0.451 423 W N 1.226 122.652 121.300 0.210 0.000 2.354 423 W HA -0.236 4.425 4.660 0.000 0.000 0.315 423 W C 2.483 179.270 176.519 0.447 0.000 1.206 423 W CA 2.438 59.985 57.345 0.336 0.000 1.290 423 W CB -0.533 29.067 29.460 0.233 0.000 1.152 423 W HN 0.291 nan 8.180 nan 0.000 0.489 424 A N 0.126 123.386 122.820 0.734 0.000 1.933 424 A HA -0.236 4.084 4.320 0.000 0.000 0.218 424 A C 1.926 179.835 177.584 0.542 0.000 1.175 424 A CA 1.600 54.034 52.037 0.662 0.000 0.628 424 A CB -1.601 17.747 19.000 0.579 0.000 0.814 424 A HN 0.393 nan 8.150 nan 0.000 0.444 425 F N 1.273 121.448 119.950 0.374 0.000 2.161 425 F HA -0.057 4.470 4.527 0.000 0.000 0.300 425 F C 2.216 178.133 175.800 0.195 0.000 1.089 425 F CA 1.447 59.622 58.000 0.292 0.000 1.282 425 F CB -0.581 38.661 39.000 0.404 0.000 1.010 425 F HN 0.198 nan 8.300 nan 0.000 0.485 426 G N 0.001 108.925 108.800 0.206 0.000 2.421 426 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 426 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 426 G C 1.721 176.716 174.900 0.159 0.000 1.171 426 G CA 1.186 46.208 45.100 -0.129 0.000 0.775 426 G HN 0.335 nan 8.290 nan 0.000 0.543 427 V N 0.816 120.999 119.914 0.449 0.000 2.407 427 V HA -0.131 3.989 4.120 0.000 0.000 0.248 427 V C 2.674 178.920 176.094 0.253 0.000 1.055 427 V CA 1.524 64.019 62.300 0.324 0.000 1.049 427 V CB -0.470 31.375 31.823 0.037 0.000 0.662 427 V HN 0.341 nan 8.190 nan 0.000 0.455 428 L N -0.333 121.012 121.223 0.205 0.000 2.083 428 L HA -0.129 4.212 4.340 0.000 0.000 0.209 428 L C 2.151 178.982 176.870 -0.065 0.000 1.083 428 L CA 1.778 56.688 54.840 0.117 0.000 0.752 428 L CB -0.674 41.382 42.059 -0.005 0.000 0.899 428 L HN 0.206 nan 8.230 nan 0.000 0.433 429 L N -2.280 118.802 121.223 -0.235 0.000 2.083 429 L HA -0.250 4.090 4.340 0.000 0.000 0.209 429 L C 2.385 179.247 176.870 -0.014 0.000 1.083 429 L CA 1.629 56.330 54.840 -0.231 0.000 0.752 429 L CB -0.628 41.287 42.059 -0.241 0.000 0.899 429 L HN 0.491 nan 8.230 nan 0.000 0.433 430 W N 1.361 122.629 121.300 -0.054 0.000 2.363 430 W HA -0.182 4.478 4.660 0.000 0.000 0.296 430 W C 2.429 178.938 176.519 -0.018 0.000 1.212 430 W CA 1.537 58.888 57.345 0.011 0.000 1.260 430 W CB 0.082 29.598 29.460 0.092 0.000 1.131 430 W HN 0.115 nan 8.180 nan 0.000 0.530 431 E N -0.007 120.356 120.200 0.272 0.000 2.077 431 E HA -0.241 4.109 4.350 0.000 0.000 0.193 431 E C 2.100 178.663 176.600 -0.062 0.000 0.989 431 E CA 1.719 58.219 56.400 0.166 0.000 0.800 431 E CB -0.537 29.331 29.700 0.281 0.000 0.746 431 E HN 0.358 nan 8.360 nan 0.000 0.452 432 I N 1.419 121.926 120.570 -0.106 0.000 2.179 432 I HA -0.264 3.906 4.170 0.000 0.000 0.242 432 I C 2.595 178.477 176.117 -0.393 0.000 1.088 432 I CA 1.058 62.223 61.300 -0.225 0.000 1.357 432 I CB -0.328 37.545 38.000 -0.212 0.000 1.051 432 I HN 0.070 nan 8.210 nan 0.000 0.409 433 A N 0.345 122.964 122.820 -0.334 0.000 2.019 433 A HA -0.196 4.124 4.320 0.000 0.000 0.219 433 A C 2.215 179.546 177.584 -0.420 0.000 1.164 433 A CA 2.186 54.004 52.037 -0.365 0.000 0.644 433 A CB -0.984 17.854 19.000 -0.270 0.000 0.805 433 A HN 0.544 nan 8.150 nan 0.000 0.449 434 T N -6.715 107.547 114.554 -0.486 0.000 3.122 434 T HA 0.230 4.581 4.350 0.000 0.000 0.250 434 T C 0.242 174.884 174.700 -0.097 0.000 1.067 434 T CA 0.164 62.025 62.100 -0.398 0.000 0.966 434 T CB -0.643 67.760 68.868 -0.775 0.000 1.002 434 T HN 0.513 nan 8.240 nan 0.000 0.542 435 Y N 1.054 121.266 120.300 -0.147 0.000 3.389 435 Y HA -0.103 4.447 4.550 0.000 0.000 0.213 435 Y C 1.369 177.252 175.900 -0.029 0.000 1.272 435 Y CA 0.874 58.930 58.100 -0.072 0.000 1.444 435 Y CB -1.939 36.477 38.460 -0.073 0.000 1.445 435 Y HN 0.744 nan 8.280 nan 0.000 0.583 436 G N -0.808 108.024 108.800 0.053 0.000 2.142 436 G HA2 -0.299 3.661 3.960 0.000 0.000 0.225 436 G HA3 -0.299 3.661 3.960 0.000 0.000 0.225 436 G C 0.248 175.240 174.900 0.153 0.000 1.015 436 G CA -0.015 45.160 45.100 0.125 0.000 0.716 436 G HN 0.407 nan 8.290 nan 0.000 0.508 437 M N 0.802 120.468 119.600 0.109 0.000 2.228 437 M HA 0.374 4.854 4.480 0.000 0.000 0.326 437 M C 0.912 177.440 176.300 0.379 0.000 1.122 437 M CA 0.061 55.475 55.300 0.189 0.000 1.161 437 M CB 0.770 33.425 32.600 0.091 0.000 1.437 437 M HN 0.163 nan 8.290 nan 0.000 0.465 438 S N 2.401 118.305 115.700 0.340 0.000 2.548 438 S HA 0.305 4.775 4.470 0.000 0.000 0.277 438 S C -2.255 172.485 174.600 0.233 0.000 1.315 438 S CA -1.131 57.247 58.200 0.297 0.000 1.050 438 S CB 0.303 63.636 63.200 0.222 0.000 0.918 438 S HN 0.355 nan 8.310 nan 0.000 0.497 439 P HA 0.088 nan 4.420 nan 0.000 0.271 439 P C -0.698 176.409 177.300 -0.321 0.000 1.233 439 P CA -0.249 62.500 63.100 -0.585 0.000 0.789 439 P CB -0.042 31.229 31.700 -0.716 0.000 0.951 440 Y N -1.640 118.324 120.300 -0.560 0.000 2.967 440 Y HA -0.184 4.366 4.550 0.000 0.000 0.208 440 Y C -1.444 174.384 175.900 -0.119 0.000 1.214 440 Y CA -0.424 57.514 58.100 -0.269 0.000 0.915 440 Y CB -2.314 36.019 38.460 -0.212 0.000 1.218 440 Y HN 0.341 nan 8.280 nan 0.000 0.472 441 P HA 0.111 nan 4.420 nan 0.000 0.263 441 P C 1.229 178.574 177.300 0.076 0.000 1.195 441 P CA 1.630 64.785 63.100 0.093 0.000 0.762 441 P CB 1.298 33.086 31.700 0.146 0.000 0.799 442 G N 3.419 112.259 108.800 0.067 0.000 2.234 442 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 442 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 442 G C 0.240 175.155 174.900 0.025 0.000 0.987 442 G CA -0.138 44.989 45.100 0.044 0.000 0.625 442 G HN 0.545 nan 8.290 nan 0.000 0.532 443 I N 3.381 123.969 120.570 0.029 0.000 2.379 443 I HA 0.202 4.372 4.170 0.000 0.000 0.290 443 I C 0.417 176.528 176.117 -0.010 0.000 1.063 443 I CA -0.563 60.735 61.300 -0.003 0.000 1.351 443 I CB 0.588 38.591 38.000 0.005 0.000 1.410 443 I HN 0.329 nan 8.210 nan 0.000 0.505 444 D N 7.312 127.700 120.400 -0.021 0.000 2.424 444 D HA -0.000 4.640 4.640 0.000 0.000 0.244 444 D C 1.093 177.374 176.300 -0.032 0.000 1.134 444 D CA -0.310 53.681 54.000 -0.015 0.000 0.881 444 D CB 1.549 42.342 40.800 -0.013 0.000 1.191 444 D HN 0.454 nan 8.370 nan 0.000 0.445 445 L N 2.218 123.430 121.223 -0.019 0.000 2.137 445 L HA -0.289 4.051 4.340 0.000 0.000 0.213 445 L C 2.616 179.471 176.870 -0.026 0.000 1.085 445 L CA 1.815 56.639 54.840 -0.026 0.000 0.760 445 L CB -0.829 41.234 42.059 0.006 0.000 0.893 445 L HN 0.534 nan 8.230 nan 0.000 0.434 446 S N -0.882 114.807 115.700 -0.018 0.000 2.469 446 S HA -0.205 4.265 4.470 0.000 0.000 0.238 446 S C 1.650 176.244 174.600 -0.009 0.000 0.998 446 S CA 0.970 59.162 58.200 -0.013 0.000 0.957 446 S CB -0.187 63.006 63.200 -0.012 0.000 0.764 446 S HN 0.598 nan 8.310 nan 0.000 0.514 447 Q N -0.152 119.631 119.800 -0.028 0.000 2.246 447 Q HA 0.296 4.636 4.340 0.000 0.000 0.222 447 Q C 1.709 177.677 176.000 -0.053 0.000 0.851 447 Q CA 0.059 55.842 55.803 -0.032 0.000 0.945 447 Q CB 0.276 28.982 28.738 -0.053 0.000 1.122 447 Q HN 0.405 nan 8.270 nan 0.000 0.508 448 V N 0.673 120.534 119.914 -0.088 0.000 2.282 448 V HA -0.335 3.785 4.120 0.000 0.000 0.249 448 V C 1.921 177.971 176.094 -0.073 0.000 1.057 448 V CA 2.238 64.433 62.300 -0.175 0.000 1.032 448 V CB -0.626 31.015 31.823 -0.303 0.000 0.645 448 V HN 0.420 nan 8.190 nan 0.000 0.447 449 Y N 1.149 121.391 120.300 -0.098 0.000 2.097 449 Y HA -0.281 4.270 4.550 0.000 0.000 0.282 449 Y C 2.579 178.495 175.900 0.026 0.000 1.152 449 Y CA 2.271 60.350 58.100 -0.035 0.000 1.136 449 Y CB -0.361 38.072 38.460 -0.045 0.000 0.975 449 Y HN 0.366 nan 8.280 nan 0.000 0.498 450 E N -0.095 120.095 120.200 -0.017 0.000 2.118 450 E HA -0.229 4.121 4.350 0.000 0.000 0.195 450 E C 2.243 178.777 176.600 -0.111 0.000 0.992 450 E CA 1.497 57.847 56.400 -0.084 0.000 0.804 450 E CB -0.328 29.368 29.700 -0.007 0.000 0.741 450 E HN 0.494 nan 8.360 nan 0.000 0.458 451 L N 0.455 121.637 121.223 -0.069 0.000 2.046 451 L HA -0.188 4.152 4.340 0.000 0.000 0.208 451 L C 2.339 179.254 176.870 0.075 0.000 1.077 451 L CA 0.844 55.678 54.840 -0.010 0.000 0.747 451 L CB -0.273 41.763 42.059 -0.039 0.000 0.896 451 L HN 0.199 nan 8.230 nan 0.000 0.432 452 L N -0.747 120.501 121.223 0.043 0.000 2.141 452 L HA -0.178 4.162 4.340 0.000 0.000 0.209 452 L C 2.440 179.334 176.870 0.041 0.000 1.094 452 L CA 1.048 55.983 54.840 0.159 0.000 0.763 452 L CB -0.459 41.732 42.059 0.219 0.000 0.908 452 L HN 0.313 nan 8.230 nan 0.000 0.437 453 E N 0.329 120.382 120.200 -0.245 0.000 2.047 453 E HA -0.160 4.190 4.350 0.000 0.000 0.191 453 E C 1.468 177.835 176.600 -0.389 0.000 0.987 453 E CA 0.808 56.855 56.400 -0.588 0.000 0.799 453 E CB 0.094 29.490 29.700 -0.507 0.000 0.752 453 E HN 0.305 nan 8.360 nan 0.000 0.449 454 K N 1.165 121.451 120.400 -0.189 0.000 2.611 454 K HA -0.074 4.246 4.320 0.000 0.000 0.193 454 K C -0.135 176.440 176.600 -0.040 0.000 1.026 454 K CA 0.538 56.762 56.287 -0.106 0.000 1.063 454 K CB -0.139 32.332 32.500 -0.047 0.000 0.839 454 K HN 0.136 nan 8.250 nan 0.000 0.505 455 D N -0.442 119.933 120.400 -0.042 0.000 2.907 455 D HA -0.242 4.398 4.640 0.000 0.000 0.226 455 D C -0.772 175.582 176.300 0.091 0.000 1.141 455 D CA 0.428 54.448 54.000 0.033 0.000 0.779 455 D CB -1.729 39.072 40.800 0.002 0.000 1.095 455 D HN 0.415 nan 8.370 nan 0.000 0.430 456 Y N 0.869 121.187 120.300 0.031 0.000 2.304 456 Y HA 0.634 5.184 4.550 0.000 0.000 0.327 456 Y C 0.192 176.133 175.900 0.069 0.000 1.209 456 Y CA -0.006 58.121 58.100 0.045 0.000 1.299 456 Y CB 0.647 39.127 38.460 0.032 0.000 1.249 456 Y HN -0.005 nan 8.280 nan 0.000 0.519 457 R N 5.211 125.125 120.500 -0.977 0.000 2.680 457 R HA 0.301 4.641 4.340 0.000 0.000 0.269 457 R C -1.068 174.688 176.300 -0.906 0.000 1.026 457 R CA -1.051 54.647 56.100 -0.670 0.000 0.889 457 R CB 1.710 31.889 30.300 -0.202 0.000 1.241 457 R HN 0.868 nan 8.270 nan 0.000 0.463 458 M N 2.436 121.595 119.600 -0.734 0.000 2.252 458 M HA -0.004 4.476 4.480 0.000 0.000 0.329 458 M C 1.176 177.477 176.300 0.001 0.000 1.101 458 M CA 0.474 55.475 55.300 -0.498 0.000 1.117 458 M CB 0.259 32.293 32.600 -0.944 0.000 1.563 458 M HN 0.394 nan 8.290 nan 0.000 0.445 459 E N 3.218 123.470 120.200 0.087 0.000 2.392 459 E HA 0.129 4.480 4.350 0.000 0.000 0.256 459 E C -0.466 176.189 176.600 0.090 0.000 1.145 459 E CA -0.485 55.980 56.400 0.108 0.000 0.929 459 E CB 0.387 30.122 29.700 0.058 0.000 0.998 459 E HN 0.602 nan 8.360 nan 0.000 0.442 460 R N 1.387 121.590 120.500 -0.495 0.000 2.401 460 R HA 0.181 4.521 4.340 0.000 0.000 0.299 460 R C -2.027 174.123 176.300 -0.250 0.000 1.064 460 R CA -1.200 54.412 56.100 -0.814 0.000 1.000 460 R CB -0.108 29.422 30.300 -1.282 0.000 0.973 460 R HN 0.303 nan 8.270 nan 0.000 0.438 461 P HA -0.072 nan 4.420 nan 0.000 0.270 461 P C -1.064 176.149 177.300 -0.145 0.000 1.223 461 P CA -0.147 62.843 63.100 -0.183 0.000 0.785 461 P CB 0.509 31.988 31.700 -0.368 0.000 0.923 462 E N 1.071 121.205 120.200 -0.110 0.000 2.417 462 E HA 0.210 4.560 4.350 0.000 0.000 0.261 462 E C 0.953 177.516 176.600 -0.061 0.000 1.000 462 E CA 0.655 57.011 56.400 -0.073 0.000 0.919 462 E CB -0.623 29.048 29.700 -0.049 0.000 0.955 462 E HN 0.728 nan 8.360 nan 0.000 0.455 463 G N 3.378 112.148 108.800 -0.050 0.000 2.179 463 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 463 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 463 G C 0.242 175.123 174.900 -0.031 0.000 0.977 463 G CA 0.087 45.170 45.100 -0.028 0.000 0.641 463 G HN 0.721 nan 8.290 nan 0.000 0.533 464 C N 3.815 123.080 119.300 -0.058 0.000 2.464 464 C HA 0.596 5.056 4.460 0.000 0.000 0.370 464 C C -0.947 174.034 174.990 -0.015 0.000 1.267 464 C CA -1.954 57.039 59.018 -0.041 0.000 1.781 464 C CB 0.067 27.772 27.740 -0.059 0.000 2.431 464 C HN 0.457 nan 8.230 nan 0.000 0.556 465 P HA 0.020 nan 4.420 nan 0.000 0.266 465 P C 0.504 177.824 177.300 0.033 0.000 1.195 465 P CA 0.600 63.708 63.100 0.014 0.000 0.768 465 P CB 0.501 32.212 31.700 0.019 0.000 0.838 466 E N 2.590 122.806 120.200 0.026 0.000 2.085 466 E HA -0.269 4.081 4.350 0.000 0.000 0.194 466 E C 1.689 178.321 176.600 0.052 0.000 0.994 466 E CA 1.498 57.934 56.400 0.059 0.000 0.801 466 E CB -0.049 29.672 29.700 0.034 0.000 0.743 466 E HN 0.270 nan 8.360 nan 0.000 0.453 467 K N -0.032 120.369 120.400 0.002 0.000 2.044 467 K HA -0.167 4.153 4.320 0.000 0.000 0.210 467 K C 2.001 178.559 176.600 -0.071 0.000 1.049 467 K CA 1.684 57.943 56.287 -0.046 0.000 0.927 467 K CB -0.252 32.208 32.500 -0.067 0.000 0.713 467 K HN 0.041 nan 8.250 nan 0.000 0.443 468 V N 0.018 119.912 119.914 -0.034 0.000 2.343 468 V HA -0.244 3.876 4.120 0.000 0.000 0.247 468 V C 1.999 178.098 176.094 0.007 0.000 1.051 468 V CA 1.895 64.186 62.300 -0.016 0.000 1.036 468 V CB -0.645 31.226 31.823 0.079 0.000 0.654 468 V HN 0.355 nan 8.190 nan 0.000 0.451 469 Y N 1.350 121.605 120.300 -0.076 0.000 2.224 469 Y HA -0.204 4.346 4.550 0.000 0.000 0.289 469 Y C 2.473 178.292 175.900 -0.136 0.000 1.146 469 Y CA 1.854 59.900 58.100 -0.090 0.000 1.182 469 Y CB -0.218 38.215 38.460 -0.046 0.000 0.983 469 Y HN 0.400 nan 8.280 nan 0.000 0.524 470 E N -0.110 119.998 120.200 -0.154 0.000 2.110 470 E HA -0.218 4.133 4.350 0.000 0.000 0.193 470 E C 2.192 178.618 176.600 -0.290 0.000 0.988 470 E CA 1.285 57.549 56.400 -0.227 0.000 0.804 470 E CB -0.315 29.322 29.700 -0.104 0.000 0.745 470 E HN 0.491 nan 8.360 nan 0.000 0.458 471 L N 0.407 121.480 121.223 -0.250 0.000 2.109 471 L HA -0.106 4.235 4.340 0.000 0.000 0.207 471 L C 2.442 179.105 176.870 -0.345 0.000 1.086 471 L CA 0.719 55.417 54.840 -0.238 0.000 0.760 471 L CB -0.023 41.921 42.059 -0.192 0.000 0.910 471 L HN 0.220 nan 8.230 nan 0.000 0.437 472 M N -0.988 118.333 119.600 -0.464 0.000 2.080 472 M HA -0.236 4.244 4.480 0.000 0.000 0.260 472 M C 2.317 177.852 176.300 -1.275 0.000 1.068 472 M CA 1.658 56.451 55.300 -0.846 0.000 1.109 472 M CB -0.146 31.998 32.600 -0.760 0.000 1.342 472 M HN 0.126 nan 8.290 nan 0.000 0.405 473 R N 0.045 119.966 120.500 -0.965 0.000 2.120 473 R HA -0.046 4.294 4.340 0.000 0.000 0.234 473 R C 2.117 178.170 176.300 -0.412 0.000 1.123 473 R CA 1.499 57.202 56.100 -0.661 0.000 0.975 473 R CB -1.212 28.767 30.300 -0.536 0.000 0.866 473 R HN 0.520 nan 8.270 nan 0.000 0.446 474 A N 0.253 122.852 122.820 -0.367 0.000 1.930 474 A HA -0.154 4.166 4.320 0.000 0.000 0.217 474 A C 2.535 179.986 177.584 -0.221 0.000 1.175 474 A CA 1.445 53.349 52.037 -0.221 0.000 0.627 474 A CB -0.798 18.089 19.000 -0.188 0.000 0.815 474 A HN 0.393 nan 8.150 nan 0.000 0.443 475 C N -2.120 116.953 119.300 -0.377 0.000 2.419 475 C HA -0.109 4.351 4.460 0.000 0.000 0.281 475 C C 1.474 176.312 174.990 -0.253 0.000 1.336 475 C CA -0.009 58.807 59.018 -0.336 0.000 1.770 475 C CB -1.438 26.021 27.740 -0.469 0.000 1.929 475 C HN 0.811 nan 8.230 nan 0.000 0.509 476 W N 0.783 121.833 121.300 -0.416 0.000 3.269 476 W HA 0.296 4.956 4.660 0.000 0.000 0.413 476 W C 0.469 176.933 176.519 -0.090 0.000 1.057 476 W CA -0.611 56.284 57.345 -0.751 0.000 1.953 476 W CB -1.164 27.661 29.460 -1.058 0.000 1.053 476 W HN 0.392 nan 8.180 nan 0.000 0.753 477 Q N 0.358 120.296 119.800 0.231 0.000 2.330 477 Q HA -0.125 4.215 4.340 0.000 0.000 0.279 477 Q C 1.485 177.758 176.000 0.455 0.000 1.024 477 Q CA 0.219 56.188 55.803 0.277 0.000 0.900 477 Q CB 1.042 29.875 28.738 0.159 0.000 1.221 477 Q HN 0.368 nan 8.270 nan 0.000 0.396 478 W N 4.015 125.474 121.300 0.265 0.000 2.338 478 W HA -0.178 4.482 4.660 0.000 0.000 0.304 478 W C 0.324 176.931 176.519 0.147 0.000 1.212 478 W CA 1.011 58.488 57.345 0.221 0.000 1.264 478 W CB 0.264 29.796 29.460 0.120 0.000 1.142 478 W HN 0.562 nan 8.180 nan 0.000 0.512 479 N N 1.703 120.553 118.700 0.250 0.000 2.411 479 N HA 0.048 4.788 4.740 0.000 0.000 0.259 479 N C -1.390 174.157 175.510 0.061 0.000 1.103 479 N CA -1.785 51.336 53.050 0.117 0.000 0.954 479 N CB 1.197 39.783 38.487 0.166 0.000 1.085 479 N HN -0.086 nan 8.380 nan 0.000 0.485 480 P HA -0.164 nan 4.420 nan 0.000 0.217 480 P C 0.810 178.125 177.300 0.025 0.000 1.148 480 P CA 1.253 64.360 63.100 0.013 0.000 0.828 480 P CB 0.105 31.786 31.700 -0.031 0.000 0.783 481 S N -1.518 114.196 115.700 0.024 0.000 2.515 481 S HA -0.052 4.418 4.470 0.000 0.000 0.231 481 S C 1.465 176.078 174.600 0.021 0.000 0.987 481 S CA 0.650 58.861 58.200 0.019 0.000 0.936 481 S CB -0.761 62.451 63.200 0.020 0.000 0.766 481 S HN 0.044 nan 8.310 nan 0.000 0.528 482 D N 1.544 121.967 120.400 0.038 0.000 2.333 482 D HA 0.110 4.751 4.640 0.000 0.000 0.208 482 D C 0.568 176.876 176.300 0.014 0.000 0.984 482 D CA 0.255 54.276 54.000 0.035 0.000 0.873 482 D CB 0.050 40.889 40.800 0.065 0.000 0.935 482 D HN 0.487 nan 8.370 nan 0.000 0.521 483 R N 1.961 122.470 120.500 0.016 0.000 2.543 483 R HA 0.200 4.540 4.340 0.000 0.000 0.277 483 R C -2.057 174.199 176.300 -0.073 0.000 1.074 483 R CA -1.158 54.930 56.100 -0.020 0.000 1.076 483 R CB 0.205 30.513 30.300 0.014 0.000 0.993 483 R HN 0.058 nan 8.270 nan 0.000 0.459 484 P HA -0.028 nan 4.420 nan 0.000 0.274 484 P C -0.534 176.645 177.300 -0.200 0.000 1.260 484 P CA -0.306 62.714 63.100 -0.134 0.000 0.793 484 P CB 0.670 32.286 31.700 -0.139 0.000 1.048 485 S N -0.941 114.663 115.700 -0.160 0.000 2.672 485 S HA 0.311 4.782 4.470 0.000 0.000 0.276 485 S C 0.924 175.392 174.600 -0.220 0.000 1.207 485 S CA -0.447 57.654 58.200 -0.165 0.000 1.002 485 S CB 0.131 63.307 63.200 -0.041 0.000 0.998 485 S HN 0.217 nan 8.310 nan 0.000 0.542 486 F N 0.617 120.531 119.950 -0.060 0.000 2.407 486 F HA 0.140 4.667 4.527 0.000 0.000 0.299 486 F C 2.605 178.390 175.800 -0.025 0.000 1.097 486 F CA 0.875 58.811 58.000 -0.107 0.000 1.422 486 F CB -0.904 38.012 39.000 -0.139 0.000 1.067 486 F HN 0.787 nan 8.300 nan 0.000 0.539 487 A N 0.023 122.934 122.820 0.152 0.000 1.898 487 A HA -0.171 4.149 4.320 0.000 0.000 0.216 487 A C 2.139 179.797 177.584 0.123 0.000 1.181 487 A CA 1.648 53.771 52.037 0.144 0.000 0.620 487 A CB -0.609 18.450 19.000 0.097 0.000 0.819 487 A HN 0.398 nan 8.150 nan 0.000 0.442 488 E N -0.256 119.974 120.200 0.050 0.000 2.072 488 E HA -0.112 4.238 4.350 0.000 0.000 0.191 488 E C 1.884 178.493 176.600 0.015 0.000 0.985 488 E CA 1.122 57.530 56.400 0.013 0.000 0.801 488 E CB -0.278 29.404 29.700 -0.030 0.000 0.750 488 E HN 0.682 nan 8.360 nan 0.000 0.452 489 I N 0.928 121.508 120.570 0.017 0.000 2.142 489 I HA -0.301 3.869 4.170 0.000 0.000 0.240 489 I C 2.753 179.014 176.117 0.241 0.000 1.078 489 I CA 1.309 62.652 61.300 0.072 0.000 1.343 489 I CB -0.477 37.499 38.000 -0.040 0.000 1.046 489 I HN 0.268 nan 8.210 nan 0.000 0.405 490 H N 0.863 120.022 119.070 0.148 0.000 2.352 490 H HA -0.268 4.289 4.556 0.000 0.000 0.299 490 H C 2.269 177.700 175.328 0.171 0.000 1.097 490 H CA 2.268 58.423 56.048 0.178 0.000 1.311 490 H CB 0.147 29.975 29.762 0.110 0.000 1.377 490 H HN 0.288 nan 8.280 nan 0.000 0.504 491 Q N 0.907 120.713 119.800 0.009 0.000 2.061 491 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 491 Q C 2.448 178.406 176.000 -0.071 0.000 0.984 491 Q CA 2.274 58.043 55.803 -0.057 0.000 0.846 491 Q CB -0.628 28.118 28.738 0.014 0.000 0.902 491 Q HN 0.514 nan 8.270 nan 0.000 0.421 492 A N -0.726 122.052 122.820 -0.071 0.000 1.908 492 A HA -0.145 4.175 4.320 0.000 0.000 0.218 492 A C 1.909 179.375 177.584 -0.196 0.000 1.181 492 A CA 1.538 53.477 52.037 -0.162 0.000 0.627 492 A CB -0.911 17.932 19.000 -0.260 0.000 0.818 492 A HN 0.490 nan 8.150 nan 0.000 0.445 493 F N -0.001 119.941 119.950 -0.012 0.000 2.206 493 F HA -0.048 4.479 4.527 0.000 0.000 0.298 493 F C 2.490 178.313 175.800 0.039 0.000 1.090 493 F CA 1.330 59.349 58.000 0.032 0.000 1.323 493 F CB -0.157 38.880 39.000 0.062 0.000 1.028 493 F HN 0.163 nan 8.300 nan 0.000 0.492 494 E N -0.014 120.229 120.200 0.071 0.000 2.058 494 E HA -0.161 4.190 4.350 0.000 0.000 0.194 494 E C 2.253 178.933 176.600 0.133 0.000 0.997 494 E CA 1.881 58.319 56.400 0.062 0.000 0.801 494 E CB -0.707 28.916 29.700 -0.128 0.000 0.746 494 E HN 0.296 nan 8.360 nan 0.000 0.450 495 T N 1.233 115.815 114.554 0.047 0.000 2.643 495 T HA -0.119 4.232 4.350 0.000 0.000 0.264 495 T C 2.081 176.806 174.700 0.042 0.000 1.045 495 T CA 1.467 63.583 62.100 0.026 0.000 1.155 495 T CB -0.228 68.628 68.868 -0.020 0.000 0.863 495 T HN 0.140 nan 8.240 nan 0.000 0.420 496 M N 0.103 119.725 119.600 0.037 0.000 2.195 496 M HA -0.079 4.401 4.480 0.000 0.000 0.260 496 M C 2.081 178.466 176.300 0.141 0.000 1.066 496 M CA 1.575 56.906 55.300 0.052 0.000 1.089 496 M CB -0.461 32.148 32.600 0.015 0.000 1.377 496 M HN 0.206 nan 8.290 nan 0.000 0.411 497 F N 1.364 121.364 119.950 0.083 0.000 2.146 497 F HA -0.211 4.316 4.527 0.000 0.000 0.298 497 F C 2.499 178.332 175.800 0.054 0.000 1.096 497 F CA 1.544 59.605 58.000 0.102 0.000 1.275 497 F CB -0.331 38.763 39.000 0.156 0.000 1.008 497 F HN 0.096 nan 8.300 nan 0.000 0.480 498 Q N 0.517 120.246 119.800 -0.120 0.000 2.123 498 Q HA -0.154 4.186 4.340 0.000 0.000 0.199 498 Q C 2.152 178.046 176.000 -0.177 0.000 0.966 498 Q CA 1.664 57.336 55.803 -0.219 0.000 0.845 498 Q CB -0.608 28.095 28.738 -0.058 0.000 0.907 498 Q HN 0.581 nan 8.270 nan 0.000 0.439 499 E N 0.486 120.629 120.200 -0.094 0.000 2.051 499 E HA -0.131 4.219 4.350 0.000 0.000 0.192 499 E C 2.130 178.676 176.600 -0.092 0.000 0.991 499 E CA 1.169 57.525 56.400 -0.073 0.000 0.799 499 E CB -0.057 29.619 29.700 -0.040 0.000 0.748 499 E HN 0.138 nan 8.360 nan 0.000 0.449 500 S N 0.181 115.825 115.700 -0.094 0.000 2.348 500 S HA -0.171 4.299 4.470 0.000 0.000 0.221 500 S C 2.144 176.655 174.600 -0.150 0.000 1.033 500 S CA 1.536 59.687 58.200 -0.083 0.000 1.010 500 S CB -0.165 63.024 63.200 -0.019 0.000 0.891 500 S HN 0.148 nan 8.310 nan 0.000 0.442 501 S N 1.711 117.231 115.700 -0.300 0.000 2.359 501 S HA -0.113 4.357 4.470 0.000 0.000 0.222 501 S C 1.794 176.283 174.600 -0.184 0.000 1.038 501 S CA 1.769 59.777 58.200 -0.320 0.000 1.051 501 S CB -0.700 62.179 63.200 -0.536 0.000 0.944 501 S HN 0.537 nan 8.310 nan 0.000 0.433 502 I N 1.254 121.726 120.570 -0.164 0.000 2.236 502 I HA -0.177 3.993 4.170 0.000 0.000 0.249 502 I C 1.392 177.464 176.117 -0.076 0.000 1.102 502 I CA 0.499 61.736 61.300 -0.104 0.000 1.365 502 I CB -0.498 37.451 38.000 -0.085 0.000 1.051 502 I HN 0.166 nan 8.210 nan 0.000 0.420 503 S N 0.000 115.657 115.700 -0.072 0.000 2.498 503 S HA 0.000 4.470 4.470 0.000 0.000 0.327 503 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 503 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 503 S HN 0.000 nan 8.310 nan 0.000 0.517