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 1mos_1_A DATA FIRST_RESID 242 DATA SEQUENCE AGDKGIYRHY MQKEIYEQPN AIKNTLTGRI SHGQVDLSEL GPNADELLSK DATA SEQUENCE VEHIQILACG TSYNSGMVSR YWFESLAGIP CDVEIASEFR YRKSAVRRNS DATA SEQUENCE LMITLSQSGE TADTLAGLRL SKELGYLGSL AICNVPGSSL VRESDLALMT DATA SEQUENCE NAGTEIGVAS TKAFTTQLTV LLMLVAKLSR LKGLDASIEH DIVHGLQALP DATA SEQUENCE SRIEQMLSQD KRIEALAEDF SDKHHALFLG RGDQYPIALE GALKLKEISY DATA SEQUENCE IHAEAYAAGE LKHGPLALID ADMPVIVVAP NNELLEKLKS NIEEVRARGG DATA SEQUENCE QLYVFADQDA GFVSSDNMHI IEMPHVEEVI APIFYTVPLQ LLAYHVALIK DATA SEQUENCE GTDVDQPRNL AKSVTVE 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 242 A HA 0.000 nan 4.320 nan 0.000 0.244 242 A C 0.000 177.601 177.584 0.028 0.000 1.274 242 A CA 0.000 51.995 52.037 -0.071 0.000 0.836 242 A CB 0.000 18.832 19.000 -0.279 0.000 0.831 243 G N -0.319 108.588 108.800 0.177 0.000 2.335 243 G HA2 0.422 4.397 3.960 0.025 0.000 0.592 243 G HA3 0.422 4.397 3.960 0.025 0.000 0.592 243 G C -1.669 173.393 174.900 0.269 0.000 1.442 243 G CA -0.037 45.196 45.100 0.221 0.000 0.976 243 G HN 0.595 nan 8.290 nan 0.000 0.652 244 D N -0.083 120.404 120.400 0.146 0.000 2.383 244 D HA 0.290 4.944 4.640 0.025 0.000 0.252 244 D C 1.342 177.655 176.300 0.022 0.000 1.166 244 D CA -0.105 53.936 54.000 0.068 0.000 0.879 244 D CB 1.131 41.959 40.800 0.047 0.000 1.164 244 D HN 0.404 nan 8.370 nan 0.000 0.462 245 K N 2.240 122.581 120.400 -0.099 0.000 2.400 245 K HA 0.149 4.483 4.320 0.025 0.000 0.194 245 K C 1.357 177.953 176.600 -0.007 0.000 1.033 245 K CA 0.361 56.549 56.287 -0.165 0.000 1.021 245 K CB 0.072 32.366 32.500 -0.343 0.000 0.808 245 K HN 0.722 nan 8.250 nan 0.000 0.505 246 G N 2.144 110.928 108.800 -0.027 0.000 2.596 246 G HA2 -0.378 3.596 3.960 0.025 0.000 0.304 246 G HA3 -0.378 3.596 3.960 0.025 0.000 0.304 246 G C 0.808 175.627 174.900 -0.135 0.000 1.189 246 G CA 0.558 45.629 45.100 -0.048 0.000 0.986 246 G HN 0.359 nan 8.290 nan 0.000 0.548 247 I N -1.733 118.667 120.570 -0.284 0.000 3.603 247 I HA 0.439 4.624 4.170 0.025 0.000 0.297 247 I C 0.978 176.817 176.117 -0.464 0.000 1.269 247 I CA -0.292 60.768 61.300 -0.400 0.000 1.361 247 I CB -0.128 37.553 38.000 -0.532 0.000 1.063 247 I HN 0.268 nan 8.210 nan 0.000 0.448 248 Y N 1.518 121.714 120.300 -0.174 0.000 2.326 248 Y HA 0.284 4.849 4.550 0.024 0.000 0.333 248 Y C 1.818 177.597 175.900 -0.202 0.000 1.240 248 Y CA -0.287 57.695 58.100 -0.198 0.000 1.365 248 Y CB 0.491 38.833 38.460 -0.197 0.000 1.289 248 Y HN -0.064 nan 8.280 nan 0.000 0.548 249 R N 0.102 120.580 120.500 -0.037 0.000 2.119 249 R HA 0.021 4.376 4.340 0.025 0.000 0.222 249 R C -0.625 175.439 176.300 -0.394 0.000 1.088 249 R CA 0.864 56.822 56.100 -0.236 0.000 0.984 249 R CB 0.117 30.255 30.300 -0.271 0.000 0.884 249 R HN 0.837 nan 8.270 nan 0.000 0.447 250 H N -2.697 116.391 119.070 0.031 0.000 2.821 250 H HA 0.165 4.736 4.556 0.025 0.000 0.373 250 H C -0.379 174.902 175.328 -0.078 0.000 1.165 250 H CA -0.836 55.220 56.048 0.013 0.000 1.154 250 H CB 1.344 31.211 29.762 0.175 0.000 1.765 250 H HN -0.108 nan 8.280 nan 0.000 0.549 251 Y N 0.332 120.728 120.300 0.159 0.000 2.165 251 Y HA -0.281 4.284 4.550 0.024 0.000 0.286 251 Y C 2.660 178.554 175.900 -0.010 0.000 1.155 251 Y CA 1.424 59.555 58.100 0.052 0.000 1.164 251 Y CB -0.123 38.365 38.460 0.047 0.000 0.978 251 Y HN 0.616 nan 8.280 nan 0.000 0.513 252 M N -0.101 119.598 119.600 0.166 0.000 2.080 252 M HA -0.341 4.154 4.480 0.025 0.000 0.260 252 M C 2.425 178.637 176.300 -0.146 0.000 1.068 252 M CA 1.911 57.224 55.300 0.022 0.000 1.109 252 M CB -0.265 32.359 32.600 0.040 0.000 1.342 252 M HN 0.375 nan 8.290 nan 0.000 0.405 253 Q N 0.372 120.018 119.800 -0.255 0.000 2.061 253 Q HA -0.284 4.071 4.340 0.025 0.000 0.204 253 Q C 1.992 177.750 176.000 -0.403 0.000 0.984 253 Q CA 2.215 57.729 55.803 -0.481 0.000 0.846 253 Q CB -0.200 28.261 28.738 -0.463 0.000 0.902 253 Q HN 0.502 nan 8.270 nan 0.000 0.421 254 K N 0.331 120.412 120.400 -0.532 0.000 2.044 254 K HA -0.239 4.096 4.320 0.025 0.000 0.210 254 K C 1.703 178.046 176.600 -0.429 0.000 1.049 254 K CA 2.063 57.825 56.287 -0.876 0.000 0.927 254 K CB -0.051 32.211 32.500 -0.396 0.000 0.713 254 K HN 0.254 nan 8.250 nan 0.000 0.443 255 E N 0.281 120.365 120.200 -0.194 0.000 2.204 255 E HA -0.114 4.251 4.350 0.025 0.000 0.194 255 E C 1.974 178.507 176.600 -0.111 0.000 0.989 255 E CA 1.097 57.438 56.400 -0.099 0.000 0.824 255 E CB 0.007 29.689 29.700 -0.029 0.000 0.756 255 E HN 0.383 nan 8.360 nan 0.000 0.477 256 I N -0.245 120.236 120.570 -0.148 0.000 2.286 256 I HA -0.237 3.948 4.170 0.025 0.000 0.245 256 I C 1.530 177.522 176.117 -0.209 0.000 1.104 256 I CA 0.991 62.190 61.300 -0.170 0.000 1.397 256 I CB -0.047 37.825 38.000 -0.214 0.000 1.072 256 I HN 0.136 nan 8.210 nan 0.000 0.417 257 Y N 0.910 121.041 120.300 -0.281 0.000 2.509 257 Y HA -0.112 4.452 4.550 0.024 0.000 0.293 257 Y C 2.156 177.978 175.900 -0.130 0.000 1.133 257 Y CA 0.838 58.821 58.100 -0.195 0.000 1.283 257 Y CB -0.232 38.082 38.460 -0.243 0.000 1.001 257 Y HN 0.202 nan 8.280 nan 0.000 0.555 258 E N -0.482 119.696 120.200 -0.037 0.000 2.481 258 E HA -0.127 4.238 4.350 0.025 0.000 0.195 258 E C 1.689 178.281 176.600 -0.014 0.000 1.047 258 E CA 0.057 56.450 56.400 -0.011 0.000 0.867 258 E CB 0.025 29.711 29.700 -0.023 0.000 0.858 258 E HN 0.602 nan 8.360 nan 0.000 0.513 259 Q N 0.347 120.121 119.800 -0.044 0.000 2.062 259 Q HA -0.184 4.171 4.340 0.025 0.000 0.209 259 Q C -0.694 175.297 176.000 -0.014 0.000 0.996 259 Q CA 1.855 57.638 55.803 -0.035 0.000 0.859 259 Q CB -0.980 27.724 28.738 -0.057 0.000 0.920 259 Q HN 0.263 nan 8.270 nan 0.000 0.415 260 P HA -0.153 nan 4.420 nan 0.000 0.214 260 P C 0.612 177.921 177.300 0.014 0.000 1.163 260 P CA 1.345 64.450 63.100 0.008 0.000 0.889 260 P CB -0.031 31.679 31.700 0.017 0.000 0.790 261 N N -0.905 117.807 118.700 0.020 0.000 2.166 261 N HA -0.101 4.654 4.740 0.025 0.000 0.186 261 N C 1.689 177.208 175.510 0.015 0.000 1.019 261 N CA 1.471 54.534 53.050 0.022 0.000 0.856 261 N CB -1.086 37.421 38.487 0.032 0.000 0.993 261 N HN 0.046 nan 8.380 nan 0.000 0.426 262 A N 1.047 123.873 122.820 0.010 0.000 1.858 262 A HA -0.067 4.268 4.320 0.025 0.000 0.216 262 A C 2.262 179.847 177.584 0.002 0.000 1.190 262 A CA 1.011 53.052 52.037 0.006 0.000 0.617 262 A CB -0.740 18.262 19.000 0.003 0.000 0.827 262 A HN 0.234 nan 8.150 nan 0.000 0.443 263 I N -0.659 119.911 120.570 0.001 0.000 2.361 263 I HA -0.260 3.925 4.170 0.025 0.000 0.251 263 I C 2.524 178.639 176.117 -0.003 0.000 1.133 263 I CA 1.330 62.628 61.300 -0.004 0.000 1.413 263 I CB -0.265 37.734 38.000 -0.001 0.000 1.073 263 I HN 0.311 nan 8.210 nan 0.000 0.424 264 K N 0.631 121.033 120.400 0.003 0.000 2.002 264 K HA -0.219 4.116 4.320 0.025 0.000 0.209 264 K C 1.955 178.556 176.600 0.002 0.000 1.048 264 K CA 1.800 58.089 56.287 0.004 0.000 0.930 264 K CB -0.293 32.213 32.500 0.010 0.000 0.714 264 K HN 0.167 nan 8.250 nan 0.000 0.438 265 N N 0.204 118.907 118.700 0.005 0.000 2.149 265 N HA -0.125 4.630 4.740 0.025 0.000 0.188 265 N C 1.399 176.909 175.510 -0.000 0.000 1.019 265 N CA 1.762 54.815 53.050 0.004 0.000 0.857 265 N CB -0.162 38.330 38.487 0.008 0.000 0.997 265 N HN 0.089 nan 8.380 nan 0.000 0.426 266 T N 0.062 114.614 114.554 -0.004 0.000 2.915 266 T HA 0.006 4.371 4.350 0.025 0.000 0.269 266 T C 1.722 176.414 174.700 -0.014 0.000 1.071 266 T CA 0.625 62.720 62.100 -0.009 0.000 1.132 266 T CB -0.036 68.824 68.868 -0.013 0.000 0.878 266 T HN 0.192 nan 8.240 nan 0.000 0.479 267 L N 0.564 121.779 121.223 -0.014 0.000 2.341 267 L HA 0.078 4.432 4.340 0.025 0.000 0.214 267 L C 1.097 177.960 176.870 -0.012 0.000 1.115 267 L CA 0.290 55.118 54.840 -0.019 0.000 0.820 267 L CB -0.673 41.374 42.059 -0.020 0.000 0.944 267 L HN 0.086 nan 8.230 nan 0.000 0.452 268 T N 0.608 115.159 114.554 -0.006 0.000 2.905 268 T HA 0.168 4.533 4.350 0.025 0.000 0.299 268 T C 1.251 175.950 174.700 -0.002 0.000 1.024 268 T CA 1.032 63.132 62.100 -0.001 0.000 1.151 268 T CB 0.695 69.565 68.868 0.002 0.000 0.987 268 T HN 0.605 nan 8.240 nan 0.000 0.535 269 G N 3.528 112.328 108.800 0.001 0.000 2.257 269 G HA2 -0.344 3.630 3.960 0.025 0.000 0.267 269 G HA3 -0.344 3.630 3.960 0.025 0.000 0.267 269 G C 0.990 175.889 174.900 -0.001 0.000 0.984 269 G CA 0.526 45.627 45.100 0.002 0.000 0.626 269 G HN 0.706 nan 8.290 nan 0.000 0.540 270 R N -0.517 119.979 120.500 -0.007 0.000 2.362 270 R HA 0.352 4.707 4.340 0.025 0.000 0.227 270 R C 0.293 176.583 176.300 -0.017 0.000 0.905 270 R CA 0.069 56.161 56.100 -0.013 0.000 1.067 270 R CB 0.666 30.955 30.300 -0.019 0.000 1.078 270 R HN 0.350 nan 8.270 nan 0.000 0.516 271 I N 1.492 122.055 120.570 -0.012 0.000 2.382 271 I HA 0.146 4.331 4.170 0.025 0.000 0.286 271 I C -0.150 175.972 176.117 0.008 0.000 1.002 271 I CA -0.327 60.965 61.300 -0.014 0.000 1.135 271 I CB 1.594 39.580 38.000 -0.022 0.000 1.288 271 I HN -0.116 nan 8.210 nan 0.000 0.448 272 S N 6.816 122.529 115.700 0.023 0.000 2.707 272 S HA 0.316 4.801 4.470 0.025 0.000 0.312 272 S C 0.168 174.845 174.600 0.127 0.000 1.116 272 S CA -0.280 57.956 58.200 0.060 0.000 1.078 272 S CB 0.442 63.670 63.200 0.047 0.000 0.997 272 S HN 0.809 nan 8.310 nan 0.000 0.477 273 H N 3.154 122.229 119.070 0.008 0.000 2.677 273 H HA -0.212 4.359 4.556 0.025 0.000 0.321 273 H C 1.085 176.432 175.328 0.032 0.000 1.171 273 H CA 1.461 57.520 56.048 0.019 0.000 1.139 273 H CB -1.218 28.554 29.762 0.017 0.000 1.515 273 H HN 1.971 nan 8.280 nan 0.000 0.423 274 G N 0.876 109.631 108.800 -0.076 0.000 2.166 274 G HA2 -0.315 3.660 3.960 0.025 0.000 0.260 274 G HA3 -0.315 3.660 3.960 0.025 0.000 0.260 274 G C 0.010 174.900 174.900 -0.017 0.000 0.986 274 G CA 0.913 45.975 45.100 -0.063 0.000 0.683 274 G HN 0.683 nan 8.290 nan 0.000 0.527 275 Q N -1.404 118.392 119.800 -0.007 0.000 2.451 275 Q HA 0.617 4.972 4.340 0.025 0.000 0.281 275 Q C -0.138 175.837 176.000 -0.042 0.000 1.099 275 Q CA -1.053 54.726 55.803 -0.040 0.000 0.806 275 Q CB 2.857 31.586 28.738 -0.015 0.000 1.419 275 Q HN 0.145 nan 8.270 nan 0.000 0.427 276 V N 1.859 121.732 119.914 -0.069 0.000 2.521 276 V HA 0.045 4.180 4.120 0.025 0.000 0.286 276 V C -0.418 175.657 176.094 -0.032 0.000 1.034 276 V CA 0.250 62.516 62.300 -0.057 0.000 1.045 276 V CB 0.824 32.602 31.823 -0.075 0.000 0.974 276 V HN 0.646 nan 8.190 nan 0.000 0.480 277 D N 5.029 125.417 120.400 -0.021 0.000 2.472 277 D HA 0.299 4.953 4.640 0.025 0.000 0.234 277 D C 0.301 176.595 176.300 -0.009 0.000 1.088 277 D CA -0.267 53.727 54.000 -0.010 0.000 0.882 277 D CB 0.923 41.723 40.800 -0.000 0.000 1.037 277 D HN 0.442 nan 8.370 nan 0.000 0.520 278 L N 2.659 123.877 121.223 -0.009 0.000 2.728 278 L HA 0.063 4.417 4.340 0.025 0.000 0.235 278 L C 1.980 178.849 176.870 -0.002 0.000 1.197 278 L CA -0.070 54.767 54.840 -0.005 0.000 0.992 278 L CB -0.107 41.950 42.059 -0.003 0.000 1.263 278 L HN 0.329 nan 8.230 nan 0.000 0.484 279 S N -0.434 115.265 115.700 -0.002 0.000 2.488 279 S HA -0.237 4.248 4.470 0.025 0.000 0.246 279 S C 1.599 176.199 174.600 0.000 0.000 0.992 279 S CA 1.293 59.492 58.200 -0.001 0.000 0.963 279 S CB -0.339 62.861 63.200 -0.000 0.000 0.754 279 S HN 0.738 nan 8.310 nan 0.000 0.519 280 E N 1.222 121.422 120.200 -0.000 0.000 2.409 280 E HA -0.068 4.297 4.350 0.025 0.000 0.198 280 E C 1.730 178.330 176.600 0.001 0.000 1.024 280 E CA 0.754 57.154 56.400 0.000 0.000 0.861 280 E CB -0.541 29.160 29.700 0.000 0.000 0.788 280 E HN 0.594 nan 8.360 nan 0.000 0.521 281 L N 0.581 121.805 121.223 0.001 0.000 2.492 281 L HA 0.168 4.523 4.340 0.025 0.000 0.223 281 L C 1.112 177.983 176.870 0.002 0.000 1.132 281 L CA 0.512 55.353 54.840 0.002 0.000 0.850 281 L CB -0.397 41.664 42.059 0.003 0.000 0.966 281 L HN 0.391 nan 8.230 nan 0.000 0.454 282 G N -0.129 108.672 108.800 0.002 0.000 2.603 282 G HA2 -0.145 3.829 3.960 0.025 0.000 0.686 282 G HA3 -0.145 3.829 3.960 0.025 0.000 0.686 282 G C -2.298 172.603 174.900 0.002 0.000 1.286 282 G CA -0.406 44.694 45.100 0.001 0.000 0.871 282 G HN -0.074 nan 8.290 nan 0.000 0.568 283 P HA -0.002 nan 4.420 nan 0.000 0.221 283 P C 1.050 178.351 177.300 0.002 0.000 1.150 283 P CA 1.388 64.489 63.100 0.001 0.000 0.800 283 P CB -0.071 31.630 31.700 0.001 0.000 0.787 284 N N -0.522 118.180 118.700 0.003 0.000 2.299 284 N HA 0.163 4.918 4.740 0.025 0.000 0.187 284 N C 1.722 177.235 175.510 0.004 0.000 1.099 284 N CA 0.373 53.425 53.050 0.004 0.000 0.867 284 N CB -0.224 38.265 38.487 0.004 0.000 0.974 284 N HN -0.014 nan 8.380 nan 0.000 0.477 285 A N 1.609 124.432 122.820 0.004 0.000 1.884 285 A HA -0.260 4.075 4.320 0.025 0.000 0.219 285 A C 1.570 179.158 177.584 0.006 0.000 1.197 285 A CA 2.028 54.068 52.037 0.005 0.000 0.637 285 A CB -0.610 18.393 19.000 0.005 0.000 0.827 285 A HN 0.130 nan 8.150 nan 0.000 0.450 286 D N -0.603 119.800 120.400 0.005 0.000 2.182 286 D HA -0.097 4.558 4.640 0.025 0.000 0.201 286 D C 1.949 178.253 176.300 0.006 0.000 0.986 286 D CA 1.320 55.323 54.000 0.005 0.000 0.847 286 D CB -0.243 40.559 40.800 0.003 0.000 0.942 286 D HN 0.682 nan 8.370 nan 0.000 0.467 287 E N -0.285 119.918 120.200 0.005 0.000 2.031 287 E HA -0.160 4.205 4.350 0.025 0.000 0.193 287 E C 1.944 178.548 176.600 0.007 0.000 0.994 287 E CA 0.424 56.827 56.400 0.006 0.000 0.800 287 E CB -0.106 29.598 29.700 0.005 0.000 0.752 287 E HN 0.143 nan 8.360 nan 0.000 0.447 288 L N 1.366 122.594 121.223 0.008 0.000 1.955 288 L HA -0.210 4.145 4.340 0.025 0.000 0.213 288 L C 2.172 179.049 176.870 0.011 0.000 1.072 288 L CA 1.685 56.532 54.840 0.011 0.000 0.755 288 L CB -0.774 41.292 42.059 0.012 0.000 0.888 288 L HN 0.136 nan 8.230 nan 0.000 0.432 289 L N -0.497 120.732 121.223 0.011 0.000 2.051 289 L HA -0.286 4.069 4.340 0.025 0.000 0.214 289 L C 2.381 179.258 176.870 0.012 0.000 1.076 289 L CA 1.716 56.563 54.840 0.012 0.000 0.758 289 L CB -1.043 41.025 42.059 0.015 0.000 0.890 289 L HN 0.372 nan 8.230 nan 0.000 0.433 290 S N -0.520 115.186 115.700 0.011 0.000 2.442 290 S HA -0.106 4.379 4.470 0.025 0.000 0.236 290 S C 1.738 176.345 174.600 0.010 0.000 1.007 290 S CA 0.871 59.077 58.200 0.010 0.000 0.965 290 S CB -0.179 63.026 63.200 0.008 0.000 0.773 290 S HN 0.441 nan 8.310 nan 0.000 0.504 291 K N 1.240 121.646 120.400 0.010 0.000 2.228 291 K HA 0.120 4.455 4.320 0.025 0.000 0.202 291 K C 0.367 176.974 176.600 0.012 0.000 1.051 291 K CA 0.221 56.514 56.287 0.010 0.000 0.960 291 K CB -0.352 32.154 32.500 0.010 0.000 0.743 291 K HN 0.227 nan 8.250 nan 0.000 0.458 292 V N 3.228 123.150 119.914 0.013 0.000 2.584 292 V HA -0.099 4.036 4.120 0.025 0.000 0.303 292 V C 1.083 177.187 176.094 0.016 0.000 1.035 292 V CA 1.015 63.324 62.300 0.013 0.000 1.172 292 V CB 0.282 32.103 31.823 -0.003 0.000 0.896 292 V HN 0.321 nan 8.190 nan 0.000 0.486 293 E N 2.313 122.532 120.200 0.032 0.000 2.539 293 E HA 0.187 4.552 4.350 0.025 0.000 0.215 293 E C 0.187 176.837 176.600 0.084 0.000 0.965 293 E CA -0.085 56.341 56.400 0.042 0.000 1.019 293 E CB 0.796 30.519 29.700 0.038 0.000 1.059 293 E HN 0.792 nan 8.360 nan 0.000 0.496 294 H N 0.023 119.068 119.070 -0.041 0.000 3.079 294 H HA 0.418 4.988 4.556 0.025 0.000 0.356 294 H C -1.740 173.539 175.328 -0.081 0.000 1.221 294 H CA -0.564 55.453 56.048 -0.051 0.000 1.185 294 H CB 1.267 31.008 29.762 -0.034 0.000 1.882 294 H HN -0.067 nan 8.280 nan 0.000 0.543 295 I N 3.131 123.284 120.570 -0.694 0.000 2.509 295 I HA 0.152 4.337 4.170 0.025 0.000 0.293 295 I C -0.664 175.182 176.117 -0.452 0.000 1.020 295 I CA -0.699 60.327 61.300 -0.457 0.000 1.088 295 I CB 2.177 39.773 38.000 -0.673 0.000 1.267 295 I HN 0.435 nan 8.210 nan 0.000 0.430 296 Q N 6.670 126.411 119.800 -0.098 0.000 2.330 296 Q HA 0.635 4.990 4.340 0.025 0.000 0.269 296 Q C -1.676 174.238 176.000 -0.143 0.000 1.022 296 Q CA -0.249 55.554 55.803 -0.000 0.000 0.796 296 Q CB 1.649 30.504 28.738 0.196 0.000 1.271 296 Q HN 0.529 nan 8.270 nan 0.000 0.450 297 I N 5.018 125.508 120.570 -0.133 0.000 2.509 297 I HA 0.477 4.662 4.170 0.025 0.000 0.293 297 I C -0.791 175.256 176.117 -0.117 0.000 1.020 297 I CA -0.998 60.227 61.300 -0.127 0.000 1.088 297 I CB 1.566 39.521 38.000 -0.074 0.000 1.267 297 I HN 0.517 nan 8.210 nan 0.000 0.430 298 L N 5.419 126.560 121.223 -0.137 0.000 2.381 298 L HA 0.956 5.311 4.340 0.025 0.000 0.268 298 L C -0.313 176.545 176.870 -0.019 0.000 0.997 298 L CA -0.440 54.335 54.840 -0.108 0.000 0.818 298 L CB 2.004 43.919 42.059 -0.241 0.000 1.310 298 L HN 0.813 nan 8.230 nan 0.000 0.416 299 A N 1.341 124.196 122.820 0.059 0.000 2.456 299 A HA 0.769 5.104 4.320 0.025 0.000 0.294 299 A C -1.702 175.936 177.584 0.091 0.000 1.057 299 A CA -0.519 51.563 52.037 0.075 0.000 0.623 299 A CB 0.997 20.066 19.000 0.115 0.000 1.338 299 A HN 0.652 nan 8.150 nan 0.000 0.464 300 C N -0.794 118.549 119.300 0.072 0.000 2.848 300 C HA 0.940 5.415 4.460 0.025 0.000 0.317 300 C C 1.480 176.514 174.990 0.073 0.000 1.260 300 C CA 0.439 59.476 59.018 0.033 0.000 1.656 300 C CB 0.777 28.520 27.740 0.006 0.000 2.174 300 C HN 2.729 nan 8.230 nan 0.000 0.479 301 G N 1.704 110.528 108.800 0.039 0.000 2.634 301 G HA2 -0.316 3.659 3.960 0.025 0.000 0.309 301 G HA3 -0.316 3.659 3.960 0.025 0.000 0.309 301 G C 0.909 175.856 174.900 0.078 0.000 1.265 301 G CA 0.993 46.116 45.100 0.038 0.000 0.998 301 G HN 0.816 nan 8.290 nan 0.000 0.551 302 T N 0.918 115.488 114.554 0.028 0.000 2.788 302 T HA -0.010 4.355 4.350 0.025 0.000 0.268 302 T C 2.778 177.577 174.700 0.164 0.000 1.044 302 T CA 2.148 64.250 62.100 0.003 0.000 1.139 302 T CB -0.402 68.418 68.868 -0.080 0.000 0.867 302 T HN 0.523 nan 8.240 nan 0.000 0.454 303 S N 0.458 116.252 115.700 0.156 0.000 2.419 303 S HA -0.102 4.383 4.470 0.025 0.000 0.233 303 S C 1.641 176.343 174.600 0.170 0.000 1.016 303 S CA 0.805 59.103 58.200 0.164 0.000 0.974 303 S CB -0.403 62.861 63.200 0.105 0.000 0.786 303 S HN 0.674 nan 8.310 nan 0.000 0.492 304 Y N 2.973 123.301 120.300 0.046 0.000 2.314 304 Y HA -0.032 4.532 4.550 0.024 0.000 0.293 304 Y C 1.848 177.775 175.900 0.045 0.000 1.129 304 Y CA 1.086 59.204 58.100 0.029 0.000 1.201 304 Y CB -0.423 38.043 38.460 0.010 0.000 0.999 304 Y HN 0.148 nan 8.280 nan 0.000 0.541 305 N N 0.150 118.888 118.700 0.064 0.000 2.142 305 N HA -0.179 4.576 4.740 0.025 0.000 0.186 305 N C 2.150 177.714 175.510 0.089 0.000 1.023 305 N CA 1.735 54.777 53.050 -0.013 0.000 0.852 305 N CB -0.733 37.763 38.487 0.015 0.000 0.998 305 N HN 0.559 nan 8.380 nan 0.000 0.424 306 S N -0.147 115.712 115.700 0.265 0.000 2.382 306 S HA -0.061 4.424 4.470 0.025 0.000 0.228 306 S C 2.187 176.723 174.600 -0.108 0.000 1.027 306 S CA 1.306 59.492 58.200 -0.023 0.000 0.991 306 S CB -1.040 62.057 63.200 -0.172 0.000 0.823 306 S HN 0.339 nan 8.310 nan 0.000 0.469 307 G N 1.970 110.723 108.800 -0.079 0.000 2.418 307 G HA2 -0.118 3.857 3.960 0.025 0.000 0.217 307 G HA3 -0.118 3.857 3.960 0.025 0.000 0.217 307 G C 1.531 176.340 174.900 -0.152 0.000 1.158 307 G CA 1.130 46.178 45.100 -0.088 0.000 0.771 307 G HN 0.407 nan 8.290 nan 0.000 0.545 308 M N 0.356 119.785 119.600 -0.284 0.000 2.159 308 M HA -0.044 4.451 4.480 0.025 0.000 0.263 308 M C 2.746 178.990 176.300 -0.094 0.000 1.063 308 M CA 0.810 55.962 55.300 -0.246 0.000 1.110 308 M CB -0.957 31.421 32.600 -0.371 0.000 1.374 308 M HN 0.130 nan 8.290 nan 0.000 0.411 309 V N 0.796 120.594 119.914 -0.193 0.000 2.237 309 V HA -0.275 3.860 4.120 0.025 0.000 0.245 309 V C 2.652 178.432 176.094 -0.524 0.000 1.046 309 V CA 2.247 64.320 62.300 -0.379 0.000 1.007 309 V CB -1.210 30.247 31.823 -0.610 0.000 0.638 309 V HN 0.624 nan 8.190 nan 0.000 0.445 310 S N 0.994 116.431 115.700 -0.438 0.000 2.423 310 S HA -0.349 4.136 4.470 0.025 0.000 0.238 310 S C 2.098 176.743 174.600 0.074 0.000 1.028 310 S CA 2.113 60.212 58.200 -0.168 0.000 1.000 310 S CB -0.740 62.535 63.200 0.124 0.000 0.797 310 S HN 0.642 nan 8.310 nan 0.000 0.487 311 R N -0.230 120.305 120.500 0.060 0.000 2.096 311 R HA -0.129 4.226 4.340 0.025 0.000 0.235 311 R C 1.877 178.184 176.300 0.011 0.000 1.127 311 R CA 1.717 57.856 56.100 0.066 0.000 0.968 311 R CB -0.557 29.669 30.300 -0.124 0.000 0.861 311 R HN 0.580 nan 8.270 nan 0.000 0.440 312 Y N -0.811 119.439 120.300 -0.083 0.000 2.293 312 Y HA -0.211 4.354 4.550 0.024 0.000 0.291 312 Y C 2.122 178.058 175.900 0.059 0.000 1.137 312 Y CA 1.041 59.109 58.100 -0.053 0.000 1.202 312 Y CB -0.278 38.098 38.460 -0.140 0.000 0.990 312 Y HN 0.151 nan 8.280 nan 0.000 0.537 313 W N -1.019 120.327 121.300 0.077 0.000 2.378 313 W HA -0.135 4.540 4.660 0.025 0.000 0.313 313 W C 2.091 178.544 176.519 -0.109 0.000 1.197 313 W CA 0.747 58.042 57.345 -0.084 0.000 1.304 313 W CB -1.589 27.721 29.460 -0.249 0.000 1.148 313 W HN 0.069 nan 8.180 nan 0.000 0.494 314 F N 1.084 121.169 119.950 0.225 0.000 2.126 314 F HA -0.221 4.321 4.527 0.024 0.000 0.299 314 F C 2.341 178.175 175.800 0.056 0.000 1.096 314 F CA 1.874 59.931 58.000 0.096 0.000 1.255 314 F CB -0.956 38.058 39.000 0.024 0.000 0.997 314 F HN -0.021 nan 8.300 nan 0.000 0.479 315 E N -0.431 119.904 120.200 0.225 0.000 2.076 315 E HA -0.125 4.240 4.350 0.025 0.000 0.190 315 E C 2.335 179.004 176.600 0.115 0.000 0.979 315 E CA 1.532 58.006 56.400 0.125 0.000 0.807 315 E CB -0.367 29.366 29.700 0.055 0.000 0.761 315 E HN 0.433 nan 8.360 nan 0.000 0.454 316 S N 0.680 116.463 115.700 0.140 0.000 2.425 316 S HA 0.017 4.502 4.470 0.025 0.000 0.225 316 S C 2.084 176.743 174.600 0.099 0.000 1.024 316 S CA 0.405 58.680 58.200 0.125 0.000 0.951 316 S CB -0.211 63.086 63.200 0.161 0.000 0.796 316 S HN 0.104 nan 8.310 nan 0.000 0.498 317 L N 0.467 121.749 121.223 0.097 0.000 2.269 317 L HA 0.415 4.770 4.340 0.025 0.000 0.200 317 L C 2.736 179.630 176.870 0.039 0.000 1.069 317 L CA 0.868 55.735 54.840 0.046 0.000 0.804 317 L CB -0.500 41.557 42.059 -0.004 0.000 0.987 317 L HN 0.416 nan 8.230 nan 0.000 0.468 318 A N -0.232 122.631 122.820 0.073 0.000 2.275 318 A HA 0.352 4.687 4.320 0.025 0.000 0.212 318 A C 1.682 179.317 177.584 0.084 0.000 1.201 318 A CA 0.608 52.694 52.037 0.083 0.000 0.843 318 A CB -0.317 18.766 19.000 0.139 0.000 0.873 318 A HN 0.498 nan 8.150 nan 0.000 0.492 319 G N -0.407 108.444 108.800 0.084 0.000 2.187 319 G HA2 -0.252 3.723 3.960 0.025 0.000 0.261 319 G HA3 -0.252 3.723 3.960 0.025 0.000 0.261 319 G C 0.071 175.010 174.900 0.063 0.000 1.000 319 G CA 0.640 45.780 45.100 0.066 0.000 0.718 319 G HN 0.521 nan 8.290 nan 0.000 0.519 320 I N 1.039 121.659 120.570 0.084 0.000 2.321 320 I HA 0.265 4.450 4.170 0.025 0.000 0.291 320 I C -2.014 174.102 176.117 -0.002 0.000 0.998 320 I CA -2.518 58.808 61.300 0.043 0.000 1.227 320 I CB 1.704 39.730 38.000 0.042 0.000 1.368 320 I HN -0.182 nan 8.210 nan 0.000 0.466 321 P HA -0.086 nan 4.420 nan 0.000 0.260 321 P C -0.809 176.324 177.300 -0.277 0.000 1.172 321 P CA 0.108 63.169 63.100 -0.065 0.000 0.760 321 P CB 0.311 32.041 31.700 0.051 0.000 0.773 322 C N 4.382 123.534 119.300 -0.247 0.000 2.609 322 C HA 0.516 4.991 4.460 0.025 0.000 0.313 322 C C -1.515 173.346 174.990 -0.215 0.000 1.175 322 C CA -0.349 58.454 59.018 -0.358 0.000 1.434 322 C CB 1.236 28.866 27.740 -0.184 0.000 2.005 322 C HN 0.503 nan 8.230 nan 0.000 0.471 323 D N 3.085 123.364 120.400 -0.201 0.000 2.738 323 D HA 0.622 5.277 4.640 0.025 0.000 0.237 323 D C -1.119 175.169 176.300 -0.019 0.000 1.123 323 D CA -0.054 53.936 54.000 -0.016 0.000 0.856 323 D CB 2.463 43.355 40.800 0.155 0.000 1.552 323 D HN 0.412 nan 8.370 nan 0.000 0.480 324 V N 1.383 121.306 119.914 0.015 0.000 2.604 324 V HA 0.505 4.640 4.120 0.025 0.000 0.305 324 V C -0.207 176.005 176.094 0.196 0.000 1.043 324 V CA -0.670 61.650 62.300 0.033 0.000 0.888 324 V CB 2.307 34.080 31.823 -0.083 0.000 0.995 324 V HN 0.509 nan 8.190 nan 0.000 0.429 325 E N 2.952 123.286 120.200 0.223 0.000 2.356 325 E HA 0.479 4.844 4.350 0.025 0.000 0.275 325 E C -1.223 175.487 176.600 0.183 0.000 0.904 325 E CA -0.868 55.685 56.400 0.256 0.000 0.757 325 E CB 1.948 31.755 29.700 0.179 0.000 1.232 325 E HN 0.504 nan 8.360 nan 0.000 0.442 326 I N 3.352 123.890 120.570 -0.055 0.000 2.683 326 I HA -0.058 4.126 4.170 0.025 0.000 0.286 326 I C 1.484 177.593 176.117 -0.014 0.000 1.175 326 I CA 0.765 61.939 61.300 -0.209 0.000 1.429 326 I CB 0.636 38.445 38.000 -0.317 0.000 1.371 326 I HN 0.850 nan 8.210 nan 0.000 0.569 327 A N 5.587 128.405 122.820 -0.004 0.000 1.908 327 A HA -0.204 4.131 4.320 0.025 0.000 0.218 327 A C 2.313 179.922 177.584 0.042 0.000 1.181 327 A CA 2.182 54.235 52.037 0.027 0.000 0.627 327 A CB -0.686 18.314 19.000 -0.001 0.000 0.818 327 A HN 0.853 nan 8.150 nan 0.000 0.445 328 S N -0.285 115.430 115.700 0.025 0.000 2.370 328 S HA -0.208 4.277 4.470 0.025 0.000 0.226 328 S C 1.678 176.347 174.600 0.115 0.000 1.033 328 S CA 1.515 59.753 58.200 0.062 0.000 1.011 328 S CB -0.451 62.827 63.200 0.131 0.000 0.852 328 S HN 0.544 nan 8.310 nan 0.000 0.457 329 E N 0.546 120.811 120.200 0.108 0.000 2.110 329 E HA -0.037 4.327 4.350 0.025 0.000 0.193 329 E C 1.674 178.349 176.600 0.124 0.000 0.988 329 E CA 0.836 57.312 56.400 0.126 0.000 0.804 329 E CB -0.517 29.235 29.700 0.086 0.000 0.745 329 E HN 0.690 nan 8.360 nan 0.000 0.458 330 F N 2.501 122.442 119.950 -0.015 0.000 2.113 330 F HA -0.163 4.379 4.527 0.024 0.000 0.297 330 F C 2.540 178.296 175.800 -0.072 0.000 1.103 330 F CA 1.868 59.855 58.000 -0.022 0.000 1.248 330 F CB -0.155 38.828 39.000 -0.028 0.000 0.999 330 F HN -0.082 nan 8.300 nan 0.000 0.475 331 R N -1.038 119.407 120.500 -0.091 0.000 2.193 331 R HA -0.208 4.147 4.340 0.025 0.000 0.229 331 R C 0.815 176.817 176.300 -0.496 0.000 1.110 331 R CA 1.777 57.676 56.100 -0.336 0.000 0.988 331 R CB -0.910 29.149 30.300 -0.402 0.000 0.871 331 R HN 0.388 nan 8.270 nan 0.000 0.458 332 Y N 1.119 121.375 120.300 -0.075 0.000 2.507 332 Y HA 0.291 4.856 4.550 0.025 0.000 0.254 332 Y C 0.284 176.129 175.900 -0.092 0.000 1.171 332 Y CA -0.666 57.393 58.100 -0.070 0.000 1.238 332 Y CB 0.351 38.789 38.460 -0.037 0.000 1.148 332 Y HN 0.123 nan 8.280 nan 0.000 0.525 333 R N -0.312 120.155 120.500 -0.055 0.000 2.892 333 R HA 0.502 4.857 4.340 0.025 0.000 0.265 333 R C -0.767 175.441 176.300 -0.154 0.000 1.025 333 R CA -1.127 54.933 56.100 -0.066 0.000 0.982 333 R CB 1.504 31.777 30.300 -0.045 0.000 1.185 333 R HN -0.142 nan 8.270 nan 0.000 0.484 334 K N 1.994 122.336 120.400 -0.097 0.000 2.264 334 K HA 0.173 4.507 4.320 0.025 0.000 0.277 334 K C -0.905 175.635 176.600 -0.100 0.000 1.067 334 K CA -0.341 55.884 56.287 -0.104 0.000 0.900 334 K CB 0.986 33.452 32.500 -0.058 0.000 1.124 334 K HN 0.799 nan 8.250 nan 0.000 0.469 335 S N 2.201 117.818 115.700 -0.138 0.000 2.651 335 S HA 0.597 5.081 4.470 0.025 0.000 0.291 335 S C -0.243 174.340 174.600 -0.028 0.000 1.141 335 S CA -1.100 57.060 58.200 -0.065 0.000 1.027 335 S CB 1.799 64.972 63.200 -0.045 0.000 1.043 335 S HN 0.585 nan 8.310 nan 0.000 0.530 336 A N 1.961 124.776 122.820 -0.008 0.000 2.366 336 A HA 0.576 4.911 4.320 0.025 0.000 0.322 336 A C -0.033 177.515 177.584 -0.059 0.000 1.397 336 A CA -0.737 51.279 52.037 -0.035 0.000 0.984 336 A CB -0.563 18.417 19.000 -0.033 0.000 1.149 336 A HN 0.761 nan 8.150 nan 0.000 0.540 337 V N 3.288 123.143 119.914 -0.099 0.000 2.715 337 V HA 0.131 4.266 4.120 0.025 0.000 0.299 337 V C 0.837 176.763 176.094 -0.279 0.000 1.054 337 V CA 0.026 62.189 62.300 -0.228 0.000 1.077 337 V CB 0.517 32.114 31.823 -0.376 0.000 0.972 337 V HN 0.932 nan 8.190 nan 0.000 0.484 338 R N 2.565 122.827 120.500 -0.395 0.000 2.528 338 R HA 0.396 4.751 4.340 0.025 0.000 0.271 338 R C 0.388 176.528 176.300 -0.267 0.000 1.056 338 R CA -0.638 55.239 56.100 -0.372 0.000 1.117 338 R CB 0.396 30.277 30.300 -0.698 0.000 1.085 338 R HN 0.659 nan 8.270 nan 0.000 0.530 339 R N 2.153 122.554 120.500 -0.165 0.000 2.640 339 R HA -0.108 4.247 4.340 0.025 0.000 0.270 339 R C -0.464 175.791 176.300 -0.075 0.000 1.024 339 R CA 0.262 56.298 56.100 -0.106 0.000 1.085 339 R CB 0.202 30.464 30.300 -0.063 0.000 0.963 339 R HN 0.640 nan 8.270 nan 0.000 0.426 340 N N 1.606 120.269 118.700 -0.061 0.000 2.678 340 N HA -0.213 4.541 4.740 0.025 0.000 0.268 340 N C -1.134 174.386 175.510 0.018 0.000 1.010 340 N CA 1.272 54.310 53.050 -0.020 0.000 0.784 340 N CB -0.550 37.936 38.487 -0.001 0.000 0.905 340 N HN 0.484 nan 8.380 nan 0.000 0.552 341 S N 0.332 116.032 115.700 -0.001 0.000 2.480 341 S HA 0.529 5.014 4.470 0.025 0.000 0.286 341 S C -0.099 174.645 174.600 0.239 0.000 1.180 341 S CA -0.849 57.437 58.200 0.143 0.000 1.075 341 S CB 1.098 64.327 63.200 0.049 0.000 0.996 341 S HN 0.348 nan 8.310 nan 0.000 0.487 342 L N 5.505 126.838 121.223 0.184 0.000 2.307 342 L HA 0.730 5.084 4.340 0.025 0.000 0.282 342 L C -0.478 176.438 176.870 0.076 0.000 1.051 342 L CA -0.369 54.536 54.840 0.108 0.000 0.804 342 L CB 1.414 43.470 42.059 -0.004 0.000 1.197 342 L HN 0.829 nan 8.230 nan 0.000 0.431 343 M N 6.548 126.136 119.600 -0.020 0.000 2.129 343 M HA 0.582 5.077 4.480 0.025 0.000 0.348 343 M C -1.632 174.559 176.300 -0.182 0.000 1.116 343 M CA 0.188 55.345 55.300 -0.238 0.000 1.022 343 M CB 0.625 32.892 32.600 -0.556 0.000 1.599 343 M HN 0.479 nan 8.290 nan 0.000 0.449 344 I N 4.473 124.934 120.570 -0.181 0.000 2.465 344 I HA 0.507 4.692 4.170 0.025 0.000 0.291 344 I C -0.322 175.721 176.117 -0.124 0.000 1.014 344 I CA -0.771 60.455 61.300 -0.123 0.000 1.093 344 I CB 2.395 40.339 38.000 -0.093 0.000 1.267 344 I HN 0.806 nan 8.210 nan 0.000 0.431 345 T N 4.541 119.040 114.554 -0.092 0.000 2.823 345 T HA 0.730 5.095 4.350 0.025 0.000 0.279 345 T C -0.645 174.036 174.700 -0.031 0.000 0.998 345 T CA -0.774 61.281 62.100 -0.074 0.000 0.994 345 T CB 1.542 70.365 68.868 -0.076 0.000 0.960 345 T HN 0.327 nan 8.240 nan 0.000 0.448 346 L N 2.506 123.723 121.223 -0.011 0.000 2.313 346 L HA 0.748 5.103 4.340 0.025 0.000 0.283 346 L C 0.077 176.959 176.870 0.020 0.000 1.013 346 L CA -0.652 54.196 54.840 0.012 0.000 0.816 346 L CB 1.890 43.966 42.059 0.029 0.000 1.236 346 L HN 0.894 nan 8.230 nan 0.000 0.419 347 S N 1.485 117.196 115.700 0.018 0.000 2.562 347 S HA 0.141 4.625 4.470 0.025 0.000 0.274 347 S C 0.100 174.712 174.600 0.020 0.000 1.160 347 S CA -0.510 57.702 58.200 0.020 0.000 0.933 347 S CB 1.896 65.100 63.200 0.006 0.000 1.100 347 S HN 0.700 nan 8.310 nan 0.000 0.468 348 Q N 2.870 122.686 119.800 0.027 0.000 1.990 348 Q HA -0.081 4.273 4.340 0.025 0.000 0.200 348 Q C 1.878 177.884 176.000 0.010 0.000 0.980 348 Q CA 2.723 58.540 55.803 0.022 0.000 0.832 348 Q CB -0.593 28.161 28.738 0.026 0.000 0.897 348 Q HN 0.883 nan 8.270 nan 0.000 0.427 349 S N -1.395 114.309 115.700 0.007 0.000 2.436 349 S HA 0.074 4.559 4.470 0.025 0.000 0.228 349 S C 1.502 176.101 174.600 -0.001 0.000 1.014 349 S CA 1.144 59.344 58.200 0.000 0.000 0.950 349 S CB -0.196 63.003 63.200 -0.002 0.000 0.784 349 S HN 0.665 nan 8.310 nan 0.000 0.504 350 G N 0.789 109.589 108.800 -0.000 0.000 2.148 350 G HA2 -0.219 3.756 3.960 0.025 0.000 0.254 350 G HA3 -0.219 3.756 3.960 0.025 0.000 0.254 350 G C 0.515 175.412 174.900 -0.006 0.000 0.981 350 G CA 0.541 45.639 45.100 -0.004 0.000 0.670 350 G HN 0.523 nan 8.290 nan 0.000 0.528 351 E N -0.416 119.781 120.200 -0.005 0.000 2.606 351 E HA 0.108 4.473 4.350 0.025 0.000 0.224 351 E C 0.836 177.433 176.600 -0.004 0.000 0.930 351 E CA 0.430 56.827 56.400 -0.005 0.000 1.125 351 E CB 0.139 29.837 29.700 -0.005 0.000 1.123 351 E HN 0.366 nan 8.360 nan 0.000 0.522 352 T N 1.918 116.470 114.554 -0.003 0.000 2.800 352 T HA 0.040 4.405 4.350 0.025 0.000 0.283 352 T C 1.388 176.086 174.700 -0.003 0.000 0.999 352 T CA 0.611 62.710 62.100 -0.001 0.000 1.176 352 T CB 1.028 69.897 68.868 0.002 0.000 0.973 352 T HN 0.149 nan 8.240 nan 0.000 0.519 353 A N 4.024 126.844 122.820 -0.000 0.000 1.902 353 A HA -0.113 4.222 4.320 0.025 0.000 0.217 353 A C 2.160 179.739 177.584 -0.008 0.000 1.181 353 A CA 1.300 53.336 52.037 -0.001 0.000 0.623 353 A CB -0.316 18.689 19.000 0.008 0.000 0.818 353 A HN 0.793 nan 8.150 nan 0.000 0.443 354 D N -0.503 119.895 120.400 -0.003 0.000 2.123 354 D HA -0.105 4.550 4.640 0.025 0.000 0.196 354 D C 1.999 178.285 176.300 -0.024 0.000 0.992 354 D CA 1.939 55.929 54.000 -0.017 0.000 0.833 354 D CB -0.572 40.228 40.800 0.000 0.000 0.954 354 D HN 0.418 nan 8.370 nan 0.000 0.455 355 T N 1.397 115.941 114.554 -0.016 0.000 2.777 355 T HA -0.113 4.252 4.350 0.025 0.000 0.266 355 T C 1.924 176.604 174.700 -0.033 0.000 1.040 355 T CA 0.311 62.396 62.100 -0.026 0.000 1.141 355 T CB -0.305 68.552 68.868 -0.019 0.000 0.868 355 T HN 0.009 nan 8.240 nan 0.000 0.444 356 L N 1.630 122.838 121.223 -0.025 0.000 2.079 356 L HA 0.028 4.382 4.340 0.025 0.000 0.210 356 L C 2.560 179.416 176.870 -0.025 0.000 1.081 356 L CA 1.809 56.634 54.840 -0.025 0.000 0.752 356 L CB -1.129 40.920 42.059 -0.017 0.000 0.896 356 L HN 0.236 nan 8.230 nan 0.000 0.433 357 A N -0.774 122.029 122.820 -0.027 0.000 1.898 357 A HA -0.034 4.301 4.320 0.025 0.000 0.216 357 A C 2.354 179.931 177.584 -0.012 0.000 1.181 357 A CA 1.412 53.428 52.037 -0.034 0.000 0.620 357 A CB -1.501 17.456 19.000 -0.071 0.000 0.819 357 A HN 0.504 nan 8.150 nan 0.000 0.442 358 G N -0.201 108.604 108.800 0.009 0.000 2.422 358 G HA2 -0.136 3.839 3.960 0.025 0.000 0.218 358 G HA3 -0.136 3.839 3.960 0.025 0.000 0.218 358 G C 1.483 176.403 174.900 0.034 0.000 1.146 358 G CA 1.246 46.418 45.100 0.120 0.000 0.769 358 G HN 0.503 nan 8.290 nan 0.000 0.547 359 L N 0.421 121.617 121.223 -0.045 0.000 2.005 359 L HA 0.134 4.488 4.340 0.025 0.000 0.207 359 L C 2.839 179.691 176.870 -0.031 0.000 1.072 359 L CA 1.766 56.560 54.840 -0.077 0.000 0.744 359 L CB -0.674 41.341 42.059 -0.073 0.000 0.895 359 L HN 0.114 nan 8.230 nan 0.000 0.433 360 R N -0.757 119.735 120.500 -0.012 0.000 2.094 360 R HA -0.218 4.137 4.340 0.025 0.000 0.239 360 R C 2.247 178.559 176.300 0.021 0.000 1.137 360 R CA 1.965 58.065 56.100 0.001 0.000 0.943 360 R CB -0.954 29.343 30.300 -0.004 0.000 0.850 360 R HN 0.398 nan 8.270 nan 0.000 0.433 361 L N 0.956 122.201 121.223 0.036 0.000 2.081 361 L HA -0.227 4.127 4.340 0.025 0.000 0.212 361 L C 2.175 179.114 176.870 0.114 0.000 1.080 361 L CA 2.358 57.233 54.840 0.058 0.000 0.754 361 L CB -0.637 41.454 42.059 0.053 0.000 0.893 361 L HN 0.277 nan 8.230 nan 0.000 0.433 362 S N -1.466 114.313 115.700 0.131 0.000 2.402 362 S HA -0.231 4.254 4.470 0.025 0.000 0.229 362 S C 2.031 176.730 174.600 0.164 0.000 1.021 362 S CA 1.158 59.444 58.200 0.144 0.000 0.974 362 S CB -0.578 62.489 63.200 -0.222 0.000 0.800 362 S HN 0.514 nan 8.310 nan 0.000 0.484 363 K N 1.313 121.763 120.400 0.082 0.000 2.211 363 K HA -0.058 4.277 4.320 0.025 0.000 0.204 363 K C 1.709 178.365 176.600 0.093 0.000 1.047 363 K CA 1.613 57.948 56.287 0.079 0.000 0.935 363 K CB -0.105 32.419 32.500 0.039 0.000 0.728 363 K HN 0.632 nan 8.250 nan 0.000 0.452 364 E N -0.157 120.098 120.200 0.092 0.000 2.463 364 E HA 0.046 4.411 4.350 0.025 0.000 0.193 364 E C 0.718 177.369 176.600 0.084 0.000 1.041 364 E CA 0.050 56.492 56.400 0.070 0.000 0.879 364 E CB 0.397 30.124 29.700 0.045 0.000 0.997 364 E HN 0.240 nan 8.360 nan 0.000 0.478 365 L N -0.413 120.902 121.223 0.154 0.000 2.693 365 L HA 0.298 4.653 4.340 0.025 0.000 0.235 365 L C 1.011 177.913 176.870 0.054 0.000 1.127 365 L CA 0.121 55.045 54.840 0.141 0.000 0.914 365 L CB 0.449 42.677 42.059 0.281 0.000 1.193 365 L HN 0.226 nan 8.230 nan 0.000 0.502 366 G N -0.372 108.470 108.800 0.070 0.000 2.203 366 G HA2 -0.284 3.690 3.960 0.025 0.000 0.231 366 G HA3 -0.284 3.690 3.960 0.025 0.000 0.231 366 G C -0.304 174.526 174.900 -0.117 0.000 1.058 366 G CA -0.530 44.554 45.100 -0.027 0.000 0.781 366 G HN 0.178 nan 8.290 nan 0.000 0.496 367 Y N -0.512 119.797 120.300 0.016 0.000 2.301 367 Y HA 0.500 5.065 4.550 0.025 0.000 0.325 367 Y C 2.104 178.006 175.900 0.004 0.000 1.203 367 Y CA -0.409 57.698 58.100 0.011 0.000 1.255 367 Y CB 0.825 39.293 38.460 0.013 0.000 1.232 367 Y HN 0.045 nan 8.280 nan 0.000 0.501 368 L N 1.726 123.027 121.223 0.131 0.000 2.079 368 L HA -0.048 4.307 4.340 0.025 0.000 0.210 368 L C 1.054 177.974 176.870 0.083 0.000 1.081 368 L CA 1.495 56.382 54.840 0.078 0.000 0.752 368 L CB -0.580 41.513 42.059 0.057 0.000 0.896 368 L HN 0.887 nan 8.230 nan 0.000 0.433 369 G N -1.517 107.349 108.800 0.111 0.000 2.316 369 G HA2 0.304 4.279 3.960 0.025 0.000 0.296 369 G HA3 0.304 4.279 3.960 0.025 0.000 0.296 369 G C -1.548 173.369 174.900 0.029 0.000 1.399 369 G CA -0.038 45.098 45.100 0.060 0.000 0.833 369 G HN 0.035 nan 8.290 nan 0.000 0.565 370 S N -1.257 114.439 115.700 -0.008 0.000 2.536 370 S HA 0.817 5.301 4.470 0.025 0.000 0.298 370 S C -1.091 173.487 174.600 -0.037 0.000 1.083 370 S CA -0.781 57.390 58.200 -0.048 0.000 0.995 370 S CB 2.021 65.179 63.200 -0.070 0.000 1.058 370 S HN 1.823 nan 8.310 nan 0.000 0.488 371 L N 2.122 123.316 121.223 -0.049 0.000 2.376 371 L HA 0.859 5.214 4.340 0.025 0.000 0.275 371 L C -0.499 176.351 176.870 -0.034 0.000 0.987 371 L CA -0.583 54.239 54.840 -0.030 0.000 0.828 371 L CB 1.418 43.465 42.059 -0.020 0.000 1.249 371 L HN 1.029 nan 8.230 nan 0.000 0.409 372 A N 6.172 128.978 122.820 -0.024 0.000 2.274 372 A HA 0.735 5.069 4.320 0.025 0.000 0.309 372 A C -0.542 177.037 177.584 -0.009 0.000 1.226 372 A CA -0.347 51.676 52.037 -0.022 0.000 0.853 372 A CB 0.141 19.129 19.000 -0.019 0.000 1.146 372 A HN 0.716 nan 8.150 nan 0.000 0.518 373 I N 2.438 123.005 120.570 -0.004 0.000 2.330 373 I HA 0.389 4.574 4.170 0.025 0.000 0.289 373 I C -0.140 175.979 176.117 0.004 0.000 1.001 373 I CA -0.088 61.215 61.300 0.005 0.000 1.193 373 I CB 1.120 39.129 38.000 0.015 0.000 1.345 373 I HN 0.700 nan 8.210 nan 0.000 0.461 374 C N 5.061 124.363 119.300 0.003 0.000 3.171 374 C HA 0.425 4.900 4.460 0.025 0.000 0.308 374 C C 0.722 175.715 174.990 0.005 0.000 1.334 374 C CA -0.516 58.504 59.018 0.004 0.000 1.473 374 C CB 2.049 29.789 27.740 -0.001 0.000 1.866 374 C HN 0.847 nan 8.230 nan 0.000 0.465 375 N N 0.559 119.263 118.700 0.006 0.000 2.205 375 N HA 0.275 5.030 4.740 0.025 0.000 0.201 375 N C -0.790 174.722 175.510 0.003 0.000 1.128 375 N CA 0.412 53.465 53.050 0.006 0.000 0.867 375 N CB 0.491 38.984 38.487 0.010 0.000 0.996 375 N HN 0.486 nan 8.380 nan 0.000 0.503 376 V N 2.938 122.853 119.914 0.001 0.000 2.407 376 V HA 0.480 4.615 4.120 0.025 0.000 0.291 376 V C -2.293 173.800 176.094 -0.001 0.000 1.018 376 V CA -1.727 60.572 62.300 -0.001 0.000 0.842 376 V CB 1.707 33.528 31.823 -0.003 0.000 0.996 376 V HN 0.054 nan 8.190 nan 0.000 0.426 377 P HA 0.270 nan 4.420 nan 0.000 0.275 377 P C 0.888 178.187 177.300 -0.002 0.000 1.228 377 P CA 0.685 63.785 63.100 -0.001 0.000 0.786 377 P CB 1.223 32.923 31.700 0.000 0.000 0.927 378 G N 1.352 110.150 108.800 -0.002 0.000 2.166 378 G HA2 -0.249 3.726 3.960 0.025 0.000 0.260 378 G HA3 -0.249 3.726 3.960 0.025 0.000 0.260 378 G C 0.355 175.253 174.900 -0.003 0.000 0.986 378 G CA 0.512 45.611 45.100 -0.002 0.000 0.683 378 G HN 0.903 nan 8.290 nan 0.000 0.527 379 S N -0.714 114.984 115.700 -0.004 0.000 2.632 379 S HA 0.675 5.159 4.470 0.025 0.000 0.267 379 S C 1.611 176.207 174.600 -0.006 0.000 1.276 379 S CA 0.644 58.842 58.200 -0.005 0.000 0.998 379 S CB 1.700 64.897 63.200 -0.005 0.000 0.953 379 S HN 0.616 nan 8.310 nan 0.000 0.547 380 S N 1.014 116.711 115.700 -0.006 0.000 2.370 380 S HA -0.100 4.385 4.470 0.025 0.000 0.226 380 S C 1.770 176.363 174.600 -0.011 0.000 1.033 380 S CA 1.454 59.649 58.200 -0.008 0.000 1.011 380 S CB -0.817 62.379 63.200 -0.008 0.000 0.852 380 S HN 0.626 nan 8.310 nan 0.000 0.457 381 L N 0.956 122.172 121.223 -0.012 0.000 2.131 381 L HA -0.074 4.281 4.340 0.025 0.000 0.210 381 L C 2.293 179.153 176.870 -0.017 0.000 1.092 381 L CA 0.649 55.478 54.840 -0.018 0.000 0.759 381 L CB -0.504 41.544 42.059 -0.019 0.000 0.903 381 L HN 0.199 nan 8.230 nan 0.000 0.435 382 V N -0.416 119.491 119.914 -0.012 0.000 2.283 382 V HA -0.240 3.895 4.120 0.025 0.000 0.243 382 V C 2.564 178.652 176.094 -0.009 0.000 1.039 382 V CA 1.619 63.913 62.300 -0.010 0.000 1.016 382 V CB -0.512 31.307 31.823 -0.006 0.000 0.650 382 V HN 0.377 nan 8.190 nan 0.000 0.449 383 R N 0.096 120.592 120.500 -0.008 0.000 2.096 383 R HA -0.198 4.157 4.340 0.025 0.000 0.240 383 R C 2.077 178.373 176.300 -0.007 0.000 1.139 383 R CA 1.897 57.994 56.100 -0.006 0.000 0.952 383 R CB -0.287 30.010 30.300 -0.005 0.000 0.854 383 R HN 0.605 nan 8.270 nan 0.000 0.436 384 E N 0.106 120.300 120.200 -0.010 0.000 2.502 384 E HA 0.040 4.405 4.350 0.025 0.000 0.194 384 E C -0.178 176.413 176.600 -0.015 0.000 1.062 384 E CA -0.066 56.327 56.400 -0.011 0.000 0.867 384 E CB 0.505 30.198 29.700 -0.013 0.000 0.888 384 E HN 0.165 nan 8.360 nan 0.000 0.510 385 S N 0.696 116.386 115.700 -0.017 0.000 2.687 385 S HA 0.092 4.577 4.470 0.025 0.000 0.283 385 S C 0.481 175.073 174.600 -0.013 0.000 1.170 385 S CA -0.882 57.305 58.200 -0.022 0.000 1.008 385 S CB 1.338 64.521 63.200 -0.029 0.000 1.026 385 S HN 0.029 nan 8.310 nan 0.000 0.541 386 D N 0.549 120.943 120.400 -0.012 0.000 2.084 386 D HA 0.038 4.693 4.640 0.025 0.000 0.194 386 D C 0.407 176.705 176.300 -0.004 0.000 0.990 386 D CA 1.331 55.328 54.000 -0.004 0.000 0.826 386 D CB -0.031 40.770 40.800 0.001 0.000 0.971 386 D HN 0.321 nan 8.370 nan 0.000 0.453 387 L N -0.518 120.701 121.223 -0.006 0.000 2.319 387 L HA 0.680 5.035 4.340 0.025 0.000 0.267 387 L C -0.489 176.377 176.870 -0.007 0.000 1.011 387 L CA -0.971 53.867 54.840 -0.004 0.000 0.818 387 L CB 2.249 44.307 42.059 -0.002 0.000 1.316 387 L HN -0.161 nan 8.230 nan 0.000 0.432 388 A N 2.350 125.168 122.820 -0.004 0.000 2.486 388 A HA 0.807 5.142 4.320 0.025 0.000 0.300 388 A C -1.365 176.219 177.584 -0.000 0.000 1.048 388 A CA -0.387 51.648 52.037 -0.004 0.000 0.696 388 A CB 1.526 20.523 19.000 -0.004 0.000 1.278 388 A HN 0.625 nan 8.150 nan 0.000 0.405 389 L N 3.760 124.984 121.223 0.002 0.000 2.353 389 L HA 0.353 4.708 4.340 0.025 0.000 0.270 389 L C -0.461 176.410 176.870 0.002 0.000 1.003 389 L CA -0.544 54.298 54.840 0.003 0.000 0.862 389 L CB 1.432 43.496 42.059 0.008 0.000 1.221 389 L HN 0.679 nan 8.230 nan 0.000 0.430 390 M N 1.095 120.695 119.600 0.001 0.000 2.243 390 M HA 0.152 4.647 4.480 0.025 0.000 0.341 390 M C 1.420 177.720 176.300 0.000 0.000 1.130 390 M CA 0.012 55.312 55.300 0.001 0.000 1.162 390 M CB 0.883 33.483 32.600 0.001 0.000 1.497 390 M HN 0.576 nan 8.290 nan 0.000 0.456 391 T N -1.941 112.614 114.554 0.001 0.000 3.054 391 T HA 0.012 4.377 4.350 0.025 0.000 0.259 391 T C 0.658 175.358 174.700 -0.000 0.000 1.092 391 T CA 0.179 62.278 62.100 -0.001 0.000 1.121 391 T CB -0.152 68.716 68.868 -0.000 0.000 0.912 391 T HN 0.673 nan 8.240 nan 0.000 0.489 392 N N 1.170 119.871 118.700 0.002 0.000 2.727 392 N HA -0.163 4.591 4.740 0.025 0.000 0.249 392 N C 0.658 176.172 175.510 0.006 0.000 1.048 392 N CA 0.728 53.781 53.050 0.004 0.000 0.714 392 N CB -1.351 37.138 38.487 0.003 0.000 0.959 392 N HN 0.744 nan 8.380 nan 0.000 0.544 393 A N -0.352 122.473 122.820 0.007 0.000 2.251 393 A HA 0.499 4.834 4.320 0.025 0.000 0.209 393 A C 1.395 178.986 177.584 0.012 0.000 1.187 393 A CA 1.235 53.277 52.037 0.009 0.000 0.823 393 A CB -0.006 19.000 19.000 0.010 0.000 0.846 393 A HN 1.315 nan 8.150 nan 0.000 0.486 394 G N -0.678 108.130 108.800 0.012 0.000 2.781 394 G HA2 0.046 4.021 3.960 0.025 0.000 0.683 394 G HA3 0.046 4.021 3.960 0.025 0.000 0.683 394 G C 0.063 174.971 174.900 0.013 0.000 1.390 394 G CA -0.250 44.859 45.100 0.015 0.000 0.850 394 G HN 1.513 nan 8.290 nan 0.000 0.557 395 T N -1.758 112.804 114.554 0.013 0.000 2.930 395 T HA 0.473 4.838 4.350 0.025 0.000 0.306 395 T C 0.265 174.967 174.700 0.004 0.000 1.045 395 T CA 0.653 62.755 62.100 0.003 0.000 1.134 395 T CB 1.778 70.642 68.868 -0.005 0.000 0.961 395 T HN 0.793 nan 8.240 nan 0.000 0.545 396 E N 2.450 122.645 120.200 -0.009 0.000 2.114 396 E HA 0.298 4.663 4.350 0.025 0.000 0.266 396 E C 0.254 176.826 176.600 -0.046 0.000 0.896 396 E CA -0.845 55.550 56.400 -0.009 0.000 0.750 396 E CB 0.584 30.285 29.700 0.001 0.000 1.121 396 E HN 0.574 nan 8.360 nan 0.000 0.413 397 I N 2.865 123.386 120.570 -0.081 0.000 3.081 397 I HA 0.105 4.290 4.170 0.025 0.000 0.274 397 I C 1.354 177.396 176.117 -0.125 0.000 1.178 397 I CA 0.528 61.701 61.300 -0.212 0.000 1.460 397 I CB -0.838 36.793 38.000 -0.614 0.000 1.137 397 I HN 0.500 nan 8.210 nan 0.000 0.443 398 G N 0.852 109.645 108.800 -0.011 0.000 2.340 398 G HA2 0.279 4.254 3.960 0.025 0.000 0.245 398 G HA3 0.279 4.254 3.960 0.025 0.000 0.245 398 G C 1.119 176.018 174.900 -0.001 0.000 1.294 398 G CA -0.261 44.859 45.100 0.033 0.000 0.896 398 G HN 0.018 nan 8.290 nan 0.000 0.522 399 V N 2.829 122.743 119.914 0.000 0.000 2.343 399 V HA -0.075 4.060 4.120 0.025 0.000 0.247 399 V C 2.199 178.288 176.094 -0.010 0.000 1.051 399 V CA 2.006 64.302 62.300 -0.006 0.000 1.036 399 V CB -0.759 31.065 31.823 0.001 0.000 0.654 399 V HN 0.871 nan 8.190 nan 0.000 0.451 400 A N 0.264 123.077 122.820 -0.012 0.000 2.347 400 A HA 0.442 4.777 4.320 0.025 0.000 0.287 400 A C 0.475 178.039 177.584 -0.032 0.000 1.199 400 A CA 0.222 52.240 52.037 -0.032 0.000 0.851 400 A CB 0.341 19.316 19.000 -0.042 0.000 1.118 400 A HN 0.276 nan 8.150 nan 0.000 0.525 401 S N 1.550 117.229 115.700 -0.035 0.000 2.562 401 S HA 0.411 4.895 4.470 0.025 0.000 0.281 401 S C 1.345 175.932 174.600 -0.022 0.000 1.333 401 S CA 0.394 58.587 58.200 -0.011 0.000 1.052 401 S CB 0.322 63.532 63.200 0.017 0.000 0.884 401 S HN 1.070 nan 8.310 nan 0.000 0.506 402 T N 2.289 116.852 114.554 0.015 0.000 3.451 402 T HA 0.173 4.538 4.350 0.025 0.000 0.201 402 T C 1.561 176.309 174.700 0.080 0.000 0.965 402 T CA 0.054 62.167 62.100 0.021 0.000 1.088 402 T CB -0.618 68.230 68.868 -0.033 0.000 1.251 402 T HN 0.621 nan 8.240 nan 0.000 0.325 403 K N 2.236 122.656 120.400 0.033 0.000 2.209 403 K HA 0.235 4.570 4.320 0.025 0.000 0.204 403 K C 2.424 179.057 176.600 0.055 0.000 1.048 403 K CA 1.287 57.594 56.287 0.034 0.000 0.940 403 K CB -0.585 31.918 32.500 0.006 0.000 0.729 403 K HN 0.386 nan 8.250 nan 0.000 0.451 404 A N 1.107 123.968 122.820 0.068 0.000 1.969 404 A HA -0.090 4.245 4.320 0.025 0.000 0.218 404 A C 1.939 179.585 177.584 0.104 0.000 1.169 404 A CA 1.021 53.098 52.037 0.068 0.000 0.635 404 A CB -0.681 18.356 19.000 0.061 0.000 0.810 404 A HN 0.506 nan 8.150 nan 0.000 0.445 405 F N 1.914 121.855 119.950 -0.014 0.000 2.128 405 F HA -0.147 4.395 4.527 0.026 0.000 0.295 405 F C 2.676 178.477 175.800 0.002 0.000 1.100 405 F CA 2.353 60.346 58.000 -0.012 0.000 1.260 405 F CB -0.660 38.323 39.000 -0.029 0.000 1.009 405 F HN 0.310 nan 8.300 nan 0.000 0.476 406 T N -2.484 112.074 114.554 0.008 0.000 2.821 406 T HA -0.174 4.190 4.350 0.025 0.000 0.267 406 T C 1.979 176.627 174.700 -0.087 0.000 1.046 406 T CA 1.654 63.699 62.100 -0.092 0.000 1.139 406 T CB -1.504 67.382 68.868 0.031 0.000 0.871 406 T HN 0.448 nan 8.240 nan 0.000 0.454 407 T N 0.040 114.570 114.554 -0.039 0.000 2.915 407 T HA -0.065 4.300 4.350 0.025 0.000 0.269 407 T C 2.068 176.739 174.700 -0.049 0.000 1.071 407 T CA 0.928 63.008 62.100 -0.033 0.000 1.132 407 T CB -0.506 68.356 68.868 -0.011 0.000 0.878 407 T HN 0.450 nan 8.240 nan 0.000 0.479 408 Q N 0.516 120.270 119.800 -0.077 0.000 2.079 408 Q HA 0.140 4.495 4.340 0.025 0.000 0.200 408 Q C 2.367 178.318 176.000 -0.082 0.000 0.974 408 Q CA 1.166 56.926 55.803 -0.072 0.000 0.840 408 Q CB -0.348 28.342 28.738 -0.080 0.000 0.898 408 Q HN 0.508 nan 8.270 nan 0.000 0.430 409 L N -0.085 121.035 121.223 -0.172 0.000 2.201 409 L HA -0.164 4.190 4.340 0.025 0.000 0.212 409 L C 2.275 179.176 176.870 0.053 0.000 1.105 409 L CA 0.925 55.748 54.840 -0.027 0.000 0.775 409 L CB -0.397 41.603 42.059 -0.098 0.000 0.913 409 L HN 0.265 nan 8.230 nan 0.000 0.440 410 T N -0.657 113.879 114.554 -0.031 0.000 2.737 410 T HA -0.135 4.230 4.350 0.025 0.000 0.265 410 T C 2.019 176.680 174.700 -0.065 0.000 1.038 410 T CA 1.267 63.331 62.100 -0.060 0.000 1.144 410 T CB -0.140 68.699 68.868 -0.049 0.000 0.866 410 T HN 0.049 nan 8.240 nan 0.000 0.434 411 V N 1.660 121.553 119.914 -0.035 0.000 2.332 411 V HA -0.145 3.990 4.120 0.025 0.000 0.248 411 V C 2.485 178.574 176.094 -0.008 0.000 1.055 411 V CA 1.486 63.773 62.300 -0.021 0.000 1.038 411 V CB -0.756 31.064 31.823 -0.005 0.000 0.651 411 V HN 0.411 nan 8.190 nan 0.000 0.450 412 L N -1.026 120.212 121.223 0.025 0.000 2.012 412 L HA -0.203 4.151 4.340 0.025 0.000 0.210 412 L C 2.436 179.259 176.870 -0.077 0.000 1.073 412 L CA 1.310 56.190 54.840 0.066 0.000 0.748 412 L CB -0.590 41.568 42.059 0.165 0.000 0.891 412 L HN 0.307 nan 8.230 nan 0.000 0.431 413 L N -0.756 120.354 121.223 -0.188 0.000 2.083 413 L HA -0.201 4.154 4.340 0.025 0.000 0.209 413 L C 2.441 179.117 176.870 -0.322 0.000 1.083 413 L CA 1.701 56.246 54.840 -0.492 0.000 0.752 413 L CB -0.386 41.187 42.059 -0.811 0.000 0.899 413 L HN 0.194 nan 8.230 nan 0.000 0.433 414 M N -1.899 117.581 119.600 -0.200 0.000 2.117 414 M HA -0.231 4.264 4.480 0.025 0.000 0.262 414 M C 2.109 178.353 176.300 -0.093 0.000 1.065 414 M CA 1.552 56.770 55.300 -0.137 0.000 1.114 414 M CB -0.409 32.137 32.600 -0.090 0.000 1.361 414 M HN 0.320 nan 8.290 nan 0.000 0.408 415 L N -0.019 121.178 121.223 -0.044 0.000 2.093 415 L HA -0.108 4.247 4.340 0.025 0.000 0.208 415 L C 2.150 179.046 176.870 0.043 0.000 1.085 415 L CA 1.432 56.300 54.840 0.046 0.000 0.755 415 L CB -0.503 41.659 42.059 0.171 0.000 0.904 415 L HN 0.009 nan 8.230 nan 0.000 0.435 416 V N -0.078 119.756 119.914 -0.133 0.000 2.343 416 V HA -0.309 3.826 4.120 0.025 0.000 0.247 416 V C 2.751 178.780 176.094 -0.109 0.000 1.051 416 V CA 1.588 63.767 62.300 -0.200 0.000 1.036 416 V CB -1.316 30.233 31.823 -0.456 0.000 0.654 416 V HN 0.605 nan 8.190 nan 0.000 0.451 417 A N 0.609 123.337 122.820 -0.154 0.000 1.845 417 A HA -0.285 4.050 4.320 0.025 0.000 0.215 417 A C 2.235 179.766 177.584 -0.088 0.000 1.195 417 A CA 2.400 54.351 52.037 -0.142 0.000 0.616 417 A CB -0.616 18.282 19.000 -0.169 0.000 0.832 417 A HN 0.510 nan 8.150 nan 0.000 0.443 418 K N 0.159 120.522 120.400 -0.061 0.000 2.113 418 K HA -0.085 4.250 4.320 0.025 0.000 0.208 418 K C 1.646 178.242 176.600 -0.006 0.000 1.047 418 K CA 1.765 58.032 56.287 -0.032 0.000 0.928 418 K CB -0.619 31.872 32.500 -0.015 0.000 0.716 418 K HN 0.479 nan 8.250 nan 0.000 0.446 419 L N 0.659 121.898 121.223 0.027 0.000 2.156 419 L HA -0.094 4.261 4.340 0.025 0.000 0.208 419 L C 2.341 179.228 176.870 0.029 0.000 1.095 419 L CA 1.204 56.075 54.840 0.051 0.000 0.770 419 L CB -0.559 41.575 42.059 0.124 0.000 0.914 419 L HN 0.314 nan 8.230 nan 0.000 0.439 420 S N 0.011 115.714 115.700 0.005 0.000 2.399 420 S HA -0.255 4.230 4.470 0.025 0.000 0.231 420 S C 1.994 176.580 174.600 -0.024 0.000 1.022 420 S CA 1.211 59.404 58.200 -0.011 0.000 0.983 420 S CB -0.403 62.770 63.200 -0.045 0.000 0.803 420 S HN 0.435 nan 8.310 nan 0.000 0.480 421 R N 1.369 121.846 120.500 -0.038 0.000 2.055 421 R HA 0.164 4.519 4.340 0.025 0.000 0.226 421 R C 2.308 178.596 176.300 -0.020 0.000 1.135 421 R CA 1.001 57.076 56.100 -0.042 0.000 0.959 421 R CB -0.543 29.721 30.300 -0.060 0.000 0.854 421 R HN 0.403 nan 8.270 nan 0.000 0.431 422 L N 0.984 122.201 121.223 -0.010 0.000 2.129 422 L HA -0.191 4.164 4.340 0.025 0.000 0.212 422 L C 2.006 178.878 176.870 0.003 0.000 1.087 422 L CA 1.548 56.388 54.840 -0.000 0.000 0.757 422 L CB -0.318 41.745 42.059 0.007 0.000 0.896 422 L HN 0.246 nan 8.230 nan 0.000 0.434 423 K N 0.065 120.468 120.400 0.006 0.000 2.487 423 K HA 0.107 4.441 4.320 0.025 0.000 0.192 423 K C 1.012 177.615 176.600 0.004 0.000 1.027 423 K CA 0.526 56.818 56.287 0.009 0.000 1.054 423 K CB 0.163 32.673 32.500 0.017 0.000 0.824 423 K HN 0.385 nan 8.250 nan 0.000 0.510 424 G N 2.248 111.046 108.800 -0.002 0.000 2.295 424 G HA2 -0.261 3.713 3.960 0.025 0.000 0.287 424 G HA3 -0.261 3.713 3.960 0.025 0.000 0.287 424 G C -0.062 174.836 174.900 -0.003 0.000 1.055 424 G CA 0.023 45.121 45.100 -0.004 0.000 0.922 424 G HN 0.171 nan 8.290 nan 0.000 0.503 425 L N -0.255 120.963 121.223 -0.009 0.000 2.399 425 L HA 0.363 4.717 4.340 0.025 0.000 0.265 425 L C 0.991 177.852 176.870 -0.015 0.000 1.089 425 L CA -0.993 53.843 54.840 -0.007 0.000 0.802 425 L CB 0.662 42.718 42.059 -0.006 0.000 1.180 425 L HN 0.213 nan 8.230 nan 0.000 0.454 426 D N 1.106 121.502 120.400 -0.007 0.000 2.658 426 D HA -0.091 4.564 4.640 0.025 0.000 0.230 426 D C 0.793 177.078 176.300 -0.025 0.000 1.118 426 D CA 0.411 54.409 54.000 -0.003 0.000 0.848 426 D CB 1.342 42.147 40.800 0.008 0.000 1.160 426 D HN 0.662 nan 8.370 nan 0.000 0.497 427 A N 3.413 126.218 122.820 -0.025 0.000 2.131 427 A HA -0.184 4.151 4.320 0.025 0.000 0.220 427 A C 2.178 179.708 177.584 -0.090 0.000 1.158 427 A CA 1.737 53.718 52.037 -0.093 0.000 0.665 427 A CB -0.339 18.647 19.000 -0.022 0.000 0.795 427 A HN 0.652 nan 8.150 nan 0.000 0.460 428 S N 0.071 115.795 115.700 0.040 0.000 2.423 428 S HA -0.092 4.393 4.470 0.025 0.000 0.231 428 S C 1.738 176.344 174.600 0.010 0.000 1.014 428 S CA 1.148 59.408 58.200 0.099 0.000 0.965 428 S CB -0.684 62.565 63.200 0.081 0.000 0.785 428 S HN 0.515 nan 8.310 nan 0.000 0.495 429 I N 2.249 122.794 120.570 -0.040 0.000 2.127 429 I HA -0.236 3.948 4.170 0.025 0.000 0.241 429 I C 2.955 178.999 176.117 -0.123 0.000 1.075 429 I CA 2.015 63.275 61.300 -0.067 0.000 1.334 429 I CB -0.380 37.582 38.000 -0.064 0.000 1.040 429 I HN 0.411 nan 8.210 nan 0.000 0.405 430 E N 0.095 120.184 120.200 -0.187 0.000 2.110 430 E HA -0.248 4.117 4.350 0.025 0.000 0.193 430 E C 2.200 178.642 176.600 -0.264 0.000 0.988 430 E CA 1.180 57.428 56.400 -0.253 0.000 0.804 430 E CB 0.046 29.557 29.700 -0.315 0.000 0.745 430 E HN 0.548 nan 8.360 nan 0.000 0.458 431 H N 0.468 119.437 119.070 -0.168 0.000 2.363 431 H HA -0.068 4.503 4.556 0.025 0.000 0.301 431 H C 1.703 176.847 175.328 -0.307 0.000 1.074 431 H CA 1.413 57.280 56.048 -0.301 0.000 1.354 431 H CB -0.192 29.482 29.762 -0.147 0.000 1.397 431 H HN 0.241 nan 8.280 nan 0.000 0.516 432 D N 0.660 121.074 120.400 0.022 0.000 2.133 432 D HA -0.126 4.529 4.640 0.025 0.000 0.195 432 D C 2.368 178.627 176.300 -0.068 0.000 0.997 432 D CA 0.746 54.762 54.000 0.026 0.000 0.840 432 D CB -0.350 40.452 40.800 0.002 0.000 0.947 432 D HN 0.328 nan 8.370 nan 0.000 0.452 433 I N -0.084 120.394 120.570 -0.154 0.000 2.202 433 I HA -0.206 3.978 4.170 0.025 0.000 0.242 433 I C 2.339 178.339 176.117 -0.196 0.000 1.091 433 I CA 0.504 61.675 61.300 -0.215 0.000 1.368 433 I CB -0.038 37.798 38.000 -0.272 0.000 1.058 433 I HN -0.102 nan 8.210 nan 0.000 0.410 434 V N 0.450 120.229 119.914 -0.225 0.000 2.407 434 V HA -0.295 3.840 4.120 0.025 0.000 0.248 434 V C 2.463 178.468 176.094 -0.149 0.000 1.055 434 V CA 1.787 63.960 62.300 -0.212 0.000 1.049 434 V CB -0.928 30.733 31.823 -0.270 0.000 0.662 434 V HN 0.427 nan 8.190 nan 0.000 0.455 435 H N 0.360 119.404 119.070 -0.042 0.000 2.363 435 H HA -0.008 4.563 4.556 0.025 0.000 0.301 435 H C 2.441 177.735 175.328 -0.057 0.000 1.074 435 H CA 1.417 57.439 56.048 -0.043 0.000 1.354 435 H CB -0.911 28.831 29.762 -0.034 0.000 1.397 435 H HN 0.446 nan 8.280 nan 0.000 0.516 436 G N 1.109 109.932 108.800 0.038 0.000 2.446 436 G HA2 -0.211 3.763 3.960 0.025 0.000 0.217 436 G HA3 -0.211 3.763 3.960 0.025 0.000 0.217 436 G C 1.943 176.818 174.900 -0.041 0.000 1.168 436 G CA 0.757 45.841 45.100 -0.027 0.000 0.771 436 G HN 0.275 nan 8.290 nan 0.000 0.551 437 L N -0.243 120.939 121.223 -0.069 0.000 2.017 437 L HA -0.137 4.218 4.340 0.025 0.000 0.208 437 L C 3.194 180.047 176.870 -0.028 0.000 1.073 437 L CA 1.334 56.135 54.840 -0.066 0.000 0.745 437 L CB -0.491 41.508 42.059 -0.101 0.000 0.894 437 L HN 0.305 nan 8.230 nan 0.000 0.432 438 Q N -0.455 119.341 119.800 -0.007 0.000 2.170 438 Q HA -0.169 4.186 4.340 0.025 0.000 0.203 438 Q C 2.310 178.317 176.000 0.012 0.000 0.976 438 Q CA 1.438 57.247 55.803 0.010 0.000 0.858 438 Q CB -0.181 28.580 28.738 0.038 0.000 0.907 438 Q HN 0.554 nan 8.270 nan 0.000 0.433 439 A N 0.636 123.462 122.820 0.010 0.000 2.066 439 A HA -0.113 4.222 4.320 0.025 0.000 0.218 439 A C 1.968 179.555 177.584 0.004 0.000 1.157 439 A CA 0.535 52.572 52.037 0.000 0.000 0.670 439 A CB -0.362 18.630 19.000 -0.014 0.000 0.804 439 A HN 0.327 nan 8.150 nan 0.000 0.453 440 L N 0.716 121.943 121.223 0.006 0.000 2.012 440 L HA -0.075 4.280 4.340 0.025 0.000 0.210 440 L C -0.775 176.126 176.870 0.052 0.000 1.073 440 L CA 2.510 57.369 54.840 0.031 0.000 0.748 440 L CB -1.259 40.815 42.059 0.025 0.000 0.891 440 L HN 0.159 nan 8.230 nan 0.000 0.431 441 P HA -0.178 nan 4.420 nan 0.000 0.216 441 P C 1.936 179.260 177.300 0.041 0.000 1.153 441 P CA 2.273 65.392 63.100 0.032 0.000 0.858 441 P CB -0.293 31.419 31.700 0.021 0.000 0.789 442 S N -1.301 114.421 115.700 0.038 0.000 2.414 442 S HA -0.037 4.448 4.470 0.025 0.000 0.227 442 S C 2.002 176.640 174.600 0.064 0.000 1.022 442 S CA 0.400 58.625 58.200 0.041 0.000 0.958 442 S CB -0.771 62.445 63.200 0.027 0.000 0.797 442 S HN -0.056 nan 8.310 nan 0.000 0.493 443 R N 1.079 121.624 120.500 0.075 0.000 2.120 443 R HA 0.159 4.514 4.340 0.025 0.000 0.234 443 R C 2.157 178.645 176.300 0.315 0.000 1.123 443 R CA 1.200 57.384 56.100 0.141 0.000 0.975 443 R CB -0.846 29.478 30.300 0.040 0.000 0.866 443 R HN 0.517 nan 8.270 nan 0.000 0.446 444 I N 0.420 121.107 120.570 0.195 0.000 2.406 444 I HA -0.161 4.024 4.170 0.025 0.000 0.249 444 I C 2.085 178.205 176.117 0.005 0.000 1.122 444 I CA 0.877 62.221 61.300 0.073 0.000 1.431 444 I CB -0.169 37.842 38.000 0.018 0.000 1.087 444 I HN 0.155 nan 8.210 nan 0.000 0.424 445 E N 0.243 120.463 120.200 0.032 0.000 2.160 445 E HA -0.291 4.074 4.350 0.025 0.000 0.195 445 E C 2.079 178.703 176.600 0.039 0.000 0.991 445 E CA 1.063 57.478 56.400 0.025 0.000 0.810 445 E CB 0.103 29.829 29.700 0.043 0.000 0.742 445 E HN 0.279 nan 8.360 nan 0.000 0.466 446 Q N 0.074 119.917 119.800 0.073 0.000 2.016 446 Q HA -0.136 4.219 4.340 0.025 0.000 0.200 446 Q C 1.980 178.019 176.000 0.064 0.000 0.978 446 Q CA 1.368 57.222 55.803 0.085 0.000 0.833 446 Q CB -0.271 28.538 28.738 0.119 0.000 0.895 446 Q HN 0.219 nan 8.270 nan 0.000 0.427 447 M N -0.375 119.256 119.600 0.052 0.000 2.106 447 M HA -0.160 4.334 4.480 0.025 0.000 0.259 447 M C 1.586 177.823 176.300 -0.104 0.000 1.068 447 M CA 1.633 56.876 55.300 -0.094 0.000 1.100 447 M CB -0.425 31.945 32.600 -0.384 0.000 1.351 447 M HN 0.282 nan 8.290 nan 0.000 0.404 448 L N -0.420 120.730 121.223 -0.121 0.000 2.083 448 L HA -0.186 4.169 4.340 0.025 0.000 0.209 448 L C 2.532 179.407 176.870 0.009 0.000 1.083 448 L CA 1.449 56.201 54.840 -0.147 0.000 0.752 448 L CB -1.101 40.801 42.059 -0.261 0.000 0.899 448 L HN 0.575 nan 8.230 nan 0.000 0.433 449 S N -0.485 115.241 115.700 0.043 0.000 2.419 449 S HA -0.210 4.275 4.470 0.025 0.000 0.233 449 S C 1.488 176.130 174.600 0.070 0.000 1.016 449 S CA 0.708 58.955 58.200 0.078 0.000 0.974 449 S CB -0.349 62.891 63.200 0.066 0.000 0.786 449 S HN 0.568 nan 8.310 nan 0.000 0.492 450 Q N 0.744 120.573 119.800 0.049 0.000 2.225 450 Q HA 0.201 4.555 4.340 0.025 0.000 0.222 450 Q C 0.466 176.492 176.000 0.044 0.000 0.887 450 Q CA 0.170 56.000 55.803 0.045 0.000 0.958 450 Q CB 0.013 28.776 28.738 0.042 0.000 1.058 450 Q HN 0.532 nan 8.270 nan 0.000 0.459 451 D N 1.594 122.036 120.400 0.070 0.000 2.178 451 D HA -0.173 4.482 4.640 0.025 0.000 0.201 451 D C 1.498 177.810 176.300 0.020 0.000 0.980 451 D CA 1.150 55.208 54.000 0.096 0.000 0.842 451 D CB 0.414 41.355 40.800 0.236 0.000 0.948 451 D HN -0.063 nan 8.370 nan 0.000 0.472 452 K N 0.204 120.616 120.400 0.020 0.000 2.152 452 K HA -0.108 4.227 4.320 0.025 0.000 0.206 452 K C 2.264 178.837 176.600 -0.045 0.000 1.048 452 K CA 0.652 56.922 56.287 -0.027 0.000 0.933 452 K CB -0.356 32.147 32.500 0.006 0.000 0.721 452 K HN 0.218 nan 8.250 nan 0.000 0.447 453 R N 0.347 120.841 120.500 -0.009 0.000 2.115 453 R HA 0.020 4.375 4.340 0.025 0.000 0.226 453 R C 2.094 178.391 176.300 -0.005 0.000 1.100 453 R CA 0.596 56.697 56.100 0.001 0.000 0.980 453 R CB 0.039 30.355 30.300 0.026 0.000 0.875 453 R HN 0.033 nan 8.270 nan 0.000 0.445 454 I N 0.624 121.190 120.570 -0.007 0.000 2.286 454 I HA -0.189 3.996 4.170 0.025 0.000 0.245 454 I C 2.168 178.238 176.117 -0.078 0.000 1.104 454 I CA 1.253 62.566 61.300 0.022 0.000 1.397 454 I CB -1.149 36.907 38.000 0.093 0.000 1.072 454 I HN 0.303 nan 8.210 nan 0.000 0.417 455 E N 1.221 121.241 120.200 -0.299 0.000 2.097 455 E HA -0.244 4.120 4.350 0.025 0.000 0.196 455 E C 2.280 178.799 176.600 -0.136 0.000 1.000 455 E CA 1.720 57.860 56.400 -0.434 0.000 0.804 455 E CB 0.087 29.441 29.700 -0.576 0.000 0.740 455 E HN 0.446 nan 8.360 nan 0.000 0.454 456 A N 0.673 123.446 122.820 -0.079 0.000 1.898 456 A HA -0.140 4.195 4.320 0.025 0.000 0.216 456 A C 2.099 179.690 177.584 0.011 0.000 1.181 456 A CA 1.125 53.148 52.037 -0.023 0.000 0.620 456 A CB -0.576 18.418 19.000 -0.011 0.000 0.819 456 A HN 0.374 nan 8.150 nan 0.000 0.442 457 L N -0.072 121.163 121.223 0.021 0.000 2.083 457 L HA -0.069 4.285 4.340 0.025 0.000 0.209 457 L C 2.612 179.549 176.870 0.110 0.000 1.083 457 L CA 2.024 56.903 54.840 0.066 0.000 0.752 457 L CB -0.757 41.326 42.059 0.041 0.000 0.899 457 L HN 0.347 nan 8.230 nan 0.000 0.433 458 A N -0.805 122.051 122.820 0.061 0.000 2.024 458 A HA -0.227 4.108 4.320 0.025 0.000 0.220 458 A C 2.090 179.743 177.584 0.115 0.000 1.164 458 A CA 1.729 53.816 52.037 0.085 0.000 0.643 458 A CB -0.590 18.466 19.000 0.094 0.000 0.806 458 A HN 0.649 nan 8.150 nan 0.000 0.451 459 E N -0.170 120.073 120.200 0.071 0.000 2.153 459 E HA -0.183 4.182 4.350 0.025 0.000 0.194 459 E C 0.782 177.405 176.600 0.037 0.000 0.988 459 E CA 1.105 57.531 56.400 0.044 0.000 0.811 459 E CB -0.208 29.503 29.700 0.019 0.000 0.746 459 E HN 0.513 nan 8.360 nan 0.000 0.466 460 D N -0.788 119.648 120.400 0.060 0.000 2.363 460 D HA -0.026 4.629 4.640 0.025 0.000 0.220 460 D C 0.711 176.881 176.300 -0.216 0.000 0.994 460 D CA 0.606 54.567 54.000 -0.066 0.000 0.890 460 D CB 0.102 40.834 40.800 -0.113 0.000 0.906 460 D HN 0.142 nan 8.370 nan 0.000 0.530 461 F N -0.354 119.513 119.950 -0.138 0.000 2.727 461 F HA 0.045 4.588 4.527 0.027 0.000 0.302 461 F C 2.305 178.049 175.800 -0.093 0.000 1.107 461 F CA -0.031 57.891 58.000 -0.130 0.000 1.277 461 F CB 0.071 38.996 39.000 -0.124 0.000 1.079 461 F HN -0.145 nan 8.300 nan 0.000 0.594 462 S N -0.109 115.642 115.700 0.085 0.000 2.442 462 S HA -0.174 4.311 4.470 0.025 0.000 0.236 462 S C 1.295 175.873 174.600 -0.037 0.000 1.007 462 S CA 1.565 59.780 58.200 0.025 0.000 0.965 462 S CB -0.497 62.714 63.200 0.018 0.000 0.773 462 S HN 0.482 nan 8.310 nan 0.000 0.504 463 D N -0.212 120.140 120.400 -0.081 0.000 2.395 463 D HA 0.186 4.841 4.640 0.025 0.000 0.213 463 D C 0.048 176.169 176.300 -0.299 0.000 1.110 463 D CA -0.236 53.676 54.000 -0.148 0.000 0.835 463 D CB -0.035 40.704 40.800 -0.102 0.000 0.965 463 D HN 0.138 nan 8.370 nan 0.000 0.505 464 K N 0.503 120.761 120.400 -0.235 0.000 2.098 464 K HA 0.219 4.554 4.320 0.025 0.000 0.261 464 K C 0.637 177.058 176.600 -0.299 0.000 0.987 464 K CA -0.520 55.618 56.287 -0.249 0.000 0.916 464 K CB 1.141 33.562 32.500 -0.132 0.000 1.039 464 K HN 0.118 nan 8.250 nan 0.000 0.455 465 H N 0.119 119.227 119.070 0.062 0.000 2.740 465 H HA 0.163 4.729 4.556 0.017 0.000 0.265 465 H C 0.110 175.318 175.328 -0.199 0.000 0.978 465 H CA 0.306 56.320 56.048 -0.057 0.000 1.198 465 H CB 0.869 30.564 29.762 -0.111 0.000 1.467 465 H HN 0.450 nan 8.280 nan 0.000 0.511 466 H N -0.450 118.711 119.070 0.152 0.000 2.907 466 H HA 0.709 5.275 4.556 0.017 0.000 0.361 466 H C -0.661 174.734 175.328 0.111 0.000 1.194 466 H CA -0.861 55.253 56.048 0.110 0.000 1.152 466 H CB 2.681 32.470 29.762 0.046 0.000 1.867 466 H HN 0.128 nan 8.280 nan 0.000 0.561 467 A N 1.470 124.452 122.820 0.270 0.000 2.565 467 A HA 0.389 4.724 4.320 0.025 0.000 0.298 467 A C -2.093 175.668 177.584 0.294 0.000 1.062 467 A CA -0.521 51.688 52.037 0.286 0.000 0.723 467 A CB 1.625 20.890 19.000 0.441 0.000 1.282 467 A HN 0.350 nan 8.150 nan 0.000 0.400 468 L N 2.040 123.400 121.223 0.229 0.000 2.313 468 L HA 0.848 5.203 4.340 0.025 0.000 0.283 468 L C -1.646 175.391 176.870 0.277 0.000 1.013 468 L CA -0.481 54.507 54.840 0.248 0.000 0.816 468 L CB 0.685 42.812 42.059 0.114 0.000 1.236 468 L HN 0.524 nan 8.230 nan 0.000 0.419 469 F N 5.731 125.777 119.950 0.159 0.000 2.404 469 F HA 0.571 5.111 4.527 0.022 0.000 0.354 469 F C -0.203 175.705 175.800 0.180 0.000 1.122 469 F CA -0.445 57.649 58.000 0.156 0.000 1.080 469 F CB 1.145 40.208 39.000 0.104 0.000 1.131 469 F HN 0.232 nan 8.300 nan 0.000 0.471 470 L N 2.725 124.117 121.223 0.281 0.000 2.342 470 L HA 0.959 5.313 4.340 0.025 0.000 0.271 470 L C 0.132 177.134 176.870 0.220 0.000 1.008 470 L CA -0.821 54.175 54.840 0.259 0.000 0.818 470 L CB 2.181 44.350 42.059 0.183 0.000 1.296 470 L HN 0.724 nan 8.230 nan 0.000 0.427 471 G N 1.224 110.165 108.800 0.236 0.000 2.720 471 G HA2 0.580 4.555 3.960 0.025 0.000 0.295 471 G HA3 0.580 4.555 3.960 0.025 0.000 0.295 471 G C -2.152 172.844 174.900 0.159 0.000 1.437 471 G CA -0.625 44.578 45.100 0.172 0.000 0.886 471 G HN 0.533 nan 8.290 nan 0.000 0.509 472 R N 0.593 121.130 120.500 0.061 0.000 2.621 472 R HA 0.631 4.985 4.340 0.025 0.000 0.292 472 R C 0.879 177.134 176.300 -0.076 0.000 0.969 472 R CA 0.630 56.740 56.100 0.016 0.000 0.887 472 R CB 1.511 31.817 30.300 0.010 0.000 1.180 472 R HN 1.957 nan 8.270 nan 0.000 0.450 473 G N 3.781 112.511 108.800 -0.115 0.000 2.611 473 G HA2 -0.451 3.524 3.960 0.025 0.000 0.301 473 G HA3 -0.451 3.524 3.960 0.025 0.000 0.301 473 G C 0.315 174.561 174.900 -1.089 0.000 1.233 473 G CA 0.787 45.617 45.100 -0.450 0.000 0.993 473 G HN 0.884 nan 8.290 nan 0.000 0.553 474 D N 0.245 120.028 120.400 -1.029 0.000 2.378 474 D HA 0.022 4.677 4.640 0.025 0.000 0.222 474 D C 1.881 177.934 176.300 -0.412 0.000 0.980 474 D CA 1.749 55.242 54.000 -0.845 0.000 0.907 474 D CB -0.039 40.450 40.800 -0.517 0.000 0.899 474 D HN 0.467 nan 8.370 nan 0.000 0.527 475 Q N -1.091 118.548 119.800 -0.268 0.000 2.356 475 Q HA -0.001 4.354 4.340 0.025 0.000 0.205 475 Q C 1.106 177.079 176.000 -0.045 0.000 0.901 475 Q CA -0.051 55.677 55.803 -0.124 0.000 0.938 475 Q CB -0.195 28.485 28.738 -0.098 0.000 1.081 475 Q HN 0.478 nan 8.270 nan 0.000 0.517 476 Y N 2.906 123.104 120.300 -0.170 0.000 2.165 476 Y HA -0.093 4.472 4.550 0.024 0.000 0.286 476 Y C -0.942 174.947 175.900 -0.017 0.000 1.155 476 Y CA 1.200 59.267 58.100 -0.055 0.000 1.164 476 Y CB -1.064 37.380 38.460 -0.026 0.000 0.978 476 Y HN 0.058 nan 8.280 nan 0.000 0.513 477 P HA -0.131 nan 4.420 nan 0.000 0.223 477 P C 1.615 178.794 177.300 -0.202 0.000 1.151 477 P CA 1.326 64.205 63.100 -0.369 0.000 0.787 477 P CB 0.025 31.605 31.700 -0.202 0.000 0.788 478 I N -0.568 119.935 120.570 -0.112 0.000 2.406 478 I HA -0.059 4.126 4.170 0.025 0.000 0.249 478 I C 2.155 178.238 176.117 -0.057 0.000 1.122 478 I CA 0.957 62.238 61.300 -0.032 0.000 1.431 478 I CB -1.780 36.238 38.000 0.029 0.000 1.087 478 I HN -0.094 nan 8.210 nan 0.000 0.424 479 A N 1.061 123.869 122.820 -0.020 0.000 1.930 479 A HA -0.133 4.201 4.320 0.025 0.000 0.217 479 A C 2.394 179.918 177.584 -0.100 0.000 1.175 479 A CA 1.111 53.200 52.037 0.087 0.000 0.627 479 A CB -0.745 18.375 19.000 0.199 0.000 0.815 479 A HN 0.358 nan 8.150 nan 0.000 0.443 480 L N -0.829 120.260 121.223 -0.224 0.000 2.012 480 L HA -0.229 4.126 4.340 0.025 0.000 0.210 480 L C 2.679 179.386 176.870 -0.273 0.000 1.073 480 L CA 1.924 56.613 54.840 -0.252 0.000 0.748 480 L CB -0.454 41.422 42.059 -0.305 0.000 0.891 480 L HN 0.503 nan 8.230 nan 0.000 0.431 481 E N 0.330 120.356 120.200 -0.290 0.000 2.204 481 E HA -0.136 4.229 4.350 0.025 0.000 0.194 481 E C 2.024 178.380 176.600 -0.406 0.000 0.989 481 E CA 1.303 57.471 56.400 -0.386 0.000 0.824 481 E CB -0.200 29.163 29.700 -0.563 0.000 0.756 481 E HN 0.345 nan 8.360 nan 0.000 0.477 482 G N -0.060 108.499 108.800 -0.401 0.000 2.408 482 G HA2 -0.094 3.881 3.960 0.025 0.000 0.215 482 G HA3 -0.094 3.881 3.960 0.025 0.000 0.215 482 G C 1.661 175.937 174.900 -1.039 0.000 1.156 482 G CA 0.594 45.408 45.100 -0.477 0.000 0.793 482 G HN 0.404 nan 8.290 nan 0.000 0.535 483 A N 0.588 122.613 122.820 -1.326 0.000 1.898 483 A HA 0.107 4.442 4.320 0.025 0.000 0.216 483 A C 2.305 179.616 177.584 -0.455 0.000 1.181 483 A CA 1.541 52.927 52.037 -1.086 0.000 0.620 483 A CB -0.424 18.168 19.000 -0.680 0.000 0.819 483 A HN 0.408 nan 8.150 nan 0.000 0.442 484 L N -0.104 120.914 121.223 -0.340 0.000 2.012 484 L HA -0.175 4.180 4.340 0.025 0.000 0.210 484 L C 2.134 178.892 176.870 -0.188 0.000 1.073 484 L CA 2.188 56.907 54.840 -0.201 0.000 0.748 484 L CB -0.545 41.407 42.059 -0.179 0.000 0.891 484 L HN 0.182 nan 8.230 nan 0.000 0.431 485 K N -0.567 119.688 120.400 -0.241 0.000 2.063 485 K HA -0.167 4.168 4.320 0.025 0.000 0.208 485 K C 2.149 178.669 176.600 -0.133 0.000 1.048 485 K CA 1.534 57.714 56.287 -0.177 0.000 0.928 485 K CB -0.891 31.499 32.500 -0.184 0.000 0.713 485 K HN 0.302 nan 8.250 nan 0.000 0.442 486 L N 1.923 123.052 121.223 -0.157 0.000 2.093 486 L HA -0.131 4.224 4.340 0.025 0.000 0.208 486 L C 2.105 178.960 176.870 -0.025 0.000 1.085 486 L CA 1.738 56.539 54.840 -0.064 0.000 0.755 486 L CB -0.283 41.783 42.059 0.013 0.000 0.904 486 L HN 0.048 nan 8.230 nan 0.000 0.435 487 K N -0.596 119.792 120.400 -0.020 0.000 2.032 487 K HA -0.213 4.121 4.320 0.025 0.000 0.209 487 K C 2.040 178.689 176.600 0.082 0.000 1.048 487 K CA 1.945 58.263 56.287 0.051 0.000 0.927 487 K CB -0.178 32.339 32.500 0.029 0.000 0.712 487 K HN 0.430 nan 8.250 nan 0.000 0.441 488 E N 0.340 120.554 120.200 0.024 0.000 2.051 488 E HA -0.185 4.179 4.350 0.025 0.000 0.192 488 E C 1.963 178.602 176.600 0.066 0.000 0.991 488 E CA 1.635 58.066 56.400 0.051 0.000 0.799 488 E CB -0.002 29.690 29.700 -0.013 0.000 0.748 488 E HN 0.469 nan 8.360 nan 0.000 0.449 489 I N -2.823 117.702 120.570 -0.074 0.000 4.181 489 I HA 0.153 4.337 4.170 0.025 0.000 0.331 489 I C 1.806 177.635 176.117 -0.479 0.000 1.312 489 I CA 0.214 61.385 61.300 -0.216 0.000 1.146 489 I CB 0.647 38.553 38.000 -0.156 0.000 1.074 489 I HN -0.088 nan 8.210 nan 0.000 0.402 490 S N -0.762 114.714 115.700 -0.374 0.000 2.505 490 S HA 0.115 4.600 4.470 0.025 0.000 0.216 490 S C 0.692 175.058 174.600 -0.390 0.000 1.018 490 S CA -0.070 57.883 58.200 -0.413 0.000 0.911 490 S CB -0.298 62.809 63.200 -0.156 0.000 0.818 490 S HN 0.473 nan 8.310 nan 0.000 0.497 491 Y N -0.142 120.161 120.300 0.006 0.000 4.490 491 Y HA -0.157 4.405 4.550 0.020 0.000 0.233 491 Y C 0.145 176.071 175.900 0.042 0.000 1.101 491 Y CA -0.581 57.526 58.100 0.012 0.000 2.010 491 Y CB -2.959 35.503 38.460 0.004 0.000 1.622 491 Y HN 0.399 nan 8.280 nan 0.000 0.675 492 I N 0.731 121.392 120.570 0.151 0.000 2.532 492 I HA 0.113 4.297 4.170 0.025 0.000 0.292 492 I C 1.340 177.581 176.117 0.207 0.000 1.014 492 I CA -0.468 60.927 61.300 0.159 0.000 1.340 492 I CB 0.887 38.972 38.000 0.142 0.000 1.422 492 I HN 0.267 nan 8.210 nan 0.000 0.528 493 H N 6.067 125.165 119.070 0.047 0.000 3.092 493 H HA 0.399 4.968 4.556 0.021 0.000 0.263 493 H C -0.384 175.026 175.328 0.136 0.000 1.611 493 H CA -0.769 55.310 56.048 0.052 0.000 1.457 493 H CB 0.196 29.941 29.762 -0.029 0.000 1.731 493 H HN 0.681 nan 8.280 nan 0.000 0.532 494 A N 4.731 127.718 122.820 0.278 0.000 2.274 494 A HA 0.280 4.615 4.320 0.025 0.000 0.309 494 A C -0.254 177.431 177.584 0.167 0.000 1.226 494 A CA -0.661 51.512 52.037 0.228 0.000 0.853 494 A CB 0.838 19.958 19.000 0.200 0.000 1.146 494 A HN 0.839 nan 8.150 nan 0.000 0.518 495 E N 1.757 122.060 120.200 0.171 0.000 2.256 495 E HA 0.668 5.033 4.350 0.025 0.000 0.267 495 E C -0.554 176.203 176.600 0.261 0.000 0.892 495 E CA -0.786 55.722 56.400 0.179 0.000 0.775 495 E CB 1.902 31.699 29.700 0.161 0.000 1.207 495 E HN 0.827 nan 8.360 nan 0.000 0.420 496 A N 3.075 126.033 122.820 0.231 0.000 2.306 496 A HA 0.617 4.952 4.320 0.025 0.000 0.330 496 A C -1.673 176.175 177.584 0.440 0.000 1.146 496 A CA -0.302 51.916 52.037 0.303 0.000 0.827 496 A CB 0.580 19.657 19.000 0.128 0.000 1.178 496 A HN 0.616 nan 8.150 nan 0.000 0.490 497 Y N -0.339 120.140 120.300 0.300 0.000 2.562 497 Y HA 0.532 5.097 4.550 0.026 0.000 0.345 497 Y C 0.393 176.464 175.900 0.284 0.000 1.045 497 Y CA -0.203 58.061 58.100 0.274 0.000 1.028 497 Y CB 2.021 40.584 38.460 0.170 0.000 1.297 497 Y HN 0.960 nan 8.280 nan 0.000 0.463 498 A N 1.900 124.741 122.820 0.036 0.000 2.477 498 A HA 0.479 4.814 4.320 0.025 0.000 0.246 498 A C 1.082 178.733 177.584 0.111 0.000 1.078 498 A CA 0.377 52.328 52.037 -0.144 0.000 0.770 498 A CB 0.017 18.747 19.000 -0.450 0.000 1.011 498 A HN 1.129 nan 8.150 nan 0.000 0.494 499 A N 2.842 125.728 122.820 0.110 0.000 1.940 499 A HA 0.035 4.370 4.320 0.025 0.000 0.219 499 A C 2.108 179.754 177.584 0.103 0.000 1.176 499 A CA 2.107 54.216 52.037 0.120 0.000 0.631 499 A CB -0.961 18.089 19.000 0.082 0.000 0.814 499 A HN 1.429 nan 8.150 nan 0.000 0.446 500 G N -1.272 107.577 108.800 0.081 0.000 2.598 500 G HA2 -0.035 3.940 3.960 0.025 0.000 0.215 500 G HA3 -0.035 3.940 3.960 0.025 0.000 0.215 500 G C 1.132 176.141 174.900 0.182 0.000 1.131 500 G CA 0.614 45.772 45.100 0.096 0.000 0.785 500 G HN 0.496 nan 8.290 nan 0.000 0.539 501 E N -0.257 120.085 120.200 0.236 0.000 2.474 501 E HA 0.093 4.458 4.350 0.025 0.000 0.195 501 E C 2.119 178.915 176.600 0.326 0.000 1.039 501 E CA -0.379 56.258 56.400 0.395 0.000 0.881 501 E CB 0.337 30.270 29.700 0.389 0.000 0.970 501 E HN 0.373 nan 8.360 nan 0.000 0.486 502 L N 2.466 123.797 121.223 0.180 0.000 2.051 502 L HA -0.245 4.110 4.340 0.025 0.000 0.214 502 L C 2.020 178.862 176.870 -0.047 0.000 1.076 502 L CA 2.080 56.931 54.840 0.020 0.000 0.758 502 L CB -0.312 41.752 42.059 0.009 0.000 0.890 502 L HN 0.014 nan 8.230 nan 0.000 0.433 503 K N -2.304 118.045 120.400 -0.085 0.000 2.365 503 K HA -0.090 4.245 4.320 0.025 0.000 0.199 503 K C 0.794 177.265 176.600 -0.215 0.000 1.045 503 K CA 0.968 57.142 56.287 -0.188 0.000 0.962 503 K CB -0.524 31.799 32.500 -0.295 0.000 0.759 503 K HN 0.460 nan 8.250 nan 0.000 0.469 504 H N 0.257 119.355 119.070 0.047 0.000 2.660 504 H HA 0.201 4.771 4.556 0.024 0.000 0.310 504 H C 0.890 176.251 175.328 0.056 0.000 1.080 504 H CA 0.741 56.825 56.048 0.060 0.000 1.145 504 H CB 0.804 30.620 29.762 0.091 0.000 1.432 504 H HN 0.613 nan 8.280 nan 0.000 0.542 505 G N 0.805 109.643 108.800 0.064 0.000 3.400 505 G HA2 -0.177 3.798 3.960 0.025 0.000 0.111 505 G HA3 -0.177 3.798 3.960 0.025 0.000 0.111 505 G C -1.430 173.419 174.900 -0.086 0.000 2.370 505 G CA -0.355 44.752 45.100 0.012 0.000 1.153 505 G HN 0.134 nan 8.290 nan 0.000 0.329 506 P HA 0.033 nan 4.420 nan 0.000 0.222 506 P C 1.908 179.108 177.300 -0.165 0.000 1.142 506 P CA 0.637 63.574 63.100 -0.271 0.000 0.788 506 P CB 0.002 31.370 31.700 -0.554 0.000 0.767 507 L N -0.107 121.042 121.223 -0.124 0.000 2.131 507 L HA -0.043 4.311 4.340 0.025 0.000 0.210 507 L C 2.270 179.095 176.870 -0.076 0.000 1.092 507 L CA 1.554 56.340 54.840 -0.090 0.000 0.759 507 L CB -1.549 40.464 42.059 -0.077 0.000 0.903 507 L HN -0.083 nan 8.230 nan 0.000 0.435 508 A N -0.981 121.798 122.820 -0.070 0.000 2.019 508 A HA -0.147 4.188 4.320 0.025 0.000 0.219 508 A C 2.155 179.699 177.584 -0.066 0.000 1.164 508 A CA 1.651 53.654 52.037 -0.056 0.000 0.644 508 A CB -0.655 18.321 19.000 -0.041 0.000 0.805 508 A HN 0.498 nan 8.150 nan 0.000 0.449 509 L N -0.183 120.988 121.223 -0.086 0.000 2.341 509 L HA 0.070 4.425 4.340 0.025 0.000 0.214 509 L C 0.072 176.871 176.870 -0.117 0.000 1.115 509 L CA -0.309 54.467 54.840 -0.107 0.000 0.820 509 L CB -0.416 41.565 42.059 -0.130 0.000 0.944 509 L HN 0.184 nan 8.230 nan 0.000 0.452 510 I N 1.970 122.484 120.570 -0.093 0.000 2.618 510 I HA 0.040 4.225 4.170 0.025 0.000 0.284 510 I C 0.036 176.112 176.117 -0.067 0.000 1.146 510 I CA 0.396 61.650 61.300 -0.077 0.000 1.425 510 I CB -0.090 37.876 38.000 -0.057 0.000 1.383 510 I HN 0.223 nan 8.210 nan 0.000 0.562 511 D N 4.310 124.672 120.400 -0.064 0.000 2.921 511 D HA 0.434 5.089 4.640 0.025 0.000 0.329 511 D C 0.400 176.681 176.300 -0.031 0.000 1.293 511 D CA -0.364 53.609 54.000 -0.046 0.000 0.964 511 D CB 0.428 41.201 40.800 -0.045 0.000 1.435 511 D HN 0.275 nan 8.370 nan 0.000 0.548 512 A N -0.771 122.036 122.820 -0.021 0.000 2.067 512 A HA -0.051 4.283 4.320 0.025 0.000 0.219 512 A C 1.432 179.004 177.584 -0.021 0.000 1.158 512 A CA 1.904 53.931 52.037 -0.017 0.000 0.661 512 A CB -0.788 18.204 19.000 -0.012 0.000 0.801 512 A HN 0.534 nan 8.150 nan 0.000 0.452 513 D N -1.663 118.735 120.400 -0.002 0.000 2.339 513 D HA 0.111 4.766 4.640 0.025 0.000 0.217 513 D C 0.430 176.765 176.300 0.058 0.000 1.050 513 D CA 0.163 54.186 54.000 0.038 0.000 0.856 513 D CB -0.098 40.774 40.800 0.120 0.000 0.922 513 D HN 0.350 nan 8.370 nan 0.000 0.518 514 M N 1.522 121.122 119.600 -0.000 0.000 2.126 514 M HA 0.313 4.808 4.480 0.025 0.000 0.217 514 M C -2.665 173.640 176.300 0.008 0.000 0.873 514 M CA -1.969 53.341 55.300 0.017 0.000 0.707 514 M CB 1.576 34.145 32.600 -0.052 0.000 1.515 514 M HN -0.274 nan 8.290 nan 0.000 0.369 515 P HA 0.045 nan 4.420 nan 0.000 0.266 515 P C -0.841 176.521 177.300 0.103 0.000 1.195 515 P CA -0.020 63.076 63.100 -0.006 0.000 0.768 515 P CB 0.885 32.316 31.700 -0.449 0.000 0.838 516 V N 5.405 125.420 119.914 0.168 0.000 2.347 516 V HA 0.298 4.433 4.120 0.025 0.000 0.280 516 V C 0.743 176.947 176.094 0.183 0.000 1.021 516 V CA -0.530 61.849 62.300 0.132 0.000 0.847 516 V CB 0.878 32.749 31.823 0.079 0.000 0.990 516 V HN 0.399 nan 8.190 nan 0.000 0.444 517 I N 5.149 125.747 120.570 0.045 0.000 2.385 517 I HA 0.489 4.674 4.170 0.025 0.000 0.294 517 I C -0.503 175.656 176.117 0.070 0.000 0.988 517 I CA -0.607 60.705 61.300 0.019 0.000 1.265 517 I CB 1.890 39.639 38.000 -0.418 0.000 1.388 517 I HN 0.294 nan 8.210 nan 0.000 0.480 518 V N 6.599 126.612 119.914 0.164 0.000 2.540 518 V HA 0.336 4.471 4.120 0.025 0.000 0.302 518 V C -0.197 176.030 176.094 0.222 0.000 1.035 518 V CA -0.754 61.636 62.300 0.149 0.000 0.873 518 V CB 1.915 33.785 31.823 0.079 0.000 0.992 518 V HN 0.381 nan 8.190 nan 0.000 0.428 519 V N 3.754 123.765 119.914 0.161 0.000 2.294 519 V HA 0.623 4.757 4.120 0.025 0.000 0.272 519 V C 0.804 176.863 176.094 -0.058 0.000 1.027 519 V CA -0.008 62.361 62.300 0.114 0.000 0.823 519 V CB 0.556 32.429 31.823 0.084 0.000 1.030 519 V HN 1.424 nan 8.190 nan 0.000 0.457 520 A N 5.706 128.451 122.820 -0.125 0.000 2.519 520 A HA -0.099 4.236 4.320 0.025 0.000 0.297 520 A C -1.495 176.039 177.584 -0.084 0.000 1.472 520 A CA 0.160 52.025 52.037 -0.287 0.000 0.739 520 A CB -1.581 16.901 19.000 -0.864 0.000 1.096 520 A HN 0.636 nan 8.150 nan 0.000 0.414 521 P HA 0.366 nan 4.420 nan 0.000 0.277 521 P C 0.195 177.591 177.300 0.160 0.000 1.240 521 P CA -0.346 62.787 63.100 0.054 0.000 0.798 521 P CB 0.700 32.405 31.700 0.007 0.000 0.979 522 N N 1.083 119.865 118.700 0.138 0.000 2.418 522 N HA 0.008 4.762 4.740 0.025 0.000 0.283 522 N C 0.865 176.553 175.510 0.296 0.000 1.267 522 N CA -0.350 52.824 53.050 0.207 0.000 0.975 522 N CB -0.718 37.839 38.487 0.117 0.000 1.167 522 N HN 0.324 nan 8.380 nan 0.000 0.581 523 N N -0.781 118.114 118.700 0.325 0.000 2.084 523 N HA -0.232 4.523 4.740 0.025 0.000 0.190 523 N C 1.285 176.885 175.510 0.149 0.000 1.030 523 N CA 1.298 54.554 53.050 0.343 0.000 0.849 523 N CB -0.083 38.553 38.487 0.249 0.000 1.012 523 N HN 0.676 nan 8.380 nan 0.000 0.423 524 E N 0.311 120.572 120.200 0.102 0.000 2.058 524 E HA -0.215 4.150 4.350 0.025 0.000 0.194 524 E C 1.938 178.556 176.600 0.031 0.000 0.997 524 E CA 1.043 57.477 56.400 0.056 0.000 0.801 524 E CB -0.397 29.333 29.700 0.051 0.000 0.746 524 E HN 0.422 nan 8.360 nan 0.000 0.450 525 L N 0.981 122.222 121.223 0.031 0.000 2.005 525 L HA -0.131 4.224 4.340 0.025 0.000 0.207 525 L C 2.613 179.460 176.870 -0.037 0.000 1.072 525 L CA 1.477 56.321 54.840 0.007 0.000 0.744 525 L CB -1.036 41.033 42.059 0.017 0.000 0.895 525 L HN 0.265 nan 8.230 nan 0.000 0.433 526 L N -0.080 121.094 121.223 -0.082 0.000 2.079 526 L HA -0.222 4.133 4.340 0.025 0.000 0.210 526 L C 2.402 179.178 176.870 -0.156 0.000 1.081 526 L CA 1.774 56.487 54.840 -0.212 0.000 0.752 526 L CB -0.758 40.969 42.059 -0.554 0.000 0.896 526 L HN 0.441 nan 8.230 nan 0.000 0.433 527 E N -0.662 119.489 120.200 -0.082 0.000 2.077 527 E HA -0.255 4.110 4.350 0.025 0.000 0.193 527 E C 2.127 178.696 176.600 -0.052 0.000 0.989 527 E CA 1.409 57.776 56.400 -0.055 0.000 0.800 527 E CB -0.098 29.595 29.700 -0.012 0.000 0.746 527 E HN 0.541 nan 8.360 nan 0.000 0.452 528 K N 0.634 121.011 120.400 -0.040 0.000 2.026 528 K HA -0.105 4.230 4.320 0.025 0.000 0.208 528 K C 2.258 178.829 176.600 -0.048 0.000 1.048 528 K CA 0.989 57.255 56.287 -0.035 0.000 0.929 528 K CB -0.164 32.324 32.500 -0.020 0.000 0.713 528 K HN 0.097 nan 8.250 nan 0.000 0.439 529 L N 1.007 122.197 121.223 -0.055 0.000 2.083 529 L HA -0.200 4.154 4.340 0.025 0.000 0.209 529 L C 2.484 179.307 176.870 -0.078 0.000 1.083 529 L CA 1.059 55.864 54.840 -0.060 0.000 0.752 529 L CB -0.404 41.621 42.059 -0.057 0.000 0.899 529 L HN 0.114 nan 8.230 nan 0.000 0.433 530 K N 0.040 120.382 120.400 -0.098 0.000 2.103 530 K HA -0.125 4.210 4.320 0.025 0.000 0.204 530 K C 2.313 178.865 176.600 -0.079 0.000 1.052 530 K CA 1.564 57.789 56.287 -0.104 0.000 0.945 530 K CB -0.306 32.123 32.500 -0.119 0.000 0.722 530 K HN 0.032 nan 8.250 nan 0.000 0.443 531 S N 0.047 115.708 115.700 -0.065 0.000 2.382 531 S HA -0.114 4.371 4.470 0.025 0.000 0.228 531 S C 1.623 176.191 174.600 -0.054 0.000 1.027 531 S CA 1.729 59.897 58.200 -0.053 0.000 0.991 531 S CB -0.448 62.726 63.200 -0.043 0.000 0.823 531 S HN 0.538 nan 8.310 nan 0.000 0.469 532 N N 0.246 118.912 118.700 -0.056 0.000 2.084 532 N HA -0.053 4.701 4.740 0.025 0.000 0.190 532 N C 1.661 177.137 175.510 -0.057 0.000 1.030 532 N CA 1.397 54.414 53.050 -0.056 0.000 0.849 532 N CB -0.224 38.231 38.487 -0.054 0.000 1.012 532 N HN 0.295 nan 8.380 nan 0.000 0.423 533 I N 1.723 122.255 120.570 -0.062 0.000 2.454 533 I HA -0.182 4.003 4.170 0.025 0.000 0.254 533 I C 1.945 178.024 176.117 -0.064 0.000 1.156 533 I CA 1.226 62.487 61.300 -0.064 0.000 1.433 533 I CB -0.110 37.845 38.000 -0.076 0.000 1.082 533 I HN 0.093 nan 8.210 nan 0.000 0.432 534 E N 0.455 120.617 120.200 -0.064 0.000 2.110 534 E HA -0.236 4.129 4.350 0.025 0.000 0.193 534 E C 2.038 178.609 176.600 -0.048 0.000 0.988 534 E CA 1.072 57.438 56.400 -0.057 0.000 0.804 534 E CB -0.241 29.427 29.700 -0.054 0.000 0.745 534 E HN 0.604 nan 8.360 nan 0.000 0.458 535 E N 0.268 120.440 120.200 -0.047 0.000 2.219 535 E HA -0.149 4.216 4.350 0.025 0.000 0.198 535 E C 1.563 178.139 176.600 -0.041 0.000 0.998 535 E CA 1.323 57.698 56.400 -0.042 0.000 0.818 535 E CB 0.056 29.730 29.700 -0.044 0.000 0.741 535 E HN 0.155 nan 8.360 nan 0.000 0.477 536 V N -1.726 118.162 119.914 -0.044 0.000 3.043 536 V HA 0.265 4.400 4.120 0.025 0.000 0.357 536 V C 1.491 177.561 176.094 -0.040 0.000 1.372 536 V CA -0.256 62.019 62.300 -0.041 0.000 1.214 536 V CB 0.307 32.104 31.823 -0.044 0.000 1.224 536 V HN 0.036 nan 8.190 nan 0.000 0.507 537 R N 1.412 121.887 120.500 -0.040 0.000 2.092 537 R HA -0.026 4.329 4.340 0.025 0.000 0.231 537 R C 2.121 178.402 176.300 -0.031 0.000 1.119 537 R CA 1.703 57.779 56.100 -0.039 0.000 0.970 537 R CB -0.317 29.958 30.300 -0.041 0.000 0.864 537 R HN 0.597 nan 8.270 nan 0.000 0.440 538 A N 1.028 123.831 122.820 -0.028 0.000 2.076 538 A HA -0.129 4.206 4.320 0.025 0.000 0.220 538 A C 1.701 179.272 177.584 -0.022 0.000 1.160 538 A CA 1.200 53.223 52.037 -0.023 0.000 0.653 538 A CB -0.253 18.734 19.000 -0.022 0.000 0.801 538 A HN 0.337 nan 8.150 nan 0.000 0.455 539 R N -1.504 118.981 120.500 -0.025 0.000 2.466 539 R HA 0.266 4.621 4.340 0.025 0.000 0.279 539 R C 0.897 177.184 176.300 -0.023 0.000 0.976 539 R CA 0.429 56.515 56.100 -0.024 0.000 1.081 539 R CB 0.037 30.320 30.300 -0.029 0.000 1.215 539 R HN 0.625 nan 8.270 nan 0.000 0.546 540 G N 1.081 109.867 108.800 -0.023 0.000 2.198 540 G HA2 -0.246 3.728 3.960 0.025 0.000 0.257 540 G HA3 -0.246 3.728 3.960 0.025 0.000 0.257 540 G C 0.358 175.246 174.900 -0.020 0.000 1.042 540 G CA -0.044 45.045 45.100 -0.019 0.000 0.791 540 G HN 0.485 nan 8.290 nan 0.000 0.502 541 G N -0.746 108.037 108.800 -0.029 0.000 2.406 541 G HA2 0.503 4.478 3.960 0.025 0.000 0.251 541 G HA3 0.503 4.478 3.960 0.025 0.000 0.251 541 G C -0.031 174.849 174.900 -0.034 0.000 1.271 541 G CA -0.009 45.074 45.100 -0.028 0.000 0.859 541 G HN 0.526 nan 8.290 nan 0.000 0.540 542 Q N 0.923 120.715 119.800 -0.013 0.000 2.347 542 Q HA 0.397 4.752 4.340 0.025 0.000 0.271 542 Q C -0.802 175.184 176.000 -0.024 0.000 1.064 542 Q CA -0.661 55.115 55.803 -0.045 0.000 0.800 542 Q CB 2.865 31.602 28.738 -0.002 0.000 1.304 542 Q HN 0.416 nan 8.270 nan 0.000 0.438 543 L N 2.732 123.872 121.223 -0.138 0.000 2.295 543 L HA 0.461 4.815 4.340 0.025 0.000 0.285 543 L C -1.237 175.525 176.870 -0.181 0.000 1.035 543 L CA -0.712 54.079 54.840 -0.082 0.000 0.806 543 L CB 0.636 42.624 42.059 -0.118 0.000 1.214 543 L HN 0.589 nan 8.230 nan 0.000 0.426 544 Y N 2.602 122.941 120.300 0.064 0.000 2.388 544 Y HA 0.409 4.973 4.550 0.023 0.000 0.328 544 Y C -0.211 175.670 175.900 -0.032 0.000 0.963 544 Y CA -0.816 57.317 58.100 0.055 0.000 1.240 544 Y CB 1.672 40.213 38.460 0.136 0.000 1.118 544 Y HN 0.128 nan 8.280 nan 0.000 0.484 545 V N 4.871 124.791 119.914 0.010 0.000 2.357 545 V HA 0.315 4.450 4.120 0.025 0.000 0.284 545 V C -0.516 175.583 176.094 0.009 0.000 1.018 545 V CA -1.010 61.306 62.300 0.027 0.000 0.841 545 V CB 0.464 32.266 31.823 -0.034 0.000 0.991 545 V HN 0.473 nan 8.190 nan 0.000 0.437 546 F N 3.755 123.820 119.950 0.192 0.000 2.421 546 F HA 0.698 5.239 4.527 0.023 0.000 0.358 546 F C 0.650 176.675 175.800 0.376 0.000 1.115 546 F CA 0.166 58.342 58.000 0.294 0.000 1.160 546 F CB 1.167 40.382 39.000 0.357 0.000 1.123 546 F HN 0.631 nan 8.300 nan 0.000 0.508 547 A N 2.468 125.599 122.820 0.518 0.000 2.604 547 A HA 0.405 4.740 4.320 0.025 0.000 0.295 547 A C -1.362 176.472 177.584 0.417 0.000 1.067 547 A CA -0.944 51.378 52.037 0.476 0.000 0.683 547 A CB 1.038 20.335 19.000 0.496 0.000 1.281 547 A HN 0.467 nan 8.150 nan 0.000 0.407 548 D N 1.114 121.731 120.400 0.362 0.000 2.451 548 D HA -0.031 4.624 4.640 0.025 0.000 0.254 548 D C 1.292 177.673 176.300 0.136 0.000 1.204 548 D CA 0.555 54.709 54.000 0.256 0.000 0.896 548 D CB 0.967 41.884 40.800 0.195 0.000 1.136 548 D HN 0.613 nan 8.370 nan 0.000 0.499 549 Q N 3.095 122.978 119.800 0.138 0.000 2.217 549 Q HA -0.251 4.104 4.340 0.025 0.000 0.209 549 Q C 0.473 176.471 176.000 -0.003 0.000 0.988 549 Q CA 1.698 57.542 55.803 0.068 0.000 0.878 549 Q CB 0.156 28.939 28.738 0.074 0.000 0.909 549 Q HN 0.482 nan 8.270 nan 0.000 0.424 550 D N 0.055 120.464 120.400 0.015 0.000 2.309 550 D HA -0.104 4.551 4.640 0.025 0.000 0.212 550 D C 1.408 177.627 176.300 -0.135 0.000 0.968 550 D CA 1.051 55.026 54.000 -0.042 0.000 0.882 550 D CB -0.141 40.649 40.800 -0.017 0.000 0.918 550 D HN 0.450 nan 8.370 nan 0.000 0.503 551 A N -0.110 122.557 122.820 -0.254 0.000 2.119 551 A HA 0.291 4.626 4.320 0.025 0.000 0.217 551 A C 1.951 179.169 177.584 -0.610 0.000 1.153 551 A CA 1.231 52.927 52.037 -0.569 0.000 0.692 551 A CB -0.380 17.940 19.000 -1.133 0.000 0.799 551 A HN 0.271 nan 8.150 nan 0.000 0.458 552 G N -2.016 106.560 108.800 -0.373 0.000 2.143 552 G HA2 -0.238 3.737 3.960 0.025 0.000 0.248 552 G HA3 -0.238 3.737 3.960 0.025 0.000 0.248 552 G C -0.095 174.735 174.900 -0.116 0.000 0.991 552 G CA 0.130 45.112 45.100 -0.197 0.000 0.689 552 G HN 0.281 nan 8.290 nan 0.000 0.522 553 F N -0.244 119.720 119.950 0.024 0.000 2.459 553 F HA 0.536 5.078 4.527 0.026 0.000 0.346 553 F C 0.890 176.690 175.800 0.001 0.000 1.128 553 F CA -1.029 56.977 58.000 0.010 0.000 1.268 553 F CB 1.274 40.282 39.000 0.013 0.000 1.161 553 F HN -0.014 nan 8.300 nan 0.000 0.583 554 V N 2.073 122.106 119.914 0.200 0.000 2.540 554 V HA 0.327 4.462 4.120 0.025 0.000 0.302 554 V C -0.213 175.896 176.094 0.025 0.000 1.035 554 V CA -1.125 61.228 62.300 0.088 0.000 0.873 554 V CB 1.762 33.617 31.823 0.053 0.000 0.992 554 V HN 0.777 nan 8.190 nan 0.000 0.428 555 S N 3.206 118.909 115.700 0.005 0.000 2.562 555 S HA 0.425 4.910 4.470 0.025 0.000 0.281 555 S C 0.415 174.963 174.600 -0.086 0.000 1.333 555 S CA -0.268 57.896 58.200 -0.061 0.000 1.052 555 S CB 0.806 63.991 63.200 -0.024 0.000 0.884 555 S HN 1.047 nan 8.310 nan 0.000 0.506 556 S N 0.690 116.286 115.700 -0.174 0.000 2.810 556 S HA 0.433 4.918 4.470 0.025 0.000 0.315 556 S C 0.560 175.027 174.600 -0.221 0.000 1.138 556 S CA -0.599 57.506 58.200 -0.158 0.000 0.889 556 S CB 0.833 63.944 63.200 -0.147 0.000 1.236 556 S HN 0.621 nan 8.310 nan 0.000 0.548 557 D N 0.984 121.298 120.400 -0.143 0.000 2.178 557 D HA -0.160 4.495 4.640 0.025 0.000 0.201 557 D C 0.780 176.965 176.300 -0.192 0.000 0.980 557 D CA 1.555 55.495 54.000 -0.101 0.000 0.842 557 D CB -0.733 40.037 40.800 -0.049 0.000 0.948 557 D HN 0.648 nan 8.370 nan 0.000 0.472 558 N N -0.411 118.116 118.700 -0.287 0.000 2.282 558 N HA 0.099 4.854 4.740 0.025 0.000 0.240 558 N C -0.249 174.947 175.510 -0.524 0.000 1.182 558 N CA -0.376 52.485 53.050 -0.315 0.000 0.874 558 N CB 0.182 38.572 38.487 -0.162 0.000 1.126 558 N HN 0.279 nan 8.380 nan 0.000 0.516 559 M N 1.162 120.293 119.600 -0.782 0.000 2.122 559 M HA 0.245 4.740 4.480 0.025 0.000 0.269 559 M C -2.005 173.838 176.300 -0.763 0.000 0.954 559 M CA -0.376 54.544 55.300 -0.634 0.000 0.998 559 M CB 1.252 33.647 32.600 -0.341 0.000 1.755 559 M HN 0.010 nan 8.290 nan 0.000 0.459 560 H N 6.118 125.006 119.070 -0.303 0.000 2.597 560 H HA 0.365 4.936 4.556 0.025 0.000 0.303 560 H C -0.374 174.872 175.328 -0.137 0.000 1.057 560 H CA -0.561 55.350 56.048 -0.228 0.000 1.261 560 H CB 0.976 30.537 29.762 -0.335 0.000 1.397 560 H HN 0.572 nan 8.280 nan 0.000 0.461 561 I N 4.888 125.459 120.570 0.002 0.000 2.416 561 I HA 0.074 4.258 4.170 0.025 0.000 0.288 561 I C 0.662 176.793 176.117 0.024 0.000 1.051 561 I CA -0.395 60.926 61.300 0.035 0.000 1.375 561 I CB 0.376 38.438 38.000 0.103 0.000 1.407 561 I HN 0.436 nan 8.210 nan 0.000 0.516 562 I N 6.242 126.788 120.570 -0.040 0.000 2.412 562 I HA 0.200 4.384 4.170 0.025 0.000 0.279 562 I C 0.588 176.736 176.117 0.051 0.000 1.063 562 I CA -0.211 61.035 61.300 -0.090 0.000 1.193 562 I CB 0.376 38.124 38.000 -0.420 0.000 1.370 562 I HN 0.474 nan 8.210 nan 0.000 0.479 563 E N 6.249 126.504 120.200 0.092 0.000 2.360 563 E HA 0.359 4.724 4.350 0.025 0.000 0.269 563 E C -0.401 176.298 176.600 0.165 0.000 1.022 563 E CA -0.054 56.432 56.400 0.143 0.000 0.887 563 E CB 0.928 30.693 29.700 0.108 0.000 0.990 563 E HN 0.389 nan 8.360 nan 0.000 0.426 564 M N 2.768 122.500 119.600 0.220 0.000 2.644 564 M HA 0.405 4.899 4.480 0.025 0.000 0.304 564 M C -2.461 173.965 176.300 0.210 0.000 1.215 564 M CA -2.612 52.824 55.300 0.226 0.000 0.871 564 M CB 1.396 34.166 32.600 0.283 0.000 1.740 564 M HN 0.148 nan 8.290 nan 0.000 0.464 565 P HA 0.051 nan 4.420 nan 0.000 0.268 565 P C -0.694 176.656 177.300 0.084 0.000 1.208 565 P CA 0.169 63.346 63.100 0.129 0.000 0.777 565 P CB 0.171 31.936 31.700 0.109 0.000 0.875 566 H N 1.140 120.196 119.070 -0.023 0.000 2.707 566 H HA 0.405 4.976 4.556 0.025 0.000 0.359 566 H C -0.100 175.124 175.328 -0.172 0.000 1.113 566 H CA 0.210 56.228 56.048 -0.049 0.000 1.422 566 H CB 0.350 30.091 29.762 -0.035 0.000 1.443 566 H HN 0.216 nan 8.280 nan 0.000 0.591 567 V N 0.750 120.258 119.914 -0.675 0.000 3.232 567 V HA 0.397 4.532 4.120 0.025 0.000 0.303 567 V C -0.723 175.095 176.094 -0.460 0.000 1.311 567 V CA -1.320 60.661 62.300 -0.532 0.000 1.061 567 V CB 1.877 33.210 31.823 -0.817 0.000 1.085 567 V HN 0.763 nan 8.190 nan 0.000 0.447 568 E N 1.098 121.151 120.200 -0.245 0.000 2.376 568 E HA 0.237 4.602 4.350 0.025 0.000 0.266 568 E C 0.738 177.279 176.600 -0.099 0.000 1.009 568 E CA 0.167 56.489 56.400 -0.129 0.000 0.902 568 E CB 1.164 30.823 29.700 -0.068 0.000 0.972 568 E HN 0.858 nan 8.360 nan 0.000 0.439 569 E N 2.584 122.748 120.200 -0.061 0.000 2.097 569 E HA -0.197 4.168 4.350 0.025 0.000 0.196 569 E C 1.602 178.230 176.600 0.047 0.000 1.000 569 E CA 1.023 57.421 56.400 -0.003 0.000 0.804 569 E CB -0.228 29.482 29.700 0.017 0.000 0.740 569 E HN 0.415 nan 8.360 nan 0.000 0.454 570 V N 0.458 120.374 119.914 0.004 0.000 2.469 570 V HA -0.198 3.937 4.120 0.025 0.000 0.251 570 V C 1.898 177.977 176.094 -0.026 0.000 1.064 570 V CA 2.012 64.285 62.300 -0.045 0.000 1.066 570 V CB -0.373 31.348 31.823 -0.170 0.000 0.667 570 V HN 0.499 nan 8.190 nan 0.000 0.461 571 I N -2.379 118.196 120.570 0.009 0.000 3.976 571 I HA 0.476 4.661 4.170 0.025 0.000 0.337 571 I C 1.939 178.173 176.117 0.195 0.000 1.359 571 I CA 0.681 62.024 61.300 0.072 0.000 1.098 571 I CB -0.183 37.820 38.000 0.005 0.000 1.027 571 I HN 0.026 nan 8.210 nan 0.000 0.394 572 A N 2.295 125.232 122.820 0.194 0.000 1.940 572 A HA 0.023 4.358 4.320 0.025 0.000 0.219 572 A C 0.105 177.935 177.584 0.410 0.000 1.176 572 A CA 1.632 53.854 52.037 0.309 0.000 0.631 572 A CB -1.715 17.413 19.000 0.214 0.000 0.814 572 A HN 0.363 nan 8.150 nan 0.000 0.446 573 P HA -0.147 nan 4.420 nan 0.000 0.215 573 P C 1.325 178.775 177.300 0.249 0.000 1.153 573 P CA 1.033 64.262 63.100 0.215 0.000 0.853 573 P CB -0.143 31.599 31.700 0.071 0.000 0.788 574 I N -2.570 118.168 120.570 0.280 0.000 2.315 574 I HA -0.202 3.982 4.170 0.025 0.000 0.248 574 I C 2.241 178.483 176.117 0.209 0.000 1.117 574 I CA 1.325 62.751 61.300 0.209 0.000 1.404 574 I CB -0.667 37.438 38.000 0.175 0.000 1.071 574 I HN -0.109 nan 8.210 nan 0.000 0.419 575 F N 1.216 121.225 119.950 0.099 0.000 2.163 575 F HA -0.171 4.371 4.527 0.025 0.000 0.297 575 F C 2.169 177.929 175.800 -0.068 0.000 1.094 575 F CA 1.320 59.319 58.000 -0.003 0.000 1.290 575 F CB -0.396 38.596 39.000 -0.014 0.000 1.017 575 F HN -0.092 nan 8.300 nan 0.000 0.483 576 Y N 0.424 120.777 120.300 0.089 0.000 2.616 576 Y HA -0.106 4.458 4.550 0.024 0.000 0.296 576 Y C 2.424 178.237 175.900 -0.144 0.000 1.154 576 Y CA 1.393 59.458 58.100 -0.059 0.000 1.325 576 Y CB -0.865 37.633 38.460 0.062 0.000 1.007 576 Y HN 0.028 nan 8.280 nan 0.000 0.542 577 T N -1.059 113.515 114.554 0.032 0.000 2.777 577 T HA -0.146 4.219 4.350 0.025 0.000 0.266 577 T C 2.167 176.792 174.700 -0.125 0.000 1.040 577 T CA 1.374 63.477 62.100 0.004 0.000 1.141 577 T CB -0.534 68.447 68.868 0.188 0.000 0.868 577 T HN 0.092 nan 8.240 nan 0.000 0.444 578 V N 2.931 122.725 119.914 -0.200 0.000 2.252 578 V HA -0.160 3.975 4.120 0.025 0.000 0.249 578 V C -0.289 175.653 176.094 -0.252 0.000 1.056 578 V CA 1.904 64.056 62.300 -0.247 0.000 1.022 578 V CB -1.768 29.860 31.823 -0.324 0.000 0.641 578 V HN 0.400 nan 8.190 nan 0.000 0.445 579 P HA -0.140 nan 4.420 nan 0.000 0.218 579 P C 1.861 179.012 177.300 -0.249 0.000 1.148 579 P CA 1.546 64.495 63.100 -0.251 0.000 0.822 579 P CB -0.091 31.418 31.700 -0.317 0.000 0.784 580 L N -0.870 120.163 121.223 -0.316 0.000 2.109 580 L HA -0.114 4.241 4.340 0.025 0.000 0.207 580 L C 2.824 179.623 176.870 -0.119 0.000 1.086 580 L CA 1.337 56.054 54.840 -0.205 0.000 0.760 580 L CB -1.160 40.805 42.059 -0.157 0.000 0.910 580 L HN -0.018 nan 8.230 nan 0.000 0.437 581 Q N 0.252 119.977 119.800 -0.126 0.000 2.084 581 Q HA -0.159 4.196 4.340 0.025 0.000 0.202 581 Q C 2.367 178.352 176.000 -0.024 0.000 0.978 581 Q CA 1.295 57.042 55.803 -0.092 0.000 0.844 581 Q CB -0.128 28.545 28.738 -0.109 0.000 0.898 581 Q HN 0.488 nan 8.270 nan 0.000 0.426 582 L N 0.093 121.308 121.223 -0.013 0.000 2.156 582 L HA -0.158 4.197 4.340 0.025 0.000 0.208 582 L C 2.259 179.256 176.870 0.212 0.000 1.095 582 L CA 0.266 55.178 54.840 0.120 0.000 0.770 582 L CB -0.305 41.835 42.059 0.135 0.000 0.914 582 L HN 0.267 nan 8.230 nan 0.000 0.439 583 L N 0.287 121.567 121.223 0.095 0.000 2.017 583 L HA -0.143 4.212 4.340 0.025 0.000 0.208 583 L C 2.637 179.528 176.870 0.035 0.000 1.073 583 L CA 2.099 56.979 54.840 0.067 0.000 0.745 583 L CB -0.778 41.260 42.059 -0.035 0.000 0.894 583 L HN 0.129 nan 8.230 nan 0.000 0.432 584 A N -1.262 121.561 122.820 0.004 0.000 1.883 584 A HA -0.306 4.029 4.320 0.025 0.000 0.217 584 A C 2.342 179.900 177.584 -0.043 0.000 1.186 584 A CA 1.934 53.954 52.037 -0.028 0.000 0.624 584 A CB -1.356 17.614 19.000 -0.049 0.000 0.822 584 A HN 0.668 nan 8.150 nan 0.000 0.444 585 Y N 0.095 120.322 120.300 -0.121 0.000 2.165 585 Y HA -0.265 4.301 4.550 0.027 0.000 0.286 585 Y C 2.502 178.268 175.900 -0.222 0.000 1.155 585 Y CA 2.303 60.290 58.100 -0.189 0.000 1.164 585 Y CB -0.371 37.950 38.460 -0.232 0.000 0.978 585 Y HN 0.492 nan 8.280 nan 0.000 0.513 586 H N -1.418 117.614 119.070 -0.063 0.000 2.428 586 H HA -0.066 4.504 4.556 0.024 0.000 0.296 586 H C 2.481 177.723 175.328 -0.143 0.000 1.062 586 H CA 1.524 57.504 56.048 -0.113 0.000 1.350 586 H CB -0.321 29.462 29.762 0.036 0.000 1.403 586 H HN 0.313 nan 8.280 nan 0.000 0.533 587 V N 1.109 121.012 119.914 -0.019 0.000 2.343 587 V HA -0.231 3.904 4.120 0.025 0.000 0.247 587 V C 2.798 178.815 176.094 -0.128 0.000 1.051 587 V CA 1.525 63.801 62.300 -0.040 0.000 1.036 587 V CB -0.934 30.877 31.823 -0.021 0.000 0.654 587 V HN 0.437 nan 8.190 nan 0.000 0.451 588 A N -0.620 122.065 122.820 -0.224 0.000 1.933 588 A HA -0.153 4.182 4.320 0.025 0.000 0.218 588 A C 2.257 179.675 177.584 -0.277 0.000 1.175 588 A CA 1.657 53.520 52.037 -0.289 0.000 0.628 588 A CB -0.488 18.302 19.000 -0.350 0.000 0.814 588 A HN 0.479 nan 8.150 nan 0.000 0.444 589 L N -0.700 120.311 121.223 -0.353 0.000 2.017 589 L HA -0.171 4.184 4.340 0.025 0.000 0.208 589 L C 2.505 179.315 176.870 -0.100 0.000 1.073 589 L CA 1.403 56.096 54.840 -0.244 0.000 0.745 589 L CB -0.380 41.511 42.059 -0.281 0.000 0.894 589 L HN 0.413 nan 8.230 nan 0.000 0.432 590 I N -0.308 120.218 120.570 -0.074 0.000 2.179 590 I HA -0.325 3.860 4.170 0.025 0.000 0.242 590 I C 2.407 178.505 176.117 -0.032 0.000 1.088 590 I CA 1.422 62.707 61.300 -0.026 0.000 1.357 590 I CB -0.191 37.806 38.000 -0.005 0.000 1.051 590 I HN 0.178 nan 8.210 nan 0.000 0.409 591 K N 0.481 120.847 120.400 -0.056 0.000 2.211 591 K HA -0.001 4.334 4.320 0.025 0.000 0.203 591 K C 1.196 177.771 176.600 -0.040 0.000 1.050 591 K CA 0.869 57.128 56.287 -0.048 0.000 0.945 591 K CB -0.100 32.352 32.500 -0.080 0.000 0.732 591 K HN 0.494 nan 8.250 nan 0.000 0.451 592 G N 2.241 111.007 108.800 -0.056 0.000 2.182 592 G HA2 -0.269 3.706 3.960 0.025 0.000 0.248 592 G HA3 -0.269 3.706 3.960 0.025 0.000 0.248 592 G C 0.188 175.068 174.900 -0.033 0.000 1.042 592 G CA 0.402 45.485 45.100 -0.028 0.000 0.775 592 G HN 0.416 nan 8.290 nan 0.000 0.501 593 T N -2.338 112.157 114.554 -0.099 0.000 2.788 593 T HA 0.476 4.841 4.350 0.025 0.000 0.287 593 T C 0.184 174.831 174.700 -0.088 0.000 1.007 593 T CA 0.025 62.063 62.100 -0.103 0.000 1.005 593 T CB 1.874 70.544 68.868 -0.331 0.000 1.012 593 T HN 0.091 nan 8.240 nan 0.000 0.530 594 D N 1.157 121.552 120.400 -0.007 0.000 2.470 594 D HA 0.132 4.787 4.640 0.025 0.000 0.226 594 D C 1.357 177.617 176.300 -0.068 0.000 1.196 594 D CA -0.304 53.697 54.000 0.002 0.000 0.979 594 D CB -0.088 40.758 40.800 0.076 0.000 1.059 594 D HN 0.377 nan 8.370 nan 0.000 0.515 595 V N 3.324 123.100 119.914 -0.230 0.000 2.252 595 V HA -0.269 3.866 4.120 0.025 0.000 0.249 595 V C 1.764 177.790 176.094 -0.113 0.000 1.056 595 V CA 1.774 63.909 62.300 -0.275 0.000 1.022 595 V CB -0.195 31.248 31.823 -0.633 0.000 0.641 595 V HN 0.472 nan 8.190 nan 0.000 0.445 596 D N -0.791 119.581 120.400 -0.047 0.000 2.277 596 D HA -0.017 4.638 4.640 0.025 0.000 0.208 596 D C 1.170 177.500 176.300 0.050 0.000 0.962 596 D CA 0.783 54.824 54.000 0.069 0.000 0.865 596 D CB 0.041 40.972 40.800 0.218 0.000 0.939 596 D HN 0.541 nan 8.370 nan 0.000 0.510 597 Q N 0.680 120.507 119.800 0.045 0.000 3.300 597 Q HA 0.217 4.572 4.340 0.025 0.000 0.271 597 Q C -2.576 173.462 176.000 0.063 0.000 0.926 597 Q CA -1.506 54.324 55.803 0.044 0.000 0.788 597 Q CB 2.430 31.196 28.738 0.047 0.000 1.385 597 Q HN 0.053 nan 8.270 nan 0.000 0.424 598 P HA -0.087 nan 4.420 nan 0.000 0.268 598 P C -0.376 176.998 177.300 0.123 0.000 1.208 598 P CA -0.001 63.205 63.100 0.176 0.000 0.777 598 P CB 0.519 32.338 31.700 0.199 0.000 0.875 599 R N 1.938 122.493 120.500 0.092 0.000 2.585 599 R HA -0.009 4.346 4.340 0.025 0.000 0.275 599 R C 0.026 176.271 176.300 -0.091 0.000 1.018 599 R CA 0.162 56.217 56.100 -0.076 0.000 1.072 599 R CB -0.955 29.193 30.300 -0.253 0.000 0.953 599 R HN 0.507 nan 8.270 nan 0.000 0.419 600 N N -0.347 118.315 118.700 -0.064 0.000 2.828 600 N HA -0.195 4.559 4.740 0.025 0.000 0.248 600 N C -0.940 174.549 175.510 -0.035 0.000 1.044 600 N CA 1.109 54.125 53.050 -0.057 0.000 0.851 600 N CB -0.873 37.562 38.487 -0.087 0.000 1.136 600 N HN 0.495 nan 8.380 nan 0.000 0.572 601 L N -0.451 120.762 121.223 -0.016 0.000 2.303 601 L HA 0.929 5.283 4.340 0.025 0.000 0.266 601 L C 0.011 176.879 176.870 -0.004 0.000 1.011 601 L CA -1.105 53.731 54.840 -0.007 0.000 0.818 601 L CB 1.833 43.897 42.059 0.007 0.000 1.326 601 L HN 0.052 nan 8.230 nan 0.000 0.435 602 A N 0.539 123.356 122.820 -0.006 0.000 2.475 602 A HA 0.505 4.840 4.320 0.025 0.000 0.301 602 A C 0.155 177.734 177.584 -0.009 0.000 1.059 602 A CA -0.535 51.497 52.037 -0.008 0.000 0.710 602 A CB 1.913 20.908 19.000 -0.009 0.000 1.288 602 A HN 0.670 nan 8.150 nan 0.000 0.408 603 K N 1.104 121.496 120.400 -0.013 0.000 2.015 603 K HA -0.117 4.218 4.320 0.025 0.000 0.216 603 K C 0.833 177.427 176.600 -0.010 0.000 1.052 603 K CA 2.569 58.847 56.287 -0.015 0.000 0.937 603 K CB -0.268 32.217 32.500 -0.026 0.000 0.719 603 K HN 1.036 nan 8.250 nan 0.000 0.446 604 S N -1.215 114.479 115.700 -0.010 0.000 2.526 604 S HA 0.521 5.005 4.470 0.025 0.000 0.293 604 S C -0.761 173.836 174.600 -0.005 0.000 1.092 604 S CA -1.061 57.136 58.200 -0.006 0.000 0.980 604 S CB 2.199 65.396 63.200 -0.005 0.000 1.048 604 S HN -0.116 nan 8.310 nan 0.000 0.483 605 V N 3.330 123.243 119.914 -0.002 0.000 2.284 605 V HA 0.254 4.389 4.120 0.025 0.000 0.260 605 V C 1.301 177.396 176.094 0.001 0.000 1.084 605 V CA -0.228 62.072 62.300 -0.001 0.000 0.894 605 V CB -0.367 31.457 31.823 0.001 0.000 1.119 605 V HN 1.108 nan 8.190 nan 0.000 0.484 606 T N 0.527 115.081 114.554 0.000 0.000 3.252 606 T HA 0.177 4.542 4.350 0.025 0.000 0.250 606 T C 0.334 175.037 174.700 0.004 0.000 1.123 606 T CA 0.192 62.293 62.100 0.001 0.000 1.006 606 T CB -0.318 68.549 68.868 -0.002 0.000 0.992 606 T HN 0.598 nan 8.240 nan 0.000 0.547 607 V N -1.613 118.305 119.914 0.007 0.000 3.040 607 V HA 0.716 4.851 4.120 0.025 0.000 0.312 607 V C -0.241 175.867 176.094 0.022 0.000 1.115 607 V CA -1.547 60.760 62.300 0.013 0.000 0.998 607 V CB 2.183 34.012 31.823 0.011 0.000 1.042 607 V HN 0.455 nan 8.190 nan 0.000 0.433 608 E N 0.000 120.221 120.200 0.036 0.000 2.725 608 E HA 0.000 4.365 4.350 0.025 0.000 0.291 608 E CA 0.000 56.437 56.400 0.062 0.000 0.976 608 E CB 0.000 29.759 29.700 0.098 0.000 0.812 608 E HN 0.000 nan 8.360 nan 0.000 0.440