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 1f3m_1_D DATA FIRST_RESID 249 DATA SEQUENCE SDEEILEKLR SIVSVGDPKK KYTRFEKIGQ GASGTVYTAM DVATGQEVAI DATA SEQUENCE RQMNLQQQPK KELIINEILV MRENKNPNIV NYLDSYLVGD ELWVVMEYLA DATA SEQUENCE GGSLTDVVTE TCMDEGQIAA VCRECLQALE FLHSNQVIHR DIKSDNILLG DATA SEQUENCE MDGSVKLTDF GFCAQITPXX XXXXXXXGTP YWMAPEVVTR KAYGPKVDIW DATA SEQUENCE SLGIMAIEMI EGEPPYLNEN PLRALYLIAT NGTPELQNPE KLSAIFRDFL DATA SEQUENCE NRCLDMDVEK RGSAKELLQH QFLKIAKPLS SLTPLIAAAK EATK 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 249 S HA 0.000 nan 4.470 nan 0.000 0.327 249 S C 0.000 174.598 174.600 -0.003 0.000 1.055 249 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 249 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 250 D N 0.997 121.396 120.400 -0.002 0.000 2.354 250 D HA 0.005 4.644 4.640 -0.001 0.000 0.216 250 D C 1.340 177.642 176.300 0.003 0.000 0.970 250 D CA 1.500 55.500 54.000 0.000 0.000 0.905 250 D CB -0.378 40.423 40.800 0.001 0.000 0.903 250 D HN 0.826 nan 8.370 nan 0.000 0.508 251 E N -1.428 118.774 120.200 0.002 0.000 2.413 251 E HA 0.074 4.423 4.350 -0.001 0.000 0.203 251 E C 1.849 178.451 176.600 0.003 0.000 0.957 251 E CA 0.230 56.633 56.400 0.004 0.000 0.950 251 E CB 0.388 30.090 29.700 0.003 0.000 0.957 251 E HN 0.589 nan 8.360 nan 0.000 0.497 252 E N 1.549 121.750 120.200 0.001 0.000 2.170 252 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 252 E C 2.246 178.846 176.600 0.000 0.000 0.981 252 E CA 0.514 56.914 56.400 0.000 0.000 0.830 252 E CB 0.058 29.756 29.700 -0.002 0.000 0.775 252 E HN 0.335 nan 8.360 nan 0.000 0.470 253 I N -1.281 119.289 120.570 -0.000 0.000 2.394 253 I HA -0.189 3.981 4.170 -0.001 0.000 0.251 253 I C 1.942 178.062 176.117 0.006 0.000 1.136 253 I CA 1.044 62.344 61.300 -0.000 0.000 1.425 253 I CB -0.330 37.668 38.000 -0.003 0.000 1.079 253 I HN 0.035 nan 8.210 nan 0.000 0.425 254 L N 0.859 122.086 121.223 0.008 0.000 2.465 254 L HA -0.026 4.313 4.340 -0.001 0.000 0.224 254 L C 2.578 179.454 176.870 0.011 0.000 1.145 254 L CA 0.991 55.839 54.840 0.013 0.000 0.834 254 L CB -0.500 41.567 42.059 0.014 0.000 0.944 254 L HN 0.429 nan 8.230 nan 0.000 0.451 255 E N 0.517 120.721 120.200 0.007 0.000 2.102 255 E HA -0.195 4.155 4.350 -0.001 0.000 0.190 255 E C 2.099 178.703 176.600 0.006 0.000 0.971 255 E CA 0.373 56.776 56.400 0.006 0.000 0.821 255 E CB 0.317 30.019 29.700 0.004 0.000 0.777 255 E HN 0.076 nan 8.360 nan 0.000 0.460 256 K N 0.991 121.393 120.400 0.004 0.000 2.057 256 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 256 K C 2.041 178.643 176.600 0.004 0.000 1.049 256 K CA 1.177 57.465 56.287 0.002 0.000 0.931 256 K CB -0.447 32.052 32.500 -0.002 0.000 0.714 256 K HN 0.177 nan 8.250 nan 0.000 0.440 257 L N 0.381 121.610 121.223 0.010 0.000 2.042 257 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 257 L C 2.408 179.288 176.870 0.017 0.000 1.076 257 L CA 1.645 56.495 54.840 0.018 0.000 0.749 257 L CB -0.370 41.706 42.059 0.029 0.000 0.893 257 L HN 0.218 nan 8.230 nan 0.000 0.432 258 R N -0.243 120.265 120.500 0.014 0.000 2.159 258 R HA -0.134 4.205 4.340 -0.001 0.000 0.237 258 R C 2.302 178.607 176.300 0.009 0.000 1.131 258 R CA 1.577 57.684 56.100 0.012 0.000 0.982 258 R CB -0.463 29.844 30.300 0.011 0.000 0.868 258 R HN 0.477 nan 8.270 nan 0.000 0.453 259 S N -0.467 115.238 115.700 0.007 0.000 2.562 259 S HA 0.095 4.564 4.470 -0.001 0.000 0.221 259 S C 1.626 176.230 174.600 0.007 0.000 0.975 259 S CA 0.289 58.492 58.200 0.006 0.000 0.918 259 S CB 0.028 63.230 63.200 0.004 0.000 0.772 259 S HN 0.240 nan 8.310 nan 0.000 0.531 260 I N 0.229 120.803 120.570 0.007 0.000 3.673 260 I HA 0.193 4.362 4.170 -0.001 0.000 0.281 260 I C 0.335 176.461 176.117 0.015 0.000 1.182 260 I CA -0.135 61.171 61.300 0.010 0.000 1.391 260 I CB -0.001 37.998 38.000 -0.001 0.000 1.383 260 I HN 0.036 nan 8.210 nan 0.000 0.456 261 V N 2.113 122.031 119.914 0.008 0.000 2.928 261 V HA -0.093 4.026 4.120 -0.001 0.000 0.307 261 V C 0.666 176.720 176.094 -0.068 0.000 1.105 261 V CA 0.509 62.793 62.300 -0.027 0.000 1.223 261 V CB 0.755 32.575 31.823 -0.005 0.000 0.930 261 V HN 0.328 nan 8.190 nan 0.000 0.499 262 S N 2.440 118.021 115.700 -0.197 0.000 2.687 262 S HA 0.631 5.100 4.470 -0.001 0.000 0.283 262 S C -0.152 174.413 174.600 -0.058 0.000 1.170 262 S CA -0.530 57.578 58.200 -0.152 0.000 1.008 262 S CB 1.646 64.718 63.200 -0.213 0.000 1.026 262 S HN 0.884 nan 8.310 nan 0.000 0.541 263 V N 0.949 120.888 119.914 0.042 0.000 3.385 263 V HA 0.915 5.034 4.120 -0.001 0.000 0.301 263 V C 0.807 177.034 176.094 0.222 0.000 1.082 263 V CA 0.249 62.612 62.300 0.105 0.000 1.085 263 V CB -0.355 31.505 31.823 0.062 0.000 1.152 263 V HN 1.656 nan 8.190 nan 0.000 0.465 264 G N 0.502 109.393 108.800 0.152 0.000 2.619 264 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.686 264 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.686 264 G C -1.043 173.870 174.900 0.023 0.000 1.256 264 G CA -0.061 45.102 45.100 0.105 0.000 0.826 264 G HN 1.303 nan 8.290 nan 0.000 0.619 265 D N 1.578 121.923 120.400 -0.092 0.000 2.443 265 D HA 0.461 5.101 4.640 -0.001 0.000 0.221 265 D C -0.318 175.824 176.300 -0.263 0.000 1.097 265 D CA -1.958 51.934 54.000 -0.179 0.000 0.865 265 D CB 1.560 42.283 40.800 -0.129 0.000 1.034 265 D HN 0.104 nan 8.370 nan 0.000 0.511 266 P HA -0.165 nan 4.420 nan 0.000 0.220 266 P C 0.908 178.313 177.300 0.175 0.000 1.144 266 P CA 0.831 63.794 63.100 -0.227 0.000 0.800 266 P CB 0.510 31.987 31.700 -0.372 0.000 0.772 267 K N -0.228 120.159 120.400 -0.021 0.000 2.439 267 K HA -0.032 4.287 4.320 -0.001 0.000 0.197 267 K C 2.031 178.657 176.600 0.043 0.000 1.041 267 K CA 0.884 57.186 56.287 0.026 0.000 0.970 267 K CB 0.044 32.467 32.500 -0.129 0.000 0.773 267 K HN 0.186 nan 8.250 nan 0.000 0.479 268 K N -0.175 120.210 120.400 -0.024 0.000 2.262 268 K HA 0.071 4.391 4.320 -0.001 0.000 0.200 268 K C 1.539 178.086 176.600 -0.088 0.000 1.058 268 K CA 0.351 56.612 56.287 -0.045 0.000 0.974 268 K CB 0.335 32.791 32.500 -0.073 0.000 0.910 268 K HN -0.082 nan 8.250 nan 0.000 0.484 269 K N 0.129 120.401 120.400 -0.213 0.000 2.365 269 K HA -0.023 4.297 4.320 -0.001 0.000 0.199 269 K C -0.140 176.068 176.600 -0.653 0.000 1.045 269 K CA 0.966 56.966 56.287 -0.478 0.000 0.962 269 K CB 0.167 32.224 32.500 -0.738 0.000 0.759 269 K HN 0.075 nan 8.250 nan 0.000 0.469 270 Y N -0.520 119.811 120.300 0.052 0.000 2.499 270 Y HA 0.290 4.840 4.550 -0.001 0.000 0.347 270 Y C 0.243 176.217 175.900 0.124 0.000 0.987 270 Y CA -1.050 57.051 58.100 0.002 0.000 1.044 270 Y CB 2.270 40.643 38.460 -0.145 0.000 1.245 270 Y HN -0.259 nan 8.280 nan 0.000 0.461 271 T N 0.446 115.080 114.554 0.133 0.000 2.864 271 T HA 0.468 4.818 4.350 -0.001 0.000 0.289 271 T C -0.601 174.136 174.700 0.062 0.000 1.082 271 T CA -1.380 60.825 62.100 0.175 0.000 1.009 271 T CB 1.451 70.380 68.868 0.102 0.000 1.234 271 T HN 0.615 nan 8.240 nan 0.000 0.526 272 R N -0.199 120.391 120.500 0.151 0.000 3.333 272 R HA -0.135 4.204 4.340 -0.001 0.000 0.256 272 R C -0.997 175.346 176.300 0.071 0.000 1.010 272 R CA -0.094 56.064 56.100 0.097 0.000 0.680 272 R CB -1.990 28.326 30.300 0.027 0.000 1.102 272 R HN 0.400 nan 8.270 nan 0.000 0.440 273 F N 0.935 120.890 119.950 0.009 0.000 2.553 273 F HA 0.072 4.599 4.527 -0.001 0.000 0.356 273 F C 1.173 177.025 175.800 0.086 0.000 1.142 273 F CA 0.644 58.651 58.000 0.012 0.000 1.322 273 F CB 0.468 39.412 39.000 -0.094 0.000 1.126 273 F HN 0.104 nan 8.300 nan 0.000 0.599 274 E N 2.310 122.687 120.200 0.294 0.000 2.334 274 E HA 0.106 4.456 4.350 -0.001 0.000 0.280 274 E C -1.099 175.534 176.600 0.055 0.000 0.899 274 E CA -0.817 55.680 56.400 0.163 0.000 0.813 274 E CB 1.041 30.746 29.700 0.009 0.000 1.318 274 E HN 0.511 nan 8.360 nan 0.000 0.399 275 K N 5.627 125.972 120.400 -0.091 0.000 2.419 275 K HA 0.048 4.367 4.320 -0.001 0.000 0.282 275 K C 0.719 177.121 176.600 -0.331 0.000 1.056 275 K CA -0.037 55.898 56.287 -0.587 0.000 1.035 275 K CB 0.380 32.565 32.500 -0.526 0.000 0.921 275 K HN 0.502 nan 8.250 nan 0.000 0.472 276 I N 2.652 123.019 120.570 -0.340 0.000 2.556 276 I HA 0.134 4.304 4.170 -0.001 0.000 0.251 276 I C 1.263 177.274 176.117 -0.177 0.000 1.105 276 I CA 0.832 62.008 61.300 -0.206 0.000 1.436 276 I CB -0.545 37.349 38.000 -0.177 0.000 1.139 276 I HN 0.781 nan 8.210 nan 0.000 0.438 277 G N 0.794 109.466 108.800 -0.215 0.000 2.645 277 G HA2 0.622 4.582 3.960 -0.001 0.000 0.292 277 G HA3 0.622 4.582 3.960 -0.001 0.000 0.292 277 G C -1.620 173.173 174.900 -0.178 0.000 1.415 277 G CA -0.359 44.645 45.100 -0.160 0.000 0.785 277 G HN 0.216 nan 8.290 nan 0.000 0.483 278 Q N -0.831 118.898 119.800 -0.119 0.000 2.313 278 Q HA 0.665 5.004 4.340 -0.001 0.000 0.260 278 Q C -0.612 175.356 176.000 -0.054 0.000 0.972 278 Q CA -0.841 54.904 55.803 -0.096 0.000 0.886 278 Q CB 1.912 30.594 28.738 -0.094 0.000 1.373 278 Q HN 1.477 nan 8.270 nan 0.000 0.416 279 G N 0.520 109.299 108.800 -0.035 0.000 2.650 279 G HA2 0.553 4.513 3.960 -0.001 0.000 0.310 279 G HA3 0.553 4.513 3.960 -0.001 0.000 0.310 279 G C 0.017 174.927 174.900 0.017 0.000 1.270 279 G CA -0.261 44.833 45.100 -0.010 0.000 0.810 279 G HN 0.695 nan 8.290 nan 0.000 0.493 280 A N -0.351 122.490 122.820 0.035 0.000 2.024 280 A HA 0.105 4.425 4.320 -0.001 0.000 0.220 280 A C 2.289 179.938 177.584 0.109 0.000 1.164 280 A CA 2.628 54.702 52.037 0.063 0.000 0.643 280 A CB -0.563 18.476 19.000 0.065 0.000 0.806 280 A HN 0.749 nan 8.150 nan 0.000 0.451 281 S N -1.291 114.478 115.700 0.115 0.000 2.561 281 S HA 0.410 4.880 4.470 -0.001 0.000 0.225 281 S C 0.978 175.666 174.600 0.146 0.000 0.977 281 S CA 0.734 59.058 58.200 0.206 0.000 0.926 281 S CB -0.232 62.971 63.200 0.005 0.000 0.769 281 S HN 1.506 nan 8.310 nan 0.000 0.533 282 G N 0.408 109.250 108.800 0.070 0.000 2.331 282 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.479 282 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.479 282 G C -0.913 173.980 174.900 -0.011 0.000 1.262 282 G CA -0.776 44.351 45.100 0.044 0.000 1.029 282 G HN 0.134 nan 8.290 nan 0.000 0.487 283 T N 0.235 114.776 114.554 -0.021 0.000 2.795 283 T HA 0.627 4.976 4.350 -0.001 0.000 0.282 283 T C 0.030 174.680 174.700 -0.084 0.000 0.980 283 T CA -0.389 61.673 62.100 -0.064 0.000 1.012 283 T CB 1.788 70.663 68.868 0.011 0.000 0.936 283 T HN 0.987 nan 8.240 nan 0.000 0.457 284 V N 3.698 123.497 119.914 -0.192 0.000 2.513 284 V HA 0.571 4.691 4.120 -0.001 0.000 0.299 284 V C -1.225 174.696 176.094 -0.288 0.000 1.035 284 V CA -0.869 61.334 62.300 -0.162 0.000 0.889 284 V CB 1.059 32.790 31.823 -0.154 0.000 0.988 284 V HN 0.807 nan 8.190 nan 0.000 0.440 285 Y N 0.995 121.179 120.300 -0.193 0.000 2.512 285 Y HA 0.613 5.163 4.550 -0.001 0.000 0.348 285 Y C 0.555 176.273 175.900 -0.303 0.000 0.990 285 Y CA -0.933 57.056 58.100 -0.186 0.000 1.033 285 Y CB 2.277 40.700 38.460 -0.062 0.000 1.259 285 Y HN 0.704 nan 8.280 nan 0.000 0.461 286 T N -0.283 114.149 114.554 -0.203 0.000 2.875 286 T HA 0.953 5.303 4.350 -0.001 0.000 0.284 286 T C -0.243 174.241 174.700 -0.361 0.000 0.995 286 T CA -0.384 61.457 62.100 -0.431 0.000 1.060 286 T CB 1.586 70.037 68.868 -0.695 0.000 0.967 286 T HN 0.937 nan 8.240 nan 0.000 0.476 287 A N 2.845 125.422 122.820 -0.405 0.000 2.568 287 A HA 0.828 5.147 4.320 -0.001 0.000 0.291 287 A C -1.235 176.206 177.584 -0.239 0.000 1.159 287 A CA -1.135 50.630 52.037 -0.454 0.000 0.679 287 A CB 1.771 20.191 19.000 -0.967 0.000 1.285 287 A HN 0.988 nan 8.150 nan 0.000 0.428 288 M N 1.099 120.611 119.600 -0.146 0.000 2.393 288 M HA 0.339 4.819 4.480 -0.001 0.000 0.299 288 M C -1.623 174.739 176.300 0.104 0.000 1.103 288 M CA -0.571 54.726 55.300 -0.005 0.000 0.910 288 M CB 1.791 34.386 32.600 -0.009 0.000 1.659 288 M HN 0.843 nan 8.290 nan 0.000 0.445 289 D N 3.832 124.321 120.400 0.147 0.000 2.346 289 D HA 0.097 4.737 4.640 -0.001 0.000 0.260 289 D C 0.954 177.242 176.300 -0.021 0.000 1.252 289 D CA 0.020 54.067 54.000 0.077 0.000 0.895 289 D CB 1.173 42.030 40.800 0.096 0.000 1.097 289 D HN 0.503 nan 8.370 nan 0.000 0.489 290 V N 4.892 124.760 119.914 -0.078 0.000 2.282 290 V HA -0.306 3.814 4.120 -0.001 0.000 0.249 290 V C 2.454 178.522 176.094 -0.044 0.000 1.057 290 V CA 2.358 64.627 62.300 -0.052 0.000 1.032 290 V CB -0.949 30.835 31.823 -0.065 0.000 0.645 290 V HN 0.711 nan 8.190 nan 0.000 0.447 291 A N 0.650 123.432 122.820 -0.063 0.000 1.873 291 A HA -0.179 4.140 4.320 -0.001 0.000 0.215 291 A C 2.436 180.007 177.584 -0.020 0.000 1.186 291 A CA 2.483 54.495 52.037 -0.041 0.000 0.616 291 A CB -0.846 18.125 19.000 -0.048 0.000 0.823 291 A HN 0.639 nan 8.150 nan 0.000 0.442 292 T N -5.264 109.282 114.554 -0.014 0.000 3.037 292 T HA 0.411 4.760 4.350 -0.001 0.000 0.251 292 T C 1.500 176.205 174.700 0.009 0.000 1.079 292 T CA 1.142 63.243 62.100 0.002 0.000 1.067 292 T CB 0.330 69.205 68.868 0.011 0.000 0.948 292 T HN 1.731 nan 8.240 nan 0.000 0.496 293 G N 1.091 109.898 108.800 0.011 0.000 2.199 293 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.254 293 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.254 293 G C -0.022 174.895 174.900 0.028 0.000 0.982 293 G CA 0.211 45.321 45.100 0.017 0.000 0.632 293 G HN 0.858 nan 8.290 nan 0.000 0.529 294 Q N 1.059 120.882 119.800 0.038 0.000 2.247 294 Q HA 0.298 4.638 4.340 -0.001 0.000 0.288 294 Q C 0.353 176.388 176.000 0.059 0.000 1.079 294 Q CA 0.229 56.061 55.803 0.049 0.000 0.932 294 Q CB 0.199 28.972 28.738 0.059 0.000 1.133 294 Q HN 0.563 nan 8.270 nan 0.000 0.377 295 E N 2.810 123.046 120.200 0.059 0.000 2.316 295 E HA 0.269 4.619 4.350 -0.001 0.000 0.275 295 E C -0.789 175.858 176.600 0.077 0.000 1.029 295 E CA -0.475 55.966 56.400 0.068 0.000 0.871 295 E CB 0.793 30.567 29.700 0.124 0.000 1.022 295 E HN 0.468 nan 8.360 nan 0.000 0.418 296 V N 0.267 120.178 119.914 -0.004 0.000 3.158 296 V HA 0.934 5.054 4.120 -0.001 0.000 0.311 296 V C -1.020 174.989 176.094 -0.142 0.000 1.181 296 V CA -0.856 61.421 62.300 -0.039 0.000 1.054 296 V CB 1.654 33.407 31.823 -0.115 0.000 1.085 296 V HN 0.679 nan 8.190 nan 0.000 0.446 297 A N 1.721 124.475 122.820 -0.110 0.000 2.330 297 A HA 0.892 5.211 4.320 -0.001 0.000 0.313 297 A C -0.793 176.696 177.584 -0.159 0.000 1.124 297 A CA -0.589 51.361 52.037 -0.145 0.000 0.774 297 A CB 0.754 19.747 19.000 -0.011 0.000 1.198 297 A HN 0.879 nan 8.150 nan 0.000 0.465 298 I N 2.246 122.706 120.570 -0.184 0.000 2.389 298 I HA 0.409 4.579 4.170 -0.001 0.000 0.288 298 I C 0.345 176.382 176.117 -0.134 0.000 0.999 298 I CA -0.446 60.749 61.300 -0.174 0.000 1.129 298 I CB 1.726 39.570 38.000 -0.261 0.000 1.288 298 I HN 0.743 nan 8.210 nan 0.000 0.444 299 R N 6.377 126.815 120.500 -0.103 0.000 2.215 299 R HA 0.322 4.662 4.340 -0.001 0.000 0.337 299 R C -0.742 175.481 176.300 -0.129 0.000 1.010 299 R CA -0.460 55.587 56.100 -0.087 0.000 0.871 299 R CB 0.694 30.969 30.300 -0.041 0.000 1.134 299 R HN 0.595 nan 8.270 nan 0.000 0.477 300 Q N 4.860 124.521 119.800 -0.232 0.000 2.377 300 Q HA 0.215 4.555 4.340 -0.001 0.000 0.249 300 Q C -0.448 175.540 176.000 -0.020 0.000 1.005 300 Q CA 0.098 55.703 55.803 -0.330 0.000 0.912 300 Q CB 1.804 30.229 28.738 -0.521 0.000 1.223 300 Q HN 0.445 nan 8.270 nan 0.000 0.459 301 M N 2.385 122.049 119.600 0.108 0.000 2.264 301 M HA 0.187 4.667 4.480 -0.001 0.000 0.352 301 M C 0.958 177.345 176.300 0.145 0.000 1.173 301 M CA -0.413 54.973 55.300 0.142 0.000 1.075 301 M CB 1.065 33.774 32.600 0.182 0.000 1.621 301 M HN 0.610 nan 8.290 nan 0.000 0.457 302 N N 1.995 120.762 118.700 0.111 0.000 2.322 302 N HA -0.172 4.567 4.740 -0.001 0.000 0.189 302 N C 0.968 176.532 175.510 0.090 0.000 1.012 302 N CA 0.621 53.727 53.050 0.094 0.000 0.880 302 N CB -0.346 38.184 38.487 0.072 0.000 0.967 302 N HN 0.582 nan 8.380 nan 0.000 0.439 303 L N 0.142 121.421 121.223 0.094 0.000 6.706 303 L HA -0.434 3.906 4.340 -0.001 0.000 0.053 303 L C 1.408 178.308 176.870 0.049 0.000 1.950 303 L CA 1.923 56.809 54.840 0.077 0.000 1.620 303 L CB -1.405 40.708 42.059 0.090 0.000 2.781 303 L HN 0.125 nan 8.230 nan 0.000 1.068 304 Q N -0.189 119.637 119.800 0.043 0.000 2.226 304 Q HA -0.279 4.060 4.340 -0.001 0.000 0.220 304 Q C 1.365 177.380 176.000 0.024 0.000 1.037 304 Q CA 2.808 58.628 55.803 0.030 0.000 0.940 304 Q CB -0.814 27.942 28.738 0.030 0.000 1.037 304 Q HN 0.880 nan 8.270 nan 0.000 0.420 305 Q N 0.522 120.341 119.800 0.031 0.000 2.620 305 Q HA 0.240 4.579 4.340 -0.001 0.000 0.333 305 Q C -0.258 175.758 176.000 0.026 0.000 1.017 305 Q CA -0.132 55.687 55.803 0.026 0.000 0.962 305 Q CB 0.219 28.974 28.738 0.030 0.000 1.297 305 Q HN 0.205 nan 8.270 nan 0.000 0.419 306 Q N 0.891 120.702 119.800 0.017 0.000 2.289 306 Q HA 0.423 4.762 4.340 -0.001 0.000 0.270 306 Q C -2.648 173.338 176.000 -0.024 0.000 1.038 306 Q CA -2.062 53.746 55.803 0.007 0.000 0.812 306 Q CB 2.028 30.779 28.738 0.021 0.000 1.300 306 Q HN 0.136 nan 8.270 nan 0.000 0.427 307 P HA -0.142 nan 4.420 nan 0.000 0.275 307 P C -1.129 176.118 177.300 -0.089 0.000 1.271 307 P CA -0.119 62.949 63.100 -0.053 0.000 0.861 307 P CB 0.369 32.039 31.700 -0.050 0.000 1.071 308 K N 0.356 120.705 120.400 -0.084 0.000 2.475 308 K HA -0.213 4.106 4.320 -0.001 0.000 0.259 308 K C 0.630 177.147 176.600 -0.137 0.000 1.029 308 K CA 1.491 57.722 56.287 -0.094 0.000 1.137 308 K CB -0.176 32.270 32.500 -0.090 0.000 0.774 308 K HN 0.301 nan 8.250 nan 0.000 0.475 309 K N 2.901 123.241 120.400 -0.100 0.000 2.474 309 K HA 0.071 4.390 4.320 -0.001 0.000 0.204 309 K C 0.309 176.863 176.600 -0.076 0.000 1.220 309 K CA -0.051 56.174 56.287 -0.104 0.000 0.966 309 K CB 0.516 32.979 32.500 -0.062 0.000 1.049 309 K HN 0.542 nan 8.250 nan 0.000 0.554 310 E N 1.117 121.283 120.200 -0.057 0.000 2.494 310 E HA 0.053 4.402 4.350 -0.001 0.000 0.193 310 E C 1.242 177.816 176.600 -0.044 0.000 1.074 310 E CA 0.216 56.591 56.400 -0.041 0.000 0.867 310 E CB 0.316 29.999 29.700 -0.029 0.000 0.924 310 E HN 0.263 nan 8.360 nan 0.000 0.502 311 L N -0.185 121.000 121.223 -0.063 0.000 2.253 311 L HA 0.042 4.382 4.340 -0.001 0.000 0.205 311 L C 2.222 179.062 176.870 -0.050 0.000 1.078 311 L CA 0.398 55.205 54.840 -0.054 0.000 0.805 311 L CB -0.039 41.979 42.059 -0.067 0.000 0.963 311 L HN 0.152 nan 8.230 nan 0.000 0.459 312 I N 0.221 120.736 120.570 -0.092 0.000 2.315 312 I HA -0.297 3.873 4.170 -0.001 0.000 0.248 312 I C 2.376 178.485 176.117 -0.014 0.000 1.117 312 I CA 1.512 62.778 61.300 -0.057 0.000 1.404 312 I CB -0.113 37.811 38.000 -0.126 0.000 1.071 312 I HN 0.191 nan 8.210 nan 0.000 0.419 313 I N 0.712 121.264 120.570 -0.030 0.000 2.394 313 I HA -0.279 3.890 4.170 -0.001 0.000 0.251 313 I C 2.220 178.313 176.117 -0.040 0.000 1.136 313 I CA 1.328 62.610 61.300 -0.029 0.000 1.425 313 I CB -0.478 37.507 38.000 -0.024 0.000 1.079 313 I HN 0.302 nan 8.210 nan 0.000 0.425 314 N N 1.022 119.704 118.700 -0.031 0.000 2.142 314 N HA -0.191 4.549 4.740 -0.001 0.000 0.186 314 N C 1.734 177.229 175.510 -0.025 0.000 1.023 314 N CA 1.347 54.382 53.050 -0.026 0.000 0.852 314 N CB 0.066 38.543 38.487 -0.016 0.000 0.998 314 N HN 0.314 nan 8.380 nan 0.000 0.424 315 E N 0.089 120.283 120.200 -0.009 0.000 2.051 315 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 315 E C 1.859 178.416 176.600 -0.072 0.000 0.991 315 E CA 0.898 57.303 56.400 0.010 0.000 0.799 315 E CB -0.114 29.625 29.700 0.064 0.000 0.748 315 E HN 0.372 nan 8.360 nan 0.000 0.449 316 I N 1.374 121.854 120.570 -0.149 0.000 2.118 316 I HA -0.294 3.876 4.170 -0.001 0.000 0.241 316 I C 2.562 178.495 176.117 -0.307 0.000 1.070 316 I CA 1.470 62.536 61.300 -0.389 0.000 1.327 316 I CB -1.131 36.684 38.000 -0.309 0.000 1.034 316 I HN 0.175 nan 8.210 nan 0.000 0.405 317 L N -0.169 120.963 121.223 -0.152 0.000 2.127 317 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 317 L C 2.579 179.411 176.870 -0.063 0.000 1.089 317 L CA 0.858 55.643 54.840 -0.090 0.000 0.757 317 L CB -0.530 41.498 42.059 -0.052 0.000 0.899 317 L HN 0.064 nan 8.230 nan 0.000 0.434 318 V N -1.169 118.714 119.914 -0.052 0.000 2.302 318 V HA -0.199 3.920 4.120 -0.001 0.000 0.243 318 V C 2.368 178.468 176.094 0.010 0.000 1.036 318 V CA 1.277 63.567 62.300 -0.017 0.000 1.020 318 V CB -0.315 31.507 31.823 -0.002 0.000 0.657 318 V HN 0.321 nan 8.190 nan 0.000 0.453 319 M N 0.619 120.227 119.600 0.014 0.000 2.394 319 M HA -0.072 4.408 4.480 -0.001 0.000 0.264 319 M C 2.302 178.671 176.300 0.116 0.000 1.073 319 M CA 1.377 56.739 55.300 0.103 0.000 1.111 319 M CB -1.143 31.562 32.600 0.175 0.000 1.401 319 M HN 0.517 nan 8.290 nan 0.000 0.448 320 R N 0.405 120.889 120.500 -0.027 0.000 2.189 320 R HA -0.076 4.263 4.340 -0.001 0.000 0.223 320 R C 1.002 177.384 176.300 0.136 0.000 1.092 320 R CA 1.255 57.420 56.100 0.109 0.000 0.989 320 R CB -0.409 29.880 30.300 -0.019 0.000 0.876 320 R HN 0.394 nan 8.270 nan 0.000 0.457 321 E N 0.142 120.395 120.200 0.090 0.000 2.474 321 E HA 0.169 4.519 4.350 -0.001 0.000 0.195 321 E C -0.544 176.129 176.600 0.122 0.000 1.039 321 E CA -0.167 56.287 56.400 0.089 0.000 0.881 321 E CB 0.409 30.141 29.700 0.054 0.000 0.970 321 E HN 0.282 nan 8.360 nan 0.000 0.486 322 N N 1.096 119.900 118.700 0.173 0.000 2.336 322 N HA 0.276 5.016 4.740 -0.001 0.000 0.290 322 N C -1.100 174.601 175.510 0.319 0.000 1.058 322 N CA -0.356 52.859 53.050 0.276 0.000 0.865 322 N CB 2.121 40.793 38.487 0.308 0.000 1.581 322 N HN -0.114 nan 8.380 nan 0.000 0.480 323 K N 1.257 121.766 120.400 0.181 0.000 2.435 323 K HA 0.481 4.800 4.320 -0.001 0.000 0.251 323 K C -1.134 175.210 176.600 -0.427 0.000 0.954 323 K CA -0.800 55.474 56.287 -0.020 0.000 0.820 323 K CB 2.697 35.204 32.500 0.011 0.000 1.292 323 K HN 0.450 nan 8.250 nan 0.000 0.436 324 N N 2.023 120.416 118.700 -0.511 0.000 2.371 324 N HA 0.191 4.930 4.740 -0.001 0.000 0.280 324 N C -2.455 172.874 175.510 -0.303 0.000 1.084 324 N CA -1.438 51.216 53.050 -0.659 0.000 0.892 324 N CB 2.247 39.897 38.487 -1.394 0.000 1.653 324 N HN 0.190 nan 8.380 nan 0.000 0.480 325 P HA 0.005 nan 4.420 nan 0.000 0.230 325 P C -0.005 177.244 177.300 -0.085 0.000 1.158 325 P CA 1.050 64.083 63.100 -0.112 0.000 0.769 325 P CB 0.257 31.902 31.700 -0.091 0.000 0.807 326 N N -0.182 118.455 118.700 -0.106 0.000 2.230 326 N HA 0.175 4.915 4.740 -0.001 0.000 0.202 326 N C 0.485 175.996 175.510 0.002 0.000 1.119 326 N CA -0.236 52.784 53.050 -0.049 0.000 0.851 326 N CB 0.050 38.509 38.487 -0.046 0.000 0.990 326 N HN 0.307 nan 8.380 nan 0.000 0.497 327 I N -3.981 116.596 120.570 0.013 0.000 2.730 327 I HA 0.469 4.639 4.170 -0.001 0.000 0.298 327 I C -0.480 175.746 176.117 0.182 0.000 1.089 327 I CA -1.344 60.044 61.300 0.147 0.000 1.041 327 I CB 1.626 39.718 38.000 0.153 0.000 1.235 327 I HN -0.396 nan 8.210 nan 0.000 0.423 328 V N 5.312 125.384 119.914 0.265 0.000 2.425 328 V HA 0.063 4.183 4.120 -0.001 0.000 0.276 328 V C 0.494 176.731 176.094 0.239 0.000 1.017 328 V CA 0.259 62.662 62.300 0.172 0.000 1.062 328 V CB -0.748 31.134 31.823 0.097 0.000 0.997 328 V HN 0.714 nan 8.190 nan 0.000 0.476 329 N N 3.062 121.863 118.700 0.170 0.000 2.463 329 N HA 0.234 4.973 4.740 -0.001 0.000 0.270 329 N C -0.597 175.035 175.510 0.203 0.000 1.205 329 N CA -0.398 52.775 53.050 0.205 0.000 0.974 329 N CB 1.443 40.008 38.487 0.130 0.000 1.197 329 N HN 0.675 nan 8.380 nan 0.000 0.504 330 Y N 1.040 121.419 120.300 0.131 0.000 2.327 330 Y HA 0.259 4.809 4.550 -0.001 0.000 0.336 330 Y C 0.450 176.407 175.900 0.095 0.000 1.035 330 Y CA -0.300 57.864 58.100 0.106 0.000 1.165 330 Y CB 0.482 39.011 38.460 0.115 0.000 1.181 330 Y HN 0.446 nan 8.280 nan 0.000 0.494 331 L N 3.446 124.321 121.223 -0.579 0.000 2.379 331 L HA 0.299 4.639 4.340 -0.001 0.000 0.190 331 L C 0.030 176.523 176.870 -0.628 0.000 1.111 331 L CA 0.321 54.921 54.840 -0.400 0.000 0.820 331 L CB 0.148 42.124 42.059 -0.138 0.000 1.046 331 L HN 0.579 nan 8.230 nan 0.000 0.485 332 D N -1.203 118.773 120.400 -0.707 0.000 2.643 332 D HA 0.424 5.063 4.640 -0.001 0.000 0.283 332 D C -1.277 174.848 176.300 -0.291 0.000 1.242 332 D CA -0.065 53.668 54.000 -0.444 0.000 0.863 332 D CB 2.608 43.360 40.800 -0.081 0.000 1.382 332 D HN 0.042 nan 8.370 nan 0.000 0.444 333 S N -0.196 115.348 115.700 -0.259 0.000 2.536 333 S HA 0.769 5.239 4.470 -0.001 0.000 0.271 333 S C -1.585 172.779 174.600 -0.393 0.000 1.134 333 S CA -0.708 57.475 58.200 -0.027 0.000 0.897 333 S CB 1.443 64.782 63.200 0.232 0.000 1.094 333 S HN 0.433 nan 8.310 nan 0.000 0.473 334 Y N 0.148 120.568 120.300 0.199 0.000 2.609 334 Y HA 0.647 5.197 4.550 -0.001 0.000 0.342 334 Y C -0.683 175.232 175.900 0.026 0.000 1.058 334 Y CA -1.332 56.818 58.100 0.083 0.000 1.055 334 Y CB 1.574 40.040 38.460 0.009 0.000 1.292 334 Y HN 0.659 nan 8.280 nan 0.000 0.476 335 L N 2.495 123.781 121.223 0.104 0.000 2.318 335 L HA 0.567 4.906 4.340 -0.001 0.000 0.277 335 L C -1.258 175.547 176.870 -0.109 0.000 1.008 335 L CA -0.729 54.121 54.840 0.017 0.000 0.846 335 L CB 1.160 43.237 42.059 0.031 0.000 1.220 335 L HN 0.347 nan 8.230 nan 0.000 0.423 336 V N 3.595 123.368 119.914 -0.234 0.000 2.284 336 V HA 0.609 4.728 4.120 -0.001 0.000 0.274 336 V C 0.921 176.947 176.094 -0.114 0.000 1.023 336 V CA 0.237 62.347 62.300 -0.318 0.000 0.808 336 V CB 0.443 31.803 31.823 -0.772 0.000 1.035 336 V HN 1.045 nan 8.190 nan 0.000 0.445 337 G N 4.826 113.586 108.800 -0.066 0.000 2.561 337 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.289 337 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.289 337 G C 0.311 175.223 174.900 0.020 0.000 1.169 337 G CA 0.476 45.567 45.100 -0.014 0.000 0.980 337 G HN 0.595 nan 8.290 nan 0.000 0.550 338 D N 2.917 123.345 120.400 0.046 0.000 2.370 338 D HA 0.265 4.905 4.640 -0.001 0.000 0.230 338 D C 0.847 177.205 176.300 0.098 0.000 1.143 338 D CA 0.700 54.736 54.000 0.060 0.000 0.834 338 D CB 0.330 41.162 40.800 0.054 0.000 0.944 338 D HN 0.594 nan 8.370 nan 0.000 0.504 339 E N 0.154 120.433 120.200 0.131 0.000 2.378 339 E HA 0.538 4.887 4.350 -0.001 0.000 0.265 339 E C -1.122 175.633 176.600 0.257 0.000 0.932 339 E CA -1.091 55.443 56.400 0.224 0.000 0.795 339 E CB 2.540 32.464 29.700 0.374 0.000 1.296 339 E HN -0.122 nan 8.360 nan 0.000 0.438 340 L N 0.974 122.407 121.223 0.350 0.000 2.356 340 L HA 0.510 4.849 4.340 -0.001 0.000 0.277 340 L C -2.068 175.145 176.870 0.572 0.000 0.996 340 L CA -0.367 54.688 54.840 0.359 0.000 0.822 340 L CB 0.890 43.089 42.059 0.232 0.000 1.256 340 L HN 0.436 nan 8.230 nan 0.000 0.413 341 W N 5.282 126.685 121.300 0.171 0.000 2.417 341 W HA 0.674 5.334 4.660 -0.001 0.000 0.315 341 W C -0.891 175.753 176.519 0.208 0.000 1.045 341 W CA -0.945 56.514 57.345 0.189 0.000 1.221 341 W CB 1.846 31.439 29.460 0.221 0.000 1.309 341 W HN 0.226 nan 8.180 nan 0.000 0.453 342 V N 4.747 124.851 119.914 0.317 0.000 2.417 342 V HA 0.481 4.600 4.120 -0.001 0.000 0.291 342 V C -0.359 175.814 176.094 0.132 0.000 1.024 342 V CA -1.116 61.337 62.300 0.256 0.000 0.861 342 V CB 1.516 33.487 31.823 0.246 0.000 0.985 342 V HN 0.192 nan 8.190 nan 0.000 0.436 343 V N 6.288 126.238 119.914 0.061 0.000 2.370 343 V HA 0.571 4.691 4.120 -0.001 0.000 0.283 343 V C -0.018 176.011 176.094 -0.108 0.000 1.023 343 V CA -0.377 61.884 62.300 -0.065 0.000 0.857 343 V CB 1.496 33.270 31.823 -0.080 0.000 0.985 343 V HN 0.734 nan 8.190 nan 0.000 0.443 344 M N 2.578 122.141 119.600 -0.062 0.000 2.716 344 M HA 0.565 5.044 4.480 -0.001 0.000 0.307 344 M C -0.086 176.216 176.300 0.003 0.000 1.223 344 M CA -0.790 54.500 55.300 -0.015 0.000 0.871 344 M CB 1.899 34.509 32.600 0.016 0.000 1.739 344 M HN 0.561 nan 8.290 nan 0.000 0.475 345 E N 0.552 120.773 120.200 0.034 0.000 2.404 345 E HA 0.154 4.504 4.350 -0.001 0.000 0.261 345 E C -1.573 175.089 176.600 0.104 0.000 1.074 345 E CA 0.164 56.597 56.400 0.055 0.000 0.917 345 E CB 0.760 30.487 29.700 0.044 0.000 0.965 345 E HN 0.464 nan 8.360 nan 0.000 0.433 346 Y N 2.192 122.471 120.300 -0.036 0.000 2.329 346 Y HA 0.343 4.893 4.550 -0.001 0.000 0.328 346 Y C -1.668 174.214 175.900 -0.029 0.000 0.992 346 Y CA -1.077 56.998 58.100 -0.041 0.000 1.151 346 Y CB 0.801 39.226 38.460 -0.058 0.000 1.150 346 Y HN 0.369 nan 8.280 nan 0.000 0.450 347 L N 6.228 127.152 121.223 -0.499 0.000 2.272 347 L HA 0.822 5.162 4.340 -0.001 0.000 0.289 347 L C -0.173 176.331 176.870 -0.612 0.000 1.032 347 L CA -0.287 54.320 54.840 -0.388 0.000 0.810 347 L CB 0.871 42.796 42.059 -0.224 0.000 1.205 347 L HN 0.801 nan 8.230 nan 0.000 0.422 348 A N 3.123 125.724 122.820 -0.365 0.000 2.304 348 A HA 0.844 5.163 4.320 -0.001 0.000 0.271 348 A C 0.686 178.175 177.584 -0.158 0.000 1.091 348 A CA 0.581 52.472 52.037 -0.244 0.000 0.812 348 A CB 0.445 19.426 19.000 -0.032 0.000 1.056 348 A HN 1.237 nan 8.150 nan 0.000 0.489 349 G N -0.613 108.124 108.800 -0.105 0.000 2.178 349 G HA2 0.504 4.464 3.960 -0.001 0.000 0.147 349 G HA3 0.504 4.464 3.960 -0.001 0.000 0.147 349 G C 0.139 175.001 174.900 -0.063 0.000 1.245 349 G CA 0.161 45.218 45.100 -0.073 0.000 1.275 349 G HN 2.176 nan 8.290 nan 0.000 0.491 350 G N -0.852 107.911 108.800 -0.062 0.000 2.870 350 G HA2 0.819 4.779 3.960 -0.001 0.000 0.299 350 G HA3 0.819 4.779 3.960 -0.001 0.000 0.299 350 G C -0.336 174.536 174.900 -0.048 0.000 1.324 350 G CA 1.031 46.103 45.100 -0.047 0.000 0.808 350 G HN 1.987 nan 8.290 nan 0.000 0.535 351 S N -0.830 114.850 115.700 -0.033 0.000 2.549 351 S HA 0.429 4.898 4.470 -0.001 0.000 0.297 351 S C 1.063 175.651 174.600 -0.020 0.000 1.115 351 S CA -0.508 57.674 58.200 -0.029 0.000 1.059 351 S CB 1.796 64.983 63.200 -0.023 0.000 1.046 351 S HN 1.024 nan 8.310 nan 0.000 0.506 352 L N 2.802 124.014 121.223 -0.018 0.000 2.187 352 L HA -0.013 4.326 4.340 -0.001 0.000 0.213 352 L C 2.192 179.063 176.870 0.001 0.000 1.100 352 L CA 2.140 56.974 54.840 -0.009 0.000 0.765 352 L CB -1.561 40.495 42.059 -0.005 0.000 0.904 352 L HN 0.966 nan 8.230 nan 0.000 0.437 353 T N -0.419 114.137 114.554 0.004 0.000 2.622 353 T HA -0.193 4.157 4.350 -0.001 0.000 0.266 353 T C 1.511 176.217 174.700 0.010 0.000 1.047 353 T CA 1.748 63.858 62.100 0.016 0.000 1.159 353 T CB -0.387 68.493 68.868 0.019 0.000 0.863 353 T HN 0.444 nan 8.240 nan 0.000 0.422 354 D N 0.726 121.127 120.400 0.003 0.000 2.182 354 D HA -0.063 4.576 4.640 -0.001 0.000 0.201 354 D C 2.180 178.478 176.300 -0.002 0.000 0.986 354 D CA 0.744 54.744 54.000 0.000 0.000 0.847 354 D CB -0.249 40.548 40.800 -0.004 0.000 0.942 354 D HN 0.215 nan 8.370 nan 0.000 0.467 355 V N 0.826 120.737 119.914 -0.005 0.000 2.667 355 V HA -0.151 3.969 4.120 -0.001 0.000 0.252 355 V C 2.568 178.659 176.094 -0.004 0.000 1.065 355 V CA 0.750 63.045 62.300 -0.007 0.000 1.083 355 V CB -0.048 31.768 31.823 -0.012 0.000 0.692 355 V HN 0.046 nan 8.190 nan 0.000 0.468 356 V N 0.781 120.696 119.914 0.002 0.000 2.379 356 V HA -0.185 3.935 4.120 -0.001 0.000 0.245 356 V C 2.718 178.812 176.094 0.001 0.000 1.044 356 V CA 2.390 64.693 62.300 0.005 0.000 1.036 356 V CB -0.829 31.001 31.823 0.012 0.000 0.664 356 V HN 0.799 nan 8.190 nan 0.000 0.453 357 T N -2.223 112.332 114.554 0.001 0.000 2.896 357 T HA -0.069 4.281 4.350 -0.001 0.000 0.263 357 T C 1.608 176.307 174.700 -0.002 0.000 1.050 357 T CA 0.923 63.023 62.100 -0.000 0.000 1.140 357 T CB -0.149 68.721 68.868 0.003 0.000 0.877 357 T HN 0.384 nan 8.240 nan 0.000 0.457 358 E N 1.801 122.000 120.200 -0.002 0.000 2.318 358 E HA 0.133 4.483 4.350 -0.001 0.000 0.193 358 E C 1.415 178.012 176.600 -0.005 0.000 0.998 358 E CA 0.765 57.163 56.400 -0.003 0.000 0.859 358 E CB 0.183 29.881 29.700 -0.003 0.000 0.812 358 E HN 0.806 nan 8.360 nan 0.000 0.492 359 T N -2.863 111.688 114.554 -0.006 0.000 2.858 359 T HA 0.422 4.771 4.350 -0.001 0.000 0.285 359 T C -0.422 174.274 174.700 -0.007 0.000 1.052 359 T CA -0.942 61.154 62.100 -0.007 0.000 1.009 359 T CB 1.900 70.762 68.868 -0.010 0.000 1.241 359 T HN 0.017 nan 8.240 nan 0.000 0.542 360 C N 2.822 122.117 119.300 -0.008 0.000 2.294 360 C HA 0.678 5.137 4.460 -0.001 0.000 0.319 360 C C 0.200 175.183 174.990 -0.011 0.000 1.164 360 C CA -0.794 58.220 59.018 -0.007 0.000 1.497 360 C CB -1.878 25.859 27.740 -0.005 0.000 2.061 360 C HN 0.874 nan 8.230 nan 0.000 0.438 361 M N 4.586 124.180 119.600 -0.011 0.000 2.241 361 M HA 0.309 4.789 4.480 -0.001 0.000 0.335 361 M C 0.141 176.425 176.300 -0.027 0.000 1.122 361 M CA 0.407 55.694 55.300 -0.021 0.000 1.164 361 M CB 0.781 33.370 32.600 -0.019 0.000 1.459 361 M HN 0.778 nan 8.290 nan 0.000 0.461 362 D N -0.274 120.097 120.400 -0.048 0.000 2.384 362 D HA 0.210 4.850 4.640 -0.001 0.000 0.250 362 D C 0.116 176.353 176.300 -0.105 0.000 1.029 362 D CA -0.678 53.287 54.000 -0.058 0.000 0.990 362 D CB 0.674 41.441 40.800 -0.054 0.000 1.175 362 D HN 0.598 nan 8.370 nan 0.000 0.532 363 E N -0.120 120.006 120.200 -0.124 0.000 2.209 363 E HA -0.105 4.245 4.350 -0.001 0.000 0.196 363 E C 1.925 178.374 176.600 -0.252 0.000 0.993 363 E CA 1.066 57.343 56.400 -0.204 0.000 0.819 363 E CB -0.231 29.393 29.700 -0.127 0.000 0.745 363 E HN 0.687 nan 8.360 nan 0.000 0.477 364 G N 1.059 109.740 108.800 -0.198 0.000 2.402 364 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.216 364 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.216 364 G C 1.422 176.184 174.900 -0.229 0.000 1.162 364 G CA 0.367 45.330 45.100 -0.229 0.000 0.777 364 G HN 0.183 nan 8.290 nan 0.000 0.539 365 Q N -0.226 119.475 119.800 -0.165 0.000 2.046 365 Q HA -0.010 4.330 4.340 -0.001 0.000 0.200 365 Q C 2.643 178.557 176.000 -0.143 0.000 0.975 365 Q CA 0.874 56.597 55.803 -0.132 0.000 0.836 365 Q CB -0.152 28.533 28.738 -0.088 0.000 0.896 365 Q HN 0.381 nan 8.270 nan 0.000 0.428 366 I N 0.981 121.463 120.570 -0.147 0.000 2.163 366 I HA -0.241 3.928 4.170 -0.001 0.000 0.243 366 I C 2.381 178.397 176.117 -0.168 0.000 1.085 366 I CA 1.459 62.697 61.300 -0.103 0.000 1.347 366 I CB -1.595 36.349 38.000 -0.095 0.000 1.044 366 I HN 0.131 nan 8.210 nan 0.000 0.408 367 A N 0.939 123.504 122.820 -0.425 0.000 1.972 367 A HA -0.079 4.241 4.320 -0.001 0.000 0.219 367 A C 2.578 179.903 177.584 -0.431 0.000 1.169 367 A CA 1.936 53.501 52.037 -0.788 0.000 0.635 367 A CB -0.648 17.486 19.000 -1.444 0.000 0.810 367 A HN 0.451 nan 8.150 nan 0.000 0.446 368 A N -0.341 122.302 122.820 -0.294 0.000 1.855 368 A HA 0.012 4.332 4.320 -0.001 0.000 0.215 368 A C 2.362 179.870 177.584 -0.127 0.000 1.191 368 A CA 1.886 53.808 52.037 -0.191 0.000 0.613 368 A CB -1.188 17.721 19.000 -0.151 0.000 0.829 368 A HN 1.179 nan 8.150 nan 0.000 0.442 369 V N -1.182 118.673 119.914 -0.097 0.000 2.626 369 V HA -0.202 3.918 4.120 -0.001 0.000 0.252 369 V C 2.166 178.246 176.094 -0.024 0.000 1.067 369 V CA 2.269 64.539 62.300 -0.051 0.000 1.081 369 V CB -1.221 30.583 31.823 -0.030 0.000 0.686 369 V HN 0.584 nan 8.190 nan 0.000 0.468 370 C N 0.356 119.640 119.300 -0.027 0.000 2.440 370 C HA -0.037 4.422 4.460 -0.001 0.000 0.278 370 C C 2.812 177.820 174.990 0.028 0.000 1.295 370 C CA 1.484 60.527 59.018 0.041 0.000 1.738 370 C CB -1.347 26.419 27.740 0.044 0.000 1.987 370 C HN 0.682 nan 8.230 nan 0.000 0.492 371 R N 1.095 121.568 120.500 -0.044 0.000 2.081 371 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 371 R C 2.010 178.306 176.300 -0.006 0.000 1.131 371 R CA 1.525 57.609 56.100 -0.025 0.000 0.960 371 R CB -0.328 29.929 30.300 -0.073 0.000 0.856 371 R HN 0.507 nan 8.270 nan 0.000 0.436 372 E N 0.306 120.493 120.200 -0.022 0.000 2.110 372 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 372 E C 2.167 178.766 176.600 -0.001 0.000 0.988 372 E CA 1.218 57.608 56.400 -0.018 0.000 0.804 372 E CB -0.488 29.195 29.700 -0.029 0.000 0.745 372 E HN 0.420 nan 8.360 nan 0.000 0.458 373 C N 0.701 120.008 119.300 0.012 0.000 2.440 373 C HA -0.014 4.445 4.460 -0.001 0.000 0.278 373 C C 2.864 177.871 174.990 0.027 0.000 1.295 373 C CA 0.129 59.158 59.018 0.019 0.000 1.738 373 C CB -1.076 26.682 27.740 0.031 0.000 1.987 373 C HN 0.353 nan 8.230 nan 0.000 0.492 374 L N 0.349 121.605 121.223 0.055 0.000 2.083 374 L HA -0.231 4.109 4.340 -0.001 0.000 0.209 374 L C 2.790 179.685 176.870 0.041 0.000 1.083 374 L CA 1.541 56.422 54.840 0.069 0.000 0.752 374 L CB -0.630 41.498 42.059 0.115 0.000 0.899 374 L HN 0.475 nan 8.230 nan 0.000 0.433 375 Q N -0.570 119.250 119.800 0.033 0.000 2.084 375 Q HA -0.199 4.140 4.340 -0.001 0.000 0.202 375 Q C 2.422 178.449 176.000 0.043 0.000 0.978 375 Q CA 1.633 57.455 55.803 0.032 0.000 0.844 375 Q CB -0.268 28.475 28.738 0.008 0.000 0.898 375 Q HN 0.566 nan 8.270 nan 0.000 0.426 376 A N 0.841 123.675 122.820 0.024 0.000 1.902 376 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 376 A C 2.073 179.666 177.584 0.015 0.000 1.181 376 A CA 1.106 53.170 52.037 0.045 0.000 0.623 376 A CB -0.665 18.350 19.000 0.024 0.000 0.818 376 A HN 0.274 nan 8.150 nan 0.000 0.443 377 L N -0.876 120.294 121.223 -0.089 0.000 2.027 377 L HA -0.197 4.143 4.340 -0.001 0.000 0.206 377 L C 2.683 179.301 176.870 -0.420 0.000 1.074 377 L CA 1.815 56.448 54.840 -0.345 0.000 0.745 377 L CB -0.561 41.324 42.059 -0.291 0.000 0.898 377 L HN 0.606 nan 8.230 nan 0.000 0.433 378 E N 0.148 120.278 120.200 -0.117 0.000 2.118 378 E HA -0.290 4.059 4.350 -0.001 0.000 0.195 378 E C 2.129 178.749 176.600 0.034 0.000 0.992 378 E CA 1.513 57.916 56.400 0.006 0.000 0.804 378 E CB -0.098 29.643 29.700 0.069 0.000 0.741 378 E HN 0.408 nan 8.360 nan 0.000 0.458 379 F N 0.995 120.893 119.950 -0.086 0.000 2.098 379 F HA -0.066 4.460 4.527 -0.001 0.000 0.294 379 F C 1.890 177.640 175.800 -0.083 0.000 1.107 379 F CA 1.164 59.124 58.000 -0.066 0.000 1.234 379 F CB -0.333 38.625 39.000 -0.071 0.000 1.002 379 F HN -0.031 nan 8.300 nan 0.000 0.472 380 L N -0.252 120.761 121.223 -0.351 0.000 2.083 380 L HA -0.258 4.082 4.340 -0.001 0.000 0.209 380 L C 2.542 179.276 176.870 -0.227 0.000 1.083 380 L CA 1.803 56.380 54.840 -0.439 0.000 0.752 380 L CB -0.990 40.894 42.059 -0.292 0.000 0.899 380 L HN 0.294 nan 8.230 nan 0.000 0.433 381 H N -1.104 117.879 119.070 -0.145 0.000 2.326 381 H HA -0.130 4.426 4.556 -0.001 0.000 0.301 381 H C 2.493 177.754 175.328 -0.112 0.000 1.081 381 H CA 1.174 57.172 56.048 -0.084 0.000 1.334 381 H CB 0.075 29.826 29.762 -0.018 0.000 1.385 381 H HN 0.385 nan 8.280 nan 0.000 0.504 382 S N 0.593 116.289 115.700 -0.008 0.000 2.500 382 S HA -0.108 4.362 4.470 -0.001 0.000 0.239 382 S C 1.340 175.868 174.600 -0.120 0.000 0.989 382 S CA 0.918 59.088 58.200 -0.050 0.000 0.951 382 S CB -0.081 63.092 63.200 -0.045 0.000 0.759 382 S HN 0.387 nan 8.310 nan 0.000 0.523 383 N N 0.776 119.353 118.700 -0.205 0.000 2.238 383 N HA 0.143 4.882 4.740 -0.001 0.000 0.222 383 N C -0.520 174.921 175.510 -0.116 0.000 1.133 383 N CA 0.105 53.027 53.050 -0.213 0.000 0.854 383 N CB 0.402 38.651 38.487 -0.396 0.000 1.041 383 N HN 0.208 nan 8.380 nan 0.000 0.510 384 Q N -0.681 119.080 119.800 -0.064 0.000 2.487 384 Q HA -0.114 4.225 4.340 -0.001 0.000 0.279 384 Q C -1.116 174.877 176.000 -0.012 0.000 1.228 384 Q CA 0.478 56.261 55.803 -0.032 0.000 0.873 384 Q CB -1.900 26.817 28.738 -0.035 0.000 1.260 384 Q HN 0.094 nan 8.270 nan 0.000 0.471 385 V N 0.849 120.767 119.914 0.006 0.000 2.495 385 V HA 0.542 4.661 4.120 -0.001 0.000 0.298 385 V C 0.162 176.350 176.094 0.157 0.000 1.031 385 V CA -0.776 61.548 62.300 0.040 0.000 0.871 385 V CB 1.929 33.726 31.823 -0.042 0.000 0.988 385 V HN 0.175 nan 8.190 nan 0.000 0.432 386 I N 4.389 125.055 120.570 0.160 0.000 2.355 386 I HA 0.321 4.491 4.170 -0.001 0.000 0.288 386 I C 1.186 177.462 176.117 0.265 0.000 0.999 386 I CA -0.289 61.155 61.300 0.240 0.000 1.163 386 I CB 1.118 39.246 38.000 0.213 0.000 1.316 386 I HN 0.745 nan 8.210 nan 0.000 0.454 387 H N 7.642 126.844 119.070 0.219 0.000 2.299 387 H HA -0.040 4.516 4.556 -0.001 0.000 0.302 387 H C 0.857 176.307 175.328 0.202 0.000 1.078 387 H CA 2.129 58.302 56.048 0.208 0.000 1.323 387 H CB 0.559 30.421 29.762 0.167 0.000 1.381 387 H HN 0.619 nan 8.280 nan 0.000 0.498 388 R N -1.195 119.570 120.500 0.441 0.000 3.749 388 R HA -0.188 4.152 4.340 -0.001 0.000 0.476 388 R C -0.475 176.066 176.300 0.402 0.000 0.814 388 R CA 1.590 57.899 56.100 0.347 0.000 1.494 388 R CB -1.493 28.976 30.300 0.283 0.000 2.164 388 R HN 0.376 nan 8.270 nan 0.000 0.473 389 D N 0.150 120.844 120.400 0.489 0.000 2.945 389 D HA 0.215 4.854 4.640 -0.001 0.000 0.366 389 D C -0.569 175.524 176.300 -0.344 0.000 1.352 389 D CA -0.319 53.727 54.000 0.076 0.000 0.810 389 D CB 0.526 41.394 40.800 0.113 0.000 1.170 389 D HN 0.020 nan 8.370 nan 0.000 0.461 390 I N 2.756 123.115 120.570 -0.351 0.000 2.494 390 I HA 0.138 4.307 4.170 -0.001 0.000 0.289 390 I C 0.558 176.479 176.117 -0.327 0.000 1.106 390 I CA 0.380 61.437 61.300 -0.405 0.000 1.369 390 I CB -0.846 37.040 38.000 -0.190 0.000 1.410 390 I HN 0.201 nan 8.210 nan 0.000 0.523 391 K N 2.376 122.573 120.400 -0.339 0.000 2.607 391 K HA 0.302 4.622 4.320 -0.001 0.000 0.287 391 K C 0.500 177.021 176.600 -0.132 0.000 0.996 391 K CA -0.578 55.560 56.287 -0.248 0.000 0.876 391 K CB 0.863 33.015 32.500 -0.579 0.000 1.496 391 K HN 0.221 nan 8.250 nan 0.000 0.415 392 S N -0.303 115.387 115.700 -0.016 0.000 2.462 392 S HA -0.205 4.264 4.470 -0.001 0.000 0.243 392 S C 0.583 175.167 174.600 -0.026 0.000 1.003 392 S CA 1.926 60.128 58.200 0.002 0.000 0.970 392 S CB -0.645 62.587 63.200 0.053 0.000 0.762 392 S HN 0.670 nan 8.310 nan 0.000 0.510 393 D N 1.602 121.965 120.400 -0.062 0.000 2.289 393 D HA 0.080 4.720 4.640 -0.001 0.000 0.207 393 D C 1.219 177.479 176.300 -0.067 0.000 0.966 393 D CA 0.543 54.507 54.000 -0.060 0.000 0.868 393 D CB -0.132 40.621 40.800 -0.079 0.000 0.943 393 D HN 0.365 nan 8.370 nan 0.000 0.514 394 N N 0.166 118.813 118.700 -0.088 0.000 2.230 394 N HA 0.167 4.906 4.740 -0.001 0.000 0.202 394 N C -0.430 175.076 175.510 -0.007 0.000 1.119 394 N CA 0.109 53.136 53.050 -0.038 0.000 0.851 394 N CB 1.054 39.531 38.487 -0.017 0.000 0.990 394 N HN 0.236 nan 8.380 nan 0.000 0.497 395 I N 1.582 122.137 120.570 -0.026 0.000 2.355 395 I HA 0.259 4.429 4.170 -0.001 0.000 0.288 395 I C -0.228 175.876 176.117 -0.022 0.000 0.999 395 I CA -0.611 60.682 61.300 -0.012 0.000 1.163 395 I CB 1.563 39.552 38.000 -0.018 0.000 1.316 395 I HN -0.294 nan 8.210 nan 0.000 0.454 396 L N 6.770 127.979 121.223 -0.024 0.000 2.350 396 L HA 0.379 4.719 4.340 -0.001 0.000 0.275 396 L C -0.790 176.048 176.870 -0.053 0.000 1.099 396 L CA -0.689 54.120 54.840 -0.052 0.000 0.808 396 L CB 0.799 42.811 42.059 -0.077 0.000 1.149 396 L HN 0.364 nan 8.230 nan 0.000 0.442 397 L N 2.671 123.857 121.223 -0.061 0.000 2.319 397 L HA 0.531 4.871 4.340 -0.001 0.000 0.281 397 L C 0.595 177.425 176.870 -0.068 0.000 1.005 397 L CA 0.061 54.868 54.840 -0.055 0.000 0.828 397 L CB 1.459 43.491 42.059 -0.044 0.000 1.227 397 L HN 0.571 nan 8.230 nan 0.000 0.415 398 G N 2.531 111.292 108.800 -0.065 0.000 2.539 398 G HA2 0.321 4.280 3.960 -0.001 0.000 0.258 398 G HA3 0.321 4.280 3.960 -0.001 0.000 0.258 398 G C 0.939 175.809 174.900 -0.051 0.000 1.202 398 G CA -0.600 44.460 45.100 -0.067 0.000 0.851 398 G HN 0.520 nan 8.290 nan 0.000 0.556 399 M N 0.507 120.080 119.600 -0.044 0.000 2.530 399 M HA -0.065 4.414 4.480 -0.001 0.000 0.261 399 M C 1.647 177.928 176.300 -0.032 0.000 1.067 399 M CA 0.855 56.135 55.300 -0.034 0.000 1.071 399 M CB -0.775 31.810 32.600 -0.026 0.000 1.405 399 M HN 0.684 nan 8.290 nan 0.000 0.478 400 D N -0.303 120.076 120.400 -0.035 0.000 2.269 400 D HA 0.018 4.657 4.640 -0.001 0.000 0.208 400 D C 1.562 177.840 176.300 -0.036 0.000 0.963 400 D CA 1.565 55.545 54.000 -0.033 0.000 0.864 400 D CB 0.142 40.922 40.800 -0.033 0.000 0.936 400 D HN 0.491 nan 8.370 nan 0.000 0.505 401 G N -0.367 108.410 108.800 -0.039 0.000 2.195 401 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.246 401 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.246 401 G C 0.447 175.321 174.900 -0.043 0.000 0.984 401 G CA 0.592 45.667 45.100 -0.041 0.000 0.633 401 G HN 0.676 nan 8.290 nan 0.000 0.525 402 S N -0.672 115.002 115.700 -0.042 0.000 2.566 402 S HA 0.523 4.993 4.470 -0.001 0.000 0.280 402 S C 0.149 174.724 174.600 -0.042 0.000 1.343 402 S CA 0.222 58.397 58.200 -0.042 0.000 1.036 402 S CB 2.250 65.425 63.200 -0.041 0.000 0.866 402 S HN 1.214 nan 8.310 nan 0.000 0.526 403 V N 2.311 122.203 119.914 -0.037 0.000 2.588 403 V HA 0.556 4.675 4.120 -0.001 0.000 0.304 403 V C -0.173 175.910 176.094 -0.020 0.000 1.042 403 V CA -0.718 61.564 62.300 -0.030 0.000 0.877 403 V CB 1.560 33.367 31.823 -0.027 0.000 0.996 403 V HN 0.913 nan 8.190 nan 0.000 0.425 404 K N 3.549 123.943 120.400 -0.010 0.000 2.427 404 K HA 0.605 4.924 4.320 -0.001 0.000 0.252 404 K C -1.561 175.071 176.600 0.054 0.000 0.931 404 K CA -0.961 55.337 56.287 0.018 0.000 0.793 404 K CB 2.775 35.281 32.500 0.010 0.000 1.211 404 K HN 0.451 nan 8.250 nan 0.000 0.426 405 L N 2.028 123.318 121.223 0.112 0.000 2.276 405 L HA 0.413 4.753 4.340 -0.001 0.000 0.286 405 L C -0.106 176.969 176.870 0.342 0.000 1.061 405 L CA 0.669 55.623 54.840 0.190 0.000 0.807 405 L CB 1.401 43.573 42.059 0.188 0.000 1.177 405 L HN 0.703 nan 8.230 nan 0.000 0.429 406 T N 2.040 116.768 114.554 0.290 0.000 2.724 406 T HA 0.356 4.705 4.350 -0.001 0.000 0.274 406 T C -0.283 174.512 174.700 0.158 0.000 0.984 406 T CA 0.233 62.440 62.100 0.178 0.000 1.024 406 T CB 0.924 69.803 68.868 0.019 0.000 1.320 406 T HN 0.722 nan 8.240 nan 0.000 0.555 407 D N -0.611 119.698 120.400 -0.151 0.000 2.772 407 D HA -0.172 4.467 4.640 -0.001 0.000 0.233 407 D C 0.153 176.281 176.300 -0.288 0.000 1.143 407 D CA 1.255 55.146 54.000 -0.181 0.000 0.700 407 D CB -1.404 39.376 40.800 -0.034 0.000 1.076 407 D HN 0.453 nan 8.370 nan 0.000 0.430 408 F N -1.933 117.827 119.950 -0.316 0.000 2.641 408 F HA 0.640 5.166 4.527 -0.001 0.000 0.302 408 F C 1.074 176.751 175.800 -0.204 0.000 1.098 408 F CA 0.211 57.873 58.000 -0.563 0.000 1.318 408 F CB 0.225 38.925 39.000 -0.501 0.000 1.035 408 F HN 0.140 nan 8.300 nan 0.000 0.551 409 G N -0.478 108.152 108.800 -0.283 0.000 2.490 409 G HA2 0.194 4.154 3.960 -0.001 0.000 0.308 409 G HA3 0.194 4.154 3.960 -0.001 0.000 0.308 409 G C -0.865 173.987 174.900 -0.080 0.000 1.286 409 G CA -0.385 44.667 45.100 -0.080 0.000 0.825 409 G HN 0.054 nan 8.290 nan 0.000 0.479 410 F N 0.277 120.173 119.950 -0.089 0.000 2.149 410 F HA 0.080 4.607 4.527 -0.001 0.000 0.294 410 F C 2.663 178.416 175.800 -0.079 0.000 1.095 410 F CA 2.202 60.162 58.000 -0.066 0.000 1.276 410 F CB -0.267 38.717 39.000 -0.026 0.000 1.023 410 F HN 0.368 nan 8.300 nan 0.000 0.480 411 C N 0.664 119.963 119.300 -0.001 0.000 2.425 411 C HA 0.051 4.510 4.460 -0.001 0.000 0.277 411 C C 2.361 177.232 174.990 -0.198 0.000 1.280 411 C CA 1.057 60.042 59.018 -0.055 0.000 1.744 411 C CB -1.935 25.868 27.740 0.106 0.000 1.989 411 C HN 0.513 nan 8.230 nan 0.000 0.491 412 A N 1.068 123.691 122.820 -0.329 0.000 3.012 412 A HA 0.292 4.612 4.320 -0.001 0.000 0.295 412 A C 0.508 177.866 177.584 -0.377 0.000 1.338 412 A CA -0.314 51.475 52.037 -0.413 0.000 0.981 412 A CB -0.614 17.904 19.000 -0.803 0.000 1.091 412 A HN 0.808 nan 8.150 nan 0.000 0.602 413 Q N 0.112 119.719 119.800 -0.322 0.000 2.306 413 Q HA 0.453 4.792 4.340 -0.001 0.000 0.241 413 Q C -0.312 175.582 176.000 -0.177 0.000 0.948 413 Q CA -0.821 54.829 55.803 -0.255 0.000 0.886 413 Q CB 0.941 29.500 28.738 -0.298 0.000 1.227 413 Q HN 0.212 nan 8.270 nan 0.000 0.457 414 I N 4.031 124.527 120.570 -0.124 0.000 3.076 414 I HA -0.173 3.997 4.170 -0.001 0.000 0.287 414 I C 1.658 177.730 176.117 -0.075 0.000 1.204 414 I CA 0.952 62.204 61.300 -0.080 0.000 1.370 414 I CB -0.794 37.171 38.000 -0.059 0.000 1.444 414 I HN 1.001 nan 8.210 nan 0.000 0.549 415 T N 6.076 120.599 114.554 -0.052 0.000 2.653 415 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 415 T C -0.853 173.820 174.700 -0.046 0.000 1.037 415 T CA 0.559 62.636 62.100 -0.038 0.000 1.159 415 T CB -1.733 67.165 68.868 0.050 0.000 0.859 415 T HN 0.368 nan 8.240 nan 0.000 0.449 427 T N -1.283 113.347 114.554 0.125 0.000 2.925 427 T HA 0.645 4.994 4.350 -0.001 0.000 0.285 427 T C -2.156 172.461 174.700 -0.140 0.000 1.021 427 T CA -1.727 60.381 62.100 0.013 0.000 1.042 427 T CB 2.033 70.922 68.868 0.035 0.000 1.037 427 T HN 0.128 nan 8.240 nan 0.000 0.481 428 P HA 0.035 nan 4.420 nan 0.000 0.296 428 P C 0.755 177.523 177.300 -0.888 0.000 1.447 428 P CA 0.100 62.588 63.100 -1.020 0.000 0.750 428 P CB -1.147 30.096 31.700 -0.762 0.000 1.451 429 Y N -1.024 119.117 120.300 -0.266 0.000 2.264 429 Y HA -0.261 4.288 4.550 -0.001 0.000 0.282 429 Y C 1.639 177.660 175.900 0.203 0.000 1.204 429 Y CA 0.951 59.128 58.100 0.127 0.000 1.228 429 Y CB -1.952 36.737 38.460 0.381 0.000 0.971 429 Y HN 0.249 nan 8.280 nan 0.000 0.538 430 W N 0.041 121.262 121.300 -0.131 0.000 2.863 430 W HA 0.342 5.002 4.660 -0.001 0.000 0.258 430 W C 0.363 176.985 176.519 0.172 0.000 1.298 430 W CA -0.867 56.511 57.345 0.055 0.000 1.451 430 W CB -0.597 28.767 29.460 -0.160 0.000 1.107 430 W HN -0.179 nan 8.180 nan 0.000 0.641 431 M N 2.143 121.488 119.600 -0.425 0.000 2.245 431 M HA 0.294 4.774 4.480 -0.001 0.000 0.344 431 M C 0.733 176.862 176.300 -0.284 0.000 1.170 431 M CA 0.126 55.242 55.300 -0.308 0.000 1.135 431 M CB 0.461 32.753 32.600 -0.514 0.000 1.574 431 M HN 0.083 nan 8.290 nan 0.000 0.452 432 A N 4.113 126.645 122.820 -0.480 0.000 2.332 432 A HA 0.353 4.673 4.320 -0.001 0.000 0.258 432 A C -1.819 175.275 177.584 -0.816 0.000 1.087 432 A CA -1.375 50.002 52.037 -1.100 0.000 0.802 432 A CB -0.305 18.265 19.000 -0.717 0.000 1.042 432 A HN 0.605 nan 8.150 nan 0.000 0.489 433 P HA -0.214 nan 4.420 nan 0.000 0.215 433 P C 1.271 178.349 177.300 -0.370 0.000 1.157 433 P CA 1.723 64.489 63.100 -0.556 0.000 0.874 433 P CB 0.033 31.409 31.700 -0.540 0.000 0.790 434 E N -0.245 119.752 120.200 -0.338 0.000 2.333 434 E HA -0.096 4.253 4.350 -0.001 0.000 0.198 434 E C 1.631 178.126 176.600 -0.175 0.000 1.007 434 E CA 1.165 57.452 56.400 -0.189 0.000 0.845 434 E CB -1.025 28.611 29.700 -0.107 0.000 0.766 434 E HN 0.132 nan 8.360 nan 0.000 0.507 435 V N 1.149 120.877 119.914 -0.310 0.000 2.426 435 V HA -0.132 3.987 4.120 -0.001 0.000 0.242 435 V C 2.510 178.461 176.094 -0.238 0.000 1.036 435 V CA 1.039 63.126 62.300 -0.355 0.000 1.044 435 V CB -0.014 31.498 31.823 -0.518 0.000 0.688 435 V HN 0.102 nan 8.190 nan 0.000 0.462 436 V N 1.273 121.030 119.914 -0.262 0.000 2.913 436 V HA -0.141 3.979 4.120 -0.001 0.000 0.260 436 V C 2.119 178.125 176.094 -0.147 0.000 1.098 436 V CA 2.107 64.281 62.300 -0.212 0.000 1.121 436 V CB -1.006 30.670 31.823 -0.245 0.000 0.714 436 V HN 0.802 nan 8.190 nan 0.000 0.487 437 T N -3.319 111.154 114.554 -0.135 0.000 3.134 437 T HA 0.200 4.549 4.350 -0.001 0.000 0.260 437 T C 0.815 175.484 174.700 -0.053 0.000 1.027 437 T CA -0.490 61.557 62.100 -0.088 0.000 0.913 437 T CB 0.068 68.881 68.868 -0.092 0.000 1.046 437 T HN 0.247 nan 8.240 nan 0.000 0.553 438 R N 0.908 121.382 120.500 -0.043 0.000 3.525 438 R HA -0.110 4.229 4.340 -0.001 0.000 0.276 438 R C -0.421 175.895 176.300 0.027 0.000 1.116 438 R CA 0.607 56.709 56.100 0.004 0.000 0.745 438 R CB -1.988 28.311 30.300 -0.002 0.000 1.185 438 R HN 0.626 nan 8.270 nan 0.000 0.454 439 K N -0.075 120.346 120.400 0.036 0.000 2.148 439 K HA 0.629 4.949 4.320 -0.001 0.000 0.239 439 K C 0.386 177.050 176.600 0.108 0.000 1.018 439 K CA -0.155 56.157 56.287 0.042 0.000 0.923 439 K CB 0.861 33.367 32.500 0.010 0.000 1.117 439 K HN 0.198 nan 8.250 nan 0.000 0.477 440 A N 1.323 124.169 122.820 0.043 0.000 2.409 440 A HA 0.345 4.665 4.320 -0.001 0.000 0.262 440 A C -0.888 176.725 177.584 0.048 0.000 1.113 440 A CA -0.078 51.949 52.037 -0.017 0.000 0.790 440 A CB -0.415 18.552 19.000 -0.055 0.000 1.046 440 A HN 0.647 nan 8.150 nan 0.000 0.496 441 Y N 0.225 120.502 120.300 -0.038 0.000 2.665 441 Y HA 0.883 5.432 4.550 -0.001 0.000 0.336 441 Y C 0.378 176.257 175.900 -0.034 0.000 1.085 441 Y CA -0.738 57.338 58.100 -0.040 0.000 1.096 441 Y CB 0.826 39.260 38.460 -0.044 0.000 1.301 441 Y HN 0.814 nan 8.280 nan 0.000 0.493 442 G N -0.614 108.285 108.800 0.164 0.000 3.222 442 G HA2 0.489 4.448 3.960 -0.001 0.000 0.263 442 G HA3 0.489 4.448 3.960 -0.001 0.000 0.263 442 G C -2.494 172.448 174.900 0.070 0.000 1.312 442 G CA -1.905 43.220 45.100 0.043 0.000 0.934 442 G HN 0.378 nan 8.290 nan 0.000 0.577 443 P HA -0.086 nan 4.420 nan 0.000 0.216 443 P C 1.527 178.742 177.300 -0.141 0.000 1.153 443 P CA 1.393 64.275 63.100 -0.364 0.000 0.858 443 P CB 0.147 31.358 31.700 -0.815 0.000 0.789 444 K N -0.293 120.085 120.400 -0.038 0.000 2.442 444 K HA -0.098 4.221 4.320 -0.001 0.000 0.200 444 K C 1.691 178.381 176.600 0.149 0.000 1.045 444 K CA 1.277 57.609 56.287 0.076 0.000 0.937 444 K CB -0.707 31.834 32.500 0.068 0.000 0.757 444 K HN 0.216 nan 8.250 nan 0.000 0.474 445 V N -1.567 118.433 119.914 0.143 0.000 2.970 445 V HA -0.158 3.962 4.120 -0.001 0.000 0.260 445 V C 1.320 177.553 176.094 0.231 0.000 1.100 445 V CA 1.592 63.977 62.300 0.142 0.000 1.122 445 V CB -0.210 31.623 31.823 0.016 0.000 0.721 445 V HN 0.108 nan 8.190 nan 0.000 0.483 446 D N 0.642 121.191 120.400 0.248 0.000 2.234 446 D HA 0.026 4.665 4.640 -0.001 0.000 0.205 446 D C 2.176 178.606 176.300 0.217 0.000 0.962 446 D CA 1.005 55.159 54.000 0.257 0.000 0.855 446 D CB 0.129 41.133 40.800 0.340 0.000 0.951 446 D HN 0.420 nan 8.370 nan 0.000 0.500 447 I N 0.476 121.178 120.570 0.219 0.000 2.252 447 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 447 I C 2.374 178.555 176.117 0.108 0.000 1.102 447 I CA 0.692 62.077 61.300 0.141 0.000 1.385 447 I CB -1.022 37.049 38.000 0.118 0.000 1.064 447 I HN 0.245 nan 8.210 nan 0.000 0.414 448 W N 2.241 123.556 121.300 0.025 0.000 2.355 448 W HA -0.202 4.457 4.660 -0.000 0.000 0.309 448 W C 2.544 179.097 176.519 0.056 0.000 1.206 448 W CA 1.778 59.132 57.345 0.014 0.000 1.284 448 W CB -0.372 29.095 29.460 0.010 0.000 1.145 448 W HN 0.088 nan 8.180 nan 0.000 0.502 449 S N 1.322 117.232 115.700 0.350 0.000 2.383 449 S HA -0.237 4.233 4.470 -0.001 0.000 0.229 449 S C 1.718 176.397 174.600 0.133 0.000 1.030 449 S CA 1.536 59.915 58.200 0.298 0.000 1.002 449 S CB -0.841 62.536 63.200 0.295 0.000 0.829 449 S HN 0.245 nan 8.310 nan 0.000 0.467 450 L N 2.094 123.368 121.223 0.085 0.000 2.046 450 L HA 0.006 4.346 4.340 -0.001 0.000 0.208 450 L C 2.249 179.142 176.870 0.038 0.000 1.077 450 L CA 1.938 56.822 54.840 0.072 0.000 0.747 450 L CB -1.322 40.793 42.059 0.094 0.000 0.896 450 L HN 0.303 nan 8.230 nan 0.000 0.432 451 G N -0.157 108.575 108.800 -0.113 0.000 2.421 451 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.216 451 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.216 451 G C 1.515 176.318 174.900 -0.162 0.000 1.171 451 G CA 0.916 45.875 45.100 -0.235 0.000 0.775 451 G HN 0.358 nan 8.290 nan 0.000 0.543 452 I N 0.702 121.185 120.570 -0.145 0.000 2.208 452 I HA -0.157 4.012 4.170 -0.001 0.000 0.245 452 I C 2.652 178.834 176.117 0.107 0.000 1.097 452 I CA 1.281 62.587 61.300 0.010 0.000 1.363 452 I CB -1.012 37.115 38.000 0.213 0.000 1.051 452 I HN 0.267 nan 8.210 nan 0.000 0.413 453 M N 0.766 120.447 119.600 0.135 0.000 2.086 453 M HA -0.189 4.290 4.480 -0.001 0.000 0.261 453 M C 2.428 178.807 176.300 0.132 0.000 1.067 453 M CA 2.241 57.628 55.300 0.144 0.000 1.116 453 M CB -0.125 32.543 32.600 0.113 0.000 1.348 453 M HN 0.197 nan 8.290 nan 0.000 0.407 454 A N 0.786 123.702 122.820 0.161 0.000 1.917 454 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 454 A C 1.942 179.653 177.584 0.212 0.000 1.182 454 A CA 1.686 53.877 52.037 0.257 0.000 0.633 454 A CB -0.988 18.262 19.000 0.416 0.000 0.819 454 A HN 0.576 nan 8.150 nan 0.000 0.448 455 I N -0.089 120.526 120.570 0.075 0.000 2.226 455 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 455 I C 2.448 178.577 176.117 0.020 0.000 1.100 455 I CA 1.856 63.157 61.300 0.003 0.000 1.374 455 I CB -1.368 36.577 38.000 -0.091 0.000 1.057 455 I HN 0.615 nan 8.210 nan 0.000 0.413 456 E N 0.700 120.915 120.200 0.026 0.000 2.085 456 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 456 E C 2.369 178.985 176.600 0.027 0.000 0.994 456 E CA 1.272 57.673 56.400 0.002 0.000 0.801 456 E CB 0.012 29.729 29.700 0.028 0.000 0.743 456 E HN 0.386 nan 8.360 nan 0.000 0.453 457 M N 0.009 119.650 119.600 0.067 0.000 2.086 457 M HA -0.156 4.323 4.480 -0.001 0.000 0.261 457 M C 2.453 178.790 176.300 0.062 0.000 1.067 457 M CA 1.056 56.394 55.300 0.063 0.000 1.116 457 M CB -0.241 32.406 32.600 0.079 0.000 1.348 457 M HN 0.208 nan 8.290 nan 0.000 0.407 458 I N 0.632 121.267 120.570 0.109 0.000 2.394 458 I HA -0.212 3.958 4.170 -0.001 0.000 0.251 458 I C 2.086 178.236 176.117 0.056 0.000 1.136 458 I CA 1.558 62.927 61.300 0.114 0.000 1.425 458 I CB -0.190 37.953 38.000 0.240 0.000 1.079 458 I HN 0.205 nan 8.210 nan 0.000 0.425 459 E N 0.285 120.501 120.200 0.027 0.000 2.447 459 E HA 0.166 4.515 4.350 -0.001 0.000 0.195 459 E C 1.571 178.163 176.600 -0.013 0.000 1.028 459 E CA 0.738 57.134 56.400 -0.007 0.000 0.876 459 E CB -0.215 29.460 29.700 -0.041 0.000 0.885 459 E HN 0.460 nan 8.360 nan 0.000 0.500 460 G N 2.422 111.219 108.800 -0.004 0.000 2.305 460 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.287 460 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.287 460 G C 0.016 174.902 174.900 -0.023 0.000 1.036 460 G CA 1.191 46.287 45.100 -0.008 0.000 0.887 460 G HN 0.330 nan 8.290 nan 0.000 0.505 461 E N -0.952 119.223 120.200 -0.042 0.000 2.472 461 E HA 0.347 4.697 4.350 -0.001 0.000 0.290 461 E C -2.947 173.568 176.600 -0.142 0.000 1.059 461 E CA -1.696 54.661 56.400 -0.072 0.000 0.861 461 E CB 1.103 30.765 29.700 -0.063 0.000 1.213 461 E HN -0.007 nan 8.360 nan 0.000 0.425 462 P HA 0.006 nan 4.420 nan 0.000 0.267 462 P C -2.139 174.923 177.300 -0.396 0.000 1.195 462 P CA -0.644 62.168 63.100 -0.480 0.000 0.773 462 P CB 0.149 31.484 31.700 -0.608 0.000 0.837 463 P HA -0.147 nan 4.420 nan 0.000 0.212 463 P C 0.144 177.110 177.300 -0.557 0.000 1.178 463 P CA 1.848 64.648 63.100 -0.500 0.000 0.915 463 P CB -0.210 31.244 31.700 -0.409 0.000 0.788 464 Y N -1.886 118.376 120.300 -0.062 0.000 2.764 464 Y HA 0.195 4.744 4.550 -0.001 0.000 0.350 464 Y C 1.429 177.329 175.900 -0.001 0.000 0.982 464 Y CA -0.574 57.526 58.100 -0.001 0.000 1.431 464 Y CB -0.538 37.953 38.460 0.051 0.000 1.326 464 Y HN -0.171 nan 8.280 nan 0.000 0.550 465 L N 0.844 122.092 121.223 0.043 0.000 2.017 465 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 465 L C 1.321 178.226 176.870 0.058 0.000 1.073 465 L CA 1.710 56.575 54.840 0.041 0.000 0.745 465 L CB -0.242 41.812 42.059 -0.009 0.000 0.894 465 L HN 0.411 nan 8.230 nan 0.000 0.432 466 N N 0.092 118.822 118.700 0.049 0.000 2.389 466 N HA 0.057 4.796 4.740 -0.001 0.000 0.237 466 N C -0.330 175.223 175.510 0.072 0.000 1.148 466 N CA 0.117 53.197 53.050 0.049 0.000 0.854 466 N CB 0.339 38.843 38.487 0.030 0.000 1.115 466 N HN 0.276 nan 8.380 nan 0.000 0.492 467 E N 0.380 120.641 120.200 0.102 0.000 2.293 467 E HA 0.215 4.564 4.350 -0.001 0.000 0.270 467 E C -0.771 175.876 176.600 0.079 0.000 0.879 467 E CA -0.844 55.621 56.400 0.109 0.000 0.756 467 E CB 1.311 31.122 29.700 0.185 0.000 1.208 467 E HN 0.149 nan 8.360 nan 0.000 0.428 468 N N 3.901 122.633 118.700 0.053 0.000 2.441 468 N HA 0.081 4.821 4.740 -0.001 0.000 0.251 468 N C -1.901 173.618 175.510 0.015 0.000 1.242 468 N CA -0.710 52.358 53.050 0.030 0.000 0.898 468 N CB 0.903 39.401 38.487 0.018 0.000 1.100 468 N HN 0.229 nan 8.380 nan 0.000 0.443 469 P HA -0.216 nan 4.420 nan 0.000 0.213 469 P C 1.524 178.795 177.300 -0.048 0.000 1.170 469 P CA 0.789 63.876 63.100 -0.022 0.000 0.902 469 P CB 0.051 31.743 31.700 -0.013 0.000 0.789 470 L N -0.197 121.008 121.223 -0.030 0.000 2.012 470 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 470 L C 2.456 179.325 176.870 -0.003 0.000 1.073 470 L CA 2.084 56.909 54.840 -0.026 0.000 0.748 470 L CB -0.996 41.050 42.059 -0.022 0.000 0.891 470 L HN -0.056 nan 8.230 nan 0.000 0.431 471 R N -0.482 120.022 120.500 0.007 0.000 2.096 471 R HA -0.150 4.190 4.340 -0.001 0.000 0.235 471 R C 2.254 178.571 176.300 0.028 0.000 1.127 471 R CA 1.499 57.636 56.100 0.062 0.000 0.968 471 R CB -0.168 30.165 30.300 0.055 0.000 0.861 471 R HN 0.463 nan 8.270 nan 0.000 0.440 472 A N 0.960 123.717 122.820 -0.104 0.000 1.902 472 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 472 A C 2.167 179.487 177.584 -0.441 0.000 1.181 472 A CA 1.280 53.071 52.037 -0.410 0.000 0.623 472 A CB -0.566 18.168 19.000 -0.445 0.000 0.818 472 A HN 0.347 nan 8.150 nan 0.000 0.443 473 L N -2.010 119.064 121.223 -0.247 0.000 2.046 473 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 473 L C 2.613 179.393 176.870 -0.150 0.000 1.077 473 L CA 1.891 56.607 54.840 -0.207 0.000 0.747 473 L CB -0.706 41.273 42.059 -0.132 0.000 0.896 473 L HN 0.613 nan 8.230 nan 0.000 0.432 474 Y N 0.804 121.013 120.300 -0.151 0.000 2.128 474 Y HA -0.255 4.294 4.550 -0.001 0.000 0.284 474 Y C 2.312 178.160 175.900 -0.087 0.000 1.154 474 Y CA 1.517 59.556 58.100 -0.102 0.000 1.149 474 Y CB -0.367 38.050 38.460 -0.072 0.000 0.976 474 Y HN -0.015 nan 8.280 nan 0.000 0.505 475 L N -0.322 120.722 121.223 -0.298 0.000 2.042 475 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 475 L C 2.498 179.245 176.870 -0.206 0.000 1.076 475 L CA 1.606 56.288 54.840 -0.264 0.000 0.749 475 L CB -0.614 41.445 42.059 -0.002 0.000 0.893 475 L HN 0.288 nan 8.230 nan 0.000 0.432 476 I N -0.135 120.307 120.570 -0.213 0.000 2.226 476 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 476 I C 2.788 178.788 176.117 -0.194 0.000 1.100 476 I CA 1.195 62.427 61.300 -0.114 0.000 1.374 476 I CB -0.461 37.434 38.000 -0.176 0.000 1.057 476 I HN 0.199 nan 8.210 nan 0.000 0.413 477 A N 0.448 123.109 122.820 -0.265 0.000 1.972 477 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 477 A C 2.357 179.788 177.584 -0.255 0.000 1.169 477 A CA 2.485 54.367 52.037 -0.257 0.000 0.635 477 A CB -0.820 18.051 19.000 -0.214 0.000 0.810 477 A HN 0.551 nan 8.150 nan 0.000 0.446 478 T N -4.293 110.052 114.554 -0.349 0.000 3.071 478 T HA 0.054 4.403 4.350 -0.001 0.000 0.239 478 T C 1.560 176.166 174.700 -0.157 0.000 0.997 478 T CA 0.712 62.644 62.100 -0.281 0.000 1.134 478 T CB -0.366 68.241 68.868 -0.436 0.000 0.928 478 T HN 0.230 nan 8.240 nan 0.000 0.453 479 N N 1.587 120.201 118.700 -0.143 0.000 2.300 479 N HA 0.269 5.009 4.740 -0.001 0.000 0.179 479 N C 1.635 177.180 175.510 0.059 0.000 1.016 479 N CA 1.311 54.346 53.050 -0.025 0.000 0.876 479 N CB -0.233 38.257 38.487 0.005 0.000 0.979 479 N HN 0.767 nan 8.380 nan 0.000 0.432 480 G N -0.085 108.779 108.800 0.106 0.000 2.779 480 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.284 480 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.284 480 G C 0.221 175.376 174.900 0.424 0.000 1.326 480 G CA 0.538 45.840 45.100 0.336 0.000 0.983 480 G HN 0.592 nan 8.290 nan 0.000 0.555 481 T N 2.726 117.417 114.554 0.229 0.000 2.932 481 T HA 0.541 4.891 4.350 -0.001 0.000 0.312 481 T C -1.353 173.375 174.700 0.048 0.000 1.071 481 T CA 0.232 62.349 62.100 0.028 0.000 1.128 481 T CB 1.198 69.990 68.868 -0.127 0.000 0.984 481 T HN 0.511 nan 8.240 nan 0.000 0.549 482 P HA 0.302 nan 4.420 nan 0.000 0.286 482 P C -0.695 176.537 177.300 -0.113 0.000 1.293 482 P CA -0.661 62.370 63.100 -0.114 0.000 0.770 482 P CB 0.364 31.866 31.700 -0.329 0.000 1.206 483 E N 0.474 120.598 120.200 -0.127 0.000 2.156 483 E HA 0.275 4.624 4.350 -0.001 0.000 0.279 483 E C -0.924 175.611 176.600 -0.108 0.000 0.965 483 E CA -0.605 55.740 56.400 -0.093 0.000 0.789 483 E CB 0.346 30.012 29.700 -0.057 0.000 1.098 483 E HN 0.174 nan 8.360 nan 0.000 0.397 484 L N 4.503 125.668 121.223 -0.096 0.000 2.326 484 L HA 0.114 4.454 4.340 -0.001 0.000 0.278 484 L C 1.519 178.353 176.870 -0.061 0.000 1.092 484 L CA 0.279 55.067 54.840 -0.087 0.000 0.810 484 L CB 1.250 43.254 42.059 -0.091 0.000 1.153 484 L HN 0.828 nan 8.230 nan 0.000 0.439 485 Q N 1.892 121.661 119.800 -0.052 0.000 2.170 485 Q HA -0.133 4.206 4.340 -0.001 0.000 0.203 485 Q C -0.200 175.785 176.000 -0.026 0.000 0.976 485 Q CA 1.351 57.132 55.803 -0.036 0.000 0.858 485 Q CB 0.189 28.908 28.738 -0.031 0.000 0.907 485 Q HN 0.575 nan 8.270 nan 0.000 0.433 486 N N -0.979 117.706 118.700 -0.025 0.000 2.732 486 N HA 0.133 4.873 4.740 -0.001 0.000 0.235 486 N C -2.415 173.084 175.510 -0.018 0.000 1.466 486 N CA -0.742 52.298 53.050 -0.017 0.000 0.751 486 N CB 1.534 40.018 38.487 -0.006 0.000 1.317 486 N HN -0.142 nan 8.380 nan 0.000 0.525 487 P HA -0.189 nan 4.420 nan 0.000 0.218 487 P C 0.596 177.881 177.300 -0.025 0.000 1.146 487 P CA 1.318 64.391 63.100 -0.045 0.000 0.813 487 P CB 0.395 32.061 31.700 -0.056 0.000 0.778 488 E N 0.148 120.340 120.200 -0.012 0.000 2.077 488 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 488 E C 1.749 178.357 176.600 0.014 0.000 0.989 488 E CA 1.176 57.576 56.400 -0.001 0.000 0.800 488 E CB -0.873 28.827 29.700 0.000 0.000 0.746 488 E HN 0.271 nan 8.360 nan 0.000 0.452 489 K N 0.703 121.114 120.400 0.018 0.000 2.074 489 K HA -0.112 4.207 4.320 -0.001 0.000 0.209 489 K C 0.693 177.329 176.600 0.060 0.000 1.048 489 K CA 0.751 57.058 56.287 0.034 0.000 0.926 489 K CB -0.578 31.941 32.500 0.032 0.000 0.713 489 K HN 0.131 nan 8.250 nan 0.000 0.444 490 L N 1.814 123.082 121.223 0.074 0.000 2.482 490 L HA -0.019 4.321 4.340 -0.001 0.000 0.273 490 L C 1.031 177.973 176.870 0.120 0.000 1.228 490 L CA -0.358 54.570 54.840 0.146 0.000 0.827 490 L CB 0.132 42.264 42.059 0.122 0.000 1.099 490 L HN 0.202 nan 8.230 nan 0.000 0.494 491 S N 0.626 116.434 115.700 0.181 0.000 2.681 491 S HA 0.439 4.908 4.470 -0.001 0.000 0.270 491 S C 0.873 175.544 174.600 0.119 0.000 1.209 491 S CA -0.203 58.081 58.200 0.140 0.000 0.988 491 S CB 1.560 64.860 63.200 0.166 0.000 1.006 491 S HN 0.676 nan 8.310 nan 0.000 0.558 492 A N 0.797 123.678 122.820 0.101 0.000 1.897 492 A HA 0.061 4.381 4.320 -0.001 0.000 0.215 492 A C 2.138 179.795 177.584 0.122 0.000 1.181 492 A CA 1.284 53.370 52.037 0.082 0.000 0.620 492 A CB -1.217 17.823 19.000 0.067 0.000 0.821 492 A HN 0.988 nan 8.150 nan 0.000 0.443 493 I N -4.200 116.482 120.570 0.187 0.000 2.394 493 I HA -0.091 4.079 4.170 -0.001 0.000 0.251 493 I C 2.296 178.600 176.117 0.310 0.000 1.136 493 I CA 1.442 62.919 61.300 0.295 0.000 1.425 493 I CB -0.493 37.709 38.000 0.337 0.000 1.079 493 I HN 0.178 nan 8.210 nan 0.000 0.425 494 F N 2.771 122.670 119.950 -0.085 0.000 2.098 494 F HA 0.015 4.542 4.527 -0.001 0.000 0.294 494 F C 2.686 178.316 175.800 -0.283 0.000 1.107 494 F CA 1.253 58.910 58.000 -0.573 0.000 1.234 494 F CB -0.610 38.080 39.000 -0.517 0.000 1.002 494 F HN -0.117 nan 8.300 nan 0.000 0.472 495 R N 0.172 120.537 120.500 -0.225 0.000 2.105 495 R HA -0.206 4.134 4.340 -0.001 0.000 0.239 495 R C 2.178 178.369 176.300 -0.181 0.000 1.135 495 R CA 1.620 57.542 56.100 -0.297 0.000 0.967 495 R CB -0.874 29.329 30.300 -0.162 0.000 0.861 495 R HN 0.402 nan 8.270 nan 0.000 0.442 496 D N 0.235 120.621 120.400 -0.023 0.000 2.117 496 D HA -0.192 4.447 4.640 -0.001 0.000 0.197 496 D C 1.690 178.003 176.300 0.023 0.000 0.987 496 D CA 1.008 55.048 54.000 0.068 0.000 0.829 496 D CB 0.021 40.954 40.800 0.221 0.000 0.961 496 D HN 0.092 nan 8.370 nan 0.000 0.460 497 F N 1.575 121.381 119.950 -0.241 0.000 2.069 497 F HA -0.154 4.373 4.527 -0.001 0.000 0.298 497 F C 2.312 177.883 175.800 -0.382 0.000 1.113 497 F CA 1.243 58.908 58.000 -0.557 0.000 1.214 497 F CB -0.627 38.008 39.000 -0.609 0.000 0.978 497 F HN -0.090 nan 8.300 nan 0.000 0.474 498 L N 0.172 121.105 121.223 -0.484 0.000 2.127 498 L HA -0.270 4.070 4.340 -0.001 0.000 0.211 498 L C 1.994 178.584 176.870 -0.466 0.000 1.089 498 L CA 1.807 56.311 54.840 -0.559 0.000 0.757 498 L CB -0.891 40.821 42.059 -0.579 0.000 0.899 498 L HN 0.228 nan 8.230 nan 0.000 0.434 499 N N -0.809 117.691 118.700 -0.334 0.000 2.216 499 N HA -0.096 4.644 4.740 -0.001 0.000 0.183 499 N C 1.913 177.300 175.510 -0.204 0.000 1.017 499 N CA 0.578 53.492 53.050 -0.227 0.000 0.861 499 N CB 0.063 38.470 38.487 -0.132 0.000 0.986 499 N HN 0.105 nan 8.380 nan 0.000 0.428 500 R N 0.016 120.380 120.500 -0.227 0.000 2.115 500 R HA 0.031 4.370 4.340 -0.001 0.000 0.230 500 R C 1.900 178.065 176.300 -0.225 0.000 1.111 500 R CA 0.700 56.701 56.100 -0.165 0.000 0.976 500 R CB -0.887 29.341 30.300 -0.119 0.000 0.870 500 R HN 0.377 nan 8.270 nan 0.000 0.445 501 C N 0.163 119.216 119.300 -0.412 0.000 2.486 501 C HA 0.077 4.537 4.460 -0.001 0.000 0.279 501 C C 1.939 176.731 174.990 -0.330 0.000 1.302 501 C CA 0.149 58.931 59.018 -0.393 0.000 1.720 501 C CB -0.526 26.853 27.740 -0.602 0.000 2.030 501 C HN 0.286 nan 8.230 nan 0.000 0.490 502 L N 0.880 121.838 121.223 -0.441 0.000 3.001 502 L HA 0.244 4.584 4.340 -0.001 0.000 0.234 502 L C -0.205 176.592 176.870 -0.122 0.000 1.321 502 L CA 0.154 54.617 54.840 -0.628 0.000 1.138 502 L CB -0.631 40.941 42.059 -0.811 0.000 1.503 502 L HN 0.300 nan 8.230 nan 0.000 0.487 503 D N 0.509 120.956 120.400 0.078 0.000 2.249 503 D HA 0.175 4.815 4.640 -0.001 0.000 0.246 503 D C 0.989 177.462 176.300 0.290 0.000 1.114 503 D CA -0.155 53.931 54.000 0.144 0.000 0.854 503 D CB 1.652 42.489 40.800 0.062 0.000 1.132 503 D HN 0.188 nan 8.370 nan 0.000 0.461 504 M N 0.943 120.689 119.600 0.243 0.000 2.213 504 M HA -0.133 4.347 4.480 -0.001 0.000 0.263 504 M C 0.772 177.097 176.300 0.041 0.000 1.062 504 M CA 0.905 56.277 55.300 0.120 0.000 1.105 504 M CB 0.066 32.694 32.600 0.048 0.000 1.385 504 M HN 0.268 nan 8.290 nan 0.000 0.417 505 D N 1.288 121.717 120.400 0.048 0.000 2.367 505 D HA 0.036 4.676 4.640 -0.001 0.000 0.255 505 D C 0.990 177.312 176.300 0.037 0.000 1.300 505 D CA 0.014 54.029 54.000 0.026 0.000 0.959 505 D CB 0.938 41.752 40.800 0.023 0.000 1.064 505 D HN -0.081 nan 8.370 nan 0.000 0.509 506 V N 4.126 124.054 119.914 0.023 0.000 2.311 506 V HA -0.294 3.826 4.120 -0.001 0.000 0.256 506 V C 2.211 178.326 176.094 0.036 0.000 1.077 506 V CA 2.001 64.321 62.300 0.033 0.000 1.067 506 V CB -0.368 31.464 31.823 0.016 0.000 0.659 506 V HN 0.505 nan 8.190 nan 0.000 0.451 507 E N -0.614 119.600 120.200 0.025 0.000 2.435 507 E HA -0.046 4.303 4.350 -0.001 0.000 0.195 507 E C 1.964 178.580 176.600 0.027 0.000 1.029 507 E CA 0.623 57.037 56.400 0.023 0.000 0.865 507 E CB -0.025 29.683 29.700 0.014 0.000 0.833 507 E HN 0.550 nan 8.360 nan 0.000 0.510 508 K N -0.368 120.050 120.400 0.030 0.000 2.393 508 K HA 0.120 4.440 4.320 -0.001 0.000 0.193 508 K C 0.583 177.204 176.600 0.034 0.000 1.026 508 K CA -0.211 56.093 56.287 0.029 0.000 1.064 508 K CB 0.474 32.990 32.500 0.026 0.000 0.833 508 K HN -0.122 nan 8.250 nan 0.000 0.521 509 R N 1.326 121.854 120.500 0.046 0.000 2.389 509 R HA 0.083 4.423 4.340 -0.001 0.000 0.295 509 R C 0.107 176.432 176.300 0.041 0.000 1.075 509 R CA -0.098 56.032 56.100 0.051 0.000 1.005 509 R CB 0.638 30.994 30.300 0.093 0.000 0.987 509 R HN 0.075 nan 8.270 nan 0.000 0.452 510 G N 2.165 110.978 108.800 0.021 0.000 2.559 510 G HA2 0.076 4.036 3.960 -0.001 0.000 0.235 510 G HA3 0.076 4.036 3.960 -0.001 0.000 0.235 510 G C -0.338 174.595 174.900 0.055 0.000 1.266 510 G CA -0.234 44.887 45.100 0.035 0.000 0.847 510 G HN 0.729 nan 8.290 nan 0.000 0.583 511 S N 0.495 116.240 115.700 0.075 0.000 2.745 511 S HA 0.662 5.131 4.470 -0.001 0.000 0.292 511 S C 1.530 176.205 174.600 0.126 0.000 1.133 511 S CA 0.071 58.330 58.200 0.099 0.000 0.998 511 S CB 1.685 64.938 63.200 0.087 0.000 1.087 511 S HN 1.226 nan 8.310 nan 0.000 0.551 512 A N 1.355 124.277 122.820 0.169 0.000 1.845 512 A HA -0.090 4.230 4.320 -0.001 0.000 0.215 512 A C 2.135 179.800 177.584 0.135 0.000 1.195 512 A CA 1.949 54.082 52.037 0.159 0.000 0.616 512 A CB -1.252 17.847 19.000 0.165 0.000 0.832 512 A HN 0.958 nan 8.150 nan 0.000 0.443 513 K N -0.195 120.279 120.400 0.124 0.000 2.015 513 K HA -0.261 4.059 4.320 -0.001 0.000 0.216 513 K C 1.976 178.640 176.600 0.106 0.000 1.052 513 K CA 2.124 58.473 56.287 0.103 0.000 0.937 513 K CB -0.303 32.251 32.500 0.089 0.000 0.719 513 K HN 0.646 nan 8.250 nan 0.000 0.446 514 E N 0.462 120.725 120.200 0.104 0.000 2.097 514 E HA -0.222 4.127 4.350 -0.001 0.000 0.196 514 E C 2.066 178.755 176.600 0.149 0.000 1.000 514 E CA 1.439 57.904 56.400 0.108 0.000 0.804 514 E CB -0.185 29.573 29.700 0.095 0.000 0.740 514 E HN 0.348 nan 8.360 nan 0.000 0.454 515 L N 0.800 122.126 121.223 0.171 0.000 2.456 515 L HA -0.122 4.217 4.340 -0.001 0.000 0.224 515 L C 2.188 179.222 176.870 0.273 0.000 1.148 515 L CA 0.288 55.278 54.840 0.249 0.000 0.825 515 L CB -0.202 41.991 42.059 0.224 0.000 0.937 515 L HN 0.177 nan 8.230 nan 0.000 0.450 516 L N -1.016 120.318 121.223 0.185 0.000 2.093 516 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 516 L C 2.203 179.159 176.870 0.142 0.000 1.085 516 L CA 0.912 55.839 54.840 0.145 0.000 0.755 516 L CB -0.341 41.778 42.059 0.099 0.000 0.904 516 L HN 0.221 nan 8.230 nan 0.000 0.435 517 Q N -1.042 118.842 119.800 0.140 0.000 2.515 517 Q HA -0.032 4.308 4.340 -0.001 0.000 0.212 517 Q C 0.527 176.608 176.000 0.136 0.000 0.970 517 Q CA 0.314 56.182 55.803 0.109 0.000 0.941 517 Q CB -0.379 28.407 28.738 0.080 0.000 0.998 517 Q HN 0.266 nan 8.270 nan 0.000 0.518 518 H N 0.176 119.329 119.070 0.139 0.000 2.803 518 H HA -0.027 4.528 4.556 -0.001 0.000 0.330 518 H C 0.855 176.274 175.328 0.151 0.000 1.057 518 H CA 0.195 56.355 56.048 0.186 0.000 1.458 518 H CB 1.217 31.180 29.762 0.334 0.000 1.470 518 H HN 0.079 nan 8.280 nan 0.000 0.560 519 Q N 4.232 124.006 119.800 -0.045 0.000 2.217 519 Q HA -0.195 4.145 4.340 -0.001 0.000 0.209 519 Q C 1.712 177.864 176.000 0.252 0.000 0.988 519 Q CA 1.650 57.493 55.803 0.067 0.000 0.878 519 Q CB -0.531 28.187 28.738 -0.034 0.000 0.909 519 Q HN 0.710 nan 8.270 nan 0.000 0.424 520 F N -0.087 120.104 119.950 0.401 0.000 2.126 520 F HA -0.173 4.353 4.527 -0.001 0.000 0.299 520 F C 1.435 177.196 175.800 -0.064 0.000 1.096 520 F CA 1.410 59.489 58.000 0.131 0.000 1.255 520 F CB -0.321 38.676 39.000 -0.005 0.000 0.997 520 F HN 0.136 nan 8.300 nan 0.000 0.479 521 L N -0.000 121.102 121.223 -0.200 0.000 2.083 521 L HA -0.223 4.117 4.340 -0.001 0.000 0.209 521 L C 2.395 179.107 176.870 -0.263 0.000 1.083 521 L CA 1.108 55.742 54.840 -0.344 0.000 0.752 521 L CB -0.930 41.047 42.059 -0.137 0.000 0.899 521 L HN -0.029 nan 8.230 nan 0.000 0.433 522 K N 0.401 120.723 120.400 -0.131 0.000 2.286 522 K HA -0.137 4.182 4.320 -0.001 0.000 0.203 522 K C 1.654 178.172 176.600 -0.135 0.000 1.045 522 K CA 1.253 57.480 56.287 -0.099 0.000 0.935 522 K CB -0.351 32.125 32.500 -0.041 0.000 0.737 522 K HN 0.289 nan 8.250 nan 0.000 0.460 523 I N 0.794 121.239 120.570 -0.208 0.000 3.684 523 I HA 0.016 4.185 4.170 -0.001 0.000 0.304 523 I C 0.614 176.565 176.117 -0.278 0.000 1.278 523 I CA -0.310 60.864 61.300 -0.209 0.000 1.272 523 I CB -0.705 37.185 38.000 -0.184 0.000 1.029 523 I HN -0.103 nan 8.210 nan 0.000 0.458 524 A N 0.877 123.508 122.820 -0.314 0.000 2.498 524 A HA 0.170 4.489 4.320 -0.001 0.000 0.239 524 A C 0.804 178.274 177.584 -0.190 0.000 1.068 524 A CA 0.156 52.016 52.037 -0.294 0.000 0.766 524 A CB 0.105 18.943 19.000 -0.271 0.000 1.003 524 A HN 0.248 nan 8.150 nan 0.000 0.497 525 K N 1.386 121.682 120.400 -0.173 0.000 2.209 525 K HA 0.447 4.767 4.320 -0.001 0.000 0.238 525 K C -2.511 174.026 176.600 -0.105 0.000 1.028 525 K CA -1.575 54.639 56.287 -0.122 0.000 0.935 525 K CB 0.274 32.708 32.500 -0.110 0.000 1.162 525 K HN 0.442 nan 8.250 nan 0.000 0.485 526 P HA 0.112 nan 4.420 nan 0.000 0.279 526 P C 0.304 177.564 177.300 -0.068 0.000 1.239 526 P CA -0.104 62.954 63.100 -0.069 0.000 0.789 526 P CB 0.561 32.228 31.700 -0.055 0.000 0.933 527 L N 1.276 122.461 121.223 -0.064 0.000 2.127 527 L HA -0.228 4.112 4.340 -0.001 0.000 0.211 527 L C 2.144 178.984 176.870 -0.050 0.000 1.089 527 L CA 1.913 56.718 54.840 -0.059 0.000 0.757 527 L CB -0.863 41.164 42.059 -0.054 0.000 0.899 527 L HN 0.456 nan 8.230 nan 0.000 0.434 528 S N -1.747 113.926 115.700 -0.046 0.000 2.465 528 S HA -0.203 4.266 4.470 -0.001 0.000 0.241 528 S C 2.030 176.607 174.600 -0.039 0.000 1.000 528 S CA 1.194 59.371 58.200 -0.039 0.000 0.964 528 S CB -0.468 62.711 63.200 -0.035 0.000 0.763 528 S HN 0.421 nan 8.310 nan 0.000 0.512 529 S N 0.921 116.594 115.700 -0.046 0.000 2.507 529 S HA 0.138 4.608 4.470 -0.001 0.000 0.235 529 S C 1.461 176.036 174.600 -0.043 0.000 0.988 529 S CA 0.450 58.622 58.200 -0.046 0.000 0.944 529 S CB -0.573 62.594 63.200 -0.056 0.000 0.762 529 S HN 0.633 nan 8.310 nan 0.000 0.526 530 L N 0.312 121.510 121.223 -0.043 0.000 2.416 530 L HA 0.066 4.406 4.340 -0.001 0.000 0.216 530 L C 2.563 179.413 176.870 -0.032 0.000 1.098 530 L CA 0.638 55.455 54.840 -0.039 0.000 0.840 530 L CB -0.907 41.127 42.059 -0.041 0.000 0.981 530 L HN 0.229 nan 8.230 nan 0.000 0.462 531 T N 1.281 115.816 114.554 -0.031 0.000 2.592 531 T HA -0.160 4.190 4.350 -0.001 0.000 0.267 531 T C -0.398 174.288 174.700 -0.023 0.000 1.060 531 T CA 2.110 64.194 62.100 -0.027 0.000 1.167 531 T CB -1.273 67.580 68.868 -0.025 0.000 0.863 531 T HN 0.303 nan 8.240 nan 0.000 0.431 532 P HA 0.011 nan 4.420 nan 0.000 0.218 532 P C 1.605 178.894 177.300 -0.018 0.000 1.149 532 P CA 0.994 64.082 63.100 -0.019 0.000 0.817 532 P CB -0.266 31.423 31.700 -0.019 0.000 0.785 533 L N -0.921 120.289 121.223 -0.021 0.000 2.044 533 L HA -0.096 4.243 4.340 -0.001 0.000 0.205 533 L C 2.862 179.721 176.870 -0.018 0.000 1.075 533 L CA 1.228 56.056 54.840 -0.019 0.000 0.747 533 L CB -0.873 41.172 42.059 -0.022 0.000 0.903 533 L HN -0.148 nan 8.230 nan 0.000 0.435 534 I N 0.315 120.872 120.570 -0.021 0.000 2.142 534 I HA -0.296 3.874 4.170 -0.001 0.000 0.240 534 I C 2.914 179.020 176.117 -0.018 0.000 1.078 534 I CA 1.261 62.548 61.300 -0.022 0.000 1.343 534 I CB -0.608 37.376 38.000 -0.026 0.000 1.046 534 I HN 0.201 nan 8.210 nan 0.000 0.405 535 A N 1.026 123.835 122.820 -0.017 0.000 1.873 535 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 535 A C 2.567 180.145 177.584 -0.011 0.000 1.193 535 A CA 2.314 54.343 52.037 -0.014 0.000 0.629 535 A CB -1.042 17.950 19.000 -0.013 0.000 0.826 535 A HN 0.462 nan 8.150 nan 0.000 0.447 536 A N -0.437 122.376 122.820 -0.011 0.000 1.940 536 A HA 0.139 4.459 4.320 -0.001 0.000 0.219 536 A C 2.483 180.062 177.584 -0.008 0.000 1.176 536 A CA 2.209 54.240 52.037 -0.009 0.000 0.631 536 A CB -0.955 18.039 19.000 -0.010 0.000 0.814 536 A HN 1.126 nan 8.150 nan 0.000 0.446 537 A N -0.137 122.677 122.820 -0.010 0.000 1.930 537 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 537 A C 2.047 179.627 177.584 -0.007 0.000 1.175 537 A CA 1.557 53.589 52.037 -0.008 0.000 0.627 537 A CB -0.368 18.626 19.000 -0.010 0.000 0.815 537 A HN 0.520 nan 8.150 nan 0.000 0.443 538 K N -0.391 120.004 120.400 -0.008 0.000 2.362 538 K HA -0.056 4.263 4.320 -0.001 0.000 0.200 538 K C 2.184 178.782 176.600 -0.004 0.000 1.046 538 K CA 1.125 57.408 56.287 -0.007 0.000 0.952 538 K CB -0.205 32.290 32.500 -0.008 0.000 0.753 538 K HN 0.668 nan 8.250 nan 0.000 0.466 539 E N 1.790 121.988 120.200 -0.004 0.000 2.028 539 E HA -0.110 4.240 4.350 -0.001 0.000 0.191 539 E C 1.953 178.552 176.600 -0.001 0.000 0.988 539 E CA 1.280 57.678 56.400 -0.003 0.000 0.799 539 E CB -0.652 29.046 29.700 -0.003 0.000 0.755 539 E HN 0.385 nan 8.360 nan 0.000 0.447 540 A N 0.849 123.668 122.820 -0.002 0.000 1.881 540 A HA 0.325 4.644 4.320 -0.001 0.000 0.208 540 A C 2.329 179.914 177.584 0.001 0.000 1.264 540 A CA 2.265 54.302 52.037 -0.000 0.000 0.629 540 A CB -1.613 17.387 19.000 -0.000 0.000 0.906 540 A HN 1.085 nan 8.150 nan 0.000 0.476 541 T N -1.651 112.903 114.554 0.001 0.000 2.848 541 T HA 0.477 4.827 4.350 -0.001 0.000 0.340 541 T C 0.064 174.765 174.700 0.002 0.000 1.091 541 T CA 1.914 64.015 62.100 0.003 0.000 1.123 541 T CB -0.370 68.500 68.868 0.003 0.000 1.042 541 T HN 1.533 nan 8.240 nan 0.000 0.544 542 K N 0.000 120.402 120.400 0.003 0.000 2.780 542 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 542 K CA 0.000 56.289 56.287 0.003 0.000 0.838 542 K CB 0.000 32.502 32.500 0.002 0.000 1.064 542 K HN 0.000 nan 8.250 nan 0.000 0.543