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 1rrk_1_A DATA FIRST_RESID 243 DATA SEQUENCE SMNIYLVLDG SDSIGASNFT GAKKVLVNLI EKVASYGVKP RYGLVTYATY DATA SEQUENCE PKIWVKVSEA DSSNADWVTK QLNEINYEDH KLKSGTNTKK ALQAVYSMMS DATA SEQUENCE WPXXXXXXGW NRTRHVIILM TDGLHNMGGD PITVIDEIRD LLYIGKDRXN DATA SEQUENCE PREDYLDVYV FGVGPLVNQV NINALASKKD NEQHVcKVKD MEcLEDVFYQ DATA SEQUENCE MIDESQSLSL cGMVWEHRKG TDYHKQPWQA KISVIRXXKG HEScMGAVVS DATA SEQUENCE EYFVLTAAHc FTVDDKEHSI KVSVGGEKRD LEIEVVLFHP NYNINGKKEA DATA SEQUENCE GIPEFYDYDV ALIKLKNKLK YGQTIRPIcL PcTEGTTRAL RLPPTTTcQQ DATA SEQUENCE QKEELLPAQD IKALFVSEEE KKLTRKEVYI KNGDKKGScE RDAQYAPGYD DATA SEQUENCE KVKDISEVVT PRFLcTGGVS PYADPNTcRG DSGGPLIVHK RSRFIQVGVI DATA SEQUENCE SWGVVDVcXX XXXXXXVPAH ARDFHINLFQ VLPWLKEKLQ DEDLGFL 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 243 S HA 0.000 nan 4.470 nan 0.000 0.327 243 S C 0.000 174.536 174.600 -0.106 0.000 1.055 243 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 243 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 244 M N 4.360 123.870 119.600 -0.150 0.000 2.326 244 M HA 0.608 5.087 4.480 -0.002 0.000 0.292 244 M C -1.999 174.128 176.300 -0.288 0.000 1.081 244 M CA -0.416 54.758 55.300 -0.210 0.000 0.919 244 M CB 1.651 34.142 32.600 -0.181 0.000 1.634 244 M HN 0.631 nan 8.290 nan 0.000 0.451 245 N N 5.239 123.728 118.700 -0.353 0.000 2.342 245 N HA 0.614 5.353 4.740 -0.002 0.000 0.293 245 N C -1.481 173.716 175.510 -0.522 0.000 1.026 245 N CA -0.226 52.542 53.050 -0.471 0.000 0.857 245 N CB 2.024 40.251 38.487 -0.434 0.000 1.256 245 N HN 0.663 nan 8.380 nan 0.000 0.484 246 I N 2.688 122.870 120.570 -0.647 0.000 2.382 246 I HA 0.283 4.451 4.170 -0.002 0.000 0.286 246 I C -0.950 174.957 176.117 -0.350 0.000 1.002 246 I CA -0.793 60.267 61.300 -0.399 0.000 1.135 246 I CB 0.851 38.648 38.000 -0.338 0.000 1.288 246 I HN 0.345 nan 8.210 nan 0.000 0.448 247 Y N 6.436 126.799 120.300 0.104 0.000 2.385 247 Y HA 0.459 5.008 4.550 -0.002 0.000 0.341 247 Y C -0.079 175.895 175.900 0.123 0.000 0.965 247 Y CA -0.761 57.419 58.100 0.133 0.000 1.180 247 Y CB 0.778 39.306 38.460 0.113 0.000 1.139 247 Y HN 0.319 nan 8.280 nan 0.000 0.502 248 L N 5.120 126.494 121.223 0.251 0.000 2.261 248 L HA 0.500 4.839 4.340 -0.002 0.000 0.289 248 L C -0.671 176.306 176.870 0.178 0.000 1.059 248 L CA -0.814 54.126 54.840 0.167 0.000 0.816 248 L CB 0.494 42.624 42.059 0.117 0.000 1.191 248 L HN 0.342 nan 8.230 nan 0.000 0.431 249 V N 5.055 125.064 119.914 0.157 0.000 2.350 249 V HA 0.360 4.479 4.120 -0.002 0.000 0.285 249 V C -0.328 175.900 176.094 0.223 0.000 1.014 249 V CA -0.488 61.937 62.300 0.208 0.000 0.831 249 V CB 2.017 33.939 31.823 0.166 0.000 1.000 249 V HN 0.439 nan 8.190 nan 0.000 0.433 250 L N 4.195 125.560 121.223 0.237 0.000 2.305 250 L HA 0.628 4.966 4.340 -0.002 0.000 0.284 250 L C -0.212 176.719 176.870 0.103 0.000 1.013 250 L CA -0.094 54.827 54.840 0.136 0.000 0.819 250 L CB 1.533 43.569 42.059 -0.037 0.000 1.227 250 L HN 0.649 nan 8.230 nan 0.000 0.417 251 D N 3.307 123.665 120.400 -0.069 0.000 2.371 251 D HA 0.273 4.911 4.640 -0.002 0.000 0.256 251 D C 0.662 176.910 176.300 -0.087 0.000 1.193 251 D CA 0.343 54.029 54.000 -0.522 0.000 0.881 251 D CB 1.501 42.102 40.800 -0.331 0.000 1.143 251 D HN 0.762 nan 8.370 nan 0.000 0.473 252 G N 2.362 111.036 108.800 -0.209 0.000 3.899 252 G HA2 0.129 4.088 3.960 -0.002 0.000 0.293 252 G HA3 0.129 4.088 3.960 -0.002 0.000 0.293 252 G C 0.551 175.390 174.900 -0.102 0.000 1.054 252 G CA -0.028 45.070 45.100 -0.004 0.000 0.846 252 G HN 0.500 nan 8.290 nan 0.000 0.525 253 S N -0.663 114.972 115.700 -0.109 0.000 2.617 253 S HA 0.159 4.628 4.470 -0.002 0.000 0.259 253 S C 0.870 175.506 174.600 0.059 0.000 1.301 253 S CA -0.147 58.019 58.200 -0.058 0.000 0.984 253 S CB 1.391 64.548 63.200 -0.071 0.000 0.954 253 S HN -0.026 nan 8.310 nan 0.000 0.572 254 D N 1.075 121.499 120.400 0.041 0.000 2.149 254 D HA -0.101 4.538 4.640 -0.002 0.000 0.198 254 D C 2.185 178.537 176.300 0.087 0.000 0.990 254 D CA 1.882 55.930 54.000 0.081 0.000 0.839 254 D CB -0.578 40.245 40.800 0.038 0.000 0.948 254 D HN 0.716 nan 8.370 nan 0.000 0.460 255 S N -0.407 115.326 115.700 0.055 0.000 2.515 255 S HA -0.043 4.426 4.470 -0.002 0.000 0.231 255 S C 1.889 176.515 174.600 0.043 0.000 0.987 255 S CA 0.159 58.384 58.200 0.040 0.000 0.936 255 S CB -0.020 63.196 63.200 0.026 0.000 0.766 255 S HN 0.117 nan 8.310 nan 0.000 0.528 256 I N 1.916 122.526 120.570 0.067 0.000 2.339 256 I HA 0.226 4.395 4.170 -0.002 0.000 0.245 256 I C 1.622 177.729 176.117 -0.017 0.000 1.096 256 I CA 1.353 62.685 61.300 0.053 0.000 1.408 256 I CB -2.221 35.852 38.000 0.122 0.000 1.092 256 I HN 0.561 nan 8.210 nan 0.000 0.423 257 G N 0.210 108.979 108.800 -0.052 0.000 2.705 257 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.686 257 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.686 257 G C 0.778 175.268 174.900 -0.684 0.000 1.285 257 G CA -0.012 44.949 45.100 -0.232 0.000 0.800 257 G HN 0.483 nan 8.290 nan 0.000 0.611 258 A N 1.238 123.585 122.820 -0.788 0.000 1.865 258 A HA 0.062 4.381 4.320 -0.002 0.000 0.217 258 A C 2.956 180.351 177.584 -0.315 0.000 1.191 258 A CA 3.505 55.078 52.037 -0.774 0.000 0.623 258 A CB -1.046 17.778 19.000 -0.292 0.000 0.826 258 A HN 2.486 nan 8.150 nan 0.000 0.444 259 S N 0.299 115.889 115.700 -0.183 0.000 2.353 259 S HA -0.243 4.225 4.470 -0.002 0.000 0.222 259 S C 1.672 176.224 174.600 -0.080 0.000 1.035 259 S CA 1.628 59.770 58.200 -0.097 0.000 1.025 259 S CB -1.090 62.067 63.200 -0.071 0.000 0.902 259 S HN 0.713 nan 8.310 nan 0.000 0.440 260 N N 0.146 118.795 118.700 -0.086 0.000 2.309 260 N HA 0.017 4.756 4.740 -0.002 0.000 0.182 260 N C 1.467 176.955 175.510 -0.038 0.000 1.018 260 N CA 1.095 54.112 53.050 -0.056 0.000 0.876 260 N CB -0.242 38.221 38.487 -0.040 0.000 0.972 260 N HN 0.490 nan 8.380 nan 0.000 0.434 261 F N 1.832 121.652 119.950 -0.217 0.000 2.113 261 F HA -0.126 4.400 4.527 -0.002 0.000 0.297 261 F C 2.366 178.097 175.800 -0.115 0.000 1.103 261 F CA 1.170 59.070 58.000 -0.168 0.000 1.248 261 F CB -0.381 38.456 39.000 -0.271 0.000 0.999 261 F HN -0.118 nan 8.300 nan 0.000 0.475 262 T N -0.175 114.395 114.554 0.027 0.000 2.746 262 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 262 T C 2.129 176.760 174.700 -0.114 0.000 1.039 262 T CA 1.339 63.415 62.100 -0.040 0.000 1.142 262 T CB -1.115 67.754 68.868 0.002 0.000 0.866 262 T HN 0.469 nan 8.240 nan 0.000 0.444 263 G N 1.099 109.842 108.800 -0.095 0.000 2.422 263 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.218 263 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.218 263 G C 1.813 176.642 174.900 -0.117 0.000 1.146 263 G CA 0.919 45.963 45.100 -0.094 0.000 0.769 263 G HN 0.577 nan 8.290 nan 0.000 0.547 264 A N 0.804 123.534 122.820 -0.151 0.000 1.902 264 A HA 0.016 4.335 4.320 -0.002 0.000 0.217 264 A C 2.304 179.770 177.584 -0.197 0.000 1.181 264 A CA 1.860 53.804 52.037 -0.155 0.000 0.623 264 A CB -0.321 18.567 19.000 -0.187 0.000 0.818 264 A HN 0.369 nan 8.150 nan 0.000 0.443 265 K N -0.369 119.850 120.400 -0.301 0.000 2.097 265 K HA -0.125 4.193 4.320 -0.002 0.000 0.206 265 K C 2.013 178.508 176.600 -0.175 0.000 1.049 265 K CA 1.158 57.278 56.287 -0.278 0.000 0.933 265 K CB -0.133 32.178 32.500 -0.315 0.000 0.717 265 K HN 0.203 nan 8.250 nan 0.000 0.442 266 K N 0.982 121.295 120.400 -0.145 0.000 2.032 266 K HA -0.128 4.191 4.320 -0.002 0.000 0.209 266 K C 2.133 178.673 176.600 -0.100 0.000 1.048 266 K CA 1.079 57.299 56.287 -0.113 0.000 0.927 266 K CB -0.459 31.982 32.500 -0.098 0.000 0.712 266 K HN -0.020 nan 8.250 nan 0.000 0.441 267 V N 1.973 121.834 119.914 -0.088 0.000 2.332 267 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 267 V C 2.441 178.513 176.094 -0.037 0.000 1.055 267 V CA 1.502 63.764 62.300 -0.063 0.000 1.038 267 V CB -0.404 31.398 31.823 -0.035 0.000 0.651 267 V HN 0.234 nan 8.190 nan 0.000 0.450 268 L N -0.711 120.484 121.223 -0.047 0.000 2.056 268 L HA -0.123 4.216 4.340 -0.002 0.000 0.207 268 L C 2.506 179.320 176.870 -0.093 0.000 1.078 268 L CA 1.036 55.845 54.840 -0.051 0.000 0.749 268 L CB -0.753 41.255 42.059 -0.085 0.000 0.901 268 L HN 0.194 nan 8.230 nan 0.000 0.433 269 V N 0.568 120.412 119.914 -0.117 0.000 2.287 269 V HA -0.322 3.796 4.120 -0.002 0.000 0.248 269 V C 2.066 178.098 176.094 -0.103 0.000 1.053 269 V CA 2.323 64.547 62.300 -0.126 0.000 1.027 269 V CB -0.805 30.945 31.823 -0.123 0.000 0.646 269 V HN 0.528 nan 8.190 nan 0.000 0.447 270 N N -0.190 118.454 118.700 -0.093 0.000 2.166 270 N HA -0.181 4.558 4.740 -0.002 0.000 0.186 270 N C 1.752 177.210 175.510 -0.087 0.000 1.019 270 N CA 1.146 54.139 53.050 -0.095 0.000 0.856 270 N CB -0.171 38.254 38.487 -0.104 0.000 0.993 270 N HN 0.348 nan 8.380 nan 0.000 0.426 271 L N 1.439 122.630 121.223 -0.052 0.000 2.027 271 L HA -0.040 4.299 4.340 -0.002 0.000 0.206 271 L C 1.813 178.709 176.870 0.043 0.000 1.074 271 L CA 1.369 56.214 54.840 0.008 0.000 0.745 271 L CB -0.410 41.687 42.059 0.064 0.000 0.898 271 L HN 0.157 nan 8.230 nan 0.000 0.433 272 I N -0.283 120.281 120.570 -0.010 0.000 2.208 272 I HA -0.287 3.881 4.170 -0.002 0.000 0.245 272 I C 2.498 178.625 176.117 0.018 0.000 1.097 272 I CA 1.554 62.840 61.300 -0.023 0.000 1.363 272 I CB -0.336 37.526 38.000 -0.231 0.000 1.051 272 I HN 0.396 nan 8.210 nan 0.000 0.413 273 E N 1.592 121.775 120.200 -0.027 0.000 2.072 273 E HA -0.261 4.088 4.350 -0.002 0.000 0.191 273 E C 2.108 178.711 176.600 0.006 0.000 0.985 273 E CA 1.630 58.016 56.400 -0.024 0.000 0.801 273 E CB -0.144 29.518 29.700 -0.064 0.000 0.750 273 E HN 0.255 nan 8.360 nan 0.000 0.452 274 K N -0.372 120.008 120.400 -0.033 0.000 2.057 274 K HA -0.072 4.246 4.320 -0.002 0.000 0.206 274 K C 2.023 178.725 176.600 0.171 0.000 1.050 274 K CA 1.241 57.482 56.287 -0.076 0.000 0.935 274 K CB -0.042 32.163 32.500 -0.490 0.000 0.715 274 K HN 0.074 nan 8.250 nan 0.000 0.439 275 V N 1.252 121.320 119.914 0.257 0.000 2.295 275 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 275 V C 2.382 178.628 176.094 0.253 0.000 1.049 275 V CA 2.055 64.530 62.300 0.292 0.000 1.024 275 V CB -0.660 31.301 31.823 0.231 0.000 0.648 275 V HN 0.475 nan 8.190 nan 0.000 0.447 276 A N 0.641 123.577 122.820 0.193 0.000 1.902 276 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 276 A C 2.539 180.218 177.584 0.158 0.000 1.181 276 A CA 2.257 54.386 52.037 0.154 0.000 0.623 276 A CB -0.843 18.218 19.000 0.101 0.000 0.818 276 A HN 0.707 nan 8.150 nan 0.000 0.443 277 S N -1.829 113.975 115.700 0.172 0.000 2.440 277 S HA -0.169 4.300 4.470 -0.002 0.000 0.238 277 S C 1.526 176.242 174.600 0.193 0.000 1.010 277 S CA 1.317 59.607 58.200 0.150 0.000 0.972 277 S CB -0.677 62.603 63.200 0.133 0.000 0.774 277 S HN 0.531 nan 8.310 nan 0.000 0.501 278 Y N 1.968 122.344 120.300 0.126 0.000 2.490 278 Y HA 0.367 4.915 4.550 -0.002 0.000 0.281 278 Y C 1.949 177.907 175.900 0.098 0.000 1.174 278 Y CA -0.464 57.722 58.100 0.142 0.000 1.295 278 Y CB -0.316 38.259 38.460 0.191 0.000 1.062 278 Y HN 0.446 nan 8.280 nan 0.000 0.522 279 G N -0.007 108.901 108.800 0.180 0.000 2.148 279 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.254 279 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.254 279 G C -0.127 174.842 174.900 0.114 0.000 0.981 279 G CA 0.298 45.466 45.100 0.114 0.000 0.670 279 G HN 0.120 nan 8.290 nan 0.000 0.528 280 V N 0.283 120.283 119.914 0.144 0.000 2.509 280 V HA 0.500 4.619 4.120 -0.002 0.000 0.284 280 V C 0.606 176.744 176.094 0.073 0.000 1.047 280 V CA -0.152 62.203 62.300 0.092 0.000 0.952 280 V CB 1.694 33.565 31.823 0.079 0.000 0.988 280 V HN 0.251 nan 8.190 nan 0.000 0.469 281 K N 5.597 126.017 120.400 0.033 0.000 2.606 281 K HA 0.364 4.683 4.320 -0.002 0.000 0.196 281 K C -2.486 174.089 176.600 -0.042 0.000 1.048 281 K CA -1.223 55.081 56.287 0.029 0.000 1.017 281 K CB 1.277 33.797 32.500 0.034 0.000 1.413 281 K HN 0.538 nan 8.250 nan 0.000 0.568 282 P HA 0.241 nan 4.420 nan 0.000 0.278 282 P C -0.726 176.382 177.300 -0.319 0.000 1.266 282 P CA -0.671 62.257 63.100 -0.286 0.000 0.807 282 P CB 1.062 32.481 31.700 -0.469 0.000 1.094 283 R N 0.558 120.868 120.500 -0.317 0.000 2.297 283 R HA 0.402 4.740 4.340 -0.002 0.000 0.308 283 R C -0.514 175.586 176.300 -0.334 0.000 1.029 283 R CA -0.337 55.646 56.100 -0.195 0.000 0.929 283 R CB 0.417 30.644 30.300 -0.121 0.000 1.046 283 R HN 0.485 nan 8.270 nan 0.000 0.461 284 Y N -0.134 120.143 120.300 -0.037 0.000 2.387 284 Y HA 0.493 5.042 4.550 -0.002 0.000 0.330 284 Y C 1.002 176.901 175.900 -0.002 0.000 1.133 284 Y CA -0.397 57.674 58.100 -0.048 0.000 1.152 284 Y CB 2.139 40.615 38.460 0.026 0.000 1.215 284 Y HN 0.657 nan 8.280 nan 0.000 0.466 285 G N 2.139 111.037 108.800 0.164 0.000 2.513 285 G HA2 0.578 4.537 3.960 -0.002 0.000 0.317 285 G HA3 0.578 4.537 3.960 -0.002 0.000 0.317 285 G C -2.313 172.752 174.900 0.275 0.000 1.277 285 G CA -0.568 44.672 45.100 0.234 0.000 0.955 285 G HN 0.444 nan 8.290 nan 0.000 0.484 286 L N 2.753 124.148 121.223 0.287 0.000 2.441 286 L HA 0.752 5.091 4.340 -0.002 0.000 0.270 286 L C -1.105 175.992 176.870 0.378 0.000 0.973 286 L CA -0.752 54.248 54.840 0.266 0.000 0.842 286 L CB 2.029 44.198 42.059 0.185 0.000 1.239 286 L HN 0.352 nan 8.230 nan 0.000 0.406 287 V N 2.910 123.040 119.914 0.360 0.000 2.709 287 V HA 0.751 4.870 4.120 -0.002 0.000 0.308 287 V C -0.076 176.292 176.094 0.457 0.000 1.062 287 V CA -0.333 62.232 62.300 0.441 0.000 0.901 287 V CB 2.284 34.298 31.823 0.319 0.000 1.003 287 V HN 0.844 nan 8.190 nan 0.000 0.425 288 T N 1.237 116.154 114.554 0.604 0.000 2.940 288 T HA 0.905 5.254 4.350 -0.002 0.000 0.288 288 T C -0.904 173.996 174.700 0.333 0.000 1.033 288 T CA -0.688 61.697 62.100 0.476 0.000 1.033 288 T CB 2.062 71.318 68.868 0.646 0.000 1.079 288 T HN 1.104 nan 8.240 nan 0.000 0.496 289 Y N -1.130 119.018 120.300 -0.254 0.000 2.624 289 Y HA 0.845 5.394 4.550 -0.002 0.000 0.334 289 Y C -0.474 175.191 175.900 -0.392 0.000 1.155 289 Y CA -0.916 56.983 58.100 -0.333 0.000 1.046 289 Y CB 0.851 39.323 38.460 0.019 0.000 1.316 289 Y HN 1.021 nan 8.280 nan 0.000 0.457 290 A N 0.950 123.772 122.820 0.003 0.000 2.493 290 A HA 0.346 4.665 4.320 -0.002 0.000 0.165 290 A C 0.971 178.652 177.584 0.161 0.000 1.265 290 A CA 0.324 52.371 52.037 0.018 0.000 2.312 290 A CB -0.417 18.611 19.000 0.045 0.000 2.748 290 A HN 0.784 nan 8.150 nan 0.000 1.115 291 T N -0.122 114.490 114.554 0.098 0.000 2.788 291 T HA 0.090 4.439 4.350 -0.002 0.000 0.268 291 T C 0.059 174.567 174.700 -0.320 0.000 1.044 291 T CA 1.876 63.900 62.100 -0.127 0.000 1.139 291 T CB -0.416 68.357 68.868 -0.159 0.000 0.867 291 T HN 0.371 nan 8.240 nan 0.000 0.454 292 Y N -0.316 120.128 120.300 0.240 0.000 2.605 292 Y HA 0.461 5.010 4.550 -0.002 0.000 0.343 292 Y C -2.689 173.424 175.900 0.356 0.000 1.036 292 Y CA -2.990 55.237 58.100 0.210 0.000 1.065 292 Y CB 1.825 40.349 38.460 0.107 0.000 1.288 292 Y HN -0.161 nan 8.280 nan 0.000 0.481 293 P HA 0.330 nan 4.420 nan 0.000 0.282 293 P C -1.588 175.929 177.300 0.361 0.000 1.259 293 P CA -0.929 62.425 63.100 0.423 0.000 0.826 293 P CB 1.132 32.979 31.700 0.244 0.000 1.064 294 K N 2.276 122.921 120.400 0.409 0.000 2.545 294 K HA 0.405 4.724 4.320 -0.002 0.000 0.252 294 K C -0.976 175.679 176.600 0.092 0.000 0.948 294 K CA -0.565 55.792 56.287 0.117 0.000 0.827 294 K CB 0.757 33.264 32.500 0.010 0.000 1.128 294 K HN 0.280 nan 8.250 nan 0.000 0.429 295 I N 5.102 125.661 120.570 -0.017 0.000 2.352 295 I HA 0.110 4.279 4.170 -0.002 0.000 0.290 295 I C 0.153 176.249 176.117 -0.034 0.000 1.036 295 I CA -0.287 61.062 61.300 0.081 0.000 1.336 295 I CB 0.296 38.349 38.000 0.090 0.000 1.407 295 I HN 0.854 nan 8.210 nan 0.000 0.497 296 W N 4.947 126.325 121.300 0.130 0.000 2.735 296 W HA 0.235 4.893 4.660 -0.002 0.000 0.264 296 W C 0.214 176.800 176.519 0.112 0.000 1.233 296 W CA 0.232 57.634 57.345 0.094 0.000 1.408 296 W CB 0.199 29.696 29.460 0.062 0.000 1.038 296 W HN 0.145 nan 8.180 nan 0.000 0.603 297 V N 1.121 121.256 119.914 0.369 0.000 2.733 297 V HA 0.330 4.449 4.120 -0.002 0.000 0.306 297 V C -0.491 175.780 176.094 0.296 0.000 1.084 297 V CA -1.572 60.938 62.300 0.349 0.000 0.905 297 V CB 2.134 34.163 31.823 0.343 0.000 1.010 297 V HN -0.233 nan 8.190 nan 0.000 0.424 298 K N 1.872 122.431 120.400 0.265 0.000 2.221 298 K HA 0.468 4.786 4.320 -0.002 0.000 0.258 298 K C 0.961 177.672 176.600 0.186 0.000 0.944 298 K CA -0.640 55.775 56.287 0.214 0.000 0.823 298 K CB 2.420 35.020 32.500 0.167 0.000 1.113 298 K HN 0.571 nan 8.250 nan 0.000 0.431 299 V N -0.687 119.328 119.914 0.168 0.000 2.568 299 V HA -0.254 3.865 4.120 -0.002 0.000 0.253 299 V C 1.849 177.996 176.094 0.089 0.000 1.072 299 V CA 2.110 64.472 62.300 0.104 0.000 1.084 299 V CB -0.823 31.047 31.823 0.078 0.000 0.676 299 V HN 0.837 nan 8.190 nan 0.000 0.469 300 S N -0.271 115.491 115.700 0.103 0.000 2.474 300 S HA -0.049 4.420 4.470 -0.002 0.000 0.235 300 S C 0.810 175.439 174.600 0.048 0.000 0.997 300 S CA 0.381 58.627 58.200 0.076 0.000 0.949 300 S CB -0.753 62.495 63.200 0.081 0.000 0.766 300 S HN 0.807 nan 8.310 nan 0.000 0.517 301 E N 0.800 121.033 120.200 0.054 0.000 2.360 301 E HA 0.419 4.767 4.350 -0.002 0.000 0.269 301 E C 1.214 177.786 176.600 -0.047 0.000 1.022 301 E CA 0.091 56.493 56.400 0.004 0.000 0.887 301 E CB 0.876 30.591 29.700 0.026 0.000 0.990 301 E HN 0.386 nan 8.360 nan 0.000 0.426 302 A N 3.954 126.717 122.820 -0.096 0.000 1.908 302 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 302 A C 1.358 178.840 177.584 -0.171 0.000 1.181 302 A CA 1.567 53.537 52.037 -0.112 0.000 0.627 302 A CB -0.182 18.748 19.000 -0.116 0.000 0.818 302 A HN 0.574 nan 8.150 nan 0.000 0.445 303 D N -0.052 120.136 120.400 -0.353 0.000 2.371 303 D HA -0.056 4.583 4.640 -0.002 0.000 0.221 303 D C 2.115 178.292 176.300 -0.205 0.000 0.986 303 D CA 1.103 54.777 54.000 -0.543 0.000 0.899 303 D CB -0.218 39.681 40.800 -1.503 0.000 0.902 303 D HN 0.602 nan 8.370 nan 0.000 0.530 304 S N -0.185 115.502 115.700 -0.020 0.000 2.474 304 S HA -0.121 4.348 4.470 -0.002 0.000 0.235 304 S C 1.712 176.456 174.600 0.241 0.000 0.997 304 S CA 0.965 59.299 58.200 0.223 0.000 0.949 304 S CB -0.267 63.040 63.200 0.178 0.000 0.766 304 S HN 0.176 nan 8.310 nan 0.000 0.517 305 S N 0.274 116.051 115.700 0.129 0.000 2.572 305 S HA 0.238 4.707 4.470 -0.002 0.000 0.228 305 S C 0.073 174.762 174.600 0.150 0.000 0.963 305 S CA -0.681 57.596 58.200 0.128 0.000 0.939 305 S CB -0.891 62.333 63.200 0.039 0.000 0.804 305 S HN 0.635 nan 8.310 nan 0.000 0.480 306 N N 0.897 119.702 118.700 0.174 0.000 2.589 306 N HA 0.538 5.277 4.740 -0.002 0.000 0.232 306 N C 1.135 176.781 175.510 0.226 0.000 1.015 306 N CA 0.009 53.159 53.050 0.167 0.000 0.931 306 N CB 0.694 39.253 38.487 0.121 0.000 1.150 306 N HN 0.239 nan 8.380 nan 0.000 0.512 307 A N 3.159 126.081 122.820 0.169 0.000 1.948 307 A HA -0.220 4.098 4.320 -0.002 0.000 0.220 307 A C 1.672 179.286 177.584 0.051 0.000 1.177 307 A CA 1.589 53.683 52.037 0.095 0.000 0.636 307 A CB -0.280 18.773 19.000 0.088 0.000 0.815 307 A HN 0.714 nan 8.150 nan 0.000 0.449 308 D N -1.841 118.611 120.400 0.086 0.000 2.117 308 D HA -0.152 4.487 4.640 -0.002 0.000 0.198 308 D C 1.555 177.913 176.300 0.097 0.000 0.982 308 D CA 1.169 55.208 54.000 0.064 0.000 0.828 308 D CB -0.401 40.443 40.800 0.074 0.000 0.967 308 D HN 0.760 nan 8.370 nan 0.000 0.464 309 W N 1.194 122.487 121.300 -0.011 0.000 2.381 309 W HA -0.147 4.512 4.660 -0.002 0.000 0.301 309 W C 2.040 178.552 176.519 -0.012 0.000 1.205 309 W CA 0.980 58.325 57.345 0.000 0.000 1.285 309 W CB -0.230 29.243 29.460 0.021 0.000 1.133 309 W HN -0.247 nan 8.180 nan 0.000 0.521 310 V N 0.208 120.189 119.914 0.113 0.000 2.358 310 V HA -0.317 3.802 4.120 -0.002 0.000 0.246 310 V C 2.208 178.156 176.094 -0.243 0.000 1.047 310 V CA 2.433 64.670 62.300 -0.105 0.000 1.035 310 V CB -1.396 30.377 31.823 -0.082 0.000 0.658 310 V HN 0.169 nan 8.190 nan 0.000 0.452 311 T N -0.383 114.057 114.554 -0.190 0.000 2.788 311 T HA -0.250 4.099 4.350 -0.002 0.000 0.268 311 T C 1.933 176.512 174.700 -0.201 0.000 1.044 311 T CA 1.869 63.854 62.100 -0.191 0.000 1.139 311 T CB -0.186 68.601 68.868 -0.135 0.000 0.867 311 T HN 0.485 nan 8.240 nan 0.000 0.454 312 K N 0.572 120.845 120.400 -0.212 0.000 2.026 312 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 312 K C 2.445 178.871 176.600 -0.290 0.000 1.048 312 K CA 1.122 57.274 56.287 -0.224 0.000 0.929 312 K CB -0.014 32.351 32.500 -0.225 0.000 0.713 312 K HN 0.132 nan 8.250 nan 0.000 0.439 313 Q N 0.837 120.376 119.800 -0.434 0.000 2.030 313 Q HA -0.202 4.137 4.340 -0.002 0.000 0.204 313 Q C 2.193 178.000 176.000 -0.321 0.000 0.986 313 Q CA 1.262 56.828 55.803 -0.395 0.000 0.843 313 Q CB -0.716 27.720 28.738 -0.502 0.000 0.904 313 Q HN 0.315 nan 8.270 nan 0.000 0.420 314 L N 1.396 122.432 121.223 -0.311 0.000 2.042 314 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 314 L C 1.546 178.253 176.870 -0.271 0.000 1.076 314 L CA 1.880 56.533 54.840 -0.312 0.000 0.749 314 L CB -0.778 41.124 42.059 -0.261 0.000 0.893 314 L HN 0.246 nan 8.230 nan 0.000 0.432 315 N N -0.882 117.690 118.700 -0.214 0.000 2.223 315 N HA -0.174 4.564 4.740 -0.002 0.000 0.185 315 N C 1.401 176.829 175.510 -0.138 0.000 1.016 315 N CA 1.185 54.141 53.050 -0.156 0.000 0.863 315 N CB -0.050 38.361 38.487 -0.127 0.000 0.983 315 N HN 0.517 nan 8.380 nan 0.000 0.429 316 E N 0.397 120.500 120.200 -0.161 0.000 2.427 316 E HA 0.043 4.392 4.350 -0.002 0.000 0.196 316 E C 0.023 176.536 176.600 -0.145 0.000 1.028 316 E CA 0.106 56.441 56.400 -0.110 0.000 0.864 316 E CB 0.300 29.959 29.700 -0.069 0.000 0.813 316 E HN 0.376 nan 8.360 nan 0.000 0.514 317 I N 2.266 122.644 120.570 -0.320 0.000 2.533 317 I HA -0.019 4.149 4.170 -0.002 0.000 0.284 317 I C 0.117 176.189 176.117 -0.073 0.000 1.109 317 I CA 0.001 61.021 61.300 -0.467 0.000 1.412 317 I CB 0.297 37.848 38.000 -0.749 0.000 1.396 317 I HN -0.028 nan 8.210 nan 0.000 0.543 318 N N 4.279 122.998 118.700 0.031 0.000 2.362 318 N HA 0.134 4.873 4.740 -0.002 0.000 0.298 318 N C 0.580 176.127 175.510 0.061 0.000 1.048 318 N CA -0.544 52.567 53.050 0.102 0.000 0.858 318 N CB 0.974 39.509 38.487 0.079 0.000 1.218 318 N HN 0.408 nan 8.380 nan 0.000 0.488 319 Y N 2.498 122.679 120.300 -0.199 0.000 2.102 319 Y HA -0.294 4.255 4.550 -0.002 0.000 0.280 319 Y C 2.176 177.887 175.900 -0.315 0.000 1.178 319 Y CA 2.899 60.614 58.100 -0.642 0.000 1.146 319 Y CB -0.649 37.514 38.460 -0.495 0.000 0.968 319 Y HN 0.776 nan 8.280 nan 0.000 0.504 320 E N 0.001 120.095 120.200 -0.176 0.000 2.409 320 E HA -0.149 4.200 4.350 -0.002 0.000 0.198 320 E C 1.572 178.110 176.600 -0.102 0.000 1.024 320 E CA 1.314 57.600 56.400 -0.189 0.000 0.861 320 E CB -0.853 28.811 29.700 -0.061 0.000 0.788 320 E HN 0.643 nan 8.360 nan 0.000 0.521 321 D N -0.596 119.800 120.400 -0.006 0.000 2.144 321 D HA -0.030 4.609 4.640 -0.002 0.000 0.200 321 D C 0.475 176.815 176.300 0.067 0.000 0.978 321 D CA 0.903 54.968 54.000 0.108 0.000 0.833 321 D CB -0.356 40.654 40.800 0.351 0.000 0.961 321 D HN 0.655 nan 8.370 nan 0.000 0.470 322 H N 1.342 120.404 119.070 -0.014 0.000 2.800 322 H HA 0.104 4.659 4.556 -0.002 0.000 0.291 322 H C 0.249 175.515 175.328 -0.104 0.000 1.076 322 H CA -0.362 55.679 56.048 -0.010 0.000 1.452 322 H CB 0.343 30.107 29.762 0.004 0.000 1.461 322 H HN -0.276 nan 8.280 nan 0.000 0.488 323 K N 4.313 124.615 120.400 -0.163 0.000 2.209 323 K HA 0.218 4.537 4.320 -0.002 0.000 0.238 323 K C 0.367 176.986 176.600 0.032 0.000 1.028 323 K CA -0.912 55.334 56.287 -0.067 0.000 0.935 323 K CB 0.662 33.115 32.500 -0.077 0.000 1.162 323 K HN 0.790 nan 8.250 nan 0.000 0.485 324 L N 0.365 121.602 121.223 0.022 0.000 3.713 324 L HA -0.272 4.067 4.340 -0.002 0.000 0.499 324 L C 0.741 177.643 176.870 0.052 0.000 1.281 324 L CA 0.340 55.211 54.840 0.051 0.000 0.796 324 L CB -1.339 40.782 42.059 0.103 0.000 1.535 324 L HN 0.644 nan 8.230 nan 0.000 0.851 325 K N -0.569 119.834 120.400 0.005 0.000 2.439 325 K HA -0.007 4.312 4.320 -0.002 0.000 0.197 325 K C 1.740 178.337 176.600 -0.006 0.000 1.041 325 K CA 1.045 57.320 56.287 -0.020 0.000 0.970 325 K CB 0.083 32.530 32.500 -0.089 0.000 0.773 325 K HN 0.462 nan 8.250 nan 0.000 0.479 326 S N 0.579 116.280 115.700 0.001 0.000 2.481 326 S HA -0.026 4.442 4.470 -0.002 0.000 0.231 326 S C 0.962 175.564 174.600 0.003 0.000 0.996 326 S CA 0.552 58.754 58.200 0.003 0.000 0.942 326 S CB 0.178 63.380 63.200 0.004 0.000 0.768 326 S HN 0.434 nan 8.310 nan 0.000 0.520 327 G N 0.268 109.070 108.800 0.003 0.000 2.432 327 G HA2 0.547 4.506 3.960 -0.002 0.000 0.331 327 G HA3 0.547 4.506 3.960 -0.002 0.000 0.331 327 G C -1.098 173.814 174.900 0.019 0.000 1.170 327 G CA -0.428 44.672 45.100 -0.001 0.000 0.943 327 G HN 0.094 nan 8.290 nan 0.000 0.483 328 T N 0.493 115.076 114.554 0.048 0.000 3.008 328 T HA 0.266 4.615 4.350 -0.002 0.000 0.328 328 T C -0.442 174.367 174.700 0.182 0.000 1.020 328 T CA -0.535 61.637 62.100 0.119 0.000 1.043 328 T CB 0.551 69.485 68.868 0.110 0.000 1.010 328 T HN 0.555 nan 8.240 nan 0.000 0.466 329 N N 2.004 120.829 118.700 0.208 0.000 2.816 329 N HA 0.218 4.956 4.740 -0.002 0.000 0.236 329 N C 1.130 176.671 175.510 0.052 0.000 1.076 329 N CA -0.317 52.797 53.050 0.107 0.000 0.902 329 N CB 0.624 39.104 38.487 -0.012 0.000 1.149 329 N HN 0.287 nan 8.380 nan 0.000 0.506 330 T N 1.319 115.893 114.554 0.034 0.000 2.951 330 T HA -0.131 4.217 4.350 -0.002 0.000 0.268 330 T C 1.747 176.266 174.700 -0.301 0.000 1.073 330 T CA 0.902 62.856 62.100 -0.243 0.000 1.134 330 T CB 0.015 68.835 68.868 -0.079 0.000 0.884 330 T HN 0.496 nan 8.240 nan 0.000 0.479 331 K N 1.386 121.659 120.400 -0.211 0.000 2.032 331 K HA -0.124 4.195 4.320 -0.002 0.000 0.209 331 K C 2.171 178.674 176.600 -0.162 0.000 1.048 331 K CA 1.351 57.526 56.287 -0.187 0.000 0.927 331 K CB -0.031 32.382 32.500 -0.145 0.000 0.712 331 K HN 0.183 nan 8.250 nan 0.000 0.441 332 K N -0.043 120.280 120.400 -0.129 0.000 2.097 332 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 332 K C 2.146 178.683 176.600 -0.106 0.000 1.049 332 K CA 1.084 57.327 56.287 -0.074 0.000 0.933 332 K CB -0.118 32.381 32.500 -0.002 0.000 0.717 332 K HN 0.246 nan 8.250 nan 0.000 0.442 333 A N 1.433 124.096 122.820 -0.262 0.000 1.902 333 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 333 A C 2.061 179.525 177.584 -0.201 0.000 1.181 333 A CA 1.259 53.096 52.037 -0.333 0.000 0.623 333 A CB -0.578 17.817 19.000 -1.008 0.000 0.818 333 A HN 0.169 nan 8.150 nan 0.000 0.443 334 L N -0.887 120.206 121.223 -0.215 0.000 2.217 334 L HA -0.184 4.155 4.340 -0.002 0.000 0.211 334 L C 2.738 179.558 176.870 -0.083 0.000 1.107 334 L CA 0.999 55.753 54.840 -0.143 0.000 0.783 334 L CB -0.495 41.473 42.059 -0.151 0.000 0.919 334 L HN 0.509 nan 8.230 nan 0.000 0.442 335 Q N -0.177 119.577 119.800 -0.076 0.000 2.167 335 Q HA -0.127 4.211 4.340 -0.002 0.000 0.202 335 Q C 2.458 178.480 176.000 0.037 0.000 0.970 335 Q CA 1.288 57.077 55.803 -0.024 0.000 0.855 335 Q CB -0.136 28.570 28.738 -0.053 0.000 0.911 335 Q HN 0.544 nan 8.270 nan 0.000 0.438 336 A N 0.387 123.216 122.820 0.015 0.000 1.933 336 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 336 A C 2.274 179.878 177.584 0.033 0.000 1.175 336 A CA 1.193 53.258 52.037 0.046 0.000 0.628 336 A CB -0.482 18.559 19.000 0.069 0.000 0.814 336 A HN 0.201 nan 8.150 nan 0.000 0.444 337 V N -1.645 118.254 119.914 -0.025 0.000 2.379 337 V HA -0.236 3.883 4.120 -0.002 0.000 0.245 337 V C 2.296 178.274 176.094 -0.193 0.000 1.044 337 V CA 1.844 64.049 62.300 -0.159 0.000 1.036 337 V CB -1.034 30.610 31.823 -0.300 0.000 0.664 337 V HN 0.703 nan 8.190 nan 0.000 0.453 338 Y N 1.572 121.745 120.300 -0.212 0.000 2.151 338 Y HA -0.292 4.256 4.550 -0.002 0.000 0.284 338 Y C 2.734 178.533 175.900 -0.169 0.000 1.166 338 Y CA 1.989 59.965 58.100 -0.208 0.000 1.163 338 Y CB -0.301 38.054 38.460 -0.176 0.000 0.974 338 Y HN 0.225 nan 8.280 nan 0.000 0.511 339 S N 0.180 115.866 115.700 -0.023 0.000 2.382 339 S HA -0.232 4.236 4.470 -0.002 0.000 0.228 339 S C 1.957 176.503 174.600 -0.090 0.000 1.027 339 S CA 1.709 59.878 58.200 -0.052 0.000 0.991 339 S CB -0.368 62.854 63.200 0.037 0.000 0.823 339 S HN 0.520 nan 8.310 nan 0.000 0.469 340 M N 0.311 119.890 119.600 -0.035 0.000 2.296 340 M HA 0.030 4.509 4.480 -0.002 0.000 0.265 340 M C 1.894 178.224 176.300 0.050 0.000 1.064 340 M CA 1.186 56.530 55.300 0.074 0.000 1.109 340 M CB -0.389 32.358 32.600 0.245 0.000 1.396 340 M HN 0.338 nan 8.290 nan 0.000 0.430 341 M N -1.238 118.278 119.600 -0.141 0.000 2.476 341 M HA 0.038 4.516 4.480 -0.002 0.000 0.262 341 M C 0.768 176.819 176.300 -0.414 0.000 1.111 341 M CA 0.139 55.329 55.300 -0.184 0.000 1.127 341 M CB -0.008 32.352 32.600 -0.399 0.000 1.376 341 M HN -0.046 nan 8.290 nan 0.000 0.465 342 S N 0.817 116.162 115.700 -0.592 0.000 2.576 342 S HA 0.050 4.519 4.470 -0.002 0.000 0.272 342 S C -0.799 173.571 174.600 -0.384 0.000 1.352 342 S CA 0.047 57.799 58.200 -0.747 0.000 1.021 342 S CB 0.188 63.093 63.200 -0.492 0.000 0.887 342 S HN 0.397 nan 8.310 nan 0.000 0.542 343 W N 0.049 121.303 121.300 -0.078 0.000 2.591 343 W HA 0.545 5.203 4.660 -0.002 0.000 0.311 343 W C -1.231 175.276 176.519 -0.020 0.000 1.003 343 W CA -1.689 55.634 57.345 -0.036 0.000 1.332 343 W CB -1.193 28.249 29.460 -0.030 0.000 1.272 343 W HN 0.748 nan 8.180 nan 0.000 0.412 352 W N 1.548 122.778 121.300 -0.117 0.000 2.350 352 W HA -0.148 4.510 4.660 -0.002 0.000 0.289 352 W C 1.843 178.389 176.519 0.044 0.000 1.215 352 W CA 1.522 58.842 57.345 -0.043 0.000 1.236 352 W CB -0.609 28.709 29.460 -0.237 0.000 1.130 352 W HN 0.592 nan 8.180 nan 0.000 0.541 353 N N 0.975 119.647 118.700 -0.046 0.000 2.550 353 N HA -0.018 4.721 4.740 -0.002 0.000 0.186 353 N C 1.521 177.003 175.510 -0.046 0.000 1.110 353 N CA 1.745 54.745 53.050 -0.084 0.000 0.912 353 N CB -0.902 37.499 38.487 -0.143 0.000 0.968 353 N HN 0.533 nan 8.380 nan 0.000 0.448 354 R N 0.560 121.116 120.500 0.094 0.000 2.334 354 R HA 0.153 4.492 4.340 -0.002 0.000 0.212 354 R C 0.986 177.458 176.300 0.287 0.000 0.897 354 R CA 0.297 56.535 56.100 0.230 0.000 1.056 354 R CB -0.982 29.386 30.300 0.113 0.000 1.046 354 R HN 0.270 nan 8.270 nan 0.000 0.513 355 T N 1.694 116.387 114.554 0.231 0.000 2.794 355 T HA 0.519 4.867 4.350 -0.002 0.000 0.296 355 T C 0.343 175.121 174.700 0.130 0.000 0.949 355 T CA 0.131 62.285 62.100 0.090 0.000 1.101 355 T CB 1.028 69.891 68.868 -0.009 0.000 0.905 355 T HN 0.688 nan 8.240 nan 0.000 0.516 356 R N 2.070 122.536 120.500 -0.056 0.000 2.297 356 R HA 0.519 4.858 4.340 -0.002 0.000 0.308 356 R C -0.628 175.575 176.300 -0.161 0.000 1.029 356 R CA -0.587 55.487 56.100 -0.043 0.000 0.929 356 R CB -0.312 29.884 30.300 -0.174 0.000 1.046 356 R HN 0.873 nan 8.270 nan 0.000 0.461 357 H N -0.241 118.923 119.070 0.157 0.000 2.466 357 H HA 0.612 5.167 4.556 -0.002 0.000 0.338 357 H C -0.822 174.631 175.328 0.209 0.000 1.091 357 H CA -0.779 55.408 56.048 0.233 0.000 1.207 357 H CB 2.192 32.145 29.762 0.318 0.000 1.466 357 H HN 0.395 nan 8.280 nan 0.000 0.493 358 V N 5.029 125.134 119.914 0.319 0.000 2.409 358 V HA 0.283 4.401 4.120 -0.002 0.000 0.290 358 V C -0.150 176.160 176.094 0.359 0.000 1.017 358 V CA -0.561 61.909 62.300 0.283 0.000 0.841 358 V CB 1.101 33.027 31.823 0.173 0.000 1.003 358 V HN 0.661 nan 8.190 nan 0.000 0.426 359 I N 5.799 126.560 120.570 0.319 0.000 2.336 359 I HA 0.488 4.657 4.170 -0.002 0.000 0.292 359 I C -0.467 175.754 176.117 0.173 0.000 0.991 359 I CA -0.335 61.122 61.300 0.261 0.000 1.227 359 I CB 1.569 39.645 38.000 0.127 0.000 1.366 359 I HN 0.446 nan 8.210 nan 0.000 0.466 360 I N 7.422 128.049 120.570 0.096 0.000 2.437 360 I HA 0.238 4.407 4.170 -0.002 0.000 0.279 360 I C -0.794 175.268 176.117 -0.092 0.000 1.028 360 I CA -0.600 60.638 61.300 -0.104 0.000 1.142 360 I CB 1.587 39.479 38.000 -0.181 0.000 1.266 360 I HN 0.354 nan 8.210 nan 0.000 0.461 361 L N 7.957 129.120 121.223 -0.101 0.000 2.272 361 L HA 0.551 4.890 4.340 -0.002 0.000 0.289 361 L C -0.605 176.270 176.870 0.008 0.000 1.032 361 L CA 0.031 54.874 54.840 0.004 0.000 0.810 361 L CB 1.053 43.136 42.059 0.039 0.000 1.205 361 L HN 0.493 nan 8.230 nan 0.000 0.422 362 M N 5.642 125.295 119.600 0.087 0.000 2.072 362 M HA 0.458 4.936 4.480 -0.002 0.000 0.331 362 M C -0.288 176.095 176.300 0.139 0.000 1.004 362 M CA -0.181 55.192 55.300 0.121 0.000 0.952 362 M CB 1.498 34.157 32.600 0.098 0.000 1.511 362 M HN 0.755 nan 8.290 nan 0.000 0.422 363 T N -0.275 114.366 114.554 0.146 0.000 2.739 363 T HA 0.270 4.619 4.350 -0.002 0.000 0.303 363 T C -0.733 174.037 174.700 0.117 0.000 1.389 363 T CA -0.569 61.612 62.100 0.134 0.000 1.001 363 T CB 1.375 70.370 68.868 0.212 0.000 1.436 363 T HN 0.766 nan 8.240 nan 0.000 0.500 364 D N -0.239 120.219 120.400 0.097 0.000 2.349 364 D HA 0.270 4.909 4.640 -0.002 0.000 0.214 364 D C 1.438 177.792 176.300 0.089 0.000 1.063 364 D CA 0.810 54.858 54.000 0.080 0.000 0.847 364 D CB -0.340 40.493 40.800 0.055 0.000 0.933 364 D HN 1.225 nan 8.370 nan 0.000 0.513 365 G N 0.646 109.522 108.800 0.127 0.000 2.148 365 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.254 365 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.254 365 G C 0.248 175.222 174.900 0.123 0.000 0.981 365 G CA 0.341 45.532 45.100 0.152 0.000 0.670 365 G HN 0.435 nan 8.290 nan 0.000 0.528 366 L N 3.063 124.336 121.223 0.084 0.000 2.923 366 L HA 0.272 4.611 4.340 -0.002 0.000 0.231 366 L C 1.177 178.046 176.870 -0.003 0.000 1.300 366 L CA -1.021 53.814 54.840 -0.009 0.000 1.184 366 L CB -0.322 41.735 42.059 -0.003 0.000 1.511 366 L HN 0.446 nan 8.230 nan 0.000 0.448 367 H N 0.282 119.390 119.070 0.063 0.000 2.886 367 H HA 0.088 4.643 4.556 -0.002 0.000 0.329 367 H C -0.130 175.219 175.328 0.035 0.000 1.044 367 H CA -0.250 55.837 56.048 0.065 0.000 1.456 367 H CB 0.508 30.308 29.762 0.063 0.000 1.464 367 H HN 0.459 nan 8.280 nan 0.000 0.573 368 N N 2.516 121.258 118.700 0.071 0.000 2.194 368 N HA 0.177 4.916 4.740 -0.002 0.000 0.231 368 N C -0.564 174.971 175.510 0.041 0.000 1.247 368 N CA -0.322 52.736 53.050 0.014 0.000 0.884 368 N CB 0.848 39.333 38.487 -0.005 0.000 1.146 368 N HN 0.476 nan 8.380 nan 0.000 0.516 369 M N -0.202 119.445 119.600 0.079 0.000 2.531 369 M HA 0.583 5.062 4.480 -0.002 0.000 0.286 369 M C -0.082 176.246 176.300 0.045 0.000 1.232 369 M CA -0.570 54.752 55.300 0.036 0.000 0.877 369 M CB 2.585 35.178 32.600 -0.011 0.000 1.726 369 M HN 0.206 nan 8.290 nan 0.000 0.463 370 G N 0.832 109.638 108.800 0.011 0.000 2.855 370 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.352 370 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.352 370 G C -0.185 174.724 174.900 0.014 0.000 1.415 370 G CA -0.490 44.607 45.100 -0.004 0.000 0.871 370 G HN 1.146 nan 8.290 nan 0.000 0.543 371 G N -1.032 107.757 108.800 -0.018 0.000 2.504 371 G HA2 0.477 4.436 3.960 -0.002 0.000 0.257 371 G HA3 0.477 4.436 3.960 -0.002 0.000 0.257 371 G C -0.228 174.644 174.900 -0.046 0.000 1.451 371 G CA 0.664 45.755 45.100 -0.015 0.000 1.059 371 G HN 0.913 nan 8.290 nan 0.000 0.550 372 D N -0.107 120.262 120.400 -0.052 0.000 2.339 372 D HA 0.232 4.871 4.640 -0.002 0.000 0.256 372 D C -1.311 174.889 176.300 -0.167 0.000 1.214 372 D CA -1.862 52.080 54.000 -0.097 0.000 0.877 372 D CB 1.498 42.279 40.800 -0.033 0.000 1.111 372 D HN -0.143 nan 8.370 nan 0.000 0.478 373 P HA -0.129 nan 4.420 nan 0.000 0.218 373 P C 1.591 178.795 177.300 -0.160 0.000 1.146 373 P CA 0.469 63.427 63.100 -0.237 0.000 0.813 373 P CB 0.262 31.777 31.700 -0.309 0.000 0.778 374 I N -0.912 119.581 120.570 -0.128 0.000 2.335 374 I HA -0.233 3.936 4.170 -0.002 0.000 0.251 374 I C 2.256 178.318 176.117 -0.092 0.000 1.129 374 I CA 1.882 63.127 61.300 -0.090 0.000 1.402 374 I CB -1.904 36.059 38.000 -0.062 0.000 1.069 374 I HN 0.108 nan 8.210 nan 0.000 0.424 375 T N 0.755 115.249 114.554 -0.101 0.000 2.746 375 T HA -0.105 4.243 4.350 -0.002 0.000 0.267 375 T C 2.034 176.657 174.700 -0.128 0.000 1.039 375 T CA 1.453 63.491 62.100 -0.104 0.000 1.142 375 T CB -0.119 68.686 68.868 -0.105 0.000 0.866 375 T HN 0.141 nan 8.240 nan 0.000 0.444 376 V N 2.121 121.948 119.914 -0.145 0.000 2.407 376 V HA -0.105 4.014 4.120 -0.002 0.000 0.248 376 V C 2.573 178.596 176.094 -0.118 0.000 1.055 376 V CA 1.136 63.336 62.300 -0.167 0.000 1.049 376 V CB -0.569 31.158 31.823 -0.161 0.000 0.662 376 V HN 0.503 nan 8.190 nan 0.000 0.455 377 I N 0.391 120.902 120.570 -0.097 0.000 2.286 377 I HA -0.187 3.982 4.170 -0.002 0.000 0.248 377 I C 2.257 178.337 176.117 -0.062 0.000 1.115 377 I CA 1.552 62.809 61.300 -0.073 0.000 1.392 377 I CB -1.261 36.695 38.000 -0.073 0.000 1.065 377 I HN 0.341 nan 8.210 nan 0.000 0.418 378 D N 0.856 121.213 120.400 -0.072 0.000 2.144 378 D HA -0.166 4.473 4.640 -0.002 0.000 0.199 378 D C 2.128 178.394 176.300 -0.056 0.000 0.984 378 D CA 1.058 55.020 54.000 -0.063 0.000 0.834 378 D CB -0.089 40.670 40.800 -0.068 0.000 0.955 378 D HN 0.457 nan 8.370 nan 0.000 0.465 379 E N 0.083 120.230 120.200 -0.087 0.000 2.150 379 E HA -0.068 4.280 4.350 -0.002 0.000 0.193 379 E C 2.292 178.936 176.600 0.074 0.000 0.985 379 E CA 0.319 56.666 56.400 -0.089 0.000 0.814 379 E CB 0.082 29.586 29.700 -0.326 0.000 0.752 379 E HN 0.315 nan 8.360 nan 0.000 0.466 380 I N 0.767 121.383 120.570 0.076 0.000 2.252 380 I HA -0.247 3.921 4.170 -0.002 0.000 0.245 380 I C 2.417 178.540 176.117 0.011 0.000 1.102 380 I CA 1.034 62.385 61.300 0.085 0.000 1.385 380 I CB -0.168 37.834 38.000 0.004 0.000 1.064 380 I HN 0.019 nan 8.210 nan 0.000 0.414 381 R N 0.795 121.293 120.500 -0.004 0.000 2.081 381 R HA -0.170 4.168 4.340 -0.002 0.000 0.235 381 R C 2.271 178.577 176.300 0.011 0.000 1.131 381 R CA 1.854 57.950 56.100 -0.007 0.000 0.960 381 R CB -1.022 29.262 30.300 -0.028 0.000 0.856 381 R HN 0.534 nan 8.270 nan 0.000 0.436 382 D N 1.221 121.631 120.400 0.017 0.000 2.097 382 D HA -0.120 4.519 4.640 -0.002 0.000 0.195 382 D C 1.847 178.208 176.300 0.102 0.000 0.989 382 D CA 1.210 55.236 54.000 0.044 0.000 0.827 382 D CB -0.400 40.417 40.800 0.029 0.000 0.966 382 D HN 0.101 nan 8.370 nan 0.000 0.456 383 L N -0.358 120.910 121.223 0.075 0.000 2.079 383 L HA 0.037 4.376 4.340 -0.002 0.000 0.210 383 L C 2.041 178.974 176.870 0.104 0.000 1.081 383 L CA 1.535 56.383 54.840 0.013 0.000 0.752 383 L CB -0.222 41.752 42.059 -0.141 0.000 0.896 383 L HN 0.386 nan 8.230 nan 0.000 0.433 384 L N -1.769 119.507 121.223 0.089 0.000 2.611 384 L HA 0.043 4.382 4.340 -0.002 0.000 0.229 384 L C 0.143 177.145 176.870 0.219 0.000 1.137 384 L CA -0.262 54.661 54.840 0.139 0.000 0.901 384 L CB -0.328 41.755 42.059 0.039 0.000 1.098 384 L HN 0.247 nan 8.230 nan 0.000 0.456 385 Y N 0.926 121.250 120.300 0.040 0.000 3.125 385 Y HA -0.250 4.298 4.550 -0.002 0.000 0.200 385 Y C -0.148 175.752 175.900 0.001 0.000 1.373 385 Y CA -0.158 57.954 58.100 0.020 0.000 1.180 385 Y CB -1.560 36.907 38.460 0.013 0.000 1.381 385 Y HN 0.112 nan 8.280 nan 0.000 0.501 386 I N 0.483 121.018 120.570 -0.058 0.000 2.377 386 I HA 0.508 4.677 4.170 -0.002 0.000 0.293 386 I C 1.250 177.293 176.117 -0.123 0.000 0.987 386 I CA -0.119 61.143 61.300 -0.064 0.000 1.185 386 I CB 1.622 39.629 38.000 0.011 0.000 1.341 386 I HN 0.436 nan 8.210 nan 0.000 0.455 387 G N 4.480 113.206 108.800 -0.123 0.000 2.198 387 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.257 387 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.257 387 G C 0.568 175.363 174.900 -0.176 0.000 1.042 387 G CA 0.126 45.157 45.100 -0.115 0.000 0.791 387 G HN 0.610 nan 8.290 nan 0.000 0.502 388 K N -0.087 120.132 120.400 -0.301 0.000 2.262 388 K HA 0.429 4.748 4.320 -0.002 0.000 0.200 388 K C 1.268 177.709 176.600 -0.265 0.000 1.058 388 K CA 1.557 57.599 56.287 -0.407 0.000 0.974 388 K CB 0.362 32.252 32.500 -1.016 0.000 0.910 388 K HN 0.773 nan 8.250 nan 0.000 0.484 389 D N -0.118 120.153 120.400 -0.215 0.000 2.757 389 D HA 0.657 5.295 4.640 -0.002 0.000 0.249 389 D C -0.402 175.874 176.300 -0.041 0.000 1.168 389 D CA -0.333 53.620 54.000 -0.078 0.000 0.870 389 D CB 1.076 41.876 40.800 -0.000 0.000 1.411 389 D HN 0.250 nan 8.370 nan 0.000 0.525 393 P HA -0.090 nan 4.420 nan 0.000 0.216 393 P C -0.276 177.037 177.300 0.021 0.000 1.153 393 P CA 1.193 64.289 63.100 -0.006 0.000 0.858 393 P CB 0.131 31.837 31.700 0.010 0.000 0.789 394 R N -2.173 118.381 120.500 0.090 0.000 3.770 394 R HA -0.177 4.162 4.340 -0.002 0.000 0.305 394 R C 0.814 177.264 176.300 0.250 0.000 1.184 394 R CA 0.327 56.540 56.100 0.189 0.000 0.823 394 R CB -1.949 28.371 30.300 0.032 0.000 1.285 394 R HN 0.307 nan 8.270 nan 0.000 0.499 395 E N 0.583 120.873 120.200 0.151 0.000 2.204 395 E HA -0.150 4.198 4.350 -0.002 0.000 0.195 395 E C 0.988 177.662 176.600 0.122 0.000 0.990 395 E CA 1.055 57.516 56.400 0.102 0.000 0.821 395 E CB 0.008 29.733 29.700 0.041 0.000 0.750 395 E HN 0.385 nan 8.360 nan 0.000 0.477 396 D N -0.253 120.233 120.400 0.143 0.000 2.351 396 D HA -0.130 4.509 4.640 -0.002 0.000 0.216 396 D C 0.944 177.183 176.300 -0.103 0.000 0.968 396 D CA 0.662 54.665 54.000 0.005 0.000 0.899 396 D CB -0.192 40.559 40.800 -0.083 0.000 0.907 396 D HN 0.314 nan 8.370 nan 0.000 0.514 397 Y N -0.502 119.850 120.300 0.087 0.000 2.466 397 Y HA 0.284 4.833 4.550 -0.002 0.000 0.272 397 Y C 0.393 176.402 175.900 0.181 0.000 1.169 397 Y CA -0.242 57.941 58.100 0.138 0.000 1.285 397 Y CB 0.441 38.997 38.460 0.160 0.000 1.078 397 Y HN -0.134 nan 8.280 nan 0.000 0.523 398 L N 0.216 121.565 121.223 0.209 0.000 2.482 398 L HA 0.530 4.868 4.340 -0.002 0.000 0.263 398 L C -1.776 175.140 176.870 0.077 0.000 0.957 398 L CA -0.563 54.375 54.840 0.163 0.000 0.836 398 L CB 1.981 44.105 42.059 0.108 0.000 1.324 398 L HN -0.160 nan 8.230 nan 0.000 0.406 399 D N 4.046 124.502 120.400 0.093 0.000 2.964 399 D HA 0.503 5.142 4.640 -0.002 0.000 0.234 399 D C -1.343 174.972 176.300 0.026 0.000 1.223 399 D CA -0.152 53.862 54.000 0.022 0.000 0.889 399 D CB 2.963 43.865 40.800 0.170 0.000 1.609 399 D HN 0.294 nan 8.370 nan 0.000 0.523 400 V N 3.178 123.023 119.914 -0.116 0.000 2.349 400 V HA 0.276 4.395 4.120 -0.002 0.000 0.284 400 V C -0.934 175.108 176.094 -0.085 0.000 1.014 400 V CA -0.664 61.606 62.300 -0.050 0.000 0.826 400 V CB 0.477 32.258 31.823 -0.070 0.000 1.009 400 V HN 0.407 nan 8.190 nan 0.000 0.431 401 Y N 3.059 123.390 120.300 0.052 0.000 2.342 401 Y HA 0.655 5.204 4.550 -0.002 0.000 0.334 401 Y C 0.158 175.962 175.900 -0.160 0.000 1.067 401 Y CA -0.696 57.396 58.100 -0.014 0.000 1.128 401 Y CB 2.066 40.418 38.460 -0.180 0.000 1.200 401 Y HN 0.368 nan 8.280 nan 0.000 0.464 402 V N 5.048 125.033 119.914 0.118 0.000 2.443 402 V HA 0.342 4.461 4.120 -0.002 0.000 0.293 402 V C -0.775 175.512 176.094 0.320 0.000 1.021 402 V CA -1.166 61.191 62.300 0.095 0.000 0.848 402 V CB 0.943 32.835 31.823 0.116 0.000 0.998 402 V HN 0.612 nan 8.190 nan 0.000 0.424 403 F N 2.745 122.768 119.950 0.121 0.000 2.361 403 F HA 0.545 5.071 4.527 -0.002 0.000 0.364 403 F C 1.206 177.045 175.800 0.065 0.000 1.120 403 F CA -0.922 57.127 58.000 0.082 0.000 1.102 403 F CB 1.696 40.728 39.000 0.054 0.000 1.183 403 F HN 0.627 nan 8.300 nan 0.000 0.476 404 G N 3.361 112.304 108.800 0.238 0.000 2.354 404 G HA2 0.367 4.325 3.960 -0.002 0.000 0.266 404 G HA3 0.367 4.325 3.960 -0.002 0.000 0.266 404 G C -0.563 174.400 174.900 0.104 0.000 1.242 404 G CA -0.268 44.918 45.100 0.144 0.000 0.923 404 G HN 0.434 nan 8.290 nan 0.000 0.476 405 V N 2.946 122.914 119.914 0.091 0.000 2.394 405 V HA 0.840 4.959 4.120 -0.002 0.000 0.282 405 V C 0.898 177.014 176.094 0.036 0.000 1.031 405 V CA 0.686 63.019 62.300 0.056 0.000 0.881 405 V CB 0.309 32.165 31.823 0.055 0.000 0.982 405 V HN 1.629 nan 8.190 nan 0.000 0.451 406 G N 6.493 115.303 108.800 0.016 0.000 2.707 406 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.686 406 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.686 406 G C -2.174 172.731 174.900 0.009 0.000 1.315 406 G CA -0.295 44.810 45.100 0.008 0.000 0.832 406 G HN 0.559 nan 8.290 nan 0.000 0.573 407 P HA 0.180 nan 4.420 nan 0.000 0.227 407 P C 0.860 178.164 177.300 0.008 0.000 1.161 407 P CA 0.761 63.863 63.100 0.003 0.000 0.788 407 P CB 0.177 31.875 31.700 -0.002 0.000 0.822 408 L N -0.191 121.039 121.223 0.010 0.000 2.504 408 L HA 0.288 4.626 4.340 -0.002 0.000 0.249 408 L C -0.526 176.355 176.870 0.019 0.000 1.120 408 L CA -0.586 54.261 54.840 0.012 0.000 0.997 408 L CB 0.829 42.893 42.059 0.009 0.000 1.349 408 L HN -0.293 nan 8.230 nan 0.000 0.439 409 V N 0.953 120.881 119.914 0.024 0.000 2.630 409 V HA 0.204 4.323 4.120 -0.002 0.000 0.305 409 V C 0.140 176.253 176.094 0.033 0.000 1.046 409 V CA -0.650 61.671 62.300 0.035 0.000 0.934 409 V CB 2.281 34.131 31.823 0.045 0.000 1.003 409 V HN 0.626 nan 8.190 nan 0.000 0.451 410 N N 2.975 121.698 118.700 0.038 0.000 2.767 410 N HA 0.105 4.844 4.740 -0.002 0.000 0.238 410 N C 1.007 176.546 175.510 0.047 0.000 1.083 410 N CA -0.480 52.590 53.050 0.033 0.000 0.964 410 N CB 0.504 39.004 38.487 0.021 0.000 1.252 410 N HN 0.587 nan 8.380 nan 0.000 0.512 411 Q N 1.459 121.285 119.800 0.043 0.000 2.173 411 Q HA -0.145 4.194 4.340 -0.002 0.000 0.208 411 Q C 1.662 177.692 176.000 0.051 0.000 0.989 411 Q CA 1.295 57.128 55.803 0.050 0.000 0.872 411 Q CB -0.056 28.706 28.738 0.041 0.000 0.909 411 Q HN 0.577 nan 8.270 nan 0.000 0.420 412 V N 0.996 120.936 119.914 0.043 0.000 2.295 412 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 412 V C 1.862 177.989 176.094 0.056 0.000 1.049 412 V CA 1.989 64.314 62.300 0.042 0.000 1.024 412 V CB -0.668 31.174 31.823 0.032 0.000 0.648 412 V HN 0.448 nan 8.190 nan 0.000 0.447 413 N N -0.137 118.606 118.700 0.071 0.000 2.188 413 N HA -0.083 4.655 4.740 -0.002 0.000 0.184 413 N C 1.873 177.443 175.510 0.100 0.000 1.018 413 N CA 1.222 54.339 53.050 0.111 0.000 0.858 413 N CB -0.132 38.452 38.487 0.161 0.000 0.989 413 N HN 0.412 nan 8.380 nan 0.000 0.426 414 I N 1.315 121.940 120.570 0.093 0.000 2.252 414 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 414 I C 1.667 177.830 176.117 0.077 0.000 1.102 414 I CA 1.161 62.517 61.300 0.093 0.000 1.385 414 I CB -0.290 37.772 38.000 0.104 0.000 1.064 414 I HN 0.210 nan 8.210 nan 0.000 0.414 415 N N 0.781 119.522 118.700 0.067 0.000 2.166 415 N HA -0.148 4.591 4.740 -0.002 0.000 0.186 415 N C 1.982 177.512 175.510 0.034 0.000 1.019 415 N CA 1.042 54.125 53.050 0.054 0.000 0.856 415 N CB -0.131 38.385 38.487 0.047 0.000 0.993 415 N HN 0.313 nan 8.380 nan 0.000 0.426 416 A N 1.338 124.178 122.820 0.033 0.000 1.908 416 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 416 A C 2.112 179.694 177.584 -0.003 0.000 1.181 416 A CA 1.120 53.166 52.037 0.015 0.000 0.627 416 A CB -0.572 18.444 19.000 0.026 0.000 0.818 416 A HN 0.190 nan 8.150 nan 0.000 0.445 417 L N -0.970 120.255 121.223 0.003 0.000 2.209 417 L HA 0.102 4.440 4.340 -0.002 0.000 0.207 417 L C 1.688 178.540 176.870 -0.031 0.000 1.094 417 L CA 0.147 54.976 54.840 -0.019 0.000 0.790 417 L CB -0.486 41.566 42.059 -0.013 0.000 0.932 417 L HN 0.410 nan 8.230 nan 0.000 0.447 418 A N -0.089 122.724 122.820 -0.012 0.000 2.425 418 A HA 0.262 4.581 4.320 -0.002 0.000 0.242 418 A C 0.622 178.132 177.584 -0.123 0.000 1.077 418 A CA -0.178 51.839 52.037 -0.034 0.000 0.781 418 A CB 0.221 19.247 19.000 0.044 0.000 1.020 418 A HN 0.176 nan 8.150 nan 0.000 0.494 419 S N 0.154 115.685 115.700 -0.283 0.000 2.576 419 S HA 0.238 4.707 4.470 -0.002 0.000 0.272 419 S C 0.045 174.415 174.600 -0.383 0.000 1.352 419 S CA 0.133 58.057 58.200 -0.461 0.000 1.021 419 S CB 0.279 62.916 63.200 -0.938 0.000 0.887 419 S HN 0.511 nan 8.310 nan 0.000 0.542 420 K N 2.123 122.358 120.400 -0.275 0.000 2.626 420 K HA 0.303 4.622 4.320 -0.002 0.000 0.223 420 K C -1.157 175.375 176.600 -0.113 0.000 0.992 420 K CA -0.287 55.918 56.287 -0.137 0.000 1.024 420 K CB 1.121 33.575 32.500 -0.075 0.000 1.225 420 K HN 0.372 nan 8.250 nan 0.000 0.498 421 K N 1.741 122.093 120.400 -0.079 0.000 2.345 421 K HA 0.258 4.577 4.320 -0.002 0.000 0.255 421 K C -1.001 175.630 176.600 0.052 0.000 0.934 421 K CA -1.124 55.157 56.287 -0.010 0.000 0.801 421 K CB 1.732 34.239 32.500 0.012 0.000 1.137 421 K HN 0.337 nan 8.250 nan 0.000 0.424 422 D N 1.924 122.346 120.400 0.037 0.000 2.506 422 D HA -0.072 4.567 4.640 -0.002 0.000 0.234 422 D C 0.360 176.696 176.300 0.060 0.000 1.143 422 D CA 0.934 54.960 54.000 0.043 0.000 0.871 422 D CB 0.153 40.971 40.800 0.030 0.000 1.190 422 D HN 0.667 nan 8.370 nan 0.000 0.459 423 N N 0.092 118.827 118.700 0.059 0.000 2.753 423 N HA -0.224 4.515 4.740 -0.002 0.000 0.251 423 N C -0.573 174.987 175.510 0.083 0.000 1.097 423 N CA 0.754 53.841 53.050 0.062 0.000 0.786 423 N CB -0.420 38.098 38.487 0.051 0.000 1.137 423 N HN 0.528 nan 8.380 nan 0.000 0.566 424 E N -0.047 120.218 120.200 0.109 0.000 2.369 424 E HA 0.457 4.806 4.350 -0.002 0.000 0.270 424 E C -0.880 175.814 176.600 0.157 0.000 0.909 424 E CA -0.720 55.761 56.400 0.135 0.000 0.775 424 E CB 1.761 31.587 29.700 0.210 0.000 1.270 424 E HN 0.017 nan 8.360 nan 0.000 0.445 425 Q N 0.809 120.674 119.800 0.108 0.000 2.325 425 Q HA 0.292 4.631 4.340 -0.002 0.000 0.270 425 Q C -1.255 174.784 176.000 0.065 0.000 1.020 425 Q CA -0.166 55.717 55.803 0.132 0.000 0.785 425 Q CB 0.967 29.775 28.738 0.116 0.000 1.259 425 Q HN 0.580 nan 8.270 nan 0.000 0.452 426 H N 1.555 120.685 119.070 0.100 0.000 2.784 426 H HA 0.447 5.001 4.556 -0.002 0.000 0.273 426 H C -0.794 174.669 175.328 0.224 0.000 1.112 426 H CA 0.182 56.264 56.048 0.057 0.000 1.162 426 H CB 1.113 30.707 29.762 -0.279 0.000 1.586 426 H HN 0.246 nan 8.280 nan 0.000 0.548 427 V N 0.724 120.816 119.914 0.296 0.000 2.531 427 V HA 0.407 4.525 4.120 -0.002 0.000 0.301 427 V C -0.525 175.712 176.094 0.238 0.000 1.034 427 V CA -0.671 61.793 62.300 0.274 0.000 0.865 427 V CB 1.868 33.797 31.823 0.176 0.000 0.995 427 V HN 0.290 nan 8.190 nan 0.000 0.424 428 c N 3.800 122.558 118.600 0.264 0.000 2.985 428 c HA 0.580 5.148 4.570 -0.002 0.000 0.314 428 c C -0.244 173.877 174.090 0.052 0.000 1.215 428 c CA -1.316 55.063 56.329 0.084 0.000 1.414 428 c CB 2.167 44.606 42.510 -0.119 0.000 1.842 428 c HN 0.842 nan 8.230 nan 0.000 0.477 429 K N 1.084 121.480 120.400 -0.005 0.000 2.276 429 K HA 0.368 4.687 4.320 -0.002 0.000 0.283 429 K C 0.827 177.378 176.600 -0.081 0.000 1.044 429 K CA -0.214 56.069 56.287 -0.005 0.000 0.944 429 K CB 0.863 33.359 32.500 -0.006 0.000 1.012 429 K HN 0.453 nan 8.250 nan 0.000 0.472 430 V N 4.071 123.949 119.914 -0.059 0.000 2.453 430 V HA -0.333 3.786 4.120 -0.002 0.000 0.252 430 V C 1.825 177.843 176.094 -0.127 0.000 1.068 430 V CA 2.331 64.561 62.300 -0.116 0.000 1.070 430 V CB -0.708 31.093 31.823 -0.037 0.000 0.664 430 V HN 0.810 nan 8.190 nan 0.000 0.461 431 K N 0.310 120.659 120.400 -0.086 0.000 2.305 431 K HA -0.055 4.264 4.320 -0.002 0.000 0.199 431 K C 0.879 177.423 176.600 -0.092 0.000 1.047 431 K CA 0.865 57.103 56.287 -0.082 0.000 0.976 431 K CB -0.126 32.340 32.500 -0.056 0.000 0.765 431 K HN 0.353 nan 8.250 nan 0.000 0.474 432 D N 1.761 122.103 120.400 -0.096 0.000 2.398 432 D HA 0.031 4.670 4.640 -0.002 0.000 0.250 432 D C 0.640 176.865 176.300 -0.125 0.000 1.287 432 D CA 0.104 54.048 54.000 -0.092 0.000 0.992 432 D CB 0.351 41.108 40.800 -0.072 0.000 1.071 432 D HN 0.239 nan 8.370 nan 0.000 0.514 433 M N 1.679 121.208 119.600 -0.118 0.000 2.296 433 M HA -0.132 4.346 4.480 -0.002 0.000 0.265 433 M C 1.506 177.726 176.300 -0.134 0.000 1.064 433 M CA 1.056 56.275 55.300 -0.135 0.000 1.109 433 M CB 0.110 32.637 32.600 -0.122 0.000 1.396 433 M HN 0.205 nan 8.290 nan 0.000 0.430 434 E N -0.074 120.059 120.200 -0.110 0.000 2.047 434 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 434 E C 2.067 178.627 176.600 -0.067 0.000 0.987 434 E CA 1.187 57.526 56.400 -0.102 0.000 0.799 434 E CB -0.429 29.230 29.700 -0.068 0.000 0.752 434 E HN 0.496 nan 8.360 nan 0.000 0.449 435 c N 0.152 118.714 118.600 -0.062 0.000 2.436 435 c HA -0.097 4.472 4.570 -0.002 0.000 0.277 435 c C 2.453 176.498 174.090 -0.075 0.000 1.241 435 c CA 0.676 56.981 56.329 -0.040 0.000 1.721 435 c CB -1.104 41.377 42.510 -0.048 0.000 2.043 435 c HN 0.404 nan 8.230 nan 0.000 0.472 436 L N 0.612 121.726 121.223 -0.182 0.000 2.043 436 L HA -0.215 4.123 4.340 -0.002 0.000 0.212 436 L C 2.674 179.478 176.870 -0.111 0.000 1.075 436 L CA 2.390 57.073 54.840 -0.262 0.000 0.752 436 L CB -0.982 40.868 42.059 -0.349 0.000 0.891 436 L HN 0.552 nan 8.230 nan 0.000 0.432 437 E N 0.259 120.412 120.200 -0.078 0.000 2.085 437 E HA -0.265 4.084 4.350 -0.002 0.000 0.194 437 E C 1.667 178.397 176.600 0.217 0.000 0.994 437 E CA 1.697 58.099 56.400 0.004 0.000 0.801 437 E CB 0.089 29.725 29.700 -0.107 0.000 0.743 437 E HN 0.425 nan 8.360 nan 0.000 0.453 438 D N -0.015 120.502 120.400 0.194 0.000 2.144 438 D HA -0.132 4.507 4.640 -0.002 0.000 0.199 438 D C 2.055 178.487 176.300 0.219 0.000 0.984 438 D CA 0.813 54.988 54.000 0.292 0.000 0.834 438 D CB -0.217 40.701 40.800 0.198 0.000 0.955 438 D HN 0.107 nan 8.370 nan 0.000 0.465 439 V N 1.047 121.025 119.914 0.105 0.000 2.282 439 V HA -0.275 3.843 4.120 -0.002 0.000 0.249 439 V C 2.173 178.223 176.094 -0.074 0.000 1.057 439 V CA 1.531 63.834 62.300 0.006 0.000 1.032 439 V CB -0.619 31.160 31.823 -0.074 0.000 0.645 439 V HN 0.109 nan 8.190 nan 0.000 0.447 440 F N 0.426 120.261 119.950 -0.190 0.000 2.063 440 F HA -0.290 4.236 4.527 -0.002 0.000 0.298 440 F C 2.174 177.760 175.800 -0.357 0.000 1.109 440 F CA 2.012 59.805 58.000 -0.345 0.000 1.212 440 F CB -0.558 38.125 39.000 -0.528 0.000 0.973 440 F HN 0.234 nan 8.300 nan 0.000 0.480 441 Y N 0.306 120.602 120.300 -0.005 0.000 2.574 441 Y HA -0.135 4.413 4.550 -0.002 0.000 0.294 441 Y C 2.383 178.237 175.900 -0.077 0.000 1.142 441 Y CA 1.232 59.314 58.100 -0.030 0.000 1.314 441 Y CB -0.758 37.813 38.460 0.185 0.000 0.991 441 Y HN 0.293 nan 8.280 nan 0.000 0.555 442 Q N -1.064 118.751 119.800 0.025 0.000 2.204 442 Q HA -0.052 4.287 4.340 -0.002 0.000 0.198 442 Q C 2.075 178.053 176.000 -0.036 0.000 0.946 442 Q CA 0.846 56.674 55.803 0.041 0.000 0.859 442 Q CB -0.012 28.783 28.738 0.096 0.000 0.946 442 Q HN 0.523 nan 8.270 nan 0.000 0.474 443 M N 0.137 119.632 119.600 -0.176 0.000 2.123 443 M HA -0.047 4.432 4.480 -0.002 0.000 0.263 443 M C 0.411 176.528 176.300 -0.305 0.000 1.069 443 M CA 0.866 56.034 55.300 -0.220 0.000 1.133 443 M CB 0.249 32.648 32.600 -0.336 0.000 1.356 443 M HN 0.036 nan 8.290 nan 0.000 0.415 444 I N 0.732 120.972 120.570 -0.549 0.000 2.428 444 I HA 0.121 4.289 4.170 -0.002 0.000 0.296 444 I C -0.456 175.523 176.117 -0.229 0.000 0.985 444 I CA -0.807 60.204 61.300 -0.481 0.000 1.260 444 I CB 0.718 38.179 38.000 -0.899 0.000 1.389 444 I HN 0.034 nan 8.210 nan 0.000 0.484 445 D N 5.035 125.383 120.400 -0.087 0.000 2.365 445 D HA 0.086 4.725 4.640 -0.002 0.000 0.237 445 D C 1.133 177.513 176.300 0.132 0.000 1.190 445 D CA -0.081 53.933 54.000 0.022 0.000 0.867 445 D CB 0.939 41.750 40.800 0.019 0.000 1.050 445 D HN 0.320 nan 8.370 nan 0.000 0.491 446 E N 1.864 122.185 120.200 0.201 0.000 2.130 446 E HA -0.223 4.126 4.350 -0.002 0.000 0.196 446 E C 1.912 178.650 176.600 0.230 0.000 0.998 446 E CA 1.284 57.883 56.400 0.331 0.000 0.806 446 E CB -0.244 29.651 29.700 0.326 0.000 0.738 446 E HN 0.668 nan 8.360 nan 0.000 0.459 447 S N 0.983 116.770 115.700 0.145 0.000 2.400 447 S HA -0.179 4.290 4.470 -0.002 0.000 0.232 447 S C 1.730 176.392 174.600 0.104 0.000 1.025 447 S CA 0.885 59.148 58.200 0.104 0.000 0.993 447 S CB -0.107 63.134 63.200 0.068 0.000 0.808 447 S HN 0.096 nan 8.310 nan 0.000 0.478 448 Q N 0.891 120.759 119.800 0.113 0.000 2.488 448 Q HA 0.251 4.590 4.340 -0.002 0.000 0.211 448 Q C 1.131 177.200 176.000 0.115 0.000 0.967 448 Q CA 0.596 56.460 55.803 0.100 0.000 0.926 448 Q CB -0.286 28.506 28.738 0.090 0.000 0.992 448 Q HN 0.642 nan 8.270 nan 0.000 0.506 449 S N -0.390 115.396 115.700 0.142 0.000 2.730 449 S HA 0.257 4.726 4.470 -0.002 0.000 0.244 449 S C 1.418 176.060 174.600 0.070 0.000 1.022 449 S CA -0.279 57.979 58.200 0.096 0.000 1.014 449 S CB 0.441 63.682 63.200 0.069 0.000 0.963 449 S HN 0.224 nan 8.310 nan 0.000 0.540 450 L N 1.847 123.132 121.223 0.104 0.000 2.275 450 L HA -0.063 4.276 4.340 -0.002 0.000 0.215 450 L C 2.342 179.306 176.870 0.157 0.000 1.119 450 L CA 1.288 56.201 54.840 0.121 0.000 0.790 450 L CB -0.368 41.773 42.059 0.136 0.000 0.919 450 L HN 0.425 nan 8.230 nan 0.000 0.443 451 S N -1.140 114.645 115.700 0.142 0.000 2.593 451 S HA 0.098 4.567 4.470 -0.002 0.000 0.217 451 S C 0.568 175.217 174.600 0.081 0.000 0.966 451 S CA -0.342 57.964 58.200 0.177 0.000 0.914 451 S CB -0.187 63.092 63.200 0.131 0.000 0.776 451 S HN 0.050 nan 8.310 nan 0.000 0.523 452 L N 3.390 124.629 121.223 0.027 0.000 2.367 452 L HA 0.323 4.662 4.340 -0.002 0.000 0.275 452 L C 0.837 177.679 176.870 -0.048 0.000 1.129 452 L CA -0.719 54.114 54.840 -0.011 0.000 0.839 452 L CB 0.272 42.316 42.059 -0.025 0.000 1.133 452 L HN 0.512 nan 8.230 nan 0.000 0.453 453 c N 0.962 119.534 118.600 -0.047 0.000 2.534 453 c HA 0.739 5.308 4.570 -0.002 0.000 0.385 453 c C 1.385 175.474 174.090 -0.002 0.000 1.264 453 c CA -0.285 56.010 56.329 -0.057 0.000 2.342 453 c CB 0.237 42.706 42.510 -0.068 0.000 2.564 453 c HN 1.230 nan 8.230 nan 0.000 0.603 454 G N 2.338 111.164 108.800 0.044 0.000 2.179 454 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.257 454 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.257 454 G C -0.074 175.007 174.900 0.302 0.000 1.010 454 G CA 0.505 45.700 45.100 0.159 0.000 0.736 454 G HN 0.828 nan 8.290 nan 0.000 0.513 455 M N -0.167 119.552 119.600 0.198 0.000 2.277 455 M HA 0.629 5.108 4.480 -0.002 0.000 0.350 455 M C 0.137 176.574 176.300 0.228 0.000 1.180 455 M CA -0.506 54.893 55.300 0.165 0.000 1.103 455 M CB 1.662 34.266 32.600 0.007 0.000 1.577 455 M HN -0.032 nan 8.290 nan 0.000 0.459 456 V N 2.037 122.103 119.914 0.254 0.000 2.760 456 V HA 0.309 4.428 4.120 -0.002 0.000 0.309 456 V C -1.491 174.800 176.094 0.328 0.000 1.077 456 V CA -0.845 61.586 62.300 0.217 0.000 0.910 456 V CB 2.451 34.338 31.823 0.106 0.000 1.008 456 V HN 0.948 nan 8.190 nan 0.000 0.424 457 W N 3.761 125.163 121.300 0.171 0.000 2.416 457 W HA 0.419 5.077 4.660 -0.002 0.000 0.318 457 W C 0.913 177.545 176.519 0.188 0.000 1.150 457 W CA -0.220 57.275 57.345 0.250 0.000 1.392 457 W CB 0.839 30.422 29.460 0.205 0.000 1.311 457 W HN 0.740 nan 8.180 nan 0.000 0.436 458 E N 2.745 122.934 120.200 -0.018 0.000 2.489 458 E HA -0.095 4.254 4.350 -0.002 0.000 0.193 458 E C 0.253 176.678 176.600 -0.292 0.000 1.057 458 E CA -0.128 56.215 56.400 -0.095 0.000 0.866 458 E CB -0.038 29.653 29.700 -0.014 0.000 0.916 458 E HN 0.441 nan 8.360 nan 0.000 0.500 459 H N 1.488 120.033 119.070 -0.875 0.000 3.119 459 H HA -0.115 4.440 4.556 -0.002 0.000 0.334 459 H C 1.708 176.747 175.328 -0.481 0.000 1.042 459 H CA 0.847 56.346 56.048 -0.915 0.000 1.354 459 H CB 0.730 29.301 29.762 -1.984 0.000 1.285 459 H HN 0.058 nan 8.280 nan 0.000 0.601 460 R N 2.759 122.884 120.500 -0.625 0.000 2.193 460 R HA -0.132 4.207 4.340 -0.002 0.000 0.229 460 R C 1.217 177.491 176.300 -0.042 0.000 1.110 460 R CA 1.811 57.739 56.100 -0.287 0.000 0.988 460 R CB -0.081 30.028 30.300 -0.318 0.000 0.871 460 R HN 0.484 nan 8.270 nan 0.000 0.458 461 K N 0.992 121.526 120.400 0.223 0.000 2.459 461 K HA 0.096 4.415 4.320 -0.002 0.000 0.193 461 K C 0.769 177.495 176.600 0.210 0.000 1.030 461 K CA 0.372 56.806 56.287 0.244 0.000 1.026 461 K CB 0.408 33.098 32.500 0.316 0.000 0.809 461 K HN 0.331 nan 8.250 nan 0.000 0.504 462 G N 1.216 110.146 108.800 0.217 0.000 2.554 462 G HA2 0.061 4.019 3.960 -0.002 0.000 0.238 462 G HA3 0.061 4.019 3.960 -0.002 0.000 0.238 462 G C 0.244 175.270 174.900 0.210 0.000 1.259 462 G CA -0.303 44.922 45.100 0.208 0.000 0.843 462 G HN 0.210 nan 8.290 nan 0.000 0.582 463 T N -1.191 113.611 114.554 0.413 0.000 2.880 463 T HA 0.294 4.643 4.350 -0.002 0.000 0.279 463 T C 0.835 175.541 174.700 0.009 0.000 0.990 463 T CA -0.227 61.997 62.100 0.207 0.000 0.938 463 T CB 1.224 70.267 68.868 0.293 0.000 1.206 463 T HN 0.238 nan 8.240 nan 0.000 0.573 464 D N -0.404 119.826 120.400 -0.284 0.000 2.178 464 D HA -0.030 4.609 4.640 -0.002 0.000 0.201 464 D C 1.676 177.687 176.300 -0.482 0.000 0.980 464 D CA 1.435 55.169 54.000 -0.444 0.000 0.842 464 D CB -0.417 39.998 40.800 -0.641 0.000 0.948 464 D HN 0.678 nan 8.370 nan 0.000 0.472 465 Y N -0.271 119.942 120.300 -0.145 0.000 2.373 465 Y HA -0.059 4.489 4.550 -0.002 0.000 0.293 465 Y C 2.511 178.226 175.900 -0.308 0.000 1.129 465 Y CA 0.705 58.651 58.100 -0.257 0.000 1.226 465 Y CB -0.245 38.048 38.460 -0.278 0.000 1.000 465 Y HN 0.193 nan 8.280 nan 0.000 0.549 466 H N 0.496 119.577 119.070 0.018 0.000 2.403 466 H HA -0.012 4.543 4.556 -0.002 0.000 0.298 466 H C 1.607 176.908 175.328 -0.044 0.000 1.059 466 H CA 1.207 57.289 56.048 0.057 0.000 1.363 466 H CB 0.117 30.020 29.762 0.236 0.000 1.410 466 H HN 0.375 nan 8.280 nan 0.000 0.528 467 K N 0.589 120.974 120.400 -0.026 0.000 2.366 467 K HA -0.048 4.271 4.320 -0.002 0.000 0.198 467 K C 0.233 176.540 176.600 -0.490 0.000 1.044 467 K CA 0.642 56.822 56.287 -0.179 0.000 0.973 467 K CB 0.349 32.762 32.500 -0.144 0.000 0.767 467 K HN 0.116 nan 8.250 nan 0.000 0.475 468 Q N -0.830 118.584 119.800 -0.644 0.000 3.180 468 Q HA 0.133 4.471 4.340 -0.002 0.000 0.317 468 Q C -2.325 173.003 176.000 -1.120 0.000 0.824 468 Q CA -1.259 53.788 55.803 -1.260 0.000 0.926 468 Q CB 1.371 29.605 28.738 -0.840 0.000 1.487 468 Q HN -0.056 nan 8.270 nan 0.000 0.389 469 P HA -0.172 nan 4.420 nan 0.000 0.219 469 P C 0.481 177.597 177.300 -0.306 0.000 1.146 469 P CA 1.037 63.892 63.100 -0.407 0.000 0.808 469 P CB -0.024 31.559 31.700 -0.195 0.000 0.779 470 W N -1.117 120.142 121.300 -0.069 0.000 2.770 470 W HA 0.260 4.918 4.660 -0.002 0.000 0.256 470 W C 0.469 176.984 176.519 -0.007 0.000 1.291 470 W CA -0.291 57.027 57.345 -0.045 0.000 1.396 470 W CB -1.637 27.792 29.460 -0.051 0.000 1.114 470 W HN -0.196 nan 8.180 nan 0.000 0.637 471 Q N 2.291 121.857 119.800 -0.390 0.000 2.300 471 Q HA 0.392 4.731 4.340 -0.002 0.000 0.280 471 Q C -0.517 175.495 176.000 0.020 0.000 1.033 471 Q CA 0.695 56.444 55.803 -0.090 0.000 0.903 471 Q CB 0.810 29.401 28.738 -0.245 0.000 1.195 471 Q HN 0.285 nan 8.270 nan 0.000 0.386 472 A N 4.321 127.198 122.820 0.096 0.000 2.371 472 A HA 0.605 4.924 4.320 -0.002 0.000 0.311 472 A C -1.103 176.532 177.584 0.085 0.000 1.068 472 A CA -0.781 51.307 52.037 0.085 0.000 0.744 472 A CB 1.204 20.268 19.000 0.106 0.000 1.239 472 A HN 0.649 nan 8.150 nan 0.000 0.435 473 K N 2.279 122.721 120.400 0.069 0.000 2.185 473 K HA 0.694 5.013 4.320 -0.002 0.000 0.269 473 K C -1.308 175.332 176.600 0.068 0.000 0.987 473 K CA -0.339 55.987 56.287 0.066 0.000 0.865 473 K CB 0.772 33.308 32.500 0.060 0.000 1.090 473 K HN 0.671 nan 8.250 nan 0.000 0.450 474 I N 2.262 122.873 120.570 0.068 0.000 2.433 474 I HA 0.237 4.406 4.170 -0.002 0.000 0.292 474 I C -0.541 175.610 176.117 0.057 0.000 1.001 474 I CA -0.673 60.678 61.300 0.084 0.000 1.119 474 I CB 2.173 40.247 38.000 0.124 0.000 1.289 474 I HN 0.470 nan 8.210 nan 0.000 0.438 475 S N 4.766 120.506 115.700 0.067 0.000 2.502 475 S HA 0.631 5.100 4.470 -0.002 0.000 0.304 475 S C -0.537 174.091 174.600 0.047 0.000 1.097 475 S CA -0.631 57.595 58.200 0.043 0.000 1.045 475 S CB 2.142 65.361 63.200 0.032 0.000 1.019 475 S HN 0.301 nan 8.310 nan 0.000 0.481 476 V N 4.139 124.064 119.914 0.018 0.000 2.409 476 V HA 0.445 4.564 4.120 -0.002 0.000 0.290 476 V C -0.342 175.697 176.094 -0.092 0.000 1.017 476 V CA -0.609 61.701 62.300 0.017 0.000 0.841 476 V CB 1.355 33.212 31.823 0.057 0.000 1.003 476 V HN 0.891 nan 8.190 nan 0.000 0.426 477 I N 6.116 126.566 120.570 -0.199 0.000 2.325 477 I HA 0.564 4.733 4.170 -0.002 0.000 0.291 477 I C 0.190 176.174 176.117 -0.221 0.000 1.019 477 I CA -0.015 60.983 61.300 -0.504 0.000 1.302 477 I CB 0.354 38.056 38.000 -0.496 0.000 1.401 477 I HN 0.665 nan 8.210 nan 0.000 0.485 482 G N 0.818 109.668 108.800 0.084 0.000 2.594 482 G HA2 0.477 4.436 3.960 -0.002 0.000 0.243 482 G HA3 0.477 4.436 3.960 -0.002 0.000 0.243 482 G C -0.147 174.875 174.900 0.204 0.000 1.229 482 G CA -0.141 45.002 45.100 0.072 0.000 0.843 482 G HN 0.752 nan 8.290 nan 0.000 0.578 483 H N -0.362 118.727 119.070 0.033 0.000 2.511 483 H HA 0.312 4.867 4.556 -0.002 0.000 0.346 483 H C -0.323 175.021 175.328 0.026 0.000 1.128 483 H CA -0.429 55.638 56.048 0.032 0.000 1.342 483 H CB 1.721 31.501 29.762 0.031 0.000 1.470 483 H HN 0.503 nan 8.280 nan 0.000 0.546 484 E N 1.058 121.338 120.200 0.134 0.000 2.214 484 E HA 0.267 4.615 4.350 -0.002 0.000 0.274 484 E C -1.168 175.452 176.600 0.032 0.000 0.977 484 E CA -0.696 55.736 56.400 0.053 0.000 0.827 484 E CB 1.497 31.189 29.700 -0.013 0.000 1.130 484 E HN 0.441 nan 8.360 nan 0.000 0.394 485 S N 3.235 118.945 115.700 0.016 0.000 2.707 485 S HA 0.597 5.066 4.470 -0.002 0.000 0.303 485 S C -1.318 173.275 174.600 -0.012 0.000 1.132 485 S CA -0.590 57.619 58.200 0.016 0.000 1.046 485 S CB 0.228 63.453 63.200 0.043 0.000 1.004 485 S HN 0.607 nan 8.310 nan 0.000 0.483 486 c N 4.587 123.167 118.600 -0.033 0.000 3.044 486 c HA 0.698 5.267 4.570 -0.002 0.000 0.315 486 c C -0.297 173.801 174.090 0.013 0.000 1.320 486 c CA -0.706 55.596 56.329 -0.045 0.000 1.582 486 c CB 1.939 44.347 42.510 -0.170 0.000 2.039 486 c HN 0.922 nan 8.230 nan 0.000 0.466 487 M N 0.867 120.489 119.600 0.037 0.000 2.724 487 M HA 0.705 5.184 4.480 -0.002 0.000 0.310 487 M C 0.211 176.572 176.300 0.102 0.000 1.217 487 M CA 0.019 55.369 55.300 0.082 0.000 0.894 487 M CB 2.204 34.869 32.600 0.108 0.000 1.719 487 M HN 0.916 nan 8.290 nan 0.000 0.479 488 G N 0.147 109.029 108.800 0.137 0.000 2.663 488 G HA2 0.850 4.809 3.960 -0.002 0.000 0.299 488 G HA3 0.850 4.809 3.960 -0.002 0.000 0.299 488 G C -2.371 172.651 174.900 0.205 0.000 1.372 488 G CA -0.623 44.572 45.100 0.160 0.000 0.781 488 G HN 0.855 nan 8.290 nan 0.000 0.491 489 A N -0.630 122.314 122.820 0.207 0.000 2.422 489 A HA 0.703 5.022 4.320 -0.002 0.000 0.302 489 A C -0.604 177.107 177.584 0.211 0.000 1.041 489 A CA -0.494 51.700 52.037 0.261 0.000 0.708 489 A CB 1.818 20.936 19.000 0.197 0.000 1.257 489 A HN 1.288 nan 8.150 nan 0.000 0.414 490 V N 3.121 123.171 119.914 0.228 0.000 2.521 490 V HA 0.184 4.303 4.120 -0.002 0.000 0.286 490 V C 1.343 177.535 176.094 0.164 0.000 1.034 490 V CA 0.873 63.286 62.300 0.189 0.000 1.045 490 V CB 0.978 32.903 31.823 0.169 0.000 0.974 490 V HN 1.158 nan 8.190 nan 0.000 0.480 491 V N 1.724 121.741 119.914 0.172 0.000 3.645 491 V HA 0.446 4.565 4.120 -0.002 0.000 0.275 491 V C 0.510 176.702 176.094 0.163 0.000 1.356 491 V CA 0.742 63.119 62.300 0.127 0.000 1.051 491 V CB 0.111 31.998 31.823 0.108 0.000 0.828 491 V HN 0.879 nan 8.190 nan 0.000 0.441 492 S N -1.275 114.579 115.700 0.257 0.000 2.661 492 S HA 0.408 4.877 4.470 -0.002 0.000 0.268 492 S C 0.204 175.003 174.600 0.332 0.000 1.162 492 S CA -0.025 58.369 58.200 0.323 0.000 0.817 492 S CB 1.397 64.784 63.200 0.311 0.000 1.141 492 S HN 0.126 nan 8.310 nan 0.000 0.477 493 E N -0.318 120.004 120.200 0.204 0.000 2.204 493 E HA -0.076 4.273 4.350 -0.002 0.000 0.195 493 E C 0.617 177.139 176.600 -0.129 0.000 0.990 493 E CA 1.619 57.977 56.400 -0.070 0.000 0.821 493 E CB -0.238 29.258 29.700 -0.340 0.000 0.750 493 E HN 0.649 nan 8.360 nan 0.000 0.477 494 Y N -1.842 118.481 120.300 0.039 0.000 2.462 494 Y HA 0.172 4.720 4.550 -0.002 0.000 0.253 494 Y C 0.141 175.829 175.900 -0.354 0.000 1.095 494 Y CA -0.539 57.457 58.100 -0.172 0.000 1.283 494 Y CB 0.799 39.096 38.460 -0.271 0.000 1.138 494 Y HN -0.138 nan 8.280 nan 0.000 0.522 495 F N -0.352 119.701 119.950 0.171 0.000 2.508 495 F HA 0.561 5.087 4.527 -0.002 0.000 0.325 495 F C -0.500 175.355 175.800 0.092 0.000 1.090 495 F CA -1.345 56.717 58.000 0.102 0.000 0.945 495 F CB 1.548 40.583 39.000 0.058 0.000 1.156 495 F HN -0.546 nan 8.300 nan 0.000 0.463 496 V N 4.247 124.322 119.914 0.269 0.000 2.487 496 V HA 0.376 4.494 4.120 -0.002 0.000 0.298 496 V C -0.894 175.327 176.094 0.212 0.000 1.028 496 V CA -0.758 61.665 62.300 0.203 0.000 0.860 496 V CB 1.843 33.754 31.823 0.147 0.000 0.991 496 V HN 0.530 nan 8.190 nan 0.000 0.427 497 L N 5.188 126.527 121.223 0.193 0.000 2.292 497 L HA 0.843 5.182 4.340 -0.002 0.000 0.284 497 L C 0.073 177.055 176.870 0.186 0.000 1.065 497 L CA 1.228 56.184 54.840 0.192 0.000 0.806 497 L CB 1.607 43.766 42.059 0.166 0.000 1.175 497 L HN 0.846 nan 8.230 nan 0.000 0.431 498 T N 2.969 117.642 114.554 0.197 0.000 2.626 498 T HA 0.803 5.152 4.350 -0.002 0.000 0.299 498 T C -1.323 173.458 174.700 0.136 0.000 1.181 498 T CA -0.054 62.143 62.100 0.161 0.000 1.053 498 T CB 0.956 69.930 68.868 0.177 0.000 1.566 498 T HN 0.885 nan 8.240 nan 0.000 0.486 499 A N 0.386 123.234 122.820 0.046 0.000 2.304 499 A HA 0.754 5.073 4.320 -0.002 0.000 0.301 499 A C 1.420 178.961 177.584 -0.072 0.000 1.132 499 A CA 0.256 52.291 52.037 -0.005 0.000 0.819 499 A CB 0.430 19.398 19.000 -0.052 0.000 1.094 499 A HN 1.175 nan 8.150 nan 0.000 0.492 500 A N 1.055 123.818 122.820 -0.095 0.000 1.930 500 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 500 A C 1.765 179.308 177.584 -0.067 0.000 1.175 500 A CA 1.696 53.642 52.037 -0.152 0.000 0.627 500 A CB -1.022 17.512 19.000 -0.776 0.000 0.815 500 A HN 1.093 nan 8.150 nan 0.000 0.443 501 H N -1.499 117.549 119.070 -0.038 0.000 2.560 501 H HA -0.074 4.481 4.556 -0.001 0.000 0.283 501 H C 1.652 177.038 175.328 0.097 0.000 1.028 501 H CA 1.292 57.462 56.048 0.203 0.000 1.221 501 H CB -0.912 29.107 29.762 0.428 0.000 1.363 501 H HN 0.415 nan 8.280 nan 0.000 0.594 502 c N 0.501 118.789 118.600 -0.520 0.000 2.456 502 c HA 0.124 4.693 4.570 -0.002 0.000 0.279 502 c C 0.654 174.304 174.090 -0.735 0.000 1.427 502 c CA 0.180 56.078 56.329 -0.718 0.000 1.778 502 c CB -1.331 40.542 42.510 -1.062 0.000 1.842 502 c HN 0.349 nan 8.230 nan 0.000 0.531 503 F N -1.362 118.676 119.950 0.146 0.000 2.631 503 F HA 0.554 5.080 4.527 -0.002 0.000 0.328 503 F C 0.206 176.205 175.800 0.332 0.000 1.067 503 F CA -0.646 57.502 58.000 0.247 0.000 0.969 503 F CB 1.012 40.176 39.000 0.274 0.000 1.332 503 F HN -0.336 nan 8.300 nan 0.000 0.490 504 T N -1.016 113.824 114.554 0.477 0.000 2.901 504 T HA 0.556 4.904 4.350 -0.002 0.000 0.293 504 T C 0.648 175.465 174.700 0.195 0.000 1.084 504 T CA -0.179 62.073 62.100 0.253 0.000 1.008 504 T CB 1.572 70.540 68.868 0.166 0.000 1.170 504 T HN 0.659 nan 8.240 nan 0.000 0.509 505 V N 1.606 121.538 119.914 0.031 0.000 2.867 505 V HA 0.032 4.151 4.120 -0.002 0.000 0.260 505 V C 1.897 178.031 176.094 0.066 0.000 1.099 505 V CA 2.329 64.638 62.300 0.014 0.000 1.122 505 V CB -0.486 31.305 31.823 -0.053 0.000 0.708 505 V HN 0.831 nan 8.190 nan 0.000 0.490 506 D N 0.121 120.565 120.400 0.074 0.000 2.323 506 D HA 0.023 4.662 4.640 -0.002 0.000 0.209 506 D C 0.203 176.546 176.300 0.071 0.000 0.973 506 D CA 0.267 54.306 54.000 0.065 0.000 0.874 506 D CB 0.003 40.838 40.800 0.058 0.000 0.930 506 D HN 0.586 nan 8.370 nan 0.000 0.521 507 D N 1.862 122.327 120.400 0.108 0.000 2.417 507 D HA 0.034 4.673 4.640 -0.002 0.000 0.250 507 D C 0.569 176.883 176.300 0.023 0.000 1.166 507 D CA 0.340 54.392 54.000 0.086 0.000 0.881 507 D CB 1.003 41.915 40.800 0.187 0.000 1.164 507 D HN -0.185 nan 8.370 nan 0.000 0.467 508 K N 2.373 122.718 120.400 -0.091 0.000 2.118 508 K HA 0.108 4.426 4.320 -0.002 0.000 0.267 508 K C 1.072 177.528 176.600 -0.240 0.000 0.991 508 K CA -0.519 55.664 56.287 -0.173 0.000 0.916 508 K CB 1.269 33.592 32.500 -0.296 0.000 1.041 508 K HN 0.200 nan 8.250 nan 0.000 0.455 509 E N 1.180 121.316 120.200 -0.106 0.000 2.086 509 E HA -0.249 4.100 4.350 -0.002 0.000 0.205 509 E C 1.595 178.154 176.600 -0.068 0.000 1.027 509 E CA 1.908 58.270 56.400 -0.064 0.000 0.830 509 E CB -0.340 29.365 29.700 0.009 0.000 0.751 509 E HN 0.633 nan 8.360 nan 0.000 0.456 510 H N -0.628 118.442 119.070 -0.001 0.000 2.543 510 H HA 0.084 4.639 4.556 -0.002 0.000 0.286 510 H C 1.372 176.701 175.328 0.003 0.000 1.037 510 H CA 1.431 57.478 56.048 -0.001 0.000 1.250 510 H CB -0.300 29.462 29.762 -0.000 0.000 1.373 510 H HN 0.230 nan 8.280 nan 0.000 0.580 511 S N 0.336 115.846 115.700 -0.316 0.000 2.575 511 S HA 0.210 4.679 4.470 -0.002 0.000 0.215 511 S C 0.743 175.307 174.600 -0.059 0.000 0.966 511 S CA -0.523 57.574 58.200 -0.171 0.000 0.911 511 S CB -0.268 62.803 63.200 -0.216 0.000 0.780 511 S HN 0.264 nan 8.310 nan 0.000 0.514 512 I N 2.289 122.843 120.570 -0.027 0.000 2.362 512 I HA 0.487 4.656 4.170 -0.002 0.000 0.289 512 I C -0.496 175.642 176.117 0.034 0.000 0.994 512 I CA -0.660 60.668 61.300 0.045 0.000 1.158 512 I CB 1.405 39.433 38.000 0.047 0.000 1.315 512 I HN -0.075 nan 8.210 nan 0.000 0.451 513 K N 5.726 126.156 120.400 0.050 0.000 2.371 513 K HA 0.701 5.020 4.320 -0.002 0.000 0.251 513 K C -1.030 175.601 176.600 0.051 0.000 0.934 513 K CA -0.797 55.512 56.287 0.037 0.000 0.798 513 K CB 2.994 35.509 32.500 0.024 0.000 1.204 513 K HN 0.241 nan 8.250 nan 0.000 0.427 514 V N 0.589 120.526 119.914 0.038 0.000 2.628 514 V HA 0.501 4.620 4.120 -0.002 0.000 0.306 514 V C -0.221 175.887 176.094 0.024 0.000 1.045 514 V CA -0.801 61.525 62.300 0.044 0.000 0.905 514 V CB 1.926 33.775 31.823 0.044 0.000 0.997 514 V HN 0.790 nan 8.190 nan 0.000 0.436 515 S N 3.378 119.094 115.700 0.027 0.000 2.561 515 S HA 0.871 5.339 4.470 -0.002 0.000 0.303 515 S C -0.869 173.733 174.600 0.003 0.000 1.110 515 S CA -0.393 57.810 58.200 0.005 0.000 1.034 515 S CB 1.400 64.606 63.200 0.009 0.000 1.010 515 S HN 1.233 nan 8.310 nan 0.000 0.482 516 V N 1.402 121.299 119.914 -0.029 0.000 3.159 516 V HA 0.931 5.049 4.120 -0.002 0.000 0.308 516 V C 0.964 176.993 176.094 -0.110 0.000 1.190 516 V CA -0.213 62.065 62.300 -0.037 0.000 1.037 516 V CB 0.691 32.506 31.823 -0.012 0.000 1.060 516 V HN 1.680 nan 8.190 nan 0.000 0.437 517 G N 0.093 108.823 108.800 -0.118 0.000 2.200 517 G HA2 0.062 4.021 3.960 -0.002 0.000 0.267 517 G HA3 0.062 4.021 3.960 -0.002 0.000 0.267 517 G C 1.698 176.302 174.900 -0.493 0.000 0.993 517 G CA 1.289 46.261 45.100 -0.212 0.000 0.701 517 G HN 2.977 nan 8.290 nan 0.000 0.524 518 G N -1.222 107.110 108.800 -0.780 0.000 2.143 518 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.248 518 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.248 518 G C 0.149 174.657 174.900 -0.653 0.000 0.991 518 G CA 0.977 45.178 45.100 -1.498 0.000 0.689 518 G HN 1.050 nan 8.290 nan 0.000 0.522 519 E N -0.381 119.595 120.200 -0.374 0.000 2.366 519 E HA 0.367 4.716 4.350 -0.002 0.000 0.266 519 E C 1.217 177.718 176.600 -0.165 0.000 1.051 519 E CA -0.039 56.227 56.400 -0.223 0.000 0.884 519 E CB 1.048 30.656 29.700 -0.153 0.000 1.006 519 E HN 0.272 nan 8.360 nan 0.000 0.417 520 K N 2.524 122.853 120.400 -0.118 0.000 2.103 520 K HA -0.089 4.230 4.320 -0.002 0.000 0.204 520 K C 0.796 177.363 176.600 -0.055 0.000 1.052 520 K CA 0.571 56.812 56.287 -0.077 0.000 0.945 520 K CB 0.163 32.629 32.500 -0.058 0.000 0.722 520 K HN 0.435 nan 8.250 nan 0.000 0.443 521 R N 0.797 121.264 120.500 -0.055 0.000 2.774 521 R HA 0.092 4.431 4.340 -0.002 0.000 0.269 521 R C -0.689 175.591 176.300 -0.034 0.000 1.068 521 R CA -0.315 55.762 56.100 -0.039 0.000 1.180 521 R CB 0.332 30.609 30.300 -0.039 0.000 1.077 521 R HN -0.100 nan 8.270 nan 0.000 0.513 522 D N 0.496 120.884 120.400 -0.019 0.000 2.326 522 D HA 0.409 5.047 4.640 -0.002 0.000 0.248 522 D C -0.448 175.846 176.300 -0.011 0.000 1.001 522 D CA -0.535 53.459 54.000 -0.010 0.000 0.961 522 D CB 1.473 42.274 40.800 0.002 0.000 1.183 522 D HN 0.358 nan 8.370 nan 0.000 0.502 523 L N 0.917 122.137 121.223 -0.005 0.000 2.329 523 L HA 0.394 4.733 4.340 -0.002 0.000 0.279 523 L C 0.490 177.359 176.870 -0.002 0.000 1.014 523 L CA -0.767 54.069 54.840 -0.008 0.000 0.814 523 L CB 1.629 43.682 42.059 -0.010 0.000 1.257 523 L HN 0.142 nan 8.230 nan 0.000 0.424 524 E N 2.790 122.988 120.200 -0.004 0.000 2.313 524 E HA 0.437 4.786 4.350 -0.002 0.000 0.272 524 E C -0.662 175.929 176.600 -0.016 0.000 1.038 524 E CA -0.511 55.888 56.400 -0.002 0.000 0.863 524 E CB 2.101 31.803 29.700 0.003 0.000 1.060 524 E HN 0.446 nan 8.360 nan 0.000 0.402 525 I N -1.182 119.372 120.570 -0.027 0.000 2.707 525 I HA 0.326 4.495 4.170 -0.002 0.000 0.309 525 I C 0.846 176.924 176.117 -0.065 0.000 1.001 525 I CA -0.535 60.729 61.300 -0.060 0.000 1.129 525 I CB 1.810 39.756 38.000 -0.090 0.000 1.308 525 I HN 0.636 nan 8.210 nan 0.000 0.466 526 E N 3.163 123.305 120.200 -0.098 0.000 2.075 526 E HA 0.150 4.499 4.350 -0.002 0.000 0.190 526 E C -0.112 176.435 176.600 -0.089 0.000 0.969 526 E CA 0.559 56.903 56.400 -0.093 0.000 0.815 526 E CB 0.928 30.546 29.700 -0.137 0.000 0.776 526 E HN 0.558 nan 8.360 nan 0.000 0.457 527 V N -0.025 119.818 119.914 -0.119 0.000 3.282 527 V HA 0.325 4.443 4.120 -0.002 0.000 0.295 527 V C -1.796 174.197 176.094 -0.169 0.000 1.451 527 V CA -0.886 61.348 62.300 -0.110 0.000 1.062 527 V CB 2.253 34.042 31.823 -0.057 0.000 1.128 527 V HN -0.042 nan 8.190 nan 0.000 0.456 528 V N 4.743 124.523 119.914 -0.223 0.000 2.384 528 V HA 0.519 4.638 4.120 -0.002 0.000 0.287 528 V C -0.317 175.606 176.094 -0.285 0.000 1.020 528 V CA -0.451 61.600 62.300 -0.415 0.000 0.850 528 V CB 1.436 32.752 31.823 -0.844 0.000 0.987 528 V HN 0.636 nan 8.190 nan 0.000 0.436 529 L N 5.902 127.038 121.223 -0.145 0.000 2.272 529 L HA 0.510 4.849 4.340 -0.002 0.000 0.284 529 L C -0.574 176.388 176.870 0.154 0.000 1.045 529 L CA -0.131 54.760 54.840 0.085 0.000 0.842 529 L CB 0.363 42.535 42.059 0.189 0.000 1.224 529 L HN 0.449 nan 8.230 nan 0.000 0.430 530 F N 0.594 120.656 119.950 0.187 0.000 2.389 530 F HA 0.180 4.706 4.527 -0.002 0.000 0.337 530 F C 1.010 176.838 175.800 0.046 0.000 1.112 530 F CA -0.365 57.711 58.000 0.125 0.000 1.192 530 F CB 0.302 39.371 39.000 0.115 0.000 1.185 530 F HN 0.405 nan 8.300 nan 0.000 0.552 531 H N 5.057 124.016 119.070 -0.186 0.000 2.964 531 H HA 0.052 4.607 4.556 -0.001 0.000 0.328 531 H C -1.419 173.769 175.328 -0.233 0.000 1.030 531 H CA -1.151 54.444 56.048 -0.755 0.000 1.445 531 H CB 0.957 30.165 29.762 -0.924 0.000 1.449 531 H HN 0.262 nan 8.280 nan 0.000 0.581 532 P HA -0.175 nan 4.420 nan 0.000 0.219 532 P C 0.233 177.532 177.300 -0.002 0.000 1.146 532 P CA 1.353 64.405 63.100 -0.081 0.000 0.808 532 P CB 0.395 32.012 31.700 -0.139 0.000 0.779 533 N N -1.965 116.787 118.700 0.087 0.000 2.412 533 N HA -0.026 4.713 4.740 -0.002 0.000 0.184 533 N C 0.328 175.848 175.510 0.017 0.000 1.101 533 N CA -0.106 52.883 53.050 -0.101 0.000 0.881 533 N CB -0.698 37.369 38.487 -0.701 0.000 0.969 533 N HN 0.222 nan 8.380 nan 0.000 0.459 534 Y N 1.630 121.927 120.300 -0.004 0.000 2.442 534 Y HA 0.301 4.850 4.550 -0.002 0.000 0.330 534 Y C -0.323 175.574 175.900 -0.006 0.000 1.129 534 Y CA -0.320 57.785 58.100 0.009 0.000 1.365 534 Y CB 0.261 38.760 38.460 0.066 0.000 1.233 534 Y HN -0.069 nan 8.280 nan 0.000 0.529 535 N N 7.066 125.380 118.700 -0.644 0.000 2.747 535 N HA 0.053 4.792 4.740 -0.002 0.000 0.262 535 N C -0.105 175.091 175.510 -0.524 0.000 1.261 535 N CA -0.334 52.411 53.050 -0.508 0.000 0.809 535 N CB 0.374 38.766 38.487 -0.158 0.000 1.450 535 N HN 0.961 nan 8.380 nan 0.000 0.560 536 I N 1.813 121.934 120.570 -0.748 0.000 2.700 536 I HA -0.064 4.105 4.170 -0.002 0.000 0.261 536 I C 0.335 176.318 176.117 -0.224 0.000 1.219 536 I CA 0.937 61.949 61.300 -0.480 0.000 1.463 536 I CB 0.277 38.047 38.000 -0.384 0.000 1.092 536 I HN 0.362 nan 8.210 nan 0.000 0.452 537 N N 0.262 118.855 118.700 -0.179 0.000 2.204 537 N HA 0.133 4.872 4.740 -0.002 0.000 0.219 537 N C 1.423 176.870 175.510 -0.104 0.000 1.151 537 N CA 0.528 53.505 53.050 -0.121 0.000 0.867 537 N CB 0.810 39.233 38.487 -0.108 0.000 1.043 537 N HN 0.326 nan 8.380 nan 0.000 0.516 538 G N 0.506 109.268 108.800 -0.064 0.000 2.598 538 G HA2 -0.124 3.834 3.960 -0.002 0.000 0.215 538 G HA3 -0.124 3.834 3.960 -0.002 0.000 0.215 538 G C 1.287 176.061 174.900 -0.210 0.000 1.131 538 G CA 0.553 45.613 45.100 -0.067 0.000 0.785 538 G HN 0.040 nan 8.290 nan 0.000 0.539 539 K N 0.029 120.227 120.400 -0.335 0.000 2.592 539 K HA 0.207 4.526 4.320 -0.002 0.000 0.203 539 K C 1.346 177.753 176.600 -0.320 0.000 1.070 539 K CA -0.237 55.767 56.287 -0.472 0.000 1.062 539 K CB 0.636 32.558 32.500 -0.964 0.000 0.814 539 K HN 0.192 nan 8.250 nan 0.000 0.502 540 K N 1.158 121.429 120.400 -0.215 0.000 2.113 540 K HA -0.197 4.121 4.320 -0.002 0.000 0.208 540 K C 1.705 178.211 176.600 -0.156 0.000 1.047 540 K CA 1.435 57.624 56.287 -0.164 0.000 0.928 540 K CB 0.166 32.596 32.500 -0.117 0.000 0.716 540 K HN 0.226 nan 8.250 nan 0.000 0.446 541 E N 0.424 120.533 120.200 -0.151 0.000 2.160 541 E HA -0.160 4.189 4.350 -0.002 0.000 0.195 541 E C 1.376 177.889 176.600 -0.145 0.000 0.991 541 E CA 0.952 57.275 56.400 -0.129 0.000 0.810 541 E CB 0.029 29.659 29.700 -0.117 0.000 0.742 541 E HN 0.336 nan 8.360 nan 0.000 0.466 542 A N -0.270 122.434 122.820 -0.193 0.000 2.259 542 A HA 0.275 4.594 4.320 -0.002 0.000 0.208 542 A C 1.363 178.818 177.584 -0.214 0.000 1.201 542 A CA 0.743 52.658 52.037 -0.203 0.000 0.824 542 A CB -0.314 18.533 19.000 -0.255 0.000 0.838 542 A HN 0.379 nan 8.150 nan 0.000 0.485 543 G N -0.649 108.034 108.800 -0.196 0.000 2.149 543 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.235 543 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.235 543 G C -0.066 174.679 174.900 -0.257 0.000 1.018 543 G CA 0.248 45.236 45.100 -0.187 0.000 0.728 543 G HN 0.556 nan 8.290 nan 0.000 0.508 544 I N 0.209 120.602 120.570 -0.294 0.000 2.460 544 I HA 0.225 4.394 4.170 -0.002 0.000 0.277 544 I C -1.206 174.801 176.117 -0.184 0.000 1.057 544 I CA -2.449 58.634 61.300 -0.362 0.000 1.179 544 I CB 1.848 39.561 38.000 -0.478 0.000 1.329 544 I HN -0.136 nan 8.210 nan 0.000 0.478 545 P HA -0.149 nan 4.420 nan 0.000 0.215 545 P C -0.256 177.017 177.300 -0.045 0.000 1.157 545 P CA 1.498 64.579 63.100 -0.032 0.000 0.874 545 P CB 0.230 31.945 31.700 0.026 0.000 0.790 546 E N -0.815 119.381 120.200 -0.007 0.000 2.182 546 E HA 0.252 4.600 4.350 -0.002 0.000 0.258 546 E C -1.139 175.355 176.600 -0.177 0.000 0.879 546 E CA -0.774 55.529 56.400 -0.163 0.000 0.754 546 E CB 1.216 30.811 29.700 -0.176 0.000 1.162 546 E HN -0.019 nan 8.360 nan 0.000 0.419 547 F N 2.650 122.345 119.950 -0.425 0.000 2.371 547 F HA 0.239 4.765 4.527 -0.002 0.000 0.363 547 F C -0.252 175.351 175.800 -0.328 0.000 1.122 547 F CA -1.275 56.544 58.000 -0.303 0.000 1.129 547 F CB 0.202 39.071 39.000 -0.219 0.000 1.173 547 F HN 0.347 nan 8.300 nan 0.000 0.489 548 Y N 1.933 122.154 120.300 -0.131 0.000 2.532 548 Y HA 0.105 4.653 4.550 -0.003 0.000 0.283 548 Y C 0.774 176.723 175.900 0.082 0.000 1.181 548 Y CA -0.500 57.641 58.100 0.068 0.000 1.256 548 Y CB -0.475 38.068 38.460 0.138 0.000 1.112 548 Y HN 0.427 nan 8.280 nan 0.000 0.521 549 D N -0.188 119.934 120.400 -0.463 0.000 2.455 549 D HA -0.132 4.507 4.640 -0.002 0.000 0.241 549 D C -0.103 176.068 176.300 -0.214 0.000 1.138 549 D CA 0.682 54.375 54.000 -0.512 0.000 0.877 549 D CB 0.211 40.451 40.800 -0.933 0.000 1.187 549 D HN 0.311 nan 8.370 nan 0.000 0.451 550 Y N 0.436 120.523 120.300 -0.354 0.000 3.389 550 Y HA -0.267 4.282 4.550 -0.002 0.000 0.213 550 Y C 0.421 176.203 175.900 -0.196 0.000 1.272 550 Y CA 0.567 58.402 58.100 -0.442 0.000 1.444 550 Y CB -1.367 36.698 38.460 -0.659 0.000 1.445 550 Y HN 0.403 nan 8.280 nan 0.000 0.583 551 D N 1.572 121.999 120.400 0.045 0.000 2.671 551 D HA 0.360 4.999 4.640 -0.002 0.000 0.228 551 D C -0.251 176.061 176.300 0.020 0.000 1.102 551 D CA 0.326 54.396 54.000 0.118 0.000 1.044 551 D CB -0.415 40.642 40.800 0.427 0.000 1.113 551 D HN 0.192 nan 8.370 nan 0.000 0.480 552 V N -1.196 118.669 119.914 -0.081 0.000 3.007 552 V HA 1.011 5.130 4.120 -0.002 0.000 0.311 552 V C -0.618 175.468 176.094 -0.013 0.000 1.120 552 V CA -1.184 61.114 62.300 -0.004 0.000 0.980 552 V CB 1.504 33.358 31.823 0.051 0.000 1.033 552 V HN 0.255 nan 8.190 nan 0.000 0.429 553 A N 2.843 125.789 122.820 0.211 0.000 2.589 553 A HA 0.863 5.181 4.320 -0.002 0.000 0.296 553 A C -1.566 176.228 177.584 0.349 0.000 1.062 553 A CA -0.598 51.593 52.037 0.256 0.000 0.686 553 A CB 1.757 20.723 19.000 -0.057 0.000 1.282 553 A HN 1.033 nan 8.150 nan 0.000 0.404 554 L N 2.272 123.692 121.223 0.328 0.000 2.305 554 L HA 0.520 4.858 4.340 -0.002 0.000 0.284 554 L C -0.747 176.223 176.870 0.166 0.000 1.013 554 L CA -0.368 54.611 54.840 0.231 0.000 0.819 554 L CB 1.544 43.648 42.059 0.075 0.000 1.227 554 L HN 0.615 nan 8.230 nan 0.000 0.417 555 I N 4.055 124.708 120.570 0.137 0.000 2.304 555 I HA 0.218 4.386 4.170 -0.002 0.000 0.291 555 I C 0.181 176.252 176.117 -0.076 0.000 1.018 555 I CA -0.348 60.938 61.300 -0.024 0.000 1.260 555 I CB 1.116 39.092 38.000 -0.040 0.000 1.390 555 I HN 0.513 nan 8.210 nan 0.000 0.475 556 K N 7.392 127.648 120.400 -0.239 0.000 2.227 556 K HA 0.497 4.816 4.320 -0.002 0.000 0.280 556 K C -0.730 175.674 176.600 -0.327 0.000 1.041 556 K CA -0.531 55.375 56.287 -0.636 0.000 0.905 556 K CB 0.857 32.955 32.500 -0.670 0.000 1.068 556 K HN 0.538 nan 8.250 nan 0.000 0.470 557 L N 4.160 125.241 121.223 -0.237 0.000 2.418 557 L HA 0.198 4.537 4.340 -0.002 0.000 0.265 557 L C 1.479 178.347 176.870 -0.004 0.000 1.143 557 L CA -0.321 54.479 54.840 -0.067 0.000 0.809 557 L CB 0.927 42.980 42.059 -0.011 0.000 1.124 557 L HN 0.744 nan 8.230 nan 0.000 0.456 558 K N 0.880 121.279 120.400 -0.001 0.000 2.025 558 K HA -0.012 4.307 4.320 -0.002 0.000 0.207 558 K C 0.393 177.056 176.600 0.105 0.000 1.049 558 K CA 0.980 57.276 56.287 0.015 0.000 0.933 558 K CB 0.258 32.756 32.500 -0.002 0.000 0.714 558 K HN 0.527 nan 8.250 nan 0.000 0.438 559 N N 1.151 119.892 118.700 0.069 0.000 2.456 559 N HA 0.084 4.823 4.740 -0.002 0.000 0.296 559 N C -1.136 174.321 175.510 -0.088 0.000 1.102 559 N CA -0.337 52.732 53.050 0.033 0.000 0.924 559 N CB 1.664 40.137 38.487 -0.023 0.000 1.186 559 N HN 0.027 nan 8.380 nan 0.000 0.492 560 K N 1.450 121.665 120.400 -0.308 0.000 2.298 560 K HA 0.270 4.589 4.320 -0.002 0.000 0.280 560 K C -0.243 176.138 176.600 -0.365 0.000 1.032 560 K CA -0.324 55.546 56.287 -0.695 0.000 0.958 560 K CB 0.561 32.561 32.500 -0.833 0.000 0.978 560 K HN 0.400 nan 8.250 nan 0.000 0.472 561 L N 3.349 124.379 121.223 -0.323 0.000 2.421 561 L HA 0.313 4.652 4.340 -0.002 0.000 0.263 561 L C -0.248 176.473 176.870 -0.250 0.000 1.122 561 L CA -0.613 54.118 54.840 -0.183 0.000 0.804 561 L CB 0.876 42.906 42.059 -0.049 0.000 1.150 561 L HN 0.487 nan 8.230 nan 0.000 0.457 562 K N 1.001 121.307 120.400 -0.158 0.000 2.292 562 K HA 0.416 4.734 4.320 -0.002 0.000 0.257 562 K C -1.252 175.342 176.600 -0.009 0.000 0.940 562 K CA -0.326 55.853 56.287 -0.180 0.000 0.811 562 K CB 1.202 33.632 32.500 -0.117 0.000 1.120 562 K HN 0.233 nan 8.250 nan 0.000 0.428 563 Y N 0.988 121.263 120.300 -0.042 0.000 2.402 563 Y HA 0.424 4.973 4.550 -0.002 0.000 0.333 563 Y C 1.252 177.135 175.900 -0.028 0.000 1.076 563 Y CA -0.564 57.521 58.100 -0.025 0.000 1.299 563 Y CB 1.135 39.593 38.460 -0.005 0.000 1.197 563 Y HN 0.712 nan 8.280 nan 0.000 0.517 564 G N 1.612 110.489 108.800 0.128 0.000 2.975 564 G HA2 0.218 4.177 3.960 -0.002 0.000 0.291 564 G HA3 0.218 4.177 3.960 -0.002 0.000 0.291 564 G C -0.470 174.432 174.900 0.003 0.000 1.334 564 G CA -0.641 44.481 45.100 0.036 0.000 0.843 564 G HN 0.442 nan 8.290 nan 0.000 0.548 565 Q N -0.638 119.134 119.800 -0.046 0.000 2.436 565 Q HA 0.065 4.404 4.340 -0.002 0.000 0.209 565 Q C 2.196 178.145 176.000 -0.086 0.000 0.965 565 Q CA 1.808 57.589 55.803 -0.037 0.000 0.910 565 Q CB 0.164 28.805 28.738 -0.160 0.000 0.980 565 Q HN 0.624 nan 8.270 nan 0.000 0.491 566 T N -3.974 110.474 114.554 -0.176 0.000 3.040 566 T HA 0.387 4.735 4.350 -0.002 0.000 0.266 566 T C 0.388 175.001 174.700 -0.144 0.000 1.005 566 T CA -0.208 61.741 62.100 -0.252 0.000 0.906 566 T CB 0.419 69.080 68.868 -0.345 0.000 1.082 566 T HN 0.002 nan 8.240 nan 0.000 0.531 567 I N 1.955 122.480 120.570 -0.076 0.000 2.531 567 I HA 0.510 4.679 4.170 -0.002 0.000 0.283 567 I C -0.904 175.213 176.117 -0.000 0.000 1.083 567 I CA -0.885 60.403 61.300 -0.021 0.000 1.071 567 I CB 1.600 39.613 38.000 0.021 0.000 1.210 567 I HN 0.023 nan 8.210 nan 0.000 0.450 568 R N 6.149 126.604 120.500 -0.075 0.000 2.707 568 R HA 0.557 4.895 4.340 -0.002 0.000 0.272 568 R C -2.982 173.195 176.300 -0.204 0.000 1.011 568 R CA -1.792 54.148 56.100 -0.266 0.000 0.893 568 R CB 2.506 32.722 30.300 -0.140 0.000 1.233 568 R HN 0.189 nan 8.270 nan 0.000 0.464 569 P HA 0.224 nan 4.420 nan 0.000 0.282 569 P C -0.633 176.653 177.300 -0.023 0.000 1.249 569 P CA -0.386 62.623 63.100 -0.151 0.000 0.806 569 P CB 1.335 32.904 31.700 -0.219 0.000 0.984 570 I N 1.776 122.359 120.570 0.021 0.000 2.677 570 I HA 0.219 4.387 4.170 -0.002 0.000 0.305 570 I C -0.053 176.004 176.117 -0.101 0.000 0.988 570 I CA -0.640 60.605 61.300 -0.092 0.000 1.260 570 I CB 0.975 38.777 38.000 -0.330 0.000 1.410 570 I HN 0.351 nan 8.210 nan 0.000 0.523 571 c N 6.415 124.945 118.600 -0.116 0.000 2.601 571 c HA 0.406 4.975 4.570 -0.002 0.000 0.409 571 c C 0.217 174.226 174.090 -0.135 0.000 1.293 571 c CA -0.584 55.676 56.329 -0.114 0.000 2.101 571 c CB -0.201 42.251 42.510 -0.095 0.000 2.639 571 c HN 0.496 nan 8.230 nan 0.000 0.592 572 L N 3.599 124.725 121.223 -0.161 0.000 2.334 572 L HA 0.430 4.769 4.340 -0.002 0.000 0.272 572 L C -2.228 174.511 176.870 -0.219 0.000 1.020 572 L CA -1.786 52.956 54.840 -0.164 0.000 0.812 572 L CB 1.416 43.401 42.059 -0.124 0.000 1.264 572 L HN 0.317 nan 8.230 nan 0.000 0.439 573 P HA 0.005 nan 4.420 nan 0.000 0.267 573 P C -0.305 176.834 177.300 -0.269 0.000 1.200 573 P CA -0.177 62.637 63.100 -0.477 0.000 0.772 573 P CB 0.300 31.242 31.700 -1.263 0.000 0.855 574 c N 0.934 119.453 118.600 -0.135 0.000 4.167 574 c HA -0.098 4.471 4.570 -0.002 0.000 0.302 574 c C 0.827 174.883 174.090 -0.056 0.000 1.384 574 c CA 1.160 57.491 56.329 0.003 0.000 2.041 574 c CB -3.198 39.376 42.510 0.107 0.000 1.303 574 c HN 0.812 nan 8.230 nan 0.000 0.718 575 T N -3.941 110.500 114.554 -0.189 0.000 2.916 575 T HA 0.565 4.914 4.350 -0.002 0.000 0.292 575 T C 0.771 175.370 174.700 -0.168 0.000 1.064 575 T CA -0.498 61.407 62.100 -0.325 0.000 1.011 575 T CB 1.544 70.076 68.868 -0.561 0.000 1.152 575 T HN 0.386 nan 8.240 nan 0.000 0.510 576 E N 0.731 120.845 120.200 -0.143 0.000 2.204 576 E HA -0.013 4.336 4.350 -0.002 0.000 0.194 576 E C 2.203 178.757 176.600 -0.076 0.000 0.989 576 E CA 0.915 57.269 56.400 -0.076 0.000 0.824 576 E CB -0.472 29.197 29.700 -0.052 0.000 0.756 576 E HN 0.878 nan 8.360 nan 0.000 0.477 577 G N 0.953 109.686 108.800 -0.111 0.000 2.418 577 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.217 577 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.217 577 G C 1.656 176.511 174.900 -0.076 0.000 1.158 577 G CA 1.236 46.285 45.100 -0.087 0.000 0.771 577 G HN 0.178 nan 8.290 nan 0.000 0.545 578 T N 0.760 115.256 114.554 -0.097 0.000 2.867 578 T HA -0.069 4.280 4.350 -0.002 0.000 0.268 578 T C 2.656 177.331 174.700 -0.042 0.000 1.057 578 T CA 1.649 63.706 62.100 -0.072 0.000 1.136 578 T CB -0.365 68.452 68.868 -0.084 0.000 0.874 578 T HN 0.281 nan 8.240 nan 0.000 0.466 579 T N 1.805 116.338 114.554 -0.036 0.000 2.708 579 T HA -0.077 4.272 4.350 -0.002 0.000 0.266 579 T C 2.164 176.856 174.700 -0.014 0.000 1.037 579 T CA 1.065 63.156 62.100 -0.015 0.000 1.146 579 T CB -0.142 68.720 68.868 -0.010 0.000 0.865 579 T HN 0.351 nan 8.240 nan 0.000 0.435 580 R N 0.784 121.274 120.500 -0.018 0.000 2.075 580 R HA 0.078 4.417 4.340 -0.002 0.000 0.232 580 R C 2.805 179.099 176.300 -0.010 0.000 1.126 580 R CA 1.155 57.250 56.100 -0.008 0.000 0.963 580 R CB -0.436 29.860 30.300 -0.006 0.000 0.858 580 R HN 0.348 nan 8.270 nan 0.000 0.435 581 A N 0.961 123.768 122.820 -0.022 0.000 1.972 581 A HA -0.104 4.215 4.320 -0.002 0.000 0.219 581 A C 1.947 179.509 177.584 -0.036 0.000 1.169 581 A CA 1.149 53.169 52.037 -0.028 0.000 0.635 581 A CB -0.336 18.642 19.000 -0.038 0.000 0.810 581 A HN 0.204 nan 8.150 nan 0.000 0.446 582 L N -1.957 119.247 121.223 -0.032 0.000 2.591 582 L HA 0.125 4.464 4.340 -0.002 0.000 0.228 582 L C 0.421 177.279 176.870 -0.021 0.000 1.133 582 L CA -0.047 54.772 54.840 -0.035 0.000 0.880 582 L CB -0.107 41.937 42.059 -0.025 0.000 1.033 582 L HN 0.380 nan 8.230 nan 0.000 0.450 583 R N 0.190 120.684 120.500 -0.010 0.000 3.423 583 R HA -0.149 4.190 4.340 -0.002 0.000 0.271 583 R C -0.665 175.639 176.300 0.006 0.000 1.093 583 R CA 0.311 56.413 56.100 0.003 0.000 0.730 583 R CB -2.254 28.050 30.300 0.007 0.000 1.190 583 R HN 0.289 nan 8.270 nan 0.000 0.437 584 L N 0.840 122.066 121.223 0.004 0.000 2.334 584 L HA 0.616 4.955 4.340 -0.002 0.000 0.270 584 L C -1.438 175.437 176.870 0.009 0.000 1.018 584 L CA -2.415 52.430 54.840 0.007 0.000 0.811 584 L CB 0.974 43.038 42.059 0.007 0.000 1.271 584 L HN -0.116 nan 8.230 nan 0.000 0.443 585 P HA 0.098 nan 4.420 nan 0.000 0.272 585 P C -2.281 175.025 177.300 0.010 0.000 1.230 585 P CA -1.276 61.830 63.100 0.011 0.000 0.788 585 P CB 0.165 31.872 31.700 0.011 0.000 0.949 586 P HA -0.113 nan 4.420 nan 0.000 0.228 586 P C 1.052 178.360 177.300 0.013 0.000 1.151 586 P CA 1.397 64.502 63.100 0.010 0.000 0.770 586 P CB -0.505 31.200 31.700 0.009 0.000 0.786 587 T N -4.981 109.581 114.554 0.014 0.000 3.107 587 T HA 0.069 4.417 4.350 -0.002 0.000 0.249 587 T C 0.750 175.463 174.700 0.021 0.000 1.096 587 T CA -0.130 61.980 62.100 0.017 0.000 1.012 587 T CB -1.187 67.690 68.868 0.015 0.000 0.977 587 T HN -0.054 nan 8.240 nan 0.000 0.527 588 T N 4.017 118.584 114.554 0.021 0.000 2.946 588 T HA 0.341 4.690 4.350 -0.002 0.000 0.311 588 T C 0.703 175.424 174.700 0.035 0.000 1.063 588 T CA 0.161 62.276 62.100 0.026 0.000 1.139 588 T CB 0.806 69.689 68.868 0.024 0.000 0.994 588 T HN 0.664 nan 8.240 nan 0.000 0.547 589 T N -1.022 113.557 114.554 0.042 0.000 2.952 589 T HA 0.245 4.594 4.350 -0.002 0.000 0.286 589 T C 1.606 176.354 174.700 0.081 0.000 1.024 589 T CA -0.957 61.176 62.100 0.056 0.000 1.029 589 T CB 0.986 69.883 68.868 0.049 0.000 1.094 589 T HN 0.675 nan 8.240 nan 0.000 0.515 590 c N 0.754 119.417 118.600 0.105 0.000 2.413 590 c HA -0.083 4.486 4.570 -0.002 0.000 0.276 590 c C 2.769 176.957 174.090 0.164 0.000 1.248 590 c CA 1.848 58.278 56.329 0.168 0.000 1.742 590 c CB -1.440 41.178 42.510 0.180 0.000 2.017 590 c HN 1.081 nan 8.230 nan 0.000 0.481 591 Q N 0.552 120.409 119.800 0.095 0.000 2.084 591 Q HA -0.197 4.141 4.340 -0.002 0.000 0.202 591 Q C 2.197 178.208 176.000 0.018 0.000 0.978 591 Q CA 2.045 57.872 55.803 0.041 0.000 0.844 591 Q CB -0.513 28.243 28.738 0.030 0.000 0.898 591 Q HN 0.772 nan 8.270 nan 0.000 0.426 592 Q N -0.520 119.302 119.800 0.036 0.000 2.084 592 Q HA -0.194 4.144 4.340 -0.002 0.000 0.202 592 Q C 2.260 178.280 176.000 0.033 0.000 0.978 592 Q CA 1.530 57.348 55.803 0.025 0.000 0.844 592 Q CB -0.104 28.651 28.738 0.029 0.000 0.898 592 Q HN 0.550 nan 8.270 nan 0.000 0.426 593 Q N 0.661 120.510 119.800 0.081 0.000 2.084 593 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 593 Q C 2.066 178.132 176.000 0.111 0.000 0.978 593 Q CA 1.148 57.030 55.803 0.131 0.000 0.844 593 Q CB -0.062 28.805 28.738 0.215 0.000 0.898 593 Q HN 0.206 nan 8.270 nan 0.000 0.426 594 K N 1.048 121.443 120.400 -0.009 0.000 2.057 594 K HA -0.203 4.115 4.320 -0.002 0.000 0.207 594 K C 1.644 178.075 176.600 -0.281 0.000 1.049 594 K CA 1.522 57.518 56.287 -0.486 0.000 0.931 594 K CB 0.106 32.246 32.500 -0.600 0.000 0.714 594 K HN 0.179 nan 8.250 nan 0.000 0.440 595 E N -0.022 120.097 120.200 -0.135 0.000 2.150 595 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 595 E C 1.882 178.446 176.600 -0.059 0.000 0.985 595 E CA 1.156 57.503 56.400 -0.088 0.000 0.814 595 E CB 0.073 29.744 29.700 -0.048 0.000 0.752 595 E HN 0.300 nan 8.360 nan 0.000 0.466 596 E N 0.901 121.080 120.200 -0.035 0.000 2.051 596 E HA -0.091 4.258 4.350 -0.002 0.000 0.189 596 E C 1.839 178.430 176.600 -0.015 0.000 0.979 596 E CA 0.934 57.324 56.400 -0.017 0.000 0.803 596 E CB -0.029 29.671 29.700 0.001 0.000 0.761 596 E HN 0.180 nan 8.360 nan 0.000 0.451 597 L N -0.538 120.689 121.223 0.005 0.000 2.162 597 L HA 0.114 4.453 4.340 -0.002 0.000 0.205 597 L C 0.858 177.725 176.870 -0.006 0.000 1.086 597 L CA 0.507 55.368 54.840 0.035 0.000 0.778 597 L CB 0.088 42.254 42.059 0.178 0.000 0.928 597 L HN 0.060 nan 8.230 nan 0.000 0.446 598 L N 1.751 122.918 121.223 -0.092 0.000 2.679 598 L HA 0.323 4.662 4.340 -0.002 0.000 0.238 598 L C -2.204 174.609 176.870 -0.096 0.000 1.330 598 L CA -1.576 53.203 54.840 -0.101 0.000 0.935 598 L CB 0.495 42.448 42.059 -0.176 0.000 1.243 598 L HN -0.062 nan 8.230 nan 0.000 0.484 599 P HA 0.034 nan 4.420 nan 0.000 0.272 599 P C -0.147 177.140 177.300 -0.021 0.000 1.240 599 P CA -0.373 62.704 63.100 -0.038 0.000 0.791 599 P CB 1.219 32.907 31.700 -0.020 0.000 0.978 600 A N 1.962 124.774 122.820 -0.014 0.000 2.990 600 A HA 0.289 4.608 4.320 -0.002 0.000 0.282 600 A C 0.688 178.280 177.584 0.014 0.000 1.688 600 A CA 0.126 52.163 52.037 -0.000 0.000 1.391 600 A CB -1.111 17.888 19.000 -0.001 0.000 1.112 600 A HN 0.628 nan 8.150 nan 0.000 0.588 601 Q N -0.240 119.574 119.800 0.025 0.000 2.847 601 Q HA 0.229 4.568 4.340 -0.002 0.000 0.333 601 Q C -1.903 174.136 176.000 0.064 0.000 0.779 601 Q CA -1.096 54.731 55.803 0.040 0.000 0.863 601 Q CB 0.322 29.084 28.738 0.039 0.000 1.346 601 Q HN 0.195 nan 8.270 nan 0.000 0.498 602 D N 1.258 121.715 120.400 0.094 0.000 2.325 602 D HA 0.411 5.050 4.640 -0.002 0.000 0.251 602 D C -0.542 175.877 176.300 0.198 0.000 1.196 602 D CA 0.216 54.314 54.000 0.162 0.000 0.866 602 D CB 0.557 41.469 40.800 0.186 0.000 1.101 602 D HN 0.314 nan 8.370 nan 0.000 0.476 603 I N 2.139 122.797 120.570 0.148 0.000 2.336 603 I HA 0.112 4.281 4.170 -0.002 0.000 0.292 603 I C 0.546 176.623 176.117 -0.067 0.000 0.991 603 I CA -1.048 60.285 61.300 0.057 0.000 1.227 603 I CB 1.204 39.210 38.000 0.010 0.000 1.366 603 I HN -0.027 nan 8.210 nan 0.000 0.466 604 K N 5.943 126.240 120.400 -0.172 0.000 2.416 604 K HA 0.564 4.883 4.320 -0.002 0.000 0.283 604 K C -0.667 175.744 176.600 -0.315 0.000 1.037 604 K CA 0.211 56.202 56.287 -0.493 0.000 0.995 604 K CB 0.587 32.890 32.500 -0.328 0.000 0.938 604 K HN 0.755 nan 8.250 nan 0.000 0.475 605 A N 3.499 126.105 122.820 -0.355 0.000 2.535 605 A HA 0.820 5.139 4.320 -0.002 0.000 0.296 605 A C -1.772 175.720 177.584 -0.153 0.000 1.248 605 A CA -0.548 51.379 52.037 -0.184 0.000 0.686 605 A CB 0.682 19.602 19.000 -0.134 0.000 1.315 605 A HN 0.836 nan 8.150 nan 0.000 0.460 606 L N -2.651 118.536 121.223 -0.061 0.000 2.671 606 L HA 0.988 5.327 4.340 -0.002 0.000 0.259 606 L C -0.876 176.047 176.870 0.088 0.000 1.021 606 L CA -0.680 54.135 54.840 -0.042 0.000 0.871 606 L CB 1.369 43.393 42.059 -0.058 0.000 1.472 606 L HN 1.325 nan 8.230 nan 0.000 0.410 607 F N -0.908 119.042 119.950 -0.000 0.000 2.643 607 F HA 0.966 5.492 4.527 -0.002 0.000 0.314 607 F C -1.319 174.521 175.800 0.067 0.000 1.096 607 F CA -1.355 56.667 58.000 0.038 0.000 0.953 607 F CB 1.470 40.492 39.000 0.036 0.000 1.345 607 F HN 0.359 nan 8.300 nan 0.000 0.468 608 V N 1.589 121.691 119.914 0.313 0.000 2.547 608 V HA 0.688 4.807 4.120 -0.002 0.000 0.299 608 V C -0.456 175.795 176.094 0.260 0.000 1.040 608 V CA -0.476 61.918 62.300 0.157 0.000 0.913 608 V CB 1.306 33.232 31.823 0.172 0.000 0.992 608 V HN 0.939 nan 8.190 nan 0.000 0.449 609 S N 2.591 118.358 115.700 0.113 0.000 2.536 609 S HA 0.676 5.145 4.470 -0.002 0.000 0.287 609 S C -0.354 174.282 174.600 0.060 0.000 1.101 609 S CA -0.011 58.286 58.200 0.162 0.000 0.950 609 S CB 1.734 65.058 63.200 0.206 0.000 1.056 609 S HN 1.041 nan 8.310 nan 0.000 0.481 610 E N 2.496 122.735 120.200 0.064 0.000 2.089 610 E HA 0.395 4.744 4.350 -0.002 0.000 0.284 610 E C -0.615 176.000 176.600 0.026 0.000 1.023 610 E CA -0.599 55.816 56.400 0.026 0.000 0.819 610 E CB 0.512 30.231 29.700 0.032 0.000 1.076 610 E HN 0.728 nan 8.360 nan 0.000 0.396 611 E N 2.007 122.210 120.200 0.004 0.000 2.267 611 E HA 0.462 4.811 4.350 -0.002 0.000 0.241 611 E C -0.112 176.487 176.600 -0.002 0.000 0.950 611 E CA 0.270 56.674 56.400 0.006 0.000 0.776 611 E CB 0.638 30.336 29.700 -0.003 0.000 1.207 611 E HN 0.907 nan 8.360 nan 0.000 0.436 612 E N 1.495 121.699 120.200 0.007 0.000 2.484 612 E HA -0.246 4.103 4.350 -0.002 0.000 0.181 612 E C 0.683 177.283 176.600 0.001 0.000 1.458 612 E CA 1.414 57.818 56.400 0.006 0.000 0.667 612 E CB -2.957 26.744 29.700 0.003 0.000 1.125 612 E HN 0.851 nan 8.360 nan 0.000 0.384 613 K N -4.018 116.386 120.400 0.006 0.000 3.572 613 K HA 0.067 4.386 4.320 -0.002 0.000 0.306 613 K C 1.321 177.904 176.600 -0.028 0.000 1.286 613 K CA 3.291 59.582 56.287 0.006 0.000 1.010 613 K CB -2.869 29.640 32.500 0.015 0.000 1.268 613 K HN 2.610 nan 8.250 nan 0.000 0.438 614 K N 0.314 120.688 120.400 -0.044 0.000 2.207 614 K HA 0.852 5.171 4.320 -0.002 0.000 0.255 614 K C 0.010 176.555 176.600 -0.092 0.000 0.941 614 K CA -0.104 56.132 56.287 -0.086 0.000 0.825 614 K CB 1.247 33.705 32.500 -0.071 0.000 1.119 614 K HN 0.712 nan 8.250 nan 0.000 0.430 615 L N 1.782 122.918 121.223 -0.145 0.000 2.289 615 L HA 0.641 4.979 4.340 -0.002 0.000 0.285 615 L C 0.489 177.285 176.870 -0.123 0.000 1.049 615 L CA -0.824 53.938 54.840 -0.131 0.000 0.804 615 L CB 2.012 43.958 42.059 -0.190 0.000 1.195 615 L HN 0.845 nan 8.230 nan 0.000 0.428 616 T N 3.122 117.617 114.554 -0.098 0.000 2.912 616 T HA 0.454 4.802 4.350 -0.002 0.000 0.299 616 T C -0.487 174.130 174.700 -0.139 0.000 1.052 616 T CA -0.739 61.295 62.100 -0.111 0.000 0.996 616 T CB 1.174 69.984 68.868 -0.097 0.000 1.070 616 T HN 0.545 nan 8.240 nan 0.000 0.465 617 R N 3.189 123.601 120.500 -0.146 0.000 2.340 617 R HA 0.468 4.807 4.340 -0.002 0.000 0.300 617 R C -0.292 175.842 176.300 -0.277 0.000 1.069 617 R CA -0.828 55.162 56.100 -0.182 0.000 0.984 617 R CB 0.632 30.866 30.300 -0.109 0.000 1.003 617 R HN 0.298 nan 8.270 nan 0.000 0.459 618 K N 2.838 122.937 120.400 -0.501 0.000 2.394 618 K HA 0.133 4.452 4.320 -0.002 0.000 0.260 618 K C -0.497 175.842 176.600 -0.435 0.000 0.967 618 K CA -0.482 55.459 56.287 -0.577 0.000 0.855 618 K CB 1.860 33.699 32.500 -1.103 0.000 1.101 618 K HN 0.597 nan 8.250 nan 0.000 0.433 619 E N 2.853 122.914 120.200 -0.232 0.000 2.289 619 E HA 0.279 4.628 4.350 -0.002 0.000 0.278 619 E C -0.386 176.154 176.600 -0.100 0.000 1.032 619 E CA -0.583 55.711 56.400 -0.176 0.000 0.854 619 E CB 0.783 30.390 29.700 -0.154 0.000 1.046 619 E HN 0.355 nan 8.360 nan 0.000 0.409 620 V N 1.742 121.580 119.914 -0.128 0.000 3.167 620 V HA 0.584 4.703 4.120 -0.002 0.000 0.310 620 V C -1.548 174.425 176.094 -0.202 0.000 1.207 620 V CA -0.991 61.316 62.300 0.011 0.000 1.059 620 V CB 1.310 33.218 31.823 0.141 0.000 1.079 620 V HN 0.623 nan 8.190 nan 0.000 0.446 621 Y N 0.329 120.650 120.300 0.036 0.000 2.361 621 Y HA 0.689 5.238 4.550 -0.002 0.000 0.337 621 Y C 0.048 175.961 175.900 0.020 0.000 0.965 621 Y CA -0.800 57.320 58.100 0.034 0.000 1.091 621 Y CB 1.897 40.409 38.460 0.086 0.000 1.182 621 Y HN 0.548 nan 8.280 nan 0.000 0.450 622 I N 5.186 125.811 120.570 0.092 0.000 2.337 622 I HA 0.165 4.333 4.170 -0.002 0.000 0.291 622 I C -0.304 175.866 176.117 0.089 0.000 1.046 622 I CA -0.775 60.560 61.300 0.058 0.000 1.324 622 I CB 0.443 38.453 38.000 0.015 0.000 1.409 622 I HN 0.328 nan 8.210 nan 0.000 0.494 623 K N 5.546 125.989 120.400 0.072 0.000 2.167 623 K HA 0.095 4.413 4.320 -0.002 0.000 0.275 623 K C 0.150 176.786 176.600 0.061 0.000 1.103 623 K CA 0.084 56.411 56.287 0.067 0.000 0.963 623 K CB -0.213 32.315 32.500 0.045 0.000 1.243 623 K HN 0.422 nan 8.250 nan 0.000 0.407 624 N N 0.898 119.633 118.700 0.058 0.000 2.200 624 N HA 0.092 4.830 4.740 -0.002 0.000 0.224 624 N C 0.312 175.845 175.510 0.038 0.000 1.179 624 N CA -0.139 52.940 53.050 0.047 0.000 0.877 624 N CB 0.750 39.257 38.487 0.034 0.000 1.072 624 N HN 0.548 nan 8.380 nan 0.000 0.519 625 G N -0.436 108.389 108.800 0.041 0.000 2.890 625 G HA2 0.115 4.073 3.960 -0.002 0.000 0.189 625 G HA3 0.115 4.073 3.960 -0.002 0.000 0.189 625 G C -0.030 174.889 174.900 0.032 0.000 1.342 625 G CA -0.253 44.866 45.100 0.032 0.000 1.026 625 G HN 0.361 nan 8.290 nan 0.000 0.579 626 D N -1.149 119.267 120.400 0.026 0.000 2.348 626 D HA 0.014 4.653 4.640 -0.002 0.000 0.248 626 D C 1.211 177.527 176.300 0.027 0.000 1.142 626 D CA 0.448 54.464 54.000 0.026 0.000 0.904 626 D CB 0.442 41.253 40.800 0.018 0.000 0.901 626 D HN 0.337 nan 8.370 nan 0.000 0.523 627 K N 0.145 120.563 120.400 0.030 0.000 2.358 627 K HA 0.061 4.380 4.320 -0.002 0.000 0.200 627 K C 1.618 178.244 176.600 0.043 0.000 1.030 627 K CA -0.205 56.099 56.287 0.028 0.000 1.097 627 K CB 0.266 32.777 32.500 0.018 0.000 0.862 627 K HN 0.015 nan 8.250 nan 0.000 0.534 628 K N 0.390 120.821 120.400 0.053 0.000 2.002 628 K HA -0.118 4.200 4.320 -0.002 0.000 0.209 628 K C 1.845 178.499 176.600 0.090 0.000 1.048 628 K CA 1.813 58.143 56.287 0.071 0.000 0.930 628 K CB -0.300 32.245 32.500 0.076 0.000 0.714 628 K HN 0.215 nan 8.250 nan 0.000 0.438 629 G N 0.232 109.081 108.800 0.081 0.000 2.469 629 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.219 629 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.219 629 G C 1.486 176.446 174.900 0.099 0.000 1.150 629 G CA 1.225 46.380 45.100 0.090 0.000 0.763 629 G HN 0.380 nan 8.290 nan 0.000 0.561 630 S N -0.644 115.104 115.700 0.081 0.000 2.382 630 S HA -0.184 4.285 4.470 -0.002 0.000 0.228 630 S C 2.333 176.994 174.600 0.102 0.000 1.027 630 S CA 1.063 59.313 58.200 0.083 0.000 0.991 630 S CB -0.610 62.623 63.200 0.055 0.000 0.823 630 S HN 0.547 nan 8.310 nan 0.000 0.469 631 c N 2.298 120.951 118.600 0.088 0.000 2.462 631 c HA -0.048 4.521 4.570 -0.002 0.000 0.278 631 c C 2.584 176.788 174.090 0.189 0.000 1.253 631 c CA 0.801 57.174 56.329 0.074 0.000 1.713 631 c CB -1.282 41.233 42.510 0.008 0.000 2.049 631 c HN 0.608 nan 8.230 nan 0.000 0.477 632 E N -0.072 120.277 120.200 0.248 0.000 2.110 632 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 632 E C 2.345 179.118 176.600 0.287 0.000 0.988 632 E CA 1.047 57.668 56.400 0.368 0.000 0.804 632 E CB -0.277 29.582 29.700 0.266 0.000 0.745 632 E HN 0.619 nan 8.360 nan 0.000 0.458 633 R N 0.867 121.493 120.500 0.211 0.000 2.152 633 R HA -0.100 4.239 4.340 -0.002 0.000 0.232 633 R C 1.479 177.929 176.300 0.251 0.000 1.117 633 R CA 0.921 57.132 56.100 0.184 0.000 0.981 633 R CB -0.061 30.325 30.300 0.143 0.000 0.870 633 R HN 0.172 nan 8.270 nan 0.000 0.451 634 D N 0.610 121.193 120.400 0.304 0.000 2.403 634 D HA -0.077 4.562 4.640 -0.002 0.000 0.227 634 D C 1.354 177.926 176.300 0.454 0.000 0.995 634 D CA 0.593 54.835 54.000 0.403 0.000 0.928 634 D CB 0.157 41.126 40.800 0.281 0.000 0.887 634 D HN 0.243 nan 8.370 nan 0.000 0.529 635 A N 0.682 123.736 122.820 0.390 0.000 2.172 635 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 635 A C 2.340 180.116 177.584 0.321 0.000 1.154 635 A CA 1.651 53.921 52.037 0.388 0.000 0.701 635 A CB -0.625 18.539 19.000 0.272 0.000 0.789 635 A HN 0.319 nan 8.150 nan 0.000 0.465 636 Q N -1.296 118.615 119.800 0.184 0.000 2.224 636 Q HA -0.163 4.175 4.340 -0.002 0.000 0.203 636 Q C 1.589 177.494 176.000 -0.158 0.000 0.970 636 Q CA 1.609 57.388 55.803 -0.040 0.000 0.865 636 Q CB -1.170 27.416 28.738 -0.254 0.000 0.922 636 Q HN 0.899 nan 8.270 nan 0.000 0.445 637 Y N 0.221 120.536 120.300 0.025 0.000 2.471 637 Y HA 0.545 5.093 4.550 -0.002 0.000 0.286 637 Y C 1.317 177.237 175.900 0.033 0.000 1.188 637 Y CA -0.592 57.476 58.100 -0.052 0.000 1.286 637 Y CB -0.433 37.825 38.460 -0.336 0.000 1.072 637 Y HN 0.435 nan 8.280 nan 0.000 0.517 638 A N 1.073 123.996 122.820 0.172 0.000 2.371 638 A HA 0.372 4.691 4.320 -0.002 0.000 0.257 638 A C -2.376 175.196 177.584 -0.019 0.000 1.089 638 A CA -1.585 50.486 52.037 0.056 0.000 0.794 638 A CB -0.118 18.820 19.000 -0.105 0.000 1.029 638 A HN 0.014 nan 8.150 nan 0.000 0.488 639 P HA 0.229 nan 4.420 nan 0.000 0.262 639 P C 0.979 178.272 177.300 -0.012 0.000 1.199 639 P CA 1.971 65.064 63.100 -0.013 0.000 0.763 639 P CB 0.512 32.206 31.700 -0.010 0.000 0.790 640 G N 2.492 111.328 108.800 0.061 0.000 2.179 640 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.260 640 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.260 640 G C 0.411 175.476 174.900 0.276 0.000 0.977 640 G CA -0.232 44.942 45.100 0.123 0.000 0.641 640 G HN 0.449 nan 8.290 nan 0.000 0.533 641 Y N 1.729 121.994 120.300 -0.060 0.000 2.507 641 Y HA 0.180 4.728 4.550 -0.003 0.000 0.254 641 Y C 2.103 177.949 175.900 -0.090 0.000 1.171 641 Y CA -0.395 57.656 58.100 -0.082 0.000 1.238 641 Y CB 0.061 38.475 38.460 -0.076 0.000 1.148 641 Y HN 0.504 nan 8.280 nan 0.000 0.525 642 D N 0.490 120.922 120.400 0.053 0.000 2.219 642 D HA -0.188 4.451 4.640 -0.002 0.000 0.205 642 D C 1.066 177.332 176.300 -0.057 0.000 0.970 642 D CA 0.960 54.941 54.000 -0.032 0.000 0.851 642 D CB -0.096 40.684 40.800 -0.032 0.000 0.943 642 D HN 0.440 nan 8.370 nan 0.000 0.488 643 K N 0.944 121.311 120.400 -0.056 0.000 2.498 643 K HA 0.266 4.585 4.320 -0.002 0.000 0.207 643 K C -0.235 176.300 176.600 -0.109 0.000 1.033 643 K CA -0.421 55.821 56.287 -0.075 0.000 1.138 643 K CB 0.765 33.227 32.500 -0.064 0.000 0.860 643 K HN -0.162 nan 8.250 nan 0.000 0.490 644 V N 2.464 122.296 119.914 -0.137 0.000 2.479 644 V HA 0.068 4.186 4.120 -0.002 0.000 0.281 644 V C 1.775 177.786 176.094 -0.139 0.000 1.031 644 V CA 0.677 62.863 62.300 -0.191 0.000 1.038 644 V CB 0.456 32.116 31.823 -0.273 0.000 0.981 644 V HN 0.609 nan 8.190 nan 0.000 0.478 645 K N 4.261 124.582 120.400 -0.133 0.000 1.965 645 K HA -0.145 4.173 4.320 -0.002 0.000 0.218 645 K C 0.905 177.454 176.600 -0.085 0.000 1.048 645 K CA 1.972 58.200 56.287 -0.099 0.000 0.960 645 K CB -0.263 32.180 32.500 -0.096 0.000 0.732 645 K HN 0.777 nan 8.250 nan 0.000 0.444 646 D N -0.633 119.713 120.400 -0.091 0.000 2.414 646 D HA 0.264 4.902 4.640 -0.002 0.000 0.232 646 D C 0.500 176.757 176.300 -0.071 0.000 1.070 646 D CA -0.795 53.167 54.000 -0.063 0.000 0.839 646 D CB 1.092 41.863 40.800 -0.048 0.000 1.079 646 D HN 0.079 nan 8.370 nan 0.000 0.521 647 I N 3.334 123.874 120.570 -0.050 0.000 2.399 647 I HA -0.239 3.930 4.170 -0.002 0.000 0.254 647 I C 2.077 178.189 176.117 -0.008 0.000 1.146 647 I CA 1.532 62.809 61.300 -0.038 0.000 1.412 647 I CB -0.229 37.776 38.000 0.009 0.000 1.076 647 I HN 0.493 nan 8.210 nan 0.000 0.432 648 S N -1.210 114.498 115.700 0.013 0.000 2.507 648 S HA -0.168 4.301 4.470 -0.002 0.000 0.235 648 S C 1.917 176.551 174.600 0.056 0.000 0.988 648 S CA 1.022 59.252 58.200 0.049 0.000 0.944 648 S CB -0.552 62.678 63.200 0.051 0.000 0.762 648 S HN 0.657 nan 8.310 nan 0.000 0.526 649 E N 0.706 120.906 120.200 0.000 0.000 2.285 649 E HA -0.047 4.302 4.350 -0.002 0.000 0.194 649 E C 1.969 178.595 176.600 0.043 0.000 0.997 649 E CA 1.024 57.417 56.400 -0.013 0.000 0.845 649 E CB 0.104 29.733 29.700 -0.119 0.000 0.782 649 E HN 0.621 nan 8.360 nan 0.000 0.491 650 V N -1.833 118.077 119.914 -0.006 0.000 2.575 650 V HA 0.093 4.211 4.120 -0.002 0.000 0.242 650 V C 1.077 177.264 176.094 0.155 0.000 1.045 650 V CA 0.176 62.498 62.300 0.037 0.000 1.065 650 V CB 0.443 32.086 31.823 -0.299 0.000 0.717 650 V HN -0.080 nan 8.190 nan 0.000 0.467 651 V N 4.241 124.203 119.914 0.081 0.000 2.258 651 V HA 0.330 4.448 4.120 -0.002 0.000 0.258 651 V C 0.871 177.124 176.094 0.264 0.000 1.121 651 V CA 0.475 62.811 62.300 0.061 0.000 0.942 651 V CB -0.575 31.227 31.823 -0.035 0.000 1.170 651 V HN 0.791 nan 8.190 nan 0.000 0.487 652 T N 2.454 117.284 114.554 0.459 0.000 2.754 652 T HA 0.279 4.628 4.350 -0.002 0.000 0.286 652 T C -1.507 173.347 174.700 0.257 0.000 0.997 652 T CA -1.645 60.644 62.100 0.315 0.000 0.982 652 T CB 1.056 70.060 68.868 0.227 0.000 1.027 652 T HN 0.314 nan 8.240 nan 0.000 0.529 653 P HA 0.073 nan 4.420 nan 0.000 0.228 653 P C 1.143 178.443 177.300 0.000 0.000 1.151 653 P CA 0.431 63.578 63.100 0.077 0.000 0.770 653 P CB 0.050 31.782 31.700 0.053 0.000 0.786 654 R N -1.799 118.607 120.500 -0.156 0.000 2.299 654 R HA 0.157 4.495 4.340 -0.002 0.000 0.197 654 R C 0.268 176.326 176.300 -0.403 0.000 0.971 654 R CA 0.234 56.097 56.100 -0.394 0.000 1.030 654 R CB -0.715 29.097 30.300 -0.814 0.000 0.932 654 R HN 0.205 nan 8.270 nan 0.000 0.477 655 F N -0.433 119.565 119.950 0.080 0.000 2.425 655 F HA 0.433 4.960 4.527 -0.001 0.000 0.331 655 F C 0.345 176.253 175.800 0.180 0.000 1.085 655 F CA -0.935 57.166 58.000 0.168 0.000 1.028 655 F CB 1.087 40.249 39.000 0.270 0.000 1.177 655 F HN -0.285 nan 8.300 nan 0.000 0.487 656 L N 2.024 123.489 121.223 0.403 0.000 2.330 656 L HA 0.577 4.916 4.340 -0.002 0.000 0.271 656 L C -1.009 176.009 176.870 0.246 0.000 1.013 656 L CA -0.794 54.206 54.840 0.267 0.000 0.816 656 L CB 2.068 44.246 42.059 0.200 0.000 1.287 656 L HN 0.631 nan 8.230 nan 0.000 0.435 657 c N 1.459 120.111 118.600 0.087 0.000 2.441 657 c HA 0.841 5.410 4.570 -0.002 0.000 0.318 657 c C 0.260 174.289 174.090 -0.101 0.000 1.222 657 c CA -0.124 56.094 56.329 -0.185 0.000 1.474 657 c CB 1.043 43.422 42.510 -0.219 0.000 2.125 657 c HN 0.929 nan 8.230 nan 0.000 0.479 658 T N 1.929 116.392 114.554 -0.152 0.000 2.831 658 T HA 0.942 5.291 4.350 -0.002 0.000 0.287 658 T C 0.019 174.659 174.700 -0.100 0.000 1.070 658 T CA 0.352 62.437 62.100 -0.024 0.000 1.010 658 T CB 1.166 70.100 68.868 0.111 0.000 1.264 658 T HN 2.501 nan 8.240 nan 0.000 0.532 659 G N -1.431 107.368 108.800 -0.002 0.000 2.663 659 G HA2 0.520 4.479 3.960 -0.002 0.000 0.686 659 G HA3 0.520 4.479 3.960 -0.002 0.000 0.686 659 G C 0.191 175.079 174.900 -0.021 0.000 1.288 659 G CA 0.114 45.200 45.100 -0.023 0.000 0.836 659 G HN 2.801 nan 8.290 nan 0.000 0.584 660 G N -2.628 106.156 108.800 -0.026 0.000 2.422 660 G HA2 0.416 4.375 3.960 -0.002 0.000 0.607 660 G HA3 0.416 4.375 3.960 -0.002 0.000 0.607 660 G C 0.753 175.642 174.900 -0.017 0.000 1.270 660 G CA 1.132 46.213 45.100 -0.032 0.000 0.992 660 G HN 2.394 nan 8.290 nan 0.000 0.499 661 V N -3.280 116.613 119.914 -0.035 0.000 3.528 661 V HA 0.717 4.836 4.120 -0.002 0.000 0.294 661 V C 0.743 176.791 176.094 -0.078 0.000 1.404 661 V CA 1.337 63.611 62.300 -0.042 0.000 1.065 661 V CB 0.477 32.269 31.823 -0.051 0.000 0.904 661 V HN 1.992 nan 8.190 nan 0.000 0.435 662 S N 1.466 117.117 115.700 -0.081 0.000 2.557 662 S HA 0.635 5.104 4.470 -0.002 0.000 0.291 662 S C -1.906 172.620 174.600 -0.123 0.000 1.116 662 S CA -0.898 57.217 58.200 -0.141 0.000 0.992 662 S CB 2.246 65.381 63.200 -0.110 0.000 1.028 662 S HN 0.198 nan 8.310 nan 0.000 0.484 663 P HA 0.092 nan 4.420 nan 0.000 0.229 663 P C -0.622 176.175 177.300 -0.838 0.000 1.160 663 P CA 0.778 63.562 63.100 -0.527 0.000 0.777 663 P CB -0.038 31.314 31.700 -0.580 0.000 0.814 664 Y N -1.158 118.967 120.300 -0.292 0.000 2.609 664 Y HA 0.577 5.126 4.550 -0.002 0.000 0.342 664 Y C 0.180 176.030 175.900 -0.084 0.000 1.058 664 Y CA -1.777 56.206 58.100 -0.195 0.000 1.055 664 Y CB 0.673 38.985 38.460 -0.246 0.000 1.292 664 Y HN -0.257 nan 8.280 nan 0.000 0.476 665 A N 1.605 124.498 122.820 0.122 0.000 2.475 665 A HA 0.277 4.596 4.320 -0.002 0.000 0.293 665 A C -0.804 176.845 177.584 0.110 0.000 1.252 665 A CA -0.234 51.847 52.037 0.073 0.000 0.920 665 A CB -0.931 18.096 19.000 0.045 0.000 1.125 665 A HN 0.605 nan 8.150 nan 0.000 0.528 666 D N 3.596 124.063 120.400 0.112 0.000 2.302 666 D HA 0.419 5.058 4.640 -0.002 0.000 0.248 666 D C -1.830 174.531 176.300 0.103 0.000 1.094 666 D CA -0.785 53.299 54.000 0.140 0.000 0.897 666 D CB 1.000 41.891 40.800 0.151 0.000 1.200 666 D HN 0.386 nan 8.370 nan 0.000 0.429 667 P HA 0.274 nan 4.420 nan 0.000 0.278 667 P C -0.937 176.485 177.300 0.204 0.000 1.258 667 P CA -0.626 62.548 63.100 0.123 0.000 0.811 667 P CB 1.116 32.867 31.700 0.085 0.000 1.063 668 N N -1.061 117.744 118.700 0.175 0.000 2.404 668 N HA 0.391 5.130 4.740 -0.002 0.000 0.297 668 N C -0.348 175.255 175.510 0.155 0.000 1.163 668 N CA -0.481 52.642 53.050 0.120 0.000 0.864 668 N CB 0.850 39.344 38.487 0.013 0.000 1.247 668 N HN 0.398 nan 8.380 nan 0.000 0.510 669 T N -1.808 112.668 114.554 -0.131 0.000 2.913 669 T HA 0.389 4.738 4.350 -0.002 0.000 0.297 669 T C 0.095 174.754 174.700 -0.070 0.000 1.029 669 T CA -0.526 61.399 62.100 -0.291 0.000 1.104 669 T CB 0.063 68.603 68.868 -0.547 0.000 0.964 669 T HN 0.350 nan 8.240 nan 0.000 0.532 670 c N 2.268 120.872 118.600 0.006 0.000 2.349 670 c HA 0.564 5.133 4.570 -0.002 0.000 0.361 670 c C 2.089 176.189 174.090 0.017 0.000 1.189 670 c CA -0.813 55.533 56.329 0.028 0.000 2.155 670 c CB 1.379 43.928 42.510 0.065 0.000 2.336 670 c HN 1.102 nan 8.230 nan 0.000 0.540 671 R N 1.306 121.822 120.500 0.028 0.000 2.103 671 R HA -0.075 4.264 4.340 -0.002 0.000 0.242 671 R C 2.106 178.437 176.300 0.052 0.000 1.142 671 R CA 2.025 58.150 56.100 0.041 0.000 0.960 671 R CB -0.990 29.338 30.300 0.046 0.000 0.858 671 R HN 0.979 nan 8.270 nan 0.000 0.439 672 G N -0.531 108.299 108.800 0.051 0.000 2.509 672 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.218 672 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.218 672 G C 0.608 175.545 174.900 0.061 0.000 1.124 672 G CA 0.769 45.901 45.100 0.053 0.000 0.776 672 G HN 0.309 nan 8.290 nan 0.000 0.547 673 D N 0.215 120.652 120.400 0.063 0.000 2.348 673 D HA 0.060 4.699 4.640 -0.002 0.000 0.211 673 D C 1.244 177.573 176.300 0.049 0.000 0.998 673 D CA 0.107 54.151 54.000 0.074 0.000 0.873 673 D CB 0.103 40.945 40.800 0.070 0.000 0.925 673 D HN 0.114 nan 8.370 nan 0.000 0.524 674 S N -0.592 115.136 115.700 0.048 0.000 2.563 674 S HA 0.245 4.713 4.470 -0.002 0.000 0.294 674 S C 1.507 176.137 174.600 0.050 0.000 1.279 674 S CA 1.035 59.285 58.200 0.083 0.000 1.069 674 S CB 0.307 63.616 63.200 0.182 0.000 0.828 674 S HN 0.512 nan 8.310 nan 0.000 0.497 675 G N 3.166 112.013 108.800 0.078 0.000 2.241 675 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.244 675 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.244 675 G C 0.544 175.506 174.900 0.103 0.000 0.998 675 G CA 0.135 45.269 45.100 0.057 0.000 0.621 675 G HN 1.226 nan 8.290 nan 0.000 0.519 676 G N 1.176 110.043 108.800 0.113 0.000 2.667 676 G HA2 0.521 4.480 3.960 -0.002 0.000 0.250 676 G HA3 0.521 4.480 3.960 -0.002 0.000 0.250 676 G C -1.759 173.232 174.900 0.152 0.000 1.212 676 G CA 0.005 45.197 45.100 0.152 0.000 0.874 676 G HN 0.400 nan 8.290 nan 0.000 0.561 677 P HA 0.246 nan 4.420 nan 0.000 0.282 677 P C -0.905 176.444 177.300 0.083 0.000 1.249 677 P CA -0.574 62.577 63.100 0.084 0.000 0.806 677 P CB 1.849 33.542 31.700 -0.011 0.000 0.984 678 L N 4.472 125.704 121.223 0.015 0.000 2.272 678 L HA 0.476 4.815 4.340 -0.002 0.000 0.289 678 L C -0.621 176.215 176.870 -0.057 0.000 1.032 678 L CA -0.477 54.330 54.840 -0.054 0.000 0.810 678 L CB 0.120 42.020 42.059 -0.265 0.000 1.205 678 L HN 0.251 nan 8.230 nan 0.000 0.422 679 I N 5.040 125.588 120.570 -0.036 0.000 2.603 679 I HA 0.509 4.678 4.170 -0.002 0.000 0.300 679 I C -0.757 175.340 176.117 -0.033 0.000 1.017 679 I CA -1.067 60.201 61.300 -0.053 0.000 1.098 679 I CB 2.185 40.146 38.000 -0.065 0.000 1.279 679 I HN 0.209 nan 8.210 nan 0.000 0.437 680 V N 3.613 123.504 119.914 -0.038 0.000 2.459 680 V HA 0.253 4.372 4.120 -0.002 0.000 0.295 680 V C -0.720 175.343 176.094 -0.051 0.000 1.029 680 V CA -0.603 61.672 62.300 -0.042 0.000 0.874 680 V CB 1.529 33.329 31.823 -0.037 0.000 0.985 680 V HN 0.587 nan 8.190 nan 0.000 0.438 681 H N 5.488 124.427 119.070 -0.219 0.000 2.597 681 H HA 0.555 5.110 4.556 -0.002 0.000 0.303 681 H C -0.513 174.629 175.328 -0.309 0.000 1.057 681 H CA -0.273 55.533 56.048 -0.403 0.000 1.261 681 H CB 0.430 29.952 29.762 -0.400 0.000 1.397 681 H HN 0.539 nan 8.280 nan 0.000 0.461 682 K N 4.060 124.178 120.400 -0.470 0.000 2.464 682 K HA 0.327 4.646 4.320 -0.002 0.000 0.253 682 K C -0.135 176.238 176.600 -0.379 0.000 0.933 682 K CA -1.087 54.966 56.287 -0.391 0.000 0.801 682 K CB 2.178 34.556 32.500 -0.203 0.000 1.271 682 K HN 0.558 nan 8.250 nan 0.000 0.430 683 R N 0.528 120.836 120.500 -0.320 0.000 3.516 683 R HA -0.173 4.165 4.340 -0.002 0.000 0.271 683 R C -0.545 175.612 176.300 -0.238 0.000 1.098 683 R CA 0.989 56.958 56.100 -0.218 0.000 0.732 683 R CB -2.797 27.425 30.300 -0.129 0.000 1.152 683 R HN 1.010 nan 8.270 nan 0.000 0.455 684 S N -2.031 113.416 115.700 -0.421 0.000 3.380 684 S HA -0.223 4.246 4.470 -0.002 0.000 0.300 684 S C 0.374 174.898 174.600 -0.128 0.000 1.255 684 S CA 1.732 59.768 58.200 -0.274 0.000 0.963 684 S CB -0.457 62.705 63.200 -0.064 0.000 1.106 684 S HN 0.414 nan 8.310 nan 0.000 0.629 685 R N -0.698 119.634 120.500 -0.279 0.000 2.873 685 R HA 0.715 5.054 4.340 -0.002 0.000 0.264 685 R C -0.815 175.287 176.300 -0.329 0.000 1.026 685 R CA -0.548 55.474 56.100 -0.130 0.000 1.002 685 R CB 0.589 30.854 30.300 -0.059 0.000 1.174 685 R HN 0.159 nan 8.270 nan 0.000 0.488 686 F N 1.755 121.726 119.950 0.035 0.000 2.449 686 F HA 0.450 4.976 4.527 -0.002 0.000 0.342 686 F C 0.195 175.874 175.800 -0.201 0.000 1.127 686 F CA -0.761 57.182 58.000 -0.095 0.000 0.975 686 F CB 1.217 40.050 39.000 -0.279 0.000 1.146 686 F HN 0.023 nan 8.300 nan 0.000 0.444 687 I N 2.927 123.454 120.570 -0.071 0.000 2.406 687 I HA 0.271 4.439 4.170 -0.002 0.000 0.290 687 I C -0.222 175.820 176.117 -0.124 0.000 0.999 687 I CA -0.841 60.398 61.300 -0.101 0.000 1.124 687 I CB 1.573 39.533 38.000 -0.067 0.000 1.289 687 I HN 0.629 nan 8.210 nan 0.000 0.441 688 Q N 4.499 124.206 119.800 -0.156 0.000 2.288 688 Q HA 0.327 4.665 4.340 -0.002 0.000 0.258 688 Q C 0.408 176.362 176.000 -0.077 0.000 0.957 688 Q CA -0.264 55.458 55.803 -0.135 0.000 0.919 688 Q CB 1.513 30.165 28.738 -0.143 0.000 1.185 688 Q HN 0.680 nan 8.270 nan 0.000 0.408 689 V N 0.659 120.555 119.914 -0.029 0.000 3.635 689 V HA 0.568 4.686 4.120 -0.002 0.000 0.266 689 V C 0.459 176.587 176.094 0.056 0.000 1.316 689 V CA 0.627 62.951 62.300 0.040 0.000 1.060 689 V CB 0.529 32.424 31.823 0.120 0.000 0.820 689 V HN 0.635 nan 8.190 nan 0.000 0.447 690 G N -0.669 108.147 108.800 0.026 0.000 2.682 690 G HA2 0.606 4.565 3.960 -0.002 0.000 0.290 690 G HA3 0.606 4.565 3.960 -0.002 0.000 0.290 690 G C -1.924 173.029 174.900 0.088 0.000 1.425 690 G CA -0.475 44.666 45.100 0.068 0.000 0.807 690 G HN 0.182 nan 8.290 nan 0.000 0.482 691 V N 1.054 121.057 119.914 0.148 0.000 2.444 691 V HA 0.349 4.468 4.120 -0.002 0.000 0.294 691 V C 0.248 176.482 176.094 0.234 0.000 1.022 691 V CA -0.593 61.807 62.300 0.167 0.000 0.850 691 V CB 1.462 33.377 31.823 0.154 0.000 0.992 691 V HN 0.645 nan 8.190 nan 0.000 0.426 692 I N 3.634 124.344 120.570 0.232 0.000 2.742 692 I HA -0.016 4.153 4.170 -0.002 0.000 0.287 692 I C 1.289 177.496 176.117 0.151 0.000 1.186 692 I CA 0.852 62.269 61.300 0.195 0.000 1.417 692 I CB 0.831 38.879 38.000 0.081 0.000 1.377 692 I HN 0.785 nan 8.210 nan 0.000 0.556 693 S N 7.633 123.380 115.700 0.079 0.000 2.877 693 S HA 0.255 4.724 4.470 -0.002 0.000 0.230 693 S C -0.338 174.279 174.600 0.029 0.000 0.999 693 S CA -0.208 58.129 58.200 0.229 0.000 0.866 693 S CB 0.516 64.009 63.200 0.489 0.000 0.819 693 S HN 0.727 nan 8.310 nan 0.000 0.607 694 W N -0.095 121.018 121.300 -0.311 0.000 3.005 694 W HA 0.677 5.334 4.660 -0.005 0.000 0.343 694 W C -0.640 175.731 176.519 -0.248 0.000 1.243 694 W CA -0.824 56.249 57.345 -0.453 0.000 1.186 694 W CB 0.349 29.291 29.460 -0.864 0.000 1.453 694 W HN 0.349 nan 8.180 nan 0.000 0.575 695 G N -0.123 108.664 108.800 -0.022 0.000 2.605 695 G HA2 0.502 4.461 3.960 -0.002 0.000 0.296 695 G HA3 0.502 4.461 3.960 -0.002 0.000 0.296 695 G C -0.519 174.455 174.900 0.123 0.000 1.304 695 G CA -0.572 44.466 45.100 -0.103 0.000 0.941 695 G HN 0.374 nan 8.290 nan 0.000 0.475 696 V N -0.353 119.614 119.914 0.088 0.000 2.346 696 V HA 0.060 4.179 4.120 -0.002 0.000 0.244 696 V C 0.837 177.016 176.094 0.141 0.000 1.037 696 V CA 0.943 63.360 62.300 0.195 0.000 1.029 696 V CB -0.157 31.821 31.823 0.257 0.000 0.663 696 V HN 0.385 nan 8.190 nan 0.000 0.454 697 V N 0.621 120.580 119.914 0.075 0.000 2.540 697 V HA 0.413 4.532 4.120 -0.002 0.000 0.302 697 V C -0.819 175.283 176.094 0.013 0.000 1.035 697 V CA -0.775 61.555 62.300 0.051 0.000 0.873 697 V CB 1.850 33.680 31.823 0.011 0.000 0.992 697 V HN 0.284 nan 8.190 nan 0.000 0.428 698 D N 3.554 123.966 120.400 0.021 0.000 2.453 698 D HA 0.156 4.795 4.640 -0.002 0.000 0.223 698 D C 0.730 177.035 176.300 0.008 0.000 1.183 698 D CA -0.205 53.802 54.000 0.012 0.000 0.933 698 D CB 1.275 42.087 40.800 0.019 0.000 1.038 698 D HN 0.462 nan 8.370 nan 0.000 0.513 699 V N 1.200 121.113 119.914 -0.000 0.000 3.331 699 V HA 0.299 4.418 4.120 -0.002 0.000 0.332 699 V C 0.476 176.576 176.094 0.010 0.000 1.341 699 V CA -0.607 61.692 62.300 -0.001 0.000 1.218 699 V CB -1.187 30.628 31.823 -0.014 0.000 1.152 699 V HN 0.425 nan 8.190 nan 0.000 0.445 710 P HA 0.589 nan 4.420 nan 0.000 0.269 710 P C 0.849 177.942 177.300 -0.344 0.000 1.209 710 P CA 0.365 63.254 63.100 -0.352 0.000 0.776 710 P CB 1.066 32.346 31.700 -0.700 0.000 0.876 711 A N 1.645 124.311 122.820 -0.257 0.000 2.119 711 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 711 A C 1.308 178.807 177.584 -0.143 0.000 1.153 711 A CA 1.373 53.319 52.037 -0.153 0.000 0.692 711 A CB -1.196 17.756 19.000 -0.080 0.000 0.799 711 A HN 0.843 nan 8.150 nan 0.000 0.458 712 H N -2.588 116.398 119.070 -0.141 0.000 2.519 712 H HA 0.643 5.200 4.556 0.001 0.000 0.289 712 H C 0.503 175.785 175.328 -0.077 0.000 1.040 712 H CA 0.016 55.978 56.048 -0.143 0.000 1.165 712 H CB -0.557 29.001 29.762 -0.340 0.000 1.462 712 H HN 0.213 nan 8.280 nan 0.000 0.555 713 A N 2.427 125.096 122.820 -0.251 0.000 2.906 713 A HA 0.247 4.565 4.320 -0.002 0.000 0.289 713 A C 0.026 177.542 177.584 -0.114 0.000 1.675 713 A CA -0.680 51.264 52.037 -0.155 0.000 1.372 713 A CB -0.378 18.515 19.000 -0.178 0.000 1.091 713 A HN 0.307 nan 8.150 nan 0.000 0.579 714 R N 1.285 121.720 120.500 -0.109 0.000 2.674 714 R HA 0.561 4.900 4.340 -0.002 0.000 0.266 714 R C -1.258 174.775 176.300 -0.445 0.000 1.016 714 R CA -0.669 55.263 56.100 -0.281 0.000 1.062 714 R CB 0.904 30.990 30.300 -0.356 0.000 1.142 714 R HN 0.498 nan 8.270 nan 0.000 0.517 715 D N 0.943 120.952 120.400 -0.653 0.000 2.646 715 D HA 0.384 5.023 4.640 -0.002 0.000 0.245 715 D C -0.796 174.781 176.300 -1.205 0.000 1.099 715 D CA -0.266 53.279 54.000 -0.758 0.000 0.849 715 D CB 1.552 42.056 40.800 -0.494 0.000 1.448 715 D HN 0.153 nan 8.370 nan 0.000 0.489 716 F N 1.462 120.767 119.950 -1.076 0.000 2.480 716 F HA 0.375 4.900 4.527 -0.003 0.000 0.329 716 F C 0.791 176.145 175.800 -0.743 0.000 1.091 716 F CA -0.542 56.916 58.000 -0.903 0.000 0.972 716 F CB 1.545 39.711 39.000 -1.391 0.000 1.150 716 F HN 0.127 nan 8.300 nan 0.000 0.467 717 H N 3.129 122.333 119.070 0.223 0.000 2.768 717 H HA 0.407 4.962 4.556 -0.002 0.000 0.371 717 H C -0.717 174.739 175.328 0.215 0.000 1.151 717 H CA -0.884 55.278 56.048 0.189 0.000 1.165 717 H CB 2.447 32.246 29.762 0.060 0.000 1.722 717 H HN 0.279 nan 8.280 nan 0.000 0.543 718 I N 2.572 123.253 120.570 0.185 0.000 2.452 718 I HA -0.078 4.091 4.170 -0.002 0.000 0.287 718 I C 0.918 177.056 176.117 0.035 0.000 1.079 718 I CA -0.236 61.026 61.300 -0.063 0.000 1.387 718 I CB -0.169 37.776 38.000 -0.091 0.000 1.404 718 I HN 0.469 nan 8.210 nan 0.000 0.522 719 N N 7.079 125.786 118.700 0.011 0.000 2.416 719 N HA 0.049 4.788 4.740 -0.002 0.000 0.265 719 N C 0.963 176.538 175.510 0.109 0.000 1.195 719 N CA 0.058 53.170 53.050 0.104 0.000 0.943 719 N CB 0.812 39.368 38.487 0.115 0.000 1.115 719 N HN 0.512 nan 8.380 nan 0.000 0.481 720 L N 3.028 124.319 121.223 0.114 0.000 2.191 720 L HA -0.154 4.185 4.340 -0.002 0.000 0.212 720 L C 1.422 178.328 176.870 0.060 0.000 1.103 720 L CA 0.967 55.846 54.840 0.066 0.000 0.769 720 L CB -0.363 41.685 42.059 -0.019 0.000 0.908 720 L HN 0.495 nan 8.230 nan 0.000 0.438 721 F N -0.038 119.959 119.950 0.077 0.000 2.333 721 F HA -0.174 4.352 4.527 -0.002 0.000 0.300 721 F C 2.495 178.344 175.800 0.083 0.000 1.083 721 F CA 0.901 58.950 58.000 0.081 0.000 1.395 721 F CB -0.117 38.918 39.000 0.059 0.000 1.056 721 F HN 0.132 nan 8.300 nan 0.000 0.529 722 Q N -0.077 119.859 119.800 0.228 0.000 2.403 722 Q HA 0.071 4.409 4.340 -0.002 0.000 0.203 722 Q C 1.252 177.353 176.000 0.168 0.000 0.932 722 Q CA 0.615 56.505 55.803 0.145 0.000 0.945 722 Q CB 0.347 29.104 28.738 0.032 0.000 1.045 722 Q HN 0.433 nan 8.270 nan 0.000 0.511 723 V N -3.825 116.214 119.914 0.208 0.000 3.111 723 V HA 0.206 4.325 4.120 -0.002 0.000 0.343 723 V C 1.406 177.691 176.094 0.317 0.000 1.417 723 V CA -0.065 62.435 62.300 0.333 0.000 1.142 723 V CB -0.626 31.422 31.823 0.376 0.000 1.114 723 V HN 0.032 nan 8.190 nan 0.000 0.520 724 L N 0.302 121.641 121.223 0.194 0.000 2.042 724 L HA -0.032 4.307 4.340 -0.002 0.000 0.210 724 L C 0.012 176.889 176.870 0.010 0.000 1.076 724 L CA 2.224 57.117 54.840 0.089 0.000 0.749 724 L CB -1.365 40.752 42.059 0.097 0.000 0.893 724 L HN 0.376 nan 8.230 nan 0.000 0.432 725 P HA -0.231 nan 4.420 nan 0.000 0.216 725 P C 1.066 178.374 177.300 0.014 0.000 1.150 725 P CA 1.407 64.525 63.100 0.031 0.000 0.843 725 P CB -0.094 31.659 31.700 0.087 0.000 0.787 726 W N 0.013 121.256 121.300 -0.094 0.000 2.407 726 W HA -0.059 4.600 4.660 -0.001 0.000 0.305 726 W C 1.894 178.285 176.519 -0.213 0.000 1.196 726 W CA 1.117 58.363 57.345 -0.165 0.000 1.311 726 W CB -0.970 28.388 29.460 -0.171 0.000 1.135 726 W HN -0.232 nan 8.180 nan 0.000 0.514 727 L N 1.011 122.085 121.223 -0.249 0.000 2.012 727 L HA -0.257 4.081 4.340 -0.002 0.000 0.210 727 L C 2.670 179.018 176.870 -0.870 0.000 1.073 727 L CA 2.116 56.602 54.840 -0.589 0.000 0.748 727 L CB -1.039 40.870 42.059 -0.251 0.000 0.891 727 L HN -0.030 nan 8.230 nan 0.000 0.431 728 K N 0.098 119.933 120.400 -0.942 0.000 2.063 728 K HA -0.276 4.042 4.320 -0.002 0.000 0.208 728 K C 2.059 178.292 176.600 -0.611 0.000 1.048 728 K CA 1.853 57.478 56.287 -1.104 0.000 0.928 728 K CB 0.056 32.158 32.500 -0.662 0.000 0.713 728 K HN 0.114 nan 8.250 nan 0.000 0.442 729 E N 0.848 120.777 120.200 -0.452 0.000 2.028 729 E HA -0.135 4.214 4.350 -0.002 0.000 0.190 729 E C 1.552 177.925 176.600 -0.377 0.000 0.984 729 E CA 1.539 57.745 56.400 -0.324 0.000 0.800 729 E CB 0.098 29.664 29.700 -0.222 0.000 0.758 729 E HN 0.093 nan 8.360 nan 0.000 0.448 730 K N -0.115 119.943 120.400 -0.571 0.000 2.288 730 K HA 0.049 4.367 4.320 -0.002 0.000 0.201 730 K C 1.468 177.694 176.600 -0.624 0.000 1.048 730 K CA 0.642 56.566 56.287 -0.606 0.000 0.956 730 K CB 0.087 32.053 32.500 -0.890 0.000 0.746 730 K HN 0.286 nan 8.250 nan 0.000 0.461 731 L N 1.502 122.385 121.223 -0.567 0.000 2.769 731 L HA 0.096 4.435 4.340 -0.002 0.000 0.240 731 L C 1.981 178.772 176.870 -0.132 0.000 1.163 731 L CA -0.139 54.473 54.840 -0.380 0.000 0.962 731 L CB -0.006 41.920 42.059 -0.223 0.000 1.258 731 L HN 0.123 nan 8.230 nan 0.000 0.513 732 Q N -0.470 119.225 119.800 -0.174 0.000 2.248 732 Q HA -0.220 4.119 4.340 -0.002 0.000 0.208 732 Q C 0.399 176.400 176.000 0.002 0.000 0.984 732 Q CA 1.740 57.503 55.803 -0.067 0.000 0.875 732 Q CB -0.176 28.503 28.738 -0.097 0.000 0.910 732 Q HN 0.353 nan 8.270 nan 0.000 0.433 733 D N 0.263 120.662 120.400 -0.002 0.000 2.363 733 D HA 0.019 4.657 4.640 -0.002 0.000 0.214 733 D C 0.610 176.960 176.300 0.085 0.000 1.093 733 D CA 0.137 54.160 54.000 0.039 0.000 0.837 733 D CB 0.375 41.196 40.800 0.034 0.000 0.948 733 D HN 0.263 nan 8.370 nan 0.000 0.507 734 E N 0.684 120.941 120.200 0.095 0.000 2.476 734 E HA -0.045 4.304 4.350 -0.002 0.000 0.191 734 E C 0.077 176.744 176.600 0.111 0.000 1.064 734 E CA 0.040 56.525 56.400 0.142 0.000 0.866 734 E CB 0.060 29.855 29.700 0.159 0.000 0.952 734 E HN 0.119 nan 8.360 nan 0.000 0.492 735 D N 0.331 120.782 120.400 0.085 0.000 2.723 735 D HA -0.203 4.436 4.640 -0.002 0.000 0.236 735 D C 0.372 176.693 176.300 0.033 0.000 1.138 735 D CA 0.311 54.346 54.000 0.059 0.000 0.676 735 D CB -1.075 39.758 40.800 0.054 0.000 1.069 735 D HN 0.282 nan 8.370 nan 0.000 0.430 736 L N -0.584 120.646 121.223 0.012 0.000 2.590 736 L HA 0.217 4.556 4.340 -0.002 0.000 0.227 736 L C 1.743 178.490 176.870 -0.205 0.000 1.099 736 L CA 0.575 55.342 54.840 -0.123 0.000 0.872 736 L CB 0.134 42.053 42.059 -0.233 0.000 1.088 736 L HN 0.347 nan 8.230 nan 0.000 0.479 737 G N 1.193 109.953 108.800 -0.067 0.000 2.359 737 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.298 737 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.298 737 G C -0.082 174.771 174.900 -0.079 0.000 1.030 737 G CA -0.267 44.809 45.100 -0.041 0.000 1.149 737 G HN 0.095 nan 8.290 nan 0.000 0.512 738 F N -0.614 119.320 119.950 -0.027 0.000 2.506 738 F HA 0.415 4.940 4.527 -0.002 0.000 0.351 738 F C 1.745 177.537 175.800 -0.012 0.000 1.136 738 F CA -0.281 57.702 58.000 -0.029 0.000 1.298 738 F CB 0.454 39.428 39.000 -0.043 0.000 1.145 738 F HN 0.172 nan 8.300 nan 0.000 0.593 739 L N 0.000 121.324 121.223 0.168 0.000 2.949 739 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 739 L CA 0.000 54.906 54.840 0.109 0.000 0.813 739 L CB 0.000 42.111 42.059 0.086 0.000 0.961 739 L HN 0.000 nan 8.230 nan 0.000 0.502