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 1jva_1_B DATA FIRST_RESID 279 DATA SEQUENCE IIYVGSFAKG TNVLMADGSI ECIENIEVGN KVMGKDGRPR EVIKLPRGRE DATA SEQUENCE TMYSVVQKSX XXXXXXXXXX XXPELLKFTC NATNELVVRT PRSVRRLSRT DATA SEQUENCE IKGVEYFEVI TFEMGQKKAP DGRIVELVKE VSKSYPISEG PERANELVES DATA SEQUENCE YRKASNKAYF EWTIEARDLS LLGSHVRKAT YQTYAPILYE NDHFFDYMQK DATA SEQUENCE SKFHLTIEGP KVLAYLLGLW IGDGLSDRAT FSVDSRDTSL MERVTEYAEK DATA SEQUENCE LNLCAEYKDR KEPQVAKTVN LYSXXXXXXX XXXXLNTENP LWDAIVGLGF DATA SEQUENCE LKDGVKNIPS FLSTDNIGTR ETFLAGLIDS DGYVTDEHGI KATIKTIHTS DATA SEQUENCE VRDGLVSLAR SLGLVVSVNA EPXXXXXXXX XHKISYAIYM SGGDVLLNVL DATA SEQUENCE SKCAGSKKFR PAPAAAFARE CRGFYFELQE LKEDDYYGIT LSDDSDHQFL DATA SEQUENCE LANQVVVHSS GER 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 279 I HA 0.000 nan 4.170 nan 0.000 0.288 279 I C 0.000 176.182 176.117 0.108 0.000 1.063 279 I CA 0.000 61.340 61.300 0.067 0.000 1.566 279 I CB 0.000 38.008 38.000 0.014 0.000 1.214 280 I N 1.950 122.524 120.570 0.007 0.000 2.353 280 I HA 0.272 4.444 4.170 0.003 0.000 0.293 280 I C -1.450 174.628 176.117 -0.065 0.000 0.992 280 I CA -0.305 61.023 61.300 0.046 0.000 1.268 280 I CB 0.840 38.860 38.000 0.033 0.000 1.387 280 I HN 0.145 nan 8.210 nan 0.000 0.478 281 Y N 5.600 125.905 120.300 0.010 0.000 2.328 281 Y HA 0.593 5.144 4.550 0.002 0.000 0.333 281 Y C -0.223 175.655 175.900 -0.037 0.000 0.958 281 Y CA -0.762 57.329 58.100 -0.016 0.000 1.167 281 Y CB 1.890 40.335 38.460 -0.025 0.000 1.151 281 Y HN 0.244 nan 8.280 nan 0.000 0.470 282 V N 3.388 123.306 119.914 0.006 0.000 2.697 282 V HA 0.720 4.842 4.120 0.003 0.000 0.300 282 V C -0.051 175.927 176.094 -0.193 0.000 1.115 282 V CA -0.548 61.728 62.300 -0.041 0.000 0.912 282 V CB 1.453 33.281 31.823 0.008 0.000 1.024 282 V HN 0.859 nan 8.190 nan 0.000 0.431 283 G N 4.200 112.908 108.800 -0.154 0.000 2.554 283 G HA2 0.528 4.490 3.960 0.003 0.000 0.238 283 G HA3 0.528 4.490 3.960 0.003 0.000 0.238 283 G C -0.084 174.628 174.900 -0.313 0.000 1.259 283 G CA 0.561 45.510 45.100 -0.252 0.000 0.843 283 G HN 1.135 nan 8.290 nan 0.000 0.582 284 S N -0.969 114.432 115.700 -0.498 0.000 2.683 284 S HA 0.667 5.139 4.470 0.003 0.000 0.269 284 S C -1.598 172.640 174.600 -0.603 0.000 1.165 284 S CA -0.547 57.409 58.200 -0.408 0.000 0.840 284 S CB 0.887 63.983 63.200 -0.174 0.000 1.169 284 S HN 0.483 nan 8.310 nan 0.000 0.490 285 F N 0.969 121.063 119.950 0.241 0.000 2.593 285 F HA 0.807 5.335 4.527 0.002 0.000 0.320 285 F C 0.548 176.556 175.800 0.346 0.000 1.060 285 F CA -0.911 57.258 58.000 0.282 0.000 0.940 285 F CB 1.007 40.168 39.000 0.267 0.000 1.268 285 F HN 0.692 nan 8.300 nan 0.000 0.475 286 A N 1.233 124.337 122.820 0.474 0.000 2.366 286 A HA 0.318 4.640 4.320 0.003 0.000 0.249 286 A C 0.142 177.902 177.584 0.293 0.000 1.084 286 A CA -0.549 51.713 52.037 0.375 0.000 0.794 286 A CB 0.220 19.375 19.000 0.259 0.000 1.034 286 A HN 0.793 nan 8.150 nan 0.000 0.491 287 K N -0.147 120.381 120.400 0.213 0.000 2.414 287 K HA 0.317 4.639 4.320 0.003 0.000 0.272 287 K C 1.258 177.828 176.600 -0.050 0.000 0.993 287 K CA 1.174 57.390 56.287 -0.119 0.000 0.964 287 K CB -0.000 32.456 32.500 -0.073 0.000 0.925 287 K HN 1.549 nan 8.250 nan 0.000 0.487 288 G N 1.887 110.615 108.800 -0.121 0.000 2.253 288 G HA2 -0.263 3.699 3.960 0.003 0.000 0.251 288 G HA3 -0.263 3.699 3.960 0.003 0.000 0.251 288 G C 0.192 175.082 174.900 -0.018 0.000 0.998 288 G CA 0.394 45.462 45.100 -0.053 0.000 0.621 288 G HN 0.683 nan 8.290 nan 0.000 0.524 289 T N 2.865 117.431 114.554 0.020 0.000 2.866 289 T HA 0.268 4.620 4.350 0.003 0.000 0.293 289 T C 0.458 175.143 174.700 -0.024 0.000 1.005 289 T CA 0.356 62.480 62.100 0.040 0.000 1.162 289 T CB 0.305 69.229 68.868 0.093 0.000 0.968 289 T HN 0.395 nan 8.240 nan 0.000 0.530 290 N N 2.548 121.230 118.700 -0.030 0.000 2.499 290 N HA 0.417 5.159 4.740 0.003 0.000 0.281 290 N C -0.548 174.923 175.510 -0.065 0.000 1.098 290 N CA -0.339 52.682 53.050 -0.048 0.000 0.979 290 N CB 1.509 39.972 38.487 -0.041 0.000 1.121 290 N HN 0.258 nan 8.380 nan 0.000 0.466 291 V N 2.002 121.883 119.914 -0.055 0.000 2.769 291 V HA 0.344 4.465 4.120 0.003 0.000 0.312 291 V C -0.175 175.900 176.094 -0.031 0.000 1.061 291 V CA -0.944 61.339 62.300 -0.029 0.000 0.931 291 V CB 2.276 34.084 31.823 -0.026 0.000 1.010 291 V HN 0.427 nan 8.190 nan 0.000 0.433 292 L N 5.289 126.507 121.223 -0.009 0.000 2.265 292 L HA 0.497 4.839 4.340 0.003 0.000 0.288 292 L C 0.012 176.856 176.870 -0.044 0.000 1.058 292 L CA 0.214 55.038 54.840 -0.027 0.000 0.809 292 L CB 0.883 42.931 42.059 -0.018 0.000 1.179 292 L HN 0.517 nan 8.230 nan 0.000 0.429 293 M N 3.494 123.048 119.600 -0.077 0.000 2.247 293 M HA 0.288 4.770 4.480 0.003 0.000 0.326 293 M C 1.470 177.667 176.300 -0.172 0.000 1.134 293 M CA -0.045 55.187 55.300 -0.113 0.000 1.136 293 M CB 0.565 33.102 32.600 -0.105 0.000 1.454 293 M HN 0.719 nan 8.290 nan 0.000 0.467 294 A N 1.158 123.856 122.820 -0.203 0.000 2.084 294 A HA -0.170 4.152 4.320 0.003 0.000 0.221 294 A C 1.364 178.607 177.584 -0.569 0.000 1.161 294 A CA 2.034 53.882 52.037 -0.316 0.000 0.653 294 A CB -0.827 18.036 19.000 -0.229 0.000 0.802 294 A HN 0.881 nan 8.150 nan 0.000 0.457 295 D N -2.165 118.010 120.400 -0.376 0.000 2.340 295 D HA 0.231 4.873 4.640 0.003 0.000 0.220 295 D C 1.158 177.347 176.300 -0.185 0.000 1.039 295 D CA 1.071 54.875 54.000 -0.326 0.000 0.866 295 D CB -0.359 40.381 40.800 -0.101 0.000 0.913 295 D HN 0.768 nan 8.370 nan 0.000 0.523 296 G N 0.451 109.122 108.800 -0.216 0.000 2.176 296 G HA2 -0.269 3.693 3.960 0.003 0.000 0.232 296 G HA3 -0.269 3.693 3.960 0.003 0.000 0.232 296 G C 0.354 175.265 174.900 0.019 0.000 0.986 296 G CA 0.375 45.488 45.100 0.022 0.000 0.643 296 G HN 0.776 nan 8.290 nan 0.000 0.522 297 S N -0.066 115.620 115.700 -0.024 0.000 2.632 297 S HA 0.801 5.273 4.470 0.003 0.000 0.271 297 S C 0.327 174.904 174.600 -0.037 0.000 1.260 297 S CA -0.763 57.424 58.200 -0.022 0.000 1.010 297 S CB 1.999 65.181 63.200 -0.030 0.000 0.965 297 S HN 0.513 nan 8.310 nan 0.000 0.534 298 I N 0.956 121.506 120.570 -0.034 0.000 2.577 298 I HA 0.570 4.742 4.170 0.003 0.000 0.305 298 I C 0.251 176.341 176.117 -0.045 0.000 0.986 298 I CA -0.457 60.819 61.300 -0.040 0.000 1.189 298 I CB 1.636 39.614 38.000 -0.037 0.000 1.355 298 I HN 0.791 nan 8.210 nan 0.000 0.476 299 E N 2.911 123.081 120.200 -0.050 0.000 2.381 299 E HA 0.268 4.620 4.350 0.003 0.000 0.286 299 E C -1.739 174.826 176.600 -0.059 0.000 0.960 299 E CA -0.659 55.709 56.400 -0.054 0.000 0.793 299 E CB 1.873 31.538 29.700 -0.059 0.000 1.225 299 E HN 0.609 nan 8.360 nan 0.000 0.420 300 C N 4.284 123.548 119.300 -0.060 0.000 2.648 300 C HA 0.113 4.575 4.460 0.003 0.000 0.419 300 C C 2.380 177.320 174.990 -0.084 0.000 1.352 300 C CA -0.053 58.922 59.018 -0.072 0.000 1.816 300 C CB -0.775 26.917 27.740 -0.080 0.000 2.598 300 C HN 0.877 nan 8.230 nan 0.000 0.598 301 I N 3.055 123.575 120.570 -0.083 0.000 2.185 301 I HA -0.248 3.924 4.170 0.003 0.000 0.246 301 I C 2.552 178.628 176.117 -0.068 0.000 1.088 301 I CA 2.025 63.289 61.300 -0.061 0.000 1.347 301 I CB -0.161 37.840 38.000 0.001 0.000 1.041 301 I HN 0.862 nan 8.210 nan 0.000 0.415 302 E N 0.422 120.511 120.200 -0.184 0.000 2.204 302 E HA -0.271 4.081 4.350 0.003 0.000 0.195 302 E C 1.222 177.793 176.600 -0.049 0.000 0.990 302 E CA 1.821 58.115 56.400 -0.177 0.000 0.821 302 E CB -1.031 28.444 29.700 -0.375 0.000 0.750 302 E HN 0.703 nan 8.360 nan 0.000 0.477 303 N N 0.506 119.170 118.700 -0.060 0.000 2.467 303 N HA 0.134 4.876 4.740 0.003 0.000 0.184 303 N C 0.379 175.871 175.510 -0.030 0.000 1.106 303 N CA -0.215 52.813 53.050 -0.037 0.000 0.892 303 N CB 0.250 38.711 38.487 -0.044 0.000 0.969 303 N HN 0.139 nan 8.380 nan 0.000 0.454 304 I N 1.857 122.406 120.570 -0.034 0.000 2.588 304 I HA 0.010 4.182 4.170 0.003 0.000 0.283 304 I C 0.186 176.289 176.117 -0.023 0.000 1.119 304 I CA 0.436 61.710 61.300 -0.044 0.000 1.419 304 I CB 0.646 38.602 38.000 -0.072 0.000 1.394 304 I HN 0.053 nan 8.210 nan 0.000 0.562 305 E N 4.164 124.346 120.200 -0.031 0.000 2.281 305 E HA 0.425 4.777 4.350 0.003 0.000 0.262 305 E C -0.943 175.641 176.600 -0.028 0.000 0.933 305 E CA -0.978 55.410 56.400 -0.019 0.000 0.809 305 E CB 2.187 31.877 29.700 -0.016 0.000 1.242 305 E HN 0.239 nan 8.360 nan 0.000 0.418 306 V N 1.565 121.468 119.914 -0.017 0.000 2.788 306 V HA 0.170 4.292 4.120 0.003 0.000 0.307 306 V C 1.392 177.470 176.094 -0.027 0.000 1.069 306 V CA 1.941 64.229 62.300 -0.020 0.000 1.173 306 V CB 0.495 32.313 31.823 -0.008 0.000 0.925 306 V HN 1.070 nan 8.190 nan 0.000 0.492 307 G N 3.539 112.319 108.800 -0.034 0.000 2.258 307 G HA2 -0.251 3.710 3.960 0.003 0.000 0.233 307 G HA3 -0.251 3.710 3.960 0.003 0.000 0.233 307 G C 0.245 175.117 174.900 -0.047 0.000 1.006 307 G CA 0.247 45.326 45.100 -0.034 0.000 0.620 307 G HN 0.680 nan 8.290 nan 0.000 0.511 308 N N 0.935 119.601 118.700 -0.057 0.000 2.415 308 N HA 0.418 5.160 4.740 0.003 0.000 0.248 308 N C -0.195 175.260 175.510 -0.092 0.000 1.271 308 N CA 0.370 53.377 53.050 -0.072 0.000 0.913 308 N CB 0.310 38.749 38.487 -0.079 0.000 1.129 308 N HN 0.281 nan 8.380 nan 0.000 0.444 309 K N 1.364 121.704 120.400 -0.100 0.000 2.323 309 K HA 0.338 4.660 4.320 0.003 0.000 0.259 309 K C -0.542 175.975 176.600 -0.138 0.000 0.947 309 K CA -0.710 55.509 56.287 -0.113 0.000 0.819 309 K CB 1.803 34.244 32.500 -0.098 0.000 1.109 309 K HN 0.305 nan 8.250 nan 0.000 0.429 310 V N -0.221 119.598 119.914 -0.159 0.000 3.234 310 V HA 0.498 4.620 4.120 0.003 0.000 0.317 310 V C 0.048 176.084 176.094 -0.097 0.000 1.081 310 V CA -1.220 60.987 62.300 -0.154 0.000 1.037 310 V CB 1.245 32.910 31.823 -0.263 0.000 1.148 310 V HN 0.756 nan 8.190 nan 0.000 0.453 311 M N 2.882 122.452 119.600 -0.050 0.000 2.188 311 M HA 0.608 5.090 4.480 0.003 0.000 0.354 311 M C 0.300 176.616 176.300 0.027 0.000 1.342 311 M CA 0.348 55.623 55.300 -0.042 0.000 1.117 311 M CB 0.074 32.648 32.600 -0.042 0.000 1.670 311 M HN 1.111 nan 8.290 nan 0.000 0.466 312 G N 4.034 112.835 108.800 0.001 0.000 2.400 312 G HA2 0.336 4.298 3.960 0.003 0.000 0.301 312 G HA3 0.336 4.298 3.960 0.003 0.000 0.301 312 G C 0.347 175.253 174.900 0.011 0.000 1.154 312 G CA -0.681 44.429 45.100 0.017 0.000 0.852 312 G HN 1.000 nan 8.290 nan 0.000 0.511 313 K N 0.295 120.697 120.400 0.004 0.000 2.366 313 K HA -0.183 4.139 4.320 0.003 0.000 0.202 313 K C 1.030 177.636 176.600 0.011 0.000 1.045 313 K CA 1.899 58.187 56.287 0.001 0.000 0.934 313 K CB 0.087 32.580 32.500 -0.012 0.000 0.746 313 K HN 0.464 nan 8.250 nan 0.000 0.470 314 D N -0.629 119.777 120.400 0.010 0.000 2.339 314 D HA 0.066 4.708 4.640 0.003 0.000 0.217 314 D C 1.204 177.523 176.300 0.032 0.000 1.050 314 D CA 0.572 54.580 54.000 0.014 0.000 0.856 314 D CB 0.314 41.116 40.800 0.004 0.000 0.922 314 D HN 0.424 nan 8.370 nan 0.000 0.518 315 G N 0.217 109.044 108.800 0.043 0.000 2.175 315 G HA2 -0.255 3.707 3.960 0.003 0.000 0.244 315 G HA3 -0.255 3.707 3.960 0.003 0.000 0.244 315 G C 0.281 175.226 174.900 0.075 0.000 0.982 315 G CA -0.182 44.972 45.100 0.090 0.000 0.641 315 G HN 0.357 nan 8.290 nan 0.000 0.527 316 R N 0.900 121.415 120.500 0.026 0.000 2.573 316 R HA 0.516 4.858 4.340 0.003 0.000 0.272 316 R C -2.394 173.882 176.300 -0.039 0.000 1.009 316 R CA -1.876 54.226 56.100 0.004 0.000 1.059 316 R CB 0.988 31.288 30.300 0.002 0.000 1.112 316 R HN 0.227 nan 8.270 nan 0.000 0.517 317 P HA 0.199 nan 4.420 nan 0.000 0.274 317 P C -0.697 176.566 177.300 -0.062 0.000 1.231 317 P CA -0.305 62.745 63.100 -0.083 0.000 0.790 317 P CB 0.890 32.537 31.700 -0.090 0.000 0.951 318 R N 1.553 122.011 120.500 -0.071 0.000 2.451 318 R HA 0.282 4.624 4.340 0.003 0.000 0.307 318 R C 0.057 176.302 176.300 -0.091 0.000 0.965 318 R CA -0.701 55.359 56.100 -0.066 0.000 0.865 318 R CB 1.382 31.656 30.300 -0.044 0.000 1.174 318 R HN 0.598 nan 8.270 nan 0.000 0.455 319 E N 2.757 122.914 120.200 -0.072 0.000 2.290 319 E HA 0.114 4.466 4.350 0.003 0.000 0.277 319 E C -0.615 175.938 176.600 -0.078 0.000 1.035 319 E CA -0.369 55.988 56.400 -0.072 0.000 0.873 319 E CB 0.965 30.636 29.700 -0.048 0.000 1.029 319 E HN 0.164 nan 8.360 nan 0.000 0.419 320 V N 7.903 127.759 119.914 -0.097 0.000 2.405 320 V HA 0.030 4.152 4.120 0.003 0.000 0.264 320 V C 1.230 177.295 176.094 -0.048 0.000 1.048 320 V CA 0.103 62.346 62.300 -0.095 0.000 0.966 320 V CB 0.307 32.054 31.823 -0.126 0.000 1.015 320 V HN 0.711 nan 8.190 nan 0.000 0.477 321 I N 2.103 122.658 120.570 -0.024 0.000 2.494 321 I HA 0.281 4.453 4.170 0.003 0.000 0.250 321 I C 1.058 177.178 176.117 0.006 0.000 1.112 321 I CA 0.753 62.050 61.300 -0.005 0.000 1.438 321 I CB 0.115 38.120 38.000 0.008 0.000 1.111 321 I HN 0.487 nan 8.210 nan 0.000 0.431 322 K N 1.080 121.489 120.400 0.016 0.000 2.346 322 K HA 0.691 5.012 4.320 0.003 0.000 0.238 322 K C -1.296 175.328 176.600 0.039 0.000 1.039 322 K CA -0.832 55.473 56.287 0.030 0.000 0.861 322 K CB 2.272 34.798 32.500 0.044 0.000 1.278 322 K HN 0.186 nan 8.250 nan 0.000 0.460 323 L N 2.898 124.154 121.223 0.055 0.000 2.470 323 L HA 0.329 4.671 4.340 0.003 0.000 0.256 323 L C -2.417 174.512 176.870 0.099 0.000 1.357 323 L CA -1.770 53.119 54.840 0.081 0.000 0.902 323 L CB 1.560 43.662 42.059 0.071 0.000 1.121 323 L HN 0.475 nan 8.230 nan 0.000 0.507 324 P HA 0.123 nan 4.420 nan 0.000 0.264 324 P C -0.585 176.809 177.300 0.157 0.000 1.183 324 P CA 0.120 63.310 63.100 0.151 0.000 0.763 324 P CB 0.561 32.368 31.700 0.179 0.000 0.807 325 R N 1.623 122.166 120.500 0.071 0.000 2.771 325 R HA 0.850 5.192 4.340 0.003 0.000 0.274 325 R C 0.040 176.118 176.300 -0.369 0.000 0.987 325 R CA -0.604 55.397 56.100 -0.166 0.000 0.908 325 R CB 2.415 32.608 30.300 -0.179 0.000 1.213 325 R HN 0.778 nan 8.270 nan 0.000 0.468 326 G N 0.953 109.200 108.800 -0.922 0.000 2.343 326 G HA2 0.196 4.158 3.960 0.003 0.000 0.289 326 G HA3 0.196 4.158 3.960 0.003 0.000 0.289 326 G C -1.600 172.468 174.900 -1.387 0.000 1.295 326 G CA -0.933 43.532 45.100 -1.058 0.000 0.869 326 G HN 0.372 nan 8.290 nan 0.000 0.522 327 R N -0.369 119.683 120.500 -0.748 0.000 2.854 327 R HA 0.832 5.174 4.340 0.003 0.000 0.271 327 R C -0.727 175.611 176.300 0.064 0.000 0.994 327 R CA -0.786 55.121 56.100 -0.323 0.000 0.945 327 R CB 2.578 32.769 30.300 -0.183 0.000 1.194 327 R HN 0.777 nan 8.270 nan 0.000 0.476 328 E N -0.110 120.185 120.200 0.158 0.000 2.377 328 E HA 0.068 4.420 4.350 0.003 0.000 0.277 328 E C -1.403 175.245 176.600 0.080 0.000 1.190 328 E CA -0.455 56.029 56.400 0.140 0.000 0.917 328 E CB 1.485 31.307 29.700 0.204 0.000 1.296 328 E HN 0.496 nan 8.360 nan 0.000 0.417 329 T N 2.483 117.047 114.554 0.016 0.000 2.946 329 T HA 0.167 4.519 4.350 0.003 0.000 0.311 329 T C 0.038 174.696 174.700 -0.070 0.000 1.063 329 T CA 0.193 62.256 62.100 -0.062 0.000 1.139 329 T CB 0.134 68.936 68.868 -0.111 0.000 0.994 329 T HN 0.208 nan 8.240 nan 0.000 0.547 330 M N 2.117 121.632 119.600 -0.141 0.000 2.644 330 M HA 0.485 4.967 4.480 0.003 0.000 0.316 330 M C -1.088 175.064 176.300 -0.247 0.000 1.200 330 M CA -0.885 54.369 55.300 -0.077 0.000 0.944 330 M CB 1.568 34.177 32.600 0.015 0.000 1.691 330 M HN 0.573 nan 8.290 nan 0.000 0.471 331 Y N -0.320 119.981 120.300 0.002 0.000 2.406 331 Y HA 0.393 4.945 4.550 0.003 0.000 0.340 331 Y C 0.202 176.068 175.900 -0.057 0.000 0.975 331 Y CA -0.847 57.240 58.100 -0.022 0.000 1.056 331 Y CB 1.989 40.429 38.460 -0.033 0.000 1.210 331 Y HN 0.670 nan 8.280 nan 0.000 0.448 332 S N 2.181 117.943 115.700 0.104 0.000 2.457 332 S HA 0.728 5.200 4.470 0.003 0.000 0.289 332 S C -0.862 173.712 174.600 -0.043 0.000 1.163 332 S CA -0.669 57.535 58.200 0.007 0.000 1.078 332 S CB 0.885 64.102 63.200 0.028 0.000 0.987 332 S HN 0.347 nan 8.310 nan 0.000 0.482 333 V N 4.059 123.824 119.914 -0.249 0.000 2.394 333 V HA 0.591 4.713 4.120 0.003 0.000 0.282 333 V C -0.349 175.722 176.094 -0.039 0.000 1.031 333 V CA -0.568 61.587 62.300 -0.242 0.000 0.881 333 V CB 1.188 32.510 31.823 -0.836 0.000 0.982 333 V HN 0.861 nan 8.190 nan 0.000 0.451 334 V N 4.280 124.283 119.914 0.149 0.000 2.760 334 V HA 0.386 4.508 4.120 0.003 0.000 0.309 334 V C -0.176 176.113 176.094 0.325 0.000 1.077 334 V CA -0.784 61.627 62.300 0.185 0.000 0.910 334 V CB 1.864 33.760 31.823 0.122 0.000 1.008 334 V HN 0.952 nan 8.190 nan 0.000 0.424 335 Q N 3.335 123.333 119.800 0.329 0.000 2.337 335 Q HA 0.208 4.550 4.340 0.003 0.000 0.270 335 Q C -0.229 175.944 176.000 0.289 0.000 1.002 335 Q CA -0.082 55.983 55.803 0.435 0.000 0.888 335 Q CB 0.660 29.581 28.738 0.305 0.000 1.222 335 Q HN 0.617 nan 8.270 nan 0.000 0.400 336 K N 2.247 122.830 120.400 0.305 0.000 2.412 336 K HA 0.126 4.448 4.320 0.003 0.000 0.281 336 K C -0.388 176.309 176.600 0.162 0.000 1.027 336 K CA 0.040 56.443 56.287 0.194 0.000 0.989 336 K CB 0.765 33.369 32.500 0.172 0.000 0.935 336 K HN 0.725 nan 8.250 nan 0.000 0.475 352 E N 1.863 122.061 120.200 -0.004 0.000 2.558 352 E HA 0.164 4.515 4.350 0.003 0.000 0.205 352 E C 0.014 176.576 176.600 -0.062 0.000 1.006 352 E CA -0.055 56.320 56.400 -0.041 0.000 0.961 352 E CB -0.177 29.499 29.700 -0.040 0.000 1.044 352 E HN 0.378 nan 8.360 nan 0.000 0.465 353 L N 1.781 122.985 121.223 -0.032 0.000 2.540 353 L HA 0.114 4.456 4.340 0.003 0.000 0.276 353 L C 0.727 177.543 176.870 -0.091 0.000 1.212 353 L CA -0.014 54.806 54.840 -0.033 0.000 0.893 353 L CB 0.032 42.103 42.059 0.021 0.000 1.138 353 L HN 0.024 nan 8.230 nan 0.000 0.491 354 L N 5.107 126.214 121.223 -0.193 0.000 2.417 354 L HA 0.393 4.735 4.340 0.003 0.000 0.268 354 L C 0.209 177.011 176.870 -0.114 0.000 1.158 354 L CA 0.033 54.693 54.840 -0.300 0.000 0.819 354 L CB 0.586 42.181 42.059 -0.772 0.000 1.112 354 L HN 0.719 nan 8.230 nan 0.000 0.458 355 K N 2.239 122.641 120.400 0.003 0.000 2.658 355 K HA 0.741 5.063 4.320 0.003 0.000 0.293 355 K C -1.367 175.413 176.600 0.299 0.000 1.026 355 K CA -0.928 55.436 56.287 0.129 0.000 0.871 355 K CB 2.057 34.593 32.500 0.061 0.000 1.524 355 K HN 0.439 nan 8.250 nan 0.000 0.400 356 F N -2.525 117.469 119.950 0.073 0.000 2.799 356 F HA 0.527 5.056 4.527 0.003 0.000 0.316 356 F C -1.988 173.903 175.800 0.152 0.000 1.155 356 F CA -0.725 57.335 58.000 0.101 0.000 0.916 356 F CB 1.547 40.609 39.000 0.104 0.000 1.294 356 F HN 0.447 nan 8.300 nan 0.000 0.447 357 T N 1.840 116.560 114.554 0.276 0.000 2.824 357 T HA 0.668 5.020 4.350 0.003 0.000 0.282 357 T C -0.640 174.273 174.700 0.355 0.000 0.993 357 T CA -0.425 61.774 62.100 0.164 0.000 0.967 357 T CB 1.021 69.979 68.868 0.149 0.000 0.960 357 T HN 1.101 nan 8.240 nan 0.000 0.441 358 C N 2.364 121.798 119.300 0.224 0.000 3.161 358 C HA 0.908 5.370 4.460 0.003 0.000 0.330 358 C C -0.148 174.897 174.990 0.091 0.000 1.396 358 C CA -1.294 57.818 59.018 0.157 0.000 1.536 358 C CB 0.868 28.670 27.740 0.103 0.000 1.978 358 C HN 0.880 nan 8.230 nan 0.000 0.454 359 N N 0.621 119.300 118.700 -0.036 0.000 2.458 359 N HA 0.495 5.237 4.740 0.003 0.000 0.271 359 N C 0.798 176.350 175.510 0.069 0.000 1.210 359 N CA -0.095 52.949 53.050 -0.010 0.000 0.978 359 N CB 0.741 39.095 38.487 -0.221 0.000 1.206 359 N HN 1.081 nan 8.380 nan 0.000 0.536 360 A N -0.316 122.599 122.820 0.159 0.000 1.940 360 A HA -0.182 4.140 4.320 0.003 0.000 0.219 360 A C 1.959 179.580 177.584 0.061 0.000 1.176 360 A CA 2.301 54.491 52.037 0.256 0.000 0.631 360 A CB -1.324 17.836 19.000 0.267 0.000 0.814 360 A HN 0.845 nan 8.150 nan 0.000 0.446 361 T N -0.560 113.983 114.554 -0.018 0.000 3.088 361 T HA -0.022 4.330 4.350 0.003 0.000 0.259 361 T C 0.798 175.430 174.700 -0.113 0.000 1.122 361 T CA 0.082 62.160 62.100 -0.036 0.000 1.095 361 T CB -0.836 68.019 68.868 -0.022 0.000 0.930 361 T HN 0.559 nan 8.240 nan 0.000 0.508 362 N N 2.203 120.806 118.700 -0.162 0.000 2.412 362 N HA -0.050 4.692 4.740 0.003 0.000 0.258 362 N C -0.750 174.666 175.510 -0.155 0.000 1.236 362 N CA 0.405 53.330 53.050 -0.207 0.000 0.882 362 N CB 0.472 38.791 38.487 -0.280 0.000 1.066 362 N HN 0.512 nan 8.380 nan 0.000 0.465 363 E N 3.928 124.022 120.200 -0.177 0.000 2.130 363 E HA 0.167 4.519 4.350 0.003 0.000 0.284 363 E C -0.303 176.231 176.600 -0.111 0.000 1.018 363 E CA -0.381 55.896 56.400 -0.206 0.000 0.817 363 E CB 1.160 30.593 29.700 -0.446 0.000 1.078 363 E HN 0.457 nan 8.360 nan 0.000 0.396 364 L N 3.058 124.202 121.223 -0.131 0.000 2.367 364 L HA 0.143 4.485 4.340 0.003 0.000 0.275 364 L C -0.005 176.746 176.870 -0.198 0.000 1.129 364 L CA -0.711 54.052 54.840 -0.128 0.000 0.839 364 L CB 0.662 42.609 42.059 -0.187 0.000 1.133 364 L HN 0.279 nan 8.230 nan 0.000 0.453 365 V N 4.983 124.804 119.914 -0.155 0.000 2.405 365 V HA 0.218 4.340 4.120 0.003 0.000 0.264 365 V C 0.327 176.231 176.094 -0.316 0.000 1.048 365 V CA -0.315 61.883 62.300 -0.170 0.000 0.966 365 V CB 0.814 32.577 31.823 -0.100 0.000 1.015 365 V HN 0.569 nan 8.190 nan 0.000 0.477 366 V N 3.266 122.897 119.914 -0.472 0.000 3.074 366 V HA 0.789 4.911 4.120 0.003 0.000 0.314 366 V C -0.541 175.195 176.094 -0.597 0.000 1.117 366 V CA -1.207 60.720 62.300 -0.622 0.000 1.014 366 V CB 2.501 33.829 31.823 -0.825 0.000 1.057 366 V HN 0.733 nan 8.190 nan 0.000 0.438 367 R N 0.270 120.382 120.500 -0.647 0.000 2.673 367 R HA 0.795 5.137 4.340 0.003 0.000 0.281 367 R C -1.323 174.743 176.300 -0.389 0.000 0.991 367 R CA -0.560 55.257 56.100 -0.471 0.000 0.896 367 R CB 2.634 32.439 30.300 -0.825 0.000 1.201 367 R HN 0.927 nan 8.270 nan 0.000 0.457 368 T N 3.560 118.292 114.554 0.296 0.000 2.921 368 T HA 0.375 4.727 4.350 0.003 0.000 0.297 368 T C -2.640 172.414 174.700 0.590 0.000 1.013 368 T CA -1.446 60.943 62.100 0.481 0.000 0.990 368 T CB 2.129 71.356 68.868 0.598 0.000 1.023 368 T HN 0.357 nan 8.240 nan 0.000 0.447 369 P HA 0.191 nan 4.420 nan 0.000 0.272 369 P C -0.408 177.174 177.300 0.470 0.000 1.223 369 P CA -0.482 62.910 63.100 0.488 0.000 0.784 369 P CB 0.979 32.929 31.700 0.417 0.000 0.923 370 R N 0.752 121.357 120.500 0.175 0.000 2.531 370 R HA 0.544 4.886 4.340 0.003 0.000 0.273 370 R C 0.356 176.786 176.300 0.217 0.000 1.070 370 R CA -0.202 55.982 56.100 0.141 0.000 1.112 370 R CB 0.609 30.791 30.300 -0.197 0.000 1.049 370 R HN 0.508 nan 8.270 nan 0.000 0.508 371 S N 0.789 116.638 115.700 0.249 0.000 2.535 371 S HA 0.481 4.953 4.470 0.003 0.000 0.272 371 S C -1.751 172.736 174.600 -0.189 0.000 1.149 371 S CA -0.731 57.418 58.200 -0.085 0.000 0.888 371 S CB 1.717 64.547 63.200 -0.616 0.000 1.110 371 S HN 0.340 nan 8.310 nan 0.000 0.463 372 V N 4.851 124.661 119.914 -0.174 0.000 3.048 372 V HA 0.981 5.103 4.120 0.003 0.000 0.303 372 V C -1.833 174.174 176.094 -0.145 0.000 1.214 372 V CA -0.508 61.635 62.300 -0.260 0.000 0.984 372 V CB 2.161 33.795 31.823 -0.315 0.000 1.054 372 V HN 1.255 nan 8.190 nan 0.000 0.430 373 R N 4.127 124.546 120.500 -0.134 0.000 2.687 373 R HA 0.666 5.008 4.340 0.003 0.000 0.265 373 R C -1.622 174.644 176.300 -0.057 0.000 1.048 373 R CA -0.946 55.106 56.100 -0.080 0.000 0.884 373 R CB 1.468 31.720 30.300 -0.080 0.000 1.258 373 R HN 0.644 nan 8.270 nan 0.000 0.469 374 R N 1.603 122.082 120.500 -0.034 0.000 2.720 374 R HA 0.766 5.107 4.340 0.003 0.000 0.272 374 R C -0.807 175.499 176.300 0.010 0.000 0.991 374 R CA -0.965 55.127 56.100 -0.012 0.000 1.010 374 R CB 1.714 31.998 30.300 -0.027 0.000 1.141 374 R HN 0.735 nan 8.270 nan 0.000 0.494 375 L N -2.206 119.044 121.223 0.045 0.000 2.789 375 L HA 0.440 4.782 4.340 0.003 0.000 0.258 375 L C -0.803 176.123 176.870 0.093 0.000 0.966 375 L CA -1.105 53.768 54.840 0.055 0.000 0.916 375 L CB 1.911 43.984 42.059 0.025 0.000 1.475 375 L HN 0.669 nan 8.230 nan 0.000 0.418 376 S N 1.503 117.253 115.700 0.084 0.000 2.586 376 S HA 0.821 5.293 4.470 0.003 0.000 0.274 376 S C -0.373 174.235 174.600 0.013 0.000 1.281 376 S CA -0.648 57.579 58.200 0.045 0.000 1.035 376 S CB 1.751 64.957 63.200 0.012 0.000 0.962 376 S HN 1.006 nan 8.310 nan 0.000 0.512 377 R N 0.942 121.445 120.500 0.004 0.000 2.561 377 R HA 0.362 4.704 4.340 0.003 0.000 0.266 377 R C -1.465 174.887 176.300 0.087 0.000 1.091 377 R CA -0.387 55.730 56.100 0.028 0.000 0.927 377 R CB 1.738 32.049 30.300 0.019 0.000 1.240 377 R HN 0.934 nan 8.270 nan 0.000 0.449 378 T N 2.081 116.676 114.554 0.069 0.000 2.767 378 T HA 0.543 4.895 4.350 0.003 0.000 0.288 378 T C 0.347 175.127 174.700 0.132 0.000 0.963 378 T CA -0.638 61.529 62.100 0.111 0.000 1.019 378 T CB 0.691 69.579 68.868 0.033 0.000 0.923 378 T HN 0.451 nan 8.240 nan 0.000 0.468 379 I N 2.990 123.719 120.570 0.265 0.000 2.537 379 I HA 0.354 4.526 4.170 0.003 0.000 0.276 379 I C -0.076 176.144 176.117 0.171 0.000 1.063 379 I CA -1.037 60.341 61.300 0.130 0.000 1.144 379 I CB 0.813 38.743 38.000 -0.117 0.000 1.252 379 I HN 0.750 nan 8.210 nan 0.000 0.480 380 K N 4.290 124.741 120.400 0.085 0.000 3.549 380 K HA -0.180 4.142 4.320 0.003 0.000 0.275 380 K C 0.866 177.501 176.600 0.058 0.000 1.060 380 K CA 0.490 56.814 56.287 0.061 0.000 0.812 380 K CB -1.498 31.036 32.500 0.056 0.000 1.374 380 K HN 1.188 nan 8.250 nan 0.000 0.455 381 G N -1.423 107.398 108.800 0.036 0.000 2.304 381 G HA2 -0.355 3.607 3.960 0.003 0.000 0.252 381 G HA3 -0.355 3.607 3.960 0.003 0.000 0.252 381 G C 0.247 175.129 174.900 -0.030 0.000 1.014 381 G CA 0.266 45.367 45.100 0.003 0.000 0.619 381 G HN 0.351 nan 8.290 nan 0.000 0.525 382 V N 1.151 121.054 119.914 -0.020 0.000 2.532 382 V HA 0.554 4.676 4.120 0.003 0.000 0.295 382 V C 0.256 176.180 176.094 -0.284 0.000 1.041 382 V CA -0.724 61.447 62.300 -0.214 0.000 0.926 382 V CB 1.734 33.326 31.823 -0.385 0.000 0.992 382 V HN 0.383 nan 8.190 nan 0.000 0.457 383 E N 3.030 122.984 120.200 -0.409 0.000 2.197 383 E HA 0.537 4.889 4.350 0.003 0.000 0.281 383 E C -1.625 174.640 176.600 -0.559 0.000 0.995 383 E CA -0.261 55.944 56.400 -0.325 0.000 0.808 383 E CB 1.265 30.802 29.700 -0.272 0.000 1.093 383 E HN 0.610 nan 8.360 nan 0.000 0.394 384 Y N 0.880 121.009 120.300 -0.284 0.000 2.602 384 Y HA 0.432 4.984 4.550 0.003 0.000 0.342 384 Y C -0.566 175.068 175.900 -0.444 0.000 1.029 384 Y CA -1.205 56.673 58.100 -0.370 0.000 1.080 384 Y CB 0.961 39.296 38.460 -0.208 0.000 1.284 384 Y HN 0.395 nan 8.280 nan 0.000 0.485 385 F N 1.259 121.033 119.950 -0.293 0.000 2.405 385 F HA 0.355 4.883 4.527 0.003 0.000 0.355 385 F C 0.177 175.806 175.800 -0.284 0.000 1.121 385 F CA -1.155 56.618 58.000 -0.378 0.000 1.112 385 F CB 1.158 39.725 39.000 -0.722 0.000 1.126 385 F HN 0.389 nan 8.300 nan 0.000 0.481 386 E N 3.002 123.235 120.200 0.056 0.000 2.171 386 E HA 0.595 4.947 4.350 0.003 0.000 0.271 386 E C -1.679 174.936 176.600 0.025 0.000 0.916 386 E CA -0.608 55.804 56.400 0.020 0.000 0.774 386 E CB 1.731 31.430 29.700 -0.001 0.000 1.128 386 E HN 0.383 nan 8.360 nan 0.000 0.403 387 V N 6.382 126.310 119.914 0.024 0.000 2.384 387 V HA 0.400 4.522 4.120 0.003 0.000 0.287 387 V C -0.068 176.008 176.094 -0.031 0.000 1.020 387 V CA -0.565 61.732 62.300 -0.004 0.000 0.850 387 V CB 1.202 33.032 31.823 0.012 0.000 0.987 387 V HN 0.632 nan 8.190 nan 0.000 0.436 388 I N 4.999 125.534 120.570 -0.058 0.000 2.404 388 I HA 0.706 4.878 4.170 0.003 0.000 0.293 388 I C 0.130 176.169 176.117 -0.130 0.000 0.992 388 I CA -0.167 61.102 61.300 -0.052 0.000 1.149 388 I CB 2.228 40.217 38.000 -0.019 0.000 1.315 388 I HN 0.767 nan 8.210 nan 0.000 0.446 389 T N 1.804 116.299 114.554 -0.098 0.000 2.868 389 T HA 0.551 4.903 4.350 0.003 0.000 0.306 389 T C -0.902 173.902 174.700 0.175 0.000 1.224 389 T CA -0.678 61.308 62.100 -0.190 0.000 1.012 389 T CB 1.699 70.253 68.868 -0.524 0.000 1.221 389 T HN 0.065 nan 8.240 nan 0.000 0.499 390 F N 2.239 122.236 119.950 0.078 0.000 2.408 390 F HA 0.672 5.201 4.527 0.004 0.000 0.344 390 F C 0.777 176.790 175.800 0.354 0.000 1.112 390 F CA -1.097 57.033 58.000 0.216 0.000 1.096 390 F CB 1.204 40.420 39.000 0.360 0.000 1.129 390 F HN 0.909 nan 8.300 nan 0.000 0.486 391 E N 2.562 122.875 120.200 0.189 0.000 2.407 391 E HA 0.312 4.664 4.350 0.003 0.000 0.279 391 E C -1.501 174.792 176.600 -0.511 0.000 1.012 391 E CA -1.089 55.286 56.400 -0.042 0.000 0.800 391 E CB 1.707 31.520 29.700 0.188 0.000 1.276 391 E HN 0.210 nan 8.360 nan 0.000 0.452 392 M N 1.951 121.124 119.600 -0.712 0.000 2.217 392 M HA 0.353 4.835 4.480 0.003 0.000 0.352 392 M C 0.310 176.411 176.300 -0.333 0.000 1.376 392 M CA 0.589 55.508 55.300 -0.635 0.000 1.107 392 M CB 0.355 32.630 32.600 -0.541 0.000 1.723 392 M HN 0.885 nan 8.290 nan 0.000 0.461 393 G N 3.482 112.092 108.800 -0.315 0.000 3.195 393 G HA2 0.727 4.689 3.960 0.003 0.000 0.217 393 G HA3 0.727 4.689 3.960 0.003 0.000 0.217 393 G C -1.487 173.308 174.900 -0.175 0.000 1.166 393 G CA -0.369 44.614 45.100 -0.194 0.000 0.812 393 G HN 0.604 nan 8.290 nan 0.000 0.617 394 Q N -1.162 118.560 119.800 -0.129 0.000 2.426 394 Q HA 0.705 5.047 4.340 0.003 0.000 0.278 394 Q C -1.235 174.716 176.000 -0.082 0.000 1.007 394 Q CA -0.945 54.797 55.803 -0.103 0.000 0.850 394 Q CB 2.347 31.037 28.738 -0.080 0.000 1.427 394 Q HN 0.587 nan 8.270 nan 0.000 0.391 395 K N 0.729 121.088 120.400 -0.068 0.000 2.502 395 K HA 0.529 4.851 4.320 0.003 0.000 0.257 395 K C -1.440 175.134 176.600 -0.044 0.000 0.938 395 K CA -1.041 55.213 56.287 -0.055 0.000 0.819 395 K CB 1.822 34.289 32.500 -0.055 0.000 1.333 395 K HN 0.554 nan 8.250 nan 0.000 0.434 396 K N 2.147 122.524 120.400 -0.038 0.000 2.383 396 K HA 0.258 4.580 4.320 0.003 0.000 0.286 396 K C -0.875 175.707 176.600 -0.029 0.000 1.051 396 K CA 0.123 56.391 56.287 -0.033 0.000 0.974 396 K CB 0.788 33.270 32.500 -0.029 0.000 0.968 396 K HN 0.598 nan 8.250 nan 0.000 0.475 397 A N 6.249 129.050 122.820 -0.031 0.000 2.316 397 A HA 0.372 4.694 4.320 0.003 0.000 0.284 397 A C -1.685 175.887 177.584 -0.019 0.000 1.115 397 A CA -1.481 50.541 52.037 -0.025 0.000 0.812 397 A CB 0.297 19.278 19.000 -0.031 0.000 1.064 397 A HN 0.741 nan 8.150 nan 0.000 0.489 398 P HA -0.169 nan 4.420 nan 0.000 0.221 398 P C 0.268 177.567 177.300 -0.002 0.000 1.141 398 P CA 1.789 64.888 63.100 -0.002 0.000 0.794 398 P CB 0.114 31.819 31.700 0.009 0.000 0.764 399 D N -2.779 117.614 120.400 -0.012 0.000 2.424 399 D HA 0.153 4.794 4.640 0.003 0.000 0.220 399 D C 1.358 177.635 176.300 -0.038 0.000 1.150 399 D CA 0.130 54.118 54.000 -0.019 0.000 0.831 399 D CB -0.678 40.105 40.800 -0.027 0.000 0.981 399 D HN 0.171 nan 8.370 nan 0.000 0.500 400 G N 0.723 109.503 108.800 -0.033 0.000 2.234 400 G HA2 -0.340 3.622 3.960 0.003 0.000 0.260 400 G HA3 -0.340 3.622 3.960 0.003 0.000 0.260 400 G C 0.468 175.339 174.900 -0.048 0.000 0.987 400 G CA -0.010 45.068 45.100 -0.037 0.000 0.625 400 G HN 0.464 nan 8.290 nan 0.000 0.532 401 R N 0.055 120.518 120.500 -0.061 0.000 2.694 401 R HA 0.372 4.714 4.340 0.003 0.000 0.268 401 R C 0.378 176.646 176.300 -0.053 0.000 1.061 401 R CA -0.090 55.968 56.100 -0.069 0.000 1.133 401 R CB 0.361 30.607 30.300 -0.090 0.000 1.020 401 R HN 0.143 nan 8.270 nan 0.000 0.475 402 I N 3.831 124.370 120.570 -0.052 0.000 2.316 402 I HA 0.132 4.304 4.170 0.003 0.000 0.286 402 I C -0.118 175.972 176.117 -0.046 0.000 1.107 402 I CA -0.408 60.865 61.300 -0.046 0.000 1.219 402 I CB 0.569 38.543 38.000 -0.043 0.000 1.455 402 I HN 0.245 nan 8.210 nan 0.000 0.498 403 V N 6.339 126.228 119.914 -0.043 0.000 2.530 403 V HA 0.136 4.258 4.120 0.003 0.000 0.282 403 V C 0.793 176.861 176.094 -0.044 0.000 1.048 403 V CA -0.708 61.573 62.300 -0.032 0.000 0.997 403 V CB 0.987 32.800 31.823 -0.016 0.000 0.987 403 V HN 0.741 nan 8.190 nan 0.000 0.477 404 E N 5.938 126.114 120.200 -0.041 0.000 2.167 404 E HA 0.621 4.973 4.350 0.003 0.000 0.284 404 E C -1.101 175.423 176.600 -0.127 0.000 1.016 404 E CA -0.737 55.607 56.400 -0.093 0.000 0.817 404 E CB 1.313 30.961 29.700 -0.086 0.000 1.080 404 E HN 0.504 nan 8.360 nan 0.000 0.397 405 L N 0.490 121.550 121.223 -0.272 0.000 2.409 405 L HA 0.558 4.899 4.340 0.003 0.000 0.255 405 L C -0.657 175.749 176.870 -0.774 0.000 1.027 405 L CA -1.492 53.026 54.840 -0.537 0.000 0.834 405 L CB 0.728 42.692 42.059 -0.158 0.000 1.426 405 L HN 0.285 nan 8.230 nan 0.000 0.411 406 V N 1.030 120.209 119.914 -1.225 0.000 2.637 406 V HA 0.394 4.516 4.120 0.003 0.000 0.296 406 V C 0.202 175.978 176.094 -0.529 0.000 1.046 406 V CA -0.034 61.709 62.300 -0.928 0.000 1.066 406 V CB 0.595 31.882 31.823 -0.893 0.000 0.968 406 V HN 0.801 nan 8.190 nan 0.000 0.483 407 K N 2.970 123.128 120.400 -0.404 0.000 2.482 407 K HA 0.519 4.841 4.320 0.003 0.000 0.257 407 K C -0.866 175.650 176.600 -0.139 0.000 0.969 407 K CA -0.851 55.286 56.287 -0.251 0.000 0.842 407 K CB 2.469 34.864 32.500 -0.175 0.000 1.359 407 K HN 0.668 nan 8.250 nan 0.000 0.441 408 E N 1.915 122.088 120.200 -0.045 0.000 2.130 408 E HA 0.243 4.595 4.350 0.003 0.000 0.284 408 E C -1.216 175.439 176.600 0.093 0.000 1.018 408 E CA -0.584 55.920 56.400 0.174 0.000 0.817 408 E CB 1.079 30.936 29.700 0.263 0.000 1.078 408 E HN 0.216 nan 8.360 nan 0.000 0.396 409 V N 3.414 123.388 119.914 0.099 0.000 2.483 409 V HA 0.328 4.450 4.120 0.003 0.000 0.295 409 V C -0.109 176.002 176.094 0.028 0.000 1.035 409 V CA -0.580 61.743 62.300 0.039 0.000 0.896 409 V CB 1.777 33.615 31.823 0.025 0.000 0.986 409 V HN 0.626 nan 8.190 nan 0.000 0.447 410 S N 4.502 120.208 115.700 0.011 0.000 2.473 410 S HA 0.646 5.117 4.470 0.003 0.000 0.307 410 S C -0.856 173.744 174.600 -0.001 0.000 1.094 410 S CA -0.771 57.430 58.200 0.001 0.000 1.070 410 S CB 0.908 64.103 63.200 -0.009 0.000 1.019 410 S HN 0.601 nan 8.310 nan 0.000 0.480 411 K N 2.704 123.111 120.400 0.010 0.000 2.397 411 K HA 0.615 4.936 4.320 0.003 0.000 0.253 411 K C -1.086 175.547 176.600 0.054 0.000 0.932 411 K CA -0.580 55.732 56.287 0.041 0.000 0.795 411 K CB 1.943 34.485 32.500 0.069 0.000 1.159 411 K HN 0.639 nan 8.250 nan 0.000 0.424 412 S N 1.578 117.312 115.700 0.056 0.000 2.599 412 S HA 0.766 5.238 4.470 0.003 0.000 0.287 412 S C -1.522 173.217 174.600 0.231 0.000 1.105 412 S CA -0.854 57.371 58.200 0.041 0.000 0.899 412 S CB 1.483 64.575 63.200 -0.180 0.000 1.100 412 S HN 0.570 nan 8.310 nan 0.000 0.482 413 Y N -1.930 118.531 120.300 0.268 0.000 2.521 413 Y HA 0.550 5.102 4.550 0.003 0.000 0.326 413 Y C -3.727 172.377 175.900 0.340 0.000 1.176 413 Y CA -2.400 55.891 58.100 0.318 0.000 1.079 413 Y CB -0.032 38.547 38.460 0.198 0.000 1.341 413 Y HN 0.368 nan 8.280 nan 0.000 0.456 414 P HA 0.049 nan 4.420 nan 0.000 0.264 414 P C 1.095 178.338 177.300 -0.095 0.000 1.183 414 P CA 0.027 63.035 63.100 -0.153 0.000 0.763 414 P CB 0.678 32.314 31.700 -0.107 0.000 0.807 415 I N 1.307 121.611 120.570 -0.444 0.000 2.530 415 I HA -0.197 3.975 4.170 0.003 0.000 0.257 415 I C 1.806 177.881 176.117 -0.071 0.000 1.179 415 I CA 1.522 62.497 61.300 -0.542 0.000 1.440 415 I CB -1.552 36.041 38.000 -0.680 0.000 1.087 415 I HN 0.320 nan 8.210 nan 0.000 0.440 416 S N 1.300 116.960 115.700 -0.066 0.000 2.392 416 S HA -0.223 4.249 4.470 0.003 0.000 0.232 416 S C 1.530 176.182 174.600 0.087 0.000 1.041 416 S CA 1.787 59.987 58.200 0.001 0.000 1.026 416 S CB -0.438 62.748 63.200 -0.024 0.000 0.845 416 S HN 0.709 nan 8.310 nan 0.000 0.465 417 E N 1.118 121.422 120.200 0.173 0.000 2.437 417 E HA 0.407 4.759 4.350 0.003 0.000 0.189 417 E C 0.858 177.600 176.600 0.235 0.000 1.054 417 E CA 0.136 56.636 56.400 0.168 0.000 0.874 417 E CB -0.447 29.322 29.700 0.114 0.000 1.011 417 E HN 0.354 nan 8.360 nan 0.000 0.474 418 G N 2.309 111.329 108.800 0.368 0.000 2.825 418 G HA2 -0.230 3.732 3.960 0.003 0.000 0.684 418 G HA3 -0.230 3.732 3.960 0.003 0.000 0.684 418 G C -2.063 173.101 174.900 0.440 0.000 1.528 418 G CA -0.443 44.895 45.100 0.396 0.000 0.963 418 G HN 0.067 nan 8.290 nan 0.000 0.577 419 P HA -0.042 nan 4.420 nan 0.000 0.224 419 P C 1.518 178.812 177.300 -0.011 0.000 1.142 419 P CA 1.385 64.353 63.100 -0.220 0.000 0.778 419 P CB 0.151 31.626 31.700 -0.376 0.000 0.764 420 E N 0.525 120.729 120.200 0.005 0.000 2.149 420 E HA -0.291 4.061 4.350 0.003 0.000 0.215 420 E C 2.106 178.653 176.600 -0.088 0.000 1.055 420 E CA 1.933 58.307 56.400 -0.044 0.000 0.870 420 E CB -0.546 29.124 29.700 -0.049 0.000 0.764 420 E HN 0.115 nan 8.360 nan 0.000 0.463 421 R N -0.782 119.588 120.500 -0.218 0.000 2.093 421 R HA 0.038 4.380 4.340 0.003 0.000 0.224 421 R C 2.239 178.537 176.300 -0.003 0.000 1.101 421 R CA 1.091 57.036 56.100 -0.258 0.000 0.979 421 R CB -0.315 29.574 30.300 -0.686 0.000 0.877 421 R HN 0.239 nan 8.270 nan 0.000 0.441 422 A N 1.672 124.646 122.820 0.257 0.000 1.851 422 A HA -0.228 4.093 4.320 0.003 0.000 0.216 422 A C 1.748 179.369 177.584 0.060 0.000 1.195 422 A CA 1.989 54.181 52.037 0.258 0.000 0.622 422 A CB -0.865 18.209 19.000 0.124 0.000 0.831 422 A HN 0.488 nan 8.150 nan 0.000 0.444 423 N N -0.269 118.427 118.700 -0.006 0.000 2.205 423 N HA -0.158 4.584 4.740 0.003 0.000 0.186 423 N C 1.665 177.177 175.510 0.003 0.000 1.015 423 N CA 1.481 54.519 53.050 -0.020 0.000 0.862 423 N CB -0.277 38.184 38.487 -0.043 0.000 0.986 423 N HN 0.783 nan 8.380 nan 0.000 0.429 424 E N 0.534 120.736 120.200 0.003 0.000 2.072 424 E HA -0.116 4.236 4.350 0.003 0.000 0.191 424 E C 1.865 178.483 176.600 0.031 0.000 0.985 424 E CA 0.559 56.963 56.400 0.007 0.000 0.801 424 E CB -0.090 29.603 29.700 -0.012 0.000 0.750 424 E HN 0.334 nan 8.360 nan 0.000 0.452 425 L N 0.324 121.573 121.223 0.044 0.000 2.027 425 L HA -0.166 4.176 4.340 0.003 0.000 0.206 425 L C 2.442 179.363 176.870 0.085 0.000 1.074 425 L CA 0.935 55.814 54.840 0.065 0.000 0.745 425 L CB -0.165 41.935 42.059 0.069 0.000 0.898 425 L HN 0.112 nan 8.230 nan 0.000 0.433 426 V N -0.050 119.900 119.914 0.060 0.000 2.282 426 V HA -0.324 3.798 4.120 0.003 0.000 0.249 426 V C 2.622 178.785 176.094 0.115 0.000 1.057 426 V CA 2.156 64.499 62.300 0.072 0.000 1.032 426 V CB -0.681 31.159 31.823 0.029 0.000 0.645 426 V HN 0.537 nan 8.190 nan 0.000 0.447 427 E N 0.150 120.392 120.200 0.071 0.000 2.051 427 E HA -0.217 4.135 4.350 0.003 0.000 0.192 427 E C 2.510 179.151 176.600 0.068 0.000 0.991 427 E CA 1.697 58.131 56.400 0.056 0.000 0.799 427 E CB -0.359 29.358 29.700 0.028 0.000 0.748 427 E HN 0.521 nan 8.360 nan 0.000 0.449 428 S N -0.718 115.028 115.700 0.076 0.000 2.440 428 S HA -0.191 4.281 4.470 0.003 0.000 0.238 428 S C 1.873 176.538 174.600 0.108 0.000 1.010 428 S CA 1.140 59.384 58.200 0.074 0.000 0.972 428 S CB -0.379 62.865 63.200 0.073 0.000 0.774 428 S HN 0.453 nan 8.310 nan 0.000 0.501 429 Y N 1.927 122.236 120.300 0.015 0.000 2.314 429 Y HA 0.171 4.723 4.550 0.003 0.000 0.294 429 Y C 2.234 178.136 175.900 0.003 0.000 1.119 429 Y CA 1.000 59.113 58.100 0.022 0.000 1.179 429 Y CB -0.195 38.283 38.460 0.030 0.000 1.025 429 Y HN 0.118 nan 8.280 nan 0.000 0.541 430 R N 1.289 121.828 120.500 0.064 0.000 2.105 430 R HA -0.144 4.198 4.340 0.003 0.000 0.239 430 R C 1.549 177.792 176.300 -0.095 0.000 1.135 430 R CA 1.894 57.979 56.100 -0.026 0.000 0.967 430 R CB -0.828 29.488 30.300 0.028 0.000 0.861 430 R HN 0.543 nan 8.270 nan 0.000 0.442 431 K N -0.356 120.004 120.400 -0.067 0.000 2.437 431 K HA 0.385 4.707 4.320 0.003 0.000 0.205 431 K C 1.266 177.813 176.600 -0.087 0.000 1.026 431 K CA 0.505 56.750 56.287 -0.069 0.000 1.153 431 K CB 0.664 33.143 32.500 -0.034 0.000 0.863 431 K HN -0.052 nan 8.250 nan 0.000 0.502 432 A N 0.853 123.589 122.820 -0.139 0.000 2.072 432 A HA 0.052 4.374 4.320 0.003 0.000 0.216 432 A C 0.940 178.437 177.584 -0.145 0.000 1.156 432 A CA 0.583 52.543 52.037 -0.127 0.000 0.701 432 A CB 0.153 19.064 19.000 -0.148 0.000 0.816 432 A HN 0.349 nan 8.150 nan 0.000 0.458 433 S N -1.221 114.356 115.700 -0.204 0.000 2.579 433 S HA 0.369 4.841 4.470 0.003 0.000 0.272 433 S C 0.248 174.737 174.600 -0.185 0.000 1.141 433 S CA -0.169 57.913 58.200 -0.197 0.000 0.843 433 S CB 0.932 63.962 63.200 -0.283 0.000 1.122 433 S HN 0.422 nan 8.310 nan 0.000 0.468 434 N N 2.162 120.763 118.700 -0.164 0.000 2.356 434 N HA 0.115 4.857 4.740 0.003 0.000 0.178 434 N C -0.082 175.315 175.510 -0.188 0.000 1.075 434 N CA 0.027 52.992 53.050 -0.143 0.000 0.889 434 N CB 0.056 38.481 38.487 -0.103 0.000 0.999 434 N HN 0.428 nan 8.380 nan 0.000 0.464 435 K N -0.061 120.171 120.400 -0.280 0.000 2.123 435 K HA 0.575 4.897 4.320 0.003 0.000 0.248 435 K C -0.099 176.250 176.600 -0.417 0.000 0.969 435 K CA -0.559 55.472 56.287 -0.428 0.000 0.882 435 K CB 1.689 33.770 32.500 -0.697 0.000 1.080 435 K HN 0.001 nan 8.250 nan 0.000 0.441 436 A N 1.660 124.257 122.820 -0.372 0.000 2.415 436 A HA 0.158 4.480 4.320 0.003 0.000 0.248 436 A C -0.683 176.863 177.584 -0.064 0.000 1.299 436 A CA 0.245 52.186 52.037 -0.159 0.000 0.899 436 A CB -0.478 18.529 19.000 0.011 0.000 0.997 436 A HN 0.647 nan 8.150 nan 0.000 0.506 437 Y N -5.346 114.866 120.300 -0.148 0.000 2.689 437 Y HA 0.740 5.292 4.550 0.003 0.000 0.333 437 Y C -1.242 174.525 175.900 -0.220 0.000 1.208 437 Y CA -2.897 55.129 58.100 -0.124 0.000 1.055 437 Y CB 0.324 38.843 38.460 0.098 0.000 1.304 437 Y HN -0.112 nan 8.280 nan 0.000 0.455 438 F N 1.158 121.352 119.950 0.407 0.000 2.404 438 F HA 0.522 5.051 4.527 0.003 0.000 0.339 438 F C -0.099 176.019 175.800 0.530 0.000 1.105 438 F CA -0.720 57.463 58.000 0.305 0.000 1.087 438 F CB 1.702 40.765 39.000 0.104 0.000 1.143 438 F HN 0.439 nan 8.300 nan 0.000 0.491 439 E N 4.666 125.245 120.200 0.631 0.000 2.145 439 E HA 0.270 4.622 4.350 0.003 0.000 0.262 439 E C -1.053 175.860 176.600 0.521 0.000 0.883 439 E CA -0.521 56.176 56.400 0.494 0.000 0.748 439 E CB 1.610 31.523 29.700 0.356 0.000 1.140 439 E HN 0.577 nan 8.360 nan 0.000 0.417 440 W N 1.197 122.546 121.300 0.081 0.000 3.019 440 W HA 0.576 5.237 4.660 0.003 0.000 0.412 440 W C -1.038 175.490 176.519 0.015 0.000 1.087 440 W CA -0.940 56.432 57.345 0.043 0.000 1.170 440 W CB 0.196 29.665 29.460 0.014 0.000 1.483 440 W HN 0.325 nan 8.180 nan 0.000 0.606 441 T N -0.376 114.226 114.554 0.080 0.000 2.900 441 T HA 0.755 5.107 4.350 0.003 0.000 0.303 441 T C -1.362 173.262 174.700 -0.127 0.000 1.142 441 T CA -0.639 61.363 62.100 -0.163 0.000 1.007 441 T CB 2.603 71.426 68.868 -0.075 0.000 1.156 441 T HN 0.810 nan 8.240 nan 0.000 0.490 442 I N 0.502 120.922 120.570 -0.251 0.000 2.692 442 I HA 0.440 4.612 4.170 0.003 0.000 0.293 442 I C -0.544 175.483 176.117 -0.149 0.000 1.200 442 I CA -0.764 60.450 61.300 -0.143 0.000 1.036 442 I CB 2.165 40.053 38.000 -0.186 0.000 1.258 442 I HN 0.827 nan 8.210 nan 0.000 0.421 443 E N 4.404 124.540 120.200 -0.107 0.000 2.404 443 E HA 0.174 4.526 4.350 0.003 0.000 0.261 443 E C 0.923 177.432 176.600 -0.152 0.000 1.074 443 E CA 0.523 56.853 56.400 -0.117 0.000 0.917 443 E CB 1.249 30.903 29.700 -0.077 0.000 0.965 443 E HN 0.741 nan 8.360 nan 0.000 0.433 444 A N 4.094 126.798 122.820 -0.194 0.000 1.892 444 A HA -0.290 4.032 4.320 0.003 0.000 0.218 444 A C 1.973 179.232 177.584 -0.541 0.000 1.188 444 A CA 2.190 53.994 52.037 -0.388 0.000 0.631 444 A CB -0.584 18.159 19.000 -0.428 0.000 0.822 444 A HN 0.787 nan 8.150 nan 0.000 0.447 445 R N -0.996 119.313 120.500 -0.318 0.000 2.189 445 R HA -0.081 4.261 4.340 0.003 0.000 0.223 445 R C 0.471 176.719 176.300 -0.087 0.000 1.092 445 R CA 1.534 57.549 56.100 -0.141 0.000 0.989 445 R CB -0.574 29.782 30.300 0.093 0.000 0.876 445 R HN 0.289 nan 8.270 nan 0.000 0.457 446 D N 0.851 121.200 120.400 -0.086 0.000 2.355 446 D HA -0.036 4.606 4.640 0.003 0.000 0.218 446 D C 1.598 177.876 176.300 -0.035 0.000 1.004 446 D CA 0.267 54.242 54.000 -0.042 0.000 0.880 446 D CB 0.137 40.923 40.800 -0.022 0.000 0.911 446 D HN 0.143 nan 8.370 nan 0.000 0.528 447 L N 1.183 122.360 121.223 -0.078 0.000 2.083 447 L HA -0.153 4.189 4.340 0.003 0.000 0.209 447 L C 2.146 178.997 176.870 -0.032 0.000 1.083 447 L CA 1.345 56.155 54.840 -0.050 0.000 0.752 447 L CB -0.601 41.411 42.059 -0.078 0.000 0.899 447 L HN -0.024 nan 8.230 nan 0.000 0.433 448 S N -1.650 114.028 115.700 -0.038 0.000 2.507 448 S HA -0.132 4.340 4.470 0.003 0.000 0.235 448 S C 1.920 176.512 174.600 -0.014 0.000 0.988 448 S CA 0.837 59.025 58.200 -0.020 0.000 0.944 448 S CB -0.771 62.427 63.200 -0.003 0.000 0.762 448 S HN 0.488 nan 8.310 nan 0.000 0.526 449 L N 0.493 121.710 121.223 -0.010 0.000 2.291 449 L HA 0.168 4.510 4.340 0.003 0.000 0.214 449 L C 0.858 177.719 176.870 -0.015 0.000 1.120 449 L CA 0.345 55.179 54.840 -0.010 0.000 0.799 449 L CB -0.437 41.619 42.059 -0.005 0.000 0.925 449 L HN 0.308 nan 8.230 nan 0.000 0.446 450 L N -0.318 120.903 121.223 -0.004 0.000 2.467 450 L HA 0.172 4.514 4.340 0.003 0.000 0.270 450 L C 1.047 177.894 176.870 -0.037 0.000 1.205 450 L CA -0.316 54.516 54.840 -0.013 0.000 0.828 450 L CB 0.106 42.179 42.059 0.024 0.000 1.101 450 L HN -0.015 nan 8.230 nan 0.000 0.479 451 G N -0.017 108.747 108.800 -0.061 0.000 2.606 451 G HA2 0.147 4.109 3.960 0.003 0.000 0.252 451 G HA3 0.147 4.109 3.960 0.003 0.000 0.252 451 G C 0.872 175.742 174.900 -0.050 0.000 1.206 451 G CA 0.031 45.090 45.100 -0.069 0.000 0.861 451 G HN 0.713 nan 8.290 nan 0.000 0.561 452 S N -0.192 115.470 115.700 -0.062 0.000 2.359 452 S HA -0.204 4.268 4.470 0.003 0.000 0.223 452 S C 1.902 176.562 174.600 0.099 0.000 1.039 452 S CA 2.175 60.365 58.200 -0.016 0.000 1.042 452 S CB -0.585 62.587 63.200 -0.048 0.000 0.915 452 S HN 0.688 nan 8.310 nan 0.000 0.439 453 H N -0.582 118.518 119.070 0.049 0.000 2.321 453 H HA -0.045 4.513 4.556 0.003 0.000 0.300 453 H C 2.240 177.634 175.328 0.110 0.000 1.087 453 H CA 1.445 57.578 56.048 0.142 0.000 1.319 453 H CB -0.103 29.823 29.762 0.274 0.000 1.379 453 H HN 0.270 nan 8.280 nan 0.000 0.501 454 V N 0.858 120.784 119.914 0.020 0.000 2.358 454 V HA -0.239 3.883 4.120 0.003 0.000 0.246 454 V C 2.462 178.554 176.094 -0.002 0.000 1.047 454 V CA 1.866 64.028 62.300 -0.230 0.000 1.035 454 V CB -0.404 31.189 31.823 -0.383 0.000 0.658 454 V HN 0.264 nan 8.190 nan 0.000 0.452 455 R N 0.961 121.469 120.500 0.014 0.000 2.091 455 R HA -0.162 4.180 4.340 0.003 0.000 0.238 455 R C 2.204 178.510 176.300 0.010 0.000 1.136 455 R CA 1.833 57.939 56.100 0.011 0.000 0.959 455 R CB -0.548 29.736 30.300 -0.026 0.000 0.856 455 R HN 0.409 nan 8.270 nan 0.000 0.437 456 K N -0.852 119.567 120.400 0.032 0.000 2.148 456 K HA 0.027 4.349 4.320 0.003 0.000 0.204 456 K C 1.473 178.103 176.600 0.050 0.000 1.050 456 K CA 1.215 57.499 56.287 -0.005 0.000 0.942 456 K CB 0.003 32.500 32.500 -0.004 0.000 0.724 456 K HN 0.297 nan 8.250 nan 0.000 0.446 457 A N 0.676 123.616 122.820 0.200 0.000 2.251 457 A HA 0.061 4.383 4.320 0.003 0.000 0.209 457 A C 0.410 178.324 177.584 0.551 0.000 1.187 457 A CA 0.210 52.474 52.037 0.377 0.000 0.823 457 A CB 0.159 19.449 19.000 0.483 0.000 0.846 457 A HN 0.062 nan 8.150 nan 0.000 0.486 458 T N 0.863 115.655 114.554 0.398 0.000 2.845 458 T HA 0.541 4.893 4.350 0.003 0.000 0.288 458 T C -0.635 174.317 174.700 0.420 0.000 0.980 458 T CA 0.075 62.364 62.100 0.315 0.000 1.071 458 T CB 0.398 69.385 68.868 0.199 0.000 0.941 458 T HN 0.415 nan 8.240 nan 0.000 0.487 459 Y N -0.023 120.384 120.300 0.178 0.000 2.609 459 Y HA 0.706 5.258 4.550 0.003 0.000 0.342 459 Y C -0.252 175.517 175.900 -0.218 0.000 1.058 459 Y CA -1.480 56.645 58.100 0.040 0.000 1.055 459 Y CB 1.027 39.287 38.460 -0.334 0.000 1.292 459 Y HN 0.423 nan 8.280 nan 0.000 0.476 460 Q N 0.557 120.051 119.800 -0.509 0.000 2.166 460 Q HA 0.713 5.055 4.340 0.003 0.000 0.226 460 Q C -0.745 174.970 176.000 -0.475 0.000 0.989 460 Q CA -0.768 54.587 55.803 -0.747 0.000 0.966 460 Q CB 2.042 30.087 28.738 -1.153 0.000 1.173 460 Q HN 0.919 nan 8.270 nan 0.000 0.509 461 T N -1.979 112.516 114.554 -0.098 0.000 2.864 461 T HA 0.615 4.966 4.350 0.003 0.000 0.299 461 T C -1.404 173.501 174.700 0.342 0.000 1.166 461 T CA -0.806 61.390 62.100 0.161 0.000 1.007 461 T CB 0.923 69.779 68.868 -0.019 0.000 1.219 461 T HN 0.566 nan 8.240 nan 0.000 0.506 462 Y N -0.090 120.329 120.300 0.199 0.000 2.462 462 Y HA 0.893 5.445 4.550 0.003 0.000 0.346 462 Y C -0.515 175.405 175.900 0.034 0.000 0.976 462 Y CA -1.641 56.502 58.100 0.072 0.000 1.044 462 Y CB 1.187 39.648 38.460 0.002 0.000 1.230 462 Y HN 1.012 nan 8.280 nan 0.000 0.455 463 A N 4.308 127.189 122.820 0.101 0.000 2.320 463 A HA 0.811 5.133 4.320 0.003 0.000 0.334 463 A C -2.742 174.905 177.584 0.105 0.000 1.147 463 A CA -2.209 49.842 52.037 0.024 0.000 0.820 463 A CB 0.656 19.662 19.000 0.010 0.000 1.218 463 A HN 0.642 nan 8.150 nan 0.000 0.482 464 P HA 0.251 nan 4.420 nan 0.000 0.274 464 P C -0.703 176.645 177.300 0.080 0.000 1.237 464 P CA -0.019 63.141 63.100 0.099 0.000 0.793 464 P CB 0.637 32.383 31.700 0.076 0.000 0.977 465 I N 2.894 123.513 120.570 0.082 0.000 2.308 465 I HA 0.063 4.235 4.170 0.003 0.000 0.293 465 I C 1.674 177.842 176.117 0.084 0.000 1.078 465 I CA -0.154 61.196 61.300 0.084 0.000 1.292 465 I CB 0.120 38.170 38.000 0.084 0.000 1.423 465 I HN 0.222 nan 8.210 nan 0.000 0.493 466 L N 6.227 127.502 121.223 0.086 0.000 2.375 466 L HA -0.005 4.337 4.340 0.003 0.000 0.215 466 L C 0.911 177.838 176.870 0.095 0.000 1.108 466 L CA 0.127 55.007 54.840 0.068 0.000 0.830 466 L CB -0.322 41.766 42.059 0.047 0.000 0.959 466 L HN 0.495 nan 8.230 nan 0.000 0.457 467 Y N 2.611 122.914 120.300 0.006 0.000 2.702 467 Y HA -0.016 4.536 4.550 0.004 0.000 0.336 467 Y C 0.081 175.991 175.900 0.018 0.000 1.235 467 Y CA -0.179 57.925 58.100 0.008 0.000 1.492 467 Y CB 0.295 38.760 38.460 0.009 0.000 1.308 467 Y HN 0.062 nan 8.280 nan 0.000 0.589 468 E N 5.170 124.950 120.200 -0.699 0.000 2.255 468 E HA 0.161 4.513 4.350 0.003 0.000 0.256 468 E C -0.928 175.269 176.600 -0.673 0.000 0.887 468 E CA -1.032 55.060 56.400 -0.514 0.000 0.782 468 E CB 0.780 30.336 29.700 -0.238 0.000 1.214 468 E HN 0.741 nan 8.360 nan 0.000 0.417 469 N N 1.308 119.759 118.700 -0.416 0.000 2.366 469 N HA 0.148 4.890 4.740 0.003 0.000 0.277 469 N C -0.158 175.339 175.510 -0.023 0.000 1.275 469 N CA -0.298 52.642 53.050 -0.183 0.000 0.964 469 N CB 0.681 39.200 38.487 0.053 0.000 1.167 469 N HN 0.216 nan 8.380 nan 0.000 0.568 470 D N -3.091 117.358 120.400 0.082 0.000 2.760 470 D HA 0.044 4.686 4.640 0.003 0.000 0.314 470 D C 0.359 176.832 176.300 0.288 0.000 1.464 470 D CA -0.070 54.030 54.000 0.167 0.000 0.797 470 D CB -0.247 40.602 40.800 0.083 0.000 1.149 470 D HN 0.578 nan 8.370 nan 0.000 0.455 471 H N -0.040 119.103 119.070 0.122 0.000 2.390 471 H HA -0.144 4.414 4.556 0.004 0.000 0.298 471 H C 1.633 176.985 175.328 0.040 0.000 1.106 471 H CA 1.518 57.544 56.048 -0.036 0.000 1.297 471 H CB -0.136 29.379 29.762 -0.412 0.000 1.375 471 H HN 0.171 nan 8.280 nan 0.000 0.509 472 F N -0.561 119.435 119.950 0.076 0.000 2.075 472 F HA -0.181 4.348 4.527 0.003 0.000 0.297 472 F C 2.386 178.245 175.800 0.098 0.000 1.113 472 F CA 1.701 59.742 58.000 0.069 0.000 1.218 472 F CB -0.760 38.354 39.000 0.191 0.000 0.984 472 F HN 0.249 nan 8.300 nan 0.000 0.472 473 F N 1.110 121.189 119.950 0.215 0.000 2.134 473 F HA -0.228 4.301 4.527 0.003 0.000 0.299 473 F C 2.164 177.997 175.800 0.055 0.000 1.097 473 F CA 1.946 60.019 58.000 0.120 0.000 1.264 473 F CB -0.717 38.340 39.000 0.094 0.000 1.001 473 F HN -0.097 nan 8.300 nan 0.000 0.479 474 D N -0.435 120.110 120.400 0.241 0.000 2.092 474 D HA -0.273 4.369 4.640 0.003 0.000 0.193 474 D C 2.010 178.266 176.300 -0.073 0.000 0.994 474 D CA 1.932 56.002 54.000 0.116 0.000 0.828 474 D CB -1.018 39.914 40.800 0.220 0.000 0.963 474 D HN 0.468 nan 8.370 nan 0.000 0.450 475 Y N 0.990 121.138 120.300 -0.252 0.000 2.081 475 Y HA -0.268 4.284 4.550 0.003 0.000 0.280 475 Y C 2.465 178.239 175.900 -0.210 0.000 1.163 475 Y CA 1.761 59.679 58.100 -0.303 0.000 1.135 475 Y CB -0.350 37.793 38.460 -0.528 0.000 0.970 475 Y HN -0.103 nan 8.280 nan 0.000 0.498 476 M N -0.297 119.209 119.600 -0.157 0.000 2.073 476 M HA -0.327 4.155 4.480 0.003 0.000 0.258 476 M C 2.227 178.396 176.300 -0.218 0.000 1.070 476 M CA 1.929 57.157 55.300 -0.120 0.000 1.103 476 M CB -0.525 31.997 32.600 -0.131 0.000 1.321 476 M HN 0.328 nan 8.290 nan 0.000 0.405 477 Q N 0.365 119.939 119.800 -0.376 0.000 2.112 477 Q HA -0.229 4.113 4.340 0.003 0.000 0.206 477 Q C 1.804 177.673 176.000 -0.218 0.000 0.987 477 Q CA 1.578 57.187 55.803 -0.323 0.000 0.858 477 Q CB -0.761 27.734 28.738 -0.405 0.000 0.905 477 Q HN 0.554 nan 8.270 nan 0.000 0.420 478 K N 1.309 121.561 120.400 -0.246 0.000 2.574 478 K HA -0.048 4.274 4.320 0.003 0.000 0.193 478 K C 0.581 177.015 176.600 -0.277 0.000 1.035 478 K CA 0.533 56.683 56.287 -0.227 0.000 0.982 478 K CB 0.276 32.638 32.500 -0.230 0.000 0.795 478 K HN 0.251 nan 8.250 nan 0.000 0.491 479 S N -0.684 114.833 115.700 -0.306 0.000 2.855 479 S HA 0.409 4.880 4.470 0.003 0.000 0.308 479 S C -0.813 173.645 174.600 -0.237 0.000 1.077 479 S CA -0.997 57.011 58.200 -0.320 0.000 0.896 479 S CB 1.034 63.954 63.200 -0.467 0.000 1.339 479 S HN -0.062 nan 8.310 nan 0.000 0.602 480 K N 0.715 120.894 120.400 -0.367 0.000 2.414 480 K HA 0.505 4.827 4.320 0.003 0.000 0.251 480 K C -1.561 174.707 176.600 -0.553 0.000 1.037 480 K CA -0.082 56.001 56.287 -0.341 0.000 0.980 480 K CB 0.390 32.702 32.500 -0.313 0.000 1.280 480 K HN 0.667 nan 8.250 nan 0.000 0.451 481 F N -0.633 119.316 119.950 -0.003 0.000 3.106 481 F HA 0.011 4.540 4.527 0.003 0.000 0.390 481 F C -0.254 175.607 175.800 0.101 0.000 1.093 481 F CA -0.463 57.557 58.000 0.034 0.000 0.996 481 F CB -0.106 38.896 39.000 0.003 0.000 1.408 481 F HN 0.683 nan 8.300 nan 0.000 0.528 482 H N 1.902 121.034 119.070 0.104 0.000 3.643 482 H HA -0.129 4.429 4.556 0.003 0.000 0.298 482 H C -0.137 175.222 175.328 0.052 0.000 0.802 482 H CA -0.323 55.757 56.048 0.053 0.000 0.890 482 H CB -0.561 29.230 29.762 0.050 0.000 1.436 482 H HN 0.354 nan 8.280 nan 0.000 0.324 483 L N 2.762 123.846 121.223 -0.232 0.000 2.640 483 L HA 0.324 4.666 4.340 0.003 0.000 0.300 483 L C -0.152 176.566 176.870 -0.253 0.000 1.259 483 L CA 1.019 55.728 54.840 -0.219 0.000 0.879 483 L CB 0.337 42.286 42.059 -0.182 0.000 1.125 483 L HN 0.698 nan 8.230 nan 0.000 0.507 484 T N 2.908 117.398 114.554 -0.107 0.000 2.942 484 T HA 0.261 4.613 4.350 0.003 0.000 0.327 484 T C 0.507 175.205 174.700 -0.003 0.000 1.360 484 T CA -0.426 61.635 62.100 -0.066 0.000 1.055 484 T CB 1.840 70.682 68.868 -0.045 0.000 1.261 484 T HN 0.641 nan 8.240 nan 0.000 0.485 485 I N 1.947 122.519 120.570 0.004 0.000 2.286 485 I HA -0.077 4.095 4.170 0.003 0.000 0.248 485 I C 2.052 178.183 176.117 0.023 0.000 1.115 485 I CA 1.672 62.989 61.300 0.028 0.000 1.392 485 I CB -0.078 37.931 38.000 0.014 0.000 1.065 485 I HN 0.789 nan 8.210 nan 0.000 0.418 486 E N -0.542 119.649 120.200 -0.016 0.000 2.479 486 E HA 0.090 4.442 4.350 0.003 0.000 0.193 486 E C 1.975 178.534 176.600 -0.067 0.000 1.049 486 E CA 0.671 57.041 56.400 -0.049 0.000 0.870 486 E CB -0.680 28.960 29.700 -0.101 0.000 0.944 486 E HN 0.444 nan 8.360 nan 0.000 0.492 487 G N 2.928 111.709 108.800 -0.033 0.000 2.574 487 G HA2 -0.279 3.683 3.960 0.003 0.000 0.220 487 G HA3 -0.279 3.683 3.960 0.003 0.000 0.220 487 G C -0.620 174.285 174.900 0.008 0.000 1.173 487 G CA 1.115 46.193 45.100 -0.037 0.000 0.772 487 G HN 0.370 nan 8.290 nan 0.000 0.585 488 P HA -0.007 nan 4.420 nan 0.000 0.217 488 P C 1.653 178.998 177.300 0.076 0.000 1.150 488 P CA 1.384 64.651 63.100 0.278 0.000 0.832 488 P CB 0.052 31.944 31.700 0.319 0.000 0.787 489 K N -0.698 119.697 120.400 -0.007 0.000 2.025 489 K HA -0.050 4.272 4.320 0.003 0.000 0.207 489 K C 2.001 178.594 176.600 -0.012 0.000 1.049 489 K CA 0.940 57.203 56.287 -0.040 0.000 0.933 489 K CB -1.475 31.006 32.500 -0.033 0.000 0.714 489 K HN -0.074 nan 8.250 nan 0.000 0.438 490 V N 1.116 120.937 119.914 -0.155 0.000 2.287 490 V HA -0.236 3.886 4.120 0.003 0.000 0.248 490 V C 2.152 178.290 176.094 0.073 0.000 1.053 490 V CA 1.747 63.880 62.300 -0.278 0.000 1.027 490 V CB -0.433 31.090 31.823 -0.501 0.000 0.646 490 V HN 0.238 nan 8.190 nan 0.000 0.447 491 L N 0.707 121.960 121.223 0.050 0.000 2.056 491 L HA -0.035 4.307 4.340 0.003 0.000 0.207 491 L C 2.424 179.429 176.870 0.225 0.000 1.078 491 L CA 2.327 57.223 54.840 0.094 0.000 0.749 491 L CB -0.933 41.128 42.059 0.003 0.000 0.901 491 L HN 0.213 nan 8.230 nan 0.000 0.433 492 A N -1.323 121.613 122.820 0.194 0.000 1.933 492 A HA -0.292 4.030 4.320 0.003 0.000 0.218 492 A C 2.291 179.970 177.584 0.159 0.000 1.175 492 A CA 1.874 53.920 52.037 0.014 0.000 0.628 492 A CB -1.182 17.573 19.000 -0.408 0.000 0.814 492 A HN 0.657 nan 8.150 nan 0.000 0.444 493 Y N 0.488 120.832 120.300 0.073 0.000 2.163 493 Y HA -0.131 4.420 4.550 0.003 0.000 0.288 493 Y C 1.951 177.842 175.900 -0.015 0.000 1.136 493 Y CA 1.841 59.979 58.100 0.064 0.000 1.147 493 Y CB -0.302 38.316 38.460 0.263 0.000 0.987 493 Y HN 0.208 nan 8.280 nan 0.000 0.509 494 L N -0.465 120.792 121.223 0.057 0.000 2.083 494 L HA -0.235 4.107 4.340 0.003 0.000 0.209 494 L C 2.377 179.166 176.870 -0.135 0.000 1.083 494 L CA 1.121 55.915 54.840 -0.076 0.000 0.752 494 L CB -0.609 41.548 42.059 0.163 0.000 0.899 494 L HN 0.305 nan 8.230 nan 0.000 0.433 495 L N -0.580 120.598 121.223 -0.075 0.000 2.141 495 L HA -0.091 4.250 4.340 0.003 0.000 0.209 495 L C 2.688 179.534 176.870 -0.040 0.000 1.094 495 L CA 1.124 55.889 54.840 -0.125 0.000 0.763 495 L CB -1.062 40.730 42.059 -0.445 0.000 0.908 495 L HN 0.292 nan 8.230 nan 0.000 0.437 496 G N 0.349 109.001 108.800 -0.247 0.000 2.446 496 G HA2 -0.229 3.733 3.960 0.003 0.000 0.217 496 G HA3 -0.229 3.733 3.960 0.003 0.000 0.217 496 G C 1.620 176.198 174.900 -0.536 0.000 1.168 496 G CA 0.602 45.258 45.100 -0.741 0.000 0.771 496 G HN 0.229 nan 8.290 nan 0.000 0.551 497 L N -1.420 119.446 121.223 -0.595 0.000 2.083 497 L HA -0.017 4.325 4.340 0.003 0.000 0.209 497 L C 2.591 179.250 176.870 -0.351 0.000 1.083 497 L CA 1.100 55.573 54.840 -0.612 0.000 0.752 497 L CB -0.335 41.106 42.059 -1.030 0.000 0.899 497 L HN 0.463 nan 8.230 nan 0.000 0.433 498 W N 0.812 121.918 121.300 -0.323 0.000 2.379 498 W HA -0.202 4.460 4.660 0.003 0.000 0.307 498 W C 2.369 178.890 176.519 0.003 0.000 1.200 498 W CA 1.140 58.465 57.345 -0.033 0.000 1.297 498 W CB 0.029 29.522 29.460 0.055 0.000 1.140 498 W HN -0.084 nan 8.180 nan 0.000 0.507 499 I N 1.203 121.822 120.570 0.082 0.000 2.264 499 I HA -0.207 3.965 4.170 0.003 0.000 0.248 499 I C 2.493 178.506 176.117 -0.174 0.000 1.111 499 I CA 1.867 63.144 61.300 -0.039 0.000 1.382 499 I CB -2.012 36.145 38.000 0.262 0.000 1.060 499 I HN 0.235 nan 8.210 nan 0.000 0.418 500 G N 1.160 109.844 108.800 -0.192 0.000 2.418 500 G HA2 -0.251 3.711 3.960 0.003 0.000 0.217 500 G HA3 -0.251 3.711 3.960 0.003 0.000 0.217 500 G C 0.967 175.768 174.900 -0.165 0.000 1.158 500 G CA 1.528 46.515 45.100 -0.189 0.000 0.771 500 G HN 0.577 nan 8.290 nan 0.000 0.545 501 D N -2.339 117.952 120.400 -0.181 0.000 2.337 501 D HA 0.145 4.787 4.640 0.003 0.000 0.349 501 D C 1.228 177.448 176.300 -0.134 0.000 1.123 501 D CA 0.263 54.190 54.000 -0.123 0.000 0.887 501 D CB -0.811 39.960 40.800 -0.049 0.000 1.396 501 D HN 0.340 nan 8.370 nan 0.000 0.510 502 G N 0.955 109.624 108.800 -0.220 0.000 2.562 502 G HA2 0.355 4.317 3.960 0.003 0.000 0.233 502 G HA3 0.355 4.317 3.960 0.003 0.000 0.233 502 G C -0.053 174.663 174.900 -0.307 0.000 1.266 502 G CA -0.258 44.721 45.100 -0.203 0.000 0.852 502 G HN 0.134 nan 8.290 nan 0.000 0.581 503 L N 0.899 122.125 121.223 0.005 0.000 2.416 503 L HA 0.134 4.476 4.340 0.003 0.000 0.272 503 L C 1.783 178.777 176.870 0.207 0.000 1.161 503 L CA 0.444 55.328 54.840 0.073 0.000 0.845 503 L CB 1.291 43.427 42.059 0.127 0.000 1.119 503 L HN 0.488 nan 8.230 nan 0.000 0.464 504 S N 0.712 116.500 115.700 0.146 0.000 2.547 504 S HA -0.106 4.366 4.470 0.003 0.000 0.235 504 S C 0.797 175.734 174.600 0.562 0.000 0.980 504 S CA 1.089 59.483 58.200 0.323 0.000 0.941 504 S CB -0.442 62.843 63.200 0.143 0.000 0.763 504 S HN 0.875 nan 8.310 nan 0.000 0.532 505 D N 0.632 121.287 120.400 0.425 0.000 2.469 505 D HA 0.081 4.723 4.640 0.003 0.000 0.215 505 D C 0.413 176.661 176.300 -0.087 0.000 1.154 505 D CA -0.382 53.790 54.000 0.287 0.000 0.832 505 D CB 0.140 41.013 40.800 0.120 0.000 1.008 505 D HN 0.446 nan 8.370 nan 0.000 0.506 506 R N -1.705 118.886 120.500 0.152 0.000 2.690 506 R HA 0.653 4.995 4.340 0.003 0.000 0.269 506 R C -1.166 175.358 176.300 0.373 0.000 1.037 506 R CA -0.918 55.079 56.100 -0.171 0.000 0.877 506 R CB 0.593 30.817 30.300 -0.126 0.000 1.255 506 R HN -0.159 nan 8.270 nan 0.000 0.467 507 A N 1.456 124.435 122.820 0.267 0.000 3.004 507 A HA 0.243 4.565 4.320 0.003 0.000 0.252 507 A C -0.523 177.179 177.584 0.198 0.000 1.802 507 A CA 0.300 52.513 52.037 0.294 0.000 1.424 507 A CB -0.727 18.412 19.000 0.232 0.000 1.005 507 A HN 0.562 nan 8.150 nan 0.000 0.631 508 T N 0.721 115.468 114.554 0.321 0.000 2.893 508 T HA 0.655 5.007 4.350 0.003 0.000 0.293 508 T C -0.711 174.148 174.700 0.265 0.000 1.027 508 T CA -0.274 61.890 62.100 0.107 0.000 0.988 508 T CB 1.120 69.999 68.868 0.019 0.000 1.043 508 T HN 0.525 nan 8.240 nan 0.000 0.461 509 F N -0.564 119.485 119.950 0.166 0.000 2.650 509 F HA 0.913 5.442 4.527 0.003 0.000 0.320 509 F C -0.399 175.428 175.800 0.044 0.000 1.091 509 F CA -1.261 56.796 58.000 0.095 0.000 0.962 509 F CB 0.944 40.008 39.000 0.107 0.000 1.363 509 F HN 0.364 nan 8.300 nan 0.000 0.482 510 S N 0.395 116.302 115.700 0.345 0.000 2.578 510 S HA 0.857 5.329 4.470 0.003 0.000 0.301 510 S C -1.149 173.605 174.600 0.257 0.000 1.091 510 S CA -0.699 57.630 58.200 0.214 0.000 1.032 510 S CB 2.007 65.272 63.200 0.110 0.000 1.064 510 S HN 0.576 nan 8.310 nan 0.000 0.508 511 V N 1.754 121.777 119.914 0.182 0.000 2.686 511 V HA 0.289 4.411 4.120 0.003 0.000 0.306 511 V C -0.611 175.538 176.094 0.093 0.000 1.065 511 V CA -0.973 61.413 62.300 0.143 0.000 0.894 511 V CB 2.058 33.985 31.823 0.173 0.000 1.004 511 V HN 0.885 nan 8.190 nan 0.000 0.424 512 D N 3.004 123.442 120.400 0.065 0.000 2.383 512 D HA -0.023 4.619 4.640 0.003 0.000 0.275 512 D C 1.566 177.900 176.300 0.058 0.000 1.344 512 D CA 0.814 54.845 54.000 0.052 0.000 0.984 512 D CB 1.185 42.007 40.800 0.037 0.000 1.104 512 D HN 0.762 nan 8.370 nan 0.000 0.524 513 S N 4.222 119.965 115.700 0.070 0.000 2.423 513 S HA -0.270 4.202 4.470 0.003 0.000 0.238 513 S C 1.745 176.382 174.600 0.063 0.000 1.028 513 S CA 0.851 59.102 58.200 0.084 0.000 1.000 513 S CB -0.084 63.172 63.200 0.094 0.000 0.797 513 S HN 0.547 nan 8.310 nan 0.000 0.487 514 R N 1.210 121.737 120.500 0.046 0.000 2.115 514 R HA 0.100 4.442 4.340 0.003 0.000 0.230 514 R C 0.383 176.700 176.300 0.028 0.000 1.111 514 R CA 1.118 57.239 56.100 0.034 0.000 0.976 514 R CB -0.269 30.047 30.300 0.027 0.000 0.870 514 R HN 0.410 nan 8.270 nan 0.000 0.445 515 D N 0.416 120.832 120.400 0.028 0.000 2.393 515 D HA -0.015 4.627 4.640 0.003 0.000 0.232 515 D C 0.827 177.135 176.300 0.013 0.000 1.192 515 D CA 0.178 54.189 54.000 0.019 0.000 0.882 515 D CB 1.399 42.211 40.800 0.020 0.000 1.038 515 D HN 0.191 nan 8.370 nan 0.000 0.499 516 T N -0.693 113.864 114.554 0.005 0.000 2.978 516 T HA -0.129 4.222 4.350 0.003 0.000 0.262 516 T C 1.893 176.579 174.700 -0.023 0.000 1.063 516 T CA 0.945 63.043 62.100 -0.003 0.000 1.140 516 T CB -0.079 68.789 68.868 0.001 0.000 0.886 516 T HN 0.246 nan 8.240 nan 0.000 0.470 517 S N 1.586 117.266 115.700 -0.033 0.000 2.419 517 S HA -0.003 4.469 4.470 0.003 0.000 0.233 517 S C 1.905 176.466 174.600 -0.066 0.000 1.016 517 S CA 0.792 58.955 58.200 -0.061 0.000 0.974 517 S CB -0.701 62.453 63.200 -0.076 0.000 0.786 517 S HN 0.366 nan 8.310 nan 0.000 0.492 518 L N 0.708 121.910 121.223 -0.035 0.000 2.068 518 L HA 0.270 4.612 4.340 0.003 0.000 0.204 518 L C 2.432 179.293 176.870 -0.014 0.000 1.076 518 L CA 1.649 56.477 54.840 -0.019 0.000 0.753 518 L CB -0.821 41.245 42.059 0.011 0.000 0.910 518 L HN 0.197 nan 8.230 nan 0.000 0.439 519 M N -0.337 119.257 119.600 -0.010 0.000 2.213 519 M HA -0.178 4.304 4.480 0.003 0.000 0.263 519 M C 2.123 178.399 176.300 -0.040 0.000 1.062 519 M CA 1.447 56.735 55.300 -0.020 0.000 1.105 519 M CB -0.764 31.804 32.600 -0.053 0.000 1.385 519 M HN 0.401 nan 8.290 nan 0.000 0.417 520 E N -0.725 119.446 120.200 -0.049 0.000 2.077 520 E HA -0.244 4.107 4.350 0.003 0.000 0.193 520 E C 1.990 178.549 176.600 -0.069 0.000 0.989 520 E CA 1.178 57.547 56.400 -0.052 0.000 0.800 520 E CB -0.131 29.536 29.700 -0.056 0.000 0.746 520 E HN 0.277 nan 8.360 nan 0.000 0.452 521 R N 1.026 121.453 120.500 -0.122 0.000 2.081 521 R HA -0.121 4.221 4.340 0.003 0.000 0.235 521 R C 2.032 178.213 176.300 -0.198 0.000 1.131 521 R CA 1.340 57.280 56.100 -0.266 0.000 0.960 521 R CB -0.815 29.254 30.300 -0.385 0.000 0.856 521 R HN 0.015 nan 8.270 nan 0.000 0.436 522 V N 0.419 120.322 119.914 -0.020 0.000 2.295 522 V HA -0.243 3.879 4.120 0.003 0.000 0.246 522 V C 2.104 178.288 176.094 0.150 0.000 1.049 522 V CA 2.408 64.793 62.300 0.142 0.000 1.024 522 V CB -0.767 31.194 31.823 0.230 0.000 0.648 522 V HN 0.496 nan 8.190 nan 0.000 0.447 523 T N -0.587 114.010 114.554 0.071 0.000 2.708 523 T HA -0.255 4.097 4.350 0.003 0.000 0.266 523 T C 1.879 176.641 174.700 0.103 0.000 1.037 523 T CA 1.896 64.034 62.100 0.063 0.000 1.146 523 T CB -0.240 68.632 68.868 0.007 0.000 0.865 523 T HN 0.638 nan 8.240 nan 0.000 0.435 524 E N -0.354 119.903 120.200 0.096 0.000 2.058 524 E HA -0.193 4.159 4.350 0.003 0.000 0.194 524 E C 1.972 178.734 176.600 0.270 0.000 0.997 524 E CA 1.250 57.738 56.400 0.148 0.000 0.801 524 E CB -0.153 29.621 29.700 0.124 0.000 0.746 524 E HN 0.498 nan 8.360 nan 0.000 0.450 525 Y N 0.109 120.429 120.300 0.033 0.000 2.200 525 Y HA -0.056 4.496 4.550 0.003 0.000 0.290 525 Y C 2.303 178.261 175.900 0.097 0.000 1.137 525 Y CA 0.838 58.971 58.100 0.056 0.000 1.163 525 Y CB -0.981 37.523 38.460 0.073 0.000 0.988 525 Y HN 0.172 nan 8.280 nan 0.000 0.518 526 A N -0.068 122.920 122.820 0.280 0.000 1.902 526 A HA -0.250 4.072 4.320 0.003 0.000 0.217 526 A C 2.181 179.863 177.584 0.163 0.000 1.181 526 A CA 1.931 54.095 52.037 0.212 0.000 0.623 526 A CB -0.720 18.388 19.000 0.178 0.000 0.818 526 A HN 0.406 nan 8.150 nan 0.000 0.443 527 E N 0.326 120.612 120.200 0.143 0.000 2.160 527 E HA -0.177 4.175 4.350 0.003 0.000 0.195 527 E C 1.835 178.499 176.600 0.106 0.000 0.991 527 E CA 1.708 58.176 56.400 0.112 0.000 0.810 527 E CB -0.195 29.562 29.700 0.095 0.000 0.742 527 E HN 0.622 nan 8.360 nan 0.000 0.466 528 K N -0.361 120.098 120.400 0.099 0.000 2.288 528 K HA 0.002 4.323 4.320 0.003 0.000 0.201 528 K C 1.211 177.865 176.600 0.091 0.000 1.048 528 K CA 0.694 57.020 56.287 0.064 0.000 0.956 528 K CB 0.109 32.597 32.500 -0.019 0.000 0.746 528 K HN 0.258 nan 8.250 nan 0.000 0.461 529 L N 0.582 121.881 121.223 0.126 0.000 2.700 529 L HA 0.125 4.467 4.340 0.003 0.000 0.234 529 L C -0.645 176.367 176.870 0.237 0.000 1.156 529 L CA -0.112 54.848 54.840 0.199 0.000 0.946 529 L CB -0.343 41.841 42.059 0.208 0.000 1.216 529 L HN 0.235 nan 8.230 nan 0.000 0.493 530 N N -0.593 118.206 118.700 0.165 0.000 2.776 530 N HA -0.149 4.593 4.740 0.003 0.000 0.250 530 N C -0.568 175.019 175.510 0.128 0.000 1.112 530 N CA 0.509 53.634 53.050 0.124 0.000 0.733 530 N CB -0.881 37.666 38.487 0.100 0.000 1.097 530 N HN 0.092 nan 8.380 nan 0.000 0.558 531 L N -0.383 120.931 121.223 0.151 0.000 2.334 531 L HA 0.581 4.923 4.340 0.003 0.000 0.270 531 L C 0.355 177.302 176.870 0.129 0.000 1.018 531 L CA -0.478 54.452 54.840 0.150 0.000 0.811 531 L CB 1.699 43.863 42.059 0.175 0.000 1.271 531 L HN 0.140 nan 8.230 nan 0.000 0.443 532 C N 1.892 121.272 119.300 0.133 0.000 2.345 532 C HA 0.799 5.261 4.460 0.003 0.000 0.323 532 C C 0.359 175.400 174.990 0.084 0.000 1.276 532 C CA -0.633 58.458 59.018 0.123 0.000 1.543 532 C CB 0.909 28.742 27.740 0.156 0.000 2.211 532 C HN 0.862 nan 8.230 nan 0.000 0.493 533 A N 3.709 126.559 122.820 0.050 0.000 2.342 533 A HA 0.897 5.219 4.320 0.003 0.000 0.323 533 A C -0.755 176.811 177.584 -0.029 0.000 1.125 533 A CA -0.334 51.692 52.037 -0.018 0.000 0.785 533 A CB 1.040 20.043 19.000 0.006 0.000 1.221 533 A HN 0.882 nan 8.150 nan 0.000 0.463 534 E N 1.249 121.421 120.200 -0.047 0.000 2.422 534 E HA 0.403 4.755 4.350 0.003 0.000 0.289 534 E C -1.520 175.147 176.600 0.112 0.000 0.985 534 E CA -0.755 55.638 56.400 -0.012 0.000 0.812 534 E CB 0.839 30.629 29.700 0.149 0.000 1.226 534 E HN 0.670 nan 8.360 nan 0.000 0.419 535 Y N 2.157 122.457 120.300 0.000 0.000 2.702 535 Y HA 0.100 4.652 4.550 0.003 0.000 0.336 535 Y C 1.337 177.239 175.900 0.003 0.000 1.235 535 Y CA -0.398 57.697 58.100 -0.009 0.000 1.492 535 Y CB 0.110 38.574 38.460 0.006 0.000 1.308 535 Y HN 0.655 nan 8.280 nan 0.000 0.589 536 K N 0.258 120.757 120.400 0.165 0.000 2.097 536 K HA -0.155 4.167 4.320 0.003 0.000 0.206 536 K C -0.247 176.377 176.600 0.040 0.000 1.049 536 K CA 1.840 58.182 56.287 0.091 0.000 0.933 536 K CB 0.210 32.741 32.500 0.052 0.000 0.717 536 K HN 0.877 nan 8.250 nan 0.000 0.442 537 D N -1.016 119.385 120.400 0.002 0.000 2.362 537 D HA 0.104 4.746 4.640 0.003 0.000 0.232 537 D C -0.200 176.028 176.300 -0.119 0.000 1.329 537 D CA -0.175 53.786 54.000 -0.066 0.000 0.944 537 D CB 0.589 41.371 40.800 -0.030 0.000 1.471 537 D HN -0.085 nan 8.370 nan 0.000 0.533 538 R N 1.252 121.577 120.500 -0.292 0.000 2.204 538 R HA -0.136 4.206 4.340 0.003 0.000 0.253 538 R C 1.679 177.903 176.300 -0.128 0.000 1.172 538 R CA 1.404 57.320 56.100 -0.307 0.000 0.994 538 R CB 0.063 30.069 30.300 -0.490 0.000 0.874 538 R HN 0.293 nan 8.270 nan 0.000 0.462 539 K N 0.666 121.006 120.400 -0.099 0.000 2.444 539 K HA -0.022 4.300 4.320 0.003 0.000 0.193 539 K C 0.151 176.734 176.600 -0.030 0.000 1.024 539 K CA -0.074 56.180 56.287 -0.055 0.000 1.077 539 K CB 0.148 32.618 32.500 -0.050 0.000 0.833 539 K HN 0.300 nan 8.250 nan 0.000 0.517 540 E N 2.843 123.029 120.200 -0.023 0.000 2.502 540 E HA -0.063 4.288 4.350 0.003 0.000 0.261 540 E C -1.539 175.061 176.600 0.001 0.000 0.974 540 E CA -1.146 55.251 56.400 -0.006 0.000 0.936 540 E CB 0.693 30.396 29.700 0.005 0.000 0.926 540 E HN -0.053 nan 8.360 nan 0.000 0.459 541 P HA -0.140 nan 4.420 nan 0.000 0.236 541 P C -0.477 176.829 177.300 0.010 0.000 1.172 541 P CA 1.046 64.149 63.100 0.004 0.000 0.759 541 P CB 0.276 31.978 31.700 0.003 0.000 0.843 542 Q N -0.775 119.033 119.800 0.015 0.000 2.235 542 Q HA 0.234 4.576 4.340 0.003 0.000 0.256 542 Q C 1.240 177.256 176.000 0.026 0.000 0.951 542 Q CA -0.753 55.062 55.803 0.019 0.000 0.890 542 Q CB 2.400 31.151 28.738 0.022 0.000 1.279 542 Q HN -0.203 nan 8.270 nan 0.000 0.444 543 V N 0.858 120.787 119.914 0.026 0.000 2.379 543 V HA -0.117 4.005 4.120 0.003 0.000 0.245 543 V C 0.745 176.865 176.094 0.043 0.000 1.044 543 V CA 1.496 63.815 62.300 0.032 0.000 1.036 543 V CB -0.358 31.480 31.823 0.025 0.000 0.664 543 V HN 0.810 nan 8.190 nan 0.000 0.453 544 A N 1.256 124.100 122.820 0.040 0.000 2.410 544 A HA 0.326 4.648 4.320 0.003 0.000 0.292 544 A C 0.195 177.814 177.584 0.059 0.000 1.232 544 A CA -0.030 52.037 52.037 0.051 0.000 0.893 544 A CB -0.343 18.681 19.000 0.041 0.000 1.131 544 A HN 0.492 nan 8.150 nan 0.000 0.530 545 K N 2.008 122.456 120.400 0.079 0.000 2.159 545 K HA 0.358 4.680 4.320 0.003 0.000 0.266 545 K C -0.315 176.335 176.600 0.083 0.000 0.975 545 K CA -0.395 55.944 56.287 0.087 0.000 0.865 545 K CB 1.434 34.008 32.500 0.124 0.000 1.087 545 K HN 0.589 nan 8.250 nan 0.000 0.446 546 T N 2.365 116.953 114.554 0.057 0.000 2.793 546 T HA 0.053 4.405 4.350 0.003 0.000 0.289 546 T C -0.047 174.636 174.700 -0.029 0.000 0.956 546 T CA -0.129 61.979 62.100 0.014 0.000 1.177 546 T CB 0.003 68.877 68.868 0.010 0.000 0.897 546 T HN 0.156 nan 8.240 nan 0.000 0.533 547 V N 5.607 125.419 119.914 -0.169 0.000 2.417 547 V HA 0.333 4.455 4.120 0.003 0.000 0.291 547 V C 0.309 176.124 176.094 -0.464 0.000 1.024 547 V CA -0.968 61.150 62.300 -0.303 0.000 0.861 547 V CB 1.462 33.043 31.823 -0.403 0.000 0.985 547 V HN 0.826 nan 8.190 nan 0.000 0.436 548 N N 3.849 122.337 118.700 -0.353 0.000 2.430 548 N HA 0.643 5.385 4.740 0.003 0.000 0.292 548 N C -1.437 173.724 175.510 -0.581 0.000 1.051 548 N CA -0.746 52.007 53.050 -0.495 0.000 0.917 548 N CB 1.814 39.981 38.487 -0.533 0.000 1.164 548 N HN 0.375 nan 8.380 nan 0.000 0.484 549 L N 3.484 124.374 121.223 -0.555 0.000 2.298 549 L HA 0.430 4.772 4.340 0.003 0.000 0.284 549 L C -1.098 175.571 176.870 -0.335 0.000 1.013 549 L CA -0.473 54.173 54.840 -0.324 0.000 0.824 549 L CB 0.270 42.280 42.059 -0.082 0.000 1.221 549 L HN 0.478 nan 8.230 nan 0.000 0.418 550 Y N 0.321 120.645 120.300 0.041 0.000 2.567 550 Y HA 0.790 5.342 4.550 0.003 0.000 0.333 550 Y C 0.653 176.581 175.900 0.047 0.000 1.106 550 Y CA -0.954 57.167 58.100 0.036 0.000 1.157 550 Y CB 2.159 40.631 38.460 0.021 0.000 1.277 550 Y HN 0.602 nan 8.280 nan 0.000 0.490 564 N N 0.612 119.186 118.700 -0.210 0.000 2.178 564 N HA 0.193 4.935 4.740 0.003 0.000 0.255 564 N C 0.338 175.750 175.510 -0.163 0.000 1.245 564 N CA 0.729 53.469 53.050 -0.518 0.000 0.893 564 N CB -0.268 37.952 38.487 -0.444 0.000 1.211 564 N HN 0.087 nan 8.380 nan 0.000 0.383 565 T N -0.118 114.409 114.554 -0.045 0.000 2.855 565 T HA 0.034 4.386 4.350 0.003 0.000 0.322 565 T C 0.634 175.394 174.700 0.100 0.000 1.088 565 T CA 0.132 62.322 62.100 0.150 0.000 1.104 565 T CB 0.858 69.785 68.868 0.099 0.000 0.996 565 T HN 0.456 nan 8.240 nan 0.000 0.549 566 E N -0.845 119.415 120.200 0.100 0.000 4.584 566 E HA -0.234 4.118 4.350 0.003 0.000 0.282 566 E C 0.313 176.938 176.600 0.040 0.000 0.747 566 E CA 1.483 57.908 56.400 0.042 0.000 1.563 566 E CB -1.270 28.441 29.700 0.019 0.000 1.779 566 E HN 0.902 nan 8.360 nan 0.000 0.408 567 N N 2.252 121.009 118.700 0.095 0.000 2.452 567 N HA 0.007 4.749 4.740 0.003 0.000 0.266 567 N C -1.209 174.365 175.510 0.107 0.000 1.209 567 N CA -0.547 52.567 53.050 0.107 0.000 0.929 567 N CB 1.178 39.753 38.487 0.146 0.000 1.063 567 N HN -0.024 nan 8.380 nan 0.000 0.472 568 P HA -0.214 nan 4.420 nan 0.000 0.216 568 P C 1.571 179.054 177.300 0.305 0.000 1.154 568 P CA 0.919 63.973 63.100 -0.076 0.000 0.865 568 P CB 0.382 31.916 31.700 -0.277 0.000 0.789 569 L N -0.979 120.425 121.223 0.302 0.000 2.072 569 L HA -0.012 4.330 4.340 0.003 0.000 0.205 569 L C 2.556 179.488 176.870 0.103 0.000 1.079 569 L CA 1.550 56.532 54.840 0.238 0.000 0.752 569 L CB -1.603 40.566 42.059 0.183 0.000 0.906 569 L HN 0.021 nan 8.230 nan 0.000 0.436 570 W N 0.364 121.640 121.300 -0.040 0.000 2.402 570 W HA -0.191 4.471 4.660 0.004 0.000 0.286 570 W C 1.641 178.125 176.519 -0.058 0.000 1.221 570 W CA 1.450 58.731 57.345 -0.107 0.000 1.257 570 W CB -0.031 29.393 29.460 -0.060 0.000 1.120 570 W HN 0.267 nan 8.180 nan 0.000 0.551 571 D N 0.570 121.008 120.400 0.063 0.000 2.144 571 D HA -0.122 4.520 4.640 0.003 0.000 0.199 571 D C 2.366 178.663 176.300 -0.005 0.000 0.984 571 D CA 1.905 55.921 54.000 0.027 0.000 0.834 571 D CB -0.667 40.202 40.800 0.115 0.000 0.955 571 D HN 0.156 nan 8.370 nan 0.000 0.465 572 A N 0.524 123.363 122.820 0.032 0.000 1.897 572 A HA -0.080 4.242 4.320 0.003 0.000 0.215 572 A C 2.341 179.717 177.584 -0.347 0.000 1.181 572 A CA 0.632 52.543 52.037 -0.211 0.000 0.620 572 A CB -0.612 18.341 19.000 -0.078 0.000 0.821 572 A HN 0.171 nan 8.150 nan 0.000 0.443 573 I N -0.319 120.008 120.570 -0.405 0.000 2.208 573 I HA -0.233 3.939 4.170 0.003 0.000 0.245 573 I C 2.231 178.091 176.117 -0.428 0.000 1.097 573 I CA 1.356 62.353 61.300 -0.506 0.000 1.363 573 I CB -0.239 37.142 38.000 -1.032 0.000 1.051 573 I HN 0.164 nan 8.210 nan 0.000 0.413 574 V N 0.539 120.110 119.914 -0.572 0.000 2.535 574 V HA -0.049 4.073 4.120 0.003 0.000 0.246 574 V C 2.518 178.483 176.094 -0.216 0.000 1.045 574 V CA 1.716 63.774 62.300 -0.403 0.000 1.058 574 V CB -0.973 30.589 31.823 -0.436 0.000 0.689 574 V HN 0.524 nan 8.190 nan 0.000 0.461 575 G N 0.039 108.718 108.800 -0.202 0.000 2.418 575 G HA2 -0.170 3.792 3.960 0.003 0.000 0.217 575 G HA3 -0.170 3.792 3.960 0.003 0.000 0.217 575 G C 1.427 176.186 174.900 -0.236 0.000 1.158 575 G CA 0.623 45.651 45.100 -0.119 0.000 0.771 575 G HN 0.488 nan 8.290 nan 0.000 0.545 576 L N 0.505 121.511 121.223 -0.361 0.000 2.591 576 L HA 0.280 4.622 4.340 0.003 0.000 0.228 576 L C 1.918 178.717 176.870 -0.117 0.000 1.133 576 L CA 0.361 55.048 54.840 -0.255 0.000 0.880 576 L CB 0.077 42.035 42.059 -0.169 0.000 1.033 576 L HN 0.379 nan 8.230 nan 0.000 0.450 577 G N -0.524 108.201 108.800 -0.124 0.000 2.143 577 G HA2 -0.326 3.636 3.960 0.003 0.000 0.248 577 G HA3 -0.326 3.636 3.960 0.003 0.000 0.248 577 G C 0.437 175.229 174.900 -0.180 0.000 0.991 577 G CA 0.000 45.022 45.100 -0.131 0.000 0.689 577 G HN 0.320 nan 8.290 nan 0.000 0.522 578 F N -0.863 119.042 119.950 -0.074 0.000 2.771 578 F HA 0.412 4.941 4.527 0.004 0.000 0.299 578 F C 1.203 177.056 175.800 0.089 0.000 1.177 578 F CA 0.725 58.735 58.000 0.016 0.000 1.450 578 F CB 0.319 39.335 39.000 0.027 0.000 1.114 578 F HN 0.251 nan 8.300 nan 0.000 0.587 579 L N 1.158 122.436 121.223 0.092 0.000 2.491 579 L HA 0.384 4.726 4.340 0.003 0.000 0.267 579 L C -0.759 176.121 176.870 0.016 0.000 0.971 579 L CA -0.767 54.129 54.840 0.092 0.000 0.857 579 L CB 1.104 43.168 42.059 0.008 0.000 1.226 579 L HN 0.091 nan 8.230 nan 0.000 0.408 580 K N 1.950 122.366 120.400 0.027 0.000 2.427 580 K HA 0.722 5.044 4.320 0.003 0.000 0.252 580 K C -0.664 175.947 176.600 0.019 0.000 0.931 580 K CA -0.614 55.677 56.287 0.008 0.000 0.793 580 K CB 1.710 34.204 32.500 -0.010 0.000 1.211 580 K HN 0.367 nan 8.250 nan 0.000 0.426 581 D N 1.589 122.003 120.400 0.023 0.000 3.012 581 D HA -0.196 4.446 4.640 0.003 0.000 0.222 581 D C 0.891 177.216 176.300 0.043 0.000 1.167 581 D CA 2.105 56.122 54.000 0.029 0.000 0.854 581 D CB -1.362 39.449 40.800 0.018 0.000 1.107 581 D HN 1.188 nan 8.370 nan 0.000 0.421 582 G N -1.798 107.040 108.800 0.063 0.000 2.179 582 G HA2 -0.194 3.768 3.960 0.003 0.000 0.260 582 G HA3 -0.194 3.768 3.960 0.003 0.000 0.260 582 G C 0.384 175.329 174.900 0.076 0.000 0.977 582 G CA 1.069 46.225 45.100 0.094 0.000 0.641 582 G HN 1.365 nan 8.290 nan 0.000 0.533 583 V N -2.792 117.139 119.914 0.029 0.000 2.715 583 V HA 0.814 4.936 4.120 0.003 0.000 0.310 583 V C 0.522 176.594 176.094 -0.037 0.000 1.054 583 V CA -1.646 60.619 62.300 -0.059 0.000 0.928 583 V CB 1.611 33.373 31.823 -0.103 0.000 1.007 583 V HN 0.267 nan 8.190 nan 0.000 0.437 584 K N 2.698 123.016 120.400 -0.137 0.000 2.469 584 K HA 0.272 4.594 4.320 0.003 0.000 0.274 584 K C -0.318 176.307 176.600 0.041 0.000 0.983 584 K CA 0.425 56.725 56.287 0.022 0.000 0.974 584 K CB 0.196 32.638 32.500 -0.097 0.000 0.913 584 K HN 0.890 nan 8.250 nan 0.000 0.493 585 N N 0.971 119.759 118.700 0.146 0.000 2.710 585 N HA 0.286 5.028 4.740 0.003 0.000 0.257 585 N C -1.875 173.668 175.510 0.055 0.000 1.327 585 N CA -0.654 52.435 53.050 0.065 0.000 0.861 585 N CB 1.082 39.569 38.487 -0.000 0.000 1.532 585 N HN 0.232 nan 8.380 nan 0.000 0.499 586 I N 2.653 123.200 120.570 -0.039 0.000 2.337 586 I HA 0.380 4.552 4.170 0.003 0.000 0.285 586 I C -2.059 173.861 176.117 -0.328 0.000 1.041 586 I CA -2.153 59.050 61.300 -0.162 0.000 1.199 586 I CB 0.109 38.074 38.000 -0.059 0.000 1.370 586 I HN 0.426 nan 8.210 nan 0.000 0.470 587 P HA -0.009 nan 4.420 nan 0.000 0.266 587 P C 1.035 178.091 177.300 -0.406 0.000 1.186 587 P CA 0.329 63.159 63.100 -0.450 0.000 0.767 587 P CB 0.573 31.929 31.700 -0.574 0.000 0.820 588 S N 1.994 117.574 115.700 -0.199 0.000 2.436 588 S HA -0.152 4.320 4.470 0.003 0.000 0.228 588 S C 1.675 176.196 174.600 -0.131 0.000 1.014 588 S CA 0.595 58.705 58.200 -0.149 0.000 0.950 588 S CB -1.285 61.876 63.200 -0.065 0.000 0.784 588 S HN 0.550 nan 8.310 nan 0.000 0.504 589 F N 1.992 121.893 119.950 -0.080 0.000 2.250 589 F HA 0.088 4.616 4.527 0.003 0.000 0.301 589 F C 1.712 177.509 175.800 -0.005 0.000 1.077 589 F CA 0.389 58.376 58.000 -0.023 0.000 1.348 589 F CB -0.804 38.209 39.000 0.022 0.000 1.040 589 F HN 0.198 nan 8.300 nan 0.000 0.509 590 L N 0.891 121.508 121.223 -1.011 0.000 2.079 590 L HA -0.157 4.185 4.340 0.003 0.000 0.210 590 L C 2.424 179.133 176.870 -0.269 0.000 1.081 590 L CA 1.740 56.132 54.840 -0.746 0.000 0.752 590 L CB -1.358 40.191 42.059 -0.851 0.000 0.896 590 L HN 0.273 nan 8.230 nan 0.000 0.433 591 S N -1.362 114.222 115.700 -0.193 0.000 2.442 591 S HA -0.120 4.352 4.470 0.003 0.000 0.236 591 S C 1.386 175.986 174.600 0.000 0.000 1.007 591 S CA 1.415 59.569 58.200 -0.077 0.000 0.965 591 S CB -0.488 62.675 63.200 -0.063 0.000 0.773 591 S HN 0.747 nan 8.310 nan 0.000 0.504 592 T N -1.480 113.100 114.554 0.043 0.000 3.252 592 T HA 0.281 4.633 4.350 0.003 0.000 0.286 592 T C -0.262 174.482 174.700 0.073 0.000 1.013 592 T CA -0.607 61.559 62.100 0.111 0.000 0.914 592 T CB 0.278 69.283 68.868 0.227 0.000 1.131 592 T HN -0.025 nan 8.240 nan 0.000 0.529 593 D N 1.762 122.203 120.400 0.069 0.000 2.529 593 D HA 0.170 4.812 4.640 0.003 0.000 0.273 593 D C 0.034 176.346 176.300 0.019 0.000 1.197 593 D CA -0.687 53.376 54.000 0.105 0.000 1.070 593 D CB 1.041 41.978 40.800 0.228 0.000 1.134 593 D HN 0.233 nan 8.370 nan 0.000 0.590 594 N N 1.071 119.789 118.700 0.030 0.000 2.217 594 N HA -0.124 4.618 4.740 0.003 0.000 0.268 594 N C 1.485 176.986 175.510 -0.015 0.000 1.290 594 N CA 0.064 53.110 53.050 -0.007 0.000 0.831 594 N CB 0.399 38.896 38.487 0.018 0.000 1.057 594 N HN 0.373 nan 8.380 nan 0.000 0.481 595 I N 3.354 123.915 120.570 -0.015 0.000 2.226 595 I HA -0.198 3.974 4.170 0.003 0.000 0.245 595 I C 2.314 178.438 176.117 0.012 0.000 1.100 595 I CA 1.366 62.667 61.300 0.002 0.000 1.374 595 I CB -0.430 37.574 38.000 0.006 0.000 1.057 595 I HN 0.731 nan 8.210 nan 0.000 0.413 596 G N -0.128 108.676 108.800 0.007 0.000 2.448 596 G HA2 -0.202 3.760 3.960 0.003 0.000 0.219 596 G HA3 -0.202 3.760 3.960 0.003 0.000 0.219 596 G C 1.631 176.532 174.900 0.001 0.000 1.127 596 G CA 1.283 46.393 45.100 0.016 0.000 0.766 596 G HN 0.287 nan 8.290 nan 0.000 0.552 597 T N 0.260 114.790 114.554 -0.038 0.000 2.857 597 T HA -0.001 4.351 4.350 0.003 0.000 0.266 597 T C 2.505 177.156 174.700 -0.082 0.000 1.048 597 T CA 0.697 62.722 62.100 -0.125 0.000 1.139 597 T CB -0.046 68.684 68.868 -0.230 0.000 0.874 597 T HN 0.256 nan 8.240 nan 0.000 0.455 598 R N 1.030 121.512 120.500 -0.031 0.000 2.075 598 R HA -0.045 4.297 4.340 0.003 0.000 0.232 598 R C 2.508 178.867 176.300 0.098 0.000 1.126 598 R CA 1.367 57.483 56.100 0.026 0.000 0.963 598 R CB -0.153 30.156 30.300 0.014 0.000 0.858 598 R HN 0.533 nan 8.270 nan 0.000 0.435 599 E N -0.374 119.867 120.200 0.068 0.000 2.077 599 E HA -0.130 4.222 4.350 0.003 0.000 0.193 599 E C 1.824 178.475 176.600 0.085 0.000 0.989 599 E CA 1.574 58.018 56.400 0.073 0.000 0.800 599 E CB -0.053 29.688 29.700 0.068 0.000 0.746 599 E HN 0.266 nan 8.360 nan 0.000 0.452 600 T N 0.883 115.496 114.554 0.098 0.000 2.904 600 T HA -0.113 4.239 4.350 0.003 0.000 0.267 600 T C 1.410 176.203 174.700 0.155 0.000 1.059 600 T CA 0.703 62.896 62.100 0.156 0.000 1.137 600 T CB -0.243 68.716 68.868 0.151 0.000 0.879 600 T HN 0.159 nan 8.240 nan 0.000 0.467 601 F N 1.753 121.693 119.950 -0.017 0.000 2.113 601 F HA 0.076 4.605 4.527 0.004 0.000 0.297 601 F C 1.856 177.624 175.800 -0.052 0.000 1.103 601 F CA 0.976 58.941 58.000 -0.059 0.000 1.248 601 F CB -0.501 38.457 39.000 -0.071 0.000 0.999 601 F HN 0.019 nan 8.300 nan 0.000 0.475 602 L N 0.071 121.229 121.223 -0.108 0.000 2.046 602 L HA -0.206 4.136 4.340 0.003 0.000 0.208 602 L C 2.816 179.565 176.870 -0.202 0.000 1.077 602 L CA 1.210 55.944 54.840 -0.176 0.000 0.747 602 L CB -1.202 40.855 42.059 -0.003 0.000 0.896 602 L HN 0.279 nan 8.230 nan 0.000 0.432 603 A N 0.233 123.005 122.820 -0.079 0.000 1.940 603 A HA -0.171 4.151 4.320 0.003 0.000 0.219 603 A C 2.365 179.903 177.584 -0.077 0.000 1.176 603 A CA 1.871 53.905 52.037 -0.005 0.000 0.631 603 A CB -1.179 17.902 19.000 0.134 0.000 0.814 603 A HN 0.474 nan 8.150 nan 0.000 0.446 604 G N -0.680 107.939 108.800 -0.302 0.000 2.402 604 G HA2 -0.118 3.844 3.960 0.003 0.000 0.216 604 G HA3 -0.118 3.844 3.960 0.003 0.000 0.216 604 G C 1.563 176.122 174.900 -0.569 0.000 1.162 604 G CA 0.828 45.472 45.100 -0.759 0.000 0.777 604 G HN 0.421 nan 8.290 nan 0.000 0.539 605 L N 0.094 120.983 121.223 -0.555 0.000 2.083 605 L HA 0.034 4.376 4.340 0.003 0.000 0.209 605 L C 2.799 179.501 176.870 -0.279 0.000 1.083 605 L CA 0.865 55.444 54.840 -0.436 0.000 0.752 605 L CB -0.150 41.630 42.059 -0.465 0.000 0.899 605 L HN 0.225 nan 8.230 nan 0.000 0.433 606 I N -0.547 119.885 120.570 -0.229 0.000 2.394 606 I HA -0.279 3.893 4.170 0.003 0.000 0.251 606 I C 1.782 177.834 176.117 -0.109 0.000 1.136 606 I CA 1.001 62.210 61.300 -0.150 0.000 1.425 606 I CB -0.294 37.642 38.000 -0.108 0.000 1.079 606 I HN 0.246 nan 8.210 nan 0.000 0.425 607 D N -0.271 120.059 120.400 -0.117 0.000 2.277 607 D HA -0.107 4.535 4.640 0.003 0.000 0.208 607 D C 2.226 178.463 176.300 -0.105 0.000 0.962 607 D CA 0.930 54.888 54.000 -0.071 0.000 0.865 607 D CB 0.211 40.997 40.800 -0.024 0.000 0.939 607 D HN 0.155 nan 8.370 nan 0.000 0.510 608 S N -0.509 115.087 115.700 -0.173 0.000 2.371 608 S HA -0.078 4.394 4.470 0.003 0.000 0.219 608 S C 0.600 175.140 174.600 -0.100 0.000 1.040 608 S CA 0.553 58.657 58.200 -0.160 0.000 0.958 608 S CB 0.368 63.421 63.200 -0.244 0.000 0.860 608 S HN -0.036 nan 8.310 nan 0.000 0.487 609 D N 0.256 120.590 120.400 -0.110 0.000 3.060 609 D HA 0.459 5.101 4.640 0.003 0.000 0.326 609 D C -0.448 175.800 176.300 -0.087 0.000 1.253 609 D CA 0.101 54.058 54.000 -0.071 0.000 0.737 609 D CB 0.509 41.261 40.800 -0.080 0.000 1.260 609 D HN 0.428 nan 8.370 nan 0.000 0.542 610 G N 0.328 109.084 108.800 -0.072 0.000 2.684 610 G HA2 0.606 4.568 3.960 0.003 0.000 0.290 610 G HA3 0.606 4.568 3.960 0.003 0.000 0.290 610 G C -1.694 173.190 174.900 -0.027 0.000 1.425 610 G CA -0.831 44.175 45.100 -0.158 0.000 0.822 610 G HN 0.087 nan 8.290 nan 0.000 0.482 611 Y N -2.068 118.205 120.300 -0.046 0.000 2.588 611 Y HA 0.785 5.337 4.550 0.003 0.000 0.343 611 Y C -1.010 174.882 175.900 -0.013 0.000 1.065 611 Y CA -1.710 56.376 58.100 -0.024 0.000 1.038 611 Y CB 1.521 39.972 38.460 -0.014 0.000 1.297 611 Y HN 0.435 nan 8.280 nan 0.000 0.467 612 V N 2.229 122.272 119.914 0.214 0.000 2.495 612 V HA 0.719 4.841 4.120 0.003 0.000 0.298 612 V C -0.354 175.833 176.094 0.155 0.000 1.031 612 V CA -0.336 62.041 62.300 0.128 0.000 0.871 612 V CB 1.686 33.539 31.823 0.051 0.000 0.988 612 V HN 1.020 nan 8.190 nan 0.000 0.432 613 T N -0.200 114.439 114.554 0.142 0.000 2.908 613 T HA 0.668 5.020 4.350 0.003 0.000 0.290 613 T C -0.430 174.307 174.700 0.061 0.000 1.034 613 T CA -0.628 61.539 62.100 0.112 0.000 1.010 613 T CB 2.019 70.980 68.868 0.156 0.000 1.068 613 T HN 0.745 nan 8.240 nan 0.000 0.481 614 D N -0.880 119.538 120.400 0.029 0.000 2.582 614 D HA 0.161 4.802 4.640 0.003 0.000 0.246 614 D C 0.986 177.267 176.300 -0.031 0.000 1.334 614 D CA -0.519 53.482 54.000 0.002 0.000 0.805 614 D CB 0.184 40.978 40.800 -0.011 0.000 1.087 614 D HN 0.624 nan 8.370 nan 0.000 0.499 615 E N 0.290 120.465 120.200 -0.042 0.000 2.012 615 E HA -0.153 4.199 4.350 0.003 0.000 0.197 615 E C 0.391 176.814 176.600 -0.296 0.000 1.007 615 E CA 1.026 57.325 56.400 -0.168 0.000 0.816 615 E CB 0.081 29.695 29.700 -0.142 0.000 0.762 615 E HN 0.417 nan 8.360 nan 0.000 0.451 616 H N -0.872 118.204 119.070 0.010 0.000 2.507 616 H HA 0.381 4.939 4.556 0.003 0.000 0.271 616 H C -0.117 175.214 175.328 0.005 0.000 1.224 616 H CA 0.523 56.575 56.048 0.005 0.000 1.000 616 H CB 0.509 30.273 29.762 0.003 0.000 1.663 616 H HN 0.313 nan 8.280 nan 0.000 0.548 617 G N 0.931 109.767 108.800 0.059 0.000 2.640 617 G HA2 -0.174 3.788 3.960 0.003 0.000 0.686 617 G HA3 -0.174 3.788 3.960 0.003 0.000 0.686 617 G C -0.848 174.069 174.900 0.028 0.000 1.229 617 G CA -1.050 44.073 45.100 0.039 0.000 0.796 617 G HN 0.253 nan 8.290 nan 0.000 0.654 618 I N 0.929 121.502 120.570 0.004 0.000 2.683 618 I HA 0.593 4.765 4.170 0.003 0.000 0.286 618 I C 0.395 176.520 176.117 0.013 0.000 1.175 618 I CA 0.417 61.715 61.300 -0.003 0.000 1.429 618 I CB 0.572 38.550 38.000 -0.037 0.000 1.371 618 I HN 0.754 nan 8.210 nan 0.000 0.569 619 K N 5.880 126.298 120.400 0.030 0.000 2.542 619 K HA 0.817 5.139 4.320 0.003 0.000 0.259 619 K C -1.967 174.654 176.600 0.034 0.000 0.932 619 K CA -0.756 55.559 56.287 0.047 0.000 0.820 619 K CB 1.619 34.175 32.500 0.092 0.000 1.345 619 K HN 0.661 nan 8.250 nan 0.000 0.432 620 A N 1.979 124.797 122.820 -0.003 0.000 2.342 620 A HA 0.663 4.985 4.320 0.003 0.000 0.323 620 A C -1.076 176.410 177.584 -0.163 0.000 1.125 620 A CA -0.575 51.417 52.037 -0.075 0.000 0.785 620 A CB 1.762 20.713 19.000 -0.082 0.000 1.221 620 A HN 0.577 nan 8.150 nan 0.000 0.463 621 T N 2.788 117.106 114.554 -0.394 0.000 2.809 621 T HA 0.549 4.901 4.350 0.003 0.000 0.284 621 T C -0.503 173.788 174.700 -0.682 0.000 0.992 621 T CA 0.023 61.730 62.100 -0.655 0.000 0.957 621 T CB 0.440 68.692 68.868 -1.027 0.000 0.942 621 T HN 0.463 nan 8.240 nan 0.000 0.439 622 I N 3.496 123.787 120.570 -0.465 0.000 2.441 622 I HA 0.453 4.625 4.170 0.003 0.000 0.295 622 I C -0.106 175.846 176.117 -0.274 0.000 0.994 622 I CA -1.113 59.995 61.300 -0.320 0.000 1.144 622 I CB 1.534 39.407 38.000 -0.211 0.000 1.314 622 I HN 0.195 nan 8.210 nan 0.000 0.445 623 K N 3.669 123.956 120.400 -0.189 0.000 2.182 623 K HA 0.648 4.970 4.320 0.003 0.000 0.262 623 K C -0.567 175.987 176.600 -0.077 0.000 0.957 623 K CA -0.512 55.705 56.287 -0.116 0.000 0.842 623 K CB 2.306 34.769 32.500 -0.062 0.000 1.099 623 K HN 0.615 nan 8.250 nan 0.000 0.438 624 T N 0.865 115.396 114.554 -0.038 0.000 2.889 624 T HA 0.444 4.796 4.350 0.003 0.000 0.315 624 T C 0.718 175.415 174.700 -0.005 0.000 1.291 624 T CA -0.740 61.334 62.100 -0.043 0.000 1.028 624 T CB 0.799 69.663 68.868 -0.007 0.000 1.235 624 T HN 0.562 nan 8.240 nan 0.000 0.491 625 I N -0.089 120.375 120.570 -0.176 0.000 3.708 625 I HA 0.421 4.593 4.170 0.003 0.000 0.302 625 I C 0.185 176.284 176.117 -0.030 0.000 1.255 625 I CA -0.241 60.983 61.300 -0.127 0.000 1.362 625 I CB -0.087 37.745 38.000 -0.279 0.000 1.100 625 I HN 0.470 nan 8.210 nan 0.000 0.434 626 H N 3.012 122.148 119.070 0.110 0.000 2.864 626 H HA 0.112 4.669 4.556 0.003 0.000 0.281 626 H C 1.581 176.901 175.328 -0.013 0.000 1.093 626 H CA 0.392 56.476 56.048 0.060 0.000 1.453 626 H CB 1.312 31.091 29.762 0.028 0.000 1.462 626 H HN 0.206 nan 8.280 nan 0.000 0.480 627 T N 0.886 115.468 114.554 0.046 0.000 2.778 627 T HA -0.220 4.132 4.350 0.003 0.000 0.269 627 T C 2.053 176.681 174.700 -0.119 0.000 1.050 627 T CA 1.814 63.792 62.100 -0.202 0.000 1.137 627 T CB -0.050 68.733 68.868 -0.143 0.000 0.860 627 T HN 0.586 nan 8.240 nan 0.000 0.468 628 S N 0.583 116.276 115.700 -0.012 0.000 2.383 628 S HA -0.031 4.441 4.470 0.003 0.000 0.227 628 S C 2.073 176.670 174.600 -0.004 0.000 1.026 628 S CA 1.127 59.318 58.200 -0.016 0.000 0.981 628 S CB -0.888 62.312 63.200 0.001 0.000 0.818 628 S HN 0.405 nan 8.310 nan 0.000 0.472 629 V N 2.515 122.459 119.914 0.050 0.000 2.358 629 V HA -0.109 4.013 4.120 0.003 0.000 0.246 629 V C 2.922 179.018 176.094 0.004 0.000 1.047 629 V CA 1.976 64.316 62.300 0.067 0.000 1.035 629 V CB -0.893 31.008 31.823 0.129 0.000 0.658 629 V HN 0.505 nan 8.190 nan 0.000 0.452 630 R N 0.394 120.859 120.500 -0.058 0.000 2.097 630 R HA -0.223 4.119 4.340 0.003 0.000 0.236 630 R C 2.059 178.290 176.300 -0.114 0.000 1.135 630 R CA 2.425 58.450 56.100 -0.126 0.000 0.934 630 R CB -0.510 29.595 30.300 -0.324 0.000 0.846 630 R HN 0.541 nan 8.270 nan 0.000 0.431 631 D N -0.958 119.365 120.400 -0.128 0.000 2.144 631 D HA -0.095 4.547 4.640 0.003 0.000 0.200 631 D C 1.748 177.999 176.300 -0.080 0.000 0.978 631 D CA 1.458 55.395 54.000 -0.106 0.000 0.833 631 D CB -0.431 40.306 40.800 -0.105 0.000 0.961 631 D HN 0.539 nan 8.370 nan 0.000 0.470 632 G N 1.119 109.880 108.800 -0.064 0.000 2.408 632 G HA2 -0.190 3.772 3.960 0.003 0.000 0.217 632 G HA3 -0.190 3.772 3.960 0.003 0.000 0.217 632 G C 1.600 176.479 174.900 -0.036 0.000 1.150 632 G CA 0.308 45.370 45.100 -0.063 0.000 0.776 632 G HN 0.190 nan 8.290 nan 0.000 0.542 633 L N 1.104 122.324 121.223 -0.006 0.000 1.994 633 L HA -0.011 4.331 4.340 0.003 0.000 0.208 633 L C 2.938 179.799 176.870 -0.015 0.000 1.071 633 L CA 1.498 56.348 54.840 0.018 0.000 0.745 633 L CB -0.836 41.229 42.059 0.009 0.000 0.892 633 L HN 0.089 nan 8.230 nan 0.000 0.431 634 V N -0.817 119.071 119.914 -0.044 0.000 2.332 634 V HA -0.301 3.821 4.120 0.003 0.000 0.248 634 V C 2.823 178.873 176.094 -0.073 0.000 1.055 634 V CA 1.885 64.149 62.300 -0.060 0.000 1.038 634 V CB -0.987 30.789 31.823 -0.078 0.000 0.651 634 V HN 0.669 nan 8.190 nan 0.000 0.450 635 S N -0.298 115.356 115.700 -0.076 0.000 2.355 635 S HA -0.173 4.299 4.470 0.003 0.000 0.222 635 S C 1.946 176.511 174.600 -0.058 0.000 1.031 635 S CA 1.853 60.004 58.200 -0.082 0.000 0.993 635 S CB -0.317 62.831 63.200 -0.086 0.000 0.859 635 S HN 0.416 nan 8.310 nan 0.000 0.453 636 L N 1.806 123.002 121.223 -0.045 0.000 2.046 636 L HA 0.168 4.510 4.340 0.003 0.000 0.208 636 L C 2.508 179.386 176.870 0.012 0.000 1.077 636 L CA 2.061 56.887 54.840 -0.023 0.000 0.747 636 L CB -1.218 40.838 42.059 -0.005 0.000 0.896 636 L HN 0.352 nan 8.230 nan 0.000 0.432 637 A N -0.586 122.244 122.820 0.016 0.000 1.898 637 A HA -0.195 4.127 4.320 0.003 0.000 0.216 637 A C 2.456 180.067 177.584 0.045 0.000 1.181 637 A CA 1.662 53.716 52.037 0.029 0.000 0.620 637 A CB -0.528 18.482 19.000 0.017 0.000 0.819 637 A HN 0.467 nan 8.150 nan 0.000 0.442 638 R N 0.059 120.569 120.500 0.017 0.000 2.148 638 R HA -0.089 4.253 4.340 0.003 0.000 0.227 638 R C 2.502 178.867 176.300 0.108 0.000 1.103 638 R CA 1.315 57.445 56.100 0.051 0.000 0.983 638 R CB -0.247 29.963 30.300 -0.150 0.000 0.874 638 R HN 0.712 nan 8.270 nan 0.000 0.451 639 S N 0.336 116.066 115.700 0.051 0.000 2.447 639 S HA -0.068 4.404 4.470 0.003 0.000 0.233 639 S C 1.759 176.406 174.600 0.078 0.000 1.006 639 S CA 0.842 59.077 58.200 0.058 0.000 0.957 639 S CB -0.089 63.125 63.200 0.022 0.000 0.773 639 S HN 0.277 nan 8.310 nan 0.000 0.507 640 L N 0.446 121.719 121.223 0.083 0.000 2.509 640 L HA 0.341 4.683 4.340 0.003 0.000 0.222 640 L C 1.797 178.735 176.870 0.113 0.000 1.123 640 L CA 0.462 55.356 54.840 0.090 0.000 0.856 640 L CB -0.203 41.905 42.059 0.083 0.000 0.985 640 L HN 0.617 nan 8.230 nan 0.000 0.456 641 G N 0.166 109.048 108.800 0.136 0.000 2.138 641 G HA2 -0.203 3.759 3.960 0.003 0.000 0.193 641 G HA3 -0.203 3.759 3.960 0.003 0.000 0.193 641 G C 0.016 174.993 174.900 0.128 0.000 0.998 641 G CA -0.493 44.684 45.100 0.128 0.000 0.668 641 G HN 0.125 nan 8.290 nan 0.000 0.516 642 L N 0.321 121.631 121.223 0.146 0.000 2.439 642 L HA 0.613 4.955 4.340 0.003 0.000 0.261 642 L C 0.858 177.836 176.870 0.180 0.000 1.153 642 L CA -1.031 53.879 54.840 0.117 0.000 0.808 642 L CB 1.452 43.557 42.059 0.077 0.000 1.126 642 L HN -0.054 nan 8.230 nan 0.000 0.460 643 V N 2.778 122.773 119.914 0.136 0.000 2.407 643 V HA 0.370 4.492 4.120 0.003 0.000 0.278 643 V C -0.040 176.118 176.094 0.106 0.000 1.037 643 V CA -0.416 61.981 62.300 0.162 0.000 0.900 643 V CB 1.609 33.500 31.823 0.112 0.000 0.983 643 V HN 0.411 nan 8.190 nan 0.000 0.459 644 V N 4.042 124.005 119.914 0.082 0.000 2.823 644 V HA 0.861 4.983 4.120 0.003 0.000 0.312 644 V C -0.187 175.942 176.094 0.059 0.000 1.072 644 V CA -0.458 61.876 62.300 0.056 0.000 0.937 644 V CB 2.205 34.033 31.823 0.008 0.000 1.013 644 V HN 0.977 nan 8.190 nan 0.000 0.430 645 S N 2.075 117.842 115.700 0.112 0.000 2.579 645 S HA 0.922 5.394 4.470 0.003 0.000 0.272 645 S C -1.218 173.517 174.600 0.224 0.000 1.141 645 S CA -0.711 57.567 58.200 0.129 0.000 0.843 645 S CB 2.015 65.277 63.200 0.103 0.000 1.122 645 S HN 0.575 nan 8.310 nan 0.000 0.468 646 V N 1.284 121.317 119.914 0.198 0.000 3.074 646 V HA 0.692 4.814 4.120 0.003 0.000 0.314 646 V C -0.649 175.613 176.094 0.281 0.000 1.117 646 V CA -0.880 61.561 62.300 0.234 0.000 1.014 646 V CB 2.017 33.924 31.823 0.140 0.000 1.057 646 V HN 1.001 nan 8.190 nan 0.000 0.438 647 N N 0.694 119.577 118.700 0.305 0.000 2.455 647 N HA 0.605 5.347 4.740 0.003 0.000 0.285 647 N C -0.908 174.696 175.510 0.158 0.000 1.080 647 N CA -0.252 52.950 53.050 0.254 0.000 0.932 647 N CB 2.546 41.256 38.487 0.372 0.000 1.610 647 N HN 0.904 nan 8.380 nan 0.000 0.493 648 A N 1.725 124.585 122.820 0.066 0.000 2.293 648 A HA 0.584 4.905 4.320 0.003 0.000 0.302 648 A C -0.390 177.123 177.584 -0.118 0.000 1.119 648 A CA -0.263 51.681 52.037 -0.155 0.000 0.823 648 A CB 0.774 19.626 19.000 -0.246 0.000 1.097 648 A HN 0.659 nan 8.150 nan 0.000 0.491 649 E N 1.696 121.784 120.200 -0.186 0.000 2.343 649 E HA 0.303 4.655 4.350 0.003 0.000 0.260 649 E C -2.688 173.837 176.600 -0.124 0.000 0.908 649 E CA -1.650 54.687 56.400 -0.106 0.000 0.814 649 E CB 1.796 31.462 29.700 -0.057 0.000 1.302 649 E HN 0.434 nan 8.360 nan 0.000 0.408 661 K N 1.628 122.119 120.400 0.151 0.000 2.210 661 K HA 0.358 4.679 4.320 0.003 0.000 0.236 661 K C 0.203 176.785 176.600 -0.030 0.000 1.016 661 K CA -0.855 55.474 56.287 0.070 0.000 0.913 661 K CB 1.628 34.157 32.500 0.048 0.000 1.141 661 K HN 0.000 nan 8.250 nan 0.000 0.462 662 I N 1.752 122.281 120.570 -0.069 0.000 2.978 662 I HA -0.126 4.046 4.170 0.003 0.000 0.293 662 I C -0.429 175.529 176.117 -0.265 0.000 1.218 662 I CA 1.209 62.396 61.300 -0.188 0.000 1.393 662 I CB -0.193 37.685 38.000 -0.204 0.000 1.394 662 I HN 0.652 nan 8.210 nan 0.000 0.541 663 S N 6.846 122.378 115.700 -0.280 0.000 2.451 663 S HA 0.517 4.989 4.470 0.003 0.000 0.301 663 S C -0.990 173.427 174.600 -0.304 0.000 1.116 663 S CA -0.477 57.592 58.200 -0.219 0.000 1.093 663 S CB 0.399 63.537 63.200 -0.102 0.000 1.017 663 S HN 0.410 nan 8.310 nan 0.000 0.482 664 Y N 2.511 122.783 120.300 -0.047 0.000 2.335 664 Y HA 0.583 5.135 4.550 0.004 0.000 0.339 664 Y C 0.520 176.364 175.900 -0.094 0.000 0.987 664 Y CA -0.663 57.410 58.100 -0.045 0.000 1.140 664 Y CB 1.441 39.878 38.460 -0.039 0.000 1.173 664 Y HN 0.803 nan 8.280 nan 0.000 0.486 665 A N 4.856 127.692 122.820 0.026 0.000 2.249 665 A HA 0.685 5.007 4.320 0.003 0.000 0.314 665 A C -0.932 176.450 177.584 -0.337 0.000 1.290 665 A CA -0.561 51.336 52.037 -0.234 0.000 0.893 665 A CB -0.158 18.650 19.000 -0.319 0.000 1.165 665 A HN 0.632 nan 8.150 nan 0.000 0.530 666 I N 3.151 123.501 120.570 -0.368 0.000 2.312 666 I HA 0.284 4.456 4.170 0.003 0.000 0.290 666 I C -0.892 175.015 176.117 -0.350 0.000 1.008 666 I CA -0.090 61.070 61.300 -0.235 0.000 1.226 666 I CB 0.415 38.338 38.000 -0.128 0.000 1.371 666 I HN 0.511 nan 8.210 nan 0.000 0.468 667 Y N 6.657 126.937 120.300 -0.032 0.000 2.328 667 Y HA 0.672 5.224 4.550 0.003 0.000 0.337 667 Y C 0.064 175.949 175.900 -0.025 0.000 1.008 667 Y CA -0.646 57.432 58.100 -0.036 0.000 1.129 667 Y CB 1.094 39.551 38.460 -0.005 0.000 1.185 667 Y HN 0.385 nan 8.280 nan 0.000 0.476 668 M N 3.599 123.253 119.600 0.090 0.000 2.321 668 M HA 0.594 5.076 4.480 0.003 0.000 0.315 668 M C -0.678 175.652 176.300 0.050 0.000 1.052 668 M CA -0.523 54.809 55.300 0.055 0.000 0.936 668 M CB 2.232 34.837 32.600 0.008 0.000 1.639 668 M HN 0.681 nan 8.290 nan 0.000 0.433 669 S N 0.675 116.405 115.700 0.050 0.000 2.627 669 S HA 0.976 5.448 4.470 0.003 0.000 0.283 669 S C 0.040 174.654 174.600 0.022 0.000 1.127 669 S CA -0.082 58.137 58.200 0.033 0.000 0.863 669 S CB 2.232 65.457 63.200 0.042 0.000 1.121 669 S HN 1.039 nan 8.310 nan 0.000 0.479 670 G N -0.817 107.981 108.800 -0.002 0.000 4.569 670 G HA2 0.511 4.473 3.960 0.003 0.000 0.221 670 G HA3 0.511 4.473 3.960 0.003 0.000 0.221 670 G C 0.911 175.778 174.900 -0.055 0.000 0.778 670 G CA 0.536 45.628 45.100 -0.013 0.000 1.115 670 G HN 1.976 nan 8.290 nan 0.000 0.774 671 G N 1.210 109.971 108.800 -0.065 0.000 2.634 671 G HA2 -0.403 3.559 3.960 0.003 0.000 0.309 671 G HA3 -0.403 3.559 3.960 0.003 0.000 0.309 671 G C 0.891 175.674 174.900 -0.194 0.000 1.265 671 G CA 1.092 46.131 45.100 -0.103 0.000 0.998 671 G HN 0.341 nan 8.290 nan 0.000 0.551 672 D N -0.008 120.218 120.400 -0.290 0.000 2.190 672 D HA -0.058 4.584 4.640 0.003 0.000 0.200 672 D C 2.667 178.498 176.300 -0.782 0.000 0.992 672 D CA 1.476 55.120 54.000 -0.594 0.000 0.854 672 D CB -0.459 39.859 40.800 -0.802 0.000 0.936 672 D HN 0.290 nan 8.370 nan 0.000 0.462 673 V N 0.710 120.348 119.914 -0.460 0.000 2.343 673 V HA -0.202 3.920 4.120 0.003 0.000 0.247 673 V C 2.341 178.355 176.094 -0.134 0.000 1.051 673 V CA 1.062 63.246 62.300 -0.193 0.000 1.036 673 V CB -0.335 31.503 31.823 0.024 0.000 0.654 673 V HN 0.168 nan 8.190 nan 0.000 0.451 674 L N -0.664 120.480 121.223 -0.133 0.000 2.240 674 L HA 0.044 4.386 4.340 0.003 0.000 0.211 674 L C 2.013 178.805 176.870 -0.131 0.000 1.106 674 L CA 1.577 56.361 54.840 -0.094 0.000 0.793 674 L CB -0.398 41.620 42.059 -0.069 0.000 0.927 674 L HN 0.195 nan 8.230 nan 0.000 0.446 675 L N -0.548 120.558 121.223 -0.195 0.000 2.291 675 L HA -0.107 4.235 4.340 0.003 0.000 0.214 675 L C 1.870 178.634 176.870 -0.177 0.000 1.120 675 L CA 0.730 55.447 54.840 -0.205 0.000 0.799 675 L CB -0.562 41.359 42.059 -0.230 0.000 0.925 675 L HN 0.333 nan 8.230 nan 0.000 0.446 676 N N -0.780 117.823 118.700 -0.161 0.000 2.459 676 N HA -0.088 4.654 4.740 0.003 0.000 0.181 676 N C 1.545 177.055 175.510 -0.001 0.000 1.046 676 N CA 0.555 53.582 53.050 -0.037 0.000 0.904 676 N CB 0.294 38.835 38.487 0.090 0.000 0.964 676 N HN 0.025 nan 8.380 nan 0.000 0.444 677 V N -0.039 119.858 119.914 -0.028 0.000 2.436 677 V HA 0.012 4.134 4.120 0.003 0.000 0.240 677 V C 2.043 178.120 176.094 -0.029 0.000 1.040 677 V CA 0.745 63.041 62.300 -0.006 0.000 1.052 677 V CB -0.337 31.480 31.823 -0.009 0.000 0.707 677 V HN 0.219 nan 8.190 nan 0.000 0.469 678 L N 1.280 122.453 121.223 -0.083 0.000 2.191 678 L HA -0.133 4.209 4.340 0.003 0.000 0.212 678 L C 2.478 179.228 176.870 -0.199 0.000 1.103 678 L CA 1.719 56.484 54.840 -0.126 0.000 0.769 678 L CB -0.700 41.254 42.059 -0.175 0.000 0.908 678 L HN 0.534 nan 8.230 nan 0.000 0.438 679 S N -1.015 114.558 115.700 -0.211 0.000 2.555 679 S HA -0.074 4.398 4.470 0.003 0.000 0.230 679 S C 1.534 176.203 174.600 0.116 0.000 0.978 679 S CA 0.412 58.491 58.200 -0.203 0.000 0.934 679 S CB -0.150 62.977 63.200 -0.120 0.000 0.766 679 S HN 0.445 nan 8.310 nan 0.000 0.533 680 K N -0.121 120.328 120.400 0.082 0.000 2.358 680 K HA 0.292 4.614 4.320 0.003 0.000 0.197 680 K C -0.102 176.557 176.600 0.099 0.000 1.025 680 K CA -0.260 56.090 56.287 0.104 0.000 1.104 680 K CB 0.275 32.828 32.500 0.089 0.000 0.855 680 K HN 0.329 nan 8.250 nan 0.000 0.531 681 C N 0.436 119.823 119.300 0.146 0.000 2.520 681 C HA 0.406 4.868 4.460 0.003 0.000 0.376 681 C C 1.594 176.676 174.990 0.154 0.000 1.268 681 C CA -0.424 58.685 59.018 0.151 0.000 2.414 681 C CB 1.042 28.857 27.740 0.125 0.000 2.521 681 C HN 0.505 nan 8.230 nan 0.000 0.618 682 A N 0.771 123.630 122.820 0.065 0.000 2.456 682 A HA 0.461 4.783 4.320 0.003 0.000 0.237 682 A C 1.049 178.641 177.584 0.014 0.000 1.217 682 A CA 0.496 52.517 52.037 -0.027 0.000 0.962 682 A CB -0.444 18.462 19.000 -0.157 0.000 1.079 682 A HN 1.051 nan 8.150 nan 0.000 0.536 683 G N -0.074 108.765 108.800 0.065 0.000 2.380 683 G HA2 0.294 4.256 3.960 0.003 0.000 0.242 683 G HA3 0.294 4.256 3.960 0.003 0.000 0.242 683 G C 0.977 175.919 174.900 0.071 0.000 1.298 683 G CA 0.511 45.644 45.100 0.055 0.000 0.878 683 G HN 0.259 nan 8.290 nan 0.000 0.542 684 S N 1.279 117.005 115.700 0.043 0.000 2.365 684 S HA -0.126 4.346 4.470 0.003 0.000 0.225 684 S C 2.088 176.733 174.600 0.075 0.000 1.039 684 S CA 1.537 59.762 58.200 0.043 0.000 1.033 684 S CB -0.110 63.104 63.200 0.024 0.000 0.887 684 S HN 0.519 nan 8.310 nan 0.000 0.447 685 K N 0.173 120.614 120.400 0.068 0.000 2.374 685 K HA 0.208 4.530 4.320 0.003 0.000 0.196 685 K C 1.542 178.188 176.600 0.078 0.000 1.023 685 K CA 0.126 56.456 56.287 0.070 0.000 1.103 685 K CB 0.152 32.684 32.500 0.054 0.000 0.848 685 K HN 0.334 nan 8.250 nan 0.000 0.528 686 K N 0.337 120.790 120.400 0.089 0.000 2.166 686 K HA 0.059 4.381 4.320 0.003 0.000 0.201 686 K C 0.995 177.637 176.600 0.070 0.000 1.052 686 K CA -0.075 56.253 56.287 0.069 0.000 0.969 686 K CB -0.443 32.092 32.500 0.059 0.000 0.761 686 K HN 0.044 nan 8.250 nan 0.000 0.459 687 F N 3.170 123.116 119.950 -0.007 0.000 2.563 687 F HA 0.060 4.589 4.527 0.003 0.000 0.363 687 F C 0.168 175.961 175.800 -0.011 0.000 1.123 687 F CA 0.196 58.188 58.000 -0.013 0.000 1.307 687 F CB 0.539 39.527 39.000 -0.020 0.000 1.115 687 F HN -0.143 nan 8.300 nan 0.000 0.592 688 R N 5.059 124.816 120.500 -1.239 0.000 2.584 688 R HA 0.328 4.669 4.340 0.003 0.000 0.276 688 R C -2.880 172.709 176.300 -1.184 0.000 1.046 688 R CA -2.272 53.304 56.100 -0.873 0.000 0.906 688 R CB 1.646 31.708 30.300 -0.397 0.000 1.215 688 R HN 0.363 nan 8.270 nan 0.000 0.449 689 P HA 0.015 nan 4.420 nan 0.000 0.266 689 P C -0.325 176.852 177.300 -0.204 0.000 1.195 689 P CA 0.187 63.138 63.100 -0.247 0.000 0.768 689 P CB 0.537 32.227 31.700 -0.016 0.000 0.838 690 A N 5.532 128.296 122.820 -0.093 0.000 2.492 690 A HA 0.231 4.553 4.320 0.003 0.000 0.236 690 A C -1.835 175.715 177.584 -0.058 0.000 1.078 690 A CA -0.655 51.345 52.037 -0.062 0.000 0.773 690 A CB -1.588 17.425 19.000 0.021 0.000 1.023 690 A HN 0.455 nan 8.150 nan 0.000 0.504 691 P HA 0.066 nan 4.420 nan 0.000 0.269 691 P C 0.688 177.986 177.300 -0.004 0.000 1.205 691 P CA 0.917 63.972 63.100 -0.076 0.000 0.780 691 P CB 0.426 32.066 31.700 -0.100 0.000 0.858 692 A N 0.945 123.763 122.820 -0.004 0.000 2.119 692 A HA 0.360 4.682 4.320 0.003 0.000 0.217 692 A C 0.942 178.551 177.584 0.041 0.000 1.153 692 A CA 1.859 53.906 52.037 0.016 0.000 0.692 692 A CB -0.607 18.398 19.000 0.007 0.000 0.799 692 A HN 0.684 nan 8.150 nan 0.000 0.458 693 A N -2.412 120.450 122.820 0.070 0.000 2.573 693 A HA 0.672 4.994 4.320 0.003 0.000 0.310 693 A C -0.037 177.641 177.584 0.157 0.000 1.142 693 A CA -0.181 51.909 52.037 0.089 0.000 0.620 693 A CB -0.604 18.434 19.000 0.065 0.000 1.382 693 A HN 1.513 nan 8.150 nan 0.000 0.545 694 A N -0.426 122.464 122.820 0.117 0.000 2.483 694 A HA 0.591 4.913 4.320 0.003 0.000 0.238 694 A C -0.260 177.439 177.584 0.192 0.000 1.070 694 A CA 1.038 53.137 52.037 0.103 0.000 0.770 694 A CB -0.734 18.279 19.000 0.021 0.000 1.008 694 A HN 2.017 nan 8.150 nan 0.000 0.497 695 F N -0.946 119.006 119.950 0.004 0.000 2.641 695 F HA 0.735 5.264 4.527 0.004 0.000 0.308 695 F C -0.273 175.530 175.800 0.006 0.000 1.105 695 F CA -0.734 57.269 58.000 0.005 0.000 0.964 695 F CB 0.974 39.976 39.000 0.003 0.000 1.294 695 F HN 0.758 nan 8.300 nan 0.000 0.442 696 A N 2.785 125.619 122.820 0.022 0.000 2.306 696 A HA 0.780 5.102 4.320 0.003 0.000 0.330 696 A C -0.463 177.181 177.584 0.101 0.000 1.146 696 A CA -1.170 50.831 52.037 -0.061 0.000 0.827 696 A CB 0.853 19.850 19.000 -0.005 0.000 1.178 696 A HN 0.864 nan 8.150 nan 0.000 0.490 697 R N 1.799 122.322 120.500 0.038 0.000 2.408 697 R HA 0.217 4.559 4.340 0.003 0.000 0.308 697 R C -0.545 175.790 176.300 0.058 0.000 1.210 697 R CA -0.021 56.146 56.100 0.112 0.000 1.115 697 R CB 0.358 30.708 30.300 0.083 0.000 1.127 697 R HN 0.777 nan 8.270 nan 0.000 0.523 698 E N 1.121 121.358 120.200 0.062 0.000 2.409 698 E HA 0.027 4.379 4.350 0.003 0.000 0.257 698 E C -0.094 176.478 176.600 -0.046 0.000 1.150 698 E CA -0.332 56.080 56.400 0.021 0.000 0.942 698 E CB 0.683 30.402 29.700 0.032 0.000 0.979 698 E HN 0.461 nan 8.360 nan 0.000 0.447 699 C N 1.741 120.995 119.300 -0.077 0.000 2.605 699 C HA 0.241 4.703 4.460 0.003 0.000 0.404 699 C C 0.326 175.159 174.990 -0.260 0.000 1.284 699 C CA -0.510 58.408 59.018 -0.167 0.000 2.199 699 C CB -0.348 27.323 27.740 -0.115 0.000 2.647 699 C HN 0.503 nan 8.230 nan 0.000 0.604 700 R N 1.466 121.643 120.500 -0.539 0.000 2.532 700 R HA 0.572 4.914 4.340 0.003 0.000 0.295 700 R C 0.265 176.340 176.300 -0.376 0.000 0.968 700 R CA -0.151 55.619 56.100 -0.549 0.000 0.916 700 R CB 1.223 31.032 30.300 -0.819 0.000 1.124 700 R HN 0.954 nan 8.270 nan 0.000 0.463 701 G N 1.360 110.044 108.800 -0.194 0.000 2.462 701 G HA2 0.631 4.593 3.960 0.003 0.000 0.319 701 G HA3 0.631 4.593 3.960 0.003 0.000 0.319 701 G C -0.996 173.920 174.900 0.026 0.000 1.171 701 G CA -0.450 44.618 45.100 -0.053 0.000 0.920 701 G HN 0.449 nan 8.290 nan 0.000 0.499 702 F N -0.977 118.945 119.950 -0.047 0.000 2.588 702 F HA 0.622 5.150 4.527 0.003 0.000 0.314 702 F C -1.381 174.449 175.800 0.050 0.000 1.134 702 F CA -2.162 55.817 58.000 -0.035 0.000 0.961 702 F CB 0.681 39.769 39.000 0.145 0.000 1.239 702 F HN 0.406 nan 8.300 nan 0.000 0.448 703 Y N 3.419 123.911 120.300 0.319 0.000 2.330 703 Y HA 0.543 5.095 4.550 0.003 0.000 0.341 703 Y C 0.191 176.351 175.900 0.434 0.000 1.278 703 Y CA -0.350 57.921 58.100 0.284 0.000 1.453 703 Y CB 0.574 39.116 38.460 0.137 0.000 1.342 703 Y HN 0.704 nan 8.280 nan 0.000 0.590 704 F N -2.528 117.567 119.950 0.243 0.000 2.877 704 F HA 0.740 5.269 4.527 0.004 0.000 0.319 704 F C -1.687 174.183 175.800 0.118 0.000 1.174 704 F CA -1.686 56.429 58.000 0.191 0.000 0.903 704 F CB 1.377 40.471 39.000 0.156 0.000 1.357 704 F HN 0.371 nan 8.300 nan 0.000 0.472 705 E N 0.887 121.188 120.200 0.169 0.000 2.317 705 E HA 0.631 4.983 4.350 0.003 0.000 0.270 705 E C -2.054 174.645 176.600 0.165 0.000 0.885 705 E CA -1.066 55.359 56.400 0.041 0.000 0.760 705 E CB 3.237 32.970 29.700 0.055 0.000 1.227 705 E HN 0.570 nan 8.360 nan 0.000 0.434 706 L N 2.136 123.420 121.223 0.102 0.000 2.346 706 L HA 0.378 4.720 4.340 0.003 0.000 0.276 706 L C -1.275 175.695 176.870 0.166 0.000 1.006 706 L CA -0.443 54.483 54.840 0.144 0.000 0.817 706 L CB 1.691 43.794 42.059 0.072 0.000 1.272 706 L HN 0.434 nan 8.230 nan 0.000 0.421 707 Q N 2.746 122.673 119.800 0.211 0.000 2.309 707 Q HA 0.308 4.650 4.340 0.003 0.000 0.270 707 Q C -1.023 175.061 176.000 0.140 0.000 1.023 707 Q CA -0.364 55.534 55.803 0.158 0.000 0.758 707 Q CB 1.449 30.236 28.738 0.082 0.000 1.247 707 Q HN 0.594 nan 8.270 nan 0.000 0.455 708 E N 3.883 124.120 120.200 0.062 0.000 2.415 708 E HA 0.205 4.557 4.350 0.003 0.000 0.263 708 E C -0.896 175.573 176.600 -0.218 0.000 0.995 708 E CA 0.120 56.344 56.400 -0.294 0.000 0.915 708 E CB 0.479 30.073 29.700 -0.177 0.000 0.951 708 E HN 0.616 nan 8.360 nan 0.000 0.449 709 L N 3.571 124.614 121.223 -0.300 0.000 2.271 709 L HA 0.442 4.784 4.340 0.003 0.000 0.265 709 L C 0.062 176.848 176.870 -0.140 0.000 1.013 709 L CA -1.287 53.463 54.840 -0.151 0.000 0.820 709 L CB 1.517 43.520 42.059 -0.095 0.000 1.352 709 L HN 0.569 nan 8.230 nan 0.000 0.443 710 K N 0.165 120.520 120.400 -0.075 0.000 2.219 710 K HA 0.180 4.501 4.320 0.003 0.000 0.258 710 K C -0.206 176.367 176.600 -0.045 0.000 1.008 710 K CA -0.575 55.679 56.287 -0.056 0.000 0.928 710 K CB 1.049 33.531 32.500 -0.030 0.000 0.983 710 K HN 0.504 nan 8.250 nan 0.000 0.484 711 E N 1.297 121.476 120.200 -0.036 0.000 2.415 711 E HA -0.054 4.298 4.350 0.003 0.000 0.263 711 E C -1.089 175.509 176.600 -0.004 0.000 0.995 711 E CA 0.418 56.807 56.400 -0.018 0.000 0.915 711 E CB 0.518 30.207 29.700 -0.019 0.000 0.951 711 E HN 0.580 nan 8.360 nan 0.000 0.449 712 D N 2.138 122.549 120.400 0.018 0.000 2.752 712 D HA 0.224 4.866 4.640 0.003 0.000 0.313 712 D C -1.415 174.890 176.300 0.007 0.000 1.225 712 D CA -0.609 53.405 54.000 0.023 0.000 0.976 712 D CB 0.946 41.779 40.800 0.055 0.000 1.443 712 D HN 0.312 nan 8.370 nan 0.000 0.515 713 D N 0.262 120.658 120.400 -0.007 0.000 2.389 713 D HA 0.212 4.854 4.640 0.003 0.000 0.247 713 D C -0.653 175.635 176.300 -0.021 0.000 1.128 713 D CA 0.348 54.266 54.000 -0.137 0.000 0.884 713 D CB 0.656 41.378 40.800 -0.130 0.000 1.194 713 D HN 0.281 nan 8.370 nan 0.000 0.441 714 Y N 0.124 120.328 120.300 -0.161 0.000 2.485 714 Y HA 0.610 5.161 4.550 0.002 0.000 0.345 714 Y C -1.497 174.285 175.900 -0.196 0.000 0.998 714 Y CA -1.347 56.742 58.100 -0.018 0.000 1.059 714 Y CB 0.575 39.040 38.460 0.009 0.000 1.234 714 Y HN 0.174 nan 8.280 nan 0.000 0.461 715 Y N 1.154 121.687 120.300 0.389 0.000 2.536 715 Y HA 0.892 5.443 4.550 0.002 0.000 0.347 715 Y C 0.410 176.533 175.900 0.372 0.000 1.000 715 Y CA -1.214 57.073 58.100 0.312 0.000 1.051 715 Y CB 2.471 41.055 38.460 0.208 0.000 1.259 715 Y HN 1.059 nan 8.280 nan 0.000 0.468 716 G N 0.574 109.646 108.800 0.452 0.000 2.682 716 G HA2 0.672 4.634 3.960 0.003 0.000 0.290 716 G HA3 0.672 4.634 3.960 0.003 0.000 0.290 716 G C -1.959 173.103 174.900 0.270 0.000 1.425 716 G CA -1.012 44.348 45.100 0.433 0.000 0.807 716 G HN 0.798 nan 8.290 nan 0.000 0.482 717 I N -1.931 118.774 120.570 0.224 0.000 2.512 717 I HA 0.644 4.816 4.170 0.003 0.000 0.287 717 I C -0.721 175.427 176.117 0.051 0.000 1.069 717 I CA -0.650 60.667 61.300 0.029 0.000 1.056 717 I CB 2.303 40.162 38.000 -0.236 0.000 1.229 717 I HN 0.276 nan 8.210 nan 0.000 0.429 718 T N 7.381 121.964 114.554 0.047 0.000 2.771 718 T HA 0.587 4.939 4.350 0.003 0.000 0.291 718 T C 0.113 174.829 174.700 0.027 0.000 0.954 718 T CA -0.342 61.801 62.100 0.072 0.000 1.045 718 T CB 1.110 70.024 68.868 0.077 0.000 0.917 718 T HN 0.414 nan 8.240 nan 0.000 0.484 719 L N 1.584 122.839 121.223 0.053 0.000 2.400 719 L HA 0.509 4.851 4.340 0.003 0.000 0.264 719 L C 1.042 177.945 176.870 0.054 0.000 1.061 719 L CA -1.052 53.802 54.840 0.023 0.000 0.799 719 L CB 1.109 43.183 42.059 0.025 0.000 1.240 719 L HN 0.546 nan 8.230 nan 0.000 0.461 720 S N 0.101 115.816 115.700 0.024 0.000 2.544 720 S HA -0.059 4.413 4.470 0.003 0.000 0.290 720 S C 0.721 175.368 174.600 0.079 0.000 1.276 720 S CA -0.517 57.705 58.200 0.035 0.000 1.075 720 S CB 0.183 63.386 63.200 0.004 0.000 0.849 720 S HN 0.577 nan 8.310 nan 0.000 0.494 721 D N 2.559 123.027 120.400 0.113 0.000 2.354 721 D HA -0.106 4.536 4.640 0.003 0.000 0.216 721 D C 1.314 177.724 176.300 0.183 0.000 0.970 721 D CA 1.131 55.248 54.000 0.194 0.000 0.905 721 D CB -0.103 40.775 40.800 0.130 0.000 0.903 721 D HN 0.837 nan 8.370 nan 0.000 0.508 722 D N -0.455 119.984 120.400 0.064 0.000 2.340 722 D HA -0.054 4.588 4.640 0.003 0.000 0.220 722 D C 0.828 177.081 176.300 -0.079 0.000 1.039 722 D CA -0.002 54.007 54.000 0.016 0.000 0.866 722 D CB -0.171 40.635 40.800 0.009 0.000 0.913 722 D HN 0.098 nan 8.370 nan 0.000 0.523 723 S N 0.521 116.126 115.700 -0.158 0.000 2.607 723 S HA 0.171 4.643 4.470 0.003 0.000 0.272 723 S C 0.802 175.055 174.600 -0.577 0.000 1.166 723 S CA -0.054 57.995 58.200 -0.251 0.000 1.021 723 S CB 0.904 64.006 63.200 -0.164 0.000 1.113 723 S HN 0.091 nan 8.310 nan 0.000 0.531 724 D N -1.733 118.413 120.400 -0.425 0.000 2.340 724 D HA 0.021 4.663 4.640 0.003 0.000 0.220 724 D C 0.229 176.279 176.300 -0.417 0.000 1.039 724 D CA 0.305 54.057 54.000 -0.413 0.000 0.866 724 D CB -1.302 39.408 40.800 -0.150 0.000 0.913 724 D HN 0.870 nan 8.370 nan 0.000 0.523 725 H N -1.973 117.059 119.070 -0.063 0.000 3.047 725 H HA -0.184 4.373 4.556 0.002 0.000 0.263 725 H C -0.422 174.731 175.328 -0.292 0.000 1.168 725 H CA 1.156 57.104 56.048 -0.167 0.000 1.152 725 H CB -2.245 27.392 29.762 -0.209 0.000 1.278 725 H HN 0.344 nan 8.280 nan 0.000 0.339 726 Q N -0.226 119.532 119.800 -0.069 0.000 2.423 726 Q HA 0.674 5.016 4.340 0.003 0.000 0.278 726 Q C -0.644 175.411 176.000 0.091 0.000 1.097 726 Q CA -0.993 54.775 55.803 -0.058 0.000 0.809 726 Q CB 2.677 31.358 28.738 -0.096 0.000 1.391 726 Q HN 0.222 nan 8.270 nan 0.000 0.428 727 F N -1.397 118.495 119.950 -0.095 0.000 2.711 727 F HA 0.669 5.200 4.527 0.006 0.000 0.313 727 F C -2.154 173.576 175.800 -0.117 0.000 1.141 727 F CA -1.318 56.622 58.000 -0.100 0.000 0.941 727 F CB 0.984 39.922 39.000 -0.103 0.000 1.349 727 F HN 0.309 nan 8.300 nan 0.000 0.464 728 L N 3.164 124.386 121.223 -0.001 0.000 2.307 728 L HA 0.533 4.875 4.340 0.003 0.000 0.284 728 L C -0.168 176.640 176.870 -0.102 0.000 1.023 728 L CA -0.895 53.863 54.840 -0.137 0.000 0.810 728 L CB 1.566 43.598 42.059 -0.046 0.000 1.231 728 L HN 0.609 nan 8.230 nan 0.000 0.423 729 L N 1.685 122.752 121.223 -0.259 0.000 2.475 729 L HA 0.209 4.551 4.340 0.003 0.000 0.250 729 L C 1.652 178.454 176.870 -0.113 0.000 1.224 729 L CA -0.035 54.680 54.840 -0.209 0.000 0.821 729 L CB 0.577 42.442 42.059 -0.322 0.000 1.141 729 L HN 0.819 nan 8.230 nan 0.000 0.494 730 A N 0.946 123.712 122.820 -0.090 0.000 2.019 730 A HA -0.156 4.166 4.320 0.003 0.000 0.219 730 A C 1.423 178.959 177.584 -0.080 0.000 1.164 730 A CA 1.615 53.611 52.037 -0.068 0.000 0.644 730 A CB -0.756 18.209 19.000 -0.058 0.000 0.805 730 A HN 0.894 nan 8.150 nan 0.000 0.449 731 N N -1.051 117.587 118.700 -0.103 0.000 2.313 731 N HA 0.074 4.816 4.740 0.003 0.000 0.207 731 N C 0.287 175.711 175.510 -0.144 0.000 1.141 731 N CA 0.615 53.586 53.050 -0.133 0.000 0.830 731 N CB -0.225 38.175 38.487 -0.145 0.000 1.008 731 N HN 0.593 nan 8.380 nan 0.000 0.481 732 Q N -2.174 117.572 119.800 -0.090 0.000 2.324 732 Q HA -0.141 4.201 4.340 0.003 0.000 0.200 732 Q C -0.824 175.186 176.000 0.016 0.000 0.645 732 Q CA 0.869 56.660 55.803 -0.020 0.000 1.377 732 Q CB -1.844 26.920 28.738 0.044 0.000 1.486 732 Q HN 0.268 nan 8.270 nan 0.000 0.796 733 V N 1.633 121.509 119.914 -0.062 0.000 2.673 733 V HA 0.026 4.147 4.120 0.003 0.000 0.303 733 V C 0.748 176.753 176.094 -0.149 0.000 1.046 733 V CA 0.342 62.625 62.300 -0.028 0.000 1.126 733 V CB 1.265 33.023 31.823 -0.108 0.000 0.934 733 V HN 0.083 nan 8.190 nan 0.000 0.487 734 V N 6.977 126.840 119.914 -0.086 0.000 2.389 734 V HA 0.284 4.406 4.120 0.003 0.000 0.264 734 V C 0.215 176.140 176.094 -0.281 0.000 1.049 734 V CA -0.022 62.167 62.300 -0.185 0.000 0.932 734 V CB 1.014 32.778 31.823 -0.099 0.000 1.011 734 V HN 0.750 nan 8.190 nan 0.000 0.475 735 V N 2.211 121.834 119.914 -0.485 0.000 3.096 735 V HA 0.618 4.740 4.120 0.003 0.000 0.319 735 V C -0.105 175.815 176.094 -0.289 0.000 1.103 735 V CA -0.925 61.122 62.300 -0.422 0.000 1.016 735 V CB 1.915 33.385 31.823 -0.588 0.000 1.090 735 V HN 0.769 nan 8.190 nan 0.000 0.449 736 H N 0.995 120.025 119.070 -0.066 0.000 2.481 736 H HA 0.446 5.004 4.556 0.002 0.000 0.339 736 H C 0.385 175.881 175.328 0.280 0.000 1.131 736 H CA 0.492 56.580 56.048 0.068 0.000 1.301 736 H CB 1.906 31.693 29.762 0.041 0.000 1.476 736 H HN 1.036 nan 8.280 nan 0.000 0.529 737 S N 2.005 117.799 115.700 0.156 0.000 2.566 737 S HA -0.017 4.455 4.470 0.003 0.000 0.280 737 S C -0.039 174.840 174.600 0.466 0.000 1.343 737 S CA -0.383 58.051 58.200 0.390 0.000 1.036 737 S CB 0.244 63.565 63.200 0.201 0.000 0.866 737 S HN 0.605 nan 8.310 nan 0.000 0.526 738 S N 3.552 119.468 115.700 0.360 0.000 3.483 738 S HA 0.405 4.877 4.470 0.003 0.000 0.274 738 S C 0.468 175.166 174.600 0.162 0.000 1.289 738 S CA -0.364 57.975 58.200 0.231 0.000 0.938 738 S CB -0.215 63.115 63.200 0.217 0.000 1.453 738 S HN 0.839 nan 8.310 nan 0.000 0.494 739 G N 1.283 110.179 108.800 0.160 0.000 2.412 739 G HA2 0.490 4.452 3.960 0.003 0.000 0.318 739 G HA3 0.490 4.452 3.960 0.003 0.000 0.318 739 G C -0.615 174.320 174.900 0.058 0.000 1.146 739 G CA -0.646 44.520 45.100 0.110 0.000 0.882 739 G HN 0.526 nan 8.290 nan 0.000 0.501 740 E N -0.215 120.017 120.200 0.054 0.000 2.343 740 E HA 0.409 4.761 4.350 0.003 0.000 0.269 740 E C 0.312 176.935 176.600 0.039 0.000 1.047 740 E CA -0.561 55.871 56.400 0.053 0.000 0.874 740 E CB 0.883 30.618 29.700 0.058 0.000 1.033 740 E HN 0.405 nan 8.360 nan 0.000 0.409 741 R N 0.000 120.534 120.500 0.056 0.000 2.786 741 R HA 0.000 4.342 4.340 0.003 0.000 0.208 741 R CA 0.000 56.110 56.100 0.017 0.000 0.921 741 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 741 R HN 0.000 nan 8.270 nan 0.000 0.535