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 1rs0_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 0.000 174.541 174.600 -0.098 0.000 1.055 243 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 243 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 244 M N 4.394 123.907 119.600 -0.145 0.000 2.324 244 M HA 0.556 5.034 4.480 -0.003 0.000 0.288 244 M C -2.072 174.062 176.300 -0.276 0.000 1.097 244 M CA -0.433 54.745 55.300 -0.203 0.000 0.928 244 M CB 1.664 34.161 32.600 -0.171 0.000 1.648 244 M HN 0.649 nan 8.290 nan 0.000 0.460 245 N N 5.625 124.127 118.700 -0.329 0.000 2.392 245 N HA 0.594 5.333 4.740 -0.003 0.000 0.283 245 N C -1.418 173.821 175.510 -0.452 0.000 1.003 245 N CA -0.224 52.565 53.050 -0.434 0.000 0.892 245 N CB 2.027 40.276 38.487 -0.397 0.000 1.193 245 N HN 0.676 nan 8.380 nan 0.000 0.487 246 I N 2.720 122.942 120.570 -0.580 0.000 2.382 246 I HA 0.269 4.438 4.170 -0.003 0.000 0.286 246 I C -0.892 175.080 176.117 -0.241 0.000 1.002 246 I CA -0.800 60.315 61.300 -0.309 0.000 1.135 246 I CB 0.753 38.578 38.000 -0.291 0.000 1.288 246 I HN 0.315 nan 8.210 nan 0.000 0.448 247 Y N 6.463 126.828 120.300 0.108 0.000 2.434 247 Y HA 0.434 4.982 4.550 -0.002 0.000 0.341 247 Y C -0.025 175.946 175.900 0.119 0.000 0.965 247 Y CA -0.784 57.395 58.100 0.132 0.000 1.205 247 Y CB 0.636 39.160 38.460 0.107 0.000 1.121 247 Y HN 0.330 nan 8.280 nan 0.000 0.507 248 L N 5.154 126.524 121.223 0.246 0.000 2.268 248 L HA 0.455 4.794 4.340 -0.003 0.000 0.289 248 L C -0.623 176.347 176.870 0.166 0.000 1.064 248 L CA -0.718 54.216 54.840 0.157 0.000 0.824 248 L CB 0.251 42.370 42.059 0.099 0.000 1.202 248 L HN 0.333 nan 8.230 nan 0.000 0.433 249 V N 5.027 125.030 119.914 0.147 0.000 2.409 249 V HA 0.419 4.538 4.120 -0.003 0.000 0.291 249 V C -0.321 175.902 176.094 0.215 0.000 1.020 249 V CA -0.538 61.876 62.300 0.189 0.000 0.848 249 V CB 2.106 34.005 31.823 0.127 0.000 0.990 249 V HN 0.447 nan 8.190 nan 0.000 0.430 250 L N 4.234 125.615 121.223 0.264 0.000 2.356 250 L HA 0.666 5.004 4.340 -0.003 0.000 0.277 250 L C -0.478 176.494 176.870 0.170 0.000 0.996 250 L CA -0.178 54.771 54.840 0.181 0.000 0.822 250 L CB 1.696 43.762 42.059 0.011 0.000 1.256 250 L HN 0.662 nan 8.230 nan 0.000 0.413 251 D N 3.111 123.512 120.400 0.002 0.000 2.348 251 D HA 0.412 5.050 4.640 -0.003 0.000 0.253 251 D C 0.493 176.758 176.300 -0.059 0.000 1.161 251 D CA 0.330 54.056 54.000 -0.457 0.000 0.876 251 D CB 1.684 42.270 40.800 -0.357 0.000 1.160 251 D HN 0.787 nan 8.370 nan 0.000 0.459 252 G N 2.044 110.732 108.800 -0.186 0.000 4.250 252 G HA2 0.173 4.131 3.960 -0.003 0.000 0.295 252 G HA3 0.173 4.131 3.960 -0.003 0.000 0.295 252 G C 0.449 175.275 174.900 -0.124 0.000 1.081 252 G CA 0.010 45.118 45.100 0.013 0.000 0.854 252 G HN 0.499 nan 8.290 nan 0.000 0.524 253 S N -0.839 114.793 115.700 -0.112 0.000 2.661 253 S HA 0.231 4.700 4.470 -0.003 0.000 0.265 253 S C 0.910 175.542 174.600 0.053 0.000 1.225 253 S CA -0.081 58.075 58.200 -0.074 0.000 0.986 253 S CB 1.456 64.603 63.200 -0.089 0.000 1.008 253 S HN -0.058 nan 8.310 nan 0.000 0.565 254 D N 1.134 121.557 120.400 0.038 0.000 2.133 254 D HA -0.103 4.535 4.640 -0.003 0.000 0.195 254 D C 2.244 178.590 176.300 0.078 0.000 0.997 254 D CA 2.002 56.048 54.000 0.077 0.000 0.840 254 D CB -0.701 40.121 40.800 0.036 0.000 0.947 254 D HN 0.703 nan 8.370 nan 0.000 0.452 255 S N -0.169 115.559 115.700 0.046 0.000 2.469 255 S HA -0.093 4.376 4.470 -0.003 0.000 0.238 255 S C 1.904 176.527 174.600 0.038 0.000 0.998 255 S CA 0.370 58.590 58.200 0.033 0.000 0.957 255 S CB -0.029 63.184 63.200 0.021 0.000 0.764 255 S HN 0.147 nan 8.310 nan 0.000 0.514 256 I N 1.782 122.391 120.570 0.065 0.000 2.260 256 I HA 0.275 4.444 4.170 -0.003 0.000 0.237 256 I C 1.591 177.700 176.117 -0.013 0.000 1.075 256 I CA 1.437 62.771 61.300 0.058 0.000 1.376 256 I CB -2.205 35.875 38.000 0.134 0.000 1.107 256 I HN 0.547 nan 8.210 nan 0.000 0.420 257 G N -0.132 108.625 108.800 -0.073 0.000 2.675 257 G HA2 0.048 4.006 3.960 -0.003 0.000 0.686 257 G HA3 0.048 4.006 3.960 -0.003 0.000 0.686 257 G C 0.643 175.101 174.900 -0.736 0.000 1.215 257 G CA 0.009 44.941 45.100 -0.280 0.000 0.777 257 G HN 0.503 nan 8.290 nan 0.000 0.638 258 A N 1.063 123.407 122.820 -0.793 0.000 1.851 258 A HA 0.092 4.411 4.320 -0.003 0.000 0.216 258 A C 2.995 180.408 177.584 -0.285 0.000 1.195 258 A CA 3.623 55.232 52.037 -0.713 0.000 0.622 258 A CB -1.145 17.676 19.000 -0.299 0.000 0.831 258 A HN 2.521 nan 8.150 nan 0.000 0.444 259 S N 0.421 116.019 115.700 -0.171 0.000 2.353 259 S HA -0.272 4.196 4.470 -0.003 0.000 0.222 259 S C 1.676 176.232 174.600 -0.073 0.000 1.035 259 S CA 1.777 59.923 58.200 -0.090 0.000 1.025 259 S CB -1.177 61.981 63.200 -0.070 0.000 0.902 259 S HN 0.710 nan 8.310 nan 0.000 0.440 260 N N 0.290 118.943 118.700 -0.078 0.000 2.309 260 N HA 0.010 4.748 4.740 -0.003 0.000 0.182 260 N C 1.515 177.005 175.510 -0.034 0.000 1.018 260 N CA 1.164 54.183 53.050 -0.052 0.000 0.876 260 N CB -0.284 38.180 38.487 -0.038 0.000 0.972 260 N HN 0.512 nan 8.380 nan 0.000 0.434 261 F N 1.934 121.768 119.950 -0.193 0.000 2.146 261 F HA -0.149 4.377 4.527 -0.003 0.000 0.298 261 F C 2.293 178.038 175.800 -0.092 0.000 1.096 261 F CA 1.197 59.117 58.000 -0.133 0.000 1.275 261 F CB -0.460 38.425 39.000 -0.191 0.000 1.008 261 F HN -0.114 nan 8.300 nan 0.000 0.480 262 T N -0.032 114.530 114.554 0.013 0.000 2.708 262 T HA -0.126 4.222 4.350 -0.003 0.000 0.266 262 T C 2.159 176.775 174.700 -0.140 0.000 1.037 262 T CA 1.495 63.561 62.100 -0.057 0.000 1.146 262 T CB -1.251 67.618 68.868 0.001 0.000 0.865 262 T HN 0.472 nan 8.240 nan 0.000 0.435 263 G N 1.078 109.814 108.800 -0.106 0.000 2.450 263 G HA2 -0.100 3.859 3.960 -0.003 0.000 0.220 263 G HA3 -0.100 3.859 3.960 -0.003 0.000 0.220 263 G C 1.790 176.613 174.900 -0.127 0.000 1.130 263 G CA 1.016 46.054 45.100 -0.103 0.000 0.760 263 G HN 0.593 nan 8.290 nan 0.000 0.557 264 A N 0.910 123.629 122.820 -0.168 0.000 1.873 264 A HA 0.009 4.327 4.320 -0.003 0.000 0.215 264 A C 2.313 179.777 177.584 -0.200 0.000 1.186 264 A CA 1.872 53.810 52.037 -0.164 0.000 0.616 264 A CB -0.344 18.533 19.000 -0.205 0.000 0.823 264 A HN 0.369 nan 8.150 nan 0.000 0.442 265 K N -0.332 119.879 120.400 -0.315 0.000 2.103 265 K HA -0.151 4.167 4.320 -0.003 0.000 0.207 265 K C 2.038 178.530 176.600 -0.180 0.000 1.048 265 K CA 1.271 57.387 56.287 -0.285 0.000 0.930 265 K CB -0.162 32.140 32.500 -0.329 0.000 0.716 265 K HN 0.206 nan 8.250 nan 0.000 0.444 266 K N 1.016 121.325 120.400 -0.152 0.000 2.063 266 K HA -0.129 4.190 4.320 -0.003 0.000 0.208 266 K C 2.153 178.694 176.600 -0.099 0.000 1.048 266 K CA 1.085 57.302 56.287 -0.116 0.000 0.928 266 K CB -0.430 32.009 32.500 -0.102 0.000 0.713 266 K HN -0.010 nan 8.250 nan 0.000 0.442 267 V N 1.920 121.782 119.914 -0.087 0.000 2.295 267 V HA -0.247 3.871 4.120 -0.003 0.000 0.246 267 V C 2.456 178.533 176.094 -0.030 0.000 1.049 267 V CA 1.537 63.802 62.300 -0.058 0.000 1.024 267 V CB -0.432 31.375 31.823 -0.027 0.000 0.648 267 V HN 0.233 nan 8.190 nan 0.000 0.447 268 L N -0.584 120.616 121.223 -0.038 0.000 2.083 268 L HA -0.135 4.203 4.340 -0.003 0.000 0.209 268 L C 2.479 179.294 176.870 -0.092 0.000 1.083 268 L CA 0.996 55.808 54.840 -0.046 0.000 0.752 268 L CB -0.722 41.288 42.059 -0.083 0.000 0.899 268 L HN 0.200 nan 8.230 nan 0.000 0.433 269 V N 0.409 120.255 119.914 -0.114 0.000 2.358 269 V HA -0.279 3.839 4.120 -0.003 0.000 0.246 269 V C 2.042 178.079 176.094 -0.095 0.000 1.047 269 V CA 2.152 64.378 62.300 -0.124 0.000 1.035 269 V CB -0.711 31.038 31.823 -0.123 0.000 0.658 269 V HN 0.526 nan 8.190 nan 0.000 0.452 270 N N -0.152 118.498 118.700 -0.083 0.000 2.166 270 N HA -0.176 4.563 4.740 -0.003 0.000 0.186 270 N C 1.748 177.224 175.510 -0.057 0.000 1.019 270 N CA 1.050 54.053 53.050 -0.079 0.000 0.856 270 N CB -0.158 38.274 38.487 -0.092 0.000 0.993 270 N HN 0.302 nan 8.380 nan 0.000 0.426 271 L N 1.644 122.854 121.223 -0.022 0.000 1.994 271 L HA -0.079 4.259 4.340 -0.003 0.000 0.208 271 L C 1.861 178.778 176.870 0.078 0.000 1.071 271 L CA 1.417 56.288 54.840 0.051 0.000 0.745 271 L CB -0.525 41.586 42.059 0.087 0.000 0.892 271 L HN 0.166 nan 8.230 nan 0.000 0.431 272 I N -0.396 120.178 120.570 0.005 0.000 2.194 272 I HA -0.318 3.850 4.170 -0.003 0.000 0.246 272 I C 2.499 178.638 176.117 0.036 0.000 1.093 272 I CA 1.666 62.955 61.300 -0.020 0.000 1.355 272 I CB -0.418 37.440 38.000 -0.237 0.000 1.046 272 I HN 0.388 nan 8.210 nan 0.000 0.413 273 E N 1.578 121.774 120.200 -0.007 0.000 2.077 273 E HA -0.261 4.087 4.350 -0.003 0.000 0.193 273 E C 2.100 178.725 176.600 0.042 0.000 0.989 273 E CA 1.659 58.059 56.400 -0.000 0.000 0.800 273 E CB -0.145 29.529 29.700 -0.044 0.000 0.746 273 E HN 0.282 nan 8.360 nan 0.000 0.452 274 K N -0.472 119.942 120.400 0.024 0.000 2.103 274 K HA -0.049 4.270 4.320 -0.003 0.000 0.204 274 K C 1.993 178.749 176.600 0.260 0.000 1.052 274 K CA 1.120 57.414 56.287 0.011 0.000 0.945 274 K CB 0.017 32.312 32.500 -0.341 0.000 0.722 274 K HN 0.062 nan 8.250 nan 0.000 0.443 275 V N 1.256 121.360 119.914 0.317 0.000 2.295 275 V HA -0.261 3.857 4.120 -0.003 0.000 0.246 275 V C 2.377 178.631 176.094 0.267 0.000 1.049 275 V CA 2.057 64.537 62.300 0.301 0.000 1.024 275 V CB -0.676 31.280 31.823 0.222 0.000 0.648 275 V HN 0.470 nan 8.190 nan 0.000 0.447 276 A N 0.730 123.679 122.820 0.215 0.000 1.902 276 A HA -0.216 4.103 4.320 -0.003 0.000 0.217 276 A C 2.516 180.206 177.584 0.177 0.000 1.181 276 A CA 2.210 54.351 52.037 0.173 0.000 0.623 276 A CB -0.827 18.247 19.000 0.123 0.000 0.818 276 A HN 0.709 nan 8.150 nan 0.000 0.443 277 S N -1.912 113.906 115.700 0.196 0.000 2.469 277 S HA -0.147 4.322 4.470 -0.003 0.000 0.238 277 S C 1.413 176.124 174.600 0.185 0.000 0.998 277 S CA 1.189 59.487 58.200 0.163 0.000 0.957 277 S CB -0.661 62.625 63.200 0.143 0.000 0.764 277 S HN 0.534 nan 8.310 nan 0.000 0.514 278 Y N 1.865 122.245 120.300 0.133 0.000 2.461 278 Y HA 0.386 4.935 4.550 -0.002 0.000 0.277 278 Y C 1.904 177.865 175.900 0.102 0.000 1.182 278 Y CA -0.517 57.670 58.100 0.146 0.000 1.276 278 Y CB -0.228 38.348 38.460 0.194 0.000 1.087 278 Y HN 0.428 nan 8.280 nan 0.000 0.519 279 G N 0.033 108.944 108.800 0.184 0.000 2.148 279 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.254 279 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.254 279 G C -0.135 174.834 174.900 0.116 0.000 0.981 279 G CA 0.295 45.466 45.100 0.119 0.000 0.670 279 G HN 0.117 nan 8.290 nan 0.000 0.528 280 V N 0.288 120.288 119.914 0.143 0.000 2.465 280 V HA 0.503 4.621 4.120 -0.003 0.000 0.279 280 V C 0.576 176.711 176.094 0.069 0.000 1.045 280 V CA -0.119 62.234 62.300 0.089 0.000 0.938 280 V CB 1.681 33.547 31.823 0.071 0.000 0.986 280 V HN 0.259 nan 8.190 nan 0.000 0.467 281 K N 5.976 126.394 120.400 0.030 0.000 2.540 281 K HA 0.399 4.718 4.320 -0.003 0.000 0.218 281 K C -2.503 174.068 176.600 -0.048 0.000 1.017 281 K CA -1.220 55.081 56.287 0.024 0.000 1.029 281 K CB 1.462 33.983 32.500 0.035 0.000 1.348 281 K HN 0.535 nan 8.250 nan 0.000 0.508 282 P HA 0.305 nan 4.420 nan 0.000 0.280 282 P C -0.823 176.283 177.300 -0.323 0.000 1.272 282 P CA -0.790 62.135 63.100 -0.292 0.000 0.819 282 P CB 1.172 32.588 31.700 -0.473 0.000 1.122 283 R N 0.527 120.837 120.500 -0.317 0.000 2.297 283 R HA 0.413 4.752 4.340 -0.003 0.000 0.308 283 R C -0.548 175.547 176.300 -0.341 0.000 1.029 283 R CA -0.320 55.659 56.100 -0.203 0.000 0.929 283 R CB 0.433 30.651 30.300 -0.136 0.000 1.046 283 R HN 0.483 nan 8.270 nan 0.000 0.461 284 Y N -0.224 120.044 120.300 -0.053 0.000 2.387 284 Y HA 0.494 5.042 4.550 -0.002 0.000 0.330 284 Y C 0.934 176.810 175.900 -0.041 0.000 1.133 284 Y CA -0.439 57.619 58.100 -0.070 0.000 1.152 284 Y CB 2.234 40.698 38.460 0.008 0.000 1.215 284 Y HN 0.663 nan 8.280 nan 0.000 0.466 285 G N 2.395 111.274 108.800 0.131 0.000 2.530 285 G HA2 0.550 4.508 3.960 -0.003 0.000 0.316 285 G HA3 0.550 4.508 3.960 -0.003 0.000 0.316 285 G C -2.299 172.746 174.900 0.241 0.000 1.298 285 G CA -0.516 44.696 45.100 0.186 0.000 0.948 285 G HN 0.418 nan 8.290 nan 0.000 0.486 286 L N 3.226 124.599 121.223 0.250 0.000 2.372 286 L HA 0.770 5.108 4.340 -0.003 0.000 0.274 286 L C -0.908 176.172 176.870 0.350 0.000 0.988 286 L CA -0.888 54.090 54.840 0.231 0.000 0.833 286 L CB 1.828 43.971 42.059 0.141 0.000 1.236 286 L HN 0.321 nan 8.230 nan 0.000 0.410 287 V N 2.893 123.007 119.914 0.333 0.000 2.841 287 V HA 0.766 4.885 4.120 -0.003 0.000 0.310 287 V C -0.076 176.279 176.094 0.435 0.000 1.090 287 V CA -0.404 62.150 62.300 0.424 0.000 0.930 287 V CB 2.248 34.256 31.823 0.308 0.000 1.014 287 V HN 0.840 nan 8.190 nan 0.000 0.425 288 T N 0.861 115.766 114.554 0.585 0.000 2.932 288 T HA 0.917 5.266 4.350 -0.003 0.000 0.289 288 T C -0.981 173.952 174.700 0.389 0.000 1.039 288 T CA -0.707 61.680 62.100 0.478 0.000 1.024 288 T CB 2.161 71.392 68.868 0.604 0.000 1.090 288 T HN 1.210 nan 8.240 nan 0.000 0.496 289 Y N -1.253 118.916 120.300 -0.218 0.000 2.624 289 Y HA 0.853 5.401 4.550 -0.003 0.000 0.334 289 Y C -0.490 175.171 175.900 -0.397 0.000 1.155 289 Y CA -0.975 56.938 58.100 -0.313 0.000 1.046 289 Y CB 0.868 39.342 38.460 0.024 0.000 1.316 289 Y HN 1.024 nan 8.280 nan 0.000 0.457 290 A N 0.977 123.736 122.820 -0.102 0.000 2.588 290 A HA 0.396 4.714 4.320 -0.003 0.000 0.172 290 A C 0.976 178.633 177.584 0.123 0.000 1.149 290 A CA 0.324 52.333 52.037 -0.047 0.000 1.987 290 A CB -0.331 18.694 19.000 0.042 0.000 2.500 290 A HN 0.787 nan 8.150 nan 0.000 0.982 291 T N -0.123 114.481 114.554 0.084 0.000 2.788 291 T HA 0.103 4.451 4.350 -0.003 0.000 0.268 291 T C -0.031 174.477 174.700 -0.320 0.000 1.044 291 T CA 1.800 63.818 62.100 -0.137 0.000 1.139 291 T CB -0.425 68.338 68.868 -0.174 0.000 0.867 291 T HN 0.375 nan 8.240 nan 0.000 0.454 292 Y N -0.434 120.012 120.300 0.243 0.000 2.609 292 Y HA 0.469 5.017 4.550 -0.003 0.000 0.342 292 Y C -2.736 173.380 175.900 0.360 0.000 1.058 292 Y CA -3.001 55.230 58.100 0.217 0.000 1.055 292 Y CB 1.695 40.224 38.460 0.115 0.000 1.292 292 Y HN -0.181 nan 8.280 nan 0.000 0.476 293 P HA 0.325 nan 4.420 nan 0.000 0.284 293 P C -1.526 175.989 177.300 0.358 0.000 1.258 293 P CA -0.911 62.444 63.100 0.424 0.000 0.824 293 P CB 1.079 32.928 31.700 0.248 0.000 1.038 294 K N 2.534 123.189 120.400 0.425 0.000 2.502 294 K HA 0.403 4.722 4.320 -0.003 0.000 0.254 294 K C -0.909 175.758 176.600 0.112 0.000 0.947 294 K CA -0.567 55.794 56.287 0.124 0.000 0.834 294 K CB 0.731 33.250 32.500 0.031 0.000 1.112 294 K HN 0.327 nan 8.250 nan 0.000 0.427 295 I N 4.978 125.539 120.570 -0.015 0.000 2.312 295 I HA 0.102 4.271 4.170 -0.003 0.000 0.291 295 I C 0.130 176.229 176.117 -0.030 0.000 1.031 295 I CA -0.312 61.041 61.300 0.088 0.000 1.293 295 I CB 0.260 38.315 38.000 0.092 0.000 1.403 295 I HN 0.826 nan 8.210 nan 0.000 0.484 296 W N 5.028 126.396 121.300 0.112 0.000 2.872 296 W HA 0.257 4.916 4.660 -0.002 0.000 0.266 296 W C 0.215 176.781 176.519 0.077 0.000 1.276 296 W CA 0.166 57.554 57.345 0.071 0.000 1.471 296 W CB 0.248 29.730 29.460 0.037 0.000 1.071 296 W HN 0.155 nan 8.180 nan 0.000 0.619 297 V N 0.883 120.992 119.914 0.325 0.000 2.891 297 V HA 0.305 4.423 4.120 -0.003 0.000 0.304 297 V C -0.517 175.737 176.094 0.267 0.000 1.171 297 V CA -1.650 60.834 62.300 0.308 0.000 0.943 297 V CB 2.301 34.294 31.823 0.284 0.000 1.037 297 V HN -0.253 nan 8.190 nan 0.000 0.427 298 K N 1.688 122.236 120.400 0.247 0.000 2.221 298 K HA 0.481 4.800 4.320 -0.003 0.000 0.258 298 K C 0.978 177.675 176.600 0.163 0.000 0.944 298 K CA -0.623 55.779 56.287 0.192 0.000 0.823 298 K CB 2.388 34.979 32.500 0.151 0.000 1.113 298 K HN 0.585 nan 8.250 nan 0.000 0.431 299 V N -0.622 119.370 119.914 0.129 0.000 2.568 299 V HA -0.265 3.853 4.120 -0.003 0.000 0.253 299 V C 1.770 177.900 176.094 0.060 0.000 1.072 299 V CA 2.166 64.503 62.300 0.062 0.000 1.084 299 V CB -0.875 30.960 31.823 0.020 0.000 0.676 299 V HN 0.824 nan 8.190 nan 0.000 0.469 300 S N -0.394 115.350 115.700 0.073 0.000 2.481 300 S HA 0.001 4.470 4.470 -0.003 0.000 0.231 300 S C 0.776 175.394 174.600 0.031 0.000 0.996 300 S CA 0.185 58.413 58.200 0.047 0.000 0.942 300 S CB -0.716 62.511 63.200 0.046 0.000 0.768 300 S HN 0.795 nan 8.310 nan 0.000 0.520 301 E N 1.074 121.302 120.200 0.046 0.000 2.376 301 E HA 0.398 4.746 4.350 -0.003 0.000 0.266 301 E C 1.267 177.841 176.600 -0.045 0.000 1.009 301 E CA 0.085 56.486 56.400 0.002 0.000 0.902 301 E CB 0.812 30.529 29.700 0.029 0.000 0.972 301 E HN 0.385 nan 8.360 nan 0.000 0.439 302 A N 4.362 127.127 122.820 -0.091 0.000 1.903 302 A HA -0.260 4.059 4.320 -0.003 0.000 0.219 302 A C 1.407 178.907 177.584 -0.141 0.000 1.191 302 A CA 1.864 53.840 52.037 -0.102 0.000 0.638 302 A CB -0.291 18.639 19.000 -0.116 0.000 0.823 302 A HN 0.615 nan 8.150 nan 0.000 0.451 303 D N -0.046 120.169 120.400 -0.308 0.000 2.350 303 D HA -0.079 4.559 4.640 -0.003 0.000 0.216 303 D C 2.187 178.462 176.300 -0.043 0.000 0.968 303 D CA 1.194 54.928 54.000 -0.442 0.000 0.894 303 D CB -0.339 39.626 40.800 -1.392 0.000 0.909 303 D HN 0.633 nan 8.370 nan 0.000 0.520 304 S N 0.031 115.783 115.700 0.086 0.000 2.442 304 S HA -0.149 4.320 4.470 -0.003 0.000 0.236 304 S C 1.771 176.536 174.600 0.275 0.000 1.007 304 S CA 1.179 59.555 58.200 0.293 0.000 0.965 304 S CB -0.344 62.978 63.200 0.204 0.000 0.773 304 S HN 0.216 nan 8.310 nan 0.000 0.504 305 S N 0.343 116.138 115.700 0.157 0.000 2.577 305 S HA 0.211 4.680 4.470 -0.003 0.000 0.219 305 S C 0.168 174.868 174.600 0.167 0.000 0.962 305 S CA -0.583 57.701 58.200 0.141 0.000 0.921 305 S CB -0.899 62.328 63.200 0.046 0.000 0.789 305 S HN 0.661 nan 8.310 nan 0.000 0.497 306 N N 0.937 119.757 118.700 0.199 0.000 2.678 306 N HA 0.517 5.255 4.740 -0.003 0.000 0.231 306 N C 1.174 176.822 175.510 0.230 0.000 1.038 306 N CA 0.035 53.196 53.050 0.184 0.000 0.932 306 N CB 0.587 39.163 38.487 0.149 0.000 1.176 306 N HN 0.248 nan 8.380 nan 0.000 0.511 307 A N 3.061 125.989 122.820 0.180 0.000 1.958 307 A HA -0.244 4.075 4.320 -0.003 0.000 0.221 307 A C 1.704 179.321 177.584 0.055 0.000 1.178 307 A CA 1.643 53.744 52.037 0.107 0.000 0.642 307 A CB -0.276 18.786 19.000 0.104 0.000 0.816 307 A HN 0.712 nan 8.150 nan 0.000 0.453 308 D N -1.904 118.552 120.400 0.092 0.000 2.117 308 D HA -0.145 4.494 4.640 -0.003 0.000 0.198 308 D C 1.547 177.909 176.300 0.104 0.000 0.982 308 D CA 1.190 55.233 54.000 0.072 0.000 0.828 308 D CB -0.393 40.455 40.800 0.080 0.000 0.967 308 D HN 0.744 nan 8.370 nan 0.000 0.464 309 W N 1.503 122.800 121.300 -0.006 0.000 2.354 309 W HA -0.186 4.473 4.660 -0.003 0.000 0.315 309 W C 2.158 178.672 176.519 -0.009 0.000 1.206 309 W CA 1.148 58.496 57.345 0.004 0.000 1.290 309 W CB -0.530 28.945 29.460 0.023 0.000 1.152 309 W HN -0.242 nan 8.180 nan 0.000 0.489 310 V N 0.391 120.325 119.914 0.034 0.000 2.392 310 V HA -0.353 3.766 4.120 -0.003 0.000 0.249 310 V C 2.195 178.117 176.094 -0.288 0.000 1.059 310 V CA 2.441 64.620 62.300 -0.202 0.000 1.051 310 V CB -1.488 30.263 31.823 -0.119 0.000 0.658 310 V HN 0.226 nan 8.190 nan 0.000 0.455 311 T N -0.592 113.838 114.554 -0.207 0.000 2.821 311 T HA -0.214 4.134 4.350 -0.003 0.000 0.267 311 T C 1.953 176.531 174.700 -0.204 0.000 1.046 311 T CA 1.737 63.718 62.100 -0.198 0.000 1.139 311 T CB -0.166 68.622 68.868 -0.134 0.000 0.871 311 T HN 0.499 nan 8.240 nan 0.000 0.454 312 K N 0.626 120.902 120.400 -0.208 0.000 2.026 312 K HA -0.174 4.145 4.320 -0.003 0.000 0.208 312 K C 2.403 178.842 176.600 -0.268 0.000 1.048 312 K CA 1.171 57.336 56.287 -0.203 0.000 0.929 312 K CB -0.012 32.382 32.500 -0.177 0.000 0.713 312 K HN 0.158 nan 8.250 nan 0.000 0.439 313 Q N 0.795 120.341 119.800 -0.423 0.000 2.030 313 Q HA -0.197 4.142 4.340 -0.003 0.000 0.204 313 Q C 2.187 177.999 176.000 -0.314 0.000 0.986 313 Q CA 1.188 56.758 55.803 -0.388 0.000 0.843 313 Q CB -0.668 27.748 28.738 -0.536 0.000 0.904 313 Q HN 0.316 nan 8.270 nan 0.000 0.420 314 L N 1.388 122.421 121.223 -0.316 0.000 2.127 314 L HA -0.158 4.181 4.340 -0.003 0.000 0.211 314 L C 1.478 178.189 176.870 -0.264 0.000 1.089 314 L CA 1.738 56.391 54.840 -0.313 0.000 0.757 314 L CB -0.658 41.238 42.059 -0.271 0.000 0.899 314 L HN 0.232 nan 8.230 nan 0.000 0.434 315 N N -0.969 117.605 118.700 -0.209 0.000 2.331 315 N HA -0.131 4.608 4.740 -0.003 0.000 0.180 315 N C 1.275 176.710 175.510 -0.126 0.000 1.019 315 N CA 0.909 53.869 53.050 -0.149 0.000 0.881 315 N CB 0.036 38.452 38.487 -0.118 0.000 0.972 315 N HN 0.508 nan 8.380 nan 0.000 0.435 316 E N 0.509 120.623 120.200 -0.143 0.000 2.435 316 E HA 0.061 4.410 4.350 -0.003 0.000 0.195 316 E C 0.022 176.553 176.600 -0.116 0.000 1.029 316 E CA 0.098 56.447 56.400 -0.086 0.000 0.865 316 E CB 0.351 30.027 29.700 -0.041 0.000 0.833 316 E HN 0.354 nan 8.360 nan 0.000 0.510 317 I N 2.340 122.740 120.570 -0.283 0.000 2.517 317 I HA -0.025 4.144 4.170 -0.003 0.000 0.285 317 I C 0.110 176.191 176.117 -0.060 0.000 1.106 317 I CA -0.001 61.042 61.300 -0.428 0.000 1.402 317 I CB 0.247 37.820 38.000 -0.711 0.000 1.399 317 I HN -0.028 nan 8.210 nan 0.000 0.535 318 N N 4.418 123.137 118.700 0.033 0.000 2.362 318 N HA 0.126 4.864 4.740 -0.003 0.000 0.298 318 N C 0.610 176.148 175.510 0.046 0.000 1.048 318 N CA -0.537 52.575 53.050 0.104 0.000 0.858 318 N CB 0.907 39.443 38.487 0.081 0.000 1.218 318 N HN 0.412 nan 8.380 nan 0.000 0.488 319 Y N 2.620 122.800 120.300 -0.200 0.000 2.096 319 Y HA -0.313 4.236 4.550 -0.003 0.000 0.278 319 Y C 2.168 177.869 175.900 -0.332 0.000 1.192 319 Y CA 2.915 60.613 58.100 -0.671 0.000 1.143 319 Y CB -0.600 37.560 38.460 -0.499 0.000 0.963 319 Y HN 0.777 nan 8.280 nan 0.000 0.505 320 E N -0.083 120.006 120.200 -0.184 0.000 2.409 320 E HA -0.133 4.216 4.350 -0.003 0.000 0.198 320 E C 1.569 178.106 176.600 -0.105 0.000 1.024 320 E CA 1.248 57.535 56.400 -0.187 0.000 0.861 320 E CB -0.841 28.829 29.700 -0.049 0.000 0.788 320 E HN 0.636 nan 8.360 nan 0.000 0.521 321 D N -0.538 119.851 120.400 -0.018 0.000 2.144 321 D HA -0.028 4.611 4.640 -0.003 0.000 0.199 321 D C 0.547 176.887 176.300 0.066 0.000 0.984 321 D CA 0.921 54.982 54.000 0.103 0.000 0.834 321 D CB -0.393 40.609 40.800 0.337 0.000 0.955 321 D HN 0.657 nan 8.370 nan 0.000 0.465 322 H N 1.057 120.117 119.070 -0.017 0.000 2.767 322 H HA 0.106 4.661 4.556 -0.003 0.000 0.316 322 H C 0.221 175.487 175.328 -0.104 0.000 1.059 322 H CA -0.191 55.849 56.048 -0.013 0.000 1.461 322 H CB 0.408 30.159 29.762 -0.018 0.000 1.475 322 H HN -0.282 nan 8.280 nan 0.000 0.531 323 K N 4.289 124.603 120.400 -0.142 0.000 2.177 323 K HA 0.237 4.555 4.320 -0.003 0.000 0.238 323 K C 0.204 176.840 176.600 0.061 0.000 1.015 323 K CA -0.940 55.320 56.287 -0.045 0.000 0.922 323 K CB 0.781 33.241 32.500 -0.066 0.000 1.127 323 K HN 0.784 nan 8.250 nan 0.000 0.469 324 L N 0.623 121.868 121.223 0.036 0.000 3.746 324 L HA -0.275 4.063 4.340 -0.003 0.000 0.542 324 L C 0.677 177.579 176.870 0.053 0.000 1.268 324 L CA 0.355 55.230 54.840 0.058 0.000 0.818 324 L CB -1.333 40.792 42.059 0.110 0.000 1.472 324 L HN 0.626 nan 8.230 nan 0.000 0.843 325 K N -0.656 119.747 120.400 0.005 0.000 2.486 325 K HA 0.020 4.339 4.320 -0.003 0.000 0.194 325 K C 1.734 178.328 176.600 -0.010 0.000 1.033 325 K CA 0.898 57.171 56.287 -0.024 0.000 1.004 325 K CB 0.126 32.575 32.500 -0.084 0.000 0.798 325 K HN 0.486 nan 8.250 nan 0.000 0.495 326 S N 0.716 116.415 115.700 -0.000 0.000 2.447 326 S HA -0.045 4.423 4.470 -0.003 0.000 0.233 326 S C 1.065 175.664 174.600 -0.001 0.000 1.006 326 S CA 0.721 58.922 58.200 0.001 0.000 0.957 326 S CB 0.084 63.286 63.200 0.004 0.000 0.773 326 S HN 0.464 nan 8.310 nan 0.000 0.507 327 G N 0.097 108.895 108.800 -0.003 0.000 2.471 327 G HA2 0.557 4.516 3.960 -0.003 0.000 0.332 327 G HA3 0.557 4.516 3.960 -0.003 0.000 0.332 327 G C -1.126 173.776 174.900 0.005 0.000 1.176 327 G CA -0.439 44.656 45.100 -0.009 0.000 0.949 327 G HN 0.099 nan 8.290 nan 0.000 0.488 328 T N 0.247 114.822 114.554 0.034 0.000 3.078 328 T HA 0.260 4.609 4.350 -0.003 0.000 0.328 328 T C -0.569 174.237 174.700 0.177 0.000 0.987 328 T CA -0.541 61.617 62.100 0.098 0.000 1.049 328 T CB 0.591 69.512 68.868 0.087 0.000 1.011 328 T HN 0.553 nan 8.240 nan 0.000 0.463 329 N N 1.955 120.783 118.700 0.213 0.000 2.800 329 N HA 0.227 4.965 4.740 -0.003 0.000 0.240 329 N C 1.163 176.732 175.510 0.098 0.000 1.096 329 N CA -0.344 52.782 53.050 0.128 0.000 0.877 329 N CB 0.620 39.110 38.487 0.004 0.000 1.138 329 N HN 0.312 nan 8.380 nan 0.000 0.509 330 T N 1.134 115.738 114.554 0.083 0.000 2.867 330 T HA -0.140 4.209 4.350 -0.003 0.000 0.268 330 T C 1.744 176.292 174.700 -0.254 0.000 1.057 330 T CA 0.870 62.869 62.100 -0.169 0.000 1.136 330 T CB 0.014 68.858 68.868 -0.039 0.000 0.874 330 T HN 0.479 nan 8.240 nan 0.000 0.466 331 K N 1.362 121.651 120.400 -0.185 0.000 2.032 331 K HA -0.149 4.169 4.320 -0.003 0.000 0.209 331 K C 2.209 178.725 176.600 -0.140 0.000 1.048 331 K CA 1.336 57.523 56.287 -0.168 0.000 0.927 331 K CB -0.035 32.385 32.500 -0.133 0.000 0.712 331 K HN 0.224 nan 8.250 nan 0.000 0.441 332 K N 0.024 120.361 120.400 -0.105 0.000 2.026 332 K HA -0.117 4.201 4.320 -0.003 0.000 0.208 332 K C 2.220 178.765 176.600 -0.093 0.000 1.048 332 K CA 1.200 57.453 56.287 -0.057 0.000 0.929 332 K CB -0.237 32.270 32.500 0.012 0.000 0.713 332 K HN 0.219 nan 8.250 nan 0.000 0.439 333 A N 1.622 124.305 122.820 -0.229 0.000 1.927 333 A HA -0.201 4.118 4.320 -0.003 0.000 0.220 333 A C 2.111 179.574 177.584 -0.202 0.000 1.185 333 A CA 1.556 53.394 52.037 -0.330 0.000 0.639 333 A CB -0.774 17.601 19.000 -1.042 0.000 0.820 333 A HN 0.212 nan 8.150 nan 0.000 0.451 334 L N -1.270 119.828 121.223 -0.207 0.000 2.217 334 L HA -0.181 4.158 4.340 -0.003 0.000 0.211 334 L C 2.751 179.581 176.870 -0.067 0.000 1.107 334 L CA 1.116 55.875 54.840 -0.136 0.000 0.783 334 L CB -0.420 41.553 42.059 -0.144 0.000 0.919 334 L HN 0.508 nan 8.230 nan 0.000 0.442 335 Q N -0.440 119.327 119.800 -0.055 0.000 2.230 335 Q HA -0.092 4.246 4.340 -0.003 0.000 0.202 335 Q C 2.378 178.421 176.000 0.071 0.000 0.963 335 Q CA 1.139 56.943 55.803 0.003 0.000 0.866 335 Q CB -0.053 28.664 28.738 -0.034 0.000 0.931 335 Q HN 0.535 nan 8.270 nan 0.000 0.452 336 A N 0.153 122.999 122.820 0.043 0.000 1.968 336 A HA -0.088 4.230 4.320 -0.003 0.000 0.217 336 A C 2.202 179.829 177.584 0.071 0.000 1.169 336 A CA 0.902 52.983 52.037 0.074 0.000 0.638 336 A CB -0.288 18.765 19.000 0.087 0.000 0.812 336 A HN 0.191 nan 8.150 nan 0.000 0.446 337 V N -1.568 118.356 119.914 0.017 0.000 2.453 337 V HA -0.230 3.888 4.120 -0.003 0.000 0.247 337 V C 2.271 178.290 176.094 -0.124 0.000 1.048 337 V CA 1.827 64.073 62.300 -0.090 0.000 1.049 337 V CB -1.006 30.673 31.823 -0.241 0.000 0.672 337 V HN 0.702 nan 8.190 nan 0.000 0.457 338 Y N 1.647 121.854 120.300 -0.155 0.000 2.128 338 Y HA -0.288 4.260 4.550 -0.003 0.000 0.284 338 Y C 2.781 178.636 175.900 -0.075 0.000 1.154 338 Y CA 2.019 60.038 58.100 -0.135 0.000 1.149 338 Y CB -0.365 38.032 38.460 -0.104 0.000 0.976 338 Y HN 0.223 nan 8.280 nan 0.000 0.505 339 S N 0.301 116.043 115.700 0.070 0.000 2.383 339 S HA -0.269 4.200 4.470 -0.003 0.000 0.229 339 S C 1.970 176.553 174.600 -0.028 0.000 1.030 339 S CA 1.824 60.040 58.200 0.027 0.000 1.002 339 S CB -0.426 62.825 63.200 0.086 0.000 0.829 339 S HN 0.522 nan 8.310 nan 0.000 0.467 340 M N 0.177 119.786 119.600 0.015 0.000 2.296 340 M HA 0.021 4.500 4.480 -0.003 0.000 0.265 340 M C 1.890 178.221 176.300 0.050 0.000 1.064 340 M CA 1.208 56.563 55.300 0.092 0.000 1.109 340 M CB -0.372 32.386 32.600 0.263 0.000 1.396 340 M HN 0.347 nan 8.290 nan 0.000 0.430 341 M N -1.654 117.882 119.600 -0.107 0.000 2.486 341 M HA 0.054 4.533 4.480 -0.003 0.000 0.264 341 M C 0.992 177.142 176.300 -0.251 0.000 1.125 341 M CA 0.073 55.266 55.300 -0.178 0.000 1.144 341 M CB 0.062 32.430 32.600 -0.386 0.000 1.353 341 M HN -0.075 nan 8.290 nan 0.000 0.466 342 S N 0.179 115.665 115.700 -0.357 0.000 2.546 342 S HA 0.118 4.586 4.470 -0.003 0.000 0.290 342 S C -0.652 173.868 174.600 -0.133 0.000 1.290 342 S CA -0.007 58.005 58.200 -0.313 0.000 1.069 342 S CB 0.050 63.083 63.200 -0.278 0.000 0.846 342 S HN 0.410 nan 8.310 nan 0.000 0.495 343 W N 3.180 124.419 121.300 -0.101 0.000 2.299 343 W HA 0.643 5.302 4.660 -0.003 0.000 0.319 343 W C -0.779 175.723 176.519 -0.030 0.000 1.008 343 W CA -1.745 55.570 57.345 -0.049 0.000 1.384 343 W CB -1.549 27.886 29.460 -0.042 0.000 1.220 343 W HN 1.170 nan 8.180 nan 0.000 0.402 352 W N 1.622 122.924 121.300 0.002 0.000 2.338 352 W HA -0.145 4.513 4.660 -0.003 0.000 0.304 352 W C 1.870 178.389 176.519 0.000 0.000 1.212 352 W CA 1.624 58.979 57.345 0.018 0.000 1.264 352 W CB -0.555 28.906 29.460 0.001 0.000 1.142 352 W HN 0.629 nan 8.180 nan 0.000 0.512 353 N N 1.226 119.889 118.700 -0.062 0.000 2.571 353 N HA 0.027 4.766 4.740 -0.003 0.000 0.189 353 N C 1.295 176.673 175.510 -0.221 0.000 1.154 353 N CA 1.584 54.528 53.050 -0.177 0.000 0.907 353 N CB -0.858 37.521 38.487 -0.179 0.000 0.977 353 N HN 0.525 nan 8.380 nan 0.000 0.449 354 R N 0.004 120.487 120.500 -0.028 0.000 2.472 354 R HA 0.200 4.539 4.340 -0.003 0.000 0.279 354 R C 0.643 177.067 176.300 0.206 0.000 0.953 354 R CA 0.033 56.202 56.100 0.114 0.000 1.088 354 R CB -0.877 29.467 30.300 0.075 0.000 1.197 354 R HN 0.253 nan 8.270 nan 0.000 0.536 355 T N 1.471 116.118 114.554 0.155 0.000 2.767 355 T HA 0.577 4.926 4.350 -0.003 0.000 0.284 355 T C 0.293 175.041 174.700 0.081 0.000 0.973 355 T CA -0.039 62.093 62.100 0.053 0.000 0.996 355 T CB 1.189 70.031 68.868 -0.044 0.000 0.927 355 T HN 0.689 nan 8.240 nan 0.000 0.456 356 R N 1.888 122.361 120.500 -0.046 0.000 2.410 356 R HA 0.546 4.884 4.340 -0.003 0.000 0.288 356 R C -0.667 175.481 176.300 -0.253 0.000 1.051 356 R CA -0.410 55.663 56.100 -0.045 0.000 1.021 356 R CB -0.333 29.891 30.300 -0.126 0.000 1.032 356 R HN 0.896 nan 8.270 nan 0.000 0.481 357 H N -0.416 118.746 119.070 0.154 0.000 2.547 357 H HA 0.580 5.134 4.556 -0.002 0.000 0.342 357 H C -1.009 174.434 175.328 0.193 0.000 1.048 357 H CA -0.661 55.521 56.048 0.223 0.000 1.204 357 H CB 2.217 32.124 29.762 0.242 0.000 1.493 357 H HN 0.409 nan 8.280 nan 0.000 0.511 358 V N 5.207 125.319 119.914 0.331 0.000 2.443 358 V HA 0.311 4.430 4.120 -0.003 0.000 0.293 358 V C -0.142 176.170 176.094 0.363 0.000 1.021 358 V CA -0.568 61.903 62.300 0.284 0.000 0.848 358 V CB 1.325 33.268 31.823 0.199 0.000 0.998 358 V HN 0.671 nan 8.190 nan 0.000 0.424 359 I N 5.756 126.494 120.570 0.280 0.000 2.336 359 I HA 0.494 4.663 4.170 -0.003 0.000 0.292 359 I C -0.516 175.696 176.117 0.158 0.000 0.991 359 I CA -0.371 61.060 61.300 0.219 0.000 1.227 359 I CB 1.696 39.739 38.000 0.072 0.000 1.366 359 I HN 0.458 nan 8.210 nan 0.000 0.466 360 I N 7.446 128.070 120.570 0.090 0.000 2.464 360 I HA 0.231 4.399 4.170 -0.003 0.000 0.277 360 I C -0.725 175.327 176.117 -0.107 0.000 1.040 360 I CA -0.579 60.658 61.300 -0.104 0.000 1.153 360 I CB 1.464 39.357 38.000 -0.180 0.000 1.274 360 I HN 0.349 nan 8.210 nan 0.000 0.469 361 L N 7.653 128.812 121.223 -0.107 0.000 2.276 361 L HA 0.527 4.866 4.340 -0.003 0.000 0.286 361 L C -0.516 176.354 176.870 0.001 0.000 1.061 361 L CA 0.164 55.001 54.840 -0.006 0.000 0.807 361 L CB 0.999 43.076 42.059 0.029 0.000 1.177 361 L HN 0.492 nan 8.230 nan 0.000 0.429 362 M N 5.688 125.345 119.600 0.095 0.000 2.043 362 M HA 0.408 4.886 4.480 -0.003 0.000 0.322 362 M C -0.372 176.019 176.300 0.153 0.000 0.962 362 M CA -0.182 55.197 55.300 0.131 0.000 0.927 362 M CB 1.441 34.106 32.600 0.109 0.000 1.466 362 M HN 0.751 nan 8.290 nan 0.000 0.412 363 T N -0.419 114.229 114.554 0.156 0.000 2.792 363 T HA 0.291 4.640 4.350 -0.003 0.000 0.303 363 T C -0.589 174.183 174.700 0.120 0.000 1.310 363 T CA -0.581 61.603 62.100 0.141 0.000 1.007 363 T CB 1.400 70.402 68.868 0.222 0.000 1.335 363 T HN 0.751 nan 8.240 nan 0.000 0.504 364 D N -0.131 120.326 120.400 0.096 0.000 2.340 364 D HA 0.273 4.911 4.640 -0.003 0.000 0.217 364 D C 1.485 177.839 176.300 0.089 0.000 1.081 364 D CA 0.815 54.863 54.000 0.080 0.000 0.842 364 D CB -0.370 40.462 40.800 0.054 0.000 0.934 364 D HN 1.189 nan 8.370 nan 0.000 0.511 365 G N 0.447 109.320 108.800 0.123 0.000 2.184 365 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.264 365 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.264 365 G C 0.218 175.199 174.900 0.134 0.000 0.975 365 G CA 0.355 45.541 45.100 0.143 0.000 0.642 365 G HN 0.433 nan 8.290 nan 0.000 0.536 366 L N 3.219 124.496 121.223 0.089 0.000 2.556 366 L HA 0.298 4.636 4.340 -0.003 0.000 0.245 366 L C 0.919 177.794 176.870 0.008 0.000 1.174 366 L CA -0.987 53.856 54.840 0.005 0.000 1.117 366 L CB -0.130 41.926 42.059 -0.004 0.000 1.409 366 L HN 0.431 nan 8.230 nan 0.000 0.411 367 H N 0.569 119.674 119.070 0.058 0.000 2.878 367 H HA 0.109 4.664 4.556 -0.003 0.000 0.290 367 H C -0.014 175.334 175.328 0.033 0.000 1.065 367 H CA -0.522 55.563 56.048 0.062 0.000 1.477 367 H CB 0.297 30.102 29.762 0.071 0.000 1.484 367 H HN 0.512 nan 8.280 nan 0.000 0.504 368 N N 3.217 121.928 118.700 0.017 0.000 2.235 368 N HA 0.157 4.895 4.740 -0.003 0.000 0.209 368 N C -0.354 175.172 175.510 0.027 0.000 1.122 368 N CA -0.218 52.819 53.050 -0.021 0.000 0.845 368 N CB 0.688 39.163 38.487 -0.020 0.000 1.004 368 N HN 0.476 nan 8.380 nan 0.000 0.499 369 M N -0.620 119.032 119.600 0.087 0.000 2.520 369 M HA 0.514 4.992 4.480 -0.003 0.000 0.283 369 M C -0.211 176.138 176.300 0.082 0.000 1.237 369 M CA -0.490 54.844 55.300 0.058 0.000 0.885 369 M CB 2.628 35.230 32.600 0.004 0.000 1.727 369 M HN 0.238 nan 8.290 nan 0.000 0.468 370 G N 0.805 109.627 108.800 0.036 0.000 2.760 370 G HA2 0.006 3.965 3.960 -0.003 0.000 0.246 370 G HA3 0.006 3.965 3.960 -0.003 0.000 0.246 370 G C -0.259 174.662 174.900 0.036 0.000 1.359 370 G CA -0.497 44.613 45.100 0.016 0.000 0.861 370 G HN 1.132 nan 8.290 nan 0.000 0.541 371 G N -1.082 107.716 108.800 -0.004 0.000 2.531 371 G HA2 0.497 4.456 3.960 -0.003 0.000 0.253 371 G HA3 0.497 4.456 3.960 -0.003 0.000 0.253 371 G C -0.375 174.503 174.900 -0.037 0.000 1.439 371 G CA 0.696 45.795 45.100 -0.003 0.000 1.056 371 G HN 0.895 nan 8.290 nan 0.000 0.555 372 D N -0.255 120.120 120.400 -0.042 0.000 2.317 372 D HA 0.263 4.901 4.640 -0.003 0.000 0.252 372 D C -1.360 174.849 176.300 -0.150 0.000 1.174 372 D CA -1.912 52.037 54.000 -0.086 0.000 0.866 372 D CB 1.629 42.414 40.800 -0.024 0.000 1.127 372 D HN -0.144 nan 8.370 nan 0.000 0.467 373 P HA -0.109 nan 4.420 nan 0.000 0.219 373 P C 1.578 178.795 177.300 -0.140 0.000 1.146 373 P CA 0.486 63.459 63.100 -0.211 0.000 0.808 373 P CB 0.245 31.783 31.700 -0.269 0.000 0.779 374 I N -0.857 119.648 120.570 -0.110 0.000 2.315 374 I HA -0.237 3.931 4.170 -0.003 0.000 0.251 374 I C 1.990 178.058 176.117 -0.081 0.000 1.125 374 I CA 1.792 63.044 61.300 -0.079 0.000 1.392 374 I CB -2.080 35.887 38.000 -0.054 0.000 1.065 374 I HN 0.055 nan 8.210 nan 0.000 0.424 375 T N 1.591 116.092 114.554 -0.088 0.000 2.624 375 T HA -0.163 4.185 4.350 -0.003 0.000 0.268 375 T C 2.173 176.805 174.700 -0.112 0.000 1.041 375 T CA 1.967 64.011 62.100 -0.093 0.000 1.159 375 T CB -0.364 68.446 68.868 -0.096 0.000 0.863 375 T HN 0.180 nan 8.240 nan 0.000 0.434 376 V N 1.818 121.654 119.914 -0.130 0.000 2.392 376 V HA -0.153 3.966 4.120 -0.003 0.000 0.249 376 V C 2.480 178.516 176.094 -0.097 0.000 1.059 376 V CA 1.202 63.414 62.300 -0.147 0.000 1.051 376 V CB -0.669 31.068 31.823 -0.142 0.000 0.658 376 V HN 0.452 nan 8.190 nan 0.000 0.455 377 I N 0.297 120.816 120.570 -0.085 0.000 2.226 377 I HA -0.192 3.976 4.170 -0.003 0.000 0.245 377 I C 2.332 178.417 176.117 -0.053 0.000 1.100 377 I CA 1.604 62.863 61.300 -0.067 0.000 1.374 377 I CB -1.303 36.655 38.000 -0.071 0.000 1.057 377 I HN 0.352 nan 8.210 nan 0.000 0.413 378 D N 0.917 121.281 120.400 -0.059 0.000 2.097 378 D HA -0.184 4.455 4.640 -0.003 0.000 0.195 378 D C 2.105 178.381 176.300 -0.039 0.000 0.989 378 D CA 1.214 55.185 54.000 -0.048 0.000 0.827 378 D CB -0.116 40.652 40.800 -0.053 0.000 0.966 378 D HN 0.460 nan 8.370 nan 0.000 0.456 379 E N 0.457 120.619 120.200 -0.064 0.000 2.058 379 E HA -0.147 4.201 4.350 -0.003 0.000 0.194 379 E C 2.429 179.082 176.600 0.088 0.000 0.997 379 E CA 0.604 56.971 56.400 -0.055 0.000 0.801 379 E CB -0.108 29.440 29.700 -0.253 0.000 0.746 379 E HN 0.309 nan 8.360 nan 0.000 0.450 380 I N 0.856 121.485 120.570 0.098 0.000 2.163 380 I HA -0.313 3.855 4.170 -0.003 0.000 0.243 380 I C 2.531 178.652 176.117 0.008 0.000 1.085 380 I CA 1.326 62.685 61.300 0.099 0.000 1.347 380 I CB -0.291 37.715 38.000 0.010 0.000 1.044 380 I HN 0.051 nan 8.210 nan 0.000 0.408 381 R N 0.741 121.236 120.500 -0.008 0.000 2.081 381 R HA -0.175 4.164 4.340 -0.003 0.000 0.235 381 R C 2.319 178.614 176.300 -0.009 0.000 1.131 381 R CA 1.879 57.970 56.100 -0.015 0.000 0.960 381 R CB -1.113 29.175 30.300 -0.019 0.000 0.856 381 R HN 0.567 nan 8.270 nan 0.000 0.436 382 D N 1.331 121.733 120.400 0.003 0.000 2.092 382 D HA -0.149 4.489 4.640 -0.003 0.000 0.193 382 D C 1.828 178.133 176.300 0.009 0.000 0.994 382 D CA 1.413 55.416 54.000 0.006 0.000 0.828 382 D CB -0.500 40.306 40.800 0.011 0.000 0.963 382 D HN 0.131 nan 8.370 nan 0.000 0.450 383 L N -0.300 120.945 121.223 0.036 0.000 2.043 383 L HA -0.006 4.332 4.340 -0.003 0.000 0.212 383 L C 2.093 178.927 176.870 -0.060 0.000 1.075 383 L CA 1.616 56.456 54.840 -0.001 0.000 0.752 383 L CB -0.339 41.710 42.059 -0.016 0.000 0.891 383 L HN 0.402 nan 8.230 nan 0.000 0.432 384 L N -0.876 120.306 121.223 -0.069 0.000 2.612 384 L HA 0.074 4.412 4.340 -0.003 0.000 0.230 384 L C 0.885 177.719 176.870 -0.062 0.000 1.140 384 L CA 0.314 55.107 54.840 -0.079 0.000 0.896 384 L CB -1.264 40.750 42.059 -0.075 0.000 1.065 384 L HN 0.379 nan 8.230 nan 0.000 0.447 385 Y N 0.405 120.678 120.300 -0.044 0.000 3.001 385 Y HA -0.214 4.334 4.550 -0.003 0.000 0.187 385 Y C -0.008 175.873 175.900 -0.031 0.000 1.462 385 Y CA 0.061 58.138 58.100 -0.039 0.000 0.936 385 Y CB -3.055 35.373 38.460 -0.053 0.000 1.337 385 Y HN 0.269 nan 8.280 nan 0.000 0.428 386 I N 1.341 121.904 120.570 -0.012 0.000 2.433 386 I HA 0.652 4.820 4.170 -0.003 0.000 0.292 386 I C 1.140 177.259 176.117 0.004 0.000 1.001 386 I CA -0.181 61.125 61.300 0.009 0.000 1.119 386 I CB 2.013 40.029 38.000 0.027 0.000 1.289 386 I HN 1.449 nan 8.210 nan 0.000 0.438 387 G N 4.418 113.223 108.800 0.009 0.000 2.160 387 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.244 387 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.244 387 G C 0.490 175.389 174.900 -0.002 0.000 1.022 387 G CA 0.178 45.280 45.100 0.003 0.000 0.741 387 G HN 0.580 nan 8.290 nan 0.000 0.508 388 K N 0.452 120.851 120.400 -0.003 0.000 2.183 388 K HA 0.417 4.735 4.320 -0.003 0.000 0.218 388 K C 1.512 178.109 176.600 -0.003 0.000 1.025 388 K CA 1.253 57.537 56.287 -0.006 0.000 0.944 388 K CB -0.699 31.794 32.500 -0.011 0.000 0.936 388 K HN 0.609 nan 8.250 nan 0.000 0.460 389 D N 1.095 121.494 120.400 -0.003 0.000 2.312 389 D HA 0.506 5.145 4.640 -0.003 0.000 0.252 389 D C 0.265 176.568 176.300 0.005 0.000 1.150 389 D CA 0.101 54.101 54.000 -0.000 0.000 0.870 389 D CB 0.176 40.975 40.800 -0.002 0.000 1.153 389 D HN 0.360 nan 8.370 nan 0.000 0.457 393 P HA -0.134 nan 4.420 nan 0.000 0.216 393 P C -0.353 176.987 177.300 0.066 0.000 1.157 393 P CA 1.443 64.567 63.100 0.039 0.000 0.880 393 P CB 0.084 31.806 31.700 0.037 0.000 0.791 394 R N -2.302 118.271 120.500 0.122 0.000 3.656 394 R HA -0.170 4.168 4.340 -0.003 0.000 0.297 394 R C 0.780 177.235 176.300 0.259 0.000 1.166 394 R CA 0.265 56.518 56.100 0.255 0.000 0.799 394 R CB -1.935 28.429 30.300 0.108 0.000 1.285 394 R HN 0.315 nan 8.270 nan 0.000 0.477 395 E N 0.528 120.809 120.200 0.136 0.000 2.204 395 E HA -0.134 4.214 4.350 -0.003 0.000 0.194 395 E C 0.958 177.593 176.600 0.058 0.000 0.989 395 E CA 0.959 57.404 56.400 0.075 0.000 0.824 395 E CB 0.039 29.755 29.700 0.026 0.000 0.756 395 E HN 0.366 nan 8.360 nan 0.000 0.477 396 D N -0.317 120.101 120.400 0.030 0.000 2.378 396 D HA -0.118 4.521 4.640 -0.003 0.000 0.222 396 D C 0.905 177.059 176.300 -0.242 0.000 0.980 396 D CA 0.597 54.522 54.000 -0.126 0.000 0.907 396 D CB -0.170 40.488 40.800 -0.236 0.000 0.899 396 D HN 0.319 nan 8.370 nan 0.000 0.527 397 Y N -0.499 119.828 120.300 0.045 0.000 2.466 397 Y HA 0.252 4.800 4.550 -0.002 0.000 0.272 397 Y C 0.445 176.421 175.900 0.126 0.000 1.169 397 Y CA -0.262 57.887 58.100 0.082 0.000 1.285 397 Y CB 0.513 39.031 38.460 0.096 0.000 1.078 397 Y HN -0.126 nan 8.280 nan 0.000 0.523 398 L N 0.194 121.515 121.223 0.163 0.000 2.455 398 L HA 0.532 4.871 4.340 -0.003 0.000 0.264 398 L C -1.738 175.151 176.870 0.033 0.000 0.968 398 L CA -0.601 54.311 54.840 0.121 0.000 0.827 398 L CB 2.055 44.159 42.059 0.075 0.000 1.317 398 L HN -0.152 nan 8.230 nan 0.000 0.407 399 D N 3.994 124.416 120.400 0.037 0.000 2.936 399 D HA 0.454 5.092 4.640 -0.003 0.000 0.238 399 D C -1.371 174.895 176.300 -0.057 0.000 1.248 399 D CA -0.153 53.812 54.000 -0.057 0.000 0.903 399 D CB 2.854 43.688 40.800 0.057 0.000 1.544 399 D HN 0.290 nan 8.370 nan 0.000 0.543 400 V N 3.232 123.034 119.914 -0.186 0.000 2.326 400 V HA 0.287 4.405 4.120 -0.003 0.000 0.281 400 V C -0.894 175.139 176.094 -0.102 0.000 1.015 400 V CA -0.637 61.608 62.300 -0.093 0.000 0.823 400 V CB 0.363 32.127 31.823 -0.098 0.000 1.009 400 V HN 0.401 nan 8.190 nan 0.000 0.436 401 Y N 3.022 123.352 120.300 0.049 0.000 2.342 401 Y HA 0.664 5.213 4.550 -0.002 0.000 0.334 401 Y C 0.143 175.952 175.900 -0.152 0.000 1.067 401 Y CA -0.737 57.364 58.100 0.001 0.000 1.128 401 Y CB 2.086 40.463 38.460 -0.139 0.000 1.200 401 Y HN 0.363 nan 8.280 nan 0.000 0.464 402 V N 4.887 124.884 119.914 0.138 0.000 2.483 402 V HA 0.348 4.467 4.120 -0.003 0.000 0.297 402 V C -0.795 175.497 176.094 0.331 0.000 1.027 402 V CA -1.149 61.212 62.300 0.101 0.000 0.855 402 V CB 1.144 33.043 31.823 0.126 0.000 0.995 402 V HN 0.620 nan 8.190 nan 0.000 0.424 403 F N 2.934 122.953 119.950 0.115 0.000 2.332 403 F HA 0.496 5.021 4.527 -0.003 0.000 0.368 403 F C 1.216 177.053 175.800 0.062 0.000 1.110 403 F CA -0.916 57.129 58.000 0.075 0.000 1.087 403 F CB 1.594 40.621 39.000 0.045 0.000 1.235 403 F HN 0.641 nan 8.300 nan 0.000 0.470 404 G N 3.481 112.425 108.800 0.240 0.000 2.335 404 G HA2 0.324 4.283 3.960 -0.003 0.000 0.268 404 G HA3 0.324 4.283 3.960 -0.003 0.000 0.268 404 G C -0.398 174.565 174.900 0.105 0.000 1.228 404 G CA -0.230 44.957 45.100 0.146 0.000 0.968 404 G HN 0.413 nan 8.290 nan 0.000 0.459 405 V N 3.142 123.112 119.914 0.093 0.000 2.481 405 V HA 0.818 4.936 4.120 -0.003 0.000 0.286 405 V C 1.035 177.151 176.094 0.037 0.000 1.042 405 V CA 0.901 63.236 62.300 0.058 0.000 0.928 405 V CB 0.441 32.298 31.823 0.058 0.000 0.986 405 V HN 1.627 nan 8.190 nan 0.000 0.462 406 G N 6.427 115.237 108.800 0.017 0.000 2.757 406 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.638 406 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.638 406 G C -2.118 172.787 174.900 0.008 0.000 1.344 406 G CA -0.152 44.953 45.100 0.008 0.000 0.855 406 G HN 0.583 nan 8.290 nan 0.000 0.537 407 P HA 0.223 nan 4.420 nan 0.000 0.222 407 P C 0.881 178.186 177.300 0.008 0.000 1.157 407 P CA 0.686 63.788 63.100 0.003 0.000 0.816 407 P CB 0.200 31.898 31.700 -0.003 0.000 0.813 408 L N 0.245 121.474 121.223 0.010 0.000 2.475 408 L HA 0.309 4.648 4.340 -0.003 0.000 0.253 408 L C -0.509 176.373 176.870 0.020 0.000 1.137 408 L CA -0.609 54.238 54.840 0.012 0.000 1.058 408 L CB 0.595 42.660 42.059 0.009 0.000 1.382 408 L HN -0.273 nan 8.230 nan 0.000 0.416 409 V N 1.183 121.112 119.914 0.025 0.000 2.630 409 V HA 0.198 4.316 4.120 -0.003 0.000 0.305 409 V C 0.239 176.354 176.094 0.035 0.000 1.046 409 V CA -0.660 61.662 62.300 0.036 0.000 0.934 409 V CB 2.332 34.182 31.823 0.045 0.000 1.003 409 V HN 0.663 nan 8.190 nan 0.000 0.451 410 N N 3.103 121.828 118.700 0.042 0.000 2.918 410 N HA 0.098 4.836 4.740 -0.003 0.000 0.247 410 N C 0.960 176.500 175.510 0.050 0.000 1.117 410 N CA -0.487 52.586 53.050 0.038 0.000 1.005 410 N CB 0.492 38.998 38.487 0.032 0.000 1.297 410 N HN 0.620 nan 8.380 nan 0.000 0.513 411 Q N 1.274 121.102 119.800 0.046 0.000 2.197 411 Q HA -0.137 4.201 4.340 -0.003 0.000 0.207 411 Q C 1.683 177.715 176.000 0.054 0.000 0.984 411 Q CA 1.254 57.088 55.803 0.053 0.000 0.869 411 Q CB 0.110 28.875 28.738 0.045 0.000 0.906 411 Q HN 0.582 nan 8.270 nan 0.000 0.426 412 V N 1.217 121.159 119.914 0.046 0.000 2.261 412 V HA -0.291 3.828 4.120 -0.003 0.000 0.246 412 V C 1.884 178.012 176.094 0.056 0.000 1.047 412 V CA 2.063 64.390 62.300 0.045 0.000 1.015 412 V CB -0.686 31.158 31.823 0.035 0.000 0.642 412 V HN 0.461 nan 8.190 nan 0.000 0.446 413 N N -0.139 118.604 118.700 0.071 0.000 2.120 413 N HA -0.135 4.603 4.740 -0.003 0.000 0.188 413 N C 1.883 177.446 175.510 0.089 0.000 1.024 413 N CA 1.386 54.495 53.050 0.099 0.000 0.852 413 N CB -0.183 38.392 38.487 0.147 0.000 1.003 413 N HN 0.409 nan 8.380 nan 0.000 0.424 414 I N 1.403 122.027 120.570 0.089 0.000 2.226 414 I HA -0.258 3.910 4.170 -0.003 0.000 0.245 414 I C 1.696 177.860 176.117 0.078 0.000 1.100 414 I CA 1.232 62.588 61.300 0.092 0.000 1.374 414 I CB -0.315 37.748 38.000 0.104 0.000 1.057 414 I HN 0.225 nan 8.210 nan 0.000 0.413 415 N N 0.690 119.431 118.700 0.069 0.000 2.166 415 N HA -0.148 4.590 4.740 -0.003 0.000 0.186 415 N C 1.993 177.525 175.510 0.036 0.000 1.019 415 N CA 1.045 54.129 53.050 0.057 0.000 0.856 415 N CB -0.144 38.373 38.487 0.050 0.000 0.993 415 N HN 0.316 nan 8.380 nan 0.000 0.426 416 A N 1.317 124.157 122.820 0.034 0.000 1.908 416 A HA -0.113 4.205 4.320 -0.003 0.000 0.218 416 A C 2.088 179.671 177.584 -0.002 0.000 1.181 416 A CA 1.205 53.252 52.037 0.018 0.000 0.627 416 A CB -0.587 18.430 19.000 0.028 0.000 0.818 416 A HN 0.193 nan 8.150 nan 0.000 0.445 417 L N -1.038 120.187 121.223 0.003 0.000 2.307 417 L HA 0.151 4.490 4.340 -0.003 0.000 0.211 417 L C 1.595 178.444 176.870 -0.035 0.000 1.099 417 L CA 0.101 54.928 54.840 -0.021 0.000 0.816 417 L CB -0.421 41.627 42.059 -0.017 0.000 0.952 417 L HN 0.386 nan 8.230 nan 0.000 0.455 418 A N -0.002 122.810 122.820 -0.014 0.000 2.425 418 A HA 0.271 4.590 4.320 -0.003 0.000 0.242 418 A C 0.661 178.163 177.584 -0.138 0.000 1.077 418 A CA -0.169 51.845 52.037 -0.037 0.000 0.781 418 A CB 0.204 19.236 19.000 0.054 0.000 1.020 418 A HN 0.171 nan 8.150 nan 0.000 0.494 419 S N 0.424 115.934 115.700 -0.316 0.000 2.569 419 S HA 0.165 4.633 4.470 -0.003 0.000 0.274 419 S C 0.143 174.488 174.600 -0.426 0.000 1.353 419 S CA 0.246 58.145 58.200 -0.502 0.000 1.023 419 S CB 0.185 62.798 63.200 -0.979 0.000 0.876 419 S HN 0.522 nan 8.310 nan 0.000 0.540 420 K N 2.327 122.553 120.400 -0.291 0.000 2.687 420 K HA 0.272 4.590 4.320 -0.003 0.000 0.197 420 K C -1.159 175.377 176.600 -0.106 0.000 1.049 420 K CA -0.309 55.894 56.287 -0.140 0.000 1.030 420 K CB 1.029 33.484 32.500 -0.074 0.000 1.261 420 K HN 0.383 nan 8.250 nan 0.000 0.565 421 K N 1.561 121.914 120.400 -0.078 0.000 2.292 421 K HA 0.244 4.563 4.320 -0.003 0.000 0.257 421 K C -0.817 175.819 176.600 0.060 0.000 0.940 421 K CA -1.081 55.205 56.287 -0.001 0.000 0.811 421 K CB 1.519 34.036 32.500 0.027 0.000 1.120 421 K HN 0.266 nan 8.250 nan 0.000 0.428 422 D N 1.948 122.372 120.400 0.039 0.000 2.506 422 D HA -0.075 4.564 4.640 -0.003 0.000 0.234 422 D C 0.345 176.679 176.300 0.058 0.000 1.143 422 D CA 0.911 54.937 54.000 0.043 0.000 0.871 422 D CB 0.135 40.952 40.800 0.029 0.000 1.190 422 D HN 0.664 nan 8.370 nan 0.000 0.459 423 N N 0.026 118.759 118.700 0.056 0.000 2.753 423 N HA -0.222 4.517 4.740 -0.003 0.000 0.251 423 N C -0.609 174.946 175.510 0.075 0.000 1.097 423 N CA 0.719 53.803 53.050 0.057 0.000 0.786 423 N CB -0.446 38.068 38.487 0.046 0.000 1.137 423 N HN 0.526 nan 8.380 nan 0.000 0.566 424 E N -0.026 120.234 120.200 0.101 0.000 2.369 424 E HA 0.434 4.783 4.350 -0.003 0.000 0.270 424 E C -0.907 175.778 176.600 0.142 0.000 0.909 424 E CA -0.734 55.736 56.400 0.118 0.000 0.775 424 E CB 1.781 31.583 29.700 0.170 0.000 1.270 424 E HN -0.026 nan 8.360 nan 0.000 0.445 425 Q N 0.733 120.583 119.800 0.084 0.000 2.333 425 Q HA 0.300 4.638 4.340 -0.003 0.000 0.267 425 Q C -1.114 174.910 176.000 0.041 0.000 1.012 425 Q CA -0.135 55.738 55.803 0.116 0.000 0.824 425 Q CB 1.021 29.824 28.738 0.108 0.000 1.290 425 Q HN 0.598 nan 8.270 nan 0.000 0.449 426 H N 1.101 120.260 119.070 0.149 0.000 3.058 426 H HA 0.430 4.985 4.556 -0.002 0.000 0.266 426 H C -0.775 174.717 175.328 0.273 0.000 1.135 426 H CA 0.185 56.327 56.048 0.157 0.000 1.174 426 H CB 1.192 30.856 29.762 -0.163 0.000 1.581 426 H HN 0.244 nan 8.280 nan 0.000 0.553 427 V N 0.641 120.740 119.914 0.309 0.000 2.540 427 V HA 0.440 4.559 4.120 -0.003 0.000 0.302 427 V C -0.477 175.758 176.094 0.235 0.000 1.035 427 V CA -0.716 61.749 62.300 0.275 0.000 0.873 427 V CB 1.932 33.864 31.823 0.182 0.000 0.992 427 V HN 0.255 nan 8.190 nan 0.000 0.428 428 c N 3.736 122.488 118.600 0.253 0.000 2.782 428 c HA 0.547 5.116 4.570 -0.003 0.000 0.328 428 c C -0.220 173.902 174.090 0.054 0.000 1.145 428 c CA -1.284 55.097 56.329 0.087 0.000 1.358 428 c CB 2.028 44.482 42.510 -0.094 0.000 1.841 428 c HN 0.863 nan 8.230 nan 0.000 0.477 429 K N 1.190 121.592 120.400 0.004 0.000 2.270 429 K HA 0.351 4.670 4.320 -0.003 0.000 0.276 429 K C 0.837 177.390 176.600 -0.078 0.000 1.023 429 K CA -0.222 56.064 56.287 -0.001 0.000 0.955 429 K CB 0.754 33.252 32.500 -0.003 0.000 0.975 429 K HN 0.449 nan 8.250 nan 0.000 0.471 430 V N 3.940 123.814 119.914 -0.065 0.000 2.490 430 V HA -0.287 3.832 4.120 -0.003 0.000 0.250 430 V C 1.793 177.813 176.094 -0.123 0.000 1.061 430 V CA 2.015 64.239 62.300 -0.127 0.000 1.064 430 V CB -0.698 31.089 31.823 -0.060 0.000 0.670 430 V HN 0.804 nan 8.190 nan 0.000 0.461 431 K N 0.618 120.970 120.400 -0.081 0.000 2.211 431 K HA -0.119 4.199 4.320 -0.003 0.000 0.203 431 K C 0.849 177.397 176.600 -0.086 0.000 1.050 431 K CA 1.184 57.426 56.287 -0.075 0.000 0.945 431 K CB -0.260 32.210 32.500 -0.050 0.000 0.732 431 K HN 0.405 nan 8.250 nan 0.000 0.451 432 D N 1.325 121.670 120.400 -0.091 0.000 2.344 432 D HA 0.060 4.698 4.640 -0.003 0.000 0.253 432 D C 0.545 176.769 176.300 -0.127 0.000 1.255 432 D CA 0.034 53.980 54.000 -0.090 0.000 0.894 432 D CB 0.733 41.492 40.800 -0.069 0.000 1.067 432 D HN 0.177 nan 8.370 nan 0.000 0.492 433 M N 2.186 121.715 119.600 -0.119 0.000 2.447 433 M HA -0.023 4.455 4.480 -0.003 0.000 0.264 433 M C 1.445 177.662 176.300 -0.139 0.000 1.095 433 M CA 0.540 55.756 55.300 -0.141 0.000 1.125 433 M CB 0.248 32.770 32.600 -0.130 0.000 1.389 433 M HN 0.233 nan 8.290 nan 0.000 0.459 434 E N 0.183 120.316 120.200 -0.112 0.000 2.047 434 E HA -0.188 4.161 4.350 -0.003 0.000 0.191 434 E C 2.051 178.614 176.600 -0.062 0.000 0.987 434 E CA 1.292 57.632 56.400 -0.100 0.000 0.799 434 E CB -0.504 29.160 29.700 -0.060 0.000 0.752 434 E HN 0.478 nan 8.360 nan 0.000 0.449 435 c N 0.188 118.753 118.600 -0.058 0.000 2.432 435 c HA -0.086 4.482 4.570 -0.003 0.000 0.277 435 c C 2.420 176.462 174.090 -0.080 0.000 1.249 435 c CA 0.665 56.970 56.329 -0.039 0.000 1.725 435 c CB -1.036 41.445 42.510 -0.047 0.000 2.028 435 c HN 0.390 nan 8.230 nan 0.000 0.477 436 L N 0.405 121.521 121.223 -0.179 0.000 2.141 436 L HA -0.126 4.212 4.340 -0.003 0.000 0.209 436 L C 2.661 179.458 176.870 -0.122 0.000 1.094 436 L CA 1.978 56.662 54.840 -0.260 0.000 0.763 436 L CB -0.806 41.038 42.059 -0.357 0.000 0.908 436 L HN 0.535 nan 8.230 nan 0.000 0.437 437 E N 0.272 120.421 120.200 -0.085 0.000 2.072 437 E HA -0.229 4.119 4.350 -0.003 0.000 0.191 437 E C 1.567 178.289 176.600 0.204 0.000 0.985 437 E CA 1.304 57.694 56.400 -0.015 0.000 0.801 437 E CB 0.175 29.785 29.700 -0.149 0.000 0.750 437 E HN 0.388 nan 8.360 nan 0.000 0.452 438 D N 0.170 120.682 120.400 0.187 0.000 2.117 438 D HA -0.144 4.495 4.640 -0.003 0.000 0.197 438 D C 2.075 178.501 176.300 0.210 0.000 0.987 438 D CA 0.980 55.150 54.000 0.283 0.000 0.829 438 D CB -0.263 40.651 40.800 0.189 0.000 0.961 438 D HN 0.092 nan 8.370 nan 0.000 0.460 439 V N 1.109 121.076 119.914 0.089 0.000 2.252 439 V HA -0.289 3.829 4.120 -0.003 0.000 0.249 439 V C 2.198 178.242 176.094 -0.085 0.000 1.056 439 V CA 1.712 64.002 62.300 -0.017 0.000 1.022 439 V CB -0.713 31.044 31.823 -0.111 0.000 0.641 439 V HN 0.119 nan 8.190 nan 0.000 0.445 440 F N 0.416 120.242 119.950 -0.205 0.000 2.063 440 F HA -0.315 4.210 4.527 -0.002 0.000 0.298 440 F C 2.170 177.748 175.800 -0.370 0.000 1.105 440 F CA 2.125 59.912 58.000 -0.356 0.000 1.215 440 F CB -0.508 38.168 39.000 -0.540 0.000 0.972 440 F HN 0.231 nan 8.300 nan 0.000 0.483 441 Y N 0.182 120.527 120.300 0.075 0.000 2.639 441 Y HA -0.106 4.442 4.550 -0.003 0.000 0.297 441 Y C 2.289 178.165 175.900 -0.040 0.000 1.151 441 Y CA 1.079 59.207 58.100 0.047 0.000 1.335 441 Y CB -0.726 37.874 38.460 0.233 0.000 0.994 441 Y HN 0.299 nan 8.280 nan 0.000 0.548 442 Q N -1.234 118.585 119.800 0.032 0.000 2.339 442 Q HA -0.000 4.338 4.340 -0.003 0.000 0.205 442 Q C 1.968 177.952 176.000 -0.026 0.000 0.925 442 Q CA 0.638 56.468 55.803 0.044 0.000 0.898 442 Q CB 0.068 28.861 28.738 0.092 0.000 1.013 442 Q HN 0.529 nan 8.270 nan 0.000 0.504 443 M N -0.055 119.439 119.600 -0.177 0.000 2.248 443 M HA 0.015 4.493 4.480 -0.003 0.000 0.265 443 M C 0.194 176.308 176.300 -0.311 0.000 1.079 443 M CA 0.719 55.886 55.300 -0.221 0.000 1.150 443 M CB 0.560 32.953 32.600 -0.345 0.000 1.366 443 M HN 0.015 nan 8.290 nan 0.000 0.433 444 I N 0.407 120.663 120.570 -0.523 0.000 2.392 444 I HA 0.158 4.327 4.170 -0.003 0.000 0.295 444 I C -0.620 175.377 176.117 -0.200 0.000 0.985 444 I CA -0.821 60.208 61.300 -0.452 0.000 1.221 444 I CB 1.038 38.531 38.000 -0.846 0.000 1.366 444 I HN -0.024 nan 8.210 nan 0.000 0.467 445 D N 5.107 125.463 120.400 -0.073 0.000 2.393 445 D HA 0.109 4.748 4.640 -0.003 0.000 0.232 445 D C 1.191 177.570 176.300 0.132 0.000 1.192 445 D CA -0.103 53.914 54.000 0.029 0.000 0.882 445 D CB 0.985 41.796 40.800 0.019 0.000 1.038 445 D HN 0.310 nan 8.370 nan 0.000 0.499 446 E N 2.617 122.938 120.200 0.202 0.000 2.086 446 E HA -0.301 4.048 4.350 -0.003 0.000 0.200 446 E C 2.192 178.921 176.600 0.215 0.000 1.012 446 E CA 1.508 58.093 56.400 0.309 0.000 0.812 446 E CB -0.667 29.209 29.700 0.293 0.000 0.743 446 E HN 0.718 nan 8.360 nan 0.000 0.453 447 S N 1.750 117.532 115.700 0.137 0.000 2.400 447 S HA -0.239 4.230 4.470 -0.003 0.000 0.234 447 S C 1.901 176.563 174.600 0.104 0.000 1.049 447 S CA 1.582 59.841 58.200 0.099 0.000 1.039 447 S CB -0.380 62.858 63.200 0.064 0.000 0.856 447 S HN 0.095 nan 8.310 nan 0.000 0.465 448 Q N 0.300 120.167 119.800 0.112 0.000 2.488 448 Q HA 0.096 4.435 4.340 -0.003 0.000 0.211 448 Q C 1.081 177.157 176.000 0.126 0.000 0.967 448 Q CA 0.670 56.535 55.803 0.104 0.000 0.926 448 Q CB -0.106 28.685 28.738 0.090 0.000 0.992 448 Q HN 0.576 nan 8.270 nan 0.000 0.506 449 S N -0.288 115.508 115.700 0.161 0.000 2.701 449 S HA 0.265 4.734 4.470 -0.003 0.000 0.242 449 S C 1.421 176.077 174.600 0.094 0.000 1.025 449 S CA -0.283 57.995 58.200 0.130 0.000 1.016 449 S CB 0.449 63.745 63.200 0.159 0.000 0.977 449 S HN 0.220 nan 8.310 nan 0.000 0.546 450 L N 1.721 123.015 121.223 0.120 0.000 2.201 450 L HA -0.049 4.290 4.340 -0.003 0.000 0.212 450 L C 2.226 179.194 176.870 0.164 0.000 1.105 450 L CA 1.247 56.167 54.840 0.133 0.000 0.775 450 L CB -0.357 41.791 42.059 0.149 0.000 0.913 450 L HN 0.387 nan 8.230 nan 0.000 0.440 451 S N -0.894 114.897 115.700 0.151 0.000 2.631 451 S HA 0.138 4.606 4.470 -0.003 0.000 0.217 451 S C 0.385 175.032 174.600 0.078 0.000 0.958 451 S CA -0.327 57.982 58.200 0.181 0.000 0.920 451 S CB -0.323 62.960 63.200 0.138 0.000 0.776 451 S HN 0.062 nan 8.310 nan 0.000 0.517 452 L N 3.105 124.341 121.223 0.022 0.000 2.276 452 L HA 0.401 4.740 4.340 -0.003 0.000 0.286 452 L C 0.744 177.577 176.870 -0.061 0.000 1.061 452 L CA -0.667 54.163 54.840 -0.017 0.000 0.807 452 L CB 0.692 42.738 42.059 -0.021 0.000 1.177 452 L HN 0.480 nan 8.230 nan 0.000 0.429 453 c N 1.009 119.574 118.600 -0.058 0.000 2.595 453 c HA 0.695 5.263 4.570 -0.003 0.000 0.384 453 c C 1.482 175.569 174.090 -0.005 0.000 1.289 453 c CA -0.246 56.045 56.329 -0.064 0.000 2.372 453 c CB 0.092 42.558 42.510 -0.073 0.000 2.593 453 c HN 1.230 nan 8.230 nan 0.000 0.639 454 G N 2.099 110.923 108.800 0.041 0.000 2.203 454 G HA2 -0.191 3.768 3.960 -0.003 0.000 0.263 454 G HA3 -0.191 3.768 3.960 -0.003 0.000 0.263 454 G C -0.013 175.055 174.900 0.280 0.000 1.012 454 G CA 0.609 45.800 45.100 0.152 0.000 0.749 454 G HN 0.833 nan 8.290 nan 0.000 0.512 455 M N -0.288 119.417 119.600 0.176 0.000 2.314 455 M HA 0.632 5.111 4.480 -0.003 0.000 0.342 455 M C 0.195 176.606 176.300 0.185 0.000 1.171 455 M CA -0.446 54.930 55.300 0.128 0.000 1.098 455 M CB 1.600 34.194 32.600 -0.010 0.000 1.559 455 M HN -0.017 nan 8.290 nan 0.000 0.459 456 V N 1.826 121.852 119.914 0.187 0.000 2.808 456 V HA 0.299 4.418 4.120 -0.003 0.000 0.308 456 V C -1.580 174.678 176.094 0.274 0.000 1.099 456 V CA -0.877 61.522 62.300 0.164 0.000 0.920 456 V CB 2.471 34.326 31.823 0.054 0.000 1.014 456 V HN 0.947 nan 8.190 nan 0.000 0.425 457 W N 3.494 124.864 121.300 0.118 0.000 2.357 457 W HA 0.452 5.110 4.660 -0.003 0.000 0.317 457 W C 0.889 177.479 176.519 0.117 0.000 1.101 457 W CA -0.224 57.227 57.345 0.176 0.000 1.380 457 W CB 0.951 30.471 29.460 0.100 0.000 1.266 457 W HN 0.738 nan 8.180 nan 0.000 0.419 458 E N 2.596 122.742 120.200 -0.090 0.000 2.479 458 E HA -0.082 4.267 4.350 -0.003 0.000 0.193 458 E C 0.202 176.603 176.600 -0.332 0.000 1.049 458 E CA -0.145 56.169 56.400 -0.144 0.000 0.870 458 E CB -0.024 29.643 29.700 -0.054 0.000 0.944 458 E HN 0.430 nan 8.360 nan 0.000 0.492 459 H N 1.226 119.758 119.070 -0.897 0.000 3.073 459 H HA -0.100 4.454 4.556 -0.003 0.000 0.340 459 H C 1.697 176.725 175.328 -0.500 0.000 1.054 459 H CA 0.759 56.256 56.048 -0.918 0.000 1.372 459 H CB 0.728 29.339 29.762 -1.918 0.000 1.314 459 H HN 0.059 nan 8.280 nan 0.000 0.603 460 R N 3.117 123.269 120.500 -0.581 0.000 2.159 460 R HA -0.130 4.208 4.340 -0.003 0.000 0.237 460 R C 1.114 177.409 176.300 -0.009 0.000 1.131 460 R CA 1.745 57.696 56.100 -0.247 0.000 0.982 460 R CB -0.109 30.024 30.300 -0.278 0.000 0.868 460 R HN 0.519 nan 8.270 nan 0.000 0.453 461 K N 1.090 121.638 120.400 0.247 0.000 2.459 461 K HA 0.072 4.390 4.320 -0.003 0.000 0.193 461 K C 0.862 177.592 176.600 0.216 0.000 1.030 461 K CA 0.426 56.849 56.287 0.228 0.000 1.026 461 K CB 0.322 32.972 32.500 0.250 0.000 0.809 461 K HN 0.319 nan 8.250 nan 0.000 0.504 462 G N 1.693 110.622 108.800 0.215 0.000 2.544 462 G HA2 0.068 4.026 3.960 -0.003 0.000 0.242 462 G HA3 0.068 4.026 3.960 -0.003 0.000 0.242 462 G C 0.360 175.423 174.900 0.271 0.000 1.247 462 G CA -0.317 44.940 45.100 0.261 0.000 0.840 462 G HN 0.186 nan 8.290 nan 0.000 0.578 463 T N -1.174 113.669 114.554 0.483 0.000 2.902 463 T HA 0.278 4.626 4.350 -0.003 0.000 0.287 463 T C 0.826 175.480 174.700 -0.077 0.000 1.048 463 T CA -0.056 62.126 62.100 0.137 0.000 0.941 463 T CB 0.982 69.914 68.868 0.106 0.000 1.432 463 T HN 0.235 nan 8.240 nan 0.000 0.586 464 D N -0.421 119.747 120.400 -0.386 0.000 2.178 464 D HA 0.011 4.649 4.640 -0.003 0.000 0.202 464 D C 1.743 177.724 176.300 -0.531 0.000 0.974 464 D CA 1.353 55.050 54.000 -0.506 0.000 0.841 464 D CB -0.424 39.966 40.800 -0.683 0.000 0.953 464 D HN 0.673 nan 8.370 nan 0.000 0.478 465 Y N -0.190 119.990 120.300 -0.200 0.000 2.395 465 Y HA -0.043 4.506 4.550 -0.003 0.000 0.293 465 Y C 2.474 178.174 175.900 -0.333 0.000 1.123 465 Y CA 0.597 58.517 58.100 -0.301 0.000 1.227 465 Y CB -0.218 38.051 38.460 -0.319 0.000 1.012 465 Y HN 0.152 nan 8.280 nan 0.000 0.552 466 H N 0.702 119.763 119.070 -0.015 0.000 2.363 466 H HA -0.034 4.521 4.556 -0.003 0.000 0.301 466 H C 1.714 176.995 175.328 -0.079 0.000 1.074 466 H CA 1.244 57.310 56.048 0.029 0.000 1.354 466 H CB 0.049 29.934 29.762 0.204 0.000 1.397 466 H HN 0.363 nan 8.280 nan 0.000 0.516 467 K N 0.532 120.904 120.400 -0.047 0.000 2.217 467 K HA -0.076 4.243 4.320 -0.003 0.000 0.202 467 K C 0.265 176.572 176.600 -0.489 0.000 1.051 467 K CA 0.805 56.975 56.287 -0.194 0.000 0.952 467 K CB 0.265 32.669 32.500 -0.160 0.000 0.736 467 K HN 0.131 nan 8.250 nan 0.000 0.453 468 Q N -0.850 118.567 119.800 -0.639 0.000 3.230 468 Q HA 0.144 4.483 4.340 -0.003 0.000 0.303 468 Q C -2.328 172.978 176.000 -1.156 0.000 0.884 468 Q CA -1.322 53.742 55.803 -1.233 0.000 0.859 468 Q CB 1.471 29.753 28.738 -0.760 0.000 1.432 468 Q HN -0.057 nan 8.270 nan 0.000 0.403 469 P HA -0.163 nan 4.420 nan 0.000 0.219 469 P C 0.411 177.487 177.300 -0.372 0.000 1.146 469 P CA 0.993 63.808 63.100 -0.476 0.000 0.808 469 P CB 0.023 31.576 31.700 -0.245 0.000 0.779 470 W N -1.245 120.016 121.300 -0.066 0.000 2.737 470 W HA 0.267 4.925 4.660 -0.002 0.000 0.262 470 W C 0.476 176.990 176.519 -0.008 0.000 1.282 470 W CA -0.255 57.063 57.345 -0.044 0.000 1.386 470 W CB -1.669 27.759 29.460 -0.054 0.000 1.099 470 W HN -0.212 nan 8.180 nan 0.000 0.621 471 Q N 2.335 121.880 119.800 -0.425 0.000 2.286 471 Q HA 0.359 4.697 4.340 -0.003 0.000 0.290 471 Q C -0.598 175.411 176.000 0.016 0.000 1.049 471 Q CA 0.847 56.605 55.803 -0.074 0.000 0.923 471 Q CB 0.712 29.327 28.738 -0.205 0.000 1.183 471 Q HN 0.286 nan 8.270 nan 0.000 0.383 472 A N 4.554 127.430 122.820 0.093 0.000 2.353 472 A HA 0.508 4.827 4.320 -0.003 0.000 0.299 472 A C -0.996 176.635 177.584 0.079 0.000 1.089 472 A CA -0.787 51.294 52.037 0.075 0.000 0.736 472 A CB 0.971 20.028 19.000 0.095 0.000 1.195 472 A HN 0.662 nan 8.150 nan 0.000 0.447 473 K N 2.309 122.744 120.400 0.058 0.000 2.205 473 K HA 0.682 5.000 4.320 -0.003 0.000 0.279 473 K C -1.077 175.557 176.600 0.057 0.000 1.027 473 K CA -0.217 56.105 56.287 0.058 0.000 0.932 473 K CB 0.608 33.138 32.500 0.050 0.000 1.032 473 K HN 0.674 nan 8.250 nan 0.000 0.466 474 I N 1.997 122.604 120.570 0.062 0.000 2.465 474 I HA 0.228 4.397 4.170 -0.003 0.000 0.291 474 I C -0.603 175.546 176.117 0.053 0.000 1.014 474 I CA -0.709 60.636 61.300 0.076 0.000 1.093 474 I CB 2.248 40.323 38.000 0.125 0.000 1.267 474 I HN 0.479 nan 8.210 nan 0.000 0.431 475 S N 4.387 120.117 115.700 0.051 0.000 2.503 475 S HA 0.705 5.174 4.470 -0.003 0.000 0.301 475 S C -0.611 174.005 174.600 0.028 0.000 1.087 475 S CA -0.632 57.582 58.200 0.023 0.000 1.042 475 S CB 2.355 65.551 63.200 -0.007 0.000 1.043 475 S HN 0.318 nan 8.310 nan 0.000 0.489 476 V N 3.642 123.559 119.914 0.005 0.000 2.447 476 V HA 0.437 4.556 4.120 -0.003 0.000 0.292 476 V C -0.404 175.646 176.094 -0.074 0.000 1.021 476 V CA -0.595 61.715 62.300 0.016 0.000 0.850 476 V CB 1.351 33.223 31.823 0.082 0.000 1.005 476 V HN 0.895 nan 8.190 nan 0.000 0.426 477 I N 5.830 126.296 120.570 -0.172 0.000 2.342 477 I HA 0.565 4.733 4.170 -0.003 0.000 0.291 477 I C 0.189 176.301 176.117 -0.008 0.000 1.010 477 I CA -0.018 61.066 61.300 -0.360 0.000 1.308 477 I CB 0.391 38.150 38.000 -0.403 0.000 1.400 477 I HN 0.664 nan 8.210 nan 0.000 0.488 482 G N 0.712 109.524 108.800 0.019 0.000 2.441 482 G HA2 0.461 4.419 3.960 -0.003 0.000 0.243 482 G HA3 0.461 4.419 3.960 -0.003 0.000 0.243 482 G C -0.235 174.730 174.900 0.109 0.000 1.281 482 G CA 0.026 45.125 45.100 -0.003 0.000 0.854 482 G HN 0.666 nan 8.290 nan 0.000 0.560 483 H N 0.764 119.854 119.070 0.033 0.000 2.690 483 H HA 0.203 4.758 4.556 -0.003 0.000 0.314 483 H C 0.153 175.498 175.328 0.028 0.000 1.069 483 H CA -0.276 55.791 56.048 0.032 0.000 1.436 483 H CB 1.471 31.251 29.762 0.031 0.000 1.462 483 H HN 0.598 nan 8.280 nan 0.000 0.511 484 E N 2.031 122.316 120.200 0.142 0.000 2.283 484 E HA 0.274 4.622 4.350 -0.003 0.000 0.271 484 E C -0.880 175.741 176.600 0.036 0.000 1.031 484 E CA -0.642 55.796 56.400 0.065 0.000 0.868 484 E CB 1.204 30.914 29.700 0.016 0.000 1.094 484 E HN 0.442 nan 8.360 nan 0.000 0.401 485 S N 2.387 118.097 115.700 0.017 0.000 2.557 485 S HA 0.607 5.075 4.470 -0.003 0.000 0.291 485 S C -1.464 173.125 174.600 -0.019 0.000 1.116 485 S CA -0.594 57.613 58.200 0.012 0.000 0.992 485 S CB 0.639 63.862 63.200 0.038 0.000 1.028 485 S HN 0.615 nan 8.310 nan 0.000 0.484 486 c N 4.720 123.304 118.600 -0.028 0.000 3.171 486 c HA 0.686 5.255 4.570 -0.003 0.000 0.308 486 c C -0.615 173.486 174.090 0.018 0.000 1.334 486 c CA -0.832 55.471 56.329 -0.043 0.000 1.473 486 c CB 1.960 44.371 42.510 -0.164 0.000 1.866 486 c HN 0.839 nan 8.230 nan 0.000 0.465 487 M N 1.236 120.861 119.600 0.041 0.000 2.753 487 M HA 0.760 5.239 4.480 -0.003 0.000 0.299 487 M C 0.384 176.746 176.300 0.104 0.000 1.219 487 M CA 0.040 55.391 55.300 0.086 0.000 0.900 487 M CB 1.251 33.920 32.600 0.114 0.000 1.628 487 M HN 1.020 nan 8.290 nan 0.000 0.502 488 G N -0.213 108.670 108.800 0.139 0.000 2.550 488 G HA2 0.760 4.718 3.960 -0.003 0.000 0.293 488 G HA3 0.760 4.718 3.960 -0.003 0.000 0.293 488 G C -2.327 172.692 174.900 0.198 0.000 1.402 488 G CA -0.350 44.845 45.100 0.158 0.000 0.784 488 G HN 0.862 nan 8.290 nan 0.000 0.482 489 A N -0.719 122.220 122.820 0.198 0.000 2.435 489 A HA 0.755 5.074 4.320 -0.003 0.000 0.304 489 A C -0.669 177.037 177.584 0.204 0.000 1.064 489 A CA -0.549 51.634 52.037 0.244 0.000 0.727 489 A CB 1.935 21.040 19.000 0.175 0.000 1.284 489 A HN 1.360 nan 8.150 nan 0.000 0.415 490 V N 2.971 123.021 119.914 0.226 0.000 2.470 490 V HA 0.212 4.330 4.120 -0.003 0.000 0.276 490 V C 1.226 177.418 176.094 0.163 0.000 1.040 490 V CA 0.666 63.080 62.300 0.189 0.000 1.008 490 V CB 0.940 32.866 31.823 0.173 0.000 0.990 490 V HN 1.045 nan 8.190 nan 0.000 0.477 491 V N 1.956 121.973 119.914 0.171 0.000 3.661 491 V HA 0.415 4.534 4.120 -0.003 0.000 0.271 491 V C 0.556 176.746 176.094 0.161 0.000 1.315 491 V CA 0.723 63.098 62.300 0.125 0.000 1.072 491 V CB -0.076 31.809 31.823 0.104 0.000 0.830 491 V HN 0.846 nan 8.190 nan 0.000 0.443 492 S N -0.996 114.857 115.700 0.255 0.000 2.655 492 S HA 0.383 4.852 4.470 -0.003 0.000 0.266 492 S C 0.111 174.906 174.600 0.325 0.000 1.149 492 S CA -0.151 58.243 58.200 0.323 0.000 0.818 492 S CB 1.315 64.699 63.200 0.308 0.000 1.130 492 S HN 0.173 nan 8.310 nan 0.000 0.476 493 E N -0.399 119.920 120.200 0.198 0.000 2.338 493 E HA -0.043 4.306 4.350 -0.003 0.000 0.197 493 E C 0.402 176.919 176.600 -0.138 0.000 1.007 493 E CA 1.292 57.651 56.400 -0.068 0.000 0.849 493 E CB -0.240 29.259 29.700 -0.336 0.000 0.774 493 E HN 0.644 nan 8.360 nan 0.000 0.506 494 Y N -1.648 118.677 120.300 0.042 0.000 2.430 494 Y HA 0.191 4.739 4.550 -0.003 0.000 0.254 494 Y C 0.191 175.872 175.900 -0.365 0.000 1.088 494 Y CA -0.604 57.399 58.100 -0.161 0.000 1.267 494 Y CB 0.888 39.217 38.460 -0.218 0.000 1.204 494 Y HN -0.136 nan 8.280 nan 0.000 0.515 495 F N -0.212 119.839 119.950 0.169 0.000 2.522 495 F HA 0.578 5.103 4.527 -0.003 0.000 0.324 495 F C -0.525 175.327 175.800 0.088 0.000 1.077 495 F CA -1.361 56.697 58.000 0.097 0.000 0.944 495 F CB 1.619 40.650 39.000 0.052 0.000 1.175 495 F HN -0.547 nan 8.300 nan 0.000 0.468 496 V N 4.145 124.214 119.914 0.259 0.000 2.483 496 V HA 0.345 4.464 4.120 -0.003 0.000 0.297 496 V C -0.917 175.301 176.094 0.207 0.000 1.027 496 V CA -0.748 61.669 62.300 0.195 0.000 0.855 496 V CB 1.810 33.714 31.823 0.135 0.000 0.995 496 V HN 0.523 nan 8.190 nan 0.000 0.424 497 L N 5.311 126.649 121.223 0.192 0.000 2.305 497 L HA 0.800 5.138 4.340 -0.003 0.000 0.281 497 L C 0.158 177.143 176.870 0.192 0.000 1.085 497 L CA 1.342 56.299 54.840 0.196 0.000 0.813 497 L CB 1.438 43.596 42.059 0.165 0.000 1.157 497 L HN 0.859 nan 8.230 nan 0.000 0.436 498 T N 3.080 117.763 114.554 0.214 0.000 2.626 498 T HA 0.808 5.156 4.350 -0.003 0.000 0.299 498 T C -1.382 173.415 174.700 0.161 0.000 1.181 498 T CA -0.058 62.151 62.100 0.182 0.000 1.053 498 T CB 0.955 69.950 68.868 0.212 0.000 1.566 498 T HN 0.855 nan 8.240 nan 0.000 0.486 499 A N 0.444 123.310 122.820 0.076 0.000 2.301 499 A HA 0.753 5.071 4.320 -0.003 0.000 0.312 499 A C 1.372 178.940 177.584 -0.026 0.000 1.182 499 A CA 0.224 52.277 52.037 0.026 0.000 0.826 499 A CB 0.531 19.519 19.000 -0.019 0.000 1.134 499 A HN 1.163 nan 8.150 nan 0.000 0.501 500 A N 1.360 124.146 122.820 -0.057 0.000 1.933 500 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 500 A C 1.759 179.345 177.584 0.005 0.000 1.175 500 A CA 1.732 53.728 52.037 -0.068 0.000 0.628 500 A CB -0.991 17.611 19.000 -0.664 0.000 0.814 500 A HN 1.114 nan 8.150 nan 0.000 0.444 501 H N -1.602 117.420 119.070 -0.080 0.000 2.567 501 H HA -0.031 4.524 4.556 -0.002 0.000 0.276 501 H C 1.371 176.727 175.328 0.048 0.000 1.016 501 H CA 1.183 57.340 56.048 0.182 0.000 1.186 501 H CB -0.738 29.287 29.762 0.437 0.000 1.351 501 H HN 0.407 nan 8.280 nan 0.000 0.605 502 c N 0.531 118.778 118.600 -0.589 0.000 2.500 502 c HA 0.196 4.765 4.570 -0.003 0.000 0.273 502 c C 0.473 174.026 174.090 -0.895 0.000 1.428 502 c CA -0.049 55.756 56.329 -0.873 0.000 1.766 502 c CB -1.325 40.458 42.510 -1.210 0.000 1.817 502 c HN 0.376 nan 8.230 nan 0.000 0.543 503 F N -1.155 118.890 119.950 0.158 0.000 2.664 503 F HA 0.583 5.109 4.527 -0.002 0.000 0.329 503 F C 0.152 176.152 175.800 0.334 0.000 1.090 503 F CA -0.718 57.428 58.000 0.244 0.000 0.978 503 F CB 0.949 40.105 39.000 0.259 0.000 1.378 503 F HN -0.313 nan 8.300 nan 0.000 0.495 504 T N -1.019 113.830 114.554 0.492 0.000 2.900 504 T HA 0.370 4.719 4.350 -0.003 0.000 0.303 504 T C 0.209 175.054 174.700 0.242 0.000 1.142 504 T CA -0.497 61.775 62.100 0.287 0.000 1.007 504 T CB 1.649 70.626 68.868 0.183 0.000 1.156 504 T HN 0.371 nan 8.240 nan 0.000 0.490 505 V N 2.644 122.610 119.914 0.086 0.000 2.982 505 V HA -0.037 4.082 4.120 -0.003 0.000 0.265 505 V C 1.676 177.826 176.094 0.093 0.000 1.122 505 V CA 1.756 64.096 62.300 0.067 0.000 1.143 505 V CB -0.444 31.368 31.823 -0.019 0.000 0.726 505 V HN 0.774 nan 8.190 nan 0.000 0.507 506 D N -0.854 119.605 120.400 0.098 0.000 2.348 506 D HA 0.026 4.664 4.640 -0.003 0.000 0.211 506 D C 0.552 176.905 176.300 0.088 0.000 0.998 506 D CA 0.303 54.353 54.000 0.083 0.000 0.873 506 D CB 0.019 40.862 40.800 0.071 0.000 0.925 506 D HN 0.417 nan 8.370 nan 0.000 0.524 507 D N 1.623 122.098 120.400 0.125 0.000 2.348 507 D HA 0.067 4.705 4.640 -0.003 0.000 0.253 507 D C 0.548 176.872 176.300 0.040 0.000 1.161 507 D CA 0.208 54.267 54.000 0.099 0.000 0.876 507 D CB 1.138 42.052 40.800 0.190 0.000 1.160 507 D HN -0.220 nan 8.370 nan 0.000 0.459 508 K N 2.213 122.573 120.400 -0.066 0.000 2.143 508 K HA 0.098 4.416 4.320 -0.003 0.000 0.272 508 K C 1.042 177.531 176.600 -0.185 0.000 1.001 508 K CA -0.467 55.746 56.287 -0.123 0.000 0.915 508 K CB 1.399 33.784 32.500 -0.192 0.000 1.047 508 K HN 0.223 nan 8.250 nan 0.000 0.458 509 E N 1.182 121.345 120.200 -0.062 0.000 2.113 509 E HA -0.264 4.084 4.350 -0.003 0.000 0.210 509 E C 1.649 178.219 176.600 -0.050 0.000 1.040 509 E CA 2.023 58.398 56.400 -0.041 0.000 0.847 509 E CB -0.305 29.407 29.700 0.021 0.000 0.755 509 E HN 0.643 nan 8.360 nan 0.000 0.459 510 H N -0.697 118.372 119.070 -0.002 0.000 2.521 510 H HA 0.089 4.644 4.556 -0.002 0.000 0.286 510 H C 1.489 176.818 175.328 0.001 0.000 1.034 510 H CA 1.481 57.528 56.048 -0.003 0.000 1.278 510 H CB -0.344 29.418 29.762 -0.001 0.000 1.386 510 H HN 0.229 nan 8.280 nan 0.000 0.567 511 S N 0.476 115.922 115.700 -0.424 0.000 2.603 511 S HA 0.187 4.655 4.470 -0.003 0.000 0.220 511 S C 0.817 175.364 174.600 -0.089 0.000 0.967 511 S CA -0.412 57.651 58.200 -0.229 0.000 0.920 511 S CB -0.391 62.653 63.200 -0.260 0.000 0.773 511 S HN 0.286 nan 8.310 nan 0.000 0.529 512 I N 2.072 122.607 120.570 -0.058 0.000 2.354 512 I HA 0.489 4.658 4.170 -0.003 0.000 0.292 512 I C -0.426 175.694 176.117 0.005 0.000 0.989 512 I CA -0.696 60.609 61.300 0.008 0.000 1.188 512 I CB 1.437 39.440 38.000 0.004 0.000 1.342 512 I HN -0.072 nan 8.210 nan 0.000 0.457 513 K N 5.568 125.980 120.400 0.020 0.000 2.371 513 K HA 0.687 5.005 4.320 -0.003 0.000 0.251 513 K C -1.085 175.530 176.600 0.025 0.000 0.934 513 K CA -0.788 55.506 56.287 0.011 0.000 0.798 513 K CB 3.006 35.505 32.500 -0.002 0.000 1.204 513 K HN 0.243 nan 8.250 nan 0.000 0.427 514 V N 0.701 120.623 119.914 0.013 0.000 2.628 514 V HA 0.499 4.617 4.120 -0.003 0.000 0.306 514 V C -0.301 175.793 176.094 0.000 0.000 1.045 514 V CA -0.759 61.553 62.300 0.020 0.000 0.905 514 V CB 1.954 33.789 31.823 0.021 0.000 0.997 514 V HN 0.792 nan 8.190 nan 0.000 0.436 515 S N 3.662 119.363 115.700 0.002 0.000 2.605 515 S HA 0.839 5.307 4.470 -0.003 0.000 0.308 515 S C -0.901 173.679 174.600 -0.033 0.000 1.113 515 S CA -0.402 57.782 58.200 -0.025 0.000 1.049 515 S CB 1.324 64.510 63.200 -0.023 0.000 1.001 515 S HN 1.208 nan 8.310 nan 0.000 0.480 516 V N 1.611 121.483 119.914 -0.070 0.000 3.130 516 V HA 0.937 5.055 4.120 -0.003 0.000 0.310 516 V C 0.971 176.961 176.094 -0.172 0.000 1.158 516 V CA -0.143 62.107 62.300 -0.082 0.000 1.029 516 V CB 0.733 32.532 31.823 -0.041 0.000 1.057 516 V HN 1.684 nan 8.190 nan 0.000 0.436 517 G N 0.303 108.991 108.800 -0.186 0.000 2.200 517 G HA2 0.068 4.027 3.960 -0.003 0.000 0.267 517 G HA3 0.068 4.027 3.960 -0.003 0.000 0.267 517 G C 1.648 176.192 174.900 -0.594 0.000 0.993 517 G CA 1.186 46.119 45.100 -0.277 0.000 0.701 517 G HN 2.989 nan 8.290 nan 0.000 0.524 518 G N -1.245 106.940 108.800 -1.025 0.000 2.147 518 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.244 518 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.244 518 G C 0.029 174.518 174.900 -0.684 0.000 1.005 518 G CA 0.842 44.946 45.100 -1.660 0.000 0.713 518 G HN 1.055 nan 8.290 nan 0.000 0.515 519 E N -0.146 119.803 120.200 -0.418 0.000 2.301 519 E HA 0.370 4.719 4.350 -0.003 0.000 0.275 519 E C 1.136 177.630 176.600 -0.177 0.000 1.030 519 E CA -0.817 55.438 56.400 -0.242 0.000 0.852 519 E CB 1.251 30.845 29.700 -0.176 0.000 1.060 519 E HN -0.007 nan 8.360 nan 0.000 0.401 520 K N 3.094 123.418 120.400 -0.126 0.000 2.032 520 K HA -0.121 4.198 4.320 -0.003 0.000 0.209 520 K C 0.742 177.302 176.600 -0.067 0.000 1.048 520 K CA 1.228 57.465 56.287 -0.083 0.000 0.927 520 K CB -0.079 32.384 32.500 -0.062 0.000 0.712 520 K HN 0.612 nan 8.250 nan 0.000 0.441 521 R N 1.056 121.515 120.500 -0.067 0.000 2.801 521 R HA 0.122 4.461 4.340 -0.003 0.000 0.273 521 R C -0.364 175.905 176.300 -0.052 0.000 1.080 521 R CA -0.088 55.981 56.100 -0.052 0.000 1.197 521 R CB 0.323 30.593 30.300 -0.051 0.000 1.109 521 R HN -0.126 nan 8.270 nan 0.000 0.535 522 D N 0.570 120.947 120.400 -0.037 0.000 2.299 522 D HA 0.361 5.000 4.640 -0.003 0.000 0.243 522 D C -0.245 176.038 176.300 -0.028 0.000 0.982 522 D CA -0.538 53.444 54.000 -0.030 0.000 0.924 522 D CB 1.721 42.510 40.800 -0.019 0.000 1.238 522 D HN 0.324 nan 8.370 nan 0.000 0.484 523 L N 0.588 121.797 121.223 -0.024 0.000 2.344 523 L HA 0.387 4.726 4.340 -0.003 0.000 0.272 523 L C 0.423 177.283 176.870 -0.016 0.000 1.035 523 L CA -0.715 54.111 54.840 -0.024 0.000 0.807 523 L CB 1.343 43.386 42.059 -0.027 0.000 1.237 523 L HN 0.152 nan 8.230 nan 0.000 0.442 524 E N 2.148 122.339 120.200 -0.016 0.000 2.191 524 E HA 0.463 4.811 4.350 -0.003 0.000 0.278 524 E C -0.815 175.771 176.600 -0.024 0.000 0.972 524 E CA -0.597 55.796 56.400 -0.012 0.000 0.804 524 E CB 2.422 32.119 29.700 -0.004 0.000 1.110 524 E HN 0.418 nan 8.360 nan 0.000 0.394 525 I N -0.784 119.765 120.570 -0.035 0.000 2.676 525 I HA 0.341 4.509 4.170 -0.003 0.000 0.309 525 I C 0.854 176.930 176.117 -0.067 0.000 0.990 525 I CA -0.473 60.787 61.300 -0.067 0.000 1.168 525 I CB 1.776 39.717 38.000 -0.099 0.000 1.343 525 I HN 0.659 nan 8.210 nan 0.000 0.482 526 E N 2.975 123.115 120.200 -0.099 0.000 2.079 526 E HA 0.144 4.493 4.350 -0.003 0.000 0.191 526 E C -0.151 176.397 176.600 -0.086 0.000 0.961 526 E CA 0.541 56.886 56.400 -0.091 0.000 0.823 526 E CB 0.977 30.596 29.700 -0.134 0.000 0.789 526 E HN 0.555 nan 8.360 nan 0.000 0.459 527 V N 0.112 119.956 119.914 -0.117 0.000 3.264 527 V HA 0.322 4.440 4.120 -0.003 0.000 0.294 527 V C -1.734 174.264 176.094 -0.160 0.000 1.429 527 V CA -0.876 61.362 62.300 -0.103 0.000 1.053 527 V CB 2.261 34.052 31.823 -0.053 0.000 1.128 527 V HN -0.033 nan 8.190 nan 0.000 0.452 528 V N 4.900 124.692 119.914 -0.204 0.000 2.417 528 V HA 0.530 4.648 4.120 -0.003 0.000 0.291 528 V C -0.332 175.607 176.094 -0.258 0.000 1.024 528 V CA -0.477 61.593 62.300 -0.384 0.000 0.861 528 V CB 1.478 32.831 31.823 -0.784 0.000 0.985 528 V HN 0.637 nan 8.190 nan 0.000 0.436 529 L N 5.784 126.929 121.223 -0.131 0.000 2.277 529 L HA 0.528 4.866 4.340 -0.003 0.000 0.284 529 L C -0.652 176.327 176.870 0.182 0.000 1.028 529 L CA -0.160 54.743 54.840 0.105 0.000 0.835 529 L CB 0.562 42.753 42.059 0.220 0.000 1.215 529 L HN 0.454 nan 8.230 nan 0.000 0.425 530 F N 0.446 120.530 119.950 0.223 0.000 2.382 530 F HA 0.205 4.730 4.527 -0.003 0.000 0.331 530 F C 0.957 176.799 175.800 0.070 0.000 1.121 530 F CA -0.440 57.660 58.000 0.166 0.000 1.183 530 F CB 0.309 39.411 39.000 0.169 0.000 1.207 530 F HN 0.402 nan 8.300 nan 0.000 0.555 531 H N 4.824 123.791 119.070 -0.172 0.000 2.929 531 H HA 0.074 4.629 4.556 -0.002 0.000 0.317 531 H C -1.425 173.770 175.328 -0.222 0.000 1.031 531 H CA -1.292 54.315 56.048 -0.735 0.000 1.466 531 H CB 0.961 30.157 29.762 -0.944 0.000 1.482 531 H HN 0.248 nan 8.280 nan 0.000 0.561 532 P HA -0.215 nan 4.420 nan 0.000 0.218 532 P C 0.269 177.572 177.300 0.005 0.000 1.146 532 P CA 1.416 64.487 63.100 -0.048 0.000 0.820 532 P CB 0.385 32.021 31.700 -0.107 0.000 0.778 533 N N -2.080 116.663 118.700 0.071 0.000 2.412 533 N HA -0.038 4.701 4.740 -0.003 0.000 0.184 533 N C 0.332 175.817 175.510 -0.041 0.000 1.101 533 N CA -0.069 52.881 53.050 -0.167 0.000 0.881 533 N CB -0.790 37.192 38.487 -0.841 0.000 0.969 533 N HN 0.224 nan 8.380 nan 0.000 0.459 534 Y N 1.814 122.095 120.300 -0.033 0.000 2.496 534 Y HA 0.260 4.808 4.550 -0.003 0.000 0.334 534 Y C -0.309 175.583 175.900 -0.014 0.000 1.080 534 Y CA -0.385 57.714 58.100 -0.000 0.000 1.355 534 Y CB 0.053 38.555 38.460 0.071 0.000 1.193 534 Y HN -0.071 nan 8.280 nan 0.000 0.523 535 N N 7.264 125.594 118.700 -0.617 0.000 2.664 535 N HA 0.082 4.820 4.740 -0.003 0.000 0.268 535 N C 0.058 175.286 175.510 -0.469 0.000 1.222 535 N CA -0.321 52.432 53.050 -0.494 0.000 0.805 535 N CB 0.394 38.787 38.487 -0.156 0.000 1.399 535 N HN 0.957 nan 8.380 nan 0.000 0.547 536 I N 1.754 121.899 120.570 -0.708 0.000 2.850 536 I HA -0.087 4.081 4.170 -0.003 0.000 0.266 536 I C 0.401 176.399 176.117 -0.198 0.000 1.257 536 I CA 0.884 61.927 61.300 -0.429 0.000 1.465 536 I CB 0.266 38.059 38.000 -0.345 0.000 1.091 536 I HN 0.357 nan 8.210 nan 0.000 0.467 537 N N 0.017 118.618 118.700 -0.165 0.000 2.204 537 N HA 0.139 4.878 4.740 -0.003 0.000 0.219 537 N C 1.417 176.862 175.510 -0.109 0.000 1.151 537 N CA 0.467 53.445 53.050 -0.120 0.000 0.867 537 N CB 0.816 39.237 38.487 -0.109 0.000 1.043 537 N HN 0.288 nan 8.380 nan 0.000 0.516 538 G N 0.259 109.021 108.800 -0.064 0.000 2.848 538 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.208 538 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.208 538 G C 1.186 175.937 174.900 -0.248 0.000 1.152 538 G CA 0.517 45.569 45.100 -0.080 0.000 0.789 538 G HN 0.005 nan 8.290 nan 0.000 0.531 539 K N -0.064 120.100 120.400 -0.393 0.000 2.619 539 K HA 0.203 4.521 4.320 -0.003 0.000 0.201 539 K C 1.278 177.657 176.600 -0.368 0.000 1.090 539 K CA -0.227 55.733 56.287 -0.544 0.000 1.063 539 K CB 0.625 32.444 32.500 -1.134 0.000 0.810 539 K HN 0.179 nan 8.250 nan 0.000 0.506 540 K N 1.117 121.370 120.400 -0.245 0.000 2.097 540 K HA -0.173 4.146 4.320 -0.003 0.000 0.206 540 K C 1.739 178.236 176.600 -0.171 0.000 1.049 540 K CA 1.375 57.551 56.287 -0.185 0.000 0.933 540 K CB 0.211 32.633 32.500 -0.131 0.000 0.717 540 K HN 0.220 nan 8.250 nan 0.000 0.442 541 E N 0.676 120.778 120.200 -0.163 0.000 2.085 541 E HA -0.170 4.179 4.350 -0.003 0.000 0.194 541 E C 1.463 177.971 176.600 -0.154 0.000 0.994 541 E CA 1.065 57.383 56.400 -0.137 0.000 0.801 541 E CB -0.014 29.612 29.700 -0.123 0.000 0.743 541 E HN 0.325 nan 8.360 nan 0.000 0.453 542 A N -0.129 122.570 122.820 -0.201 0.000 2.252 542 A HA 0.216 4.534 4.320 -0.003 0.000 0.207 542 A C 1.389 178.836 177.584 -0.228 0.000 1.194 542 A CA 0.860 52.770 52.037 -0.211 0.000 0.809 542 A CB -0.553 18.290 19.000 -0.261 0.000 0.814 542 A HN 0.442 nan 8.150 nan 0.000 0.482 543 G N -0.823 107.849 108.800 -0.213 0.000 2.171 543 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.238 543 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.238 543 G C -0.095 174.629 174.900 -0.293 0.000 1.039 543 G CA 0.237 45.213 45.100 -0.208 0.000 0.759 543 G HN 0.589 nan 8.290 nan 0.000 0.501 544 I N 0.039 120.411 120.570 -0.331 0.000 2.537 544 I HA 0.235 4.403 4.170 -0.003 0.000 0.276 544 I C -1.233 174.754 176.117 -0.218 0.000 1.063 544 I CA -2.482 58.569 61.300 -0.415 0.000 1.144 544 I CB 1.909 39.578 38.000 -0.551 0.000 1.252 544 I HN -0.128 nan 8.210 nan 0.000 0.480 545 P HA -0.154 nan 4.420 nan 0.000 0.212 545 P C -0.198 177.066 177.300 -0.060 0.000 1.178 545 P CA 1.493 64.568 63.100 -0.042 0.000 0.915 545 P CB 0.200 31.914 31.700 0.023 0.000 0.788 546 E N -0.647 119.538 120.200 -0.025 0.000 2.151 546 E HA 0.307 4.655 4.350 -0.003 0.000 0.275 546 E C -0.938 175.545 176.600 -0.195 0.000 0.936 546 E CA -0.678 55.603 56.400 -0.199 0.000 0.777 546 E CB 1.070 30.624 29.700 -0.243 0.000 1.108 546 E HN 0.006 nan 8.360 nan 0.000 0.401 547 F N 2.649 122.302 119.950 -0.496 0.000 2.403 547 F HA 0.252 4.778 4.527 -0.002 0.000 0.355 547 F C -0.539 175.054 175.800 -0.345 0.000 1.119 547 F CA -1.410 56.382 58.000 -0.347 0.000 1.007 547 F CB 0.382 39.240 39.000 -0.236 0.000 1.194 547 F HN 0.344 nan 8.300 nan 0.000 0.443 548 Y N 1.989 122.211 120.300 -0.130 0.000 2.532 548 Y HA 0.128 4.676 4.550 -0.004 0.000 0.283 548 Y C 0.710 176.674 175.900 0.106 0.000 1.181 548 Y CA -0.557 57.597 58.100 0.089 0.000 1.256 548 Y CB -0.333 38.232 38.460 0.174 0.000 1.112 548 Y HN 0.447 nan 8.280 nan 0.000 0.521 549 D N -0.374 119.776 120.400 -0.417 0.000 2.443 549 D HA -0.121 4.517 4.640 -0.003 0.000 0.239 549 D C -0.116 176.076 176.300 -0.181 0.000 1.136 549 D CA 0.602 54.327 54.000 -0.459 0.000 0.879 549 D CB 0.251 40.562 40.800 -0.816 0.000 1.195 549 D HN 0.276 nan 8.370 nan 0.000 0.443 550 Y N 0.535 120.627 120.300 -0.346 0.000 3.305 550 Y HA -0.258 4.291 4.550 -0.002 0.000 0.212 550 Y C 0.561 176.355 175.900 -0.177 0.000 1.248 550 Y CA 0.643 58.495 58.100 -0.414 0.000 1.359 550 Y CB -1.491 36.588 38.460 -0.635 0.000 1.407 550 Y HN 0.432 nan 8.280 nan 0.000 0.572 551 D N 1.401 121.820 120.400 0.031 0.000 2.982 551 D HA 0.274 4.913 4.640 -0.003 0.000 0.238 551 D C -0.124 176.167 176.300 -0.015 0.000 1.168 551 D CA 0.392 54.427 54.000 0.059 0.000 0.947 551 D CB -0.508 40.502 40.800 0.351 0.000 1.147 551 D HN 0.211 nan 8.370 nan 0.000 0.450 552 V N -1.858 118.007 119.914 -0.082 0.000 2.914 552 V HA 0.998 5.117 4.120 -0.003 0.000 0.314 552 V C -0.396 175.715 176.094 0.029 0.000 1.084 552 V CA -1.203 61.104 62.300 0.011 0.000 0.963 552 V CB 1.600 33.462 31.823 0.066 0.000 1.025 552 V HN 0.163 nan 8.190 nan 0.000 0.432 553 A N 3.389 126.366 122.820 0.262 0.000 2.574 553 A HA 0.868 5.186 4.320 -0.003 0.000 0.297 553 A C -1.444 176.371 177.584 0.385 0.000 1.062 553 A CA -0.618 51.599 52.037 0.301 0.000 0.686 553 A CB 1.840 20.858 19.000 0.031 0.000 1.285 553 A HN 1.012 nan 8.150 nan 0.000 0.403 554 L N 2.533 123.965 121.223 0.348 0.000 2.316 554 L HA 0.471 4.809 4.340 -0.003 0.000 0.280 554 L C -0.793 176.182 176.870 0.176 0.000 1.006 554 L CA -0.290 54.702 54.840 0.254 0.000 0.836 554 L CB 1.311 43.438 42.059 0.113 0.000 1.221 554 L HN 0.628 nan 8.230 nan 0.000 0.418 555 I N 4.281 124.913 120.570 0.103 0.000 2.337 555 I HA 0.157 4.326 4.170 -0.003 0.000 0.291 555 I C 0.325 176.373 176.117 -0.115 0.000 1.046 555 I CA -0.161 61.103 61.300 -0.059 0.000 1.324 555 I CB 0.876 38.830 38.000 -0.077 0.000 1.409 555 I HN 0.501 nan 8.210 nan 0.000 0.494 556 K N 7.759 127.996 120.400 -0.271 0.000 2.248 556 K HA 0.467 4.786 4.320 -0.003 0.000 0.281 556 K C -0.645 175.765 176.600 -0.316 0.000 1.054 556 K CA -0.581 55.337 56.287 -0.615 0.000 0.903 556 K CB 0.778 32.847 32.500 -0.718 0.000 1.077 556 K HN 0.531 nan 8.250 nan 0.000 0.474 557 L N 4.321 125.418 121.223 -0.210 0.000 2.453 557 L HA 0.143 4.481 4.340 -0.003 0.000 0.261 557 L C 1.575 178.449 176.870 0.007 0.000 1.179 557 L CA -0.259 54.544 54.840 -0.061 0.000 0.813 557 L CB 0.625 42.675 42.059 -0.015 0.000 1.110 557 L HN 0.703 nan 8.230 nan 0.000 0.466 558 K N 0.618 121.022 120.400 0.006 0.000 2.031 558 K HA 0.001 4.320 4.320 -0.003 0.000 0.205 558 K C 0.142 176.822 176.600 0.133 0.000 1.049 558 K CA 0.871 57.176 56.287 0.030 0.000 0.939 558 K CB 0.044 32.546 32.500 0.002 0.000 0.717 558 K HN 0.555 nan 8.250 nan 0.000 0.438 559 N N 1.699 120.441 118.700 0.069 0.000 2.473 559 N HA 0.072 4.810 4.740 -0.003 0.000 0.291 559 N C -0.740 174.674 175.510 -0.160 0.000 1.083 559 N CA -0.214 52.840 53.050 0.006 0.000 0.951 559 N CB 1.475 39.935 38.487 -0.044 0.000 1.164 559 N HN -0.028 nan 8.380 nan 0.000 0.480 560 K N 1.884 122.038 120.400 -0.412 0.000 2.339 560 K HA 0.237 4.556 4.320 -0.003 0.000 0.286 560 K C -0.182 176.172 176.600 -0.410 0.000 1.050 560 K CA -0.347 55.457 56.287 -0.805 0.000 0.956 560 K CB 0.449 32.408 32.500 -0.902 0.000 0.990 560 K HN 0.420 nan 8.250 nan 0.000 0.475 561 L N 3.692 124.708 121.223 -0.345 0.000 2.453 561 L HA 0.207 4.546 4.340 -0.003 0.000 0.261 561 L C -0.129 176.577 176.870 -0.273 0.000 1.179 561 L CA -0.238 54.479 54.840 -0.206 0.000 0.813 561 L CB 0.619 42.632 42.059 -0.077 0.000 1.110 561 L HN 0.523 nan 8.230 nan 0.000 0.466 562 K N 1.142 121.431 120.400 -0.185 0.000 2.345 562 K HA 0.409 4.727 4.320 -0.003 0.000 0.255 562 K C -1.274 175.298 176.600 -0.046 0.000 0.934 562 K CA -0.348 55.811 56.287 -0.213 0.000 0.801 562 K CB 1.238 33.656 32.500 -0.137 0.000 1.137 562 K HN 0.215 nan 8.250 nan 0.000 0.424 563 Y N 0.906 121.182 120.300 -0.040 0.000 2.377 563 Y HA 0.411 4.960 4.550 -0.002 0.000 0.330 563 Y C 1.273 177.157 175.900 -0.026 0.000 1.108 563 Y CA -0.518 57.568 58.100 -0.023 0.000 1.308 563 Y CB 1.088 39.547 38.460 -0.001 0.000 1.216 563 Y HN 0.714 nan 8.280 nan 0.000 0.518 564 G N 1.533 110.416 108.800 0.139 0.000 2.975 564 G HA2 0.235 4.193 3.960 -0.003 0.000 0.291 564 G HA3 0.235 4.193 3.960 -0.003 0.000 0.291 564 G C -0.473 174.439 174.900 0.020 0.000 1.334 564 G CA -0.650 44.476 45.100 0.043 0.000 0.843 564 G HN 0.446 nan 8.290 nan 0.000 0.548 565 Q N -0.674 119.110 119.800 -0.027 0.000 2.436 565 Q HA 0.083 4.421 4.340 -0.003 0.000 0.209 565 Q C 2.175 178.187 176.000 0.019 0.000 0.965 565 Q CA 1.739 57.541 55.803 -0.002 0.000 0.910 565 Q CB 0.226 28.859 28.738 -0.176 0.000 0.980 565 Q HN 0.621 nan 8.270 nan 0.000 0.491 566 T N -3.864 110.632 114.554 -0.097 0.000 3.040 566 T HA 0.381 4.730 4.350 -0.003 0.000 0.266 566 T C 0.397 175.023 174.700 -0.124 0.000 1.005 566 T CA -0.202 61.784 62.100 -0.189 0.000 0.906 566 T CB 0.414 69.111 68.868 -0.284 0.000 1.082 566 T HN 0.010 nan 8.240 nan 0.000 0.531 567 I N 1.982 122.516 120.570 -0.060 0.000 2.540 567 I HA 0.505 4.674 4.170 -0.003 0.000 0.280 567 I C -0.848 175.281 176.117 0.019 0.000 1.083 567 I CA -0.907 60.384 61.300 -0.016 0.000 1.080 567 I CB 1.529 39.541 38.000 0.020 0.000 1.205 567 I HN -0.008 nan 8.210 nan 0.000 0.459 568 R N 5.907 126.370 120.500 -0.061 0.000 2.771 568 R HA 0.611 4.950 4.340 -0.003 0.000 0.274 568 R C -2.950 173.241 176.300 -0.182 0.000 0.987 568 R CA -1.847 54.109 56.100 -0.240 0.000 0.908 568 R CB 2.432 32.648 30.300 -0.141 0.000 1.213 568 R HN 0.190 nan 8.270 nan 0.000 0.468 569 P HA 0.238 nan 4.420 nan 0.000 0.281 569 P C -0.691 176.598 177.300 -0.018 0.000 1.249 569 P CA -0.383 62.631 63.100 -0.144 0.000 0.810 569 P CB 1.343 32.908 31.700 -0.226 0.000 1.008 570 I N 1.242 121.828 120.570 0.027 0.000 2.664 570 I HA 0.243 4.411 4.170 -0.003 0.000 0.308 570 I C -0.044 176.013 176.117 -0.100 0.000 0.984 570 I CA -0.811 60.444 61.300 -0.076 0.000 1.213 570 I CB 1.172 38.991 38.000 -0.301 0.000 1.379 570 I HN 0.353 nan 8.210 nan 0.000 0.501 571 c N 6.326 124.857 118.600 -0.115 0.000 2.601 571 c HA 0.369 4.938 4.570 -0.003 0.000 0.409 571 c C 0.206 174.214 174.090 -0.137 0.000 1.293 571 c CA -0.556 55.704 56.329 -0.116 0.000 2.101 571 c CB -0.426 42.027 42.510 -0.095 0.000 2.639 571 c HN 0.475 nan 8.230 nan 0.000 0.592 572 L N 3.769 124.895 121.223 -0.163 0.000 2.334 572 L HA 0.426 4.765 4.340 -0.003 0.000 0.273 572 L C -2.213 174.528 176.870 -0.215 0.000 1.013 572 L CA -1.788 52.951 54.840 -0.169 0.000 0.816 572 L CB 1.367 43.342 42.059 -0.140 0.000 1.278 572 L HN 0.325 nan 8.230 nan 0.000 0.431 573 P HA -0.035 nan 4.420 nan 0.000 0.266 573 P C -0.170 176.992 177.300 -0.230 0.000 1.193 573 P CA -0.158 62.678 63.100 -0.439 0.000 0.770 573 P CB 0.275 31.267 31.700 -1.179 0.000 0.836 574 c N 0.747 119.286 118.600 -0.101 0.000 4.235 574 c HA -0.111 4.457 4.570 -0.003 0.000 0.301 574 c C 0.889 174.964 174.090 -0.026 0.000 1.409 574 c CA 1.231 57.573 56.329 0.021 0.000 2.024 574 c CB -3.220 39.356 42.510 0.110 0.000 1.286 574 c HN 0.807 nan 8.230 nan 0.000 0.746 575 T N -4.012 110.450 114.554 -0.152 0.000 2.916 575 T HA 0.548 4.896 4.350 -0.003 0.000 0.292 575 T C 0.720 175.329 174.700 -0.152 0.000 1.064 575 T CA -0.543 61.390 62.100 -0.278 0.000 1.011 575 T CB 1.492 70.036 68.868 -0.540 0.000 1.152 575 T HN 0.379 nan 8.240 nan 0.000 0.510 576 E N 0.522 120.641 120.200 -0.134 0.000 2.268 576 E HA -0.003 4.346 4.350 -0.003 0.000 0.195 576 E C 2.123 178.681 176.600 -0.071 0.000 0.995 576 E CA 0.816 57.173 56.400 -0.072 0.000 0.836 576 E CB -0.400 29.271 29.700 -0.049 0.000 0.763 576 E HN 0.873 nan 8.360 nan 0.000 0.491 577 G N 0.832 109.568 108.800 -0.108 0.000 2.402 577 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.216 577 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.216 577 G C 1.639 176.497 174.900 -0.071 0.000 1.162 577 G CA 1.040 46.090 45.100 -0.084 0.000 0.777 577 G HN 0.168 nan 8.290 nan 0.000 0.539 578 T N 0.883 115.384 114.554 -0.088 0.000 2.867 578 T HA -0.074 4.274 4.350 -0.003 0.000 0.268 578 T C 2.626 177.306 174.700 -0.033 0.000 1.057 578 T CA 1.643 63.705 62.100 -0.063 0.000 1.136 578 T CB -0.351 68.475 68.868 -0.071 0.000 0.874 578 T HN 0.261 nan 8.240 nan 0.000 0.466 579 T N 1.882 116.419 114.554 -0.029 0.000 2.674 579 T HA -0.060 4.289 4.350 -0.003 0.000 0.265 579 T C 2.182 176.877 174.700 -0.008 0.000 1.039 579 T CA 0.987 63.081 62.100 -0.010 0.000 1.150 579 T CB -0.132 68.733 68.868 -0.006 0.000 0.864 579 T HN 0.356 nan 8.240 nan 0.000 0.427 580 R N 0.879 121.372 120.500 -0.011 0.000 2.092 580 R HA 0.081 4.420 4.340 -0.003 0.000 0.231 580 R C 2.807 179.106 176.300 -0.002 0.000 1.119 580 R CA 1.159 57.258 56.100 -0.002 0.000 0.970 580 R CB -0.459 29.841 30.300 -0.000 0.000 0.864 580 R HN 0.345 nan 8.270 nan 0.000 0.440 581 A N 1.173 123.985 122.820 -0.013 0.000 1.972 581 A HA -0.098 4.221 4.320 -0.003 0.000 0.219 581 A C 1.974 179.545 177.584 -0.021 0.000 1.169 581 A CA 1.128 53.155 52.037 -0.016 0.000 0.635 581 A CB -0.352 18.632 19.000 -0.027 0.000 0.810 581 A HN 0.194 nan 8.150 nan 0.000 0.446 582 L N -1.714 119.497 121.223 -0.020 0.000 2.591 582 L HA 0.117 4.455 4.340 -0.003 0.000 0.228 582 L C 0.238 177.102 176.870 -0.010 0.000 1.133 582 L CA -0.118 54.709 54.840 -0.022 0.000 0.880 582 L CB -0.179 41.870 42.059 -0.016 0.000 1.033 582 L HN 0.376 nan 8.230 nan 0.000 0.450 583 R N 0.517 121.017 120.500 -0.000 0.000 3.267 583 R HA -0.149 4.190 4.340 -0.003 0.000 0.254 583 R C -0.826 175.481 176.300 0.012 0.000 0.993 583 R CA 0.336 56.443 56.100 0.011 0.000 0.670 583 R CB -2.057 28.253 30.300 0.016 0.000 1.125 583 R HN 0.291 nan 8.270 nan 0.000 0.434 584 L N 0.788 122.017 121.223 0.010 0.000 2.333 584 L HA 0.626 4.964 4.340 -0.003 0.000 0.269 584 L C -1.609 175.268 176.870 0.013 0.000 1.010 584 L CA -2.514 52.333 54.840 0.011 0.000 0.818 584 L CB 1.623 43.688 42.059 0.010 0.000 1.306 584 L HN -0.066 nan 8.230 nan 0.000 0.430 585 P HA 0.063 nan 4.420 nan 0.000 0.268 585 P C -2.307 175.000 177.300 0.013 0.000 1.208 585 P CA -1.091 62.017 63.100 0.013 0.000 0.777 585 P CB 0.057 31.764 31.700 0.012 0.000 0.875 586 P HA -0.071 nan 4.420 nan 0.000 0.242 586 P C 0.792 178.100 177.300 0.014 0.000 1.198 586 P CA 1.043 64.150 63.100 0.012 0.000 0.756 586 P CB -0.522 31.184 31.700 0.011 0.000 0.911 587 T N -5.438 109.126 114.554 0.015 0.000 3.092 587 T HA 0.119 4.468 4.350 -0.003 0.000 0.258 587 T C 0.665 175.378 174.700 0.021 0.000 1.031 587 T CA -0.225 61.885 62.100 0.018 0.000 0.925 587 T CB -0.857 68.020 68.868 0.015 0.000 1.036 587 T HN -0.104 nan 8.240 nan 0.000 0.544 588 T N 4.074 118.641 114.554 0.022 0.000 2.930 588 T HA 0.402 4.750 4.350 -0.003 0.000 0.306 588 T C 0.705 175.426 174.700 0.035 0.000 1.045 588 T CA -0.097 62.019 62.100 0.027 0.000 1.134 588 T CB 0.979 69.861 68.868 0.025 0.000 0.961 588 T HN 0.637 nan 8.240 nan 0.000 0.545 589 T N -1.006 113.574 114.554 0.042 0.000 2.948 589 T HA 0.242 4.590 4.350 -0.003 0.000 0.285 589 T C 1.634 176.381 174.700 0.079 0.000 1.019 589 T CA -0.954 61.179 62.100 0.055 0.000 1.013 589 T CB 0.867 69.765 68.868 0.050 0.000 1.117 589 T HN 0.682 nan 8.240 nan 0.000 0.533 590 c N 0.581 119.242 118.600 0.101 0.000 2.413 590 c HA -0.093 4.476 4.570 -0.003 0.000 0.276 590 c C 2.793 176.982 174.090 0.164 0.000 1.236 590 c CA 1.830 58.254 56.329 0.158 0.000 1.735 590 c CB -1.425 41.185 42.510 0.166 0.000 2.031 590 c HN 1.077 nan 8.230 nan 0.000 0.474 591 Q N 0.589 120.449 119.800 0.101 0.000 2.096 591 Q HA -0.223 4.115 4.340 -0.003 0.000 0.204 591 Q C 2.174 178.191 176.000 0.028 0.000 0.982 591 Q CA 2.173 58.008 55.803 0.052 0.000 0.850 591 Q CB -0.521 28.239 28.738 0.036 0.000 0.901 591 Q HN 0.790 nan 8.270 nan 0.000 0.422 592 Q N -0.573 119.252 119.800 0.041 0.000 2.084 592 Q HA -0.190 4.148 4.340 -0.003 0.000 0.202 592 Q C 2.274 178.296 176.000 0.036 0.000 0.978 592 Q CA 1.520 57.339 55.803 0.028 0.000 0.844 592 Q CB -0.102 28.654 28.738 0.030 0.000 0.898 592 Q HN 0.535 nan 8.270 nan 0.000 0.426 593 Q N 0.630 120.479 119.800 0.082 0.000 2.096 593 Q HA -0.211 4.128 4.340 -0.003 0.000 0.204 593 Q C 2.053 178.126 176.000 0.122 0.000 0.982 593 Q CA 1.329 57.207 55.803 0.125 0.000 0.850 593 Q CB -0.070 28.785 28.738 0.194 0.000 0.901 593 Q HN 0.207 nan 8.270 nan 0.000 0.422 594 K N 1.082 121.505 120.400 0.039 0.000 2.026 594 K HA -0.202 4.117 4.320 -0.003 0.000 0.208 594 K C 1.657 178.115 176.600 -0.236 0.000 1.048 594 K CA 1.589 57.657 56.287 -0.365 0.000 0.929 594 K CB 0.076 32.257 32.500 -0.532 0.000 0.713 594 K HN 0.138 nan 8.250 nan 0.000 0.439 595 E N 0.029 120.158 120.200 -0.119 0.000 2.153 595 E HA -0.223 4.126 4.350 -0.003 0.000 0.194 595 E C 1.868 178.435 176.600 -0.056 0.000 0.988 595 E CA 1.374 57.726 56.400 -0.080 0.000 0.811 595 E CB 0.067 29.741 29.700 -0.043 0.000 0.746 595 E HN 0.338 nan 8.360 nan 0.000 0.466 596 E N 0.617 120.797 120.200 -0.033 0.000 2.060 596 E HA -0.063 4.286 4.350 -0.003 0.000 0.189 596 E C 1.801 178.391 176.600 -0.017 0.000 0.974 596 E CA 0.797 57.187 56.400 -0.017 0.000 0.808 596 E CB 0.008 29.709 29.700 0.001 0.000 0.768 596 E HN 0.177 nan 8.360 nan 0.000 0.453 597 L N -0.427 120.799 121.223 0.004 0.000 2.127 597 L HA 0.126 4.465 4.340 -0.003 0.000 0.203 597 L C 0.642 177.504 176.870 -0.012 0.000 1.080 597 L CA 0.489 55.347 54.840 0.031 0.000 0.768 597 L CB 0.095 42.254 42.059 0.168 0.000 0.924 597 L HN 0.060 nan 8.230 nan 0.000 0.444 598 L N 2.047 123.212 121.223 -0.096 0.000 2.445 598 L HA 0.365 4.704 4.340 -0.003 0.000 0.252 598 L C -2.349 174.456 176.870 -0.109 0.000 1.105 598 L CA -1.534 53.238 54.840 -0.114 0.000 0.943 598 L CB 1.138 43.076 42.059 -0.203 0.000 1.277 598 L HN -0.102 nan 8.230 nan 0.000 0.465 599 P HA 0.206 nan 4.420 nan 0.000 0.278 599 P C -0.492 176.793 177.300 -0.025 0.000 1.266 599 P CA -0.614 62.460 63.100 -0.042 0.000 0.807 599 P CB 1.651 33.336 31.700 -0.024 0.000 1.094 600 A N 1.960 124.770 122.820 -0.017 0.000 2.797 600 A HA 0.346 4.665 4.320 -0.003 0.000 0.296 600 A C 0.607 178.198 177.584 0.012 0.000 1.580 600 A CA 0.255 52.290 52.037 -0.002 0.000 1.277 600 A CB -1.135 17.864 19.000 -0.002 0.000 1.101 600 A HN 0.637 nan 8.150 nan 0.000 0.562 601 Q N 0.190 120.004 119.800 0.022 0.000 2.988 601 Q HA 0.155 4.493 4.340 -0.003 0.000 0.332 601 Q C -1.942 174.095 176.000 0.061 0.000 0.800 601 Q CA -1.076 54.750 55.803 0.038 0.000 0.912 601 Q CB 0.200 28.961 28.738 0.038 0.000 1.405 601 Q HN 0.235 nan 8.270 nan 0.000 0.485 602 D N 1.468 121.923 120.400 0.092 0.000 2.352 602 D HA 0.406 5.044 4.640 -0.003 0.000 0.245 602 D C -0.462 175.945 176.300 0.178 0.000 1.224 602 D CA 0.155 54.249 54.000 0.157 0.000 0.879 602 D CB 0.391 41.309 40.800 0.196 0.000 1.057 602 D HN 0.309 nan 8.370 nan 0.000 0.491 603 I N 1.967 122.606 120.570 0.114 0.000 2.342 603 I HA 0.080 4.249 4.170 -0.003 0.000 0.291 603 I C 0.714 176.780 176.117 -0.085 0.000 1.010 603 I CA -0.916 60.401 61.300 0.029 0.000 1.308 603 I CB 0.866 38.865 38.000 -0.002 0.000 1.400 603 I HN -0.028 nan 8.210 nan 0.000 0.488 604 K N 6.358 126.635 120.400 -0.205 0.000 2.378 604 K HA 0.576 4.894 4.320 -0.003 0.000 0.288 604 K C -0.723 175.676 176.600 -0.335 0.000 1.057 604 K CA 0.115 56.078 56.287 -0.540 0.000 0.971 604 K CB 0.566 32.817 32.500 -0.414 0.000 0.975 604 K HN 0.742 nan 8.250 nan 0.000 0.475 605 A N 3.759 126.370 122.820 -0.348 0.000 2.524 605 A HA 0.837 5.155 4.320 -0.003 0.000 0.289 605 A C -1.620 175.883 177.584 -0.134 0.000 1.248 605 A CA -0.681 51.251 52.037 -0.174 0.000 0.712 605 A CB 0.745 19.675 19.000 -0.117 0.000 1.312 605 A HN 0.826 nan 8.150 nan 0.000 0.441 606 L N -2.615 118.581 121.223 -0.044 0.000 2.600 606 L HA 1.026 5.365 4.340 -0.003 0.000 0.257 606 L C -0.843 176.084 176.870 0.096 0.000 1.048 606 L CA -0.738 54.093 54.840 -0.016 0.000 0.869 606 L CB 1.656 43.694 42.059 -0.036 0.000 1.482 606 L HN 1.316 nan 8.230 nan 0.000 0.408 607 F N -1.178 118.761 119.950 -0.018 0.000 2.662 607 F HA 0.928 5.454 4.527 -0.002 0.000 0.312 607 F C -1.581 174.249 175.800 0.049 0.000 1.113 607 F CA -1.250 56.754 58.000 0.007 0.000 0.951 607 F CB 1.362 40.351 39.000 -0.018 0.000 1.344 607 F HN 0.372 nan 8.300 nan 0.000 0.462 608 V N 1.752 121.803 119.914 0.229 0.000 2.547 608 V HA 0.722 4.841 4.120 -0.003 0.000 0.299 608 V C -0.540 175.668 176.094 0.190 0.000 1.040 608 V CA -0.401 61.953 62.300 0.091 0.000 0.913 608 V CB 1.501 33.414 31.823 0.150 0.000 0.992 608 V HN 0.946 nan 8.190 nan 0.000 0.449 609 S N 2.339 118.067 115.700 0.047 0.000 2.548 609 S HA 0.468 4.936 4.470 -0.003 0.000 0.276 609 S C -0.876 173.748 174.600 0.040 0.000 1.129 609 S CA -0.690 57.581 58.200 0.118 0.000 0.931 609 S CB 1.677 64.977 63.200 0.167 0.000 1.068 609 S HN 0.904 nan 8.310 nan 0.000 0.480 610 E N 2.726 122.959 120.200 0.056 0.000 2.180 610 E HA 0.220 4.568 4.350 -0.003 0.000 0.283 610 E C -0.711 175.902 176.600 0.022 0.000 1.061 610 E CA 0.213 56.628 56.400 0.026 0.000 0.861 610 E CB 0.475 30.198 29.700 0.039 0.000 1.056 610 E HN 0.579 nan 8.360 nan 0.000 0.407 611 E N 4.298 124.497 120.200 -0.001 0.000 2.683 611 E HA 0.265 4.614 4.350 -0.003 0.000 0.224 611 E C -0.893 175.704 176.600 -0.004 0.000 1.046 611 E CA 0.243 56.643 56.400 0.001 0.000 0.811 611 E CB 0.744 30.438 29.700 -0.011 0.000 1.296 611 E HN 0.773 nan 8.360 nan 0.000 0.421 612 E N 1.281 121.485 120.200 0.006 0.000 2.689 612 E HA -0.253 4.095 4.350 -0.003 0.000 0.165 612 E C 0.684 177.284 176.600 -0.000 0.000 1.609 612 E CA 1.565 57.968 56.400 0.006 0.000 0.674 612 E CB -2.904 26.798 29.700 0.002 0.000 1.103 612 E HN 0.850 nan 8.360 nan 0.000 0.373 613 K N -3.584 116.820 120.400 0.006 0.000 3.658 613 K HA 0.013 4.331 4.320 -0.003 0.000 0.372 613 K C 1.681 178.268 176.600 -0.022 0.000 0.598 613 K CA 3.279 59.569 56.287 0.006 0.000 1.635 613 K CB -2.719 29.785 32.500 0.007 0.000 1.178 613 K HN 2.584 nan 8.250 nan 0.000 0.470 614 K N 0.772 121.146 120.400 -0.042 0.000 2.156 614 K HA 0.809 5.127 4.320 -0.003 0.000 0.271 614 K C 0.259 176.805 176.600 -0.090 0.000 0.995 614 K CA -0.042 56.193 56.287 -0.087 0.000 0.890 614 K CB 0.959 33.410 32.500 -0.081 0.000 1.073 614 K HN 0.765 nan 8.250 nan 0.000 0.454 615 L N 2.387 123.525 121.223 -0.141 0.000 2.281 615 L HA 0.408 4.746 4.340 -0.003 0.000 0.285 615 L C 0.789 177.585 176.870 -0.124 0.000 1.074 615 L CA -0.603 54.163 54.840 -0.124 0.000 0.817 615 L CB 1.585 43.541 42.059 -0.172 0.000 1.168 615 L HN 0.860 nan 8.230 nan 0.000 0.434 616 T N 3.678 118.171 114.554 -0.100 0.000 2.912 616 T HA 0.471 4.820 4.350 -0.003 0.000 0.288 616 T C -0.218 174.393 174.700 -0.148 0.000 1.030 616 T CA -0.715 61.316 62.100 -0.115 0.000 1.020 616 T CB 1.171 69.978 68.868 -0.102 0.000 1.056 616 T HN 0.542 nan 8.240 nan 0.000 0.480 617 R N 2.897 123.305 120.500 -0.153 0.000 2.265 617 R HA 0.421 4.760 4.340 -0.003 0.000 0.319 617 R C -0.485 175.651 176.300 -0.274 0.000 1.006 617 R CA -0.898 55.089 56.100 -0.189 0.000 0.880 617 R CB 0.797 31.030 30.300 -0.111 0.000 1.077 617 R HN 0.319 nan 8.270 nan 0.000 0.454 618 K N 3.011 123.108 120.400 -0.505 0.000 2.334 618 K HA 0.120 4.438 4.320 -0.003 0.000 0.265 618 K C -0.400 175.967 176.600 -0.388 0.000 1.039 618 K CA -0.373 55.571 56.287 -0.572 0.000 0.920 618 K CB 1.466 33.279 32.500 -1.146 0.000 1.160 618 K HN 0.587 nan 8.250 nan 0.000 0.451 619 E N 2.764 122.854 120.200 -0.183 0.000 2.344 619 E HA 0.226 4.574 4.350 -0.003 0.000 0.270 619 E C -0.278 176.310 176.600 -0.020 0.000 1.021 619 E CA -0.479 55.851 56.400 -0.115 0.000 0.887 619 E CB 0.655 30.295 29.700 -0.100 0.000 0.997 619 E HN 0.338 nan 8.360 nan 0.000 0.429 620 V N 1.805 121.699 119.914 -0.033 0.000 3.165 620 V HA 0.586 4.705 4.120 -0.003 0.000 0.309 620 V C -1.592 174.467 176.094 -0.060 0.000 1.267 620 V CA -0.986 61.383 62.300 0.115 0.000 1.067 620 V CB 1.284 33.224 31.823 0.194 0.000 1.082 620 V HN 0.600 nan 8.190 nan 0.000 0.451 621 Y N 0.144 120.469 120.300 0.040 0.000 2.391 621 Y HA 0.711 5.259 4.550 -0.003 0.000 0.341 621 Y C 0.024 175.941 175.900 0.029 0.000 0.965 621 Y CA -1.017 57.104 58.100 0.035 0.000 1.067 621 Y CB 1.954 40.456 38.460 0.071 0.000 1.199 621 Y HN 0.556 nan 8.280 nan 0.000 0.450 622 I N 4.999 125.637 120.570 0.113 0.000 2.301 622 I HA 0.195 4.363 4.170 -0.003 0.000 0.292 622 I C -0.376 175.796 176.117 0.092 0.000 1.046 622 I CA -0.936 60.410 61.300 0.078 0.000 1.282 622 I CB 0.493 38.516 38.000 0.037 0.000 1.409 622 I HN 0.332 nan 8.210 nan 0.000 0.484 623 K N 5.431 125.875 120.400 0.073 0.000 2.167 623 K HA 0.066 4.385 4.320 -0.003 0.000 0.275 623 K C 0.171 176.804 176.600 0.056 0.000 1.103 623 K CA 0.119 56.444 56.287 0.063 0.000 0.963 623 K CB -0.281 32.242 32.500 0.039 0.000 1.243 623 K HN 0.433 nan 8.250 nan 0.000 0.407 624 N N 0.934 119.667 118.700 0.054 0.000 2.200 624 N HA 0.091 4.830 4.740 -0.003 0.000 0.224 624 N C 0.316 175.846 175.510 0.034 0.000 1.179 624 N CA -0.128 52.947 53.050 0.042 0.000 0.877 624 N CB 0.759 39.263 38.487 0.029 0.000 1.072 624 N HN 0.546 nan 8.380 nan 0.000 0.519 625 G N -0.399 108.424 108.800 0.038 0.000 3.039 625 G HA2 0.106 4.064 3.960 -0.003 0.000 0.159 625 G HA3 0.106 4.064 3.960 -0.003 0.000 0.159 625 G C 0.050 174.969 174.900 0.031 0.000 1.284 625 G CA -0.135 44.984 45.100 0.031 0.000 0.996 625 G HN 0.343 nan 8.290 nan 0.000 0.592 626 D N -1.078 119.338 120.400 0.025 0.000 2.392 626 D HA -0.026 4.613 4.640 -0.003 0.000 0.228 626 D C 1.423 177.738 176.300 0.026 0.000 1.003 626 D CA 0.657 54.672 54.000 0.024 0.000 0.917 626 D CB 0.334 41.144 40.800 0.018 0.000 0.890 626 D HN 0.393 nan 8.370 nan 0.000 0.532 627 K N 0.263 120.681 120.400 0.029 0.000 2.353 627 K HA 0.077 4.395 4.320 -0.003 0.000 0.195 627 K C 1.693 178.316 176.600 0.039 0.000 1.031 627 K CA -0.255 56.049 56.287 0.028 0.000 1.079 627 K CB 0.213 32.725 32.500 0.020 0.000 0.857 627 K HN 0.002 nan 8.250 nan 0.000 0.535 628 K N 0.547 120.975 120.400 0.046 0.000 1.971 628 K HA -0.147 4.172 4.320 -0.003 0.000 0.221 628 K C 1.889 178.534 176.600 0.075 0.000 1.050 628 K CA 2.131 58.453 56.287 0.059 0.000 0.967 628 K CB -0.775 31.763 32.500 0.063 0.000 0.733 628 K HN 0.238 nan 8.250 nan 0.000 0.445 629 G N 0.392 109.238 108.800 0.075 0.000 2.597 629 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.222 629 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.222 629 G C 1.524 176.479 174.900 0.093 0.000 1.135 629 G CA 1.653 46.805 45.100 0.086 0.000 0.759 629 G HN 0.472 nan 8.290 nan 0.000 0.595 630 S N -0.594 115.152 115.700 0.075 0.000 2.356 630 S HA -0.206 4.263 4.470 -0.003 0.000 0.223 630 S C 2.362 177.021 174.600 0.098 0.000 1.032 630 S CA 1.117 59.364 58.200 0.079 0.000 1.005 630 S CB -0.810 62.423 63.200 0.054 0.000 0.867 630 S HN 0.589 nan 8.310 nan 0.000 0.449 631 c N 2.496 121.142 118.600 0.077 0.000 2.429 631 c HA -0.094 4.474 4.570 -0.003 0.000 0.277 631 c C 2.582 176.757 174.090 0.141 0.000 1.262 631 c CA 0.956 57.318 56.329 0.055 0.000 1.733 631 c CB -1.391 41.111 42.510 -0.012 0.000 2.010 631 c HN 0.593 nan 8.230 nan 0.000 0.483 632 E N 0.050 120.371 120.200 0.202 0.000 2.031 632 E HA -0.212 4.136 4.350 -0.003 0.000 0.193 632 E C 2.393 179.174 176.600 0.303 0.000 0.994 632 E CA 1.152 57.760 56.400 0.346 0.000 0.800 632 E CB -0.353 29.504 29.700 0.261 0.000 0.752 632 E HN 0.630 nan 8.360 nan 0.000 0.447 633 R N 1.030 121.655 120.500 0.208 0.000 2.117 633 R HA -0.161 4.178 4.340 -0.003 0.000 0.243 633 R C 1.823 178.273 176.300 0.249 0.000 1.143 633 R CA 1.414 57.623 56.100 0.181 0.000 0.968 633 R CB -0.307 30.077 30.300 0.141 0.000 0.863 633 R HN 0.251 nan 8.270 nan 0.000 0.444 634 D N 0.496 121.085 120.400 0.314 0.000 2.357 634 D HA -0.152 4.486 4.640 -0.003 0.000 0.216 634 D C 1.574 178.169 176.300 0.492 0.000 0.973 634 D CA 1.053 55.319 54.000 0.444 0.000 0.912 634 D CB 0.013 41.005 40.800 0.320 0.000 0.900 634 D HN 0.316 nan 8.370 nan 0.000 0.501 635 A N 1.541 124.609 122.820 0.414 0.000 2.019 635 A HA -0.255 4.063 4.320 -0.003 0.000 0.219 635 A C 2.233 180.007 177.584 0.317 0.000 1.164 635 A CA 1.505 53.782 52.037 0.400 0.000 0.644 635 A CB -0.595 18.564 19.000 0.265 0.000 0.805 635 A HN 0.418 nan 8.150 nan 0.000 0.449 636 Q N -1.473 118.419 119.800 0.154 0.000 2.197 636 Q HA -0.227 4.112 4.340 -0.003 0.000 0.207 636 Q C 1.101 177.001 176.000 -0.166 0.000 0.984 636 Q CA 1.900 57.665 55.803 -0.063 0.000 0.869 636 Q CB -0.776 27.793 28.738 -0.282 0.000 0.906 636 Q HN 0.741 nan 8.270 nan 0.000 0.426 637 Y N 1.150 121.499 120.300 0.082 0.000 2.519 637 Y HA 0.329 4.878 4.550 -0.003 0.000 0.311 637 Y C 0.955 176.922 175.900 0.111 0.000 1.207 637 Y CA -0.081 58.042 58.100 0.038 0.000 1.289 637 Y CB -0.191 38.187 38.460 -0.137 0.000 1.059 637 Y HN 0.193 nan 8.280 nan 0.000 0.507 638 A N 0.829 123.769 122.820 0.200 0.000 2.340 638 A HA 0.413 4.731 4.320 -0.003 0.000 0.268 638 A C -2.382 175.200 177.584 -0.003 0.000 1.100 638 A CA -1.736 50.353 52.037 0.087 0.000 0.803 638 A CB -0.040 18.936 19.000 -0.041 0.000 1.043 638 A HN 0.003 nan 8.150 nan 0.000 0.488 639 P HA 0.221 nan 4.420 nan 0.000 0.257 639 P C 0.872 178.157 177.300 -0.026 0.000 1.189 639 P CA 2.041 65.132 63.100 -0.014 0.000 0.780 639 P CB 0.312 32.005 31.700 -0.011 0.000 0.772 640 G N 2.432 111.265 108.800 0.054 0.000 2.141 640 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.242 640 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.242 640 G C 0.260 175.342 174.900 0.302 0.000 0.982 640 G CA -0.324 44.846 45.100 0.118 0.000 0.662 640 G HN 0.447 nan 8.290 nan 0.000 0.527 641 Y N 0.779 121.045 120.300 -0.057 0.000 2.527 641 Y HA 0.186 4.734 4.550 -0.004 0.000 0.247 641 Y C 1.938 177.787 175.900 -0.084 0.000 1.138 641 Y CA -0.458 57.594 58.100 -0.081 0.000 1.228 641 Y CB 0.253 38.667 38.460 -0.077 0.000 1.252 641 Y HN 0.455 nan 8.280 nan 0.000 0.531 642 D N 0.636 121.077 120.400 0.069 0.000 2.384 642 D HA -0.164 4.474 4.640 -0.003 0.000 0.222 642 D C 0.858 177.131 176.300 -0.044 0.000 0.976 642 D CA 0.843 54.833 54.000 -0.016 0.000 0.915 642 D CB 0.012 40.803 40.800 -0.015 0.000 0.896 642 D HN 0.491 nan 8.370 nan 0.000 0.523 643 K N 0.137 120.508 120.400 -0.048 0.000 2.536 643 K HA 0.230 4.549 4.320 -0.003 0.000 0.203 643 K C -0.193 176.345 176.600 -0.104 0.000 1.063 643 K CA -0.471 55.775 56.287 -0.069 0.000 1.063 643 K CB 0.817 33.282 32.500 -0.058 0.000 0.843 643 K HN -0.163 nan 8.250 nan 0.000 0.521 644 V N 2.596 122.429 119.914 -0.136 0.000 2.540 644 V HA 0.029 4.148 4.120 -0.003 0.000 0.297 644 V C 1.834 177.842 176.094 -0.144 0.000 1.024 644 V CA 0.917 63.098 62.300 -0.199 0.000 1.105 644 V CB 0.323 31.970 31.823 -0.293 0.000 0.938 644 V HN 0.600 nan 8.190 nan 0.000 0.482 645 K N 4.447 124.762 120.400 -0.140 0.000 1.981 645 K HA -0.162 4.156 4.320 -0.003 0.000 0.227 645 K C 0.873 177.419 176.600 -0.091 0.000 1.030 645 K CA 1.941 58.166 56.287 -0.104 0.000 1.042 645 K CB -0.443 31.995 32.500 -0.103 0.000 0.749 645 K HN 0.826 nan 8.250 nan 0.000 0.445 646 D N -0.220 120.126 120.400 -0.090 0.000 2.317 646 D HA 0.227 4.866 4.640 -0.003 0.000 0.234 646 D C 0.682 176.939 176.300 -0.072 0.000 1.112 646 D CA -0.646 53.316 54.000 -0.063 0.000 0.840 646 D CB 1.112 41.884 40.800 -0.046 0.000 1.078 646 D HN 0.188 nan 8.370 nan 0.000 0.486 647 I N 3.458 123.997 120.570 -0.050 0.000 2.361 647 I HA -0.214 3.955 4.170 -0.003 0.000 0.251 647 I C 2.077 178.191 176.117 -0.006 0.000 1.133 647 I CA 1.374 62.651 61.300 -0.039 0.000 1.413 647 I CB -0.277 37.723 38.000 0.001 0.000 1.073 647 I HN 0.508 nan 8.210 nan 0.000 0.424 648 S N -1.089 114.621 115.700 0.017 0.000 2.595 648 S HA -0.142 4.327 4.470 -0.003 0.000 0.235 648 S C 1.795 176.431 174.600 0.060 0.000 0.974 648 S CA 0.977 59.209 58.200 0.054 0.000 0.942 648 S CB -0.634 62.599 63.200 0.055 0.000 0.766 648 S HN 0.651 nan 8.310 nan 0.000 0.536 649 E N 0.402 120.608 120.200 0.010 0.000 2.340 649 E HA -0.005 4.343 4.350 -0.003 0.000 0.194 649 E C 1.830 178.464 176.600 0.056 0.000 0.996 649 E CA 0.880 57.280 56.400 0.001 0.000 0.869 649 E CB 0.275 29.916 29.700 -0.099 0.000 0.835 649 E HN 0.649 nan 8.360 nan 0.000 0.493 650 V N -2.023 117.897 119.914 0.010 0.000 2.672 650 V HA 0.107 4.226 4.120 -0.003 0.000 0.242 650 V C 1.177 177.356 176.094 0.141 0.000 1.059 650 V CA 0.036 62.370 62.300 0.055 0.000 1.081 650 V CB 0.388 32.091 31.823 -0.201 0.000 0.752 650 V HN -0.112 nan 8.190 nan 0.000 0.472 651 V N 4.274 124.235 119.914 0.079 0.000 2.222 651 V HA 0.280 4.399 4.120 -0.003 0.000 0.253 651 V C 0.990 177.265 176.094 0.302 0.000 1.210 651 V CA 0.500 62.850 62.300 0.083 0.000 1.079 651 V CB -0.752 31.084 31.823 0.022 0.000 1.265 651 V HN 0.772 nan 8.190 nan 0.000 0.494 652 T N 2.277 117.124 114.554 0.489 0.000 2.726 652 T HA 0.206 4.554 4.350 -0.003 0.000 0.294 652 T C -1.562 173.289 174.700 0.250 0.000 1.013 652 T CA -1.480 60.812 62.100 0.320 0.000 0.996 652 T CB 0.734 69.737 68.868 0.226 0.000 1.016 652 T HN 0.314 nan 8.240 nan 0.000 0.529 653 P HA 0.125 nan 4.420 nan 0.000 0.242 653 P C 0.877 178.176 177.300 -0.002 0.000 1.198 653 P CA 0.349 63.495 63.100 0.076 0.000 0.756 653 P CB 0.040 31.774 31.700 0.057 0.000 0.911 654 R N -2.031 118.395 120.500 -0.125 0.000 2.312 654 R HA 0.246 4.584 4.340 -0.003 0.000 0.205 654 R C 0.219 176.308 176.300 -0.351 0.000 0.904 654 R CA 0.046 55.933 56.100 -0.354 0.000 1.052 654 R CB -0.246 29.598 30.300 -0.760 0.000 1.014 654 R HN 0.159 nan 8.270 nan 0.000 0.503 655 F N -0.041 119.959 119.950 0.084 0.000 2.425 655 F HA 0.439 4.965 4.527 -0.001 0.000 0.331 655 F C 0.296 176.197 175.800 0.169 0.000 1.085 655 F CA -0.884 57.215 58.000 0.165 0.000 1.028 655 F CB 1.064 40.230 39.000 0.277 0.000 1.177 655 F HN -0.297 nan 8.300 nan 0.000 0.487 656 L N 2.123 123.574 121.223 0.381 0.000 2.334 656 L HA 0.531 4.869 4.340 -0.003 0.000 0.273 656 L C -1.009 175.954 176.870 0.156 0.000 1.013 656 L CA -0.796 54.193 54.840 0.249 0.000 0.816 656 L CB 1.997 44.200 42.059 0.239 0.000 1.278 656 L HN 0.608 nan 8.230 nan 0.000 0.431 657 c N 1.980 120.593 118.600 0.022 0.000 2.322 657 c HA 0.755 5.323 4.570 -0.003 0.000 0.324 657 c C 0.394 174.390 174.090 -0.157 0.000 1.249 657 c CA -0.218 55.945 56.329 -0.276 0.000 1.453 657 c CB 0.520 42.875 42.510 -0.258 0.000 2.145 657 c HN 0.914 nan 8.230 nan 0.000 0.466 658 T N 2.347 116.783 114.554 -0.198 0.000 2.910 658 T HA 0.948 5.297 4.350 -0.003 0.000 0.287 658 T C 0.120 174.752 174.700 -0.114 0.000 1.050 658 T CA 0.394 62.474 62.100 -0.033 0.000 1.011 658 T CB 1.362 70.320 68.868 0.149 0.000 1.195 658 T HN 2.365 nan 8.240 nan 0.000 0.540 659 G N -1.367 107.428 108.800 -0.008 0.000 2.663 659 G HA2 0.511 4.470 3.960 -0.003 0.000 0.686 659 G HA3 0.511 4.470 3.960 -0.003 0.000 0.686 659 G C 0.113 174.998 174.900 -0.025 0.000 1.288 659 G CA 0.011 45.095 45.100 -0.026 0.000 0.836 659 G HN 2.753 nan 8.290 nan 0.000 0.584 660 G N -2.812 105.971 108.800 -0.029 0.000 2.384 660 G HA2 0.424 4.382 3.960 -0.003 0.000 0.668 660 G HA3 0.424 4.382 3.960 -0.003 0.000 0.668 660 G C 0.778 175.667 174.900 -0.018 0.000 1.280 660 G CA 1.069 46.151 45.100 -0.030 0.000 0.992 660 G HN 2.342 nan 8.290 nan 0.000 0.512 661 V N -2.652 117.243 119.914 -0.032 0.000 3.660 661 V HA 0.660 4.779 4.120 -0.003 0.000 0.276 661 V C 0.911 176.962 176.094 -0.073 0.000 1.317 661 V CA 1.570 63.844 62.300 -0.042 0.000 1.097 661 V CB 0.100 31.894 31.823 -0.048 0.000 0.863 661 V HN 2.276 nan 8.190 nan 0.000 0.438 662 S N -0.303 115.351 115.700 -0.076 0.000 2.540 662 S HA 0.616 5.085 4.470 -0.003 0.000 0.275 662 S C -2.143 172.396 174.600 -0.102 0.000 1.123 662 S CA -0.789 57.331 58.200 -0.134 0.000 0.907 662 S CB 1.975 65.100 63.200 -0.124 0.000 1.081 662 S HN 0.077 nan 8.310 nan 0.000 0.476 663 P HA 0.070 nan 4.420 nan 0.000 0.226 663 P C -0.674 176.210 177.300 -0.693 0.000 1.153 663 P CA 1.049 63.910 63.100 -0.398 0.000 0.777 663 P CB -0.236 31.262 31.700 -0.337 0.000 0.794 664 Y N -1.630 118.471 120.300 -0.332 0.000 2.625 664 Y HA 0.544 5.093 4.550 -0.002 0.000 0.338 664 Y C 0.141 175.973 175.900 -0.112 0.000 1.123 664 Y CA -1.759 56.200 58.100 -0.236 0.000 1.046 664 Y CB 0.650 38.921 38.460 -0.315 0.000 1.299 664 Y HN -0.280 nan 8.280 nan 0.000 0.464 665 A N 1.781 124.664 122.820 0.106 0.000 2.770 665 A HA 0.206 4.525 4.320 -0.003 0.000 0.292 665 A C -0.682 176.960 177.584 0.096 0.000 1.604 665 A CA -0.220 51.856 52.037 0.065 0.000 1.271 665 A CB -1.316 17.709 19.000 0.042 0.000 1.075 665 A HN 0.592 nan 8.150 nan 0.000 0.573 666 D N 3.201 123.666 120.400 0.108 0.000 2.399 666 D HA 0.317 4.956 4.640 -0.003 0.000 0.241 666 D C -1.796 174.567 176.300 0.105 0.000 1.133 666 D CA -0.594 53.489 54.000 0.140 0.000 0.890 666 D CB 0.617 41.510 40.800 0.156 0.000 1.201 666 D HN 0.378 nan 8.370 nan 0.000 0.432 667 P HA 0.282 nan 4.420 nan 0.000 0.278 667 P C -0.992 176.422 177.300 0.190 0.000 1.258 667 P CA -0.672 62.502 63.100 0.123 0.000 0.811 667 P CB 1.014 32.770 31.700 0.093 0.000 1.063 668 N N -0.975 117.820 118.700 0.158 0.000 2.319 668 N HA 0.360 5.098 4.740 -0.003 0.000 0.305 668 N C -0.342 175.267 175.510 0.165 0.000 1.103 668 N CA -0.475 52.644 53.050 0.116 0.000 0.815 668 N CB 0.873 39.368 38.487 0.014 0.000 1.288 668 N HN 0.386 nan 8.380 nan 0.000 0.493 669 T N -1.556 112.984 114.554 -0.023 0.000 2.932 669 T HA 0.300 4.649 4.350 -0.003 0.000 0.312 669 T C 0.103 174.811 174.700 0.013 0.000 1.071 669 T CA -0.367 61.671 62.100 -0.103 0.000 1.128 669 T CB -0.028 68.609 68.868 -0.384 0.000 0.984 669 T HN 0.378 nan 8.240 nan 0.000 0.549 670 c N 1.243 119.884 118.600 0.068 0.000 2.630 670 c HA 0.900 5.469 4.570 -0.003 0.000 0.346 670 c C 1.182 175.303 174.090 0.053 0.000 1.245 670 c CA -0.921 55.445 56.329 0.061 0.000 1.804 670 c CB 0.831 43.390 42.510 0.082 0.000 2.279 670 c HN 1.273 nan 8.230 nan 0.000 0.498 671 R N 0.365 120.896 120.500 0.051 0.000 2.446 671 R HA 0.467 4.806 4.340 -0.003 0.000 0.314 671 R C 1.134 177.469 176.300 0.058 0.000 1.003 671 R CA 0.835 56.969 56.100 0.057 0.000 1.018 671 R CB -1.333 29.000 30.300 0.056 0.000 0.945 671 R HN 2.114 nan 8.270 nan 0.000 0.419 672 G N 0.701 109.535 108.800 0.056 0.000 2.480 672 G HA2 -0.178 3.781 3.960 -0.003 0.000 0.193 672 G HA3 -0.178 3.781 3.960 -0.003 0.000 0.193 672 G C 0.626 175.564 174.900 0.062 0.000 1.004 672 G CA 0.357 45.489 45.100 0.053 0.000 0.696 672 G HN 0.603 nan 8.290 nan 0.000 0.478 673 D N 1.278 121.721 120.400 0.071 0.000 2.333 673 D HA 0.196 4.834 4.640 -0.003 0.000 0.208 673 D C 1.341 177.671 176.300 0.051 0.000 0.984 673 D CA 0.670 54.720 54.000 0.084 0.000 0.873 673 D CB 0.054 40.904 40.800 0.083 0.000 0.935 673 D HN 0.294 nan 8.370 nan 0.000 0.521 674 S N -0.295 115.429 115.700 0.041 0.000 2.626 674 S HA 0.252 4.721 4.470 -0.003 0.000 0.303 674 S C 1.539 176.146 174.600 0.012 0.000 1.256 674 S CA 0.931 59.161 58.200 0.050 0.000 1.069 674 S CB 0.511 63.745 63.200 0.057 0.000 0.807 674 S HN 0.512 nan 8.310 nan 0.000 0.500 675 G N 2.754 111.585 108.800 0.052 0.000 2.234 675 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.235 675 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.235 675 G C 0.424 175.382 174.900 0.097 0.000 0.997 675 G CA -0.130 45.004 45.100 0.056 0.000 0.623 675 G HN 1.133 nan 8.290 nan 0.000 0.514 676 G N 1.338 110.200 108.800 0.103 0.000 2.594 676 G HA2 0.533 4.492 3.960 -0.003 0.000 0.243 676 G HA3 0.533 4.492 3.960 -0.003 0.000 0.243 676 G C -1.779 173.197 174.900 0.128 0.000 1.229 676 G CA -0.064 45.121 45.100 0.142 0.000 0.843 676 G HN 0.366 nan 8.290 nan 0.000 0.578 677 P HA 0.209 nan 4.420 nan 0.000 0.279 677 P C -0.792 176.531 177.300 0.038 0.000 1.239 677 P CA -0.556 62.574 63.100 0.050 0.000 0.789 677 P CB 1.809 33.484 31.700 -0.042 0.000 0.933 678 L N 4.777 125.979 121.223 -0.036 0.000 2.265 678 L HA 0.451 4.789 4.340 -0.003 0.000 0.289 678 L C -0.582 176.240 176.870 -0.079 0.000 1.033 678 L CA -0.409 54.370 54.840 -0.101 0.000 0.814 678 L CB -0.005 41.860 42.059 -0.323 0.000 1.203 678 L HN 0.242 nan 8.230 nan 0.000 0.423 679 I N 4.885 125.424 120.570 -0.050 0.000 2.648 679 I HA 0.505 4.674 4.170 -0.003 0.000 0.304 679 I C -0.690 175.405 176.117 -0.036 0.000 1.009 679 I CA -1.089 60.173 61.300 -0.063 0.000 1.114 679 I CB 2.142 40.091 38.000 -0.086 0.000 1.293 679 I HN 0.209 nan 8.210 nan 0.000 0.449 680 V N 3.355 123.244 119.914 -0.042 0.000 2.459 680 V HA 0.251 4.370 4.120 -0.003 0.000 0.295 680 V C -0.768 175.286 176.094 -0.066 0.000 1.029 680 V CA -0.578 61.693 62.300 -0.048 0.000 0.874 680 V CB 1.495 33.295 31.823 -0.038 0.000 0.985 680 V HN 0.591 nan 8.190 nan 0.000 0.438 681 H N 5.694 124.617 119.070 -0.245 0.000 2.623 681 H HA 0.574 5.129 4.556 -0.003 0.000 0.299 681 H C -0.613 174.510 175.328 -0.341 0.000 1.052 681 H CA -0.578 55.197 56.048 -0.455 0.000 1.231 681 H CB 0.466 29.949 29.762 -0.464 0.000 1.389 681 H HN 0.587 nan 8.280 nan 0.000 0.469 682 K N 4.294 124.459 120.400 -0.392 0.000 2.464 682 K HA 0.373 4.692 4.320 -0.003 0.000 0.253 682 K C -0.157 176.258 176.600 -0.309 0.000 0.933 682 K CA -1.168 54.906 56.287 -0.356 0.000 0.801 682 K CB 2.206 34.591 32.500 -0.190 0.000 1.271 682 K HN 0.478 nan 8.250 nan 0.000 0.430 683 R N 0.585 120.916 120.500 -0.281 0.000 3.525 683 R HA -0.180 4.158 4.340 -0.003 0.000 0.276 683 R C -0.569 175.637 176.300 -0.156 0.000 1.116 683 R CA 0.955 56.950 56.100 -0.175 0.000 0.745 683 R CB -2.903 27.338 30.300 -0.098 0.000 1.185 683 R HN 1.044 nan 8.270 nan 0.000 0.454 684 S N -2.162 113.380 115.700 -0.264 0.000 3.261 684 S HA -0.219 4.250 4.470 -0.003 0.000 0.287 684 S C 0.385 175.011 174.600 0.042 0.000 1.281 684 S CA 1.765 59.945 58.200 -0.033 0.000 1.053 684 S CB -0.445 62.770 63.200 0.025 0.000 1.251 684 S HN 0.425 nan 8.310 nan 0.000 0.659 685 R N -0.651 119.784 120.500 -0.107 0.000 2.873 685 R HA 0.727 5.065 4.340 -0.003 0.000 0.264 685 R C -0.828 175.312 176.300 -0.267 0.000 1.026 685 R CA -0.549 55.522 56.100 -0.048 0.000 1.002 685 R CB 0.554 30.842 30.300 -0.020 0.000 1.174 685 R HN 0.159 nan 8.270 nan 0.000 0.488 686 F N 1.749 121.700 119.950 0.002 0.000 2.449 686 F HA 0.450 4.976 4.527 -0.003 0.000 0.342 686 F C 0.174 175.846 175.800 -0.213 0.000 1.127 686 F CA -0.750 57.172 58.000 -0.131 0.000 0.975 686 F CB 1.253 40.057 39.000 -0.327 0.000 1.146 686 F HN 0.031 nan 8.300 nan 0.000 0.444 687 I N 2.996 123.521 120.570 -0.075 0.000 2.389 687 I HA 0.248 4.417 4.170 -0.003 0.000 0.288 687 I C -0.204 175.841 176.117 -0.120 0.000 0.999 687 I CA -0.809 60.432 61.300 -0.099 0.000 1.129 687 I CB 1.520 39.483 38.000 -0.062 0.000 1.288 687 I HN 0.632 nan 8.210 nan 0.000 0.444 688 Q N 5.029 124.735 119.800 -0.157 0.000 2.293 688 Q HA 0.308 4.647 4.340 -0.003 0.000 0.263 688 Q C 0.280 176.231 176.000 -0.082 0.000 1.002 688 Q CA -0.241 55.478 55.803 -0.140 0.000 0.910 688 Q CB 1.344 29.989 28.738 -0.154 0.000 1.185 688 Q HN 0.668 nan 8.270 nan 0.000 0.401 689 V N 0.794 120.688 119.914 -0.032 0.000 3.635 689 V HA 0.576 4.694 4.120 -0.003 0.000 0.266 689 V C 0.508 176.637 176.094 0.058 0.000 1.316 689 V CA 0.513 62.840 62.300 0.046 0.000 1.060 689 V CB 0.416 32.321 31.823 0.137 0.000 0.820 689 V HN 0.647 nan 8.190 nan 0.000 0.447 690 G N -0.656 108.154 108.800 0.016 0.000 2.682 690 G HA2 0.602 4.560 3.960 -0.003 0.000 0.290 690 G HA3 0.602 4.560 3.960 -0.003 0.000 0.290 690 G C -1.924 173.008 174.900 0.052 0.000 1.425 690 G CA -0.502 44.628 45.100 0.049 0.000 0.807 690 G HN 0.165 nan 8.290 nan 0.000 0.482 691 V N 1.269 121.251 119.914 0.114 0.000 2.407 691 V HA 0.318 4.436 4.120 -0.003 0.000 0.291 691 V C 0.308 176.521 176.094 0.198 0.000 1.018 691 V CA -0.562 61.817 62.300 0.131 0.000 0.842 691 V CB 1.280 33.184 31.823 0.134 0.000 0.996 691 V HN 0.653 nan 8.190 nan 0.000 0.426 692 I N 3.741 124.427 120.570 0.194 0.000 2.845 692 I HA -0.067 4.102 4.170 -0.003 0.000 0.290 692 I C 1.326 177.542 176.117 0.166 0.000 1.202 692 I CA 0.908 62.347 61.300 0.232 0.000 1.406 692 I CB 0.631 38.670 38.000 0.065 0.000 1.383 692 I HN 0.768 nan 8.210 nan 0.000 0.549 693 S N 7.669 123.451 115.700 0.136 0.000 2.738 693 S HA 0.257 4.726 4.470 -0.003 0.000 0.216 693 S C -0.328 174.313 174.600 0.069 0.000 0.968 693 S CA -0.214 58.121 58.200 0.225 0.000 0.879 693 S CB 0.494 63.979 63.200 0.476 0.000 0.837 693 S HN 0.721 nan 8.310 nan 0.000 0.622 694 W N 0.194 121.343 121.300 -0.252 0.000 3.074 694 W HA 0.707 5.364 4.660 -0.006 0.000 0.332 694 W C -0.609 175.794 176.519 -0.192 0.000 1.253 694 W CA -0.933 56.176 57.345 -0.393 0.000 1.180 694 W CB 0.388 29.375 29.460 -0.788 0.000 1.445 694 W HN 0.367 nan 8.180 nan 0.000 0.573 695 G N 0.015 108.812 108.800 -0.005 0.000 2.569 695 G HA2 0.490 4.449 3.960 -0.003 0.000 0.300 695 G HA3 0.490 4.449 3.960 -0.003 0.000 0.300 695 G C -0.425 174.543 174.900 0.113 0.000 1.269 695 G CA -0.652 44.385 45.100 -0.104 0.000 0.959 695 G HN 0.371 nan 8.290 nan 0.000 0.478 696 V N -0.177 119.774 119.914 0.063 0.000 2.407 696 V HA 0.048 4.166 4.120 -0.003 0.000 0.245 696 V C 0.851 177.023 176.094 0.130 0.000 1.041 696 V CA 0.971 63.385 62.300 0.191 0.000 1.040 696 V CB -0.182 31.781 31.823 0.233 0.000 0.671 696 V HN 0.371 nan 8.190 nan 0.000 0.455 697 V N 0.357 120.294 119.914 0.038 0.000 2.735 697 V HA 0.355 4.473 4.120 -0.003 0.000 0.310 697 V C -0.644 175.450 176.094 -0.000 0.000 1.061 697 V CA -0.864 61.444 62.300 0.014 0.000 0.913 697 V CB 2.064 33.848 31.823 -0.065 0.000 1.005 697 V HN 0.342 nan 8.190 nan 0.000 0.428 698 D N 3.450 123.858 120.400 0.013 0.000 2.453 698 D HA 0.101 4.740 4.640 -0.003 0.000 0.223 698 D C 0.544 176.847 176.300 0.006 0.000 1.183 698 D CA -0.183 53.825 54.000 0.013 0.000 0.933 698 D CB 1.600 42.414 40.800 0.024 0.000 1.038 698 D HN 0.511 nan 8.370 nan 0.000 0.513 699 V N 1.763 121.676 119.914 -0.001 0.000 3.189 699 V HA 0.311 4.429 4.120 -0.003 0.000 0.366 699 V C 0.074 176.176 176.094 0.013 0.000 1.313 699 V CA -0.579 61.720 62.300 -0.002 0.000 1.302 699 V CB -1.228 30.587 31.823 -0.013 0.000 1.260 699 V HN 0.483 nan 8.190 nan 0.000 0.484 710 P HA 0.578 nan 4.420 nan 0.000 0.269 710 P C 0.950 178.111 177.300 -0.232 0.000 1.209 710 P CA 0.323 63.288 63.100 -0.224 0.000 0.776 710 P CB 1.058 32.490 31.700 -0.447 0.000 0.876 711 A N 1.742 124.489 122.820 -0.122 0.000 2.125 711 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 711 A C 1.398 178.939 177.584 -0.073 0.000 1.156 711 A CA 1.706 53.698 52.037 -0.075 0.000 0.671 711 A CB -1.300 17.683 19.000 -0.029 0.000 0.794 711 A HN 0.871 nan 8.150 nan 0.000 0.459 712 H N -2.916 116.076 119.070 -0.129 0.000 2.520 712 H HA 0.660 5.217 4.556 0.002 0.000 0.284 712 H C 0.548 175.836 175.328 -0.068 0.000 1.037 712 H CA 0.082 56.056 56.048 -0.124 0.000 1.168 712 H CB -0.408 29.186 29.762 -0.280 0.000 1.497 712 H HN 0.232 nan 8.280 nan 0.000 0.547 713 A N 2.486 125.095 122.820 -0.352 0.000 2.785 713 A HA 0.198 4.516 4.320 -0.003 0.000 0.294 713 A C 0.042 177.537 177.584 -0.148 0.000 1.597 713 A CA -0.540 51.353 52.037 -0.240 0.000 1.283 713 A CB -0.365 18.513 19.000 -0.204 0.000 1.088 713 A HN 0.353 nan 8.150 nan 0.000 0.568 714 R N 1.529 121.950 120.500 -0.132 0.000 2.674 714 R HA 0.596 4.934 4.340 -0.003 0.000 0.266 714 R C -1.213 174.836 176.300 -0.417 0.000 1.016 714 R CA -0.707 55.230 56.100 -0.271 0.000 1.062 714 R CB 0.976 31.089 30.300 -0.311 0.000 1.142 714 R HN 0.556 nan 8.270 nan 0.000 0.517 715 D N 0.656 120.661 120.400 -0.658 0.000 2.738 715 D HA 0.404 5.043 4.640 -0.003 0.000 0.237 715 D C -0.910 174.612 176.300 -1.296 0.000 1.123 715 D CA -0.269 53.270 54.000 -0.768 0.000 0.856 715 D CB 1.688 42.188 40.800 -0.500 0.000 1.552 715 D HN 0.148 nan 8.370 nan 0.000 0.480 716 F N 1.524 120.789 119.950 -1.142 0.000 2.495 716 F HA 0.368 4.892 4.527 -0.004 0.000 0.327 716 F C 0.700 176.025 175.800 -0.791 0.000 1.103 716 F CA -0.583 56.810 58.000 -1.012 0.000 0.949 716 F CB 1.596 39.720 39.000 -1.461 0.000 1.142 716 F HN 0.130 nan 8.300 nan 0.000 0.457 717 H N 3.101 122.300 119.070 0.215 0.000 2.797 717 H HA 0.441 4.996 4.556 -0.002 0.000 0.372 717 H C -0.682 174.765 175.328 0.198 0.000 1.168 717 H CA -0.882 55.274 56.048 0.180 0.000 1.163 717 H CB 2.416 32.204 29.762 0.043 0.000 1.778 717 H HN 0.286 nan 8.280 nan 0.000 0.551 718 I N 2.498 123.173 120.570 0.174 0.000 2.396 718 I HA -0.060 4.108 4.170 -0.003 0.000 0.289 718 I C 0.918 177.056 176.117 0.035 0.000 1.056 718 I CA -0.300 60.965 61.300 -0.058 0.000 1.365 718 I CB -0.094 37.855 38.000 -0.085 0.000 1.407 718 I HN 0.454 nan 8.210 nan 0.000 0.509 719 N N 7.435 126.144 118.700 0.015 0.000 2.406 719 N HA 0.050 4.788 4.740 -0.003 0.000 0.265 719 N C 1.036 176.614 175.510 0.113 0.000 1.203 719 N CA -0.020 53.098 53.050 0.113 0.000 0.945 719 N CB 0.767 39.330 38.487 0.126 0.000 1.165 719 N HN 0.530 nan 8.380 nan 0.000 0.485 720 L N 2.948 124.233 121.223 0.104 0.000 2.261 720 L HA -0.192 4.147 4.340 -0.003 0.000 0.216 720 L C 1.414 178.304 176.870 0.034 0.000 1.114 720 L CA 1.050 55.920 54.840 0.050 0.000 0.777 720 L CB -0.416 41.624 42.059 -0.033 0.000 0.910 720 L HN 0.474 nan 8.230 nan 0.000 0.440 721 F N -0.079 119.914 119.950 0.071 0.000 2.293 721 F HA -0.172 4.354 4.527 -0.002 0.000 0.300 721 F C 2.526 178.371 175.800 0.075 0.000 1.086 721 F CA 0.922 58.967 58.000 0.074 0.000 1.375 721 F CB -0.157 38.875 39.000 0.054 0.000 1.045 721 F HN 0.120 nan 8.300 nan 0.000 0.516 722 Q N 0.010 119.941 119.800 0.219 0.000 2.444 722 Q HA 0.052 4.390 4.340 -0.003 0.000 0.206 722 Q C 1.419 177.506 176.000 0.145 0.000 0.948 722 Q CA 0.670 56.550 55.803 0.129 0.000 0.946 722 Q CB 0.215 28.959 28.738 0.010 0.000 1.027 722 Q HN 0.459 nan 8.270 nan 0.000 0.513 723 V N -4.367 115.663 119.914 0.193 0.000 3.166 723 V HA 0.191 4.309 4.120 -0.003 0.000 0.332 723 V C 1.527 177.818 176.094 0.329 0.000 1.434 723 V CA -0.078 62.421 62.300 0.332 0.000 1.121 723 V CB -0.573 31.477 31.823 0.380 0.000 1.062 723 V HN 0.043 nan 8.190 nan 0.000 0.489 724 L N 0.493 121.833 121.223 0.195 0.000 2.043 724 L HA -0.074 4.265 4.340 -0.003 0.000 0.212 724 L C 0.009 176.891 176.870 0.020 0.000 1.075 724 L CA 2.394 57.291 54.840 0.095 0.000 0.752 724 L CB -1.279 40.838 42.059 0.096 0.000 0.891 724 L HN 0.385 nan 8.230 nan 0.000 0.432 725 P HA -0.223 nan 4.420 nan 0.000 0.216 725 P C 1.022 178.336 177.300 0.023 0.000 1.150 725 P CA 1.322 64.446 63.100 0.041 0.000 0.837 725 P CB -0.096 31.665 31.700 0.101 0.000 0.786 726 W N 0.194 121.447 121.300 -0.079 0.000 2.407 726 W HA -0.077 4.583 4.660 -0.002 0.000 0.305 726 W C 1.915 178.307 176.519 -0.211 0.000 1.196 726 W CA 1.204 58.455 57.345 -0.157 0.000 1.311 726 W CB -1.043 28.326 29.460 -0.151 0.000 1.135 726 W HN -0.237 nan 8.180 nan 0.000 0.514 727 L N 0.967 122.026 121.223 -0.273 0.000 2.012 727 L HA -0.265 4.073 4.340 -0.003 0.000 0.210 727 L C 2.659 178.999 176.870 -0.884 0.000 1.073 727 L CA 2.123 56.602 54.840 -0.603 0.000 0.748 727 L CB -1.090 40.825 42.059 -0.240 0.000 0.891 727 L HN -0.026 nan 8.230 nan 0.000 0.431 728 K N 0.116 119.915 120.400 -1.001 0.000 2.103 728 K HA -0.281 4.038 4.320 -0.003 0.000 0.207 728 K C 2.061 178.262 176.600 -0.665 0.000 1.048 728 K CA 1.904 57.450 56.287 -1.236 0.000 0.930 728 K CB 0.051 32.116 32.500 -0.726 0.000 0.716 728 K HN 0.126 nan 8.250 nan 0.000 0.444 729 E N 0.724 120.638 120.200 -0.477 0.000 2.046 729 E HA -0.124 4.224 4.350 -0.003 0.000 0.190 729 E C 1.515 177.886 176.600 -0.381 0.000 0.982 729 E CA 1.464 57.664 56.400 -0.332 0.000 0.800 729 E CB 0.132 29.697 29.700 -0.224 0.000 0.756 729 E HN 0.090 nan 8.360 nan 0.000 0.449 730 K N -0.143 119.912 120.400 -0.575 0.000 2.296 730 K HA 0.064 4.383 4.320 -0.003 0.000 0.200 730 K C 1.515 177.722 176.600 -0.655 0.000 1.048 730 K CA 0.631 56.545 56.287 -0.622 0.000 0.966 730 K CB 0.136 32.085 32.500 -0.918 0.000 0.754 730 K HN 0.283 nan 8.250 nan 0.000 0.466 731 L N 1.377 122.257 121.223 -0.572 0.000 2.728 731 L HA 0.092 4.430 4.340 -0.003 0.000 0.238 731 L C 1.893 178.695 176.870 -0.114 0.000 1.143 731 L CA -0.109 54.511 54.840 -0.367 0.000 0.937 731 L CB -0.040 41.921 42.059 -0.163 0.000 1.225 731 L HN 0.113 nan 8.230 nan 0.000 0.507 732 Q N -0.443 119.253 119.800 -0.173 0.000 2.389 732 Q HA -0.228 4.111 4.340 -0.003 0.000 0.213 732 Q C 0.319 176.323 176.000 0.007 0.000 0.989 732 Q CA 1.672 57.438 55.803 -0.063 0.000 0.891 732 Q CB -0.186 28.491 28.738 -0.102 0.000 0.923 732 Q HN 0.377 nan 8.270 nan 0.000 0.455 733 D N 0.092 120.496 120.400 0.006 0.000 2.433 733 D HA 0.025 4.663 4.640 -0.003 0.000 0.211 733 D C 0.465 176.819 176.300 0.089 0.000 1.114 733 D CA 0.064 54.091 54.000 0.045 0.000 0.837 733 D CB 0.443 41.267 40.800 0.039 0.000 0.984 733 D HN 0.227 nan 8.370 nan 0.000 0.505 734 E N 0.891 121.151 120.200 0.101 0.000 2.463 734 E HA -0.036 4.312 4.350 -0.003 0.000 0.191 734 E C -0.154 176.512 176.600 0.109 0.000 1.083 734 E CA 0.037 56.523 56.400 0.143 0.000 0.872 734 E CB -0.266 29.529 29.700 0.158 0.000 0.966 734 E HN 0.147 nan 8.360 nan 0.000 0.491 735 D N 0.206 120.658 120.400 0.086 0.000 2.697 735 D HA -0.210 4.429 4.640 -0.003 0.000 0.235 735 D C 0.132 176.451 176.300 0.032 0.000 1.167 735 D CA 0.329 54.364 54.000 0.059 0.000 0.656 735 D CB -1.041 39.792 40.800 0.055 0.000 1.025 735 D HN 0.253 nan 8.370 nan 0.000 0.419 736 L N -0.193 121.032 121.223 0.004 0.000 2.664 736 L HA 0.304 4.642 4.340 -0.003 0.000 0.233 736 L C 1.878 178.616 176.870 -0.220 0.000 1.113 736 L CA 0.247 55.005 54.840 -0.136 0.000 0.896 736 L CB 0.051 41.949 42.059 -0.268 0.000 1.163 736 L HN 0.454 nan 8.230 nan 0.000 0.497 737 G N 1.185 109.937 108.800 -0.080 0.000 2.350 737 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.298 737 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.298 737 G C 0.001 174.856 174.900 -0.075 0.000 1.037 737 G CA -0.224 44.848 45.100 -0.047 0.000 1.074 737 G HN 0.110 nan 8.290 nan 0.000 0.511 738 F N -0.830 119.104 119.950 -0.026 0.000 2.589 738 F HA 0.385 4.911 4.527 -0.003 0.000 0.352 738 F C 1.748 177.541 175.800 -0.012 0.000 1.168 738 F CA -0.123 57.859 58.000 -0.029 0.000 1.353 738 F CB 0.399 39.373 39.000 -0.043 0.000 1.116 738 F HN 0.140 nan 8.300 nan 0.000 0.608 739 L N 0.000 121.330 121.223 0.179 0.000 2.949 739 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 739 L CA 0.000 54.908 54.840 0.114 0.000 0.813 739 L CB 0.000 42.111 42.059 0.088 0.000 0.961 739 L HN 0.000 nan 8.230 nan 0.000 0.502