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 2x6k_1_A DATA FIRST_RESID 291 DATA SEQUENCE ASIRDQLHTI VYRYPPTYVL SSEEQDLVWK FRFYLSSHKK ALTKFLKCIN DATA SEQUENCE WKLEDEVTQA LWMLANWAPM DVEDALELLS PTFTHPQVRK YAVSRLAQAP DATA SEQUENCE DEDLLLYLLQ LVQALKYEDP RHIVHLHGCI FPXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX ANLCTFLIQR DATA SEQUENCE ACTNATLANY FYWYLSIEVE EVESVRKQDE RAHDMYAMVL KMFLKVLENG DATA SEQUENCE NFNLRGIFYN LRKQRRFIDE LVKLVKLVAK EPGNRNKKTE KFQKLLAEQD DATA SEQUENCE MFKVNFTNFE PIPFPLDPEI YITKIVPMRT SLFKSALMPA KLTFVTSIAH DATA SEQUENCE HEYAAIFKHG DDLRQDQLIL QMITLMDKLL RRENLDLKLT PYKVLATSSK DATA SEQUENCE HGFLQYVDSC TVAEVLAREG NIHNFFRKHH PCDNGPYGIS AEVMDTYIKS DATA SEQUENCE CAGYCVITYL LGVGDRHLDN LLLTTNGKLF HIDFGYILGR DPKPMPPPMK DATA SEQUENCE LSKEMVEAMG GISSEHHHEF RKQCYTAYLH LRRHANVMLN LFSLMVDATV DATA SEQUENCE PDIALEPDKA VKKVEENLQL GLTDEEAVQH LQSLLDVSIT AVMPALVEQI DATA SEQUENCE HRFTQYWR 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 291 A HA 0.000 nan 4.320 nan 0.000 0.244 291 A C 0.000 177.587 177.584 0.006 0.000 1.274 291 A CA 0.000 52.047 52.037 0.017 0.000 0.836 291 A CB 0.000 19.006 19.000 0.009 0.000 0.831 292 S N -0.357 115.342 115.700 -0.001 0.000 2.436 292 S HA 0.102 4.573 4.470 0.002 0.000 0.228 292 S C 1.676 176.262 174.600 -0.023 0.000 1.014 292 S CA 1.228 59.422 58.200 -0.010 0.000 0.950 292 S CB -0.304 62.893 63.200 -0.005 0.000 0.784 292 S HN 0.433 nan 8.310 nan 0.000 0.504 293 I N 2.444 123.002 120.570 -0.021 0.000 2.493 293 I HA -0.217 3.954 4.170 0.002 0.000 0.254 293 I C 2.436 178.533 176.117 -0.033 0.000 1.160 293 I CA 0.713 62.000 61.300 -0.022 0.000 1.445 293 I CB -0.121 37.870 38.000 -0.015 0.000 1.086 293 I HN 0.325 nan 8.210 nan 0.000 0.433 294 R N 1.204 121.668 120.500 -0.060 0.000 2.140 294 R HA -0.281 4.060 4.340 0.002 0.000 0.250 294 R C 1.645 177.915 176.300 -0.049 0.000 1.150 294 R CA 2.174 58.209 56.100 -0.108 0.000 0.966 294 R CB -1.299 28.835 30.300 -0.276 0.000 0.869 294 R HN 0.452 nan 8.270 nan 0.000 0.445 295 D N -0.027 120.315 120.400 -0.098 0.000 2.224 295 D HA -0.190 4.451 4.640 0.002 0.000 0.205 295 D C 1.939 178.253 176.300 0.023 0.000 0.965 295 D CA 1.015 54.971 54.000 -0.072 0.000 0.852 295 D CB -0.322 40.425 40.800 -0.087 0.000 0.947 295 D HN 0.319 nan 8.370 nan 0.000 0.494 296 Q N 0.161 119.961 119.800 0.000 0.000 2.172 296 Q HA 0.098 4.439 4.340 0.002 0.000 0.200 296 Q C 2.092 178.080 176.000 -0.020 0.000 0.964 296 Q CA 0.935 56.732 55.803 -0.010 0.000 0.855 296 Q CB -0.315 28.411 28.738 -0.019 0.000 0.918 296 Q HN 0.417 nan 8.270 nan 0.000 0.444 297 L N -0.838 120.378 121.223 -0.011 0.000 2.240 297 L HA -0.101 4.240 4.340 0.002 0.000 0.211 297 L C 2.260 179.079 176.870 -0.084 0.000 1.106 297 L CA 0.830 55.636 54.840 -0.056 0.000 0.793 297 L CB -0.432 41.587 42.059 -0.067 0.000 0.927 297 L HN 0.355 nan 8.230 nan 0.000 0.446 298 H N -1.295 117.735 119.070 -0.066 0.000 2.415 298 H HA -0.081 4.476 4.556 0.002 0.000 0.297 298 H C 2.296 177.656 175.328 0.055 0.000 1.048 298 H CA 1.652 57.684 56.048 -0.026 0.000 1.365 298 H CB 0.370 30.088 29.762 -0.074 0.000 1.421 298 H HN 0.170 nan 8.280 nan 0.000 0.533 299 T N 0.731 115.376 114.554 0.151 0.000 2.915 299 T HA -0.058 4.294 4.350 0.002 0.000 0.269 299 T C 1.967 176.679 174.700 0.020 0.000 1.071 299 T CA 0.509 62.744 62.100 0.226 0.000 1.132 299 T CB -0.115 68.816 68.868 0.106 0.000 0.878 299 T HN 0.116 nan 8.240 nan 0.000 0.479 300 I N 0.878 121.344 120.570 -0.174 0.000 2.500 300 I HA -0.003 4.168 4.170 0.002 0.000 0.252 300 I C 2.424 178.371 176.117 -0.283 0.000 1.142 300 I CA 0.847 61.866 61.300 -0.468 0.000 1.451 300 I CB -0.944 36.871 38.000 -0.308 0.000 1.093 300 I HN 0.193 nan 8.210 nan 0.000 0.430 301 V N 0.705 120.563 119.914 -0.094 0.000 2.488 301 V HA -0.250 3.871 4.120 0.002 0.000 0.246 301 V C 2.381 178.479 176.094 0.007 0.000 1.046 301 V CA 1.516 63.788 62.300 -0.046 0.000 1.053 301 V CB -0.998 30.796 31.823 -0.048 0.000 0.679 301 V HN 0.484 nan 8.190 nan 0.000 0.458 302 Y N 0.099 120.376 120.300 -0.038 0.000 2.420 302 Y HA 0.186 4.737 4.550 0.002 0.000 0.292 302 Y C 2.324 178.231 175.900 0.012 0.000 1.119 302 Y CA 0.965 59.077 58.100 0.020 0.000 1.229 302 Y CB -0.189 38.326 38.460 0.092 0.000 1.026 302 Y HN -0.092 nan 8.280 nan 0.000 0.554 303 R N -1.087 119.001 120.500 -0.686 0.000 2.282 303 R HA 0.135 4.477 4.340 0.002 0.000 0.195 303 R C 1.086 177.393 176.300 0.012 0.000 0.909 303 R CA 0.621 56.309 56.100 -0.686 0.000 1.039 303 R CB -0.079 29.810 30.300 -0.686 0.000 1.015 303 R HN 0.505 nan 8.270 nan 0.000 0.513 304 Y N 0.382 120.486 120.300 -0.326 0.000 2.539 304 Y HA 0.209 4.760 4.550 0.002 0.000 0.284 304 Y C -1.381 174.303 175.900 -0.359 0.000 1.134 304 Y CA -0.643 57.288 58.100 -0.281 0.000 1.251 304 Y CB 0.258 38.598 38.460 -0.201 0.000 1.260 304 Y HN -0.007 nan 8.280 nan 0.000 0.528 305 P HA 0.214 nan 4.420 nan 0.000 0.299 305 P C -2.456 174.588 177.300 -0.426 0.000 1.323 305 P CA -2.015 60.630 63.100 -0.758 0.000 0.896 305 P CB 2.326 32.739 31.700 -2.146 0.000 1.081 306 P HA 0.034 nan 4.420 nan 0.000 0.228 306 P C -0.065 177.217 177.300 -0.031 0.000 1.166 306 P CA 0.954 63.991 63.100 -0.106 0.000 0.812 306 P CB 0.395 32.059 31.700 -0.060 0.000 0.857 307 T N -3.214 111.367 114.554 0.046 0.000 3.355 307 T HA 0.394 4.745 4.350 0.002 0.000 0.324 307 T C -1.460 173.476 174.700 0.393 0.000 0.932 307 T CA -0.521 61.667 62.100 0.146 0.000 1.032 307 T CB -0.294 68.642 68.868 0.112 0.000 1.027 307 T HN -0.041 nan 8.240 nan 0.000 0.456 308 Y N 2.401 122.700 120.300 -0.002 0.000 2.331 308 Y HA 0.375 4.926 4.550 0.002 0.000 0.334 308 Y C 1.520 177.410 175.900 -0.016 0.000 0.960 308 Y CA -1.399 56.697 58.100 -0.008 0.000 1.130 308 Y CB 2.056 40.515 38.460 -0.002 0.000 1.164 308 Y HN 0.470 nan 8.280 nan 0.000 0.458 309 V N 4.412 124.315 119.914 -0.018 0.000 2.343 309 V HA -0.367 3.754 4.120 0.002 0.000 0.247 309 V C 2.169 178.229 176.094 -0.056 0.000 1.051 309 V CA 1.940 64.203 62.300 -0.062 0.000 1.036 309 V CB -0.639 31.114 31.823 -0.117 0.000 0.654 309 V HN 0.849 nan 8.190 nan 0.000 0.451 310 L N 1.645 122.782 121.223 -0.143 0.000 2.011 310 L HA -0.208 4.133 4.340 0.002 0.000 0.225 310 L C 1.770 178.666 176.870 0.044 0.000 1.084 310 L CA 2.060 56.855 54.840 -0.076 0.000 0.791 310 L CB -0.550 41.461 42.059 -0.080 0.000 0.898 310 L HN 0.604 nan 8.230 nan 0.000 0.440 311 S N -0.794 114.978 115.700 0.120 0.000 2.670 311 S HA 0.066 4.537 4.470 0.002 0.000 0.308 311 S C 0.497 175.127 174.600 0.050 0.000 1.232 311 S CA 0.213 58.465 58.200 0.087 0.000 1.126 311 S CB 1.058 64.317 63.200 0.098 0.000 0.897 311 S HN 0.587 nan 8.310 nan 0.000 0.508 312 S N 2.297 118.021 115.700 0.041 0.000 3.889 312 S HA 0.130 4.601 4.470 0.002 0.000 0.185 312 S C 1.330 175.961 174.600 0.051 0.000 0.937 312 S CA -0.150 58.072 58.200 0.036 0.000 0.985 312 S CB -0.332 62.880 63.200 0.020 0.000 1.299 312 S HN 0.570 nan 8.310 nan 0.000 0.673 313 E N 1.701 121.928 120.200 0.044 0.000 2.150 313 E HA -0.031 4.320 4.350 0.002 0.000 0.193 313 E C 1.783 178.424 176.600 0.069 0.000 0.985 313 E CA 1.168 57.601 56.400 0.055 0.000 0.814 313 E CB -0.585 29.138 29.700 0.039 0.000 0.752 313 E HN 0.594 nan 8.360 nan 0.000 0.466 314 E N 1.152 121.382 120.200 0.049 0.000 2.171 314 E HA -0.217 4.134 4.350 0.002 0.000 0.197 314 E C 2.007 178.663 176.600 0.093 0.000 0.997 314 E CA 1.258 57.677 56.400 0.031 0.000 0.810 314 E CB -0.304 29.393 29.700 -0.005 0.000 0.738 314 E HN 0.406 nan 8.360 nan 0.000 0.467 315 Q N 0.426 120.296 119.800 0.117 0.000 2.152 315 Q HA -0.212 4.129 4.340 0.002 0.000 0.206 315 Q C 1.374 177.532 176.000 0.264 0.000 0.985 315 Q CA 1.535 57.436 55.803 0.163 0.000 0.863 315 Q CB -0.133 28.689 28.738 0.140 0.000 0.904 315 Q HN 0.358 nan 8.270 nan 0.000 0.422 316 D N 0.507 121.065 120.400 0.264 0.000 2.162 316 D HA -0.069 4.572 4.640 0.002 0.000 0.203 316 D C 2.040 178.537 176.300 0.329 0.000 0.967 316 D CA 0.868 55.066 54.000 0.331 0.000 0.840 316 D CB -0.044 40.879 40.800 0.204 0.000 0.972 316 D HN 0.325 nan 8.370 nan 0.000 0.482 317 L N -0.450 120.943 121.223 0.284 0.000 2.179 317 L HA -0.008 4.334 4.340 0.002 0.000 0.208 317 L C 2.364 179.552 176.870 0.530 0.000 1.096 317 L CA 0.496 55.555 54.840 0.364 0.000 0.779 317 L CB -0.962 41.244 42.059 0.245 0.000 0.922 317 L HN -0.188 nan 8.230 nan 0.000 0.443 318 V N -0.897 119.291 119.914 0.457 0.000 2.407 318 V HA -0.221 3.900 4.120 0.002 0.000 0.248 318 V C 2.338 178.690 176.094 0.429 0.000 1.055 318 V CA 1.685 64.285 62.300 0.499 0.000 1.049 318 V CB -0.935 31.082 31.823 0.323 0.000 0.662 318 V HN 0.634 nan 8.190 nan 0.000 0.455 319 W N 1.632 123.047 121.300 0.192 0.000 2.388 319 W HA -0.068 4.593 4.660 0.002 0.000 0.294 319 W C 2.265 178.801 176.519 0.029 0.000 1.212 319 W CA 1.401 58.815 57.345 0.115 0.000 1.271 319 W CB -0.234 29.271 29.460 0.076 0.000 1.126 319 W HN 0.196 nan 8.180 nan 0.000 0.535 320 K N -0.849 119.716 120.400 0.275 0.000 2.217 320 K HA -0.089 4.232 4.320 0.002 0.000 0.202 320 K C 1.770 178.132 176.600 -0.397 0.000 1.051 320 K CA 1.090 57.263 56.287 -0.191 0.000 0.952 320 K CB -0.798 31.586 32.500 -0.193 0.000 0.736 320 K HN 0.205 nan 8.250 nan 0.000 0.453 321 F N 0.796 120.730 119.950 -0.027 0.000 2.717 321 F HA 0.136 4.664 4.527 0.002 0.000 0.297 321 F C 2.063 177.829 175.800 -0.057 0.000 1.113 321 F CA -0.234 57.700 58.000 -0.110 0.000 1.319 321 F CB 0.201 39.074 39.000 -0.211 0.000 1.097 321 F HN -0.103 nan 8.300 nan 0.000 0.595 322 R N -0.235 120.373 120.500 0.180 0.000 2.115 322 R HA -0.085 4.256 4.340 0.002 0.000 0.230 322 R C 1.649 177.932 176.300 -0.029 0.000 1.111 322 R CA 1.429 57.569 56.100 0.068 0.000 0.976 322 R CB -1.027 29.241 30.300 -0.053 0.000 0.870 322 R HN 0.210 nan 8.270 nan 0.000 0.445 323 F N 0.078 119.922 119.950 -0.177 0.000 2.293 323 F HA -0.112 4.416 4.527 0.002 0.000 0.300 323 F C 1.708 177.475 175.800 -0.055 0.000 1.086 323 F CA 1.144 59.052 58.000 -0.154 0.000 1.375 323 F CB 0.008 38.873 39.000 -0.224 0.000 1.045 323 F HN -0.002 nan 8.300 nan 0.000 0.516 324 Y N -0.846 119.472 120.300 0.031 0.000 2.500 324 Y HA 0.214 4.765 4.550 0.002 0.000 0.284 324 Y C 0.480 176.302 175.900 -0.129 0.000 1.118 324 Y CA -0.410 57.662 58.100 -0.048 0.000 1.241 324 Y CB 0.534 38.962 38.460 -0.053 0.000 1.171 324 Y HN -0.198 nan 8.280 nan 0.000 0.540 325 L N -0.691 120.529 121.223 -0.004 0.000 2.409 325 L HA 0.629 4.970 4.340 0.002 0.000 0.272 325 L C -0.692 175.962 176.870 -0.360 0.000 0.980 325 L CA -0.773 53.969 54.840 -0.164 0.000 0.826 325 L CB 2.002 44.003 42.059 -0.096 0.000 1.268 325 L HN -0.141 nan 8.230 nan 0.000 0.407 326 S N 0.969 116.278 115.700 -0.651 0.000 2.457 326 S HA 0.143 4.614 4.470 0.002 0.000 0.216 326 S C 1.008 175.248 174.600 -0.599 0.000 1.392 326 S CA 0.018 57.516 58.200 -1.171 0.000 1.102 326 S CB 1.092 62.750 63.200 -2.570 0.000 1.114 326 S HN 0.874 nan 8.310 nan 0.000 0.484 327 S N 1.686 117.195 115.700 -0.319 0.000 2.368 327 S HA -0.169 4.302 4.470 0.002 0.000 0.226 327 S C 0.588 175.022 174.600 -0.276 0.000 1.044 327 S CA 1.293 59.307 58.200 -0.309 0.000 1.062 327 S CB -0.316 62.686 63.200 -0.329 0.000 0.931 327 S HN 0.857 nan 8.310 nan 0.000 0.440 328 H N -0.733 118.360 119.070 0.038 0.000 2.980 328 H HA 0.431 4.989 4.556 0.002 0.000 0.367 328 H C 0.624 176.196 175.328 0.407 0.000 1.206 328 H CA -0.639 55.514 56.048 0.176 0.000 1.126 328 H CB 1.683 31.534 29.762 0.147 0.000 1.838 328 H HN 0.146 nan 8.280 nan 0.000 0.552 329 K N 0.780 121.487 120.400 0.511 0.000 2.127 329 K HA -0.171 4.150 4.320 0.002 0.000 0.208 329 K C 1.361 178.097 176.600 0.227 0.000 1.047 329 K CA 1.532 58.015 56.287 0.326 0.000 0.927 329 K CB 0.267 32.872 32.500 0.176 0.000 0.716 329 K HN 0.324 nan 8.250 nan 0.000 0.450 330 K N 0.333 120.897 120.400 0.273 0.000 2.228 330 K HA 0.051 4.372 4.320 0.002 0.000 0.202 330 K C 2.281 179.059 176.600 0.297 0.000 1.051 330 K CA 0.897 57.326 56.287 0.237 0.000 0.960 330 K CB -0.006 32.655 32.500 0.268 0.000 0.743 330 K HN 0.186 nan 8.250 nan 0.000 0.458 331 A N 1.629 124.701 122.820 0.420 0.000 1.969 331 A HA -0.126 4.195 4.320 0.002 0.000 0.218 331 A C 2.055 179.699 177.584 0.100 0.000 1.169 331 A CA 0.903 53.177 52.037 0.396 0.000 0.635 331 A CB -0.334 18.995 19.000 0.549 0.000 0.810 331 A HN 0.210 nan 8.150 nan 0.000 0.445 332 L N 0.418 121.514 121.223 -0.211 0.000 2.093 332 L HA -0.096 4.245 4.340 0.002 0.000 0.208 332 L C 2.589 179.191 176.870 -0.447 0.000 1.085 332 L CA 2.934 57.286 54.840 -0.813 0.000 0.755 332 L CB -1.289 40.133 42.059 -1.063 0.000 0.904 332 L HN 0.511 nan 8.230 nan 0.000 0.435 333 T N -2.606 111.816 114.554 -0.220 0.000 2.821 333 T HA -0.157 4.194 4.350 0.002 0.000 0.267 333 T C 1.961 176.630 174.700 -0.052 0.000 1.046 333 T CA 1.139 63.155 62.100 -0.139 0.000 1.139 333 T CB -0.210 68.609 68.868 -0.081 0.000 0.871 333 T HN 0.247 nan 8.240 nan 0.000 0.454 334 K N 0.523 120.921 120.400 -0.004 0.000 2.062 334 K HA 0.112 4.433 4.320 0.002 0.000 0.205 334 K C 1.983 178.635 176.600 0.086 0.000 1.051 334 K CA 1.140 57.467 56.287 0.066 0.000 0.941 334 K CB -0.874 31.709 32.500 0.139 0.000 0.719 334 K HN 0.672 nan 8.250 nan 0.000 0.440 335 F N 1.063 120.943 119.950 -0.118 0.000 2.186 335 F HA -0.149 4.379 4.527 0.002 0.000 0.299 335 F C 1.770 177.462 175.800 -0.180 0.000 1.090 335 F CA 0.454 58.366 58.000 -0.145 0.000 1.307 335 F CB 0.070 38.916 39.000 -0.256 0.000 1.019 335 F HN -0.125 nan 8.300 nan 0.000 0.489 336 L N 1.581 122.532 121.223 -0.454 0.000 2.275 336 L HA -0.134 4.207 4.340 0.002 0.000 0.215 336 L C 2.039 178.725 176.870 -0.307 0.000 1.119 336 L CA 1.609 56.107 54.840 -0.570 0.000 0.790 336 L CB -1.044 40.829 42.059 -0.309 0.000 0.919 336 L HN 0.261 nan 8.230 nan 0.000 0.443 337 K N -0.936 119.358 120.400 -0.177 0.000 2.283 337 K HA -0.131 4.191 4.320 0.002 0.000 0.202 337 K C 1.804 178.287 176.600 -0.195 0.000 1.048 337 K CA 1.417 57.571 56.287 -0.221 0.000 0.948 337 K CB -0.002 32.435 32.500 -0.105 0.000 0.742 337 K HN 0.549 nan 8.250 nan 0.000 0.458 338 C N -1.555 117.670 119.300 -0.124 0.000 2.926 338 C HA 0.340 4.802 4.460 0.002 0.000 0.272 338 C C 1.801 176.756 174.990 -0.058 0.000 1.249 338 C CA -0.628 58.355 59.018 -0.059 0.000 1.691 338 C CB -0.631 27.111 27.740 0.003 0.000 1.983 338 C HN 0.146 nan 8.230 nan 0.000 0.615 339 I N 1.481 121.981 120.570 -0.118 0.000 3.565 339 I HA 0.076 4.247 4.170 0.002 0.000 0.287 339 I C 2.226 178.297 176.117 -0.078 0.000 1.193 339 I CA 0.715 61.944 61.300 -0.120 0.000 1.402 339 I CB -0.493 37.387 38.000 -0.201 0.000 1.284 339 I HN 0.167 nan 8.210 nan 0.000 0.454 340 N N 1.005 119.644 118.700 -0.103 0.000 2.025 340 N HA -0.249 4.492 4.740 0.002 0.000 0.194 340 N C 1.841 177.299 175.510 -0.087 0.000 1.044 340 N CA 1.978 54.956 53.050 -0.121 0.000 0.851 340 N CB -0.554 37.841 38.487 -0.154 0.000 1.036 340 N HN 0.535 nan 8.380 nan 0.000 0.422 341 W N 3.847 125.067 121.300 -0.135 0.000 2.301 341 W HA -0.246 4.415 4.660 0.002 0.000 0.325 341 W C 1.587 178.069 176.519 -0.062 0.000 1.250 341 W CA 1.758 59.045 57.345 -0.098 0.000 1.261 341 W CB -0.229 29.181 29.460 -0.082 0.000 1.157 341 W HN 0.028 nan 8.180 nan 0.000 0.473 342 K N 0.941 121.109 120.400 -0.387 0.000 2.074 342 K HA -0.095 4.226 4.320 0.002 0.000 0.209 342 K C 1.003 177.300 176.600 -0.504 0.000 1.048 342 K CA 1.295 57.279 56.287 -0.504 0.000 0.926 342 K CB -1.245 31.288 32.500 0.055 0.000 0.713 342 K HN 0.321 nan 8.250 nan 0.000 0.444 343 L N 0.881 121.920 121.223 -0.306 0.000 2.408 343 L HA 0.192 4.533 4.340 0.002 0.000 0.268 343 L C 0.878 177.619 176.870 -0.216 0.000 0.986 343 L CA -0.631 54.065 54.840 -0.240 0.000 0.820 343 L CB 2.498 44.508 42.059 -0.082 0.000 1.303 343 L HN -0.126 nan 8.230 nan 0.000 0.411 344 E N 0.467 120.536 120.200 -0.219 0.000 2.171 344 E HA -0.272 4.079 4.350 0.002 0.000 0.197 344 E C 1.021 177.576 176.600 -0.074 0.000 0.997 344 E CA 1.835 58.145 56.400 -0.150 0.000 0.810 344 E CB 0.128 29.750 29.700 -0.130 0.000 0.738 344 E HN 0.726 nan 8.360 nan 0.000 0.467 345 D N 0.299 120.672 120.400 -0.046 0.000 2.183 345 D HA -0.117 4.524 4.640 0.002 0.000 0.205 345 D C 1.615 177.948 176.300 0.054 0.000 0.962 345 D CA 0.712 54.717 54.000 0.010 0.000 0.849 345 D CB 0.053 40.862 40.800 0.017 0.000 0.978 345 D HN -0.006 nan 8.370 nan 0.000 0.488 346 E N 0.193 120.424 120.200 0.052 0.000 2.118 346 E HA -0.133 4.218 4.350 0.002 0.000 0.195 346 E C 2.356 179.002 176.600 0.078 0.000 0.992 346 E CA 1.129 57.599 56.400 0.117 0.000 0.804 346 E CB 0.005 29.749 29.700 0.074 0.000 0.741 346 E HN 0.331 nan 8.360 nan 0.000 0.458 347 V N 1.329 121.248 119.914 0.009 0.000 2.427 347 V HA -0.229 3.892 4.120 0.002 0.000 0.248 347 V C 2.636 178.780 176.094 0.082 0.000 1.051 347 V CA 2.142 64.439 62.300 -0.004 0.000 1.048 347 V CB -1.380 30.386 31.823 -0.095 0.000 0.666 347 V HN 0.366 nan 8.190 nan 0.000 0.456 348 T N -1.754 112.855 114.554 0.092 0.000 2.904 348 T HA -0.193 4.159 4.350 0.002 0.000 0.267 348 T C 1.820 176.619 174.700 0.165 0.000 1.059 348 T CA 1.222 63.392 62.100 0.116 0.000 1.137 348 T CB -0.268 68.648 68.868 0.079 0.000 0.879 348 T HN 0.499 nan 8.240 nan 0.000 0.467 349 Q N 0.640 120.557 119.800 0.195 0.000 2.187 349 Q HA 0.219 4.560 4.340 0.002 0.000 0.199 349 Q C 2.723 178.894 176.000 0.285 0.000 0.957 349 Q CA 1.076 57.046 55.803 0.278 0.000 0.857 349 Q CB -0.240 28.720 28.738 0.371 0.000 0.929 349 Q HN 0.695 nan 8.270 nan 0.000 0.453 350 A N 0.609 123.564 122.820 0.225 0.000 1.968 350 A HA -0.079 4.242 4.320 0.002 0.000 0.217 350 A C 1.949 179.619 177.584 0.143 0.000 1.169 350 A CA 0.636 52.799 52.037 0.211 0.000 0.638 350 A CB -0.229 18.795 19.000 0.039 0.000 0.812 350 A HN 0.217 nan 8.150 nan 0.000 0.446 351 L N -2.345 118.967 121.223 0.150 0.000 2.109 351 L HA -0.119 4.223 4.340 0.002 0.000 0.207 351 L C 2.276 179.269 176.870 0.207 0.000 1.086 351 L CA 1.430 56.349 54.840 0.133 0.000 0.760 351 L CB -0.956 41.194 42.059 0.152 0.000 0.910 351 L HN 0.771 nan 8.230 nan 0.000 0.437 352 W N -0.158 121.182 121.300 0.066 0.000 2.436 352 W HA -0.148 4.513 4.660 0.002 0.000 0.284 352 W C 2.488 179.054 176.519 0.078 0.000 1.225 352 W CA 0.712 58.096 57.345 0.066 0.000 1.271 352 W CB -0.031 29.465 29.460 0.061 0.000 1.114 352 W HN 0.006 nan 8.180 nan 0.000 0.559 353 M N -0.029 119.663 119.600 0.153 0.000 2.175 353 M HA -0.128 4.354 4.480 0.002 0.000 0.264 353 M C 2.231 178.641 176.300 0.184 0.000 1.063 353 M CA 1.397 56.751 55.300 0.091 0.000 1.119 353 M CB -1.523 31.204 32.600 0.212 0.000 1.377 353 M HN 0.251 nan 8.290 nan 0.000 0.415 354 L N -0.347 120.946 121.223 0.117 0.000 2.179 354 L HA -0.020 4.321 4.340 0.002 0.000 0.208 354 L C 2.242 179.150 176.870 0.064 0.000 1.096 354 L CA 1.266 56.104 54.840 -0.003 0.000 0.779 354 L CB -0.387 41.538 42.059 -0.223 0.000 0.922 354 L HN 0.173 nan 8.230 nan 0.000 0.443 355 A N -0.150 122.693 122.820 0.038 0.000 1.930 355 A HA -0.117 4.204 4.320 0.002 0.000 0.215 355 A C 1.937 179.519 177.584 -0.004 0.000 1.176 355 A CA 1.352 53.426 52.037 0.061 0.000 0.632 355 A CB -0.509 18.517 19.000 0.045 0.000 0.819 355 A HN 0.535 nan 8.150 nan 0.000 0.445 356 N N -1.454 117.155 118.700 -0.151 0.000 2.392 356 N HA -0.024 4.717 4.740 0.002 0.000 0.177 356 N C 0.103 175.572 175.510 -0.069 0.000 1.066 356 N CA -0.174 52.745 53.050 -0.219 0.000 0.895 356 N CB -0.090 38.080 38.487 -0.528 0.000 0.988 356 N HN 0.636 nan 8.380 nan 0.000 0.457 357 W N 2.659 123.881 121.300 -0.130 0.000 2.231 357 W HA 0.182 4.843 4.660 0.002 0.000 0.341 357 W C 0.119 176.634 176.519 -0.007 0.000 1.298 357 W CA -0.888 56.422 57.345 -0.059 0.000 1.266 357 W CB 0.118 29.564 29.460 -0.023 0.000 1.172 357 W HN -0.036 nan 8.180 nan 0.000 0.568 358 A N 8.607 131.477 122.820 0.082 0.000 2.584 358 A HA 0.078 4.399 4.320 0.002 0.000 0.239 358 A C -2.017 175.851 177.584 0.473 0.000 1.043 358 A CA -0.647 51.522 52.037 0.220 0.000 0.756 358 A CB -0.847 18.196 19.000 0.071 0.000 0.963 358 A HN 0.323 nan 8.150 nan 0.000 0.511 359 P HA 0.138 nan 4.420 nan 0.000 0.271 359 P C -0.047 177.383 177.300 0.216 0.000 1.216 359 P CA -0.137 63.108 63.100 0.243 0.000 0.771 359 P CB 0.536 32.301 31.700 0.108 0.000 0.864 360 M N 2.530 122.266 119.600 0.226 0.000 2.248 360 M HA 0.047 4.528 4.480 0.002 0.000 0.337 360 M C 0.470 176.809 176.300 0.065 0.000 1.121 360 M CA 0.381 55.761 55.300 0.134 0.000 1.155 360 M CB 0.124 32.811 32.600 0.145 0.000 1.514 360 M HN 0.338 nan 8.290 nan 0.000 0.452 361 D N 2.534 122.955 120.400 0.036 0.000 2.399 361 D HA 0.023 4.664 4.640 0.002 0.000 0.241 361 D C 1.117 177.394 176.300 -0.039 0.000 1.133 361 D CA -0.048 53.954 54.000 0.002 0.000 0.890 361 D CB 1.395 42.195 40.800 -0.001 0.000 1.201 361 D HN 0.443 nan 8.370 nan 0.000 0.432 362 V N 2.984 122.865 119.914 -0.054 0.000 2.324 362 V HA -0.288 3.833 4.120 0.002 0.000 0.250 362 V C 2.287 178.262 176.094 -0.199 0.000 1.060 362 V CA 1.793 64.026 62.300 -0.112 0.000 1.042 362 V CB -0.499 31.279 31.823 -0.075 0.000 0.650 362 V HN 0.601 nan 8.190 nan 0.000 0.450 363 E N 0.072 120.164 120.200 -0.179 0.000 2.106 363 E HA -0.218 4.133 4.350 0.002 0.000 0.192 363 E C 1.677 178.161 176.600 -0.194 0.000 0.984 363 E CA 1.393 57.648 56.400 -0.242 0.000 0.806 363 E CB -0.620 29.013 29.700 -0.112 0.000 0.750 363 E HN 0.610 nan 8.360 nan 0.000 0.458 364 D N 1.690 122.009 120.400 -0.136 0.000 2.178 364 D HA -0.026 4.615 4.640 0.002 0.000 0.202 364 D C 1.911 178.102 176.300 -0.181 0.000 0.974 364 D CA 1.403 55.324 54.000 -0.131 0.000 0.841 364 D CB -0.261 40.485 40.800 -0.090 0.000 0.953 364 D HN 0.263 nan 8.370 nan 0.000 0.478 365 A N 0.905 123.619 122.820 -0.177 0.000 1.972 365 A HA -0.135 4.186 4.320 0.002 0.000 0.219 365 A C 2.330 179.772 177.584 -0.236 0.000 1.169 365 A CA 0.858 52.782 52.037 -0.189 0.000 0.635 365 A CB -0.754 18.149 19.000 -0.162 0.000 0.810 365 A HN 0.207 nan 8.150 nan 0.000 0.446 366 L N -0.553 120.525 121.223 -0.241 0.000 2.083 366 L HA -0.222 4.119 4.340 0.002 0.000 0.209 366 L C 2.558 179.303 176.870 -0.208 0.000 1.083 366 L CA 1.847 56.555 54.840 -0.221 0.000 0.752 366 L CB -0.580 41.333 42.059 -0.244 0.000 0.899 366 L HN 0.679 nan 8.230 nan 0.000 0.433 367 E N 0.816 120.881 120.200 -0.225 0.000 2.153 367 E HA -0.218 4.133 4.350 0.002 0.000 0.194 367 E C 2.212 178.556 176.600 -0.428 0.000 0.988 367 E CA 1.143 57.405 56.400 -0.230 0.000 0.811 367 E CB -0.118 29.471 29.700 -0.186 0.000 0.746 367 E HN 0.500 nan 8.360 nan 0.000 0.466 368 L N 0.312 121.204 121.223 -0.553 0.000 2.156 368 L HA -0.070 4.271 4.340 0.002 0.000 0.208 368 L C 2.445 179.007 176.870 -0.514 0.000 1.095 368 L CA 0.593 54.903 54.840 -0.883 0.000 0.770 368 L CB -0.226 41.457 42.059 -0.626 0.000 0.914 368 L HN 0.296 nan 8.230 nan 0.000 0.439 369 L N -0.526 120.524 121.223 -0.288 0.000 2.179 369 L HA -0.029 4.312 4.340 0.002 0.000 0.208 369 L C 1.660 178.465 176.870 -0.107 0.000 1.096 369 L CA -0.032 54.723 54.840 -0.142 0.000 0.779 369 L CB -0.285 41.724 42.059 -0.085 0.000 0.922 369 L HN 0.271 nan 8.230 nan 0.000 0.443 370 S N 1.160 116.764 115.700 -0.161 0.000 2.571 370 S HA -0.038 4.433 4.470 0.002 0.000 0.298 370 S C -1.087 173.395 174.600 -0.197 0.000 1.280 370 S CA -0.846 57.224 58.200 -0.217 0.000 1.052 370 S CB 0.381 63.492 63.200 -0.149 0.000 0.799 370 S HN 0.061 nan 8.310 nan 0.000 0.501 371 P HA -0.184 nan 4.420 nan 0.000 0.218 371 P C 1.830 179.118 177.300 -0.020 0.000 1.148 371 P CA 2.146 65.081 63.100 -0.276 0.000 0.822 371 P CB -0.724 30.668 31.700 -0.513 0.000 0.784 372 T N -1.289 113.276 114.554 0.018 0.000 2.653 372 T HA -0.211 4.140 4.350 0.002 0.000 0.268 372 T C 0.743 175.470 174.700 0.045 0.000 1.035 372 T CA 0.864 62.984 62.100 0.032 0.000 1.154 372 T CB -1.627 67.244 68.868 0.004 0.000 0.862 372 T HN 0.004 nan 8.240 nan 0.000 0.441 373 F N 2.437 122.344 119.950 -0.071 0.000 2.494 373 F HA 0.283 4.811 4.527 0.002 0.000 0.369 373 F C 1.760 177.556 175.800 -0.006 0.000 1.098 373 F CA -0.708 57.265 58.000 -0.045 0.000 1.154 373 F CB 0.664 39.624 39.000 -0.068 0.000 1.103 373 F HN 0.090 nan 8.300 nan 0.000 0.549 374 T N 0.305 114.951 114.554 0.153 0.000 3.035 374 T HA -0.115 4.236 4.350 0.002 0.000 0.259 374 T C 0.610 175.427 174.700 0.196 0.000 1.078 374 T CA 0.253 62.438 62.100 0.143 0.000 1.132 374 T CB -0.359 68.571 68.868 0.102 0.000 0.900 374 T HN 0.366 nan 8.240 nan 0.000 0.480 375 H N 3.329 122.443 119.070 0.074 0.000 3.145 375 H HA 0.099 4.656 4.556 0.002 0.000 0.288 375 H C -1.777 173.573 175.328 0.036 0.000 0.969 375 H CA -2.413 53.664 56.048 0.049 0.000 1.444 375 H CB 0.772 30.551 29.762 0.029 0.000 1.500 375 H HN -0.033 nan 8.280 nan 0.000 0.552 376 P HA -0.209 nan 4.420 nan 0.000 0.218 376 P C 1.296 178.445 177.300 -0.253 0.000 1.146 376 P CA 1.429 64.466 63.100 -0.106 0.000 0.820 376 P CB 0.396 32.084 31.700 -0.019 0.000 0.778 377 Q N -0.607 118.873 119.800 -0.534 0.000 2.269 377 Q HA -0.059 4.282 4.340 0.002 0.000 0.201 377 Q C 1.817 177.706 176.000 -0.185 0.000 0.946 377 Q CA 0.791 56.365 55.803 -0.382 0.000 0.877 377 Q CB -0.744 27.696 28.738 -0.496 0.000 0.963 377 Q HN 0.190 nan 8.270 nan 0.000 0.472 378 V N -1.807 118.021 119.914 -0.143 0.000 2.591 378 V HA -0.022 4.100 4.120 0.002 0.000 0.249 378 V C 1.919 177.986 176.094 -0.045 0.000 1.053 378 V CA 1.200 63.464 62.300 -0.060 0.000 1.068 378 V CB -0.407 31.415 31.823 -0.002 0.000 0.689 378 V HN 0.201 nan 8.190 nan 0.000 0.462 379 R N 0.820 121.280 120.500 -0.067 0.000 2.092 379 R HA -0.077 4.264 4.340 0.002 0.000 0.231 379 R C 2.464 178.704 176.300 -0.101 0.000 1.119 379 R CA 1.654 57.703 56.100 -0.084 0.000 0.970 379 R CB -0.464 29.786 30.300 -0.082 0.000 0.864 379 R HN 0.575 nan 8.270 nan 0.000 0.440 380 K N 0.310 120.648 120.400 -0.104 0.000 2.147 380 K HA -0.201 4.120 4.320 0.002 0.000 0.205 380 K C 1.935 178.474 176.600 -0.102 0.000 1.049 380 K CA 1.258 57.475 56.287 -0.116 0.000 0.936 380 K CB -0.111 32.325 32.500 -0.106 0.000 0.722 380 K HN 0.157 nan 8.250 nan 0.000 0.446 381 Y N 0.397 120.594 120.300 -0.171 0.000 2.220 381 Y HA -0.089 4.462 4.550 0.002 0.000 0.291 381 Y C 1.970 177.753 175.900 -0.195 0.000 1.129 381 Y CA 1.404 59.406 58.100 -0.164 0.000 1.161 381 Y CB -0.147 38.220 38.460 -0.154 0.000 0.997 381 Y HN 0.124 nan 8.280 nan 0.000 0.522 382 A N -0.516 122.314 122.820 0.017 0.000 1.930 382 A HA -0.130 4.192 4.320 0.002 0.000 0.217 382 A C 2.189 179.629 177.584 -0.239 0.000 1.175 382 A CA 1.905 53.895 52.037 -0.078 0.000 0.627 382 A CB -1.201 17.726 19.000 -0.121 0.000 0.815 382 A HN 0.338 nan 8.150 nan 0.000 0.443 383 V N 0.930 120.671 119.914 -0.289 0.000 2.548 383 V HA -0.195 3.926 4.120 0.002 0.000 0.249 383 V C 2.917 178.663 176.094 -0.579 0.000 1.055 383 V CA 2.122 64.139 62.300 -0.472 0.000 1.065 383 V CB -0.816 30.763 31.823 -0.406 0.000 0.681 383 V HN 0.803 nan 8.190 nan 0.000 0.462 384 S N 0.354 115.788 115.700 -0.444 0.000 2.402 384 S HA -0.164 4.307 4.470 0.002 0.000 0.229 384 S C 2.080 176.435 174.600 -0.407 0.000 1.021 384 S CA 0.730 58.679 58.200 -0.417 0.000 0.974 384 S CB -0.292 62.661 63.200 -0.411 0.000 0.800 384 S HN 0.427 nan 8.310 nan 0.000 0.484 385 R N 1.207 121.450 120.500 -0.428 0.000 2.093 385 R HA 0.314 4.655 4.340 0.002 0.000 0.224 385 R C 2.307 178.461 176.300 -0.244 0.000 1.101 385 R CA 0.693 56.601 56.100 -0.320 0.000 0.979 385 R CB -1.298 28.840 30.300 -0.270 0.000 0.877 385 R HN 0.448 nan 8.270 nan 0.000 0.441 386 L N 0.205 121.244 121.223 -0.307 0.000 2.141 386 L HA -0.041 4.300 4.340 0.002 0.000 0.209 386 L C 2.367 179.134 176.870 -0.172 0.000 1.094 386 L CA 1.167 55.867 54.840 -0.232 0.000 0.763 386 L CB -0.570 41.308 42.059 -0.302 0.000 0.908 386 L HN 0.124 nan 8.230 nan 0.000 0.437 387 A N -0.757 121.838 122.820 -0.374 0.000 1.969 387 A HA -0.246 4.075 4.320 0.002 0.000 0.218 387 A C 2.247 179.828 177.584 -0.006 0.000 1.169 387 A CA 1.418 53.370 52.037 -0.142 0.000 0.635 387 A CB -0.406 18.446 19.000 -0.247 0.000 0.810 387 A HN 0.456 nan 8.150 nan 0.000 0.445 388 Q N -0.293 119.462 119.800 -0.074 0.000 2.172 388 Q HA 0.094 4.435 4.340 0.002 0.000 0.200 388 Q C 1.054 177.053 176.000 -0.001 0.000 0.964 388 Q CA 0.569 56.348 55.803 -0.040 0.000 0.855 388 Q CB -0.252 28.444 28.738 -0.070 0.000 0.918 388 Q HN 0.600 nan 8.270 nan 0.000 0.444 389 A N 3.261 126.086 122.820 0.007 0.000 2.511 389 A HA 0.202 4.523 4.320 0.002 0.000 0.242 389 A C -2.141 175.481 177.584 0.064 0.000 1.069 389 A CA -1.033 51.029 52.037 0.042 0.000 0.763 389 A CB -0.195 18.841 19.000 0.061 0.000 1.001 389 A HN 0.248 nan 8.150 nan 0.000 0.498 390 P HA 0.105 nan 4.420 nan 0.000 0.272 390 P C -0.425 176.899 177.300 0.040 0.000 1.223 390 P CA -0.113 63.010 63.100 0.038 0.000 0.784 390 P CB 0.596 32.310 31.700 0.023 0.000 0.923 391 D N 1.151 121.566 120.400 0.025 0.000 2.158 391 D HA -0.232 4.409 4.640 0.002 0.000 0.197 391 D C 1.779 178.076 176.300 -0.006 0.000 0.995 391 D CA 1.906 55.913 54.000 0.012 0.000 0.846 391 D CB -0.387 40.416 40.800 0.004 0.000 0.941 391 D HN 0.656 nan 8.370 nan 0.000 0.456 392 E N 0.620 120.809 120.200 -0.018 0.000 2.106 392 E HA -0.181 4.170 4.350 0.002 0.000 0.192 392 E C 1.152 177.691 176.600 -0.101 0.000 0.984 392 E CA 1.172 57.540 56.400 -0.052 0.000 0.806 392 E CB -0.165 29.507 29.700 -0.046 0.000 0.750 392 E HN 0.078 nan 8.360 nan 0.000 0.458 393 D N 0.457 120.813 120.400 -0.074 0.000 2.149 393 D HA -0.087 4.555 4.640 0.002 0.000 0.201 393 D C 1.795 178.023 176.300 -0.121 0.000 0.972 393 D CA 0.502 54.416 54.000 -0.144 0.000 0.835 393 D CB -0.135 40.686 40.800 0.035 0.000 0.966 393 D HN 0.139 nan 8.370 nan 0.000 0.476 394 L N 0.789 122.038 121.223 0.044 0.000 2.056 394 L HA -0.019 4.322 4.340 0.002 0.000 0.207 394 L C 2.001 178.890 176.870 0.033 0.000 1.078 394 L CA 1.346 56.261 54.840 0.126 0.000 0.749 394 L CB -0.819 41.299 42.059 0.098 0.000 0.901 394 L HN 0.100 nan 8.230 nan 0.000 0.433 395 L N -1.378 119.818 121.223 -0.046 0.000 2.093 395 L HA -0.176 4.165 4.340 0.002 0.000 0.208 395 L C 2.471 179.254 176.870 -0.145 0.000 1.085 395 L CA 1.471 56.266 54.840 -0.075 0.000 0.755 395 L CB -0.215 41.786 42.059 -0.096 0.000 0.904 395 L HN 0.411 nan 8.230 nan 0.000 0.435 396 L N -1.041 120.039 121.223 -0.238 0.000 2.042 396 L HA -0.270 4.071 4.340 0.002 0.000 0.210 396 L C 2.311 179.007 176.870 -0.290 0.000 1.076 396 L CA 1.613 56.252 54.840 -0.335 0.000 0.749 396 L CB -0.386 41.370 42.059 -0.505 0.000 0.893 396 L HN 0.254 nan 8.230 nan 0.000 0.432 397 Y N -0.288 119.960 120.300 -0.088 0.000 2.457 397 Y HA -0.121 4.430 4.550 0.002 0.000 0.292 397 Y C 2.163 177.997 175.900 -0.110 0.000 1.125 397 Y CA 0.895 58.943 58.100 -0.087 0.000 1.254 397 Y CB -0.590 37.835 38.460 -0.059 0.000 1.012 397 Y HN 0.299 nan 8.280 nan 0.000 0.555 398 L N -0.045 121.189 121.223 0.019 0.000 2.079 398 L HA -0.180 4.161 4.340 0.002 0.000 0.210 398 L C 2.084 178.855 176.870 -0.165 0.000 1.081 398 L CA 1.549 56.370 54.840 -0.032 0.000 0.752 398 L CB -1.344 40.710 42.059 -0.008 0.000 0.896 398 L HN 0.213 nan 8.230 nan 0.000 0.433 399 L N -0.112 120.916 121.223 -0.324 0.000 2.089 399 L HA -0.268 4.073 4.340 0.002 0.000 0.213 399 L C 2.367 179.056 176.870 -0.303 0.000 1.079 399 L CA 2.016 56.486 54.840 -0.615 0.000 0.758 399 L CB -1.058 40.713 42.059 -0.480 0.000 0.891 399 L HN 0.475 nan 8.230 nan 0.000 0.433 400 Q N -0.875 118.839 119.800 -0.144 0.000 2.187 400 Q HA 0.033 4.374 4.340 0.002 0.000 0.199 400 Q C 2.188 178.185 176.000 -0.004 0.000 0.957 400 Q CA 1.417 57.186 55.803 -0.056 0.000 0.857 400 Q CB -0.256 28.470 28.738 -0.020 0.000 0.929 400 Q HN 0.574 nan 8.270 nan 0.000 0.453 401 L N -0.916 120.304 121.223 -0.006 0.000 2.141 401 L HA -0.105 4.236 4.340 0.002 0.000 0.209 401 L C 2.012 178.925 176.870 0.070 0.000 1.094 401 L CA 0.586 55.444 54.840 0.031 0.000 0.763 401 L CB -0.480 41.591 42.059 0.020 0.000 0.908 401 L HN 0.068 nan 8.230 nan 0.000 0.437 402 V N -0.458 119.491 119.914 0.059 0.000 2.407 402 V HA -0.244 3.877 4.120 0.002 0.000 0.248 402 V C 2.580 178.808 176.094 0.224 0.000 1.055 402 V CA 1.450 63.861 62.300 0.183 0.000 1.049 402 V CB -0.386 31.506 31.823 0.116 0.000 0.662 402 V HN 0.468 nan 8.190 nan 0.000 0.455 403 Q N -0.449 119.419 119.800 0.112 0.000 2.172 403 Q HA -0.025 4.316 4.340 0.002 0.000 0.200 403 Q C 2.395 178.458 176.000 0.105 0.000 0.964 403 Q CA 1.558 57.433 55.803 0.120 0.000 0.855 403 Q CB -0.471 28.308 28.738 0.068 0.000 0.918 403 Q HN 0.652 nan 8.270 nan 0.000 0.444 404 A N 0.635 123.535 122.820 0.134 0.000 2.015 404 A HA -0.109 4.212 4.320 0.002 0.000 0.219 404 A C 2.194 179.838 177.584 0.101 0.000 1.163 404 A CA 0.698 52.847 52.037 0.186 0.000 0.646 404 A CB -0.603 18.476 19.000 0.131 0.000 0.806 404 A HN 0.319 nan 8.150 nan 0.000 0.448 405 L N -0.427 120.829 121.223 0.055 0.000 2.043 405 L HA -0.287 4.054 4.340 0.002 0.000 0.212 405 L C 2.532 179.317 176.870 -0.142 0.000 1.075 405 L CA 2.028 56.858 54.840 -0.017 0.000 0.752 405 L CB -0.470 41.583 42.059 -0.010 0.000 0.891 405 L HN 0.426 nan 8.230 nan 0.000 0.432 406 K N -0.926 119.297 120.400 -0.294 0.000 2.063 406 K HA -0.205 4.116 4.320 0.002 0.000 0.208 406 K C 2.018 178.458 176.600 -0.267 0.000 1.048 406 K CA 1.553 57.606 56.287 -0.391 0.000 0.928 406 K CB -0.408 31.768 32.500 -0.539 0.000 0.713 406 K HN 0.186 nan 8.250 nan 0.000 0.442 407 Y N 1.556 121.854 120.300 -0.003 0.000 2.200 407 Y HA -0.024 4.528 4.550 0.003 0.000 0.290 407 Y C 1.154 177.064 175.900 0.018 0.000 1.137 407 Y CA 0.349 58.458 58.100 0.014 0.000 1.163 407 Y CB -0.475 37.998 38.460 0.022 0.000 0.988 407 Y HN 0.103 nan 8.280 nan 0.000 0.518 408 E N 1.789 122.074 120.200 0.142 0.000 2.384 408 E HA -0.065 4.287 4.350 0.002 0.000 0.266 408 E C -0.346 176.311 176.600 0.096 0.000 1.012 408 E CA -0.383 56.072 56.400 0.092 0.000 0.901 408 E CB 0.365 30.093 29.700 0.046 0.000 0.967 408 E HN 0.103 nan 8.360 nan 0.000 0.435 409 D N 5.828 126.320 120.400 0.154 0.000 2.493 409 D HA -0.038 4.603 4.640 0.002 0.000 0.240 409 D C -1.594 174.817 176.300 0.186 0.000 1.142 409 D CA -1.492 52.630 54.000 0.204 0.000 0.872 409 D CB 1.114 42.098 40.800 0.306 0.000 1.173 409 D HN 0.188 nan 8.370 nan 0.000 0.467 410 P HA -0.153 nan 4.420 nan 0.000 0.217 410 P C 1.374 178.675 177.300 0.003 0.000 1.151 410 P CA 0.814 63.930 63.100 0.027 0.000 0.828 410 P CB 0.217 31.916 31.700 -0.003 0.000 0.788 411 R N 0.242 120.699 120.500 -0.072 0.000 2.119 411 R HA -0.215 4.126 4.340 0.002 0.000 0.246 411 R C 2.458 178.651 176.300 -0.179 0.000 1.146 411 R CA 1.820 57.818 56.100 -0.170 0.000 0.962 411 R CB -1.462 28.659 30.300 -0.298 0.000 0.863 411 R HN 0.300 nan 8.270 nan 0.000 0.442 412 H N -0.577 118.486 119.070 -0.011 0.000 2.421 412 H HA -0.082 4.475 4.556 0.002 0.000 0.298 412 H C 2.124 177.488 175.328 0.059 0.000 1.087 412 H CA 1.839 57.893 56.048 0.011 0.000 1.330 412 H CB -0.069 29.695 29.762 0.003 0.000 1.388 412 H HN 0.309 nan 8.280 nan 0.000 0.526 413 I N 0.584 121.243 120.570 0.147 0.000 2.480 413 I HA -0.159 4.013 4.170 0.002 0.000 0.251 413 I C 2.420 178.593 176.117 0.092 0.000 1.124 413 I CA 0.369 61.732 61.300 0.106 0.000 1.444 413 I CB 0.087 38.127 38.000 0.066 0.000 1.098 413 I HN 0.005 nan 8.210 nan 0.000 0.428 414 V N -1.825 118.129 119.914 0.067 0.000 2.548 414 V HA -0.251 3.870 4.120 0.002 0.000 0.249 414 V C 2.351 178.482 176.094 0.062 0.000 1.055 414 V CA 1.668 63.981 62.300 0.022 0.000 1.065 414 V CB -1.221 30.590 31.823 -0.021 0.000 0.681 414 V HN 0.471 nan 8.190 nan 0.000 0.462 415 H N -0.250 118.813 119.070 -0.011 0.000 2.395 415 H HA 0.051 4.608 4.556 0.002 0.000 0.299 415 H C 2.261 177.600 175.328 0.018 0.000 1.070 415 H CA 1.924 57.970 56.048 -0.004 0.000 1.356 415 H CB 0.399 30.160 29.762 -0.001 0.000 1.401 415 H HN 0.422 nan 8.280 nan 0.000 0.524 416 L N 0.333 121.630 121.223 0.123 0.000 2.109 416 L HA -0.155 4.186 4.340 0.002 0.000 0.207 416 L C 2.784 179.652 176.870 -0.003 0.000 1.086 416 L CA 1.013 55.890 54.840 0.061 0.000 0.760 416 L CB -0.347 41.755 42.059 0.072 0.000 0.910 416 L HN 0.317 nan 8.230 nan 0.000 0.437 417 H N -0.135 118.850 119.070 -0.141 0.000 2.389 417 H HA -0.100 4.457 4.556 0.002 0.000 0.299 417 H C 1.863 176.982 175.328 -0.348 0.000 1.081 417 H CA 1.605 57.463 56.048 -0.317 0.000 1.345 417 H CB -0.320 29.259 29.762 -0.303 0.000 1.393 417 H HN 0.389 nan 8.280 nan 0.000 0.520 418 G N -0.003 108.843 108.800 0.077 0.000 2.450 418 G HA2 -0.278 3.683 3.960 0.002 0.000 0.220 418 G HA3 -0.278 3.683 3.960 0.002 0.000 0.220 418 G C 2.175 177.053 174.900 -0.037 0.000 1.130 418 G CA 0.861 45.961 45.100 0.000 0.000 0.760 418 G HN 0.574 nan 8.290 nan 0.000 0.557 419 C N -0.293 118.968 119.300 -0.066 0.000 2.419 419 C HA 0.186 4.647 4.460 0.002 0.000 0.283 419 C C 2.624 177.600 174.990 -0.024 0.000 1.373 419 C CA 0.704 59.693 59.018 -0.048 0.000 1.781 419 C CB -0.885 26.836 27.740 -0.031 0.000 1.886 419 C HN 0.443 nan 8.230 nan 0.000 0.520 420 I N -1.122 119.411 120.570 -0.063 0.000 3.325 420 I HA 0.153 4.324 4.170 0.002 0.000 0.237 420 I C 2.053 178.290 176.117 0.199 0.000 1.068 420 I CA 0.522 61.841 61.300 0.031 0.000 1.511 420 I CB -0.694 37.316 38.000 0.017 0.000 1.409 420 I HN 0.054 nan 8.210 nan 0.000 0.464 421 F N 1.454 121.365 119.950 -0.064 0.000 2.060 421 F HA 0.045 4.576 4.527 0.007 0.000 0.295 421 F C -0.420 175.394 175.800 0.024 0.000 1.120 421 F CA -0.227 57.760 58.000 -0.021 0.000 1.205 421 F CB -3.177 35.822 39.000 -0.003 0.000 0.986 421 F HN 0.074 nan 8.300 nan 0.000 0.470 532 N N 0.448 119.091 118.700 -0.094 0.000 2.043 532 N HA -0.150 4.591 4.740 0.002 0.000 0.193 532 N C 1.861 177.379 175.510 0.013 0.000 1.037 532 N CA 2.027 55.052 53.050 -0.042 0.000 0.851 532 N CB -0.367 38.071 38.487 -0.083 0.000 1.027 532 N HN 0.546 nan 8.380 nan 0.000 0.422 533 L N -0.133 121.084 121.223 -0.010 0.000 2.021 533 L HA -0.264 4.077 4.340 0.002 0.000 0.215 533 L C 2.495 179.446 176.870 0.134 0.000 1.074 533 L CA 1.807 56.693 54.840 0.076 0.000 0.760 533 L CB -0.624 41.455 42.059 0.033 0.000 0.889 533 L HN 0.431 nan 8.230 nan 0.000 0.433 534 C N -0.216 119.131 119.300 0.079 0.000 2.440 534 C HA -0.115 4.346 4.460 0.002 0.000 0.278 534 C C 2.746 177.774 174.990 0.064 0.000 1.295 534 C CA 1.378 60.445 59.018 0.082 0.000 1.738 534 C CB -1.180 26.613 27.740 0.089 0.000 1.987 534 C HN 0.719 nan 8.230 nan 0.000 0.492 535 T N 0.304 114.901 114.554 0.072 0.000 2.833 535 T HA -0.148 4.203 4.350 0.002 0.000 0.269 535 T C 1.429 176.156 174.700 0.046 0.000 1.054 535 T CA 1.831 63.965 62.100 0.057 0.000 1.135 535 T CB -0.605 68.302 68.868 0.064 0.000 0.869 535 T HN 0.736 nan 8.240 nan 0.000 0.466 536 F N 1.508 121.413 119.950 -0.075 0.000 2.234 536 F HA 0.160 4.688 4.527 0.003 0.000 0.296 536 F C 1.792 177.498 175.800 -0.156 0.000 1.089 536 F CA 0.762 58.702 58.000 -0.100 0.000 1.343 536 F CB -0.258 38.683 39.000 -0.099 0.000 1.040 536 F HN 0.000 nan 8.300 nan 0.000 0.498 537 L N 0.201 121.164 121.223 -0.434 0.000 2.109 537 L HA -0.155 4.186 4.340 0.002 0.000 0.207 537 L C 2.394 178.844 176.870 -0.699 0.000 1.086 537 L CA 1.015 55.405 54.840 -0.749 0.000 0.760 537 L CB -0.564 41.086 42.059 -0.681 0.000 0.910 537 L HN 0.213 nan 8.230 nan 0.000 0.437 538 I N -0.570 119.782 120.570 -0.364 0.000 2.353 538 I HA -0.269 3.902 4.170 0.002 0.000 0.248 538 I C 2.635 178.570 176.117 -0.303 0.000 1.119 538 I CA 1.156 62.286 61.300 -0.284 0.000 1.417 538 I CB -0.159 37.781 38.000 -0.099 0.000 1.078 538 I HN 0.373 nan 8.210 nan 0.000 0.421 539 Q N 0.752 120.406 119.800 -0.243 0.000 2.083 539 Q HA -0.153 4.189 4.340 0.002 0.000 0.198 539 Q C 2.420 178.298 176.000 -0.204 0.000 0.969 539 Q CA 1.212 56.919 55.803 -0.160 0.000 0.838 539 Q CB 0.146 28.834 28.738 -0.084 0.000 0.900 539 Q HN 0.317 nan 8.270 nan 0.000 0.436 540 R N -0.574 119.710 120.500 -0.360 0.000 2.119 540 R HA 0.001 4.343 4.340 0.002 0.000 0.222 540 R C 2.104 178.256 176.300 -0.247 0.000 1.088 540 R CA 0.849 56.749 56.100 -0.334 0.000 0.984 540 R CB -0.113 29.846 30.300 -0.568 0.000 0.884 540 R HN 0.259 nan 8.270 nan 0.000 0.447 541 A N 0.220 122.852 122.820 -0.313 0.000 1.933 541 A HA -0.171 4.150 4.320 0.002 0.000 0.218 541 A C 2.314 179.869 177.584 -0.048 0.000 1.175 541 A CA 1.351 53.278 52.037 -0.184 0.000 0.628 541 A CB -0.615 18.223 19.000 -0.269 0.000 0.814 541 A HN 0.420 nan 8.150 nan 0.000 0.444 542 C N -1.307 117.946 119.300 -0.079 0.000 2.468 542 C HA 0.012 4.473 4.460 0.002 0.000 0.277 542 C C 2.884 177.899 174.990 0.042 0.000 1.400 542 C CA 1.271 60.309 59.018 0.034 0.000 1.770 542 C CB -1.285 26.471 27.740 0.028 0.000 1.905 542 C HN 0.639 nan 8.230 nan 0.000 0.519 543 T N 0.708 115.259 114.554 -0.004 0.000 2.857 543 T HA -0.070 4.282 4.350 0.002 0.000 0.266 543 T C 0.725 175.443 174.700 0.030 0.000 1.048 543 T CA 1.132 63.238 62.100 0.009 0.000 1.139 543 T CB -0.192 68.664 68.868 -0.020 0.000 0.874 543 T HN 0.552 nan 8.240 nan 0.000 0.455 544 N N 0.157 118.875 118.700 0.031 0.000 2.346 544 N HA 0.435 5.176 4.740 0.002 0.000 0.289 544 N C 0.697 176.262 175.510 0.090 0.000 1.027 544 N CA -0.005 53.077 53.050 0.054 0.000 0.864 544 N CB 1.876 40.385 38.487 0.038 0.000 1.370 544 N HN 0.034 nan 8.380 nan 0.000 0.481 545 A N 2.699 125.578 122.820 0.099 0.000 1.940 545 A HA -0.186 4.135 4.320 0.002 0.000 0.219 545 A C 2.030 179.683 177.584 0.116 0.000 1.176 545 A CA 2.651 54.758 52.037 0.116 0.000 0.631 545 A CB -1.088 17.972 19.000 0.100 0.000 0.814 545 A HN 0.859 nan 8.150 nan 0.000 0.446 546 T N -1.940 112.681 114.554 0.111 0.000 2.821 546 T HA -0.040 4.311 4.350 0.002 0.000 0.267 546 T C 1.853 176.717 174.700 0.274 0.000 1.046 546 T CA 1.415 63.604 62.100 0.149 0.000 1.139 546 T CB -0.464 68.514 68.868 0.183 0.000 0.871 546 T HN 0.265 nan 8.240 nan 0.000 0.454 547 L N 0.780 122.140 121.223 0.228 0.000 2.093 547 L HA 0.090 4.431 4.340 0.002 0.000 0.208 547 L C 3.267 180.330 176.870 0.321 0.000 1.085 547 L CA 1.219 56.205 54.840 0.244 0.000 0.755 547 L CB -0.639 41.474 42.059 0.090 0.000 0.904 547 L HN 0.443 nan 8.230 nan 0.000 0.435 548 A N 0.283 123.279 122.820 0.293 0.000 1.902 548 A HA -0.284 4.037 4.320 0.002 0.000 0.217 548 A C 1.982 179.825 177.584 0.431 0.000 1.181 548 A CA 2.150 54.459 52.037 0.455 0.000 0.623 548 A CB -0.918 18.333 19.000 0.419 0.000 0.818 548 A HN 0.633 nan 8.150 nan 0.000 0.443 549 N N -2.351 116.486 118.700 0.227 0.000 2.188 549 N HA -0.182 4.559 4.740 0.002 0.000 0.184 549 N C 1.563 177.134 175.510 0.102 0.000 1.018 549 N CA 1.461 54.546 53.050 0.059 0.000 0.858 549 N CB -0.348 38.074 38.487 -0.108 0.000 0.989 549 N HN 0.448 nan 8.380 nan 0.000 0.426 550 Y N -0.916 119.516 120.300 0.219 0.000 2.337 550 Y HA 0.044 4.597 4.550 0.004 0.000 0.293 550 Y C 1.812 177.852 175.900 0.233 0.000 1.123 550 Y CA 0.692 58.852 58.100 0.100 0.000 1.201 550 Y CB -0.404 38.156 38.460 0.165 0.000 1.011 550 Y HN 0.156 nan 8.280 nan 0.000 0.545 551 F N -0.612 119.586 119.950 0.413 0.000 2.146 551 F HA -0.238 4.291 4.527 0.004 0.000 0.298 551 F C 2.281 178.301 175.800 0.366 0.000 1.096 551 F CA 1.117 59.374 58.000 0.428 0.000 1.275 551 F CB -1.208 37.977 39.000 0.309 0.000 1.008 551 F HN 0.203 nan 8.300 nan 0.000 0.480 552 Y N -1.136 119.198 120.300 0.058 0.000 2.200 552 Y HA -0.258 4.291 4.550 -0.001 0.000 0.290 552 Y C 2.147 177.802 175.900 -0.408 0.000 1.137 552 Y CA 1.881 59.764 58.100 -0.361 0.000 1.163 552 Y CB -0.677 37.418 38.460 -0.608 0.000 0.988 552 Y HN 0.071 nan 8.280 nan 0.000 0.518 553 W N -0.993 120.436 121.300 0.214 0.000 2.418 553 W HA -0.172 4.489 4.660 0.001 0.000 0.292 553 W C 1.935 178.442 176.519 -0.022 0.000 1.213 553 W CA 0.882 58.246 57.345 0.032 0.000 1.283 553 W CB -0.509 28.797 29.460 -0.257 0.000 1.119 553 W HN 0.108 nan 8.180 nan 0.000 0.542 554 Y N 0.068 120.553 120.300 0.308 0.000 2.242 554 Y HA -0.179 4.373 4.550 0.003 0.000 0.291 554 Y C 2.231 178.117 175.900 -0.025 0.000 1.137 554 Y CA 1.132 59.325 58.100 0.155 0.000 1.181 554 Y CB -1.185 37.392 38.460 0.196 0.000 0.989 554 Y HN -0.089 nan 8.280 nan 0.000 0.527 555 L N -1.327 119.924 121.223 0.047 0.000 2.044 555 L HA -0.189 4.152 4.340 0.002 0.000 0.205 555 L C 2.679 179.416 176.870 -0.222 0.000 1.075 555 L CA 1.553 56.275 54.840 -0.197 0.000 0.747 555 L CB -0.768 41.082 42.059 -0.349 0.000 0.903 555 L HN 0.175 nan 8.230 nan 0.000 0.435 556 S N 0.558 116.149 115.700 -0.183 0.000 2.383 556 S HA -0.178 4.293 4.470 0.002 0.000 0.229 556 S C 1.958 176.541 174.600 -0.029 0.000 1.030 556 S CA 1.310 59.431 58.200 -0.132 0.000 1.002 556 S CB -0.358 62.850 63.200 0.013 0.000 0.829 556 S HN 0.356 nan 8.310 nan 0.000 0.467 557 I N 0.886 121.478 120.570 0.037 0.000 2.315 557 I HA -0.037 4.135 4.170 0.002 0.000 0.248 557 I C 2.713 178.808 176.117 -0.037 0.000 1.117 557 I CA 1.072 62.393 61.300 0.036 0.000 1.404 557 I CB -0.338 37.707 38.000 0.075 0.000 1.071 557 I HN 0.257 nan 8.210 nan 0.000 0.419 558 E N 0.458 120.573 120.200 -0.142 0.000 2.230 558 E HA -0.030 4.321 4.350 0.002 0.000 0.192 558 E C 2.417 178.910 176.600 -0.178 0.000 0.987 558 E CA 0.725 56.977 56.400 -0.247 0.000 0.841 558 E CB 0.176 29.468 29.700 -0.681 0.000 0.783 558 E HN 0.299 nan 8.360 nan 0.000 0.481 559 V N 1.634 121.432 119.914 -0.193 0.000 2.379 559 V HA -0.145 3.976 4.120 0.002 0.000 0.243 559 V C 0.940 176.949 176.094 -0.142 0.000 1.035 559 V CA 0.890 63.059 62.300 -0.219 0.000 1.035 559 V CB -0.357 31.330 31.823 -0.228 0.000 0.673 559 V HN 0.329 nan 8.190 nan 0.000 0.457 560 E N 2.242 122.409 120.200 -0.055 0.000 2.765 560 E HA -0.074 4.278 4.350 0.002 0.000 0.256 560 E C -0.339 176.312 176.600 0.085 0.000 0.935 560 E CA 0.110 56.528 56.400 0.030 0.000 0.954 560 E CB 0.140 29.870 29.700 0.050 0.000 0.908 560 E HN 0.694 nan 8.360 nan 0.000 0.500 561 E N 2.637 122.925 120.200 0.148 0.000 2.227 561 E HA 0.252 4.603 4.350 0.002 0.000 0.268 561 E C 0.569 177.242 176.600 0.122 0.000 0.990 561 E CA -0.385 56.137 56.400 0.203 0.000 0.856 561 E CB 1.390 31.265 29.700 0.291 0.000 1.159 561 E HN 0.433 nan 8.360 nan 0.000 0.401 562 V N -1.836 118.140 119.914 0.103 0.000 2.951 562 V HA -0.030 4.091 4.120 0.002 0.000 0.255 562 V C 0.618 176.744 176.094 0.054 0.000 1.088 562 V CA 0.930 63.272 62.300 0.071 0.000 1.109 562 V CB -0.848 31.011 31.823 0.060 0.000 0.724 562 V HN 0.656 nan 8.190 nan 0.000 0.471 563 E N 1.074 121.300 120.200 0.044 0.000 3.449 563 E HA -0.249 4.102 4.350 0.002 0.000 0.289 563 E C 1.134 177.737 176.600 0.005 0.000 0.870 563 E CA 1.631 58.035 56.400 0.007 0.000 0.946 563 E CB -1.918 27.790 29.700 0.013 0.000 1.476 563 E HN 1.054 nan 8.360 nan 0.000 0.466 564 S N -0.573 115.139 115.700 0.020 0.000 3.266 564 S HA 0.431 4.902 4.470 0.002 0.000 0.209 564 S C 0.351 174.962 174.600 0.019 0.000 1.409 564 S CA -0.409 57.802 58.200 0.019 0.000 1.179 564 S CB 0.106 63.321 63.200 0.026 0.000 1.218 564 S HN 0.035 nan 8.310 nan 0.000 0.514 565 V N 2.166 122.084 119.914 0.007 0.000 2.539 565 V HA 0.600 4.721 4.120 0.002 0.000 0.292 565 V C 0.334 176.432 176.094 0.006 0.000 1.045 565 V CA -1.050 61.256 62.300 0.009 0.000 0.945 565 V CB 0.838 32.657 31.823 -0.006 0.000 0.993 565 V HN 0.764 nan 8.190 nan 0.000 0.464 566 R N 4.041 124.550 120.500 0.015 0.000 2.599 566 R HA 0.611 4.953 4.340 0.002 0.000 0.295 566 R C 0.099 176.409 176.300 0.016 0.000 0.963 566 R CA -0.782 55.326 56.100 0.014 0.000 0.883 566 R CB 1.991 32.302 30.300 0.018 0.000 1.171 566 R HN 0.822 nan 8.270 nan 0.000 0.450 567 K N 0.720 121.127 120.400 0.012 0.000 1.692 567 K HA -0.404 3.917 4.320 0.002 0.000 0.132 567 K C 0.557 177.166 176.600 0.015 0.000 1.028 567 K CA 1.665 57.960 56.287 0.013 0.000 0.304 567 K CB -1.343 31.167 32.500 0.017 0.000 0.686 567 K HN 0.549 nan 8.250 nan 0.000 0.815 568 Q N 1.532 121.344 119.800 0.020 0.000 2.311 568 Q HA 0.049 4.391 4.340 0.002 0.000 0.203 568 Q C 1.647 177.664 176.000 0.029 0.000 0.954 568 Q CA 1.940 57.755 55.803 0.020 0.000 0.885 568 Q CB -0.139 28.610 28.738 0.020 0.000 0.963 568 Q HN 0.426 nan 8.270 nan 0.000 0.471 569 D N 0.559 120.982 120.400 0.038 0.000 2.123 569 D HA -0.182 4.459 4.640 0.002 0.000 0.196 569 D C 1.310 177.651 176.300 0.068 0.000 0.992 569 D CA 1.021 55.058 54.000 0.061 0.000 0.833 569 D CB 0.026 40.862 40.800 0.060 0.000 0.954 569 D HN 0.461 nan 8.370 nan 0.000 0.455 570 E N 0.358 120.576 120.200 0.031 0.000 2.160 570 E HA -0.162 4.190 4.350 0.002 0.000 0.195 570 E C 2.073 178.684 176.600 0.019 0.000 0.991 570 E CA 0.705 57.102 56.400 -0.004 0.000 0.810 570 E CB 0.107 29.795 29.700 -0.020 0.000 0.742 570 E HN 0.142 nan 8.360 nan 0.000 0.466 571 R N -0.006 120.513 120.500 0.032 0.000 2.140 571 R HA 0.126 4.467 4.340 0.002 0.000 0.213 571 R C 2.015 178.342 176.300 0.045 0.000 1.059 571 R CA 0.923 57.040 56.100 0.029 0.000 1.000 571 R CB -0.454 29.853 30.300 0.012 0.000 0.910 571 R HN 0.124 nan 8.270 nan 0.000 0.455 572 A N 0.383 123.237 122.820 0.056 0.000 1.970 572 A HA -0.142 4.179 4.320 0.002 0.000 0.216 572 A C 2.004 179.659 177.584 0.120 0.000 1.170 572 A CA 1.377 53.425 52.037 0.017 0.000 0.645 572 A CB -0.645 18.366 19.000 0.018 0.000 0.816 572 A HN 0.541 nan 8.150 nan 0.000 0.447 573 H N 0.032 119.157 119.070 0.091 0.000 2.387 573 H HA -0.136 4.421 4.556 0.002 0.000 0.299 573 H C 1.296 176.691 175.328 0.111 0.000 1.090 573 H CA 1.834 57.968 56.048 0.144 0.000 1.332 573 H CB -0.095 29.725 29.762 0.096 0.000 1.386 573 H HN 0.400 nan 8.280 nan 0.000 0.516 574 D N 0.493 121.134 120.400 0.403 0.000 2.178 574 D HA -0.160 4.481 4.640 0.002 0.000 0.202 574 D C 2.234 178.604 176.300 0.117 0.000 0.974 574 D CA 1.071 55.250 54.000 0.299 0.000 0.841 574 D CB -0.180 40.728 40.800 0.180 0.000 0.953 574 D HN 0.414 nan 8.370 nan 0.000 0.478 575 M N -0.578 119.052 119.600 0.050 0.000 2.156 575 M HA -0.130 4.352 4.480 0.002 0.000 0.264 575 M C 1.491 177.774 176.300 -0.029 0.000 1.067 575 M CA 1.534 56.813 55.300 -0.035 0.000 1.131 575 M CB -0.688 31.823 32.600 -0.149 0.000 1.368 575 M HN 0.125 nan 8.290 nan 0.000 0.416 576 Y N 0.496 120.786 120.300 -0.017 0.000 2.242 576 Y HA -0.116 4.435 4.550 0.002 0.000 0.291 576 Y C 2.592 178.432 175.900 -0.100 0.000 1.137 576 Y CA 1.243 59.312 58.100 -0.052 0.000 1.181 576 Y CB -0.266 38.150 38.460 -0.074 0.000 0.989 576 Y HN 0.446 nan 8.280 nan 0.000 0.527 577 A N -0.266 122.565 122.820 0.018 0.000 1.930 577 A HA -0.246 4.076 4.320 0.002 0.000 0.217 577 A C 2.161 179.758 177.584 0.021 0.000 1.175 577 A CA 1.702 53.698 52.037 -0.068 0.000 0.627 577 A CB -0.679 18.245 19.000 -0.127 0.000 0.815 577 A HN 0.517 nan 8.150 nan 0.000 0.443 578 M N -0.617 119.025 119.600 0.070 0.000 2.175 578 M HA -0.097 4.384 4.480 0.002 0.000 0.264 578 M C 1.887 178.239 176.300 0.086 0.000 1.063 578 M CA 1.312 56.680 55.300 0.113 0.000 1.119 578 M CB -0.109 32.568 32.600 0.127 0.000 1.377 578 M HN 0.225 nan 8.290 nan 0.000 0.415 579 V N 0.109 120.072 119.914 0.082 0.000 2.358 579 V HA -0.275 3.847 4.120 0.002 0.000 0.246 579 V C 2.234 178.370 176.094 0.069 0.000 1.047 579 V CA 1.578 63.940 62.300 0.103 0.000 1.035 579 V CB -0.747 31.174 31.823 0.163 0.000 0.658 579 V HN 0.524 nan 8.190 nan 0.000 0.452 580 L N -0.440 120.772 121.223 -0.019 0.000 2.056 580 L HA -0.190 4.151 4.340 0.002 0.000 0.207 580 L C 2.577 179.387 176.870 -0.101 0.000 1.078 580 L CA 1.758 56.499 54.840 -0.164 0.000 0.749 580 L CB -0.214 41.670 42.059 -0.291 0.000 0.901 580 L HN 0.290 nan 8.230 nan 0.000 0.433 581 K N -0.669 119.727 120.400 -0.006 0.000 2.097 581 K HA -0.120 4.201 4.320 0.002 0.000 0.205 581 K C 2.006 178.703 176.600 0.161 0.000 1.050 581 K CA 1.463 57.791 56.287 0.068 0.000 0.938 581 K CB -0.102 32.504 32.500 0.177 0.000 0.718 581 K HN 0.241 nan 8.250 nan 0.000 0.442 582 M N -0.857 118.839 119.600 0.159 0.000 2.156 582 M HA -0.085 4.396 4.480 0.002 0.000 0.264 582 M C 1.733 178.166 176.300 0.221 0.000 1.067 582 M CA 1.074 56.471 55.300 0.163 0.000 1.131 582 M CB -0.133 32.500 32.600 0.056 0.000 1.368 582 M HN 0.117 nan 8.290 nan 0.000 0.416 583 F N 1.320 121.275 119.950 0.009 0.000 2.146 583 F HA -0.101 4.429 4.527 0.005 0.000 0.298 583 F C 1.712 177.527 175.800 0.026 0.000 1.096 583 F CA 1.452 59.460 58.000 0.014 0.000 1.275 583 F CB -0.764 38.183 39.000 -0.089 0.000 1.008 583 F HN 0.018 nan 8.300 nan 0.000 0.480 584 L N -0.017 121.226 121.223 0.034 0.000 2.156 584 L HA -0.152 4.189 4.340 0.002 0.000 0.208 584 L C 2.375 179.280 176.870 0.058 0.000 1.095 584 L CA 1.131 55.959 54.840 -0.020 0.000 0.770 584 L CB -0.591 41.422 42.059 -0.076 0.000 0.914 584 L HN -0.017 nan 8.230 nan 0.000 0.439 585 K N -0.112 120.324 120.400 0.060 0.000 2.167 585 K HA -0.029 4.292 4.320 0.002 0.000 0.203 585 K C 1.787 178.401 176.600 0.023 0.000 1.052 585 K CA 0.943 57.228 56.287 -0.002 0.000 0.956 585 K CB -0.189 32.349 32.500 0.063 0.000 0.735 585 K HN 0.045 nan 8.250 nan 0.000 0.451 586 V N 0.837 120.824 119.914 0.123 0.000 2.548 586 V HA -0.135 3.986 4.120 0.002 0.000 0.249 586 V C 2.202 178.364 176.094 0.113 0.000 1.055 586 V CA 1.231 63.606 62.300 0.125 0.000 1.065 586 V CB -0.336 31.592 31.823 0.175 0.000 0.681 586 V HN 0.205 nan 8.190 nan 0.000 0.462 587 L N -0.461 120.858 121.223 0.160 0.000 2.095 587 L HA -0.104 4.237 4.340 0.002 0.000 0.204 587 L C 2.590 179.415 176.870 -0.075 0.000 1.080 587 L CA 1.481 56.414 54.840 0.156 0.000 0.759 587 L CB -0.403 41.840 42.059 0.307 0.000 0.914 587 L HN 0.352 nan 8.230 nan 0.000 0.439 588 E N -0.032 119.977 120.200 -0.319 0.000 2.106 588 E HA -0.178 4.173 4.350 0.002 0.000 0.192 588 E C 1.638 178.070 176.600 -0.280 0.000 0.984 588 E CA 0.890 56.942 56.400 -0.579 0.000 0.806 588 E CB 0.070 29.352 29.700 -0.696 0.000 0.750 588 E HN 0.392 nan 8.360 nan 0.000 0.458 589 N N -0.075 118.530 118.700 -0.158 0.000 2.446 589 N HA -0.031 4.710 4.740 0.002 0.000 0.179 589 N C 1.214 176.695 175.510 -0.048 0.000 1.054 589 N CA 0.720 53.715 53.050 -0.092 0.000 0.905 589 N CB 0.028 38.486 38.487 -0.048 0.000 0.973 589 N HN 0.150 nan 8.380 nan 0.000 0.448 590 G N 0.755 109.541 108.800 -0.024 0.000 2.629 590 G HA2 -0.071 3.890 3.960 0.002 0.000 0.213 590 G HA3 -0.071 3.890 3.960 0.002 0.000 0.213 590 G C 0.991 175.911 174.900 0.033 0.000 1.425 590 G CA 1.026 46.142 45.100 0.027 0.000 0.929 590 G HN 0.488 nan 8.290 nan 0.000 0.527 591 N N -2.443 116.292 118.700 0.058 0.000 2.611 591 N HA 0.237 4.979 4.740 0.002 0.000 0.180 591 N C 0.857 176.403 175.510 0.060 0.000 1.769 591 N CA -0.197 52.896 53.050 0.073 0.000 1.349 591 N CB -0.011 38.555 38.487 0.133 0.000 0.860 591 N HN 0.167 nan 8.380 nan 0.000 0.711 592 F N -0.012 119.974 119.950 0.061 0.000 2.602 592 F HA 0.443 4.973 4.527 0.005 0.000 0.284 592 F C 1.608 177.457 175.800 0.083 0.000 1.111 592 F CA 0.135 58.172 58.000 0.062 0.000 1.405 592 F CB 0.284 39.307 39.000 0.038 0.000 1.121 592 F HN 0.152 nan 8.300 nan 0.000 0.603 593 N N 0.022 118.885 118.700 0.272 0.000 2.395 593 N HA 0.092 4.833 4.740 0.002 0.000 0.175 593 N C 1.862 177.486 175.510 0.190 0.000 1.029 593 N CA 0.727 53.904 53.050 0.212 0.000 0.897 593 N CB 0.165 38.751 38.487 0.165 0.000 0.991 593 N HN 0.260 nan 8.380 nan 0.000 0.441 594 L N 0.468 121.794 121.223 0.172 0.000 2.209 594 L HA 0.081 4.422 4.340 0.002 0.000 0.207 594 L C 2.178 179.166 176.870 0.197 0.000 1.094 594 L CA 0.546 55.492 54.840 0.178 0.000 0.790 594 L CB -0.182 41.964 42.059 0.145 0.000 0.932 594 L HN 0.031 nan 8.230 nan 0.000 0.447 595 R N 0.310 120.909 120.500 0.165 0.000 2.092 595 R HA -0.070 4.271 4.340 0.002 0.000 0.231 595 R C 2.404 178.960 176.300 0.427 0.000 1.119 595 R CA 1.203 57.427 56.100 0.207 0.000 0.970 595 R CB -0.617 29.776 30.300 0.154 0.000 0.864 595 R HN 0.361 nan 8.270 nan 0.000 0.440 596 G N 1.207 110.202 108.800 0.326 0.000 2.442 596 G HA2 -0.236 3.725 3.960 0.002 0.000 0.219 596 G HA3 -0.236 3.725 3.960 0.002 0.000 0.219 596 G C 1.428 176.501 174.900 0.289 0.000 1.141 596 G CA 0.661 45.941 45.100 0.300 0.000 0.763 596 G HN 0.180 nan 8.290 nan 0.000 0.554 597 I N -0.565 120.155 120.570 0.250 0.000 2.394 597 I HA -0.049 4.122 4.170 0.002 0.000 0.251 597 I C 2.364 178.578 176.117 0.162 0.000 1.136 597 I CA 0.736 62.154 61.300 0.197 0.000 1.425 597 I CB -0.172 37.962 38.000 0.223 0.000 1.079 597 I HN 0.225 nan 8.210 nan 0.000 0.425 598 F N 0.731 120.707 119.950 0.044 0.000 2.206 598 F HA -0.215 4.308 4.527 -0.006 0.000 0.298 598 F C 2.198 177.926 175.800 -0.119 0.000 1.090 598 F CA 1.451 59.392 58.000 -0.098 0.000 1.323 598 F CB -0.279 38.601 39.000 -0.199 0.000 1.028 598 F HN -0.057 nan 8.300 nan 0.000 0.492 599 Y N 0.451 120.844 120.300 0.155 0.000 2.242 599 Y HA -0.180 4.366 4.550 -0.006 0.000 0.291 599 Y C 2.388 178.250 175.900 -0.062 0.000 1.137 599 Y CA 1.498 59.638 58.100 0.066 0.000 1.181 599 Y CB -0.714 37.802 38.460 0.093 0.000 0.989 599 Y HN 0.073 nan 8.280 nan 0.000 0.527 600 N N -0.044 118.718 118.700 0.104 0.000 2.270 600 N HA -0.103 4.638 4.740 0.002 0.000 0.181 600 N C 1.778 177.235 175.510 -0.090 0.000 1.016 600 N CA 0.940 54.009 53.050 0.032 0.000 0.870 600 N CB -0.254 38.275 38.487 0.069 0.000 0.979 600 N HN 0.352 nan 8.380 nan 0.000 0.431 601 L N 0.561 121.658 121.223 -0.210 0.000 2.109 601 L HA -0.012 4.329 4.340 0.002 0.000 0.207 601 L C 2.580 179.207 176.870 -0.404 0.000 1.086 601 L CA 0.591 55.198 54.840 -0.388 0.000 0.760 601 L CB -0.139 41.625 42.059 -0.493 0.000 0.910 601 L HN 0.037 nan 8.230 nan 0.000 0.437 602 R N 0.788 121.048 120.500 -0.401 0.000 2.092 602 R HA -0.145 4.196 4.340 0.002 0.000 0.231 602 R C 2.074 178.288 176.300 -0.144 0.000 1.119 602 R CA 1.422 57.323 56.100 -0.330 0.000 0.970 602 R CB -0.055 30.053 30.300 -0.320 0.000 0.864 602 R HN 0.356 nan 8.270 nan 0.000 0.440 603 K N -0.163 120.187 120.400 -0.083 0.000 2.103 603 K HA -0.077 4.244 4.320 0.002 0.000 0.204 603 K C 2.230 178.845 176.600 0.025 0.000 1.052 603 K CA 1.019 57.305 56.287 -0.002 0.000 0.945 603 K CB 0.006 32.517 32.500 0.019 0.000 0.722 603 K HN 0.236 nan 8.250 nan 0.000 0.443 604 Q N 0.213 119.999 119.800 -0.025 0.000 2.123 604 Q HA -0.137 4.204 4.340 0.002 0.000 0.199 604 Q C 2.139 178.239 176.000 0.167 0.000 0.966 604 Q CA 1.105 56.931 55.803 0.038 0.000 0.845 604 Q CB 0.052 28.804 28.738 0.024 0.000 0.907 604 Q HN 0.074 nan 8.270 nan 0.000 0.439 605 R N 1.047 121.573 120.500 0.044 0.000 2.090 605 R HA -0.039 4.302 4.340 0.002 0.000 0.228 605 R C 1.825 178.212 176.300 0.145 0.000 1.110 605 R CA 1.438 57.588 56.100 0.084 0.000 0.973 605 R CB -0.113 30.130 30.300 -0.095 0.000 0.869 605 R HN 0.047 nan 8.270 nan 0.000 0.440 606 R N -1.132 119.427 120.500 0.098 0.000 2.090 606 R HA -0.047 4.294 4.340 0.002 0.000 0.228 606 R C 1.979 178.351 176.300 0.119 0.000 1.110 606 R CA 1.422 57.572 56.100 0.082 0.000 0.973 606 R CB -0.354 29.972 30.300 0.042 0.000 0.869 606 R HN 0.259 nan 8.270 nan 0.000 0.440 607 F N 1.108 121.062 119.950 0.008 0.000 2.163 607 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 607 F C 1.912 177.781 175.800 0.113 0.000 1.094 607 F CA 1.037 59.031 58.000 -0.009 0.000 1.290 607 F CB 0.012 38.977 39.000 -0.057 0.000 1.017 607 F HN -0.133 nan 8.300 nan 0.000 0.483 608 I N 0.609 121.479 120.570 0.501 0.000 2.252 608 I HA -0.248 3.924 4.170 0.002 0.000 0.245 608 I C 1.843 178.131 176.117 0.285 0.000 1.102 608 I CA 1.423 63.019 61.300 0.493 0.000 1.385 608 I CB -1.199 37.112 38.000 0.519 0.000 1.064 608 I HN 0.155 nan 8.210 nan 0.000 0.414 609 D N 0.613 121.150 120.400 0.228 0.000 2.178 609 D HA -0.155 4.486 4.640 0.002 0.000 0.202 609 D C 2.066 178.424 176.300 0.096 0.000 0.974 609 D CA 0.896 54.997 54.000 0.169 0.000 0.841 609 D CB -0.033 40.854 40.800 0.145 0.000 0.953 609 D HN 0.359 nan 8.370 nan 0.000 0.478 610 E N 0.473 120.695 120.200 0.038 0.000 2.112 610 E HA -0.072 4.279 4.350 0.002 0.000 0.190 610 E C 2.135 178.743 176.600 0.012 0.000 0.979 610 E CA -0.038 56.362 56.400 0.001 0.000 0.814 610 E CB -0.144 29.450 29.700 -0.178 0.000 0.762 610 E HN 0.203 nan 8.360 nan 0.000 0.460 611 L N 1.225 122.427 121.223 -0.035 0.000 2.093 611 L HA -0.096 4.245 4.340 0.002 0.000 0.208 611 L C 2.141 178.846 176.870 -0.274 0.000 1.085 611 L CA 1.285 55.986 54.840 -0.232 0.000 0.755 611 L CB -0.739 41.142 42.059 -0.297 0.000 0.904 611 L HN -0.081 nan 8.230 nan 0.000 0.435 612 V N 0.263 120.130 119.914 -0.078 0.000 2.548 612 V HA -0.212 3.909 4.120 0.002 0.000 0.249 612 V C 2.572 178.638 176.094 -0.045 0.000 1.055 612 V CA 1.398 63.691 62.300 -0.012 0.000 1.065 612 V CB -0.556 31.326 31.823 0.099 0.000 0.681 612 V HN 0.430 nan 8.190 nan 0.000 0.462 613 K N 0.242 120.646 120.400 0.007 0.000 2.097 613 K HA -0.156 4.165 4.320 0.002 0.000 0.206 613 K C 2.128 178.749 176.600 0.036 0.000 1.049 613 K CA 1.373 57.699 56.287 0.065 0.000 0.933 613 K CB -0.412 32.200 32.500 0.186 0.000 0.717 613 K HN 0.338 nan 8.250 nan 0.000 0.442 614 L N 0.950 122.134 121.223 -0.065 0.000 2.093 614 L HA -0.077 4.264 4.340 0.002 0.000 0.208 614 L C 1.915 178.570 176.870 -0.357 0.000 1.085 614 L CA 1.530 56.233 54.840 -0.228 0.000 0.755 614 L CB -0.650 40.991 42.059 -0.696 0.000 0.904 614 L HN -0.117 nan 8.230 nan 0.000 0.435 615 V N 0.057 119.760 119.914 -0.351 0.000 2.427 615 V HA -0.223 3.899 4.120 0.002 0.000 0.248 615 V C 2.713 178.656 176.094 -0.250 0.000 1.051 615 V CA 1.772 63.906 62.300 -0.277 0.000 1.048 615 V CB -0.588 31.161 31.823 -0.123 0.000 0.666 615 V HN 0.477 nan 8.190 nan 0.000 0.456 616 K N -0.503 119.758 120.400 -0.231 0.000 2.155 616 K HA 0.015 4.336 4.320 0.002 0.000 0.203 616 K C 2.020 178.550 176.600 -0.115 0.000 1.052 616 K CA 0.918 57.084 56.287 -0.201 0.000 0.948 616 K CB -0.075 32.347 32.500 -0.129 0.000 0.728 616 K HN 0.380 nan 8.250 nan 0.000 0.448 617 L N 0.325 121.493 121.223 -0.093 0.000 2.156 617 L HA -0.125 4.216 4.340 0.002 0.000 0.208 617 L C 2.237 179.067 176.870 -0.068 0.000 1.095 617 L CA 0.762 55.568 54.840 -0.056 0.000 0.770 617 L CB -0.307 41.741 42.059 -0.018 0.000 0.914 617 L HN -0.013 nan 8.230 nan 0.000 0.439 618 V N 0.099 119.950 119.914 -0.105 0.000 2.453 618 V HA -0.176 3.945 4.120 0.002 0.000 0.247 618 V C 2.631 178.710 176.094 -0.025 0.000 1.048 618 V CA 1.657 63.915 62.300 -0.069 0.000 1.049 618 V CB -0.246 31.531 31.823 -0.076 0.000 0.672 618 V HN 0.441 nan 8.190 nan 0.000 0.457 619 A N -1.032 121.761 122.820 -0.045 0.000 2.016 619 A HA -0.133 4.188 4.320 0.002 0.000 0.217 619 A C 2.300 179.874 177.584 -0.017 0.000 1.162 619 A CA 1.440 53.462 52.037 -0.025 0.000 0.662 619 A CB -0.313 18.654 19.000 -0.056 0.000 0.812 619 A HN 0.446 nan 8.150 nan 0.000 0.450 620 K N 0.288 120.671 120.400 -0.028 0.000 2.103 620 K HA -0.100 4.221 4.320 0.002 0.000 0.204 620 K C 0.816 177.410 176.600 -0.010 0.000 1.052 620 K CA 0.774 57.051 56.287 -0.017 0.000 0.945 620 K CB -0.060 32.426 32.500 -0.022 0.000 0.722 620 K HN 0.621 nan 8.250 nan 0.000 0.443 621 E N 2.009 122.202 120.200 -0.012 0.000 2.414 621 E HA 0.021 4.372 4.350 0.002 0.000 0.263 621 E C -2.468 174.132 176.600 0.000 0.000 1.000 621 E CA -1.703 54.693 56.400 -0.007 0.000 0.914 621 E CB 0.819 30.515 29.700 -0.008 0.000 0.948 621 E HN -0.028 nan 8.360 nan 0.000 0.444 622 P HA 0.478 nan 4.420 nan 0.000 0.288 622 P C -0.605 176.697 177.300 0.004 0.000 1.267 622 P CA -0.326 62.776 63.100 0.003 0.000 0.815 622 P CB 1.788 33.489 31.700 0.002 0.000 0.989 623 G N 1.630 110.433 108.800 0.005 0.000 2.336 623 G HA2 0.247 4.208 3.960 0.002 0.000 0.300 623 G HA3 0.247 4.208 3.960 0.002 0.000 0.300 623 G C -1.454 173.450 174.900 0.005 0.000 1.375 623 G CA -0.903 44.199 45.100 0.004 0.000 0.885 623 G HN 0.764 nan 8.290 nan 0.000 0.599 624 N N -0.120 118.582 118.700 0.002 0.000 2.424 624 N HA 0.170 4.911 4.740 0.002 0.000 0.257 624 N C 1.413 176.924 175.510 0.001 0.000 1.250 624 N CA -0.009 53.042 53.050 0.001 0.000 0.946 624 N CB 1.072 39.558 38.487 -0.002 0.000 1.175 624 N HN 0.883 nan 8.380 nan 0.000 0.477 625 R N 0.576 121.076 120.500 -0.000 0.000 2.159 625 R HA -0.266 4.075 4.340 0.002 0.000 0.252 625 R C 1.028 177.319 176.300 -0.015 0.000 1.144 625 R CA 2.090 58.187 56.100 -0.005 0.000 0.961 625 R CB -0.252 30.043 30.300 -0.008 0.000 0.877 625 R HN 0.632 nan 8.270 nan 0.000 0.444 626 N N 0.260 118.949 118.700 -0.018 0.000 2.244 626 N HA -0.156 4.585 4.740 0.002 0.000 0.183 626 N C 1.544 177.046 175.510 -0.014 0.000 1.016 626 N CA 1.104 54.140 53.050 -0.024 0.000 0.866 626 N CB -0.101 38.372 38.487 -0.023 0.000 0.980 626 N HN 0.354 nan 8.380 nan 0.000 0.430 627 K N 1.216 121.613 120.400 -0.006 0.000 2.167 627 K HA 0.043 4.364 4.320 0.002 0.000 0.203 627 K C 1.772 178.379 176.600 0.011 0.000 1.052 627 K CA 0.737 57.024 56.287 0.001 0.000 0.956 627 K CB 0.228 32.728 32.500 0.001 0.000 0.735 627 K HN 0.030 nan 8.250 nan 0.000 0.451 628 K N -0.273 120.136 120.400 0.015 0.000 2.155 628 K HA -0.092 4.229 4.320 0.002 0.000 0.203 628 K C 2.098 178.737 176.600 0.064 0.000 1.052 628 K CA 1.682 57.991 56.287 0.037 0.000 0.948 628 K CB -0.019 32.504 32.500 0.038 0.000 0.728 628 K HN 0.273 nan 8.250 nan 0.000 0.448 629 T N -0.908 113.660 114.554 0.023 0.000 2.867 629 T HA -0.090 4.261 4.350 0.002 0.000 0.268 629 T C 1.666 176.386 174.700 0.034 0.000 1.057 629 T CA 0.992 63.091 62.100 -0.002 0.000 1.136 629 T CB -0.032 68.786 68.868 -0.083 0.000 0.874 629 T HN 0.176 nan 8.240 nan 0.000 0.466 630 E N 0.611 120.824 120.200 0.021 0.000 2.106 630 E HA -0.107 4.244 4.350 0.002 0.000 0.192 630 E C 2.192 178.816 176.600 0.040 0.000 0.984 630 E CA 1.139 57.550 56.400 0.018 0.000 0.806 630 E CB -0.068 29.636 29.700 0.006 0.000 0.750 630 E HN 0.467 nan 8.360 nan 0.000 0.458 631 K N 0.672 121.103 120.400 0.051 0.000 2.103 631 K HA -0.123 4.198 4.320 0.002 0.000 0.204 631 K C 1.684 178.316 176.600 0.054 0.000 1.052 631 K CA 0.880 57.191 56.287 0.039 0.000 0.945 631 K CB -0.480 32.034 32.500 0.025 0.000 0.722 631 K HN 0.011 nan 8.250 nan 0.000 0.443 632 F N 1.846 121.757 119.950 -0.065 0.000 2.186 632 F HA -0.080 4.449 4.527 0.003 0.000 0.299 632 F C 1.917 177.653 175.800 -0.107 0.000 1.090 632 F CA 1.649 59.588 58.000 -0.101 0.000 1.307 632 F CB -0.065 38.860 39.000 -0.126 0.000 1.019 632 F HN 0.162 nan 8.300 nan 0.000 0.489 633 Q N -0.433 119.483 119.800 0.193 0.000 2.123 633 Q HA -0.207 4.134 4.340 0.002 0.000 0.199 633 Q C 2.063 178.098 176.000 0.057 0.000 0.966 633 Q CA 1.531 57.396 55.803 0.103 0.000 0.845 633 Q CB -0.219 28.542 28.738 0.038 0.000 0.907 633 Q HN 0.224 nan 8.270 nan 0.000 0.439 634 K N 1.353 121.780 120.400 0.044 0.000 2.103 634 K HA -0.069 4.252 4.320 0.002 0.000 0.204 634 K C 1.742 178.368 176.600 0.044 0.000 1.052 634 K CA 0.925 57.233 56.287 0.035 0.000 0.945 634 K CB -0.166 32.350 32.500 0.026 0.000 0.722 634 K HN 0.112 nan 8.250 nan 0.000 0.443 635 L N 0.408 121.641 121.223 0.016 0.000 2.093 635 L HA -0.102 4.240 4.340 0.002 0.000 0.208 635 L C 2.217 179.135 176.870 0.080 0.000 1.085 635 L CA 0.905 55.779 54.840 0.056 0.000 0.755 635 L CB -0.311 41.718 42.059 -0.050 0.000 0.904 635 L HN 0.193 nan 8.230 nan 0.000 0.435 636 L N -0.688 120.522 121.223 -0.023 0.000 2.093 636 L HA -0.164 4.177 4.340 0.002 0.000 0.208 636 L C 2.709 179.667 176.870 0.146 0.000 1.085 636 L CA 1.157 56.002 54.840 0.008 0.000 0.755 636 L CB -0.586 41.450 42.059 -0.037 0.000 0.904 636 L HN 0.234 nan 8.230 nan 0.000 0.435 637 A N -0.823 122.059 122.820 0.103 0.000 2.021 637 A HA -0.086 4.235 4.320 0.002 0.000 0.216 637 A C 1.114 178.763 177.584 0.109 0.000 1.163 637 A CA 0.061 52.156 52.037 0.096 0.000 0.676 637 A CB -0.225 18.810 19.000 0.059 0.000 0.818 637 A HN 0.249 nan 8.150 nan 0.000 0.453 638 E N 2.175 122.451 120.200 0.127 0.000 2.463 638 E HA 0.020 4.371 4.350 0.002 0.000 0.248 638 E C -0.072 176.634 176.600 0.177 0.000 1.106 638 E CA 0.182 56.662 56.400 0.133 0.000 0.946 638 E CB 0.007 29.795 29.700 0.146 0.000 0.971 638 E HN 0.440 nan 8.360 nan 0.000 0.478 639 Q N 3.333 123.201 119.800 0.113 0.000 2.373 639 Q HA 0.069 4.410 4.340 0.002 0.000 0.255 639 Q C 0.115 176.165 176.000 0.084 0.000 0.980 639 Q CA 0.612 56.475 55.803 0.100 0.000 0.882 639 Q CB 0.586 29.360 28.738 0.061 0.000 1.249 639 Q HN 0.810 nan 8.270 nan 0.000 0.438 640 D N -0.730 119.713 120.400 0.073 0.000 2.882 640 D HA -0.283 4.358 4.640 0.002 0.000 0.229 640 D C 0.411 176.689 176.300 -0.037 0.000 1.167 640 D CA 1.536 55.546 54.000 0.017 0.000 0.759 640 D CB -1.408 39.392 40.800 0.000 0.000 1.088 640 D HN 0.695 nan 8.370 nan 0.000 0.425 641 M N -0.980 118.595 119.600 -0.041 0.000 2.506 641 M HA 0.216 4.697 4.480 0.002 0.000 0.260 641 M C -0.510 175.404 176.300 -0.643 0.000 1.104 641 M CA 0.608 55.707 55.300 -0.334 0.000 1.112 641 M CB 0.228 32.590 32.600 -0.397 0.000 1.401 641 M HN 0.106 nan 8.290 nan 0.000 0.473 642 F N -0.536 119.348 119.950 -0.111 0.000 2.561 642 F HA 0.372 4.899 4.527 -0.001 0.000 0.321 642 F C 0.946 176.634 175.800 -0.187 0.000 1.065 642 F CA -1.015 56.888 58.000 -0.161 0.000 0.934 642 F CB 1.034 39.885 39.000 -0.250 0.000 1.215 642 F HN -0.307 nan 8.300 nan 0.000 0.471 643 K N 0.130 120.534 120.400 0.008 0.000 2.442 643 K HA -0.005 4.316 4.320 0.002 0.000 0.199 643 K C -0.017 176.525 176.600 -0.097 0.000 1.044 643 K CA 0.556 56.818 56.287 -0.042 0.000 0.941 643 K CB -0.003 32.479 32.500 -0.030 0.000 0.759 643 K HN 0.330 nan 8.250 nan 0.000 0.472 644 V N 0.791 120.579 119.914 -0.210 0.000 2.815 644 V HA 0.263 4.384 4.120 0.002 0.000 0.314 644 V C -1.370 174.495 176.094 -0.382 0.000 1.064 644 V CA -1.129 60.964 62.300 -0.344 0.000 0.952 644 V CB 1.915 33.363 31.823 -0.625 0.000 1.020 644 V HN 0.086 nan 8.190 nan 0.000 0.439 645 N N 4.435 123.024 118.700 -0.185 0.000 2.485 645 N HA 0.353 5.094 4.740 0.002 0.000 0.243 645 N C 0.393 175.933 175.510 0.051 0.000 0.987 645 N CA -0.110 52.900 53.050 -0.066 0.000 0.940 645 N CB 1.023 39.541 38.487 0.051 0.000 1.122 645 N HN 0.642 nan 8.380 nan 0.000 0.509 646 F N 0.280 120.309 119.950 0.130 0.000 2.216 646 F HA -0.216 4.316 4.527 0.008 0.000 0.300 646 F C 2.684 178.642 175.800 0.263 0.000 1.085 646 F CA 1.082 59.203 58.000 0.202 0.000 1.326 646 F CB 0.006 38.990 39.000 -0.026 0.000 1.027 646 F HN 0.433 nan 8.300 nan 0.000 0.497 647 T N -1.568 113.168 114.554 0.303 0.000 2.833 647 T HA -0.171 4.181 4.350 0.002 0.000 0.269 647 T C 0.797 175.549 174.700 0.086 0.000 1.054 647 T CA 1.142 63.342 62.100 0.166 0.000 1.135 647 T CB -0.295 68.637 68.868 0.107 0.000 0.869 647 T HN 0.225 nan 8.240 nan 0.000 0.466 648 N N -0.213 118.543 118.700 0.093 0.000 2.416 648 N HA 0.485 5.226 4.740 0.002 0.000 0.276 648 N C -1.415 174.118 175.510 0.039 0.000 1.261 648 N CA -0.816 52.199 53.050 -0.060 0.000 0.790 648 N CB 2.114 40.583 38.487 -0.029 0.000 1.554 648 N HN 0.340 nan 8.380 nan 0.000 0.481 649 F N -0.978 119.038 119.950 0.111 0.000 2.754 649 F HA 0.550 5.078 4.527 0.002 0.000 0.320 649 F C -0.073 175.762 175.800 0.058 0.000 1.156 649 F CA -1.091 56.961 58.000 0.087 0.000 0.950 649 F CB 0.296 39.380 39.000 0.140 0.000 1.388 649 F HN 0.088 nan 8.300 nan 0.000 0.485 650 E N 1.791 122.172 120.200 0.302 0.000 2.415 650 E HA 0.180 4.531 4.350 0.002 0.000 0.263 650 E C -2.447 174.322 176.600 0.280 0.000 0.995 650 E CA -1.321 55.192 56.400 0.189 0.000 0.915 650 E CB 0.169 29.941 29.700 0.120 0.000 0.951 650 E HN 0.251 nan 8.360 nan 0.000 0.449 651 P HA 0.086 nan 4.420 nan 0.000 0.265 651 P C -0.461 176.906 177.300 0.111 0.000 1.193 651 P CA 0.481 63.651 63.100 0.117 0.000 0.765 651 P CB 0.403 32.054 31.700 -0.081 0.000 0.823 652 I N 4.814 125.486 120.570 0.170 0.000 2.499 652 I HA 0.308 4.480 4.170 0.002 0.000 0.288 652 I C -2.401 173.797 176.117 0.135 0.000 1.048 652 I CA -2.979 58.374 61.300 0.090 0.000 1.062 652 I CB 2.400 40.360 38.000 -0.067 0.000 1.238 652 I HN 0.092 nan 8.210 nan 0.000 0.426 653 P HA -0.054 nan 4.420 nan 0.000 0.262 653 P C -0.421 176.814 177.300 -0.109 0.000 1.199 653 P CA 0.045 63.184 63.100 0.066 0.000 0.763 653 P CB 0.044 31.777 31.700 0.054 0.000 0.790 654 F N 8.107 127.805 119.950 -0.420 0.000 2.602 654 F HA 0.058 4.585 4.527 0.000 0.000 0.385 654 F C -1.329 174.148 175.800 -0.538 0.000 1.063 654 F CA -1.915 55.732 58.000 -0.588 0.000 1.233 654 F CB -0.027 38.528 39.000 -0.742 0.000 1.067 654 F HN 0.392 nan 8.300 nan 0.000 0.564 655 P HA -0.177 nan 4.420 nan 0.000 0.219 655 P C 2.067 178.744 177.300 -1.040 0.000 1.146 655 P CA 1.386 63.913 63.100 -0.956 0.000 0.808 655 P CB 0.210 31.222 31.700 -1.146 0.000 0.779 656 L N -1.527 118.871 121.223 -1.376 0.000 2.131 656 L HA 0.024 4.365 4.340 0.002 0.000 0.206 656 L C 0.667 177.347 176.870 -0.317 0.000 1.087 656 L CA 1.204 55.588 54.840 -0.761 0.000 0.767 656 L CB -0.042 41.600 42.059 -0.695 0.000 0.917 656 L HN -0.060 nan 8.230 nan 0.000 0.441 657 D N -1.384 118.820 120.400 -0.327 0.000 2.420 657 D HA 0.188 4.829 4.640 0.002 0.000 0.255 657 D C -1.974 174.196 176.300 -0.216 0.000 1.185 657 D CA -1.628 52.293 54.000 -0.132 0.000 0.904 657 D CB 1.889 42.666 40.800 -0.037 0.000 1.102 657 D HN -0.140 nan 8.370 nan 0.000 0.534 658 P HA -0.101 nan 4.420 nan 0.000 0.221 658 P C 1.100 178.249 177.300 -0.252 0.000 1.145 658 P CA 0.802 63.768 63.100 -0.222 0.000 0.795 658 P CB 0.495 32.103 31.700 -0.153 0.000 0.775 659 E N -0.553 119.526 120.200 -0.201 0.000 2.265 659 E HA -0.081 4.270 4.350 0.002 0.000 0.196 659 E C 0.983 177.335 176.600 -0.414 0.000 0.996 659 E CA 0.550 56.808 56.400 -0.238 0.000 0.832 659 E CB -0.078 29.555 29.700 -0.113 0.000 0.756 659 E HN 0.336 nan 8.360 nan 0.000 0.491 660 I N -1.675 118.644 120.570 -0.419 0.000 2.436 660 I HA 0.303 4.474 4.170 0.002 0.000 0.289 660 I C -0.790 175.038 176.117 -0.481 0.000 1.010 660 I CA -0.922 60.103 61.300 -0.458 0.000 1.098 660 I CB 0.749 38.575 38.000 -0.291 0.000 1.266 660 I HN -0.254 nan 8.210 nan 0.000 0.434 661 Y N 6.210 126.427 120.300 -0.139 0.000 2.295 661 Y HA 0.563 5.114 4.550 0.003 0.000 0.331 661 Y C 0.888 176.672 175.900 -0.193 0.000 1.311 661 Y CA -0.654 57.364 58.100 -0.136 0.000 1.430 661 Y CB 0.686 39.098 38.460 -0.079 0.000 1.339 661 Y HN 0.532 nan 8.280 nan 0.000 0.552 662 I N -1.818 118.749 120.570 -0.006 0.000 2.797 662 I HA 0.698 4.870 4.170 0.002 0.000 0.307 662 I C -0.528 175.625 176.117 0.060 0.000 1.033 662 I CA -0.808 60.471 61.300 -0.035 0.000 1.071 662 I CB 2.104 39.998 38.000 -0.177 0.000 1.255 662 I HN 0.460 nan 8.210 nan 0.000 0.445 663 T N 1.430 115.910 114.554 -0.122 0.000 2.892 663 T HA 0.315 4.666 4.350 0.002 0.000 0.280 663 T C -0.522 173.638 174.700 -0.900 0.000 1.004 663 T CA -0.917 60.872 62.100 -0.519 0.000 0.950 663 T CB 0.507 69.180 68.868 -0.325 0.000 1.309 663 T HN 0.810 nan 8.240 nan 0.000 0.592 664 K N 0.353 119.941 120.400 -1.353 0.000 2.467 664 K HA -0.207 4.114 4.320 0.002 0.000 0.249 664 K C -0.516 176.153 176.600 0.114 0.000 1.077 664 K CA 0.462 56.418 56.287 -0.551 0.000 1.115 664 K CB -0.680 31.703 32.500 -0.196 0.000 0.707 664 K HN 0.456 nan 8.250 nan 0.000 0.422 665 I N 1.004 121.791 120.570 0.363 0.000 2.886 665 I HA 0.066 4.237 4.170 0.002 0.000 0.299 665 I C 0.267 176.404 176.117 0.033 0.000 1.044 665 I CA -1.084 60.281 61.300 0.109 0.000 1.310 665 I CB 1.263 39.274 38.000 0.020 0.000 1.441 665 I HN 0.317 nan 8.210 nan 0.000 0.578 666 V N 5.956 125.841 119.914 -0.048 0.000 2.350 666 V HA 0.143 4.264 4.120 0.002 0.000 0.276 666 V C -1.630 174.427 176.094 -0.061 0.000 1.028 666 V CA -1.104 61.172 62.300 -0.040 0.000 0.860 666 V CB 0.982 32.776 31.823 -0.048 0.000 0.990 666 V HN 0.650 nan 8.190 nan 0.000 0.453 667 P HA -0.073 nan 4.420 nan 0.000 0.215 667 P C 1.730 179.003 177.300 -0.045 0.000 1.157 667 P CA 1.076 64.164 63.100 -0.020 0.000 0.859 667 P CB 0.100 31.808 31.700 0.014 0.000 0.786 668 M N -1.281 118.293 119.600 -0.043 0.000 2.296 668 M HA -0.038 4.443 4.480 0.002 0.000 0.265 668 M C 1.640 177.890 176.300 -0.083 0.000 1.064 668 M CA 1.255 56.522 55.300 -0.054 0.000 1.109 668 M CB -1.253 31.323 32.600 -0.040 0.000 1.396 668 M HN -0.126 nan 8.290 nan 0.000 0.430 669 R N 1.035 121.478 120.500 -0.095 0.000 2.328 669 R HA 0.040 4.382 4.340 0.002 0.000 0.206 669 R C 0.257 176.454 176.300 -0.173 0.000 0.990 669 R CA 0.212 56.240 56.100 -0.120 0.000 1.085 669 R CB -0.783 29.453 30.300 -0.107 0.000 0.998 669 R HN 0.424 nan 8.270 nan 0.000 0.484 670 T N -1.474 112.966 114.554 -0.190 0.000 2.767 670 T HA 0.397 4.748 4.350 0.002 0.000 0.284 670 T C 0.338 174.858 174.700 -0.301 0.000 0.973 670 T CA -0.655 61.278 62.100 -0.279 0.000 0.996 670 T CB 1.914 70.576 68.868 -0.343 0.000 0.927 670 T HN 0.081 nan 8.240 nan 0.000 0.456 671 S N 3.771 119.253 115.700 -0.362 0.000 2.739 671 S HA 0.841 5.312 4.470 0.002 0.000 0.306 671 S C -0.559 173.736 174.600 -0.509 0.000 1.115 671 S CA -1.087 56.883 58.200 -0.382 0.000 0.985 671 S CB 0.914 63.906 63.200 -0.346 0.000 1.133 671 S HN 0.767 nan 8.310 nan 0.000 0.541 672 L N 0.532 121.492 121.223 -0.439 0.000 2.341 672 L HA 0.622 4.963 4.340 0.002 0.000 0.267 672 L C -1.080 175.566 176.870 -0.373 0.000 1.009 672 L CA -0.855 53.728 54.840 -0.429 0.000 0.819 672 L CB 1.479 43.399 42.059 -0.231 0.000 1.323 672 L HN 0.596 nan 8.230 nan 0.000 0.425 673 F N 0.642 120.568 119.950 -0.041 0.000 2.380 673 F HA 0.345 4.873 4.527 0.002 0.000 0.321 673 F C 1.495 177.279 175.800 -0.027 0.000 1.103 673 F CA -0.767 57.216 58.000 -0.028 0.000 1.067 673 F CB 0.751 39.739 39.000 -0.020 0.000 1.265 673 F HN 0.362 nan 8.300 nan 0.000 0.517 674 K N -0.088 120.448 120.400 0.226 0.000 2.148 674 K HA -0.057 4.264 4.320 0.002 0.000 0.204 674 K C 1.084 177.726 176.600 0.070 0.000 1.050 674 K CA 0.587 56.929 56.287 0.092 0.000 0.942 674 K CB -0.642 31.886 32.500 0.046 0.000 0.724 674 K HN 0.503 nan 8.250 nan 0.000 0.446 675 S N 0.497 116.246 115.700 0.082 0.000 2.563 675 S HA 0.115 4.586 4.470 0.002 0.000 0.269 675 S C 1.456 176.093 174.600 0.061 0.000 1.364 675 S CA 0.293 58.524 58.200 0.052 0.000 1.010 675 S CB 0.837 64.055 63.200 0.030 0.000 0.877 675 S HN 0.347 nan 8.310 nan 0.000 0.549 676 A N 2.566 125.415 122.820 0.047 0.000 1.972 676 A HA 0.046 4.367 4.320 0.002 0.000 0.219 676 A C 0.938 178.556 177.584 0.056 0.000 1.169 676 A CA 1.440 53.504 52.037 0.046 0.000 0.635 676 A CB -0.706 18.319 19.000 0.041 0.000 0.810 676 A HN 0.903 nan 8.150 nan 0.000 0.446 677 L N -1.775 119.489 121.223 0.068 0.000 2.732 677 L HA 0.536 4.878 4.340 0.002 0.000 0.246 677 L C -0.741 176.193 176.870 0.106 0.000 1.407 677 L CA -0.861 54.031 54.840 0.087 0.000 0.861 677 L CB -0.392 41.721 42.059 0.090 0.000 1.161 677 L HN 0.034 nan 8.230 nan 0.000 0.510 678 M N 1.198 120.856 119.600 0.096 0.000 2.323 678 M HA 0.119 4.601 4.480 0.002 0.000 0.386 678 M C -2.050 174.323 176.300 0.122 0.000 1.525 678 M CA -0.168 55.200 55.300 0.112 0.000 0.914 678 M CB -1.047 31.594 32.600 0.068 0.000 2.042 678 M HN 0.147 nan 8.290 nan 0.000 0.483 679 P HA 0.288 nan 4.420 nan 0.000 0.271 679 P C -0.601 176.743 177.300 0.073 0.000 1.216 679 P CA -0.272 62.944 63.100 0.194 0.000 0.776 679 P CB 0.664 32.542 31.700 0.297 0.000 0.881 680 A N 3.032 125.854 122.820 0.004 0.000 2.366 680 A HA 0.351 4.672 4.320 0.002 0.000 0.249 680 A C 0.350 177.823 177.584 -0.186 0.000 1.084 680 A CA -0.136 51.728 52.037 -0.288 0.000 0.794 680 A CB -0.034 18.668 19.000 -0.497 0.000 1.034 680 A HN 0.580 nan 8.150 nan 0.000 0.491 681 K N 0.260 120.442 120.400 -0.364 0.000 2.118 681 K HA 0.623 4.944 4.320 0.002 0.000 0.254 681 K C -1.423 175.043 176.600 -0.224 0.000 0.961 681 K CA -0.586 55.608 56.287 -0.156 0.000 0.876 681 K CB 0.697 33.061 32.500 -0.226 0.000 1.077 681 K HN 0.371 nan 8.250 nan 0.000 0.440 682 L N 1.467 122.605 121.223 -0.143 0.000 2.323 682 L HA 0.446 4.787 4.340 0.002 0.000 0.265 682 L C 0.216 176.916 176.870 -0.282 0.000 1.012 682 L CA -0.677 53.975 54.840 -0.313 0.000 0.820 682 L CB 1.420 43.166 42.059 -0.522 0.000 1.334 682 L HN 0.762 nan 8.230 nan 0.000 0.427 683 T N 0.524 114.904 114.554 -0.290 0.000 2.849 683 T HA 0.625 4.976 4.350 0.002 0.000 0.284 683 T C -0.551 173.954 174.700 -0.326 0.000 1.004 683 T CA 0.185 62.173 62.100 -0.188 0.000 1.021 683 T CB 0.385 69.181 68.868 -0.121 0.000 1.013 683 T HN 0.175 nan 8.240 nan 0.000 0.527 684 F N 0.102 120.070 119.950 0.030 0.000 2.594 684 F HA 0.582 5.110 4.527 0.001 0.000 0.335 684 F C 0.444 176.259 175.800 0.025 0.000 1.058 684 F CA -0.992 57.028 58.000 0.033 0.000 0.981 684 F CB 1.028 40.012 39.000 -0.026 0.000 1.289 684 F HN 0.301 nan 8.300 nan 0.000 0.490 685 V N -1.150 118.892 119.914 0.213 0.000 3.336 685 V HA 0.781 4.902 4.120 0.002 0.000 0.304 685 V C -0.056 176.104 176.094 0.109 0.000 1.073 685 V CA -0.401 61.983 62.300 0.140 0.000 1.074 685 V CB 0.892 32.768 31.823 0.088 0.000 1.161 685 V HN 0.895 nan 8.190 nan 0.000 0.460 686 T N -3.062 111.519 114.554 0.045 0.000 2.864 686 T HA 0.420 4.771 4.350 0.002 0.000 0.289 686 T C 1.030 175.671 174.700 -0.098 0.000 1.082 686 T CA 0.101 62.183 62.100 -0.031 0.000 1.009 686 T CB 1.270 70.127 68.868 -0.018 0.000 1.234 686 T HN 1.290 nan 8.240 nan 0.000 0.526 687 S N 0.198 115.852 115.700 -0.076 0.000 2.419 687 S HA 0.010 4.481 4.470 0.002 0.000 0.233 687 S C 1.039 175.524 174.600 -0.193 0.000 1.016 687 S CA 0.383 58.528 58.200 -0.092 0.000 0.974 687 S CB -1.060 62.167 63.200 0.045 0.000 0.786 687 S HN 0.829 nan 8.310 nan 0.000 0.492 688 I N -3.063 117.360 120.570 -0.244 0.000 2.433 688 I HA 0.738 4.909 4.170 0.002 0.000 0.292 688 I C 0.671 176.452 176.117 -0.560 0.000 1.001 688 I CA -0.545 60.548 61.300 -0.344 0.000 1.119 688 I CB 1.203 39.038 38.000 -0.276 0.000 1.289 688 I HN 0.184 nan 8.210 nan 0.000 0.438 689 A N 4.979 127.545 122.820 -0.422 0.000 2.750 689 A HA -0.273 4.048 4.320 0.002 0.000 0.298 689 A C 1.042 178.631 177.584 0.008 0.000 1.500 689 A CA 1.690 53.611 52.037 -0.195 0.000 0.891 689 A CB -2.555 16.378 19.000 -0.112 0.000 0.972 689 A HN 1.169 nan 8.150 nan 0.000 0.531 690 H N -3.050 115.948 119.070 -0.121 0.000 2.932 690 H HA -0.232 4.325 4.556 0.002 0.000 0.290 690 H C 0.195 175.570 175.328 0.078 0.000 1.108 690 H CA 0.911 56.945 56.048 -0.023 0.000 1.172 690 H CB -2.184 27.580 29.762 0.003 0.000 1.325 690 H HN 0.948 nan 8.280 nan 0.000 0.354 691 H N 1.957 121.093 119.070 0.109 0.000 3.223 691 H HA 0.020 4.577 4.556 0.002 0.000 0.287 691 H C 0.935 176.326 175.328 0.106 0.000 0.910 691 H CA 0.710 56.813 56.048 0.092 0.000 1.406 691 H CB 0.188 29.995 29.762 0.075 0.000 1.377 691 H HN 0.533 nan 8.280 nan 0.000 0.556 692 E N 1.462 121.793 120.200 0.220 0.000 2.410 692 E HA 0.177 4.528 4.350 0.002 0.000 0.255 692 E C -0.398 176.344 176.600 0.237 0.000 1.194 692 E CA -0.038 56.471 56.400 0.181 0.000 0.955 692 E CB 0.732 30.491 29.700 0.098 0.000 0.988 692 E HN 0.562 nan 8.360 nan 0.000 0.461 693 Y N -0.468 119.890 120.300 0.096 0.000 2.562 693 Y HA 0.595 5.147 4.550 0.003 0.000 0.343 693 Y C -1.055 174.925 175.900 0.132 0.000 1.025 693 Y CA -0.809 57.336 58.100 0.074 0.000 1.082 693 Y CB 1.481 39.915 38.460 -0.043 0.000 1.264 693 Y HN 0.524 nan 8.280 nan 0.000 0.478 694 A N 2.573 125.309 122.820 -0.140 0.000 2.384 694 A HA 0.967 5.288 4.320 0.002 0.000 0.312 694 A C -1.458 176.251 177.584 0.208 0.000 1.113 694 A CA -0.151 51.936 52.037 0.085 0.000 0.779 694 A CB 1.105 20.019 19.000 -0.144 0.000 1.307 694 A HN 1.131 nan 8.150 nan 0.000 0.436 695 A N 0.391 123.534 122.820 0.538 0.000 2.486 695 A HA 0.821 5.143 4.320 0.002 0.000 0.289 695 A C -0.508 177.399 177.584 0.539 0.000 1.176 695 A CA -0.621 51.798 52.037 0.636 0.000 0.757 695 A CB 0.512 20.155 19.000 1.072 0.000 1.337 695 A HN 0.761 nan 8.150 nan 0.000 0.423 696 I N -0.308 120.570 120.570 0.513 0.000 2.886 696 I HA 0.382 4.553 4.170 0.002 0.000 0.299 696 I C -0.747 175.627 176.117 0.429 0.000 1.044 696 I CA 0.002 61.560 61.300 0.431 0.000 1.310 696 I CB 1.012 39.226 38.000 0.356 0.000 1.441 696 I HN 0.576 nan 8.210 nan 0.000 0.578 697 F N 4.210 124.224 119.950 0.107 0.000 2.579 697 F HA 0.405 4.934 4.527 0.002 0.000 0.325 697 F C -0.569 175.224 175.800 -0.012 0.000 1.162 697 F CA -0.689 57.260 58.000 -0.086 0.000 0.946 697 F CB 0.936 39.852 39.000 -0.140 0.000 1.211 697 F HN 0.213 nan 8.300 nan 0.000 0.447 698 K N 4.348 124.520 120.400 -0.379 0.000 2.265 698 K HA 0.192 4.514 4.320 0.002 0.000 0.267 698 K C -0.065 176.386 176.600 -0.248 0.000 0.994 698 K CA -0.485 55.707 56.287 -0.157 0.000 0.860 698 K CB 0.909 33.354 32.500 -0.091 0.000 1.099 698 K HN 0.904 nan 8.250 nan 0.000 0.448 699 H N 2.800 121.828 119.070 -0.070 0.000 2.525 699 H HA 0.166 4.723 4.556 0.001 0.000 0.275 699 H C 1.447 176.767 175.328 -0.012 0.000 0.984 699 H CA 1.697 57.733 56.048 -0.020 0.000 1.264 699 H CB 0.536 30.361 29.762 0.104 0.000 1.432 699 H HN 0.875 nan 8.280 nan 0.000 0.549 700 G N -0.200 108.577 108.800 -0.038 0.000 2.433 700 G HA2 -0.159 3.802 3.960 0.002 0.000 0.216 700 G HA3 -0.159 3.802 3.960 0.002 0.000 0.216 700 G C 0.290 175.132 174.900 -0.097 0.000 1.186 700 G CA 1.085 46.157 45.100 -0.046 0.000 0.779 700 G HN 0.645 nan 8.290 nan 0.000 0.543 701 D N -1.877 118.473 120.400 -0.083 0.000 2.744 701 D HA 0.322 4.963 4.640 0.002 0.000 0.304 701 D C -1.327 174.944 176.300 -0.049 0.000 1.179 701 D CA -0.807 53.159 54.000 -0.056 0.000 1.024 701 D CB 1.066 41.847 40.800 -0.032 0.000 1.453 701 D HN -0.054 nan 8.370 nan 0.000 0.529 702 D N 0.358 120.742 120.400 -0.026 0.000 2.312 702 D HA 0.100 4.741 4.640 0.002 0.000 0.252 702 D C 0.547 176.844 176.300 -0.005 0.000 1.150 702 D CA -0.377 53.614 54.000 -0.014 0.000 0.870 702 D CB 1.008 41.808 40.800 -0.000 0.000 1.153 702 D HN 0.511 nan 8.370 nan 0.000 0.457 703 L N 3.171 124.394 121.223 -0.001 0.000 2.667 703 L HA 0.234 4.575 4.340 0.002 0.000 0.232 703 L C 2.140 179.035 176.870 0.041 0.000 1.138 703 L CA -0.529 54.328 54.840 0.029 0.000 0.921 703 L CB -0.200 41.882 42.059 0.038 0.000 1.180 703 L HN 0.248 nan 8.230 nan 0.000 0.487 704 R N 1.071 121.590 120.500 0.033 0.000 2.153 704 R HA -0.286 4.055 4.340 0.002 0.000 0.252 704 R C 2.147 178.460 176.300 0.021 0.000 1.158 704 R CA 2.240 58.364 56.100 0.040 0.000 0.975 704 R CB -0.295 30.025 30.300 0.033 0.000 0.871 704 R HN 0.480 nan 8.270 nan 0.000 0.450 705 Q N 0.741 120.552 119.800 0.018 0.000 2.123 705 Q HA -0.147 4.194 4.340 0.002 0.000 0.199 705 Q C 1.037 177.040 176.000 0.006 0.000 0.966 705 Q CA 1.743 57.549 55.803 0.005 0.000 0.845 705 Q CB 0.150 28.899 28.738 0.017 0.000 0.907 705 Q HN 0.255 nan 8.270 nan 0.000 0.439 706 D N 0.182 120.619 120.400 0.062 0.000 2.178 706 D HA -0.196 4.445 4.640 0.002 0.000 0.202 706 D C 1.901 178.217 176.300 0.026 0.000 0.974 706 D CA 1.489 55.562 54.000 0.121 0.000 0.841 706 D CB 0.080 41.013 40.800 0.221 0.000 0.953 706 D HN 0.507 nan 8.370 nan 0.000 0.478 707 Q N 0.247 120.063 119.800 0.027 0.000 2.172 707 Q HA -0.087 4.254 4.340 0.002 0.000 0.200 707 Q C 2.218 178.186 176.000 -0.054 0.000 0.964 707 Q CA 0.691 56.503 55.803 0.016 0.000 0.855 707 Q CB -0.401 28.388 28.738 0.085 0.000 0.918 707 Q HN 0.356 nan 8.270 nan 0.000 0.444 708 L N 0.241 121.416 121.223 -0.080 0.000 2.056 708 L HA -0.122 4.219 4.340 0.002 0.000 0.207 708 L C 2.238 178.997 176.870 -0.185 0.000 1.078 708 L CA 0.853 55.606 54.840 -0.145 0.000 0.749 708 L CB -0.107 41.851 42.059 -0.168 0.000 0.901 708 L HN 0.262 nan 8.230 nan 0.000 0.433 709 I N -0.034 120.402 120.570 -0.222 0.000 2.315 709 I HA -0.254 3.917 4.170 0.002 0.000 0.248 709 I C 2.424 178.335 176.117 -0.343 0.000 1.117 709 I CA 1.374 62.467 61.300 -0.345 0.000 1.404 709 I CB -0.722 36.870 38.000 -0.680 0.000 1.071 709 I HN 0.340 nan 8.210 nan 0.000 0.419 710 L N 0.109 121.155 121.223 -0.295 0.000 2.156 710 L HA -0.175 4.166 4.340 0.002 0.000 0.208 710 L C 2.614 179.372 176.870 -0.186 0.000 1.095 710 L CA 1.036 55.721 54.840 -0.257 0.000 0.770 710 L CB -0.522 41.373 42.059 -0.273 0.000 0.914 710 L HN 0.290 nan 8.230 nan 0.000 0.439 711 Q N -0.729 118.977 119.800 -0.157 0.000 2.124 711 Q HA -0.250 4.091 4.340 0.002 0.000 0.202 711 Q C 2.171 178.093 176.000 -0.131 0.000 0.977 711 Q CA 1.487 57.206 55.803 -0.140 0.000 0.850 711 Q CB 0.007 28.664 28.738 -0.135 0.000 0.901 711 Q HN 0.337 nan 8.270 nan 0.000 0.429 712 M N 0.230 119.754 119.600 -0.126 0.000 2.132 712 M HA -0.085 4.397 4.480 0.002 0.000 0.263 712 M C 2.126 178.375 176.300 -0.086 0.000 1.065 712 M CA 1.281 56.537 55.300 -0.072 0.000 1.122 712 M CB -0.607 31.973 32.600 -0.034 0.000 1.365 712 M HN 0.319 nan 8.290 nan 0.000 0.411 713 I N -0.615 119.883 120.570 -0.120 0.000 2.500 713 I HA -0.203 3.968 4.170 0.002 0.000 0.252 713 I C 2.031 178.077 176.117 -0.118 0.000 1.142 713 I CA 1.034 62.264 61.300 -0.116 0.000 1.451 713 I CB -0.556 37.388 38.000 -0.092 0.000 1.093 713 I HN 0.256 nan 8.210 nan 0.000 0.430 714 T N 1.328 115.807 114.554 -0.124 0.000 2.821 714 T HA -0.160 4.192 4.350 0.002 0.000 0.267 714 T C 1.913 176.538 174.700 -0.124 0.000 1.046 714 T CA 1.228 63.255 62.100 -0.122 0.000 1.139 714 T CB -0.305 68.484 68.868 -0.131 0.000 0.871 714 T HN 0.345 nan 8.240 nan 0.000 0.454 715 L N -0.123 121.026 121.223 -0.124 0.000 2.095 715 L HA 0.114 4.455 4.340 0.002 0.000 0.204 715 L C 2.440 179.245 176.870 -0.109 0.000 1.080 715 L CA 1.200 55.965 54.840 -0.126 0.000 0.759 715 L CB -0.301 41.696 42.059 -0.103 0.000 0.914 715 L HN 0.191 nan 8.230 nan 0.000 0.439 716 M N -0.303 119.241 119.600 -0.093 0.000 2.132 716 M HA -0.208 4.273 4.480 0.002 0.000 0.263 716 M C 1.962 178.200 176.300 -0.103 0.000 1.065 716 M CA 1.884 57.133 55.300 -0.084 0.000 1.122 716 M CB -0.592 31.965 32.600 -0.072 0.000 1.365 716 M HN 0.382 nan 8.290 nan 0.000 0.411 717 D N 0.783 121.115 120.400 -0.114 0.000 2.123 717 D HA -0.185 4.456 4.640 0.002 0.000 0.196 717 D C 1.744 177.981 176.300 -0.106 0.000 0.992 717 D CA 1.428 55.361 54.000 -0.111 0.000 0.833 717 D CB 0.003 40.741 40.800 -0.104 0.000 0.954 717 D HN 0.289 nan 8.370 nan 0.000 0.455 718 K N -0.126 120.207 120.400 -0.111 0.000 2.097 718 K HA -0.072 4.249 4.320 0.002 0.000 0.206 718 K C 2.372 178.895 176.600 -0.128 0.000 1.049 718 K CA 0.638 56.857 56.287 -0.114 0.000 0.933 718 K CB -0.012 32.413 32.500 -0.126 0.000 0.717 718 K HN 0.265 nan 8.250 nan 0.000 0.442 719 L N 0.708 121.838 121.223 -0.154 0.000 2.093 719 L HA -0.148 4.193 4.340 0.002 0.000 0.208 719 L C 2.230 179.008 176.870 -0.152 0.000 1.085 719 L CA 0.952 55.661 54.840 -0.218 0.000 0.755 719 L CB -0.445 41.453 42.059 -0.269 0.000 0.904 719 L HN 0.222 nan 8.230 nan 0.000 0.435 720 L N -0.730 120.418 121.223 -0.125 0.000 2.179 720 L HA -0.077 4.264 4.340 0.002 0.000 0.208 720 L C 2.735 179.528 176.870 -0.128 0.000 1.096 720 L CA 0.883 55.639 54.840 -0.140 0.000 0.779 720 L CB -0.502 41.479 42.059 -0.130 0.000 0.922 720 L HN 0.263 nan 8.230 nan 0.000 0.443 721 R N -0.299 120.140 120.500 -0.101 0.000 2.115 721 R HA -0.040 4.301 4.340 0.002 0.000 0.226 721 R C 2.384 178.644 176.300 -0.066 0.000 1.100 721 R CA 0.490 56.544 56.100 -0.077 0.000 0.980 721 R CB -0.106 30.154 30.300 -0.066 0.000 0.875 721 R HN 0.281 nan 8.270 nan 0.000 0.445 722 R N 0.836 121.292 120.500 -0.073 0.000 2.096 722 R HA -0.103 4.238 4.340 0.002 0.000 0.235 722 R C 1.760 178.042 176.300 -0.029 0.000 1.127 722 R CA 1.096 57.165 56.100 -0.051 0.000 0.968 722 R CB -0.062 30.194 30.300 -0.073 0.000 0.861 722 R HN 0.221 nan 8.270 nan 0.000 0.440 723 E N -0.117 120.053 120.200 -0.051 0.000 2.274 723 E HA -0.113 4.238 4.350 0.002 0.000 0.194 723 E C 0.616 177.177 176.600 -0.065 0.000 0.996 723 E CA 0.327 56.699 56.400 -0.048 0.000 0.840 723 E CB -0.282 29.307 29.700 -0.184 0.000 0.772 723 E HN 0.332 nan 8.360 nan 0.000 0.491 724 N N -1.332 117.324 118.700 -0.073 0.000 3.002 724 N HA -0.142 4.599 4.740 0.002 0.000 0.229 724 N C -0.947 174.517 175.510 -0.078 0.000 0.927 724 N CA 0.102 53.120 53.050 -0.055 0.000 0.980 724 N CB -0.633 37.840 38.487 -0.024 0.000 1.077 724 N HN -0.006 nan 8.380 nan 0.000 0.572 725 L N 1.724 122.863 121.223 -0.141 0.000 2.283 725 L HA 0.338 4.679 4.340 0.002 0.000 0.287 725 L C -0.198 176.607 176.870 -0.108 0.000 1.073 725 L CA 0.363 55.116 54.840 -0.145 0.000 0.822 725 L CB 0.666 42.566 42.059 -0.265 0.000 1.186 725 L HN 0.229 nan 8.230 nan 0.000 0.436 726 D N 5.485 125.844 120.400 -0.068 0.000 2.440 726 D HA 0.360 5.001 4.640 0.002 0.000 0.239 726 D C -0.711 175.566 176.300 -0.038 0.000 1.084 726 D CA -0.328 53.640 54.000 -0.054 0.000 0.843 726 D CB 0.743 41.520 40.800 -0.039 0.000 1.097 726 D HN 0.300 nan 8.370 nan 0.000 0.531 727 L N 2.825 124.023 121.223 -0.042 0.000 2.322 727 L HA 0.457 4.798 4.340 0.002 0.000 0.279 727 L C 0.837 177.710 176.870 0.005 0.000 1.036 727 L CA -1.165 53.665 54.840 -0.016 0.000 0.807 727 L CB 1.269 43.311 42.059 -0.028 0.000 1.226 727 L HN 0.064 nan 8.230 nan 0.000 0.433 728 K N 4.341 124.768 120.400 0.044 0.000 2.686 728 K HA 0.281 4.602 4.320 0.002 0.000 0.244 728 K C -0.163 176.504 176.600 0.111 0.000 1.262 728 K CA 0.128 56.450 56.287 0.058 0.000 1.199 728 K CB -0.774 31.759 32.500 0.054 0.000 1.428 728 K HN 0.515 nan 8.250 nan 0.000 0.247 729 L N 1.344 122.609 121.223 0.069 0.000 2.397 729 L HA 0.134 4.476 4.340 0.002 0.000 0.271 729 L C 0.935 177.881 176.870 0.126 0.000 1.148 729 L CA -0.108 54.799 54.840 0.111 0.000 0.825 729 L CB 0.461 42.468 42.059 -0.087 0.000 1.117 729 L HN 0.294 nan 8.230 nan 0.000 0.456 730 T N -0.111 114.576 114.554 0.222 0.000 2.788 730 T HA 0.542 4.893 4.350 0.002 0.000 0.296 730 T C -2.450 172.278 174.700 0.046 0.000 1.009 730 T CA -1.606 60.505 62.100 0.018 0.000 0.949 730 T CB 1.435 70.112 68.868 -0.319 0.000 0.946 730 T HN 0.389 nan 8.240 nan 0.000 0.453 731 P HA 0.271 nan 4.420 nan 0.000 0.190 731 P C -0.549 176.666 177.300 -0.143 0.000 1.887 731 P CA -0.773 62.267 63.100 -0.100 0.000 1.194 731 P CB -0.686 30.965 31.700 -0.081 0.000 1.732 732 Y N -0.582 119.692 120.300 -0.043 0.000 2.683 732 Y HA 0.195 4.746 4.550 0.001 0.000 0.340 732 Y C 0.480 176.400 175.900 0.033 0.000 1.245 732 Y CA -0.663 57.419 58.100 -0.029 0.000 1.485 732 Y CB 0.281 38.699 38.460 -0.070 0.000 1.328 732 Y HN -0.041 nan 8.280 nan 0.000 0.603 733 K N 3.113 123.644 120.400 0.219 0.000 2.383 733 K HA 0.376 4.697 4.320 0.002 0.000 0.286 733 K C -0.851 175.901 176.600 0.254 0.000 1.051 733 K CA -0.370 56.015 56.287 0.164 0.000 0.974 733 K CB 0.950 33.548 32.500 0.164 0.000 0.968 733 K HN 0.574 nan 8.250 nan 0.000 0.475 734 V N 4.334 124.357 119.914 0.182 0.000 2.713 734 V HA 0.398 4.519 4.120 0.002 0.000 0.307 734 V C -0.586 175.583 176.094 0.125 0.000 1.052 734 V CA -0.879 61.541 62.300 0.199 0.000 0.967 734 V CB 1.662 33.602 31.823 0.194 0.000 1.019 734 V HN 0.526 nan 8.190 nan 0.000 0.459 735 L N 3.425 124.694 121.223 0.077 0.000 2.323 735 L HA 0.932 5.274 4.340 0.002 0.000 0.265 735 L C 0.071 176.936 176.870 -0.009 0.000 1.012 735 L CA -0.332 54.514 54.840 0.010 0.000 0.820 735 L CB 1.758 43.719 42.059 -0.164 0.000 1.334 735 L HN 0.722 nan 8.230 nan 0.000 0.427 736 A N 1.926 124.737 122.820 -0.014 0.000 2.322 736 A HA 0.607 4.928 4.320 0.002 0.000 0.269 736 A C 0.306 177.786 177.584 -0.175 0.000 1.094 736 A CA -0.094 51.907 52.037 -0.060 0.000 0.807 736 A CB 0.069 19.064 19.000 -0.008 0.000 1.047 736 A HN 0.821 nan 8.150 nan 0.000 0.487 737 T N 0.614 115.024 114.554 -0.240 0.000 2.770 737 T HA 0.393 4.744 4.350 0.002 0.000 0.281 737 T C 0.880 175.452 174.700 -0.214 0.000 0.981 737 T CA 0.461 62.347 62.100 -0.357 0.000 0.955 737 T CB 0.199 68.844 68.868 -0.373 0.000 1.060 737 T HN 1.337 nan 8.240 nan 0.000 0.531 738 S N 2.004 117.677 115.700 -0.046 0.000 3.116 738 S HA -0.017 4.455 4.470 0.002 0.000 0.367 738 S C 0.562 174.939 174.600 -0.372 0.000 1.202 738 S CA -0.153 57.990 58.200 -0.095 0.000 1.018 738 S CB -0.579 62.649 63.200 0.047 0.000 0.726 738 S HN 0.938 nan 8.310 nan 0.000 0.506 739 S N 2.884 118.514 115.700 -0.117 0.000 2.550 739 S HA 0.081 4.553 4.470 0.002 0.000 0.285 739 S C 0.908 175.536 174.600 0.046 0.000 1.326 739 S CA 0.308 58.476 58.200 -0.053 0.000 1.037 739 S CB 0.193 63.398 63.200 0.009 0.000 0.838 739 S HN 1.955 nan 8.310 nan 0.000 0.519 740 K N -0.494 119.933 120.400 0.045 0.000 3.583 740 K HA -0.228 4.094 4.320 0.002 0.000 0.287 740 K C -0.879 175.782 176.600 0.101 0.000 1.269 740 K CA 1.721 58.030 56.287 0.037 0.000 0.998 740 K CB -2.650 29.845 32.500 -0.010 0.000 1.284 740 K HN 0.974 nan 8.250 nan 0.000 0.472 741 H N -0.056 118.883 119.070 -0.218 0.000 2.670 741 H HA 0.881 5.437 4.556 0.001 0.000 0.361 741 H C 0.720 175.824 175.328 -0.374 0.000 1.169 741 H CA -0.320 55.504 56.048 -0.373 0.000 1.198 741 H CB 1.829 31.458 29.762 -0.223 0.000 1.700 741 H HN 0.372 nan 8.280 nan 0.000 0.542 742 G N -0.413 108.101 108.800 -0.477 0.000 2.687 742 G HA2 0.515 4.477 3.960 0.002 0.000 0.291 742 G HA3 0.515 4.477 3.960 0.002 0.000 0.291 742 G C -1.744 172.870 174.900 -0.476 0.000 1.420 742 G CA -0.842 44.064 45.100 -0.323 0.000 0.796 742 G HN 0.339 nan 8.290 nan 0.000 0.485 743 F N -0.692 119.156 119.950 -0.170 0.000 2.509 743 F HA 0.775 5.302 4.527 0.000 0.000 0.334 743 F C 0.294 176.128 175.800 0.058 0.000 1.060 743 F CA -0.841 57.159 58.000 -0.000 0.000 0.997 743 F CB 2.054 41.080 39.000 0.044 0.000 1.271 743 F HN 0.068 nan 8.300 nan 0.000 0.488 744 L N 0.873 122.302 121.223 0.344 0.000 2.422 744 L HA 0.421 4.762 4.340 0.002 0.000 0.264 744 L C -0.634 176.437 176.870 0.334 0.000 0.984 744 L CA -0.976 54.041 54.840 0.295 0.000 0.819 744 L CB 1.817 43.976 42.059 0.167 0.000 1.330 744 L HN 0.598 nan 8.230 nan 0.000 0.410 745 Q N 1.550 121.545 119.800 0.324 0.000 2.395 745 Q HA 0.086 4.427 4.340 0.002 0.000 0.271 745 Q C -1.651 174.448 176.000 0.166 0.000 1.026 745 Q CA 0.048 56.028 55.803 0.295 0.000 0.900 745 Q CB 0.913 29.819 28.738 0.280 0.000 1.266 745 Q HN 0.578 nan 8.270 nan 0.000 0.430 746 Y N 4.042 124.347 120.300 0.010 0.000 2.331 746 Y HA 0.442 4.993 4.550 0.002 0.000 0.338 746 Y C -0.910 174.954 175.900 -0.059 0.000 0.976 746 Y CA -1.136 56.948 58.100 -0.026 0.000 1.137 746 Y CB 1.041 39.524 38.460 0.040 0.000 1.172 746 Y HN 0.440 nan 8.280 nan 0.000 0.478 747 V N 3.915 123.750 119.914 -0.132 0.000 2.398 747 V HA 0.319 4.440 4.120 0.002 0.000 0.286 747 V C -0.511 175.547 176.094 -0.060 0.000 1.026 747 V CA -0.888 61.394 62.300 -0.031 0.000 0.868 747 V CB 1.381 33.077 31.823 -0.211 0.000 0.982 747 V HN 0.808 nan 8.190 nan 0.000 0.443 748 D N 4.309 124.884 120.400 0.293 0.000 2.317 748 D HA 0.460 5.101 4.640 0.002 0.000 0.252 748 D C -0.079 176.347 176.300 0.211 0.000 1.174 748 D CA 0.165 54.418 54.000 0.423 0.000 0.866 748 D CB 1.500 42.606 40.800 0.510 0.000 1.127 748 D HN 0.942 nan 8.370 nan 0.000 0.467 749 S N 1.609 117.386 115.700 0.129 0.000 2.570 749 S HA 0.463 4.934 4.470 0.002 0.000 0.270 749 S C -1.015 173.593 174.600 0.014 0.000 1.149 749 S CA -1.033 57.231 58.200 0.105 0.000 0.837 749 S CB 1.319 64.603 63.200 0.139 0.000 1.124 749 S HN 0.653 nan 8.310 nan 0.000 0.465 750 C N 2.292 121.581 119.300 -0.019 0.000 2.355 750 C HA 0.803 5.264 4.460 0.002 0.000 0.332 750 C C 1.031 175.909 174.990 -0.187 0.000 1.255 750 C CA 0.087 59.040 59.018 -0.108 0.000 1.792 750 C CB 0.740 28.368 27.740 -0.187 0.000 2.300 750 C HN 1.058 nan 8.230 nan 0.000 0.515 751 T N 2.930 117.359 114.554 -0.209 0.000 2.940 751 T HA 0.090 4.441 4.350 0.002 0.000 0.309 751 T C 1.258 175.822 174.700 -0.226 0.000 1.056 751 T CA 0.087 62.040 62.100 -0.245 0.000 1.137 751 T CB 0.764 69.504 68.868 -0.213 0.000 0.976 751 T HN 0.574 nan 8.240 nan 0.000 0.547 752 V N 4.676 124.450 119.914 -0.233 0.000 2.324 752 V HA -0.204 3.917 4.120 0.002 0.000 0.250 752 V C 2.899 178.881 176.094 -0.187 0.000 1.060 752 V CA 2.605 64.781 62.300 -0.207 0.000 1.042 752 V CB -1.421 30.279 31.823 -0.204 0.000 0.650 752 V HN 1.071 nan 8.190 nan 0.000 0.450 753 A N -1.096 121.623 122.820 -0.169 0.000 1.940 753 A HA -0.261 4.060 4.320 0.002 0.000 0.219 753 A C 2.178 179.671 177.584 -0.151 0.000 1.176 753 A CA 1.941 53.889 52.037 -0.147 0.000 0.631 753 A CB -0.469 18.447 19.000 -0.140 0.000 0.814 753 A HN 0.640 nan 8.150 nan 0.000 0.446 754 E N -0.518 119.583 120.200 -0.165 0.000 2.106 754 E HA -0.099 4.252 4.350 0.002 0.000 0.192 754 E C 1.969 178.438 176.600 -0.218 0.000 0.984 754 E CA 1.184 57.484 56.400 -0.167 0.000 0.806 754 E CB -0.148 29.454 29.700 -0.163 0.000 0.750 754 E HN 0.431 nan 8.360 nan 0.000 0.458 755 V N 1.461 121.213 119.914 -0.270 0.000 2.453 755 V HA -0.211 3.911 4.120 0.002 0.000 0.247 755 V C 2.267 178.214 176.094 -0.244 0.000 1.048 755 V CA 1.166 63.240 62.300 -0.376 0.000 1.049 755 V CB -0.295 31.301 31.823 -0.378 0.000 0.672 755 V HN 0.295 nan 8.190 nan 0.000 0.457 756 L N -0.080 121.035 121.223 -0.180 0.000 2.141 756 L HA -0.112 4.229 4.340 0.002 0.000 0.209 756 L C 2.598 179.399 176.870 -0.114 0.000 1.094 756 L CA 1.538 56.299 54.840 -0.133 0.000 0.763 756 L CB -0.651 41.336 42.059 -0.119 0.000 0.908 756 L HN 0.395 nan 8.230 nan 0.000 0.437 757 A N -0.253 122.494 122.820 -0.122 0.000 1.975 757 A HA -0.150 4.171 4.320 0.002 0.000 0.215 757 A C 2.341 179.865 177.584 -0.099 0.000 1.170 757 A CA 1.031 53.009 52.037 -0.098 0.000 0.656 757 A CB -0.227 18.716 19.000 -0.094 0.000 0.821 757 A HN 0.247 nan 8.150 nan 0.000 0.449 758 R N -0.411 120.010 120.500 -0.131 0.000 2.090 758 R HA 0.118 4.459 4.340 0.002 0.000 0.219 758 R C -0.021 176.219 176.300 -0.100 0.000 1.100 758 R CA 0.989 57.016 56.100 -0.123 0.000 0.991 758 R CB 0.062 30.267 30.300 -0.159 0.000 0.893 758 R HN 0.441 nan 8.270 nan 0.000 0.443 759 E N -2.508 117.628 120.200 -0.106 0.000 2.281 759 E HA 0.374 4.726 4.350 0.002 0.000 0.257 759 E C 0.602 177.172 176.600 -0.051 0.000 0.971 759 E CA -0.015 56.357 56.400 -0.048 0.000 0.839 759 E CB 1.081 30.785 29.700 0.006 0.000 1.238 759 E HN 0.139 nan 8.360 nan 0.000 0.412 760 G N 0.126 108.911 108.800 -0.026 0.000 2.421 760 G HA2 -0.078 3.883 3.960 0.002 0.000 0.217 760 G HA3 -0.078 3.883 3.960 0.002 0.000 0.217 760 G C -0.018 174.857 174.900 -0.043 0.000 1.143 760 G CA 0.997 46.079 45.100 -0.030 0.000 0.784 760 G HN 0.556 nan 8.290 nan 0.000 0.541 761 N N -2.542 116.135 118.700 -0.038 0.000 2.961 761 N HA 0.256 4.997 4.740 0.002 0.000 0.245 761 N C 0.450 175.908 175.510 -0.088 0.000 1.404 761 N CA -0.826 52.182 53.050 -0.070 0.000 0.880 761 N CB 0.521 38.977 38.487 -0.051 0.000 1.461 761 N HN -0.134 nan 8.380 nan 0.000 0.510 762 I N -0.191 120.259 120.570 -0.201 0.000 2.248 762 I HA -0.314 3.857 4.170 0.002 0.000 0.248 762 I C 1.743 177.630 176.117 -0.384 0.000 1.107 762 I CA 1.623 62.706 61.300 -0.361 0.000 1.373 762 I CB -0.435 37.217 38.000 -0.581 0.000 1.055 762 I HN 0.609 nan 8.210 nan 0.000 0.418 763 H N 0.251 119.209 119.070 -0.187 0.000 2.387 763 H HA -0.119 4.438 4.556 0.002 0.000 0.299 763 H C 2.035 177.365 175.328 0.003 0.000 1.090 763 H CA 1.494 57.501 56.048 -0.070 0.000 1.332 763 H CB -0.076 29.724 29.762 0.063 0.000 1.386 763 H HN 0.434 nan 8.280 nan 0.000 0.516 764 N N -0.023 118.769 118.700 0.154 0.000 2.205 764 N HA -0.170 4.571 4.740 0.002 0.000 0.186 764 N C 1.450 177.060 175.510 0.167 0.000 1.015 764 N CA 0.793 53.924 53.050 0.135 0.000 0.862 764 N CB -0.027 38.513 38.487 0.089 0.000 0.986 764 N HN 0.238 nan 8.380 nan 0.000 0.429 765 F N 1.005 120.931 119.950 -0.041 0.000 2.219 765 F HA 0.117 4.645 4.527 0.002 0.000 0.294 765 F C 1.550 177.450 175.800 0.166 0.000 1.086 765 F CA 0.647 58.635 58.000 -0.020 0.000 1.330 765 F CB -0.568 38.348 39.000 -0.141 0.000 1.047 765 F HN -0.150 nan 8.300 nan 0.000 0.495 766 F N 1.210 121.002 119.950 -0.262 0.000 2.234 766 F HA 0.012 4.540 4.527 0.002 0.000 0.299 766 F C 2.725 178.520 175.800 -0.008 0.000 1.087 766 F CA 1.130 58.956 58.000 -0.290 0.000 1.340 766 F CB -1.215 37.677 39.000 -0.179 0.000 1.031 766 F HN -0.005 nan 8.300 nan 0.000 0.500 767 R N 0.422 121.063 120.500 0.236 0.000 2.120 767 R HA -0.171 4.170 4.340 0.002 0.000 0.234 767 R C 2.288 178.660 176.300 0.120 0.000 1.123 767 R CA 1.334 57.539 56.100 0.175 0.000 0.975 767 R CB -0.167 30.221 30.300 0.146 0.000 0.866 767 R HN 0.197 nan 8.270 nan 0.000 0.446 768 K N -0.749 119.710 120.400 0.098 0.000 2.097 768 K HA -0.146 4.176 4.320 0.002 0.000 0.205 768 K C 1.536 178.066 176.600 -0.115 0.000 1.050 768 K CA 1.282 57.554 56.287 -0.025 0.000 0.938 768 K CB 0.079 32.538 32.500 -0.069 0.000 0.718 768 K HN 0.314 nan 8.250 nan 0.000 0.442 769 H N -1.647 117.480 119.070 0.096 0.000 2.520 769 H HA 0.104 4.662 4.556 0.002 0.000 0.279 769 H C 0.118 175.268 175.328 -0.297 0.000 0.990 769 H CA 0.734 56.759 56.048 -0.039 0.000 1.288 769 H CB 0.589 30.394 29.762 0.072 0.000 1.446 769 H HN 0.180 nan 8.280 nan 0.000 0.538 770 H N -0.083 119.066 119.070 0.132 0.000 2.596 770 H HA 0.222 4.779 4.556 0.002 0.000 0.240 770 H C -2.783 172.581 175.328 0.060 0.000 1.406 770 H CA -1.381 54.710 56.048 0.072 0.000 1.504 770 H CB 2.060 31.836 29.762 0.024 0.000 1.688 770 H HN 0.214 nan 8.280 nan 0.000 0.546 771 P HA 0.266 nan 4.420 nan 0.000 0.307 771 P C -0.502 176.846 177.300 0.080 0.000 1.412 771 P CA -0.548 62.611 63.100 0.098 0.000 0.985 771 P CB 2.045 33.784 31.700 0.065 0.000 1.098 772 C N 3.870 123.217 119.300 0.079 0.000 2.432 772 C HA 0.269 4.730 4.460 0.002 0.000 0.334 772 C C 1.606 176.629 174.990 0.055 0.000 1.155 772 C CA -0.322 58.734 59.018 0.064 0.000 1.335 772 C CB -0.042 27.739 27.740 0.068 0.000 1.964 772 C HN 0.658 nan 8.230 nan 0.000 0.444 773 D N 2.638 123.062 120.400 0.041 0.000 2.116 773 D HA -0.152 4.489 4.640 0.002 0.000 0.193 773 D C 1.099 177.417 176.300 0.029 0.000 0.998 773 D CA 1.858 55.877 54.000 0.031 0.000 0.836 773 D CB 0.192 41.005 40.800 0.022 0.000 0.951 773 D HN 0.698 nan 8.370 nan 0.000 0.449 774 N N 0.465 119.184 118.700 0.032 0.000 2.416 774 N HA 0.010 4.751 4.740 0.002 0.000 0.177 774 N C 1.119 176.657 175.510 0.046 0.000 1.036 774 N CA 0.305 53.373 53.050 0.030 0.000 0.901 774 N CB -0.441 38.062 38.487 0.027 0.000 0.976 774 N HN 0.039 nan 8.380 nan 0.000 0.444 775 G N 1.767 110.605 108.800 0.063 0.000 2.562 775 G HA2 0.060 4.022 3.960 0.002 0.000 0.233 775 G HA3 0.060 4.022 3.960 0.002 0.000 0.233 775 G C -1.338 173.639 174.900 0.128 0.000 1.266 775 G CA -0.741 44.416 45.100 0.095 0.000 0.852 775 G HN 0.029 nan 8.290 nan 0.000 0.581 776 P HA -0.188 nan 4.420 nan 0.000 0.216 776 P C 0.309 177.773 177.300 0.273 0.000 1.167 776 P CA 1.697 65.019 63.100 0.369 0.000 0.933 776 P CB -0.006 32.078 31.700 0.641 0.000 0.793 777 Y N -2.417 117.858 120.300 -0.042 0.000 2.669 777 Y HA 0.513 5.064 4.550 0.002 0.000 0.302 777 Y C 1.533 177.397 175.900 -0.059 0.000 1.000 777 Y CA -0.392 57.631 58.100 -0.129 0.000 1.222 777 Y CB -0.213 37.987 38.460 -0.433 0.000 1.209 777 Y HN 0.118 nan 8.280 nan 0.000 0.571 778 G N 0.631 109.490 108.800 0.098 0.000 2.155 778 G HA2 -0.312 3.649 3.960 0.002 0.000 0.257 778 G HA3 -0.312 3.649 3.960 0.002 0.000 0.257 778 G C 0.032 174.997 174.900 0.108 0.000 0.983 778 G CA 0.261 45.410 45.100 0.080 0.000 0.676 778 G HN 0.399 nan 8.290 nan 0.000 0.528 779 I N 1.041 121.693 120.570 0.137 0.000 2.377 779 I HA 0.424 4.595 4.170 0.002 0.000 0.293 779 I C 1.030 177.207 176.117 0.100 0.000 0.987 779 I CA -0.717 60.663 61.300 0.133 0.000 1.185 779 I CB 1.864 39.953 38.000 0.148 0.000 1.341 779 I HN 0.127 nan 8.210 nan 0.000 0.455 780 S N 4.251 120.001 115.700 0.084 0.000 2.563 780 S HA 0.034 4.505 4.470 0.002 0.000 0.294 780 S C 1.426 176.033 174.600 0.012 0.000 1.279 780 S CA 0.220 58.451 58.200 0.052 0.000 1.069 780 S CB 0.798 64.030 63.200 0.053 0.000 0.828 780 S HN 0.751 nan 8.310 nan 0.000 0.497 781 A N 4.961 127.805 122.820 0.039 0.000 1.997 781 A HA -0.140 4.181 4.320 0.002 0.000 0.221 781 A C 1.944 179.526 177.584 -0.003 0.000 1.172 781 A CA 2.086 54.156 52.037 0.055 0.000 0.645 781 A CB -0.771 18.275 19.000 0.076 0.000 0.813 781 A HN 0.870 nan 8.150 nan 0.000 0.454 782 E N -0.340 119.833 120.200 -0.046 0.000 2.072 782 E HA -0.089 4.262 4.350 0.002 0.000 0.191 782 E C 2.070 178.578 176.600 -0.152 0.000 0.985 782 E CA 1.238 57.590 56.400 -0.080 0.000 0.801 782 E CB -0.751 28.893 29.700 -0.095 0.000 0.750 782 E HN 0.370 nan 8.360 nan 0.000 0.452 783 V N 0.734 120.500 119.914 -0.247 0.000 2.427 783 V HA -0.231 3.890 4.120 0.002 0.000 0.248 783 V C 2.200 178.078 176.094 -0.360 0.000 1.051 783 V CA 1.384 63.434 62.300 -0.417 0.000 1.048 783 V CB -0.407 31.051 31.823 -0.608 0.000 0.666 783 V HN 0.273 nan 8.190 nan 0.000 0.456 784 M N -0.035 119.422 119.600 -0.239 0.000 2.117 784 M HA -0.149 4.333 4.480 0.002 0.000 0.262 784 M C 2.110 178.298 176.300 -0.187 0.000 1.065 784 M CA 1.755 56.922 55.300 -0.222 0.000 1.114 784 M CB -1.259 31.135 32.600 -0.343 0.000 1.361 784 M HN 0.450 nan 8.290 nan 0.000 0.408 785 D N -0.340 119.993 120.400 -0.112 0.000 2.123 785 D HA -0.127 4.514 4.640 0.002 0.000 0.200 785 D C 1.877 178.153 176.300 -0.040 0.000 0.976 785 D CA 2.062 56.039 54.000 -0.038 0.000 0.831 785 D CB -0.004 40.805 40.800 0.015 0.000 0.974 785 D HN 0.416 nan 8.370 nan 0.000 0.469 786 T N -1.567 112.949 114.554 -0.064 0.000 2.867 786 T HA -0.219 4.132 4.350 0.002 0.000 0.268 786 T C 2.067 176.797 174.700 0.051 0.000 1.057 786 T CA 1.153 63.237 62.100 -0.026 0.000 1.136 786 T CB -0.734 68.096 68.868 -0.063 0.000 0.874 786 T HN 0.198 nan 8.240 nan 0.000 0.466 787 Y N 2.152 122.376 120.300 -0.128 0.000 2.243 787 Y HA 0.177 4.728 4.550 0.002 0.000 0.293 787 Y C 1.992 177.895 175.900 0.005 0.000 1.124 787 Y CA -0.037 58.031 58.100 -0.055 0.000 1.159 787 Y CB -0.545 37.874 38.460 -0.070 0.000 1.008 787 Y HN 0.167 nan 8.280 nan 0.000 0.527 788 I N 0.860 121.259 120.570 -0.285 0.000 2.208 788 I HA -0.295 3.877 4.170 0.002 0.000 0.245 788 I C 2.172 178.271 176.117 -0.030 0.000 1.097 788 I CA 1.567 62.687 61.300 -0.301 0.000 1.363 788 I CB -1.162 36.777 38.000 -0.102 0.000 1.051 788 I HN 0.247 nan 8.210 nan 0.000 0.413 789 K N 0.893 121.308 120.400 0.024 0.000 2.062 789 K HA -0.057 4.264 4.320 0.002 0.000 0.205 789 K C 2.257 178.924 176.600 0.112 0.000 1.051 789 K CA 1.571 57.894 56.287 0.060 0.000 0.941 789 K CB -0.138 32.383 32.500 0.035 0.000 0.719 789 K HN 0.267 nan 8.250 nan 0.000 0.440 790 S N 1.224 117.027 115.700 0.172 0.000 2.383 790 S HA -0.191 4.280 4.470 0.002 0.000 0.229 790 S C 2.291 177.112 174.600 0.368 0.000 1.030 790 S CA 1.085 59.460 58.200 0.293 0.000 1.002 790 S CB -0.651 62.776 63.200 0.378 0.000 0.829 790 S HN 0.335 nan 8.310 nan 0.000 0.467 791 C N 1.662 121.140 119.300 0.296 0.000 2.446 791 C HA 0.114 4.575 4.460 0.002 0.000 0.277 791 C C 3.158 178.364 174.990 0.359 0.000 1.275 791 C CA 0.631 59.818 59.018 0.281 0.000 1.727 791 C CB -1.471 26.250 27.740 -0.032 0.000 2.010 791 C HN 0.681 nan 8.230 nan 0.000 0.486 792 A N 0.263 123.294 122.820 0.353 0.000 1.877 792 A HA 0.053 4.374 4.320 0.002 0.000 0.216 792 A C 2.406 180.048 177.584 0.096 0.000 1.186 792 A CA 2.103 54.285 52.037 0.242 0.000 0.620 792 A CB -1.376 17.638 19.000 0.023 0.000 0.822 792 A HN 0.570 nan 8.150 nan 0.000 0.443 793 G N -1.900 106.931 108.800 0.052 0.000 2.440 793 G HA2 -0.230 3.731 3.960 0.002 0.000 0.218 793 G HA3 -0.230 3.731 3.960 0.002 0.000 0.218 793 G C 1.482 176.301 174.900 -0.135 0.000 1.154 793 G CA 1.283 46.332 45.100 -0.084 0.000 0.767 793 G HN 0.517 nan 8.290 nan 0.000 0.552 794 Y N 0.457 120.806 120.300 0.082 0.000 2.286 794 Y HA -0.036 4.515 4.550 0.002 0.000 0.293 794 Y C 3.090 178.980 175.900 -0.016 0.000 1.124 794 Y CA 0.659 58.767 58.100 0.013 0.000 1.178 794 Y CB -0.386 38.105 38.460 0.052 0.000 1.010 794 Y HN 0.263 nan 8.280 nan 0.000 0.536 795 C N -1.837 117.589 119.300 0.211 0.000 2.457 795 C HA -0.070 4.391 4.460 0.002 0.000 0.278 795 C C 2.711 177.770 174.990 0.115 0.000 1.309 795 C CA 0.397 59.514 59.018 0.165 0.000 1.735 795 C CB -1.238 26.607 27.740 0.175 0.000 1.992 795 C HN 0.288 nan 8.230 nan 0.000 0.493 796 V N 1.157 121.110 119.914 0.065 0.000 2.358 796 V HA -0.172 3.950 4.120 0.002 0.000 0.246 796 V C 2.311 178.475 176.094 0.117 0.000 1.047 796 V CA 1.934 64.272 62.300 0.064 0.000 1.035 796 V CB -0.435 31.398 31.823 0.017 0.000 0.658 796 V HN 0.533 nan 8.190 nan 0.000 0.452 797 I N -0.067 120.531 120.570 0.046 0.000 2.286 797 I HA -0.189 3.982 4.170 0.002 0.000 0.245 797 I C 2.481 178.626 176.117 0.048 0.000 1.104 797 I CA 1.680 62.989 61.300 0.015 0.000 1.397 797 I CB -0.549 37.406 38.000 -0.077 0.000 1.072 797 I HN 0.351 nan 8.210 nan 0.000 0.417 798 T N 0.135 114.738 114.554 0.082 0.000 2.788 798 T HA -0.260 4.091 4.350 0.002 0.000 0.268 798 T C 1.746 176.520 174.700 0.123 0.000 1.044 798 T CA 1.506 63.666 62.100 0.099 0.000 1.139 798 T CB -0.490 68.426 68.868 0.080 0.000 0.867 798 T HN 0.387 nan 8.240 nan 0.000 0.454 799 Y N 1.862 122.173 120.300 0.018 0.000 2.263 799 Y HA 0.135 4.686 4.550 0.002 0.000 0.292 799 Y C 1.840 177.750 175.900 0.018 0.000 1.130 799 Y CA 0.593 58.696 58.100 0.005 0.000 1.179 799 Y CB -0.572 37.856 38.460 -0.053 0.000 0.998 799 Y HN 0.126 nan 8.280 nan 0.000 0.532 800 L N -0.282 120.787 121.223 -0.257 0.000 2.156 800 L HA -0.135 4.206 4.340 0.002 0.000 0.208 800 L C 1.872 178.594 176.870 -0.248 0.000 1.095 800 L CA 0.915 55.553 54.840 -0.338 0.000 0.770 800 L CB -0.362 41.633 42.059 -0.105 0.000 0.914 800 L HN 0.251 nan 8.230 nan 0.000 0.439 801 L N -0.440 120.711 121.223 -0.119 0.000 2.607 801 L HA 0.225 4.566 4.340 0.002 0.000 0.228 801 L C 1.274 178.135 176.870 -0.015 0.000 1.123 801 L CA 0.176 54.984 54.840 -0.053 0.000 0.890 801 L CB -0.382 41.680 42.059 0.005 0.000 1.103 801 L HN 0.395 nan 8.230 nan 0.000 0.468 802 G N 1.781 110.563 108.800 -0.031 0.000 2.356 802 G HA2 -0.259 3.702 3.960 0.002 0.000 0.296 802 G HA3 -0.259 3.702 3.960 0.002 0.000 0.296 802 G C 0.343 175.308 174.900 0.109 0.000 1.022 802 G CA 0.390 45.511 45.100 0.035 0.000 0.961 802 G HN 0.211 nan 8.290 nan 0.000 0.510 803 V N -1.108 118.894 119.914 0.146 0.000 2.740 803 V HA 0.700 4.821 4.120 0.002 0.000 0.303 803 V C 1.131 177.350 176.094 0.208 0.000 1.054 803 V CA 0.115 62.552 62.300 0.228 0.000 1.106 803 V CB 1.248 33.272 31.823 0.335 0.000 0.957 803 V HN 1.142 nan 8.190 nan 0.000 0.486 804 G N 1.356 110.288 108.800 0.220 0.000 2.725 804 G HA2 0.577 4.538 3.960 0.002 0.000 0.288 804 G HA3 0.577 4.538 3.960 0.002 0.000 0.288 804 G C -0.357 174.623 174.900 0.134 0.000 1.399 804 G CA 0.128 45.313 45.100 0.141 0.000 0.859 804 G HN 1.228 nan 8.290 nan 0.000 0.479 805 D N -1.567 118.844 120.400 0.019 0.000 3.017 805 D HA -0.146 4.495 4.640 0.002 0.000 0.220 805 D C 0.243 176.463 176.300 -0.132 0.000 1.141 805 D CA 0.515 54.500 54.000 -0.027 0.000 0.848 805 D CB -0.541 40.348 40.800 0.149 0.000 1.102 805 D HN 0.371 nan 8.370 nan 0.000 0.427 806 R N 1.393 121.845 120.500 -0.079 0.000 2.438 806 R HA 0.516 4.857 4.340 0.002 0.000 0.287 806 R C 0.760 176.976 176.300 -0.141 0.000 1.077 806 R CA 0.133 56.139 56.100 -0.156 0.000 1.034 806 R CB 0.355 30.640 30.300 -0.026 0.000 0.993 806 R HN 0.676 nan 8.270 nan 0.000 0.459 807 H N -0.700 118.317 119.070 -0.089 0.000 2.942 807 H HA 0.259 4.816 4.556 0.002 0.000 0.316 807 H C 0.196 175.435 175.328 -0.149 0.000 1.323 807 H CA -1.037 54.953 56.048 -0.097 0.000 1.144 807 H CB 0.717 30.437 29.762 -0.070 0.000 1.866 807 H HN 0.090 nan 8.280 nan 0.000 0.545 808 L N 0.593 121.861 121.223 0.075 0.000 2.189 808 L HA -0.156 4.185 4.340 0.002 0.000 0.214 808 L C 1.215 178.048 176.870 -0.062 0.000 1.097 808 L CA 1.457 56.264 54.840 -0.055 0.000 0.764 808 L CB -1.317 40.684 42.059 -0.098 0.000 0.900 808 L HN 0.663 nan 8.230 nan 0.000 0.436 809 D N -0.674 119.754 120.400 0.047 0.000 2.269 809 D HA -0.115 4.526 4.640 0.002 0.000 0.208 809 D C 1.846 178.133 176.300 -0.022 0.000 0.963 809 D CA 0.626 54.625 54.000 -0.002 0.000 0.864 809 D CB -0.087 40.700 40.800 -0.022 0.000 0.936 809 D HN 0.300 nan 8.370 nan 0.000 0.505 810 N N -0.283 118.421 118.700 0.007 0.000 2.409 810 N HA 0.081 4.822 4.740 0.002 0.000 0.174 810 N C 0.500 175.786 175.510 -0.374 0.000 1.037 810 N CA 0.181 53.091 53.050 -0.233 0.000 0.898 810 N CB 0.501 38.773 38.487 -0.358 0.000 1.010 810 N HN 0.166 nan 8.380 nan 0.000 0.445 811 L N 1.371 122.358 121.223 -0.394 0.000 2.399 811 L HA 0.421 4.762 4.340 0.002 0.000 0.266 811 L C 0.075 176.643 176.870 -0.504 0.000 1.114 811 L CA -0.330 54.194 54.840 -0.527 0.000 0.804 811 L CB 0.945 42.723 42.059 -0.468 0.000 1.146 811 L HN -0.084 nan 8.230 nan 0.000 0.451 812 L N 1.715 122.512 121.223 -0.709 0.000 2.277 812 L HA 0.596 4.937 4.340 0.002 0.000 0.254 812 L C -0.819 175.690 176.870 -0.601 0.000 1.044 812 L CA -0.981 53.437 54.840 -0.703 0.000 0.842 812 L CB 2.192 43.686 42.059 -0.942 0.000 1.422 812 L HN 0.306 nan 8.230 nan 0.000 0.422 813 L N -0.084 120.945 121.223 -0.323 0.000 2.303 813 L HA 0.609 4.950 4.340 0.002 0.000 0.266 813 L C 0.038 176.954 176.870 0.076 0.000 1.011 813 L CA -0.147 54.645 54.840 -0.080 0.000 0.818 813 L CB 2.102 44.266 42.059 0.175 0.000 1.326 813 L HN 0.633 nan 8.230 nan 0.000 0.435 814 T N -0.663 114.003 114.554 0.186 0.000 2.952 814 T HA 0.295 4.646 4.350 0.002 0.000 0.286 814 T C 1.196 175.991 174.700 0.157 0.000 1.024 814 T CA 0.005 62.229 62.100 0.206 0.000 1.029 814 T CB 1.433 70.427 68.868 0.210 0.000 1.094 814 T HN 0.824 nan 8.240 nan 0.000 0.515 815 T N 0.467 115.073 114.554 0.086 0.000 2.867 815 T HA -0.093 4.259 4.350 0.002 0.000 0.268 815 T C 1.464 176.137 174.700 -0.045 0.000 1.057 815 T CA 0.923 62.998 62.100 -0.042 0.000 1.136 815 T CB -0.248 68.493 68.868 -0.213 0.000 0.874 815 T HN 0.443 nan 8.240 nan 0.000 0.466 816 N N 1.757 120.420 118.700 -0.063 0.000 2.585 816 N HA 0.131 4.872 4.740 0.002 0.000 0.188 816 N C 1.649 176.938 175.510 -0.367 0.000 1.102 816 N CA 1.056 53.976 53.050 -0.217 0.000 0.920 816 N CB -0.447 37.981 38.487 -0.099 0.000 0.963 816 N HN 0.781 nan 8.380 nan 0.000 0.447 817 G N -0.517 108.058 108.800 -0.376 0.000 2.195 817 G HA2 -0.255 3.707 3.960 0.002 0.000 0.224 817 G HA3 -0.255 3.707 3.960 0.002 0.000 0.224 817 G C 0.116 174.956 174.900 -0.100 0.000 0.990 817 G CA -0.214 44.551 45.100 -0.558 0.000 0.639 817 G HN 0.325 nan 8.290 nan 0.000 0.514 818 K N 0.278 120.709 120.400 0.053 0.000 2.126 818 K HA 0.681 5.002 4.320 0.002 0.000 0.257 818 K C 0.290 177.025 176.600 0.225 0.000 1.007 818 K CA -0.387 56.008 56.287 0.181 0.000 0.928 818 K CB 1.644 34.293 32.500 0.248 0.000 1.013 818 K HN 0.354 nan 8.250 nan 0.000 0.473 819 L N 1.802 123.198 121.223 0.288 0.000 2.332 819 L HA 0.661 5.002 4.340 0.002 0.000 0.269 819 L C -1.169 175.876 176.870 0.292 0.000 1.016 819 L CA -0.666 54.265 54.840 0.153 0.000 0.809 819 L CB 0.837 42.965 42.059 0.113 0.000 1.280 819 L HN 0.683 nan 8.230 nan 0.000 0.447 820 F N -1.555 118.354 119.950 -0.067 0.000 2.726 820 F HA 0.586 5.114 4.527 0.002 0.000 0.324 820 F C -0.351 175.249 175.800 -0.334 0.000 1.140 820 F CA -1.119 56.672 58.000 -0.348 0.000 0.964 820 F CB 0.942 39.890 39.000 -0.087 0.000 1.399 820 F HN 0.427 nan 8.300 nan 0.000 0.491 821 H N -0.040 118.725 119.070 -0.507 0.000 2.580 821 H HA 0.791 5.348 4.556 0.002 0.000 0.324 821 H C -0.865 174.418 175.328 -0.075 0.000 1.436 821 H CA -0.788 55.112 56.048 -0.247 0.000 1.464 821 H CB 2.386 32.061 29.762 -0.145 0.000 1.752 821 H HN 0.433 nan 8.280 nan 0.000 0.726 822 I N -0.387 119.967 120.570 -0.360 0.000 3.099 822 I HA -0.022 4.149 4.170 0.002 0.000 0.308 822 I C -1.157 174.422 176.117 -0.898 0.000 1.405 822 I CA -0.590 60.433 61.300 -0.462 0.000 0.953 822 I CB 2.251 40.132 38.000 -0.197 0.000 1.324 822 I HN 0.789 nan 8.210 nan 0.000 0.495 823 D N 2.970 123.048 120.400 -0.537 0.000 3.038 823 D HA -0.253 4.388 4.640 0.002 0.000 0.229 823 D C -1.356 174.756 176.300 -0.314 0.000 1.182 823 D CA 0.923 54.749 54.000 -0.289 0.000 0.852 823 D CB -1.045 39.631 40.800 -0.206 0.000 0.932 823 D HN 0.323 nan 8.370 nan 0.000 0.406 824 F N 0.216 120.196 119.950 0.050 0.000 2.309 824 F HA 0.519 5.046 4.527 0.001 0.000 0.366 824 F C 1.804 177.591 175.800 -0.022 0.000 1.104 824 F CA -0.555 57.471 58.000 0.044 0.000 1.179 824 F CB 1.056 40.103 39.000 0.079 0.000 1.437 824 F HN 0.172 nan 8.300 nan 0.000 0.528 825 G N 1.311 110.122 108.800 0.019 0.000 2.603 825 G HA2 -0.035 3.926 3.960 0.002 0.000 0.214 825 G HA3 -0.035 3.926 3.960 0.002 0.000 0.214 825 G C -0.204 174.473 174.900 -0.372 0.000 1.140 825 G CA 0.347 45.303 45.100 -0.240 0.000 0.800 825 G HN 0.402 nan 8.290 nan 0.000 0.533 826 Y N -0.204 120.168 120.300 0.120 0.000 2.341 826 Y HA 0.694 5.245 4.550 0.002 0.000 0.338 826 Y C -0.011 175.966 175.900 0.129 0.000 0.965 826 Y CA -1.119 57.043 58.100 0.103 0.000 1.108 826 Y CB 1.674 40.177 38.460 0.072 0.000 1.180 826 Y HN -0.162 nan 8.280 nan 0.000 0.458 827 I N 3.658 124.382 120.570 0.257 0.000 2.802 827 I HA 0.270 4.441 4.170 0.002 0.000 0.298 827 I C -0.657 175.548 176.117 0.146 0.000 1.176 827 I CA -1.121 60.287 61.300 0.179 0.000 1.025 827 I CB 2.408 40.492 38.000 0.140 0.000 1.243 827 I HN 0.575 nan 8.210 nan 0.000 0.424 828 L N 5.301 126.585 121.223 0.102 0.000 3.634 828 L HA -0.243 4.098 4.340 0.002 0.000 0.423 828 L C 0.993 177.906 176.870 0.072 0.000 1.253 828 L CA 0.634 55.510 54.840 0.061 0.000 0.885 828 L CB -2.348 39.749 42.059 0.064 0.000 1.789 828 L HN 1.165 nan 8.230 nan 0.000 0.904 829 G N -1.328 107.524 108.800 0.087 0.000 2.155 829 G HA2 -0.315 3.646 3.960 0.002 0.000 0.257 829 G HA3 -0.315 3.646 3.960 0.002 0.000 0.257 829 G C 0.496 175.436 174.900 0.067 0.000 0.983 829 G CA 0.360 45.505 45.100 0.075 0.000 0.676 829 G HN 0.325 nan 8.290 nan 0.000 0.528 830 R N 0.758 121.329 120.500 0.118 0.000 2.538 830 R HA 0.426 4.767 4.340 0.002 0.000 0.282 830 R C -0.232 176.024 176.300 -0.073 0.000 1.009 830 R CA 0.233 56.400 56.100 0.111 0.000 1.063 830 R CB 0.481 30.997 30.300 0.360 0.000 0.945 830 R HN 0.447 nan 8.270 nan 0.000 0.414 831 D N 1.775 122.023 120.400 -0.252 0.000 2.756 831 D HA 0.366 5.007 4.640 0.002 0.000 0.226 831 D C -1.752 174.251 176.300 -0.495 0.000 1.186 831 D CA -1.483 52.251 54.000 -0.443 0.000 0.845 831 D CB 1.986 42.675 40.800 -0.186 0.000 1.610 831 D HN 0.119 nan 8.370 nan 0.000 0.465 832 P HA 0.026 nan 4.420 nan 0.000 0.218 832 P C -0.408 176.808 177.300 -0.141 0.000 1.152 832 P CA 0.735 63.659 63.100 -0.293 0.000 0.826 832 P CB 0.295 31.878 31.700 -0.196 0.000 0.790 833 K N 0.688 121.016 120.400 -0.121 0.000 2.237 833 K HA 0.115 4.436 4.320 0.002 0.000 0.270 833 K C -1.444 175.121 176.600 -0.058 0.000 1.015 833 K CA -1.442 54.807 56.287 -0.063 0.000 0.949 833 K CB 0.128 32.603 32.500 -0.041 0.000 0.976 833 K HN 0.022 nan 8.250 nan 0.000 0.472 834 P HA -0.128 nan 4.420 nan 0.000 0.231 834 P C -0.215 177.077 177.300 -0.014 0.000 1.158 834 P CA 1.068 64.156 63.100 -0.020 0.000 0.763 834 P CB 0.335 32.029 31.700 -0.009 0.000 0.805 835 M N 0.115 119.706 119.600 -0.015 0.000 2.537 835 M HA 0.467 4.948 4.480 0.002 0.000 0.324 835 M C -2.146 174.155 176.300 0.002 0.000 1.187 835 M CA -3.163 52.135 55.300 -0.003 0.000 0.993 835 M CB 0.643 33.244 32.600 0.001 0.000 1.666 835 M HN -0.302 nan 8.290 nan 0.000 0.461 836 P HA 0.323 nan 4.420 nan 0.000 0.296 836 P C -2.587 174.725 177.300 0.021 0.000 1.295 836 P CA -0.785 62.331 63.100 0.027 0.000 0.754 836 P CB -0.970 30.750 31.700 0.034 0.000 1.311 837 P HA 0.039 nan 4.420 nan 0.000 0.266 837 P C -1.699 175.621 177.300 0.033 0.000 1.195 837 P CA -0.721 62.393 63.100 0.023 0.000 0.768 837 P CB -0.620 31.093 31.700 0.022 0.000 0.838 838 P HA -0.073 nan 4.420 nan 0.000 0.218 838 P C 0.255 177.559 177.300 0.007 0.000 1.149 838 P CA 1.611 64.725 63.100 0.025 0.000 0.817 838 P CB 0.267 31.942 31.700 -0.042 0.000 0.785 839 M N -0.092 119.491 119.600 -0.027 0.000 2.321 839 M HA 0.282 4.763 4.480 0.002 0.000 0.315 839 M C -0.472 175.855 176.300 0.044 0.000 1.052 839 M CA -0.444 54.847 55.300 -0.015 0.000 0.936 839 M CB 2.272 34.822 32.600 -0.084 0.000 1.639 839 M HN -0.378 nan 8.290 nan 0.000 0.433 840 K N 5.648 126.103 120.400 0.092 0.000 2.231 840 K HA 0.441 4.763 4.320 0.002 0.000 0.255 840 K C -1.243 175.416 176.600 0.099 0.000 1.108 840 K CA -0.095 56.253 56.287 0.102 0.000 0.997 840 K CB -0.010 32.579 32.500 0.148 0.000 1.549 840 K HN 0.645 nan 8.250 nan 0.000 0.419 841 L N 0.501 121.760 121.223 0.060 0.000 2.333 841 L HA 0.359 4.700 4.340 0.002 0.000 0.269 841 L C 0.095 176.970 176.870 0.009 0.000 1.010 841 L CA -0.630 54.231 54.840 0.035 0.000 0.818 841 L CB 2.075 44.152 42.059 0.030 0.000 1.306 841 L HN 0.345 nan 8.230 nan 0.000 0.430 842 S N 0.769 116.461 115.700 -0.013 0.000 2.501 842 S HA 0.238 4.709 4.470 0.002 0.000 0.301 842 S C 0.767 175.348 174.600 -0.032 0.000 1.096 842 S CA -0.679 57.505 58.200 -0.027 0.000 1.063 842 S CB 1.483 64.655 63.200 -0.047 0.000 1.042 842 S HN 0.692 nan 8.310 nan 0.000 0.494 843 K N 2.612 122.995 120.400 -0.029 0.000 2.127 843 K HA -0.216 4.105 4.320 0.002 0.000 0.208 843 K C 1.101 177.675 176.600 -0.044 0.000 1.047 843 K CA 2.300 58.569 56.287 -0.029 0.000 0.927 843 K CB -0.159 32.323 32.500 -0.029 0.000 0.716 843 K HN 0.679 nan 8.250 nan 0.000 0.450 844 E N 0.211 120.374 120.200 -0.060 0.000 2.106 844 E HA -0.138 4.213 4.350 0.002 0.000 0.192 844 E C 1.928 178.466 176.600 -0.103 0.000 0.984 844 E CA 1.690 58.038 56.400 -0.087 0.000 0.806 844 E CB -0.061 29.578 29.700 -0.101 0.000 0.750 844 E HN 0.407 nan 8.360 nan 0.000 0.458 845 M N -0.587 118.970 119.600 -0.071 0.000 2.288 845 M HA -0.058 4.423 4.480 0.002 0.000 0.266 845 M C 2.003 178.291 176.300 -0.019 0.000 1.072 845 M CA 0.635 55.924 55.300 -0.017 0.000 1.132 845 M CB 0.161 32.766 32.600 0.009 0.000 1.386 845 M HN -0.034 nan 8.290 nan 0.000 0.432 846 V N 0.499 120.388 119.914 -0.042 0.000 2.453 846 V HA -0.200 3.921 4.120 0.002 0.000 0.247 846 V C 2.090 178.185 176.094 0.001 0.000 1.048 846 V CA 1.731 64.022 62.300 -0.015 0.000 1.049 846 V CB -0.577 31.253 31.823 0.012 0.000 0.672 846 V HN 0.458 nan 8.190 nan 0.000 0.457 847 E N 0.252 120.434 120.200 -0.030 0.000 2.150 847 E HA -0.155 4.196 4.350 0.002 0.000 0.193 847 E C 2.283 178.817 176.600 -0.109 0.000 0.985 847 E CA 1.154 57.539 56.400 -0.025 0.000 0.814 847 E CB -0.254 29.419 29.700 -0.044 0.000 0.752 847 E HN 0.591 nan 8.360 nan 0.000 0.466 848 A N 0.829 123.512 122.820 -0.228 0.000 2.070 848 A HA -0.119 4.202 4.320 0.002 0.000 0.220 848 A C 1.954 179.433 177.584 -0.175 0.000 1.159 848 A CA 1.061 52.813 52.037 -0.475 0.000 0.656 848 A CB -0.275 18.639 19.000 -0.144 0.000 0.800 848 A HN 0.158 nan 8.150 nan 0.000 0.453 849 M N -1.119 118.463 119.600 -0.028 0.000 2.428 849 M HA 0.223 4.704 4.480 0.002 0.000 0.239 849 M C 1.026 177.425 176.300 0.166 0.000 1.121 849 M CA 0.574 55.876 55.300 0.003 0.000 1.019 849 M CB 0.160 32.749 32.600 -0.017 0.000 1.485 849 M HN 0.537 nan 8.290 nan 0.000 0.484 850 G N 2.068 111.019 108.800 0.252 0.000 2.324 850 G HA2 -0.003 3.958 3.960 0.002 0.000 0.292 850 G HA3 -0.003 3.958 3.960 0.002 0.000 0.292 850 G C 0.443 175.501 174.900 0.264 0.000 1.079 850 G CA 0.139 45.499 45.100 0.432 0.000 1.026 850 G HN 0.908 nan 8.290 nan 0.000 0.506 851 G N -1.072 107.821 108.800 0.155 0.000 2.888 851 G HA2 0.023 3.984 3.960 0.002 0.000 0.441 851 G HA3 0.023 3.984 3.960 0.002 0.000 0.441 851 G C 0.884 175.767 174.900 -0.028 0.000 1.461 851 G CA -0.001 45.136 45.100 0.062 0.000 0.897 851 G HN 1.161 nan 8.290 nan 0.000 0.547 852 I N 1.358 121.840 120.570 -0.147 0.000 2.208 852 I HA -0.015 4.156 4.170 0.002 0.000 0.245 852 I C 2.259 178.193 176.117 -0.303 0.000 1.097 852 I CA 2.448 63.505 61.300 -0.405 0.000 1.363 852 I CB -0.456 37.408 38.000 -0.225 0.000 1.051 852 I HN 0.882 nan 8.210 nan 0.000 0.413 853 S N 0.367 116.029 115.700 -0.064 0.000 2.410 853 S HA 0.666 5.137 4.470 0.002 0.000 0.304 853 S C -0.053 174.611 174.600 0.106 0.000 1.095 853 S CA -0.340 57.883 58.200 0.039 0.000 1.089 853 S CB 0.906 64.126 63.200 0.033 0.000 0.968 853 S HN 0.298 nan 8.310 nan 0.000 0.480 854 S N 1.856 117.671 115.700 0.191 0.000 2.547 854 S HA 0.420 4.891 4.470 0.002 0.000 0.270 854 S C 0.351 175.081 174.600 0.217 0.000 1.150 854 S CA -0.868 57.465 58.200 0.221 0.000 0.850 854 S CB 1.027 64.426 63.200 0.332 0.000 1.118 854 S HN 0.476 nan 8.310 nan 0.000 0.461 855 E N 1.409 121.672 120.200 0.106 0.000 2.147 855 E HA -0.200 4.151 4.350 0.002 0.000 0.199 855 E C 1.325 178.010 176.600 0.142 0.000 1.005 855 E CA 2.151 58.577 56.400 0.043 0.000 0.810 855 E CB -0.703 28.930 29.700 -0.113 0.000 0.736 855 E HN 0.755 nan 8.360 nan 0.000 0.460 856 H N -1.075 118.127 119.070 0.220 0.000 2.403 856 H HA 0.019 4.576 4.556 0.002 0.000 0.298 856 H C 2.064 177.508 175.328 0.193 0.000 1.059 856 H CA 1.629 57.781 56.048 0.172 0.000 1.363 856 H CB -0.200 29.637 29.762 0.126 0.000 1.410 856 H HN 0.513 nan 8.280 nan 0.000 0.528 857 H N -0.411 118.837 119.070 0.297 0.000 2.415 857 H HA -0.076 4.482 4.556 0.002 0.000 0.297 857 H C 2.449 177.961 175.328 0.307 0.000 1.048 857 H CA 1.360 57.567 56.048 0.266 0.000 1.365 857 H CB -0.081 29.808 29.762 0.212 0.000 1.421 857 H HN 0.290 nan 8.280 nan 0.000 0.533 858 H N 0.351 119.621 119.070 0.333 0.000 2.387 858 H HA -0.098 4.460 4.556 0.002 0.000 0.299 858 H C 1.715 177.107 175.328 0.107 0.000 1.090 858 H CA 1.533 57.728 56.048 0.245 0.000 1.332 858 H CB 0.166 30.053 29.762 0.208 0.000 1.386 858 H HN 0.404 nan 8.280 nan 0.000 0.516 859 E N 0.575 120.869 120.200 0.158 0.000 2.150 859 E HA -0.132 4.220 4.350 0.002 0.000 0.193 859 E C 2.154 178.746 176.600 -0.013 0.000 0.985 859 E CA 0.591 57.046 56.400 0.092 0.000 0.814 859 E CB -0.562 29.256 29.700 0.196 0.000 0.752 859 E HN 0.528 nan 8.360 nan 0.000 0.466 860 F N 1.237 121.095 119.950 -0.153 0.000 2.163 860 F HA -0.041 4.487 4.527 0.002 0.000 0.297 860 F C 2.204 177.819 175.800 -0.309 0.000 1.094 860 F CA 1.193 59.052 58.000 -0.235 0.000 1.290 860 F CB -0.135 38.679 39.000 -0.310 0.000 1.017 860 F HN -0.144 nan 8.300 nan 0.000 0.483 861 R N 0.543 120.620 120.500 -0.704 0.000 2.075 861 R HA -0.161 4.180 4.340 0.002 0.000 0.232 861 R C 2.289 178.170 176.300 -0.699 0.000 1.126 861 R CA 1.574 57.151 56.100 -0.871 0.000 0.963 861 R CB -0.454 29.646 30.300 -0.333 0.000 0.858 861 R HN 0.207 nan 8.270 nan 0.000 0.435 862 K N 0.805 121.040 120.400 -0.274 0.000 2.113 862 K HA -0.235 4.086 4.320 0.002 0.000 0.208 862 K C 2.040 178.604 176.600 -0.060 0.000 1.047 862 K CA 1.588 57.870 56.287 -0.008 0.000 0.928 862 K CB -0.033 32.398 32.500 -0.114 0.000 0.716 862 K HN -0.048 nan 8.250 nan 0.000 0.446 863 Q N -0.707 118.955 119.800 -0.230 0.000 2.187 863 Q HA -0.016 4.325 4.340 0.002 0.000 0.199 863 Q C 1.847 177.702 176.000 -0.242 0.000 0.957 863 Q CA 1.405 57.108 55.803 -0.168 0.000 0.857 863 Q CB -0.165 28.490 28.738 -0.138 0.000 0.929 863 Q HN 0.398 nan 8.270 nan 0.000 0.453 864 C N -0.416 118.558 119.300 -0.543 0.000 2.457 864 C HA -0.072 4.389 4.460 0.002 0.000 0.278 864 C C 2.031 176.817 174.990 -0.340 0.000 1.309 864 C CA 0.397 59.083 59.018 -0.554 0.000 1.735 864 C CB -0.943 26.235 27.740 -0.936 0.000 1.992 864 C HN 0.574 nan 8.230 nan 0.000 0.493 865 Y N 1.288 121.527 120.300 -0.102 0.000 2.220 865 Y HA -0.133 4.418 4.550 0.002 0.000 0.291 865 Y C 2.906 178.847 175.900 0.068 0.000 1.129 865 Y CA 1.682 59.785 58.100 0.004 0.000 1.161 865 Y CB -1.498 36.940 38.460 -0.037 0.000 0.997 865 Y HN 0.414 nan 8.280 nan 0.000 0.522 866 T N -1.732 112.936 114.554 0.191 0.000 2.867 866 T HA -0.133 4.218 4.350 0.002 0.000 0.268 866 T C 2.085 176.968 174.700 0.306 0.000 1.057 866 T CA 1.139 63.367 62.100 0.212 0.000 1.136 866 T CB -0.570 68.410 68.868 0.186 0.000 0.874 866 T HN 0.283 nan 8.240 nan 0.000 0.466 867 A N -0.132 122.795 122.820 0.179 0.000 1.968 867 A HA 0.104 4.425 4.320 0.002 0.000 0.217 867 A C 2.177 179.902 177.584 0.234 0.000 1.169 867 A CA 1.157 53.289 52.037 0.158 0.000 0.638 867 A CB -1.071 17.953 19.000 0.041 0.000 0.812 867 A HN 0.587 nan 8.150 nan 0.000 0.446 868 Y N 0.573 120.910 120.300 0.061 0.000 2.263 868 Y HA -0.016 4.535 4.550 0.002 0.000 0.292 868 Y C 1.851 177.786 175.900 0.058 0.000 1.130 868 Y CA 1.121 59.261 58.100 0.067 0.000 1.179 868 Y CB -0.325 38.180 38.460 0.075 0.000 0.998 868 Y HN 0.220 nan 8.280 nan 0.000 0.532 869 L N -1.289 119.959 121.223 0.042 0.000 2.156 869 L HA -0.197 4.144 4.340 0.002 0.000 0.208 869 L C 2.439 179.198 176.870 -0.186 0.000 1.095 869 L CA 1.026 55.771 54.840 -0.157 0.000 0.770 869 L CB -0.636 41.332 42.059 -0.151 0.000 0.914 869 L HN 0.248 nan 8.230 nan 0.000 0.439 870 H N -0.144 118.913 119.070 -0.022 0.000 2.395 870 H HA -0.016 4.542 4.556 0.002 0.000 0.299 870 H C 2.366 177.713 175.328 0.032 0.000 1.070 870 H CA 1.171 57.225 56.048 0.010 0.000 1.356 870 H CB 0.277 30.072 29.762 0.056 0.000 1.401 870 H HN 0.315 nan 8.280 nan 0.000 0.524 871 L N 0.165 121.473 121.223 0.143 0.000 2.109 871 L HA -0.098 4.244 4.340 0.002 0.000 0.207 871 L C 2.727 179.588 176.870 -0.015 0.000 1.086 871 L CA 0.660 55.557 54.840 0.096 0.000 0.760 871 L CB -0.192 41.928 42.059 0.102 0.000 0.910 871 L HN 0.095 nan 8.230 nan 0.000 0.437 872 R N -0.230 120.181 120.500 -0.149 0.000 2.105 872 R HA -0.154 4.187 4.340 0.002 0.000 0.239 872 R C 2.381 178.550 176.300 -0.218 0.000 1.135 872 R CA 1.290 57.239 56.100 -0.253 0.000 0.967 872 R CB -0.163 29.900 30.300 -0.395 0.000 0.861 872 R HN 0.271 nan 8.270 nan 0.000 0.442 873 R N -0.868 119.505 120.500 -0.212 0.000 2.148 873 R HA -0.054 4.288 4.340 0.002 0.000 0.227 873 R C 0.844 176.944 176.300 -0.333 0.000 1.103 873 R CA 0.842 56.759 56.100 -0.305 0.000 0.983 873 R CB 0.108 30.195 30.300 -0.354 0.000 0.874 873 R HN 0.327 nan 8.270 nan 0.000 0.451 874 H N -1.070 117.958 119.070 -0.071 0.000 2.469 874 H HA 0.265 4.822 4.556 0.002 0.000 0.286 874 H C 1.086 176.385 175.328 -0.048 0.000 1.106 874 H CA 0.165 56.186 56.048 -0.044 0.000 1.055 874 H CB 0.814 30.570 29.762 -0.010 0.000 1.618 874 H HN 0.210 nan 8.280 nan 0.000 0.559 875 A N 1.322 124.136 122.820 -0.010 0.000 1.865 875 A HA -0.235 4.086 4.320 0.002 0.000 0.217 875 A C 2.183 179.761 177.584 -0.011 0.000 1.191 875 A CA 1.446 53.465 52.037 -0.030 0.000 0.623 875 A CB -0.197 18.748 19.000 -0.091 0.000 0.826 875 A HN 0.437 nan 8.150 nan 0.000 0.444 876 N N 0.431 119.116 118.700 -0.026 0.000 2.096 876 N HA -0.194 4.548 4.740 0.002 0.000 0.195 876 N C 1.692 177.206 175.510 0.007 0.000 1.017 876 N CA 2.014 55.050 53.050 -0.023 0.000 0.870 876 N CB -0.839 37.624 38.487 -0.040 0.000 1.024 876 N HN 0.365 nan 8.380 nan 0.000 0.434 877 V N 1.389 121.325 119.914 0.037 0.000 2.358 877 V HA -0.145 3.976 4.120 0.002 0.000 0.246 877 V C 2.418 178.563 176.094 0.084 0.000 1.047 877 V CA 1.405 63.737 62.300 0.054 0.000 1.035 877 V CB -0.500 31.378 31.823 0.091 0.000 0.658 877 V HN 0.214 nan 8.190 nan 0.000 0.452 878 M N -0.701 118.956 119.600 0.094 0.000 2.200 878 M HA -0.036 4.445 4.480 0.002 0.000 0.265 878 M C 2.095 178.520 176.300 0.209 0.000 1.066 878 M CA 1.688 57.082 55.300 0.157 0.000 1.127 878 M CB -0.302 32.357 32.600 0.099 0.000 1.379 878 M HN 0.248 nan 8.290 nan 0.000 0.420 879 L N -0.138 121.142 121.223 0.095 0.000 2.156 879 L HA -0.150 4.191 4.340 0.002 0.000 0.208 879 L C 1.924 178.862 176.870 0.113 0.000 1.095 879 L CA 0.621 55.507 54.840 0.076 0.000 0.770 879 L CB -0.571 41.495 42.059 0.011 0.000 0.914 879 L HN 0.308 nan 8.230 nan 0.000 0.439 880 N N -0.181 118.562 118.700 0.072 0.000 2.300 880 N HA -0.055 4.686 4.740 0.002 0.000 0.179 880 N C 1.851 177.385 175.510 0.041 0.000 1.016 880 N CA 0.952 54.016 53.050 0.024 0.000 0.876 880 N CB -0.067 38.396 38.487 -0.040 0.000 0.979 880 N HN 0.211 nan 8.380 nan 0.000 0.432 881 L N -0.861 120.413 121.223 0.085 0.000 2.156 881 L HA 0.026 4.367 4.340 0.002 0.000 0.208 881 L C 1.701 178.572 176.870 0.002 0.000 1.095 881 L CA 0.820 55.682 54.840 0.037 0.000 0.770 881 L CB -0.234 41.850 42.059 0.043 0.000 0.914 881 L HN 0.032 nan 8.230 nan 0.000 0.439 882 F N -0.971 118.979 119.950 0.000 0.000 2.206 882 F HA -0.164 4.364 4.527 0.003 0.000 0.298 882 F C 2.644 178.452 175.800 0.013 0.000 1.090 882 F CA 1.187 59.190 58.000 0.005 0.000 1.323 882 F CB -0.273 38.726 39.000 -0.002 0.000 1.028 882 F HN -0.068 nan 8.300 nan 0.000 0.492 883 S N 0.269 116.072 115.700 0.172 0.000 2.400 883 S HA -0.157 4.314 4.470 0.002 0.000 0.232 883 S C 1.965 176.597 174.600 0.053 0.000 1.025 883 S CA 1.027 59.277 58.200 0.083 0.000 0.993 883 S CB -0.405 62.815 63.200 0.032 0.000 0.808 883 S HN 0.283 nan 8.310 nan 0.000 0.478 884 L N 0.385 121.641 121.223 0.055 0.000 2.418 884 L HA 0.162 4.503 4.340 0.002 0.000 0.218 884 L C 1.503 178.460 176.870 0.145 0.000 1.125 884 L CA 0.466 55.367 54.840 0.101 0.000 0.835 884 L CB -0.137 41.958 42.059 0.060 0.000 0.953 884 L HN 0.291 nan 8.230 nan 0.000 0.454 885 M N -1.326 118.309 119.600 0.057 0.000 2.453 885 M HA 0.052 4.533 4.480 0.002 0.000 0.239 885 M C 1.873 178.221 176.300 0.080 0.000 1.151 885 M CA 0.270 55.579 55.300 0.016 0.000 0.989 885 M CB -0.225 32.283 32.600 -0.153 0.000 1.548 885 M HN -0.014 nan 8.290 nan 0.000 0.479 886 V N 1.082 121.081 119.914 0.142 0.000 2.255 886 V HA -0.237 3.884 4.120 0.002 0.000 0.247 886 V C 1.645 177.823 176.094 0.141 0.000 1.051 886 V CA 2.251 64.638 62.300 0.146 0.000 1.018 886 V CB -0.328 31.588 31.823 0.155 0.000 0.641 886 V HN 0.389 nan 8.190 nan 0.000 0.445 887 D N -0.762 119.744 120.400 0.177 0.000 2.370 887 D HA 0.189 4.830 4.640 0.002 0.000 0.230 887 D C 1.672 178.017 176.300 0.074 0.000 1.143 887 D CA 0.657 54.726 54.000 0.115 0.000 0.834 887 D CB 0.218 41.070 40.800 0.087 0.000 0.944 887 D HN 0.345 nan 8.370 nan 0.000 0.504 888 A N 0.126 122.987 122.820 0.068 0.000 2.024 888 A HA -0.097 4.224 4.320 0.002 0.000 0.220 888 A C 1.514 179.117 177.584 0.032 0.000 1.164 888 A CA 2.028 54.087 52.037 0.036 0.000 0.643 888 A CB -0.876 18.127 19.000 0.005 0.000 0.806 888 A HN 0.691 nan 8.150 nan 0.000 0.451 889 T N -4.497 110.082 114.554 0.041 0.000 4.358 889 T HA -0.146 4.205 4.350 0.002 0.000 0.326 889 T C -0.126 174.591 174.700 0.028 0.000 0.793 889 T CA 0.478 62.601 62.100 0.039 0.000 1.973 889 T CB -2.874 66.019 68.868 0.042 0.000 1.915 889 T HN 0.833 nan 8.240 nan 0.000 0.920 890 V N 2.725 122.654 119.914 0.025 0.000 2.394 890 V HA 0.438 4.559 4.120 0.002 0.000 0.282 890 V C -0.342 175.770 176.094 0.031 0.000 1.031 890 V CA -1.390 60.921 62.300 0.019 0.000 0.881 890 V CB 1.575 33.401 31.823 0.004 0.000 0.982 890 V HN 0.231 nan 8.190 nan 0.000 0.451 891 P HA -0.135 nan 4.420 nan 0.000 0.214 891 P C 0.919 178.249 177.300 0.049 0.000 1.163 891 P CA 1.235 64.354 63.100 0.033 0.000 0.883 891 P CB 0.426 32.135 31.700 0.016 0.000 0.788 892 D N -0.494 119.938 120.400 0.054 0.000 2.203 892 D HA -0.153 4.488 4.640 0.002 0.000 0.199 892 D C 1.893 178.245 176.300 0.087 0.000 0.997 892 D CA 0.880 54.929 54.000 0.082 0.000 0.863 892 D CB -0.825 40.033 40.800 0.097 0.000 0.928 892 D HN 0.158 nan 8.370 nan 0.000 0.458 893 I N 0.158 120.777 120.570 0.081 0.000 2.500 893 I HA -0.109 4.062 4.170 0.002 0.000 0.252 893 I C 2.166 178.329 176.117 0.076 0.000 1.142 893 I CA 0.565 61.919 61.300 0.090 0.000 1.451 893 I CB -0.119 37.930 38.000 0.081 0.000 1.093 893 I HN -0.061 nan 8.210 nan 0.000 0.430 894 A N -0.019 122.840 122.820 0.065 0.000 1.873 894 A HA -0.136 4.185 4.320 0.002 0.000 0.215 894 A C 2.078 179.696 177.584 0.057 0.000 1.186 894 A CA 1.187 53.260 52.037 0.059 0.000 0.616 894 A CB -0.826 18.206 19.000 0.052 0.000 0.823 894 A HN 0.270 nan 8.150 nan 0.000 0.442 895 L N -0.561 120.697 121.223 0.059 0.000 2.030 895 L HA -0.136 4.205 4.340 0.002 0.000 0.222 895 L C 0.847 177.747 176.870 0.049 0.000 1.082 895 L CA 1.704 56.577 54.840 0.055 0.000 0.785 895 L CB -0.550 41.545 42.059 0.061 0.000 0.895 895 L HN 0.321 nan 8.230 nan 0.000 0.439 896 E N -2.173 118.059 120.200 0.052 0.000 2.373 896 E HA 0.223 4.574 4.350 0.002 0.000 0.251 896 E C -1.867 174.766 176.600 0.055 0.000 0.923 896 E CA -1.942 54.486 56.400 0.047 0.000 0.798 896 E CB 1.678 31.401 29.700 0.038 0.000 1.303 896 E HN -0.045 nan 8.360 nan 0.000 0.412 897 P HA -0.123 nan 4.420 nan 0.000 0.215 897 P C 0.638 177.980 177.300 0.070 0.000 1.153 897 P CA 1.085 64.228 63.100 0.071 0.000 0.853 897 P CB 0.510 32.254 31.700 0.074 0.000 0.788 898 D N -0.101 120.330 120.400 0.052 0.000 2.117 898 D HA -0.119 4.522 4.640 0.002 0.000 0.198 898 D C 1.703 178.024 176.300 0.034 0.000 0.982 898 D CA 1.077 55.101 54.000 0.040 0.000 0.828 898 D CB -0.417 40.398 40.800 0.025 0.000 0.967 898 D HN 0.267 nan 8.370 nan 0.000 0.464 899 K N 1.015 121.434 120.400 0.032 0.000 2.147 899 K HA -0.055 4.266 4.320 0.002 0.000 0.205 899 K C 2.223 178.837 176.600 0.023 0.000 1.049 899 K CA 0.943 57.243 56.287 0.022 0.000 0.936 899 K CB -0.082 32.431 32.500 0.023 0.000 0.722 899 K HN 0.022 nan 8.250 nan 0.000 0.446 900 A N 1.022 123.873 122.820 0.051 0.000 1.917 900 A HA -0.172 4.149 4.320 0.002 0.000 0.219 900 A C 2.353 179.958 177.584 0.034 0.000 1.182 900 A CA 1.727 53.808 52.037 0.074 0.000 0.633 900 A CB -0.703 18.384 19.000 0.144 0.000 0.819 900 A HN 0.095 nan 8.150 nan 0.000 0.448 901 V N -0.016 119.929 119.914 0.052 0.000 2.453 901 V HA -0.199 3.923 4.120 0.002 0.000 0.247 901 V C 2.510 178.565 176.094 -0.064 0.000 1.048 901 V CA 2.238 64.544 62.300 0.011 0.000 1.049 901 V CB -0.553 31.307 31.823 0.062 0.000 0.672 901 V HN 0.743 nan 8.190 nan 0.000 0.457 902 K N 0.232 120.612 120.400 -0.034 0.000 2.148 902 K HA -0.158 4.163 4.320 0.002 0.000 0.204 902 K C 2.134 178.692 176.600 -0.069 0.000 1.050 902 K CA 1.336 57.598 56.287 -0.042 0.000 0.942 902 K CB -0.056 32.430 32.500 -0.024 0.000 0.724 902 K HN 0.348 nan 8.250 nan 0.000 0.446 903 K N 0.017 120.369 120.400 -0.079 0.000 2.103 903 K HA -0.034 4.287 4.320 0.002 0.000 0.204 903 K C 1.873 178.381 176.600 -0.154 0.000 1.052 903 K CA 1.011 57.245 56.287 -0.087 0.000 0.945 903 K CB 0.226 32.694 32.500 -0.054 0.000 0.722 903 K HN -0.012 nan 8.250 nan 0.000 0.443 904 V N 1.232 120.995 119.914 -0.251 0.000 2.591 904 V HA -0.147 3.974 4.120 0.002 0.000 0.249 904 V C 2.100 178.048 176.094 -0.244 0.000 1.053 904 V CA 1.413 63.504 62.300 -0.349 0.000 1.068 904 V CB -0.150 31.254 31.823 -0.697 0.000 0.689 904 V HN 0.338 nan 8.190 nan 0.000 0.462 905 E N -0.228 119.860 120.200 -0.187 0.000 2.150 905 E HA -0.224 4.127 4.350 0.002 0.000 0.193 905 E C 2.239 178.789 176.600 -0.084 0.000 0.985 905 E CA 0.912 57.243 56.400 -0.114 0.000 0.814 905 E CB 0.125 29.785 29.700 -0.066 0.000 0.752 905 E HN 0.508 nan 8.360 nan 0.000 0.466 906 E N 0.580 120.729 120.200 -0.085 0.000 2.086 906 E HA -0.087 4.264 4.350 0.002 0.000 0.190 906 E C 1.643 178.215 176.600 -0.046 0.000 0.975 906 E CA 0.422 56.789 56.400 -0.054 0.000 0.813 906 E CB -0.017 29.658 29.700 -0.042 0.000 0.768 906 E HN 0.196 nan 8.360 nan 0.000 0.457 907 N N 1.156 119.799 118.700 -0.095 0.000 2.364 907 N HA -0.133 4.609 4.740 0.002 0.000 0.183 907 N C 1.661 177.145 175.510 -0.042 0.000 1.022 907 N CA 0.274 53.234 53.050 -0.150 0.000 0.883 907 N CB -0.180 38.062 38.487 -0.408 0.000 0.965 907 N HN 0.173 nan 8.380 nan 0.000 0.438 908 L N 0.815 122.010 121.223 -0.046 0.000 2.093 908 L HA -0.067 4.274 4.340 0.002 0.000 0.208 908 L C 0.532 177.418 176.870 0.026 0.000 1.085 908 L CA 1.389 56.225 54.840 -0.007 0.000 0.755 908 L CB -1.000 41.010 42.059 -0.081 0.000 0.904 908 L HN 0.212 nan 8.230 nan 0.000 0.435 909 Q N -1.814 117.981 119.800 -0.008 0.000 2.501 909 Q HA -0.207 4.134 4.340 0.002 0.000 0.275 909 Q C 1.030 176.967 176.000 -0.104 0.000 1.074 909 Q CA 0.584 56.358 55.803 -0.048 0.000 0.974 909 Q CB -2.059 26.694 28.738 0.024 0.000 1.307 909 Q HN 0.442 nan 8.270 nan 0.000 0.513 910 L N -1.807 119.356 121.223 -0.100 0.000 2.187 910 L HA -0.112 4.229 4.340 0.002 0.000 0.213 910 L C 2.102 178.905 176.870 -0.112 0.000 1.100 910 L CA 1.581 56.343 54.840 -0.131 0.000 0.765 910 L CB -0.333 41.667 42.059 -0.099 0.000 0.904 910 L HN 0.560 nan 8.230 nan 0.000 0.437 911 G N 0.207 108.970 108.800 -0.061 0.000 2.446 911 G HA2 -0.150 3.811 3.960 0.002 0.000 0.217 911 G HA3 -0.150 3.811 3.960 0.002 0.000 0.217 911 G C 0.907 175.777 174.900 -0.050 0.000 1.168 911 G CA 0.156 45.237 45.100 -0.031 0.000 0.771 911 G HN 0.151 nan 8.290 nan 0.000 0.551 912 L N 1.265 122.446 121.223 -0.070 0.000 2.456 912 L HA 0.189 4.530 4.340 0.002 0.000 0.272 912 L C 1.204 178.032 176.870 -0.070 0.000 1.189 912 L CA -0.348 54.459 54.840 -0.055 0.000 0.846 912 L CB 0.434 42.465 42.059 -0.047 0.000 1.111 912 L HN 0.114 nan 8.230 nan 0.000 0.475 913 T N -0.020 114.510 114.554 -0.041 0.000 2.932 913 T HA -0.028 4.323 4.350 0.002 0.000 0.312 913 T C 1.025 175.693 174.700 -0.053 0.000 1.071 913 T CA -0.409 61.664 62.100 -0.046 0.000 1.128 913 T CB 0.514 69.372 68.868 -0.017 0.000 0.984 913 T HN 0.646 nan 8.240 nan 0.000 0.549 914 D N 3.088 123.444 120.400 -0.074 0.000 2.149 914 D HA -0.136 4.505 4.640 0.002 0.000 0.194 914 D C 1.839 178.124 176.300 -0.025 0.000 1.001 914 D CA 1.658 55.617 54.000 -0.068 0.000 0.849 914 D CB -0.220 40.530 40.800 -0.083 0.000 0.939 914 D HN 0.730 nan 8.370 nan 0.000 0.449 915 E N 0.390 120.576 120.200 -0.024 0.000 2.110 915 E HA -0.119 4.232 4.350 0.002 0.000 0.193 915 E C 1.972 178.573 176.600 0.003 0.000 0.988 915 E CA 0.907 57.295 56.400 -0.019 0.000 0.804 915 E CB -0.091 29.598 29.700 -0.019 0.000 0.745 915 E HN 0.427 nan 8.360 nan 0.000 0.458 916 E N -0.232 119.976 120.200 0.015 0.000 2.158 916 E HA -0.016 4.335 4.350 0.002 0.000 0.191 916 E C 1.927 178.587 176.600 0.100 0.000 0.982 916 E CA 0.704 57.129 56.400 0.042 0.000 0.823 916 E CB -0.003 29.711 29.700 0.023 0.000 0.766 916 E HN 0.259 nan 8.360 nan 0.000 0.468 917 A N 0.644 123.520 122.820 0.093 0.000 1.898 917 A HA -0.111 4.210 4.320 0.002 0.000 0.216 917 A C 2.396 180.182 177.584 0.336 0.000 1.181 917 A CA 0.929 53.085 52.037 0.198 0.000 0.620 917 A CB -0.452 18.574 19.000 0.044 0.000 0.819 917 A HN 0.116 nan 8.150 nan 0.000 0.442 918 V N -0.447 119.587 119.914 0.200 0.000 2.453 918 V HA -0.261 3.860 4.120 0.002 0.000 0.247 918 V C 2.623 178.782 176.094 0.109 0.000 1.048 918 V CA 2.203 64.613 62.300 0.183 0.000 1.049 918 V CB -0.726 31.088 31.823 -0.014 0.000 0.672 918 V HN 0.622 nan 8.190 nan 0.000 0.457 919 Q N -0.741 119.102 119.800 0.071 0.000 2.167 919 Q HA -0.236 4.105 4.340 0.002 0.000 0.202 919 Q C 2.150 178.204 176.000 0.090 0.000 0.970 919 Q CA 1.991 57.821 55.803 0.045 0.000 0.855 919 Q CB -0.247 28.514 28.738 0.037 0.000 0.911 919 Q HN 0.895 nan 8.270 nan 0.000 0.438 920 H N -0.470 118.641 119.070 0.068 0.000 2.395 920 H HA -0.083 4.474 4.556 0.002 0.000 0.299 920 H C 1.695 177.032 175.328 0.015 0.000 1.070 920 H CA 1.364 57.449 56.048 0.061 0.000 1.356 920 H CB -0.046 29.784 29.762 0.112 0.000 1.401 920 H HN 0.248 nan 8.280 nan 0.000 0.524 921 L N 0.325 121.466 121.223 -0.137 0.000 2.179 921 L HA -0.053 4.288 4.340 0.002 0.000 0.208 921 L C 2.567 179.319 176.870 -0.197 0.000 1.096 921 L CA 1.639 56.273 54.840 -0.344 0.000 0.779 921 L CB -0.673 41.245 42.059 -0.236 0.000 0.922 921 L HN 0.473 nan 8.230 nan 0.000 0.443 922 Q N -1.067 118.755 119.800 0.037 0.000 2.124 922 Q HA -0.227 4.114 4.340 0.002 0.000 0.202 922 Q C 2.257 178.249 176.000 -0.013 0.000 0.977 922 Q CA 1.872 57.747 55.803 0.121 0.000 0.850 922 Q CB -0.131 28.672 28.738 0.109 0.000 0.901 922 Q HN 0.625 nan 8.270 nan 0.000 0.429 923 S N -0.041 115.614 115.700 -0.075 0.000 2.368 923 S HA -0.084 4.387 4.470 0.002 0.000 0.224 923 S C 1.990 176.522 174.600 -0.113 0.000 1.029 923 S CA 0.817 58.974 58.200 -0.072 0.000 0.988 923 S CB -0.231 62.928 63.200 -0.067 0.000 0.838 923 S HN 0.487 nan 8.310 nan 0.000 0.462 924 L N 0.856 121.942 121.223 -0.227 0.000 2.109 924 L HA 0.027 4.368 4.340 0.002 0.000 0.207 924 L C 2.539 179.308 176.870 -0.168 0.000 1.086 924 L CA 0.876 55.569 54.840 -0.246 0.000 0.760 924 L CB -0.525 41.262 42.059 -0.452 0.000 0.910 924 L HN 0.340 nan 8.230 nan 0.000 0.437 925 L N -0.416 120.711 121.223 -0.159 0.000 2.083 925 L HA -0.213 4.129 4.340 0.002 0.000 0.209 925 L C 2.107 178.979 176.870 0.004 0.000 1.083 925 L CA 1.132 55.929 54.840 -0.072 0.000 0.752 925 L CB -0.598 41.417 42.059 -0.073 0.000 0.899 925 L HN 0.286 nan 8.230 nan 0.000 0.433 926 D N -0.254 120.149 120.400 0.005 0.000 2.144 926 D HA -0.131 4.511 4.640 0.002 0.000 0.200 926 D C 2.212 178.526 176.300 0.024 0.000 0.978 926 D CA 1.447 55.470 54.000 0.038 0.000 0.833 926 D CB -0.014 40.810 40.800 0.040 0.000 0.961 926 D HN 0.283 nan 8.370 nan 0.000 0.470 927 V N -1.751 118.163 119.914 0.001 0.000 2.548 927 V HA -0.067 4.055 4.120 0.002 0.000 0.249 927 V C 2.142 178.240 176.094 0.007 0.000 1.055 927 V CA 1.332 63.634 62.300 0.004 0.000 1.065 927 V CB -0.529 31.291 31.823 -0.005 0.000 0.681 927 V HN -0.046 nan 8.190 nan 0.000 0.462 928 S N 0.657 116.358 115.700 0.002 0.000 2.387 928 S HA 0.155 4.626 4.470 0.002 0.000 0.226 928 S C 1.863 176.479 174.600 0.027 0.000 1.026 928 S CA 1.701 59.907 58.200 0.010 0.000 0.972 928 S CB -0.313 62.888 63.200 0.002 0.000 0.814 928 S HN 0.591 nan 8.310 nan 0.000 0.477 929 I N 1.820 122.416 120.570 0.044 0.000 2.406 929 I HA -0.130 4.041 4.170 0.002 0.000 0.249 929 I C 2.531 178.667 176.117 0.032 0.000 1.122 929 I CA 1.264 62.599 61.300 0.058 0.000 1.431 929 I CB -0.654 37.413 38.000 0.111 0.000 1.087 929 I HN 0.373 nan 8.210 nan 0.000 0.424 930 T N -0.226 114.343 114.554 0.025 0.000 2.821 930 T HA -0.065 4.286 4.350 0.002 0.000 0.267 930 T C 1.923 176.626 174.700 0.005 0.000 1.046 930 T CA 1.023 63.129 62.100 0.010 0.000 1.139 930 T CB -0.397 68.478 68.868 0.010 0.000 0.871 930 T HN 0.357 nan 8.240 nan 0.000 0.454 931 A N 0.630 123.457 122.820 0.011 0.000 2.119 931 A HA 0.304 4.625 4.320 0.002 0.000 0.216 931 A C 2.327 179.914 177.584 0.004 0.000 1.152 931 A CA 0.500 52.544 52.037 0.011 0.000 0.708 931 A CB -0.421 18.587 19.000 0.014 0.000 0.805 931 A HN 0.405 nan 8.150 nan 0.000 0.460 932 V N -0.132 119.785 119.914 0.004 0.000 3.307 932 V HA 0.110 4.231 4.120 0.002 0.000 0.253 932 V C 0.512 176.601 176.094 -0.009 0.000 1.149 932 V CA 0.499 62.799 62.300 -0.001 0.000 1.112 932 V CB -0.232 31.594 31.823 0.005 0.000 0.777 932 V HN 0.428 nan 8.190 nan 0.000 0.464 933 M N 1.524 121.118 119.600 -0.011 0.000 2.238 933 M HA 0.350 4.832 4.480 0.002 0.000 0.350 933 M C -1.621 174.660 176.300 -0.033 0.000 1.138 933 M CA -2.596 52.692 55.300 -0.021 0.000 1.040 933 M CB 1.114 33.701 32.600 -0.021 0.000 1.639 933 M HN -0.089 nan 8.290 nan 0.000 0.451 934 P HA -0.023 nan 4.420 nan 0.000 0.218 934 P C 1.074 178.329 177.300 -0.075 0.000 1.152 934 P CA 1.341 64.408 63.100 -0.056 0.000 0.826 934 P CB 0.115 31.785 31.700 -0.050 0.000 0.790 935 A N 0.181 122.963 122.820 -0.063 0.000 1.972 935 A HA -0.108 4.213 4.320 0.002 0.000 0.219 935 A C 2.387 179.917 177.584 -0.090 0.000 1.169 935 A CA 1.236 53.231 52.037 -0.070 0.000 0.635 935 A CB -1.594 17.376 19.000 -0.049 0.000 0.810 935 A HN 0.131 nan 8.150 nan 0.000 0.446 936 L N -0.530 120.647 121.223 -0.077 0.000 2.109 936 L HA -0.120 4.221 4.340 0.002 0.000 0.207 936 L C 2.419 179.232 176.870 -0.095 0.000 1.086 936 L CA 0.831 55.620 54.840 -0.086 0.000 0.760 936 L CB -0.404 41.624 42.059 -0.050 0.000 0.910 936 L HN 0.263 nan 8.230 nan 0.000 0.437 937 V N -0.592 119.276 119.914 -0.077 0.000 2.453 937 V HA -0.220 3.901 4.120 0.002 0.000 0.247 937 V C 2.253 178.271 176.094 -0.126 0.000 1.048 937 V CA 1.499 63.769 62.300 -0.051 0.000 1.049 937 V CB -0.432 31.352 31.823 -0.065 0.000 0.672 937 V HN 0.357 nan 8.190 nan 0.000 0.457 938 E N -0.056 120.022 120.200 -0.204 0.000 2.106 938 E HA -0.235 4.116 4.350 0.002 0.000 0.192 938 E C 2.328 178.850 176.600 -0.130 0.000 0.984 938 E CA 1.230 57.501 56.400 -0.216 0.000 0.806 938 E CB -0.192 29.416 29.700 -0.154 0.000 0.750 938 E HN 0.613 nan 8.360 nan 0.000 0.458 939 Q N 0.105 119.787 119.800 -0.196 0.000 2.124 939 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 939 Q C 2.058 177.703 176.000 -0.592 0.000 0.977 939 Q CA 1.054 56.624 55.803 -0.388 0.000 0.850 939 Q CB 0.029 28.511 28.738 -0.427 0.000 0.901 939 Q HN 0.351 nan 8.270 nan 0.000 0.429 940 I N -0.206 120.181 120.570 -0.305 0.000 2.439 940 I HA -0.256 3.915 4.170 0.002 0.000 0.251 940 I C 1.993 178.152 176.117 0.070 0.000 1.139 940 I CA 0.988 62.192 61.300 -0.161 0.000 1.438 940 I CB -0.416 37.586 38.000 0.003 0.000 1.085 940 I HN 0.370 nan 8.210 nan 0.000 0.427 941 H N 0.496 119.534 119.070 -0.054 0.000 2.389 941 H HA -0.054 4.503 4.556 0.002 0.000 0.299 941 H C 2.210 177.591 175.328 0.089 0.000 1.081 941 H CA 0.744 56.808 56.048 0.027 0.000 1.345 941 H CB 0.178 29.946 29.762 0.010 0.000 1.393 941 H HN 0.240 nan 8.280 nan 0.000 0.520 942 R N 0.424 121.042 120.500 0.197 0.000 2.120 942 R HA -0.088 4.253 4.340 0.002 0.000 0.234 942 R C 2.129 178.692 176.300 0.438 0.000 1.123 942 R CA 0.813 57.062 56.100 0.250 0.000 0.975 942 R CB -0.433 29.988 30.300 0.202 0.000 0.866 942 R HN 0.400 nan 8.270 nan 0.000 0.446 943 F N 0.382 120.429 119.950 0.161 0.000 2.234 943 F HA -0.091 4.437 4.527 0.002 0.000 0.296 943 F C 2.259 178.207 175.800 0.247 0.000 1.089 943 F CA 0.674 58.779 58.000 0.175 0.000 1.343 943 F CB -0.023 39.045 39.000 0.113 0.000 1.040 943 F HN 0.041 nan 8.300 nan 0.000 0.498 944 T N -1.205 113.568 114.554 0.365 0.000 2.915 944 T HA -0.214 4.137 4.350 0.002 0.000 0.269 944 T C 1.588 176.457 174.700 0.283 0.000 1.071 944 T CA 0.931 63.185 62.100 0.257 0.000 1.132 944 T CB -0.234 68.692 68.868 0.096 0.000 0.878 944 T HN 0.117 nan 8.240 nan 0.000 0.479 945 Q N -0.351 119.610 119.800 0.269 0.000 2.302 945 Q HA 0.143 4.484 4.340 0.002 0.000 0.202 945 Q C 1.697 177.808 176.000 0.186 0.000 0.936 945 Q CA 0.497 56.416 55.803 0.194 0.000 0.886 945 Q CB -0.421 28.411 28.738 0.156 0.000 0.986 945 Q HN 0.607 nan 8.270 nan 0.000 0.487 946 Y N -1.124 119.240 120.300 0.107 0.000 2.096 946 Y HA -0.332 4.220 4.550 0.002 0.000 0.278 946 Y C 1.116 176.878 175.900 -0.230 0.000 1.192 946 Y CA 2.315 60.371 58.100 -0.073 0.000 1.143 946 Y CB -0.147 38.248 38.460 -0.108 0.000 0.963 946 Y HN 0.245 nan 8.280 nan 0.000 0.505 947 W N -0.904 120.513 121.300 0.196 0.000 2.539 947 W HA 0.105 4.766 4.660 0.002 0.000 0.281 947 W C 1.227 177.770 176.519 0.040 0.000 1.220 947 W CA 0.972 58.383 57.345 0.111 0.000 1.332 947 W CB 0.026 29.559 29.460 0.123 0.000 1.095 947 W HN -0.197 nan 8.180 nan 0.000 0.571 948 R N 0.000 120.647 120.500 0.245 0.000 2.786 948 R HA 0.000 4.341 4.340 0.002 0.000 0.208 948 R CA 0.000 56.182 56.100 0.136 0.000 0.921 948 R CB 0.000 30.333 30.300 0.056 0.000 0.687 948 R HN 0.000 nan 8.270 nan 0.000 0.535