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 2bdf_1_B DATA FIRST_RESID 255 DATA SEQUENCE LAKDAWEIPR ESLRLEVKLG QGCFGEVWMG TWNGTTRVAI KTLKPGTMSP DATA SEQUENCE EAFLQEAQVM KKLRHEKLVQ LYAVVSEEPI YIVTEYMSKG SLLDFLKGET DATA SEQUENCE GKYLRLPQLV DMAAQIASGM AYVERMNYVH RDLRAANILV GENLVCKVAD DATA SEQUENCE FGLARLIEXX XXXXXXXAKF PIKWTAPEAA LYGRFTIKSD VWSFGILLTE DATA SEQUENCE LTTKGRVPYP GMVNREVLDQ VERGYRMPCP PECPESLHDL MCQCWRKEPE DATA SEQUENCE ERPTFEYLQA FLEDYFTSTE PQYQ 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 255 L HA 0.000 nan 4.340 nan 0.000 0.249 255 L C 0.000 176.885 176.870 0.025 0.000 1.165 255 L CA 0.000 54.850 54.840 0.017 0.000 0.813 255 L CB 0.000 42.066 42.059 0.011 0.000 0.961 256 A N 1.065 123.904 122.820 0.032 0.000 2.186 256 A HA -0.060 4.259 4.320 -0.001 0.000 0.219 256 A C 1.467 179.079 177.584 0.048 0.000 1.159 256 A CA 1.680 53.741 52.037 0.039 0.000 0.680 256 A CB -0.672 18.355 19.000 0.045 0.000 0.787 256 A HN 0.550 nan 8.150 nan 0.000 0.467 257 K N -1.460 118.968 120.400 0.047 0.000 3.495 257 K HA -0.191 4.129 4.320 -0.001 0.000 0.315 257 K C -0.168 176.471 176.600 0.065 0.000 1.301 257 K CA 1.043 57.358 56.287 0.047 0.000 0.985 257 K CB -1.500 31.023 32.500 0.037 0.000 1.244 257 K HN 0.692 nan 8.250 nan 0.000 0.433 258 D N 0.111 120.565 120.400 0.091 0.000 2.472 258 D HA 0.073 4.712 4.640 -0.001 0.000 0.237 258 D C 1.068 177.451 176.300 0.138 0.000 1.141 258 D CA 0.924 55.008 54.000 0.140 0.000 0.875 258 D CB 0.879 41.795 40.800 0.193 0.000 1.192 258 D HN 0.325 nan 8.370 nan 0.000 0.450 259 A N 3.610 126.495 122.820 0.109 0.000 2.239 259 A HA -0.128 4.191 4.320 -0.001 0.000 0.209 259 A C 1.424 178.992 177.584 -0.027 0.000 1.171 259 A CA 0.263 52.303 52.037 0.004 0.000 0.768 259 A CB -0.422 18.526 19.000 -0.086 0.000 0.790 259 A HN 0.713 nan 8.150 nan 0.000 0.478 260 W N 0.389 121.717 121.300 0.046 0.000 3.197 260 W HA 0.195 4.854 4.660 -0.002 0.000 0.274 260 W C 0.509 177.054 176.519 0.044 0.000 1.297 260 W CA -0.298 57.077 57.345 0.050 0.000 1.662 260 W CB 0.500 29.978 29.460 0.031 0.000 1.106 260 W HN 0.107 nan 8.180 nan 0.000 0.663 261 E N 1.744 122.084 120.200 0.233 0.000 2.384 261 E HA 0.162 4.511 4.350 -0.001 0.000 0.266 261 E C -0.039 176.645 176.600 0.140 0.000 1.012 261 E CA 0.120 56.612 56.400 0.152 0.000 0.901 261 E CB 0.505 30.270 29.700 0.108 0.000 0.967 261 E HN 0.223 nan 8.360 nan 0.000 0.435 262 I N -0.165 120.479 120.570 0.122 0.000 2.828 262 I HA 0.545 4.714 4.170 -0.001 0.000 0.302 262 I C -2.623 173.563 176.117 0.115 0.000 1.101 262 I CA -2.935 58.457 61.300 0.153 0.000 1.031 262 I CB 2.183 40.303 38.000 0.200 0.000 1.231 262 I HN 0.074 nan 8.210 nan 0.000 0.427 263 P HA 0.221 nan 4.420 nan 0.000 0.271 263 P C 0.212 177.570 177.300 0.096 0.000 1.220 263 P CA -0.357 62.797 63.100 0.090 0.000 0.768 263 P CB 0.855 32.609 31.700 0.091 0.000 0.848 264 R N 2.537 123.068 120.500 0.051 0.000 2.159 264 R HA -0.207 4.132 4.340 -0.001 0.000 0.237 264 R C 0.864 177.219 176.300 0.092 0.000 1.131 264 R CA 1.637 57.771 56.100 0.056 0.000 0.982 264 R CB 0.021 30.301 30.300 -0.034 0.000 0.868 264 R HN 0.473 nan 8.270 nan 0.000 0.453 265 E N -0.247 119.999 120.200 0.077 0.000 2.268 265 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 265 E C 1.734 178.400 176.600 0.111 0.000 0.995 265 E CA 1.332 57.777 56.400 0.076 0.000 0.836 265 E CB 0.035 29.768 29.700 0.055 0.000 0.763 265 E HN 0.392 nan 8.360 nan 0.000 0.491 266 S N -0.130 115.667 115.700 0.162 0.000 2.561 266 S HA 0.028 4.498 4.470 -0.001 0.000 0.225 266 S C 0.667 175.449 174.600 0.302 0.000 0.977 266 S CA 0.042 58.388 58.200 0.244 0.000 0.926 266 S CB -0.140 63.279 63.200 0.365 0.000 0.769 266 S HN 0.064 nan 8.310 nan 0.000 0.533 267 L N 1.364 122.715 121.223 0.213 0.000 2.334 267 L HA 0.601 4.940 4.340 -0.001 0.000 0.275 267 L C 0.282 177.216 176.870 0.106 0.000 1.036 267 L CA -0.764 54.177 54.840 0.168 0.000 0.807 267 L CB 1.525 43.666 42.059 0.137 0.000 1.231 267 L HN 0.128 nan 8.230 nan 0.000 0.438 268 R N 3.487 124.033 120.500 0.076 0.000 2.575 268 R HA 0.414 4.753 4.340 -0.001 0.000 0.292 268 R C -1.577 174.729 176.300 0.010 0.000 1.246 268 R CA -0.559 55.562 56.100 0.036 0.000 0.973 268 R CB 0.804 31.137 30.300 0.055 0.000 1.187 268 R HN 0.576 nan 8.270 nan 0.000 0.478 269 L N 4.359 125.536 121.223 -0.077 0.000 2.410 269 L HA 0.214 4.553 4.340 -0.001 0.000 0.273 269 L C 0.689 177.620 176.870 0.100 0.000 1.152 269 L CA 0.212 55.002 54.840 -0.083 0.000 0.855 269 L CB 1.195 42.910 42.059 -0.573 0.000 1.129 269 L HN 0.784 nan 8.230 nan 0.000 0.463 270 E N 1.970 122.378 120.200 0.347 0.000 2.538 270 E HA 0.169 4.518 4.350 -0.001 0.000 0.188 270 E C -0.523 176.324 176.600 0.411 0.000 1.014 270 E CA -0.052 56.540 56.400 0.320 0.000 1.140 270 E CB 0.638 30.419 29.700 0.136 0.000 1.262 270 E HN 0.361 nan 8.360 nan 0.000 0.488 271 V N 2.353 122.384 119.914 0.194 0.000 2.435 271 V HA 0.220 4.340 4.120 -0.001 0.000 0.290 271 V C -0.299 175.475 176.094 -0.533 0.000 1.030 271 V CA -0.757 61.481 62.300 -0.104 0.000 0.881 271 V CB 1.523 33.302 31.823 -0.073 0.000 0.983 271 V HN 0.097 nan 8.190 nan 0.000 0.445 272 K N 3.531 123.286 120.400 -1.074 0.000 2.310 272 K HA 0.361 4.680 4.320 -0.001 0.000 0.290 272 K C 0.632 176.869 176.600 -0.606 0.000 1.077 272 K CA -0.233 55.193 56.287 -1.435 0.000 0.922 272 K CB 0.505 32.226 32.500 -1.300 0.000 1.057 272 K HN 0.625 nan 8.250 nan 0.000 0.479 273 L N 2.408 123.380 121.223 -0.419 0.000 2.068 273 L HA 0.149 4.488 4.340 -0.001 0.000 0.204 273 L C 1.271 178.050 176.870 -0.152 0.000 1.076 273 L CA 0.751 55.487 54.840 -0.173 0.000 0.753 273 L CB -0.074 41.960 42.059 -0.041 0.000 0.910 273 L HN 0.770 nan 8.230 nan 0.000 0.439 274 G N -1.598 107.102 108.800 -0.166 0.000 2.645 274 G HA2 0.491 4.450 3.960 -0.001 0.000 0.292 274 G HA3 0.491 4.450 3.960 -0.001 0.000 0.292 274 G C -2.091 172.758 174.900 -0.086 0.000 1.415 274 G CA -0.248 44.790 45.100 -0.102 0.000 0.785 274 G HN -0.103 nan 8.290 nan 0.000 0.483 275 Q N -0.432 119.342 119.800 -0.043 0.000 2.353 275 Q HA 0.590 4.930 4.340 -0.001 0.000 0.275 275 Q C -0.789 175.204 176.000 -0.011 0.000 1.029 275 Q CA -0.472 55.324 55.803 -0.012 0.000 0.848 275 Q CB 1.928 30.654 28.738 -0.021 0.000 1.390 275 Q HN 1.055 nan 8.270 nan 0.000 0.401 276 G N 0.134 108.935 108.800 0.002 0.000 3.257 276 G HA2 0.428 4.387 3.960 -0.001 0.000 0.205 276 G HA3 0.428 4.387 3.960 -0.001 0.000 0.205 276 G C 0.448 175.280 174.900 -0.114 0.000 1.234 276 G CA 0.162 45.232 45.100 -0.051 0.000 0.918 276 G HN 0.867 nan 8.290 nan 0.000 0.602 277 C N -2.185 116.945 119.300 -0.284 0.000 2.865 277 C HA 0.452 4.911 4.460 -0.001 0.000 0.280 277 C C 2.083 176.916 174.990 -0.261 0.000 1.255 277 C CA -0.159 58.673 59.018 -0.311 0.000 1.705 277 C CB -1.461 26.037 27.740 -0.404 0.000 2.080 277 C HN 0.396 nan 8.230 nan 0.000 0.591 278 F N 2.193 122.145 119.950 0.003 0.000 2.512 278 F HA 0.433 4.958 4.527 -0.002 0.000 0.296 278 F C 1.855 177.607 175.800 -0.080 0.000 1.110 278 F CA 0.995 58.987 58.000 -0.014 0.000 1.446 278 F CB -0.012 39.037 39.000 0.082 0.000 1.092 278 F HN 0.583 nan 8.300 nan 0.000 0.554 279 G N 0.033 108.908 108.800 0.125 0.000 2.564 279 G HA2 0.294 4.253 3.960 -0.001 0.000 0.139 279 G HA3 0.294 4.253 3.960 -0.001 0.000 0.139 279 G C -1.574 173.397 174.900 0.119 0.000 1.147 279 G CA -0.556 44.588 45.100 0.074 0.000 1.031 279 G HN 0.150 nan 8.290 nan 0.000 0.482 280 E N -1.564 118.737 120.200 0.169 0.000 2.458 280 E HA 0.664 5.013 4.350 -0.001 0.000 0.278 280 E C -1.609 175.124 176.600 0.221 0.000 1.004 280 E CA -1.059 55.447 56.400 0.176 0.000 0.823 280 E CB 2.385 32.210 29.700 0.208 0.000 1.396 280 E HN 0.579 nan 8.360 nan 0.000 0.463 281 V N 0.470 120.457 119.914 0.121 0.000 2.495 281 V HA 0.469 4.588 4.120 -0.001 0.000 0.298 281 V C -1.341 174.765 176.094 0.020 0.000 1.031 281 V CA -0.617 61.754 62.300 0.118 0.000 0.871 281 V CB 0.828 32.684 31.823 0.055 0.000 0.988 281 V HN 0.618 nan 8.190 nan 0.000 0.432 282 W N 3.869 125.157 121.300 -0.020 0.000 2.819 282 W HA 0.661 5.322 4.660 0.001 0.000 0.337 282 W C -0.141 176.366 176.519 -0.020 0.000 1.077 282 W CA -0.703 56.623 57.345 -0.032 0.000 1.226 282 W CB 1.989 31.395 29.460 -0.091 0.000 1.419 282 W HN 0.343 nan 8.180 nan 0.000 0.502 283 M N 3.563 123.259 119.600 0.159 0.000 2.144 283 M HA 0.627 5.106 4.480 -0.001 0.000 0.356 283 M C -0.158 176.169 176.300 0.045 0.000 1.217 283 M CA 0.491 55.796 55.300 0.009 0.000 1.087 283 M CB 0.270 32.770 32.600 -0.166 0.000 1.609 283 M HN 0.673 nan 8.290 nan 0.000 0.467 284 G N 3.242 112.043 108.800 0.002 0.000 3.021 284 G HA2 0.683 4.642 3.960 -0.001 0.000 0.290 284 G HA3 0.683 4.642 3.960 -0.001 0.000 0.290 284 G C -1.625 173.302 174.900 0.045 0.000 1.291 284 G CA -0.342 44.783 45.100 0.042 0.000 0.834 284 G HN 0.581 nan 8.290 nan 0.000 0.564 285 T N 0.031 114.641 114.554 0.093 0.000 2.886 285 T HA 0.475 4.824 4.350 -0.001 0.000 0.292 285 T C -1.935 172.914 174.700 0.247 0.000 1.012 285 T CA -0.177 62.008 62.100 0.142 0.000 0.982 285 T CB 1.976 70.900 68.868 0.093 0.000 1.018 285 T HN 0.495 nan 8.240 nan 0.000 0.451 286 W N 3.034 124.367 121.300 0.056 0.000 2.587 286 W HA 0.440 5.098 4.660 -0.002 0.000 0.324 286 W C 0.255 176.796 176.519 0.037 0.000 1.040 286 W CA -1.590 55.793 57.345 0.064 0.000 1.222 286 W CB -0.368 29.152 29.460 0.101 0.000 1.381 286 W HN 0.954 nan 8.180 nan 0.000 0.483 287 N N 3.509 122.287 118.700 0.131 0.000 2.708 287 N HA -0.241 4.498 4.740 -0.001 0.000 0.251 287 N C 1.149 176.627 175.510 -0.054 0.000 1.123 287 N CA 1.263 54.254 53.050 -0.098 0.000 0.739 287 N CB -1.019 37.209 38.487 -0.432 0.000 1.113 287 N HN 1.095 nan 8.380 nan 0.000 0.561 288 G N -1.590 107.226 108.800 0.027 0.000 2.228 288 G HA2 -0.439 3.521 3.960 -0.001 0.000 0.270 288 G HA3 -0.439 3.521 3.960 -0.001 0.000 0.270 288 G C 0.938 175.837 174.900 -0.003 0.000 0.976 288 G CA 2.018 47.128 45.100 0.017 0.000 0.636 288 G HN 0.768 nan 8.290 nan 0.000 0.542 289 T N -3.710 110.824 114.554 -0.034 0.000 2.999 289 T HA 0.371 4.720 4.350 -0.001 0.000 0.247 289 T C 0.938 175.634 174.700 -0.008 0.000 1.012 289 T CA 1.280 63.356 62.100 -0.041 0.000 1.048 289 T CB 0.489 69.300 68.868 -0.094 0.000 1.020 289 T HN 0.435 nan 8.240 nan 0.000 0.478 290 T N 3.002 117.567 114.554 0.018 0.000 2.795 290 T HA 0.607 4.956 4.350 -0.001 0.000 0.282 290 T C -0.398 174.423 174.700 0.202 0.000 0.980 290 T CA -0.677 61.490 62.100 0.110 0.000 1.012 290 T CB 1.932 70.871 68.868 0.119 0.000 0.936 290 T HN 0.249 nan 8.240 nan 0.000 0.457 291 R N 3.049 123.653 120.500 0.174 0.000 2.267 291 R HA 0.494 4.833 4.340 -0.001 0.000 0.319 291 R C -0.425 176.015 176.300 0.234 0.000 1.067 291 R CA -0.256 55.919 56.100 0.126 0.000 0.936 291 R CB -0.309 30.031 30.300 0.067 0.000 1.006 291 R HN 0.569 nan 8.270 nan 0.000 0.452 292 V N 0.427 120.450 119.914 0.181 0.000 3.105 292 V HA 0.984 5.103 4.120 -0.001 0.000 0.311 292 V C -0.787 175.394 176.094 0.145 0.000 1.287 292 V CA -0.946 61.495 62.300 0.235 0.000 1.066 292 V CB 1.671 33.662 31.823 0.279 0.000 1.105 292 V HN 0.824 nan 8.190 nan 0.000 0.462 293 A N 0.901 123.806 122.820 0.141 0.000 2.371 293 A HA 0.943 5.263 4.320 -0.001 0.000 0.311 293 A C -1.166 176.449 177.584 0.052 0.000 1.068 293 A CA -0.551 51.579 52.037 0.154 0.000 0.744 293 A CB 1.131 20.242 19.000 0.184 0.000 1.239 293 A HN 0.865 nan 8.150 nan 0.000 0.435 294 I N 1.535 122.139 120.570 0.057 0.000 2.466 294 I HA 0.338 4.507 4.170 -0.001 0.000 0.289 294 I C -0.081 176.063 176.117 0.045 0.000 1.026 294 I CA -0.104 61.180 61.300 -0.026 0.000 1.078 294 I CB 2.187 40.057 38.000 -0.215 0.000 1.249 294 I HN 0.536 nan 8.210 nan 0.000 0.429 295 K N 4.425 124.876 120.400 0.084 0.000 2.211 295 K HA 0.580 4.900 4.320 -0.001 0.000 0.275 295 K C -0.186 176.608 176.600 0.323 0.000 1.024 295 K CA -0.581 55.838 56.287 0.220 0.000 0.887 295 K CB 1.440 34.078 32.500 0.230 0.000 1.084 295 K HN 0.752 nan 8.250 nan 0.000 0.463 296 T N 0.053 114.762 114.554 0.258 0.000 2.945 296 T HA 0.511 4.860 4.350 -0.001 0.000 0.286 296 T C -0.601 174.058 174.700 -0.067 0.000 1.025 296 T CA -1.018 61.198 62.100 0.194 0.000 1.039 296 T CB 1.123 70.070 68.868 0.132 0.000 1.068 296 T HN 0.289 nan 8.240 nan 0.000 0.497 297 L N 1.675 122.716 121.223 -0.303 0.000 2.313 297 L HA 0.621 4.960 4.340 -0.001 0.000 0.283 297 L C -0.095 176.628 176.870 -0.243 0.000 1.013 297 L CA -0.887 53.571 54.840 -0.637 0.000 0.816 297 L CB 1.386 42.798 42.059 -1.077 0.000 1.236 297 L HN 0.888 nan 8.230 nan 0.000 0.419 298 K N 7.112 127.419 120.400 -0.154 0.000 2.338 298 K HA 0.327 4.646 4.320 -0.001 0.000 0.290 298 K C -1.863 174.691 176.600 -0.076 0.000 1.069 298 K CA -0.972 55.275 56.287 -0.066 0.000 0.941 298 K CB 0.996 33.481 32.500 -0.026 0.000 1.023 298 K HN 0.442 nan 8.250 nan 0.000 0.477 299 P HA -0.265 nan 4.420 nan 0.000 0.221 299 P C 0.689 177.968 177.300 -0.035 0.000 1.153 299 P CA 1.824 64.891 63.100 -0.054 0.000 0.858 299 P CB 0.245 31.920 31.700 -0.041 0.000 0.783 300 G N -1.721 107.065 108.800 -0.023 0.000 2.486 300 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.210 300 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.210 300 G C 1.449 176.352 174.900 0.005 0.000 1.168 300 G CA 1.219 46.313 45.100 -0.009 0.000 0.820 300 G HN 0.327 nan 8.290 nan 0.000 0.544 301 T N 0.347 114.910 114.554 0.014 0.000 2.481 301 T HA -0.254 4.095 4.350 -0.001 0.000 0.252 301 T C 1.232 175.990 174.700 0.097 0.000 1.242 301 T CA 2.118 64.255 62.100 0.062 0.000 1.170 301 T CB -0.662 68.265 68.868 0.098 0.000 0.860 301 T HN 0.581 nan 8.240 nan 0.000 0.422 302 M N 0.471 120.121 119.600 0.084 0.000 2.593 302 M HA 0.670 5.149 4.480 -0.001 0.000 0.290 302 M C -0.220 176.100 176.300 0.034 0.000 1.244 302 M CA -1.083 54.260 55.300 0.073 0.000 0.857 302 M CB 2.385 35.038 32.600 0.090 0.000 1.738 302 M HN 0.323 nan 8.290 nan 0.000 0.461 303 S N 0.427 116.146 115.700 0.032 0.000 2.573 303 S HA 0.240 4.710 4.470 -0.001 0.000 0.277 303 S C -2.177 172.453 174.600 0.049 0.000 1.346 303 S CA -0.545 57.671 58.200 0.027 0.000 1.034 303 S CB 0.015 63.227 63.200 0.021 0.000 0.879 303 S HN 0.654 nan 8.310 nan 0.000 0.528 304 P HA -0.133 nan 4.420 nan 0.000 0.215 304 P C 1.533 178.888 177.300 0.092 0.000 1.157 304 P CA 1.490 64.635 63.100 0.074 0.000 0.874 304 P CB 0.027 31.750 31.700 0.039 0.000 0.790 305 E N -0.407 119.821 120.200 0.047 0.000 2.038 305 E HA -0.236 4.113 4.350 -0.001 0.000 0.195 305 E C 1.978 178.587 176.600 0.016 0.000 1.000 305 E CA 1.535 57.950 56.400 0.025 0.000 0.803 305 E CB -0.705 29.002 29.700 0.012 0.000 0.750 305 E HN 0.046 nan 8.360 nan 0.000 0.448 306 A N 0.311 123.143 122.820 0.020 0.000 1.908 306 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 306 A C 2.078 179.655 177.584 -0.013 0.000 1.181 306 A CA 1.578 53.610 52.037 -0.008 0.000 0.627 306 A CB -0.954 18.041 19.000 -0.009 0.000 0.818 306 A HN 0.527 nan 8.150 nan 0.000 0.445 307 F N 0.247 120.126 119.950 -0.118 0.000 2.113 307 F HA -0.040 4.486 4.527 -0.001 0.000 0.297 307 F C 1.843 177.580 175.800 -0.106 0.000 1.103 307 F CA 1.522 59.440 58.000 -0.137 0.000 1.248 307 F CB -0.250 38.700 39.000 -0.084 0.000 0.999 307 F HN 0.115 nan 8.300 nan 0.000 0.475 308 L N 0.531 121.713 121.223 -0.068 0.000 2.376 308 L HA -0.167 4.172 4.340 -0.001 0.000 0.219 308 L C 2.530 179.295 176.870 -0.175 0.000 1.133 308 L CA 1.005 55.752 54.840 -0.156 0.000 0.816 308 L CB -0.774 41.271 42.059 -0.022 0.000 0.933 308 L HN 0.364 nan 8.230 nan 0.000 0.449 309 Q N 0.308 120.024 119.800 -0.140 0.000 2.226 309 Q HA -0.289 4.050 4.340 -0.001 0.000 0.204 309 Q C 1.809 177.720 176.000 -0.149 0.000 0.975 309 Q CA 1.804 57.536 55.803 -0.119 0.000 0.866 309 Q CB -0.415 28.271 28.738 -0.086 0.000 0.915 309 Q HN 0.595 nan 8.270 nan 0.000 0.440 310 E N 1.128 121.200 120.200 -0.213 0.000 2.085 310 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 310 E C 1.884 178.374 176.600 -0.184 0.000 0.994 310 E CA 1.277 57.560 56.400 -0.194 0.000 0.801 310 E CB -0.198 29.328 29.700 -0.291 0.000 0.743 310 E HN 0.503 nan 8.360 nan 0.000 0.453 311 A N 0.295 122.964 122.820 -0.251 0.000 2.014 311 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 311 A C 2.069 179.471 177.584 -0.303 0.000 1.163 311 A CA 1.190 53.055 52.037 -0.285 0.000 0.652 311 A CB -0.323 18.505 19.000 -0.287 0.000 0.808 311 A HN 0.227 nan 8.150 nan 0.000 0.449 312 Q N -0.221 119.450 119.800 -0.215 0.000 2.084 312 Q HA -0.088 4.251 4.340 -0.001 0.000 0.202 312 Q C 2.042 177.950 176.000 -0.154 0.000 0.978 312 Q CA 1.832 57.534 55.803 -0.168 0.000 0.844 312 Q CB -0.506 28.175 28.738 -0.096 0.000 0.898 312 Q HN 0.422 nan 8.270 nan 0.000 0.426 313 V N 0.036 119.868 119.914 -0.136 0.000 2.307 313 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 313 V C 2.091 178.022 176.094 -0.272 0.000 1.045 313 V CA 1.844 64.063 62.300 -0.135 0.000 1.024 313 V CB -0.563 31.214 31.823 -0.077 0.000 0.651 313 V HN 0.420 nan 8.190 nan 0.000 0.449 314 M N -0.505 118.908 119.600 -0.312 0.000 2.446 314 M HA -0.183 4.296 4.480 -0.001 0.000 0.263 314 M C 2.068 178.135 176.300 -0.389 0.000 1.066 314 M CA 1.563 56.625 55.300 -0.395 0.000 1.087 314 M CB -0.523 31.883 32.600 -0.324 0.000 1.406 314 M HN 0.279 nan 8.290 nan 0.000 0.459 315 K N 0.215 120.366 120.400 -0.415 0.000 2.217 315 K HA -0.049 4.270 4.320 -0.001 0.000 0.202 315 K C 1.784 178.366 176.600 -0.029 0.000 1.051 315 K CA 0.723 56.794 56.287 -0.360 0.000 0.952 315 K CB 0.109 32.383 32.500 -0.376 0.000 0.736 315 K HN 0.214 nan 8.250 nan 0.000 0.453 316 K N 0.368 120.719 120.400 -0.081 0.000 2.361 316 K HA 0.129 4.448 4.320 -0.001 0.000 0.196 316 K C 0.514 177.084 176.600 -0.050 0.000 1.039 316 K CA 0.410 56.686 56.287 -0.017 0.000 1.001 316 K CB 0.348 32.850 32.500 0.004 0.000 0.795 316 K HN 0.126 nan 8.250 nan 0.000 0.495 317 L N 1.054 122.189 121.223 -0.146 0.000 2.334 317 L HA 0.489 4.828 4.340 -0.001 0.000 0.276 317 L C -0.314 176.506 176.870 -0.084 0.000 1.014 317 L CA -1.093 53.690 54.840 -0.095 0.000 0.815 317 L CB 1.533 43.388 42.059 -0.339 0.000 1.268 317 L HN -0.171 nan 8.230 nan 0.000 0.428 318 R N 2.414 122.875 120.500 -0.066 0.000 2.585 318 R HA 0.434 4.773 4.340 -0.001 0.000 0.288 318 R C -1.741 174.346 176.300 -0.355 0.000 1.194 318 R CA -0.362 55.661 56.100 -0.128 0.000 1.006 318 R CB 0.557 30.869 30.300 0.019 0.000 1.229 318 R HN 0.730 nan 8.270 nan 0.000 0.412 319 H N 2.752 121.515 119.070 -0.512 0.000 3.038 319 H HA 0.150 4.705 4.556 -0.002 0.000 0.362 319 H C -0.114 175.052 175.328 -0.270 0.000 1.167 319 H CA -0.071 55.634 56.048 -0.573 0.000 1.197 319 H CB 1.942 31.092 29.762 -1.021 0.000 1.840 319 H HN 0.806 nan 8.280 nan 0.000 0.540 320 E N 2.077 121.907 120.200 -0.616 0.000 2.331 320 E HA -0.138 4.211 4.350 -0.001 0.000 0.199 320 E C 0.265 176.768 176.600 -0.160 0.000 1.008 320 E CA 0.938 57.141 56.400 -0.328 0.000 0.843 320 E CB 0.224 29.727 29.700 -0.328 0.000 0.761 320 E HN 0.175 nan 8.360 nan 0.000 0.507 321 K N 0.625 121.011 120.400 -0.024 0.000 2.440 321 K HA 0.334 4.653 4.320 -0.001 0.000 0.206 321 K C -0.317 176.365 176.600 0.136 0.000 1.025 321 K CA 0.011 56.374 56.287 0.127 0.000 1.135 321 K CB 0.666 33.300 32.500 0.223 0.000 0.856 321 K HN 0.192 nan 8.250 nan 0.000 0.502 322 L N 0.835 122.118 121.223 0.100 0.000 2.386 322 L HA 0.398 4.737 4.340 -0.001 0.000 0.271 322 L C -0.033 176.900 176.870 0.105 0.000 0.993 322 L CA -1.326 53.608 54.840 0.156 0.000 0.819 322 L CB 2.305 44.385 42.059 0.035 0.000 1.294 322 L HN -0.330 nan 8.230 nan 0.000 0.414 323 V N 2.505 122.526 119.914 0.178 0.000 2.509 323 V HA -0.089 4.030 4.120 -0.001 0.000 0.297 323 V C 0.532 176.647 176.094 0.035 0.000 1.014 323 V CA 0.274 62.620 62.300 0.076 0.000 1.127 323 V CB 0.675 32.533 31.823 0.058 0.000 0.925 323 V HN 0.799 nan 8.190 nan 0.000 0.480 324 Q N 3.620 123.400 119.800 -0.033 0.000 2.286 324 Q HA 0.381 4.720 4.340 -0.001 0.000 0.257 324 Q C -0.613 175.317 176.000 -0.116 0.000 0.941 324 Q CA -0.843 54.948 55.803 -0.020 0.000 0.912 324 Q CB 1.369 30.178 28.738 0.118 0.000 1.192 324 Q HN 0.684 nan 8.270 nan 0.000 0.410 325 L N 4.615 125.813 121.223 -0.041 0.000 2.349 325 L HA 0.115 4.454 4.340 -0.001 0.000 0.275 325 L C -0.721 176.333 176.870 0.306 0.000 1.115 325 L CA 0.346 55.140 54.840 -0.077 0.000 0.820 325 L CB 0.536 42.405 42.059 -0.318 0.000 1.135 325 L HN 0.725 nan 8.230 nan 0.000 0.445 326 Y N 3.939 124.307 120.300 0.113 0.000 2.506 326 Y HA 0.687 5.236 4.550 -0.002 0.000 0.287 326 Y C 0.867 176.888 175.900 0.201 0.000 1.147 326 Y CA -0.020 58.197 58.100 0.194 0.000 1.241 326 Y CB -0.238 38.203 38.460 -0.032 0.000 1.279 326 Y HN 0.720 nan 8.280 nan 0.000 0.527 327 A N -0.546 122.368 122.820 0.158 0.000 2.540 327 A HA 0.652 4.971 4.320 -0.001 0.000 0.291 327 A C -1.650 175.954 177.584 0.032 0.000 1.083 327 A CA -0.069 52.047 52.037 0.132 0.000 0.650 327 A CB 0.768 19.666 19.000 -0.171 0.000 1.292 327 A HN 0.190 nan 8.150 nan 0.000 0.435 328 V N -2.291 117.671 119.914 0.081 0.000 3.007 328 V HA 0.915 5.035 4.120 -0.001 0.000 0.311 328 V C -1.184 174.953 176.094 0.071 0.000 1.120 328 V CA -0.786 61.550 62.300 0.060 0.000 0.980 328 V CB 1.646 33.492 31.823 0.039 0.000 1.033 328 V HN 1.175 nan 8.190 nan 0.000 0.429 329 V N 3.388 123.345 119.914 0.071 0.000 2.349 329 V HA 0.426 4.545 4.120 -0.001 0.000 0.284 329 V C 0.800 176.891 176.094 -0.005 0.000 1.014 329 V CA 0.465 62.770 62.300 0.008 0.000 0.826 329 V CB 1.452 33.226 31.823 -0.082 0.000 1.009 329 V HN 1.150 nan 8.190 nan 0.000 0.431 330 S N 2.084 117.787 115.700 0.006 0.000 2.618 330 S HA 0.291 4.760 4.470 -0.001 0.000 0.242 330 S C 0.102 174.694 174.600 -0.014 0.000 0.972 330 S CA -0.356 57.852 58.200 0.013 0.000 1.004 330 S CB -0.077 63.142 63.200 0.031 0.000 0.778 330 S HN 0.792 nan 8.310 nan 0.000 0.459 331 E N 1.377 121.543 120.200 -0.058 0.000 2.222 331 E HA 0.266 4.615 4.350 -0.001 0.000 0.267 331 E C -1.052 175.480 176.600 -0.114 0.000 0.884 331 E CA -0.640 55.719 56.400 -0.067 0.000 0.764 331 E CB 1.219 30.880 29.700 -0.065 0.000 1.169 331 E HN 0.389 nan 8.360 nan 0.000 0.413 332 E N 3.734 123.879 120.200 -0.091 0.000 2.452 332 E HA 0.066 4.415 4.350 -0.001 0.000 0.261 332 E C -2.155 174.358 176.600 -0.145 0.000 0.987 332 E CA -1.058 55.276 56.400 -0.110 0.000 0.926 332 E CB 0.153 29.809 29.700 -0.074 0.000 0.934 332 E HN 0.287 nan 8.360 nan 0.000 0.452 333 P HA 0.091 nan 4.420 nan 0.000 0.276 333 P C -0.580 176.557 177.300 -0.272 0.000 1.243 333 P CA -0.057 62.941 63.100 -0.170 0.000 0.768 333 P CB 0.443 32.091 31.700 -0.087 0.000 0.856 334 I N 3.757 124.256 120.570 -0.118 0.000 2.648 334 I HA 0.044 4.213 4.170 -0.001 0.000 0.284 334 I C 0.045 176.325 176.117 0.272 0.000 1.153 334 I CA 0.320 61.620 61.300 0.001 0.000 1.426 334 I CB 0.071 38.136 38.000 0.108 0.000 1.381 334 I HN 0.278 nan 8.210 nan 0.000 0.571 335 Y N 5.764 126.139 120.300 0.124 0.000 2.499 335 Y HA 0.600 5.150 4.550 -0.000 0.000 0.347 335 Y C -0.044 175.922 175.900 0.109 0.000 0.987 335 Y CA -1.586 56.590 58.100 0.127 0.000 1.044 335 Y CB 1.627 40.104 38.460 0.030 0.000 1.245 335 Y HN 0.280 nan 8.280 nan 0.000 0.461 336 I N 3.168 123.879 120.570 0.236 0.000 2.439 336 I HA 0.318 4.487 4.170 -0.001 0.000 0.283 336 I C -1.023 175.086 176.117 -0.013 0.000 1.023 336 I CA -0.841 60.483 61.300 0.040 0.000 1.100 336 I CB 1.514 39.457 38.000 -0.095 0.000 1.238 336 I HN 0.162 nan 8.210 nan 0.000 0.445 337 V N 5.442 125.320 119.914 -0.059 0.000 2.406 337 V HA 0.435 4.554 4.120 -0.001 0.000 0.272 337 V C 0.562 176.562 176.094 -0.157 0.000 1.043 337 V CA -0.196 62.033 62.300 -0.119 0.000 0.915 337 V CB 1.080 32.754 31.823 -0.248 0.000 0.988 337 V HN 0.866 nan 8.190 nan 0.000 0.466 338 T N 1.138 115.562 114.554 -0.215 0.000 2.858 338 T HA 0.612 4.961 4.350 -0.001 0.000 0.285 338 T C -0.297 174.003 174.700 -0.667 0.000 1.052 338 T CA -0.912 60.932 62.100 -0.426 0.000 1.009 338 T CB 1.816 70.543 68.868 -0.235 0.000 1.241 338 T HN 0.787 nan 8.240 nan 0.000 0.542 339 E N 0.293 119.963 120.200 -0.883 0.000 2.404 339 E HA 0.178 4.527 4.350 -0.001 0.000 0.261 339 E C -1.196 175.345 176.600 -0.097 0.000 1.074 339 E CA -0.833 55.249 56.400 -0.531 0.000 0.917 339 E CB 0.268 29.824 29.700 -0.240 0.000 0.965 339 E HN 0.614 nan 8.360 nan 0.000 0.433 340 Y N 3.141 123.417 120.300 -0.040 0.000 2.313 340 Y HA 0.233 4.782 4.550 -0.001 0.000 0.332 340 Y C -0.691 175.208 175.900 -0.002 0.000 1.071 340 Y CA -1.048 57.049 58.100 -0.004 0.000 1.169 340 Y CB 1.006 39.498 38.460 0.053 0.000 1.192 340 Y HN 0.461 nan 8.280 nan 0.000 0.487 341 M N 6.167 125.394 119.600 -0.622 0.000 2.044 341 M HA 0.153 4.632 4.480 -0.001 0.000 0.333 341 M C 1.085 176.918 176.300 -0.779 0.000 1.004 341 M CA -0.314 54.681 55.300 -0.509 0.000 0.954 341 M CB 0.968 33.395 32.600 -0.288 0.000 1.468 341 M HN 0.848 nan 8.290 nan 0.000 0.414 342 S N 2.046 117.365 115.700 -0.635 0.000 2.465 342 S HA -0.092 4.377 4.470 -0.001 0.000 0.241 342 S C 1.070 175.583 174.600 -0.146 0.000 1.000 342 S CA 0.966 58.938 58.200 -0.381 0.000 0.964 342 S CB -0.024 63.144 63.200 -0.053 0.000 0.763 342 S HN 0.588 nan 8.310 nan 0.000 0.512 343 K N 1.245 121.563 120.400 -0.138 0.000 2.358 343 K HA 0.360 4.679 4.320 -0.001 0.000 0.200 343 K C 1.358 177.979 176.600 0.034 0.000 1.030 343 K CA 0.486 56.787 56.287 0.024 0.000 1.097 343 K CB 0.040 32.539 32.500 -0.001 0.000 0.862 343 K HN 0.502 nan 8.250 nan 0.000 0.534 344 G N 1.840 110.588 108.800 -0.086 0.000 2.598 344 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.244 344 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.244 344 G C -0.144 174.727 174.900 -0.047 0.000 1.302 344 G CA -0.009 45.057 45.100 -0.056 0.000 0.903 344 G HN 0.295 nan 8.290 nan 0.000 0.575 345 S N -0.706 114.984 115.700 -0.017 0.000 2.558 345 S HA 0.232 4.701 4.470 -0.001 0.000 0.288 345 S C 1.692 176.310 174.600 0.029 0.000 1.318 345 S CA 0.565 58.755 58.200 -0.016 0.000 1.056 345 S CB 0.982 64.175 63.200 -0.012 0.000 0.853 345 S HN 1.984 nan 8.310 nan 0.000 0.505 346 L N 5.545 126.766 121.223 -0.003 0.000 2.131 346 L HA 0.029 4.368 4.340 -0.001 0.000 0.210 346 L C 2.019 178.954 176.870 0.107 0.000 1.092 346 L CA 1.548 56.410 54.840 0.037 0.000 0.759 346 L CB -0.711 41.342 42.059 -0.011 0.000 0.903 346 L HN 0.888 nan 8.230 nan 0.000 0.435 347 L N -0.759 120.501 121.223 0.062 0.000 1.994 347 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 347 L C 2.095 179.010 176.870 0.076 0.000 1.071 347 L CA 2.095 56.974 54.840 0.064 0.000 0.745 347 L CB -0.582 41.493 42.059 0.026 0.000 0.892 347 L HN 0.345 nan 8.230 nan 0.000 0.431 348 D N -0.578 119.865 120.400 0.072 0.000 2.117 348 D HA -0.231 4.409 4.640 -0.001 0.000 0.198 348 D C 1.909 178.263 176.300 0.089 0.000 0.982 348 D CA 1.126 55.164 54.000 0.063 0.000 0.828 348 D CB -0.364 40.467 40.800 0.051 0.000 0.967 348 D HN 0.283 nan 8.370 nan 0.000 0.464 349 F N 1.187 121.128 119.950 -0.015 0.000 2.134 349 F HA -0.134 4.392 4.527 -0.002 0.000 0.299 349 F C 2.142 177.939 175.800 -0.006 0.000 1.097 349 F CA 1.118 59.112 58.000 -0.010 0.000 1.264 349 F CB -0.118 38.874 39.000 -0.012 0.000 1.001 349 F HN -0.122 nan 8.300 nan 0.000 0.479 350 L N -0.110 121.221 121.223 0.181 0.000 2.093 350 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 350 L C 2.314 179.177 176.870 -0.011 0.000 1.085 350 L CA 1.354 56.245 54.840 0.085 0.000 0.755 350 L CB -0.596 41.529 42.059 0.109 0.000 0.904 350 L HN 0.025 nan 8.230 nan 0.000 0.435 351 K N -0.136 120.261 120.400 -0.004 0.000 2.103 351 K HA 0.044 4.364 4.320 -0.001 0.000 0.204 351 K C 0.986 177.545 176.600 -0.068 0.000 1.052 351 K CA 0.848 57.120 56.287 -0.025 0.000 0.945 351 K CB -0.127 32.373 32.500 -0.001 0.000 0.722 351 K HN 0.295 nan 8.250 nan 0.000 0.443 352 G N 0.345 109.086 108.800 -0.098 0.000 2.452 352 G HA2 0.244 4.203 3.960 -0.001 0.000 0.324 352 G HA3 0.244 4.203 3.960 -0.001 0.000 0.324 352 G C -0.250 174.537 174.900 -0.188 0.000 1.214 352 G CA -0.416 44.611 45.100 -0.122 0.000 0.947 352 G HN 0.060 nan 8.290 nan 0.000 0.478 353 E N -0.045 120.055 120.200 -0.167 0.000 4.239 353 E HA -0.417 3.933 4.350 -0.001 0.000 0.203 353 E C 2.465 178.936 176.600 -0.215 0.000 1.320 353 E CA 3.812 60.111 56.400 -0.169 0.000 2.188 353 E CB -1.241 28.402 29.700 -0.095 0.000 1.910 353 E HN 0.733 nan 8.360 nan 0.000 0.267 354 T N -2.485 111.909 114.554 -0.265 0.000 2.759 354 T HA -0.128 4.221 4.350 -0.001 0.000 0.269 354 T C 1.892 176.326 174.700 -0.444 0.000 1.042 354 T CA 1.808 63.688 62.100 -0.366 0.000 1.140 354 T CB -0.885 67.559 68.868 -0.706 0.000 0.864 354 T HN 0.417 nan 8.240 nan 0.000 0.455 355 G N 2.272 110.785 108.800 -0.478 0.000 2.484 355 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.218 355 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.218 355 G C 1.480 176.256 174.900 -0.208 0.000 1.130 355 G CA 0.680 45.598 45.100 -0.304 0.000 0.784 355 G HN 0.747 nan 8.290 nan 0.000 0.543 356 K N -0.504 119.705 120.400 -0.317 0.000 2.362 356 K HA -0.027 4.292 4.320 -0.001 0.000 0.200 356 K C 1.220 177.547 176.600 -0.455 0.000 1.046 356 K CA 0.812 56.851 56.287 -0.413 0.000 0.952 356 K CB -0.339 31.836 32.500 -0.541 0.000 0.753 356 K HN 0.447 nan 8.250 nan 0.000 0.466 357 Y N 1.252 121.525 120.300 -0.044 0.000 2.458 357 Y HA 0.270 4.819 4.550 -0.002 0.000 0.256 357 Y C 0.276 176.182 175.900 0.010 0.000 1.159 357 Y CA -0.941 57.150 58.100 -0.016 0.000 1.261 357 Y CB 0.456 38.904 38.460 -0.020 0.000 1.119 357 Y HN -0.127 nan 8.280 nan 0.000 0.524 358 L N 1.700 122.990 121.223 0.111 0.000 2.367 358 L HA 0.277 4.616 4.340 -0.001 0.000 0.275 358 L C 0.134 177.064 176.870 0.100 0.000 1.129 358 L CA 0.192 55.103 54.840 0.117 0.000 0.839 358 L CB 0.672 42.803 42.059 0.121 0.000 1.133 358 L HN 0.139 nan 8.230 nan 0.000 0.453 359 R N 1.410 121.973 120.500 0.104 0.000 2.902 359 R HA 0.294 4.633 4.340 -0.001 0.000 0.258 359 R C 0.743 177.109 176.300 0.109 0.000 1.071 359 R CA -1.036 55.129 56.100 0.109 0.000 1.024 359 R CB 1.064 31.431 30.300 0.111 0.000 1.184 359 R HN 0.379 nan 8.270 nan 0.000 0.492 360 L N 2.327 123.637 121.223 0.146 0.000 2.034 360 L HA -0.172 4.167 4.340 -0.001 0.000 0.217 360 L C -1.051 175.898 176.870 0.131 0.000 1.077 360 L CA 2.266 57.191 54.840 0.143 0.000 0.769 360 L CB -0.835 41.328 42.059 0.174 0.000 0.890 360 L HN 0.565 nan 8.230 nan 0.000 0.435 361 P HA -0.184 nan 4.420 nan 0.000 0.215 361 P C 1.447 178.778 177.300 0.051 0.000 1.153 361 P CA 1.413 64.424 63.100 -0.149 0.000 0.853 361 P CB 0.032 31.514 31.700 -0.365 0.000 0.788 362 Q N -1.018 118.813 119.800 0.050 0.000 2.079 362 Q HA -0.061 4.278 4.340 -0.001 0.000 0.200 362 Q C 2.165 178.216 176.000 0.085 0.000 0.974 362 Q CA 1.182 57.029 55.803 0.073 0.000 0.840 362 Q CB -1.007 27.784 28.738 0.089 0.000 0.898 362 Q HN 0.225 nan 8.270 nan 0.000 0.430 363 L N -0.653 120.623 121.223 0.088 0.000 2.017 363 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 363 L C 2.161 179.059 176.870 0.048 0.000 1.073 363 L CA 0.887 55.767 54.840 0.068 0.000 0.745 363 L CB -0.625 41.469 42.059 0.058 0.000 0.894 363 L HN 0.105 nan 8.230 nan 0.000 0.432 364 V N 0.123 120.075 119.914 0.064 0.000 2.407 364 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 364 V C 2.141 178.278 176.094 0.071 0.000 1.055 364 V CA 2.167 64.475 62.300 0.014 0.000 1.049 364 V CB -0.520 31.301 31.823 -0.004 0.000 0.662 364 V HN 0.526 nan 8.190 nan 0.000 0.455 365 D N -0.599 119.868 120.400 0.113 0.000 2.144 365 D HA -0.177 4.462 4.640 -0.001 0.000 0.200 365 D C 2.176 178.519 176.300 0.071 0.000 0.978 365 D CA 1.353 55.410 54.000 0.095 0.000 0.833 365 D CB -0.083 40.770 40.800 0.088 0.000 0.961 365 D HN 0.370 nan 8.370 nan 0.000 0.470 366 M N 0.044 119.679 119.600 0.059 0.000 2.132 366 M HA -0.057 4.422 4.480 -0.001 0.000 0.263 366 M C 2.395 178.739 176.300 0.073 0.000 1.065 366 M CA 1.365 56.690 55.300 0.042 0.000 1.122 366 M CB -0.235 32.379 32.600 0.023 0.000 1.365 366 M HN 0.123 nan 8.290 nan 0.000 0.411 367 A N 0.665 123.534 122.820 0.082 0.000 1.883 367 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 367 A C 2.390 180.140 177.584 0.276 0.000 1.186 367 A CA 2.074 54.209 52.037 0.164 0.000 0.624 367 A CB -1.040 18.013 19.000 0.088 0.000 0.822 367 A HN 0.504 nan 8.150 nan 0.000 0.444 368 A N -0.798 122.123 122.820 0.169 0.000 1.940 368 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 368 A C 2.123 179.775 177.584 0.113 0.000 1.176 368 A CA 1.758 53.877 52.037 0.136 0.000 0.631 368 A CB -0.538 18.518 19.000 0.093 0.000 0.814 368 A HN 0.699 nan 8.150 nan 0.000 0.446 369 Q N -0.743 119.118 119.800 0.100 0.000 2.083 369 Q HA -0.020 4.319 4.340 -0.001 0.000 0.198 369 Q C 2.029 178.079 176.000 0.084 0.000 0.969 369 Q CA 1.316 57.166 55.803 0.079 0.000 0.838 369 Q CB -0.256 28.512 28.738 0.050 0.000 0.900 369 Q HN 0.743 nan 8.270 nan 0.000 0.436 370 I N 0.852 121.493 120.570 0.119 0.000 2.226 370 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 370 I C 2.427 178.567 176.117 0.038 0.000 1.100 370 I CA 0.979 62.354 61.300 0.125 0.000 1.374 370 I CB -0.379 37.770 38.000 0.248 0.000 1.057 370 I HN 0.136 nan 8.210 nan 0.000 0.413 371 A N -0.240 122.613 122.820 0.054 0.000 1.972 371 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 371 A C 2.487 179.998 177.584 -0.122 0.000 1.169 371 A CA 2.169 54.078 52.037 -0.213 0.000 0.635 371 A CB -0.720 18.191 19.000 -0.149 0.000 0.810 371 A HN 0.420 nan 8.150 nan 0.000 0.446 372 S N -0.575 115.118 115.700 -0.012 0.000 2.368 372 S HA 0.006 4.475 4.470 -0.001 0.000 0.224 372 S C 2.060 176.629 174.600 -0.053 0.000 1.029 372 S CA 1.675 59.894 58.200 0.033 0.000 0.988 372 S CB -0.678 62.599 63.200 0.128 0.000 0.838 372 S HN 0.652 nan 8.310 nan 0.000 0.462 373 G N 1.608 110.383 108.800 -0.043 0.000 2.421 373 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.216 373 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.216 373 G C 1.479 176.258 174.900 -0.202 0.000 1.171 373 G CA 1.027 46.056 45.100 -0.118 0.000 0.775 373 G HN 0.427 nan 8.290 nan 0.000 0.543 374 M N 1.221 120.629 119.600 -0.321 0.000 2.229 374 M HA 0.109 4.588 4.480 -0.001 0.000 0.264 374 M C 2.951 179.033 176.300 -0.364 0.000 1.063 374 M CA 0.957 55.909 55.300 -0.581 0.000 1.114 374 M CB -1.198 30.483 32.600 -1.530 0.000 1.387 374 M HN 0.318 nan 8.290 nan 0.000 0.420 375 A N -1.052 121.661 122.820 -0.178 0.000 1.972 375 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 375 A C 2.130 179.706 177.584 -0.013 0.000 1.169 375 A CA 1.304 53.356 52.037 0.026 0.000 0.635 375 A CB -0.998 18.034 19.000 0.053 0.000 0.810 375 A HN 0.535 nan 8.150 nan 0.000 0.446 376 Y N 0.194 120.340 120.300 -0.257 0.000 2.184 376 Y HA -0.114 4.435 4.550 -0.002 0.000 0.290 376 Y C 2.271 178.087 175.900 -0.140 0.000 1.129 376 Y CA 1.796 59.729 58.100 -0.278 0.000 1.144 376 Y CB -0.350 37.710 38.460 -0.666 0.000 0.995 376 Y HN 0.039 nan 8.280 nan 0.000 0.513 377 V N 1.132 121.015 119.914 -0.052 0.000 2.282 377 V HA -0.358 3.761 4.120 -0.001 0.000 0.249 377 V C 2.394 178.491 176.094 0.006 0.000 1.057 377 V CA 2.405 64.688 62.300 -0.028 0.000 1.032 377 V CB -0.771 31.087 31.823 0.058 0.000 0.645 377 V HN 0.560 nan 8.190 nan 0.000 0.447 378 E N 0.753 120.982 120.200 0.049 0.000 2.038 378 E HA -0.294 4.055 4.350 -0.001 0.000 0.195 378 E C 2.381 179.003 176.600 0.037 0.000 1.000 378 E CA 1.905 58.376 56.400 0.119 0.000 0.803 378 E CB -0.184 29.642 29.700 0.211 0.000 0.750 378 E HN 0.729 nan 8.360 nan 0.000 0.448 379 R N -0.409 120.070 120.500 -0.036 0.000 2.235 379 R HA -0.014 4.325 4.340 -0.001 0.000 0.213 379 R C 1.682 177.918 176.300 -0.106 0.000 1.059 379 R CA 0.880 56.944 56.100 -0.061 0.000 0.997 379 R CB -0.071 30.194 30.300 -0.058 0.000 0.884 379 R HN 0.216 nan 8.270 nan 0.000 0.462 380 M N 1.150 120.646 119.600 -0.174 0.000 2.561 380 M HA 0.088 4.567 4.480 -0.001 0.000 0.238 380 M C -0.097 176.266 176.300 0.105 0.000 1.131 380 M CA 0.269 55.501 55.300 -0.113 0.000 1.046 380 M CB -0.689 31.731 32.600 -0.300 0.000 1.532 380 M HN 0.257 nan 8.290 nan 0.000 0.497 381 N N 0.514 119.254 118.700 0.066 0.000 2.758 381 N HA -0.224 4.515 4.740 -0.001 0.000 0.248 381 N C -1.330 174.178 175.510 -0.004 0.000 1.076 381 N CA 0.678 53.748 53.050 0.032 0.000 0.696 381 N CB -1.218 37.252 38.487 -0.028 0.000 0.979 381 N HN 0.336 nan 8.380 nan 0.000 0.550 382 Y N -1.133 119.166 120.300 -0.002 0.000 2.598 382 Y HA 0.659 5.208 4.550 -0.002 0.000 0.340 382 Y C 0.249 176.201 175.900 0.086 0.000 1.038 382 Y CA -0.760 57.359 58.100 0.031 0.000 1.100 382 Y CB 1.818 40.290 38.460 0.020 0.000 1.281 382 Y HN -0.105 nan 8.280 nan 0.000 0.488 383 V N 2.446 122.533 119.914 0.288 0.000 2.638 383 V HA 0.253 4.372 4.120 -0.001 0.000 0.306 383 V C 0.058 176.323 176.094 0.285 0.000 1.052 383 V CA -0.254 62.206 62.300 0.268 0.000 0.885 383 V CB 1.447 33.398 31.823 0.214 0.000 0.999 383 V HN 1.030 nan 8.190 nan 0.000 0.424 384 H N 5.564 124.764 119.070 0.218 0.000 2.343 384 H HA 0.071 4.627 4.556 -0.001 0.000 0.303 384 H C 1.556 176.971 175.328 0.144 0.000 1.068 384 H CA 2.004 58.165 56.048 0.189 0.000 1.359 384 H CB 0.421 30.278 29.762 0.158 0.000 1.402 384 H HN 0.851 nan 8.280 nan 0.000 0.515 385 R N -1.020 119.660 120.500 0.300 0.000 3.746 385 R HA -0.169 4.170 4.340 -0.001 0.000 0.465 385 R C -0.191 176.328 176.300 0.364 0.000 0.725 385 R CA 1.384 57.615 56.100 0.218 0.000 1.545 385 R CB -1.381 28.863 30.300 -0.093 0.000 2.197 385 R HN 0.277 nan 8.270 nan 0.000 0.438 386 D N 0.352 121.014 120.400 0.437 0.000 2.819 386 D HA 0.180 4.819 4.640 -0.001 0.000 0.326 386 D C -1.092 175.416 176.300 0.346 0.000 1.408 386 D CA -0.385 53.826 54.000 0.352 0.000 0.811 386 D CB 0.385 41.277 40.800 0.153 0.000 1.148 386 D HN 0.012 nan 8.370 nan 0.000 0.457 387 L N 2.407 123.824 121.223 0.325 0.000 2.313 387 L HA 0.441 4.780 4.340 -0.001 0.000 0.282 387 L C -0.011 176.950 176.870 0.152 0.000 1.092 387 L CA 0.445 55.341 54.840 0.094 0.000 0.831 387 L CB -0.058 42.073 42.059 0.120 0.000 1.159 387 L HN 0.200 nan 8.230 nan 0.000 0.442 388 R N 3.470 123.978 120.500 0.014 0.000 2.774 388 R HA 0.548 4.887 4.340 -0.001 0.000 0.279 388 R C 0.081 176.359 176.300 -0.036 0.000 1.022 388 R CA -0.369 55.731 56.100 0.001 0.000 0.855 388 R CB 0.225 30.193 30.300 -0.554 0.000 1.279 388 R HN 0.365 nan 8.270 nan 0.000 0.485 389 A N 0.975 123.820 122.820 0.042 0.000 1.917 389 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 389 A C 2.184 179.746 177.584 -0.037 0.000 1.182 389 A CA 2.505 54.556 52.037 0.023 0.000 0.633 389 A CB -0.998 18.055 19.000 0.087 0.000 0.819 389 A HN 0.871 nan 8.150 nan 0.000 0.448 390 A N -0.404 122.359 122.820 -0.095 0.000 2.070 390 A HA -0.161 4.159 4.320 -0.001 0.000 0.220 390 A C 1.560 179.082 177.584 -0.102 0.000 1.159 390 A CA 1.539 53.514 52.037 -0.103 0.000 0.656 390 A CB -0.672 18.233 19.000 -0.159 0.000 0.800 390 A HN 0.743 nan 8.150 nan 0.000 0.453 391 N N -0.768 117.862 118.700 -0.117 0.000 2.235 391 N HA 0.220 4.959 4.740 -0.001 0.000 0.209 391 N C -0.869 174.558 175.510 -0.138 0.000 1.122 391 N CA -0.321 52.655 53.050 -0.123 0.000 0.845 391 N CB 0.616 39.038 38.487 -0.108 0.000 1.004 391 N HN 0.228 nan 8.380 nan 0.000 0.499 392 I N 1.681 122.188 120.570 -0.104 0.000 2.441 392 I HA 0.344 4.513 4.170 -0.001 0.000 0.295 392 I C -0.144 175.915 176.117 -0.096 0.000 0.994 392 I CA -0.646 60.596 61.300 -0.096 0.000 1.144 392 I CB 1.597 39.558 38.000 -0.065 0.000 1.314 392 I HN -0.065 nan 8.210 nan 0.000 0.445 393 L N 5.763 126.922 121.223 -0.107 0.000 2.317 393 L HA 0.601 4.941 4.340 -0.001 0.000 0.281 393 L C -0.335 176.435 176.870 -0.166 0.000 1.024 393 L CA -0.895 53.869 54.840 -0.127 0.000 0.810 393 L CB 2.126 44.110 42.059 -0.124 0.000 1.240 393 L HN 0.218 nan 8.230 nan 0.000 0.427 394 V N 1.520 121.297 119.914 -0.228 0.000 2.630 394 V HA 0.803 4.922 4.120 -0.001 0.000 0.305 394 V C 0.500 176.423 176.094 -0.285 0.000 1.046 394 V CA -0.335 61.762 62.300 -0.338 0.000 0.934 394 V CB 1.565 32.989 31.823 -0.666 0.000 1.003 394 V HN 0.924 nan 8.190 nan 0.000 0.451 395 G N 1.319 109.971 108.800 -0.246 0.000 3.176 395 G HA2 0.548 4.507 3.960 -0.001 0.000 0.272 395 G HA3 0.548 4.507 3.960 -0.001 0.000 0.272 395 G C -0.842 173.984 174.900 -0.124 0.000 1.349 395 G CA -0.574 44.421 45.100 -0.174 0.000 0.953 395 G HN 0.480 nan 8.290 nan 0.000 0.559 396 E N 0.581 120.746 120.200 -0.059 0.000 2.442 396 E HA -0.017 4.332 4.350 -0.001 0.000 0.262 396 E C 0.715 177.303 176.600 -0.021 0.000 1.004 396 E CA 0.491 56.882 56.400 -0.014 0.000 0.928 396 E CB 0.549 30.259 29.700 0.016 0.000 0.937 396 E HN 0.719 nan 8.360 nan 0.000 0.446 397 N N 2.197 120.897 118.700 0.001 0.000 2.829 397 N HA -0.243 4.496 4.740 -0.001 0.000 0.250 397 N C -0.400 175.100 175.510 -0.016 0.000 1.090 397 N CA 0.445 53.497 53.050 0.004 0.000 0.781 397 N CB -0.749 37.740 38.487 0.003 0.000 1.124 397 N HN 0.567 nan 8.380 nan 0.000 0.559 398 L N -1.980 119.211 121.223 -0.055 0.000 3.865 398 L HA -0.233 4.106 4.340 -0.001 0.000 0.408 398 L C -0.216 176.583 176.870 -0.119 0.000 1.209 398 L CA 0.310 55.079 54.840 -0.119 0.000 0.940 398 L CB -1.884 40.159 42.059 -0.027 0.000 1.971 398 L HN 0.066 nan 8.230 nan 0.000 0.899 399 V N 0.116 119.964 119.914 -0.111 0.000 2.521 399 V HA 0.054 4.173 4.120 -0.001 0.000 0.286 399 V C 0.829 176.852 176.094 -0.119 0.000 1.034 399 V CA 0.080 62.329 62.300 -0.085 0.000 1.045 399 V CB 1.212 32.996 31.823 -0.065 0.000 0.974 399 V HN 0.394 nan 8.190 nan 0.000 0.480 400 C N 5.982 125.232 119.300 -0.083 0.000 2.322 400 C HA 0.674 5.133 4.460 -0.001 0.000 0.324 400 C C 0.238 175.203 174.990 -0.042 0.000 1.284 400 C CA -1.060 57.908 59.018 -0.083 0.000 1.606 400 C CB 0.767 28.470 27.740 -0.062 0.000 2.251 400 C HN 0.830 nan 8.230 nan 0.000 0.502 401 K N 1.707 122.078 120.400 -0.049 0.000 2.316 401 K HA 0.678 4.997 4.320 -0.001 0.000 0.251 401 K C -0.823 175.767 176.600 -0.017 0.000 0.934 401 K CA -0.371 55.909 56.287 -0.011 0.000 0.802 401 K CB 1.485 33.975 32.500 -0.015 0.000 1.171 401 K HN 0.458 nan 8.250 nan 0.000 0.426 402 V N 2.570 122.501 119.914 0.027 0.000 2.583 402 V HA 0.671 4.790 4.120 -0.001 0.000 0.287 402 V C 0.187 176.235 176.094 -0.078 0.000 1.051 402 V CA -0.277 61.996 62.300 -0.045 0.000 1.010 402 V CB 1.013 32.829 31.823 -0.011 0.000 0.988 402 V HN 0.915 nan 8.190 nan 0.000 0.478 403 A N 2.593 125.214 122.820 -0.332 0.000 2.486 403 A HA 0.704 5.023 4.320 -0.001 0.000 0.277 403 A C -0.378 176.764 177.584 -0.736 0.000 1.282 403 A CA -0.520 51.222 52.037 -0.492 0.000 0.784 403 A CB 0.854 19.729 19.000 -0.207 0.000 1.350 403 A HN 0.855 nan 8.150 nan 0.000 0.454 404 D N -0.841 119.226 120.400 -0.554 0.000 2.956 404 D HA -0.141 4.498 4.640 -0.001 0.000 0.240 404 D C -0.553 175.412 176.300 -0.558 0.000 1.141 404 D CA 0.840 54.601 54.000 -0.398 0.000 0.820 404 D CB -1.048 39.628 40.800 -0.207 0.000 0.988 404 D HN 0.463 nan 8.370 nan 0.000 0.417 405 F N -0.065 119.800 119.950 -0.141 0.000 2.731 405 F HA 0.192 4.718 4.527 -0.002 0.000 0.304 405 F C 2.450 178.102 175.800 -0.246 0.000 1.133 405 F CA 0.099 57.955 58.000 -0.240 0.000 1.380 405 F CB 0.368 39.271 39.000 -0.161 0.000 1.079 405 F HN 0.305 nan 8.300 nan 0.000 0.550 406 G N 0.568 109.267 108.800 -0.169 0.000 2.442 406 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.219 406 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.219 406 G C 1.491 176.299 174.900 -0.154 0.000 1.141 406 G CA 0.708 45.701 45.100 -0.178 0.000 0.763 406 G HN 0.408 nan 8.290 nan 0.000 0.554 407 L N 0.608 121.725 121.223 -0.177 0.000 2.607 407 L HA 0.377 4.716 4.340 -0.001 0.000 0.228 407 L C 1.560 178.373 176.870 -0.095 0.000 1.123 407 L CA -0.408 54.356 54.840 -0.126 0.000 0.890 407 L CB 0.075 42.080 42.059 -0.091 0.000 1.103 407 L HN 0.208 nan 8.230 nan 0.000 0.468 408 A N 1.708 124.469 122.820 -0.098 0.000 2.440 408 A HA 0.522 4.841 4.320 -0.001 0.000 0.251 408 A C 0.167 177.833 177.584 0.137 0.000 1.089 408 A CA -0.042 52.013 52.037 0.030 0.000 0.779 408 A CB 0.176 19.236 19.000 0.101 0.000 1.022 408 A HN 0.493 nan 8.150 nan 0.000 0.492 409 R N 1.462 122.071 120.500 0.181 0.000 2.707 409 R HA 0.644 4.983 4.340 -0.001 0.000 0.272 409 R C -1.339 174.873 176.300 -0.147 0.000 1.011 409 R CA -1.004 55.147 56.100 0.086 0.000 0.893 409 R CB 0.577 30.875 30.300 -0.003 0.000 1.233 409 R HN 0.433 nan 8.270 nan 0.000 0.464 410 L N 2.414 123.318 121.223 -0.532 0.000 2.453 410 L HA 0.280 4.619 4.340 -0.001 0.000 0.272 410 L C -0.224 176.443 176.870 -0.339 0.000 1.182 410 L CA -0.476 53.857 54.840 -0.846 0.000 0.858 410 L CB 0.295 41.962 42.059 -0.654 0.000 1.120 410 L HN 0.650 nan 8.230 nan 0.000 0.474 411 I N 4.280 124.698 120.570 -0.253 0.000 2.421 411 I HA 0.046 4.215 4.170 -0.001 0.000 0.291 411 I C 0.836 176.899 176.117 -0.089 0.000 1.089 411 I CA -0.392 60.847 61.300 -0.103 0.000 1.354 411 I CB 0.379 38.354 38.000 -0.042 0.000 1.413 411 I HN 0.640 nan 8.210 nan 0.000 0.513 423 K N 2.109 122.452 120.400 -0.096 0.000 4.788 423 K HA -0.172 4.147 4.320 -0.001 0.000 0.269 423 K C -0.299 176.364 176.600 0.104 0.000 0.678 423 K CA 0.698 57.038 56.287 0.089 0.000 0.716 423 K CB -1.088 31.470 32.500 0.097 0.000 2.155 423 K HN 0.512 nan 8.250 nan 0.000 0.370 424 F N 1.765 121.781 119.950 0.110 0.000 2.641 424 F HA -0.089 4.438 4.527 -0.001 0.000 0.350 424 F C -1.214 174.676 175.800 0.149 0.000 1.120 424 F CA -1.500 56.582 58.000 0.136 0.000 1.348 424 F CB -0.654 38.481 39.000 0.226 0.000 1.005 424 F HN 0.344 nan 8.300 nan 0.000 0.621 425 P HA -0.011 nan 4.420 nan 0.000 0.259 425 P C 1.020 178.558 177.300 0.397 0.000 1.211 425 P CA 0.150 63.471 63.100 0.368 0.000 0.810 425 P CB 0.147 32.103 31.700 0.426 0.000 0.815 426 I N 3.397 124.118 120.570 0.253 0.000 2.194 426 I HA -0.274 3.895 4.170 -0.001 0.000 0.246 426 I C 1.762 177.938 176.117 0.099 0.000 1.093 426 I CA 1.883 63.256 61.300 0.121 0.000 1.355 426 I CB -0.826 37.189 38.000 0.024 0.000 1.046 426 I HN 0.442 nan 8.210 nan 0.000 0.413 427 K N -0.916 119.566 120.400 0.137 0.000 2.360 427 K HA -0.174 4.145 4.320 -0.001 0.000 0.201 427 K C 1.904 178.507 176.600 0.005 0.000 1.046 427 K CA 1.054 57.339 56.287 -0.004 0.000 0.945 427 K CB -0.013 32.395 32.500 -0.154 0.000 0.750 427 K HN 0.462 nan 8.250 nan 0.000 0.464 428 W N 0.911 122.370 121.300 0.264 0.000 2.915 428 W HA 0.104 4.763 4.660 -0.001 0.000 0.276 428 W C 0.202 176.926 176.519 0.341 0.000 1.215 428 W CA -0.004 57.536 57.345 0.325 0.000 1.514 428 W CB 0.353 29.972 29.460 0.265 0.000 1.017 428 W HN -0.193 nan 8.180 nan 0.000 0.598 429 T N 1.736 116.516 114.554 0.376 0.000 2.856 429 T HA 0.474 4.823 4.350 -0.001 0.000 0.292 429 T C 0.341 174.852 174.700 -0.315 0.000 0.980 429 T CA -0.328 61.855 62.100 0.138 0.000 1.091 429 T CB 1.894 70.844 68.868 0.137 0.000 0.936 429 T HN -0.014 nan 8.240 nan 0.000 0.503 430 A N 5.059 127.545 122.820 -0.556 0.000 2.498 430 A HA 0.331 4.651 4.320 -0.001 0.000 0.239 430 A C -1.124 175.928 177.584 -0.886 0.000 1.068 430 A CA -1.133 50.167 52.037 -1.228 0.000 0.766 430 A CB -0.202 18.447 19.000 -0.585 0.000 1.003 430 A HN 0.544 nan 8.150 nan 0.000 0.497 431 P HA -0.260 nan 4.420 nan 0.000 0.215 431 P C 1.496 178.491 177.300 -0.509 0.000 1.163 431 P CA 1.811 64.554 63.100 -0.595 0.000 0.894 431 P CB 0.073 31.483 31.700 -0.483 0.000 0.791 432 E N 0.150 120.110 120.200 -0.401 0.000 2.153 432 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 432 E C 1.805 178.159 176.600 -0.411 0.000 0.988 432 E CA 1.844 58.092 56.400 -0.254 0.000 0.811 432 E CB -1.063 28.598 29.700 -0.065 0.000 0.746 432 E HN 0.182 nan 8.360 nan 0.000 0.466 433 A N 1.636 124.090 122.820 -0.611 0.000 1.898 433 A HA 0.265 4.584 4.320 -0.001 0.000 0.214 433 A C 2.488 179.541 177.584 -0.885 0.000 1.183 433 A CA 1.638 53.024 52.037 -1.084 0.000 0.622 433 A CB -0.569 17.557 19.000 -1.456 0.000 0.824 433 A HN 0.399 nan 8.150 nan 0.000 0.444 434 A N -0.382 122.093 122.820 -0.575 0.000 1.898 434 A HA 0.072 4.392 4.320 -0.001 0.000 0.216 434 A C 2.148 179.534 177.584 -0.330 0.000 1.181 434 A CA 1.407 53.250 52.037 -0.323 0.000 0.620 434 A CB -0.455 18.397 19.000 -0.247 0.000 0.819 434 A HN 0.440 nan 8.150 nan 0.000 0.442 435 L N -2.579 118.310 121.223 -0.555 0.000 2.102 435 L HA -0.034 4.306 4.340 -0.001 0.000 0.202 435 L C 1.811 178.260 176.870 -0.702 0.000 1.076 435 L CA 0.945 55.328 54.840 -0.762 0.000 0.761 435 L CB -0.230 41.047 42.059 -1.303 0.000 0.921 435 L HN 0.512 nan 8.230 nan 0.000 0.444 436 Y N -0.929 119.285 120.300 -0.145 0.000 2.481 436 Y HA 0.414 4.963 4.550 -0.001 0.000 0.247 436 Y C 1.598 177.433 175.900 -0.109 0.000 1.151 436 Y CA -0.219 57.816 58.100 -0.108 0.000 1.238 436 Y CB -0.034 38.361 38.460 -0.107 0.000 1.179 436 Y HN 0.169 nan 8.280 nan 0.000 0.524 437 G N 1.256 109.979 108.800 -0.128 0.000 2.143 437 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.248 437 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.248 437 G C 0.378 175.191 174.900 -0.144 0.000 0.991 437 G CA -0.289 44.766 45.100 -0.075 0.000 0.689 437 G HN 0.377 nan 8.290 nan 0.000 0.522 438 R N -0.067 120.268 120.500 -0.275 0.000 3.268 438 R HA 0.350 4.690 4.340 -0.001 0.000 0.217 438 R C -0.436 175.661 176.300 -0.338 0.000 1.568 438 R CA -0.150 55.839 56.100 -0.186 0.000 1.322 438 R CB -0.281 29.962 30.300 -0.094 0.000 1.280 438 R HN 0.253 nan 8.270 nan 0.000 0.667 439 F N 1.194 121.106 119.950 -0.063 0.000 2.404 439 F HA 0.178 4.704 4.527 -0.001 0.000 0.358 439 F C 1.113 176.909 175.800 -0.006 0.000 1.120 439 F CA -0.073 57.889 58.000 -0.065 0.000 1.144 439 F CB 1.299 40.236 39.000 -0.106 0.000 1.133 439 F HN 0.278 nan 8.300 nan 0.000 0.495 440 T N -0.038 114.612 114.554 0.160 0.000 2.838 440 T HA 0.329 4.678 4.350 -0.001 0.000 0.292 440 T C 0.542 175.352 174.700 0.183 0.000 1.113 440 T CA -0.733 61.450 62.100 0.137 0.000 1.008 440 T CB 1.287 70.200 68.868 0.075 0.000 1.259 440 T HN 0.345 nan 8.240 nan 0.000 0.520 441 I N 0.731 121.406 120.570 0.174 0.000 2.530 441 I HA -0.039 4.130 4.170 -0.001 0.000 0.257 441 I C 1.927 178.164 176.117 0.201 0.000 1.179 441 I CA 1.434 62.877 61.300 0.240 0.000 1.440 441 I CB -0.343 37.789 38.000 0.220 0.000 1.087 441 I HN 0.513 nan 8.210 nan 0.000 0.440 442 K N 0.072 120.543 120.400 0.118 0.000 2.228 442 K HA 0.038 4.357 4.320 -0.001 0.000 0.202 442 K C 2.217 178.918 176.600 0.169 0.000 1.051 442 K CA 1.264 57.599 56.287 0.081 0.000 0.960 442 K CB -0.453 32.076 32.500 0.048 0.000 0.743 442 K HN 0.527 nan 8.250 nan 0.000 0.458 443 S N 0.967 116.774 115.700 0.178 0.000 2.414 443 S HA -0.076 4.394 4.470 -0.001 0.000 0.227 443 S C 1.440 176.254 174.600 0.357 0.000 1.022 443 S CA 0.789 59.104 58.200 0.193 0.000 0.958 443 S CB -0.075 63.139 63.200 0.024 0.000 0.797 443 S HN 0.098 nan 8.310 nan 0.000 0.493 444 D N 1.713 122.348 120.400 0.391 0.000 2.144 444 D HA 0.006 4.645 4.640 -0.001 0.000 0.200 444 D C 2.009 178.689 176.300 0.634 0.000 0.978 444 D CA 0.658 54.971 54.000 0.521 0.000 0.833 444 D CB -0.443 40.697 40.800 0.566 0.000 0.961 444 D HN 0.282 nan 8.370 nan 0.000 0.470 445 V N 0.814 120.954 119.914 0.376 0.000 2.490 445 V HA -0.184 3.935 4.120 -0.001 0.000 0.250 445 V C 2.079 178.362 176.094 0.314 0.000 1.061 445 V CA 1.088 63.433 62.300 0.074 0.000 1.064 445 V CB -0.336 31.284 31.823 -0.339 0.000 0.670 445 V HN 0.405 nan 8.190 nan 0.000 0.461 446 W N 0.992 122.432 121.300 0.233 0.000 2.379 446 W HA -0.173 4.486 4.660 -0.001 0.000 0.307 446 W C 2.494 179.285 176.519 0.452 0.000 1.200 446 W CA 1.937 59.492 57.345 0.350 0.000 1.297 446 W CB -0.620 29.008 29.460 0.280 0.000 1.140 446 W HN 0.321 nan 8.180 nan 0.000 0.507 447 S N 0.883 117.051 115.700 0.780 0.000 2.370 447 S HA -0.253 4.216 4.470 -0.001 0.000 0.226 447 S C 1.607 176.546 174.600 0.564 0.000 1.033 447 S CA 1.742 60.356 58.200 0.691 0.000 1.011 447 S CB -1.129 62.434 63.200 0.604 0.000 0.852 447 S HN 0.318 nan 8.310 nan 0.000 0.457 448 F N 2.472 122.663 119.950 0.401 0.000 2.126 448 F HA -0.044 4.482 4.527 -0.002 0.000 0.299 448 F C 2.287 178.190 175.800 0.171 0.000 1.096 448 F CA 1.266 59.450 58.000 0.307 0.000 1.255 448 F CB -0.885 38.385 39.000 0.450 0.000 0.997 448 F HN 0.233 nan 8.300 nan 0.000 0.479 449 G N 0.681 109.570 108.800 0.149 0.000 2.422 449 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.218 449 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.218 449 G C 1.624 176.598 174.900 0.123 0.000 1.146 449 G CA 1.007 45.977 45.100 -0.217 0.000 0.769 449 G HN 0.346 nan 8.290 nan 0.000 0.547 450 I N 0.671 121.485 120.570 0.406 0.000 2.286 450 I HA -0.032 4.137 4.170 -0.001 0.000 0.245 450 I C 2.542 178.733 176.117 0.123 0.000 1.104 450 I CA 0.594 62.048 61.300 0.257 0.000 1.397 450 I CB -1.019 37.041 38.000 0.100 0.000 1.072 450 I HN 0.170 nan 8.210 nan 0.000 0.417 451 L N 1.165 122.470 121.223 0.136 0.000 2.131 451 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 451 L C 2.224 179.021 176.870 -0.121 0.000 1.092 451 L CA 1.664 56.542 54.840 0.064 0.000 0.759 451 L CB -0.976 41.095 42.059 0.020 0.000 0.903 451 L HN 0.135 nan 8.230 nan 0.000 0.435 452 L N -0.481 120.585 121.223 -0.262 0.000 2.083 452 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 452 L C 2.554 179.364 176.870 -0.100 0.000 1.083 452 L CA 1.738 56.422 54.840 -0.259 0.000 0.752 452 L CB -1.238 40.629 42.059 -0.319 0.000 0.899 452 L HN 0.513 nan 8.230 nan 0.000 0.433 453 T N -3.191 111.350 114.554 -0.022 0.000 2.821 453 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 453 T C 1.581 176.282 174.700 0.002 0.000 1.046 453 T CA 1.150 63.253 62.100 0.005 0.000 1.139 453 T CB -0.280 68.596 68.868 0.013 0.000 0.871 453 T HN 0.373 nan 8.240 nan 0.000 0.454 454 E N 1.060 121.278 120.200 0.031 0.000 2.077 454 E HA -0.024 4.325 4.350 -0.001 0.000 0.193 454 E C 2.228 178.856 176.600 0.046 0.000 0.989 454 E CA 1.152 57.597 56.400 0.075 0.000 0.800 454 E CB -0.347 29.452 29.700 0.165 0.000 0.746 454 E HN 0.479 nan 8.360 nan 0.000 0.452 455 L N 0.606 121.837 121.223 0.013 0.000 2.156 455 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 455 L C 2.512 179.388 176.870 0.011 0.000 1.095 455 L CA 1.381 56.227 54.840 0.010 0.000 0.770 455 L CB -0.284 41.759 42.059 -0.026 0.000 0.914 455 L HN 0.253 nan 8.230 nan 0.000 0.439 456 T N -5.623 108.929 114.554 -0.003 0.000 3.144 456 T HA 0.012 4.361 4.350 -0.001 0.000 0.249 456 T C 1.120 175.825 174.700 0.009 0.000 1.089 456 T CA 0.637 62.739 62.100 0.003 0.000 0.989 456 T CB -0.222 68.641 68.868 -0.009 0.000 0.992 456 T HN 0.350 nan 8.240 nan 0.000 0.540 457 T N -1.727 112.834 114.554 0.011 0.000 3.209 457 T HA 0.377 4.727 4.350 -0.001 0.000 0.295 457 T C 0.278 174.986 174.700 0.013 0.000 0.977 457 T CA -0.645 61.460 62.100 0.008 0.000 0.922 457 T CB -0.340 68.528 68.868 -0.000 0.000 1.152 457 T HN 0.327 nan 8.240 nan 0.000 0.527 458 K N 0.883 121.295 120.400 0.020 0.000 3.218 458 K HA -0.105 4.215 4.320 -0.001 0.000 0.276 458 K C 0.956 177.575 176.600 0.031 0.000 1.173 458 K CA 0.518 56.815 56.287 0.017 0.000 0.812 458 K CB -1.899 30.596 32.500 -0.008 0.000 1.275 458 K HN 1.079 nan 8.250 nan 0.000 0.504 459 G N -0.026 108.807 108.800 0.054 0.000 2.143 459 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.248 459 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.248 459 G C -0.001 174.955 174.900 0.092 0.000 0.991 459 G CA 0.235 45.384 45.100 0.082 0.000 0.689 459 G HN 0.159 nan 8.290 nan 0.000 0.522 460 R N -0.313 120.227 120.500 0.066 0.000 2.694 460 R HA 0.363 4.702 4.340 -0.001 0.000 0.268 460 R C 0.880 177.235 176.300 0.092 0.000 1.061 460 R CA -0.459 55.679 56.100 0.062 0.000 1.133 460 R CB 0.558 30.874 30.300 0.027 0.000 1.020 460 R HN 0.164 nan 8.270 nan 0.000 0.475 461 V N 5.572 125.549 119.914 0.104 0.000 2.572 461 V HA 0.065 4.184 4.120 -0.001 0.000 0.291 461 V C -1.697 174.390 176.094 -0.010 0.000 1.039 461 V CA -1.110 61.269 62.300 0.131 0.000 1.055 461 V CB 0.771 32.695 31.823 0.168 0.000 0.969 461 V HN 0.612 nan 8.190 nan 0.000 0.482 462 P HA 0.079 nan 4.420 nan 0.000 0.268 462 P C -0.765 176.480 177.300 -0.092 0.000 1.208 462 P CA 0.080 62.992 63.100 -0.313 0.000 0.777 462 P CB -0.007 31.350 31.700 -0.572 0.000 0.875 463 Y N -1.576 118.654 120.300 -0.116 0.000 3.001 463 Y HA -0.166 4.383 4.550 -0.002 0.000 0.187 463 Y C -1.819 174.056 175.900 -0.042 0.000 1.462 463 Y CA -0.585 57.483 58.100 -0.052 0.000 0.936 463 Y CB -2.622 35.797 38.460 -0.069 0.000 1.337 463 Y HN 0.394 nan 8.280 nan 0.000 0.428 464 P HA 0.191 nan 4.420 nan 0.000 0.260 464 P C 1.078 178.401 177.300 0.038 0.000 1.185 464 P CA 2.005 65.128 63.100 0.039 0.000 0.763 464 P CB 0.686 32.395 31.700 0.016 0.000 0.776 465 G N 2.313 111.132 108.800 0.031 0.000 2.159 465 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.256 465 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.256 465 G C 0.017 174.916 174.900 -0.000 0.000 0.977 465 G CA -0.287 44.821 45.100 0.013 0.000 0.652 465 G HN 0.465 nan 8.290 nan 0.000 0.531 466 M N 0.717 120.323 119.600 0.010 0.000 2.364 466 M HA 0.545 5.025 4.480 -0.001 0.000 0.334 466 M C 0.432 176.718 176.300 -0.024 0.000 1.107 466 M CA -0.856 54.428 55.300 -0.027 0.000 0.988 466 M CB 2.305 34.876 32.600 -0.048 0.000 1.673 466 M HN -0.063 nan 8.290 nan 0.000 0.441 467 V N 2.329 122.219 119.914 -0.041 0.000 2.904 467 V HA 0.147 4.266 4.120 -0.001 0.000 0.305 467 V C 1.115 177.176 176.094 -0.055 0.000 1.067 467 V CA -0.577 61.706 62.300 -0.029 0.000 1.044 467 V CB 0.942 32.749 31.823 -0.026 0.000 1.050 467 V HN 0.830 nan 8.190 nan 0.000 0.475 468 N N 1.614 120.293 118.700 -0.034 0.000 2.089 468 N HA -0.237 4.502 4.740 -0.001 0.000 0.198 468 N C 1.764 177.225 175.510 -0.082 0.000 1.017 468 N CA 1.894 54.914 53.050 -0.049 0.000 0.880 468 N CB -0.537 37.947 38.487 -0.006 0.000 1.042 468 N HN 0.619 nan 8.380 nan 0.000 0.446 469 R N 1.161 121.623 120.500 -0.063 0.000 2.096 469 R HA 0.037 4.376 4.340 -0.001 0.000 0.235 469 R C 1.932 178.177 176.300 -0.092 0.000 1.127 469 R CA 1.231 57.290 56.100 -0.069 0.000 0.968 469 R CB -0.299 29.972 30.300 -0.049 0.000 0.861 469 R HN 0.376 nan 8.270 nan 0.000 0.440 470 E N -0.626 119.514 120.200 -0.100 0.000 2.106 470 E HA -0.128 4.222 4.350 -0.001 0.000 0.192 470 E C 1.780 178.274 176.600 -0.177 0.000 0.984 470 E CA 1.272 57.599 56.400 -0.122 0.000 0.806 470 E CB 0.149 29.781 29.700 -0.114 0.000 0.750 470 E HN 0.151 nan 8.360 nan 0.000 0.458 471 V N 1.509 121.285 119.914 -0.229 0.000 2.237 471 V HA -0.281 3.838 4.120 -0.001 0.000 0.245 471 V C 2.489 178.409 176.094 -0.291 0.000 1.046 471 V CA 1.688 63.755 62.300 -0.389 0.000 1.007 471 V CB -0.542 30.961 31.823 -0.534 0.000 0.638 471 V HN 0.295 nan 8.190 nan 0.000 0.445 472 L N 0.617 121.710 121.223 -0.215 0.000 2.013 472 L HA -0.257 4.082 4.340 -0.001 0.000 0.212 472 L C 2.059 178.853 176.870 -0.127 0.000 1.073 472 L CA 2.746 57.483 54.840 -0.170 0.000 0.753 472 L CB -0.960 41.015 42.059 -0.140 0.000 0.890 472 L HN 0.472 nan 8.230 nan 0.000 0.432 473 D N -1.777 118.558 120.400 -0.108 0.000 2.084 473 D HA -0.213 4.426 4.640 -0.001 0.000 0.194 473 D C 2.124 178.391 176.300 -0.055 0.000 0.990 473 D CA 1.163 55.117 54.000 -0.075 0.000 0.826 473 D CB 0.038 40.795 40.800 -0.072 0.000 0.971 473 D HN 0.377 nan 8.370 nan 0.000 0.453 474 Q N -0.033 119.721 119.800 -0.075 0.000 2.084 474 Q HA -0.094 4.246 4.340 -0.001 0.000 0.202 474 Q C 2.481 178.536 176.000 0.092 0.000 0.978 474 Q CA 0.658 56.446 55.803 -0.024 0.000 0.844 474 Q CB -0.500 28.153 28.738 -0.143 0.000 0.898 474 Q HN 0.290 nan 8.270 nan 0.000 0.426 475 V N 1.668 121.612 119.914 0.051 0.000 2.490 475 V HA -0.206 3.913 4.120 -0.001 0.000 0.250 475 V C 2.228 178.375 176.094 0.088 0.000 1.061 475 V CA 1.548 63.915 62.300 0.110 0.000 1.064 475 V CB -0.338 31.513 31.823 0.046 0.000 0.670 475 V HN 0.291 nan 8.190 nan 0.000 0.461 476 E N 0.236 120.450 120.200 0.023 0.000 2.150 476 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 476 E C 2.177 178.805 176.600 0.048 0.000 0.985 476 E CA 0.754 57.166 56.400 0.020 0.000 0.814 476 E CB -0.172 29.521 29.700 -0.012 0.000 0.752 476 E HN 0.574 nan 8.360 nan 0.000 0.466 477 R N -0.466 120.069 120.500 0.058 0.000 2.325 477 R HA 0.105 4.444 4.340 -0.001 0.000 0.214 477 R C 1.144 177.503 176.300 0.097 0.000 0.961 477 R CA 0.524 56.664 56.100 0.067 0.000 1.086 477 R CB 0.214 30.549 30.300 0.057 0.000 1.037 477 R HN 0.194 nan 8.270 nan 0.000 0.493 478 G N 0.514 109.384 108.800 0.117 0.000 2.176 478 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.253 478 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.253 478 G C -0.055 174.923 174.900 0.130 0.000 0.979 478 G CA 0.039 45.212 45.100 0.120 0.000 0.641 478 G HN 0.476 nan 8.290 nan 0.000 0.530 479 Y N 2.583 122.920 120.300 0.062 0.000 2.610 479 Y HA 0.551 5.100 4.550 -0.001 0.000 0.332 479 Y C 0.578 176.527 175.900 0.081 0.000 1.201 479 Y CA -0.083 58.056 58.100 0.065 0.000 1.465 479 Y CB 0.509 38.999 38.460 0.051 0.000 1.283 479 Y HN 0.219 nan 8.280 nan 0.000 0.563 480 R N 6.095 126.120 120.500 -0.791 0.000 2.725 480 R HA 0.340 4.679 4.340 -0.001 0.000 0.277 480 R C -0.834 174.960 176.300 -0.844 0.000 0.987 480 R CA -1.159 54.595 56.100 -0.578 0.000 0.901 480 R CB 1.797 32.019 30.300 -0.130 0.000 1.207 480 R HN 0.872 nan 8.270 nan 0.000 0.463 481 M N 4.067 123.312 119.600 -0.592 0.000 2.250 481 M HA 0.102 4.581 4.480 -0.001 0.000 0.337 481 M C -1.596 174.666 176.300 -0.063 0.000 1.161 481 M CA -0.665 54.425 55.300 -0.349 0.000 1.088 481 M CB 0.260 32.602 32.600 -0.430 0.000 1.639 481 M HN 0.198 nan 8.290 nan 0.000 0.447 482 P HA 0.069 nan 4.420 nan 0.000 0.277 482 P C -0.731 176.281 177.300 -0.480 0.000 1.271 482 P CA -0.680 62.303 63.100 -0.196 0.000 0.795 482 P CB 0.557 32.191 31.700 -0.109 0.000 1.101 483 C N 1.961 120.752 119.300 -0.847 0.000 2.638 483 C HA 0.188 4.647 4.460 -0.001 0.000 0.410 483 C C -1.934 172.892 174.990 -0.273 0.000 1.404 483 C CA -0.939 57.629 59.018 -0.750 0.000 1.651 483 C CB -1.752 25.692 27.740 -0.494 0.000 2.495 483 C HN 0.385 nan 8.230 nan 0.000 0.606 484 P HA 0.219 nan 4.420 nan 0.000 0.269 484 P C -2.421 174.851 177.300 -0.046 0.000 1.209 484 P CA -0.478 62.578 63.100 -0.074 0.000 0.776 484 P CB 0.012 31.689 31.700 -0.038 0.000 0.876 485 P HA -0.034 nan 4.420 nan 0.000 0.267 485 P C 0.372 177.683 177.300 0.018 0.000 1.200 485 P CA 0.605 63.701 63.100 -0.005 0.000 0.772 485 P CB 0.219 31.918 31.700 -0.002 0.000 0.855 486 E N -2.222 118.001 120.200 0.039 0.000 3.975 486 E HA -0.243 4.106 4.350 -0.001 0.000 0.342 486 E C -0.035 176.626 176.600 0.101 0.000 0.677 486 E CA 0.745 57.190 56.400 0.075 0.000 1.238 486 E CB -1.552 28.190 29.700 0.070 0.000 1.665 486 E HN 0.543 nan 8.360 nan 0.000 0.429 487 C N 2.272 121.611 119.300 0.066 0.000 2.347 487 C HA 0.450 4.909 4.460 -0.001 0.000 0.353 487 C C -2.125 172.923 174.990 0.096 0.000 1.273 487 C CA -1.622 57.438 59.018 0.069 0.000 1.861 487 C CB -0.050 27.705 27.740 0.025 0.000 2.420 487 C HN 0.003 nan 8.230 nan 0.000 0.542 488 P HA 0.134 nan 4.420 nan 0.000 0.268 488 P C 0.498 177.886 177.300 0.147 0.000 1.205 488 P CA 0.294 63.495 63.100 0.168 0.000 0.771 488 P CB 0.478 32.319 31.700 0.236 0.000 0.858 489 E N 0.948 121.224 120.200 0.128 0.000 2.160 489 E HA -0.206 4.143 4.350 -0.001 0.000 0.195 489 E C 1.785 178.475 176.600 0.149 0.000 0.991 489 E CA 1.789 58.271 56.400 0.136 0.000 0.810 489 E CB -0.202 29.561 29.700 0.105 0.000 0.742 489 E HN 0.552 nan 8.360 nan 0.000 0.466 490 S N 0.753 116.549 115.700 0.160 0.000 2.399 490 S HA -0.154 4.315 4.470 -0.001 0.000 0.231 490 S C 1.964 176.725 174.600 0.268 0.000 1.022 490 S CA 0.734 59.057 58.200 0.205 0.000 0.983 490 S CB -0.147 63.180 63.200 0.212 0.000 0.803 490 S HN 0.147 nan 8.310 nan 0.000 0.480 491 L N 1.517 122.882 121.223 0.237 0.000 2.162 491 L HA 0.119 4.458 4.340 -0.001 0.000 0.205 491 L C 2.453 179.327 176.870 0.007 0.000 1.086 491 L CA 1.742 56.642 54.840 0.101 0.000 0.778 491 L CB -1.012 41.017 42.059 -0.049 0.000 0.928 491 L HN 0.538 nan 8.230 nan 0.000 0.446 492 H N -0.951 118.084 119.070 -0.059 0.000 2.389 492 H HA -0.150 4.405 4.556 -0.001 0.000 0.299 492 H C 1.329 176.546 175.328 -0.186 0.000 1.081 492 H CA 1.559 57.532 56.048 -0.125 0.000 1.345 492 H CB 0.323 30.050 29.762 -0.059 0.000 1.393 492 H HN 0.338 nan 8.280 nan 0.000 0.520 493 D N 0.884 121.164 120.400 -0.201 0.000 2.149 493 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 493 D C 2.337 178.422 176.300 -0.359 0.000 0.990 493 D CA 0.564 54.395 54.000 -0.280 0.000 0.839 493 D CB -0.330 40.406 40.800 -0.106 0.000 0.948 493 D HN 0.322 nan 8.370 nan 0.000 0.460 494 L N 0.073 121.102 121.223 -0.324 0.000 2.093 494 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 494 L C 2.247 178.794 176.870 -0.537 0.000 1.085 494 L CA 1.261 55.847 54.840 -0.424 0.000 0.755 494 L CB -0.262 41.535 42.059 -0.436 0.000 0.904 494 L HN -0.025 nan 8.230 nan 0.000 0.435 495 M N -2.050 117.151 119.600 -0.665 0.000 2.067 495 M HA -0.278 4.201 4.480 -0.001 0.000 0.260 495 M C 2.383 177.748 176.300 -1.558 0.000 1.069 495 M CA 1.990 56.581 55.300 -1.181 0.000 1.117 495 M CB -0.672 31.220 32.600 -1.181 0.000 1.334 495 M HN 0.342 nan 8.290 nan 0.000 0.407 496 C N 0.143 118.809 119.300 -1.056 0.000 2.411 496 C HA -0.161 4.298 4.460 -0.001 0.000 0.279 496 C C 2.636 177.355 174.990 -0.452 0.000 1.288 496 C CA 0.866 59.518 59.018 -0.610 0.000 1.764 496 C CB -1.238 26.227 27.740 -0.458 0.000 1.974 496 C HN 0.567 nan 8.230 nan 0.000 0.498 497 Q N -0.888 118.630 119.800 -0.470 0.000 2.119 497 Q HA -0.157 4.182 4.340 -0.001 0.000 0.201 497 Q C 2.291 178.082 176.000 -0.347 0.000 0.972 497 Q CA 1.594 57.189 55.803 -0.347 0.000 0.847 497 Q CB -0.210 28.324 28.738 -0.339 0.000 0.903 497 Q HN 0.706 nan 8.270 nan 0.000 0.433 498 C N -0.544 118.451 119.300 -0.509 0.000 2.432 498 C HA -0.097 4.362 4.460 -0.001 0.000 0.282 498 C C 1.063 175.830 174.990 -0.371 0.000 1.388 498 C CA 0.072 58.831 59.018 -0.432 0.000 1.777 498 C CB -0.732 26.699 27.740 -0.514 0.000 1.882 498 C HN 0.618 nan 8.230 nan 0.000 0.520 499 W N 1.387 122.387 121.300 -0.500 0.000 3.151 499 W HA 0.328 4.987 4.660 -0.002 0.000 0.424 499 W C 0.599 176.951 176.519 -0.279 0.000 1.012 499 W CA -0.950 55.879 57.345 -0.860 0.000 2.018 499 W CB -1.004 27.778 29.460 -1.130 0.000 1.087 499 W HN 0.285 nan 8.180 nan 0.000 0.740 500 R N 1.640 122.181 120.500 0.068 0.000 2.537 500 R HA -0.001 4.338 4.340 -0.001 0.000 0.280 500 R C 1.769 178.223 176.300 0.257 0.000 1.058 500 R CA 0.107 56.272 56.100 0.109 0.000 1.057 500 R CB 0.894 31.204 30.300 0.017 0.000 0.973 500 R HN 0.188 nan 8.270 nan 0.000 0.438 501 K N 1.494 122.029 120.400 0.224 0.000 2.152 501 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 501 K C -0.095 176.593 176.600 0.146 0.000 1.048 501 K CA 1.247 57.669 56.287 0.224 0.000 0.933 501 K CB 0.244 32.835 32.500 0.152 0.000 0.721 501 K HN 0.360 nan 8.250 nan 0.000 0.447 502 E N 1.735 121.993 120.200 0.098 0.000 2.105 502 E HA 0.104 4.453 4.350 -0.001 0.000 0.285 502 E C -2.005 174.632 176.600 0.062 0.000 1.055 502 E CA -2.721 53.713 56.400 0.058 0.000 0.843 502 E CB 1.401 31.117 29.700 0.026 0.000 1.067 502 E HN 0.058 nan 8.360 nan 0.000 0.398 503 P HA -0.196 nan 4.420 nan 0.000 0.217 503 P C 0.889 178.202 177.300 0.021 0.000 1.151 503 P CA 1.238 64.372 63.100 0.056 0.000 0.849 503 P CB 0.460 32.179 31.700 0.031 0.000 0.787 504 E N -0.681 119.520 120.200 0.002 0.000 2.427 504 E HA -0.105 4.244 4.350 -0.001 0.000 0.196 504 E C 1.551 178.125 176.600 -0.044 0.000 1.028 504 E CA 0.683 57.070 56.400 -0.022 0.000 0.864 504 E CB -0.304 29.383 29.700 -0.021 0.000 0.813 504 E HN 0.504 nan 8.360 nan 0.000 0.514 505 E N 0.304 120.482 120.200 -0.037 0.000 2.435 505 E HA 0.008 4.357 4.350 -0.001 0.000 0.195 505 E C 0.344 176.884 176.600 -0.101 0.000 1.029 505 E CA -0.037 56.325 56.400 -0.064 0.000 0.865 505 E CB 0.220 29.894 29.700 -0.043 0.000 0.833 505 E HN -0.035 nan 8.360 nan 0.000 0.510 506 R N 2.211 122.663 120.500 -0.081 0.000 2.491 506 R HA 0.097 4.436 4.340 -0.001 0.000 0.283 506 R C -2.202 173.981 176.300 -0.194 0.000 1.072 506 R CA -1.447 54.580 56.100 -0.122 0.000 1.048 506 R CB 0.253 30.524 30.300 -0.049 0.000 0.983 506 R HN -0.006 nan 8.270 nan 0.000 0.450 507 P HA -0.018 nan 4.420 nan 0.000 0.271 507 P C -0.545 176.595 177.300 -0.267 0.000 1.233 507 P CA -0.245 62.674 63.100 -0.301 0.000 0.789 507 P CB 0.560 32.066 31.700 -0.322 0.000 0.951 508 T N -2.014 112.433 114.554 -0.177 0.000 2.874 508 T HA 0.254 4.603 4.350 -0.001 0.000 0.281 508 T C 1.006 175.581 174.700 -0.208 0.000 0.994 508 T CA -0.313 61.680 62.100 -0.178 0.000 1.015 508 T CB 0.042 68.889 68.868 -0.035 0.000 1.028 508 T HN 0.092 nan 8.240 nan 0.000 0.523 509 F N 0.021 119.941 119.950 -0.050 0.000 2.407 509 F HA 0.110 4.636 4.527 -0.001 0.000 0.299 509 F C 2.535 178.288 175.800 -0.078 0.000 1.097 509 F CA 0.843 58.763 58.000 -0.134 0.000 1.422 509 F CB -0.500 38.405 39.000 -0.158 0.000 1.067 509 F HN 0.819 nan 8.300 nan 0.000 0.539 510 E N -0.674 119.603 120.200 0.128 0.000 2.072 510 E HA -0.274 4.075 4.350 -0.001 0.000 0.191 510 E C 2.185 178.835 176.600 0.083 0.000 0.985 510 E CA 1.105 57.562 56.400 0.096 0.000 0.801 510 E CB -0.364 29.388 29.700 0.087 0.000 0.750 510 E HN 0.514 nan 8.360 nan 0.000 0.452 511 Y N 1.097 121.387 120.300 -0.016 0.000 2.163 511 Y HA -0.163 4.386 4.550 -0.001 0.000 0.288 511 Y C 1.976 177.883 175.900 0.011 0.000 1.136 511 Y CA 1.549 59.640 58.100 -0.015 0.000 1.147 511 Y CB -0.158 38.258 38.460 -0.073 0.000 0.987 511 Y HN 0.004 nan 8.280 nan 0.000 0.509 512 L N 0.285 121.499 121.223 -0.016 0.000 2.046 512 L HA -0.269 4.071 4.340 -0.001 0.000 0.208 512 L C 2.742 179.606 176.870 -0.010 0.000 1.077 512 L CA 1.935 56.740 54.840 -0.059 0.000 0.747 512 L CB -0.757 41.232 42.059 -0.117 0.000 0.896 512 L HN 0.334 nan 8.230 nan 0.000 0.432 513 Q N 0.051 119.849 119.800 -0.003 0.000 2.030 513 Q HA -0.265 4.074 4.340 -0.001 0.000 0.204 513 Q C 2.299 178.307 176.000 0.014 0.000 0.986 513 Q CA 2.060 57.878 55.803 0.025 0.000 0.843 513 Q CB -0.125 28.634 28.738 0.035 0.000 0.904 513 Q HN 0.520 nan 8.270 nan 0.000 0.420 514 A N 0.342 123.145 122.820 -0.029 0.000 1.877 514 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 514 A C 1.889 179.435 177.584 -0.064 0.000 1.186 514 A CA 1.446 53.454 52.037 -0.049 0.000 0.620 514 A CB -1.106 17.853 19.000 -0.068 0.000 0.822 514 A HN 0.641 nan 8.150 nan 0.000 0.443 515 F N 0.480 120.235 119.950 -0.325 0.000 2.126 515 F HA -0.170 4.356 4.527 -0.001 0.000 0.299 515 F C 1.871 177.611 175.800 -0.100 0.000 1.096 515 F CA 1.922 59.746 58.000 -0.294 0.000 1.255 515 F CB -0.203 38.504 39.000 -0.488 0.000 0.997 515 F HN 0.148 nan 8.300 nan 0.000 0.479 516 L N -0.034 121.257 121.223 0.113 0.000 2.072 516 L HA -0.152 4.187 4.340 -0.001 0.000 0.205 516 L C 2.371 179.233 176.870 -0.013 0.000 1.079 516 L CA 1.477 56.335 54.840 0.030 0.000 0.752 516 L CB -0.743 41.389 42.059 0.122 0.000 0.906 516 L HN 0.121 nan 8.230 nan 0.000 0.436 517 E N 0.013 120.218 120.200 0.008 0.000 2.110 517 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 517 E C 1.192 177.792 176.600 -0.001 0.000 0.988 517 E CA 1.285 57.698 56.400 0.022 0.000 0.804 517 E CB 0.027 29.740 29.700 0.022 0.000 0.745 517 E HN 0.451 nan 8.360 nan 0.000 0.458 518 D N -0.867 119.490 120.400 -0.072 0.000 2.350 518 D HA -0.048 4.591 4.640 -0.001 0.000 0.213 518 D C 1.141 177.319 176.300 -0.204 0.000 1.031 518 D CA 0.019 53.954 54.000 -0.108 0.000 0.861 518 D CB -0.134 40.590 40.800 -0.127 0.000 0.926 518 D HN 0.130 nan 8.370 nan 0.000 0.520 519 Y N 0.984 121.000 120.300 -0.473 0.000 2.073 519 Y HA -0.362 4.187 4.550 -0.001 0.000 0.270 519 Y C 1.466 176.961 175.900 -0.674 0.000 1.226 519 Y CA 1.778 59.429 58.100 -0.748 0.000 1.117 519 Y CB -0.544 37.381 38.460 -0.893 0.000 0.939 519 Y HN -0.053 nan 8.280 nan 0.000 0.504 520 F N -1.297 118.557 119.950 -0.160 0.000 2.802 520 F HA -0.031 4.495 4.527 -0.002 0.000 0.300 520 F C 2.000 177.711 175.800 -0.149 0.000 1.168 520 F CA 1.287 59.180 58.000 -0.179 0.000 1.433 520 F CB -0.308 38.662 39.000 -0.050 0.000 1.115 520 F HN -0.006 nan 8.300 nan 0.000 0.582 521 T N -2.536 111.980 114.554 -0.064 0.000 3.114 521 T HA -0.008 4.342 4.350 -0.001 0.000 0.240 521 T C 2.059 176.687 174.700 -0.121 0.000 0.983 521 T CA 0.787 62.856 62.100 -0.052 0.000 1.151 521 T CB -0.118 68.734 68.868 -0.026 0.000 0.974 521 T HN -0.013 nan 8.240 nan 0.000 0.442 522 S N 1.480 117.072 115.700 -0.180 0.000 2.395 522 S HA -0.020 4.449 4.470 -0.001 0.000 0.225 522 S C 2.058 176.506 174.600 -0.254 0.000 1.027 522 S CA 1.210 59.298 58.200 -0.186 0.000 0.965 522 S CB -0.257 62.840 63.200 -0.172 0.000 0.812 522 S HN 0.496 nan 8.310 nan 0.000 0.482 523 T N 0.642 114.922 114.554 -0.455 0.000 3.071 523 T HA 0.177 4.526 4.350 -0.001 0.000 0.239 523 T C 0.408 174.805 174.700 -0.505 0.000 0.997 523 T CA 0.372 62.163 62.100 -0.515 0.000 1.134 523 T CB 0.128 68.518 68.868 -0.796 0.000 0.928 523 T HN 0.069 nan 8.240 nan 0.000 0.453 524 E N 1.673 121.460 120.200 -0.689 0.000 3.167 524 E HA 0.253 4.602 4.350 -0.001 0.000 0.212 524 E C -2.159 174.383 176.600 -0.096 0.000 1.143 524 E CA -1.952 54.222 56.400 -0.377 0.000 1.002 524 E CB 1.343 30.750 29.700 -0.489 0.000 1.315 524 E HN 0.273 nan 8.360 nan 0.000 0.422 525 P HA -0.093 nan 4.420 nan 0.000 0.220 525 P C 1.051 178.395 177.300 0.074 0.000 1.152 525 P CA 0.884 63.994 63.100 0.017 0.000 0.812 525 P CB 0.466 32.157 31.700 -0.016 0.000 0.792 526 Q N -1.596 118.244 119.800 0.066 0.000 2.482 526 Q HA -0.063 4.276 4.340 -0.001 0.000 0.209 526 Q C 0.239 176.304 176.000 0.108 0.000 0.961 526 Q CA 0.019 55.862 55.803 0.066 0.000 0.945 526 Q CB -0.872 27.889 28.738 0.040 0.000 1.012 526 Q HN 0.358 nan 8.270 nan 0.000 0.515 527 Y N 2.648 122.986 120.300 0.063 0.000 2.804 527 Y HA 0.039 4.588 4.550 -0.001 0.000 0.338 527 Y C 0.503 176.436 175.900 0.055 0.000 1.252 527 Y CA 0.979 59.143 58.100 0.106 0.000 1.576 527 Y CB -0.294 38.325 38.460 0.265 0.000 1.223 527 Y HN 0.194 nan 8.280 nan 0.000 0.536 528 Q N 0.000 119.512 119.800 -0.480 0.000 2.315 528 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 528 Q CA 0.000 55.581 55.803 -0.370 0.000 1.022 528 Q CB 0.000 28.639 28.738 -0.165 0.000 1.108 528 Q HN 0.000 nan 8.270 nan 0.000 0.481