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 3ihy_1_C DATA FIRST_RESID -2 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXSDHDLK PNAATRDQLN DATA SEQUENCE IIVSYPPTKQ LTYEEQDLVW KFRYYLTNQE KALTKFLKCV NWDLPQEAKQ DATA SEQUENCE ALELLGKWKP MDVEDSLELL SSHYTNPTVR RYAVARLRQA DDEDLLMYLL DATA SEQUENCE QLVQALKYEN FDDIKNGLEP XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXQDLCT FLISRACKNS TLANYLYWYV DATA SEQUENCE IVECEDQDTQ QRDPKTHEMY LNVMRRFSQA LLKGDKSVRV MRSLLAAQQT DATA SEQUENCE FVDRLVHLMK AVQRESGNRK KKNERLQALL GDNEKMNLSD VELIPLPLEP DATA SEQUENCE QVKIRGIIPE TATLFKSALM PAQLFFKTED GGKYPVIFKH GDDLRQDQLI DATA SEQUENCE LQIISLMDKL LRKENLDLKL TPYKVLATST KHGFMQFIQS VPVAEVLDTE DATA SEQUENCE GSIQNFFRKY APSENGPNGI SAEVMDTYVK SCAGYCVITY ILGVGDRHLD DATA SEQUENCE NLLLTKTGKL FHIDFGYILG RDPKPLPPPM KLNKEMVEGM GGTQSEQYQE DATA SEQUENCE FRKQCYTAFL HLRRYSNLIL NLFSLMVDAN IPDIALEPDK TVKKVQDKFR DATA SEQUENCE LDLSDEEAVH YMQSLIDESV HALF 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.557 174.600 -0.071 0.000 1.055 -2 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 -2 S CB 0.000 63.151 63.200 -0.083 0.000 0.593 283 D N 0.939 121.108 120.400 -0.385 0.000 2.561 283 D HA 0.123 4.762 4.640 -0.001 0.000 0.232 283 D C 0.705 176.809 176.300 -0.326 0.000 1.198 283 D CA -0.178 53.657 54.000 -0.275 0.000 0.826 283 D CB -0.169 40.516 40.800 -0.191 0.000 0.992 283 D HN 0.564 nan 8.370 nan 0.000 0.490 284 H N 1.092 119.863 119.070 -0.499 0.000 2.422 284 H HA -0.086 4.469 4.556 -0.001 0.000 0.298 284 H C 1.115 176.233 175.328 -0.349 0.000 1.098 284 H CA 0.959 56.544 56.048 -0.771 0.000 1.315 284 H CB 0.267 29.660 29.762 -0.615 0.000 1.382 284 H HN 0.358 nan 8.280 nan 0.000 0.523 285 D N 0.428 120.777 120.400 -0.085 0.000 2.367 285 D HA 0.039 4.678 4.640 -0.001 0.000 0.207 285 D C 0.571 176.881 176.300 0.017 0.000 1.034 285 D CA -0.080 53.903 54.000 -0.029 0.000 0.861 285 D CB 0.699 41.480 40.800 -0.031 0.000 0.943 285 D HN 0.233 nan 8.370 nan 0.000 0.515 286 L N 2.041 123.281 121.223 0.029 0.000 2.678 286 L HA 0.093 4.432 4.340 -0.001 0.000 0.276 286 L C 0.835 177.833 176.870 0.212 0.000 1.142 286 L CA 0.145 55.053 54.840 0.114 0.000 0.961 286 L CB -0.756 41.316 42.059 0.021 0.000 1.291 286 L HN -0.046 nan 8.230 nan 0.000 0.476 287 K N 5.553 126.019 120.400 0.109 0.000 2.234 287 K HA 0.603 4.922 4.320 -0.001 0.000 0.277 287 K C -2.469 174.037 176.600 -0.157 0.000 1.038 287 K CA -1.564 54.712 56.287 -0.019 0.000 0.888 287 K CB 0.204 32.696 32.500 -0.013 0.000 1.091 287 K HN 0.340 nan 8.250 nan 0.000 0.467 288 P HA 0.231 nan 4.420 nan 0.000 0.276 288 P C -0.544 176.491 177.300 -0.443 0.000 1.244 288 P CA -0.890 61.731 63.100 -0.799 0.000 0.801 288 P CB 0.474 31.284 31.700 -1.483 0.000 1.006 289 N N 0.216 118.717 118.700 -0.332 0.000 2.283 289 N HA -0.047 4.692 4.740 -0.001 0.000 0.236 289 N C 1.546 176.935 175.510 -0.201 0.000 1.252 289 N CA 0.470 53.398 53.050 -0.204 0.000 0.856 289 N CB 0.133 38.527 38.487 -0.155 0.000 1.099 289 N HN 0.459 nan 8.380 nan 0.000 0.444 290 A N 1.888 124.632 122.820 -0.127 0.000 1.940 290 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 290 A C 2.097 179.623 177.584 -0.096 0.000 1.176 290 A CA 2.186 54.164 52.037 -0.097 0.000 0.631 290 A CB -0.836 18.126 19.000 -0.064 0.000 0.814 290 A HN 0.760 nan 8.150 nan 0.000 0.446 291 A N -0.408 122.356 122.820 -0.093 0.000 1.858 291 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 291 A C 2.502 180.027 177.584 -0.099 0.000 1.190 291 A CA 2.729 54.720 52.037 -0.077 0.000 0.617 291 A CB -1.389 17.575 19.000 -0.059 0.000 0.827 291 A HN 0.850 nan 8.150 nan 0.000 0.443 292 T N -2.949 111.514 114.554 -0.153 0.000 2.985 292 T HA -0.026 4.324 4.350 -0.001 0.000 0.266 292 T C 1.897 176.447 174.700 -0.251 0.000 1.076 292 T CA 0.983 62.963 62.100 -0.199 0.000 1.135 292 T CB -0.328 68.374 68.868 -0.277 0.000 0.890 292 T HN 0.450 nan 8.240 nan 0.000 0.480 293 R N 0.922 121.260 120.500 -0.270 0.000 2.127 293 R HA -0.075 4.264 4.340 -0.001 0.000 0.238 293 R C 2.255 178.504 176.300 -0.085 0.000 1.134 293 R CA 1.671 57.658 56.100 -0.189 0.000 0.975 293 R CB -0.278 29.938 30.300 -0.140 0.000 0.865 293 R HN 0.515 nan 8.270 nan 0.000 0.447 294 D N 0.125 120.475 120.400 -0.084 0.000 2.137 294 D HA -0.102 4.537 4.640 -0.001 0.000 0.202 294 D C 1.887 178.152 176.300 -0.059 0.000 0.970 294 D CA 0.884 54.849 54.000 -0.057 0.000 0.837 294 D CB 0.184 40.955 40.800 -0.049 0.000 0.981 294 D HN 0.273 nan 8.370 nan 0.000 0.475 295 Q N 0.383 120.146 119.800 -0.062 0.000 2.096 295 Q HA -0.181 4.158 4.340 -0.001 0.000 0.208 295 Q C 2.576 178.533 176.000 -0.072 0.000 0.993 295 Q CA 1.049 56.819 55.803 -0.054 0.000 0.862 295 Q CB -0.197 28.523 28.738 -0.030 0.000 0.915 295 Q HN 0.346 nan 8.270 nan 0.000 0.416 296 L N 0.410 121.601 121.223 -0.053 0.000 2.056 296 L HA -0.204 4.135 4.340 -0.001 0.000 0.207 296 L C 1.864 178.714 176.870 -0.033 0.000 1.078 296 L CA 1.279 56.112 54.840 -0.012 0.000 0.749 296 L CB -0.403 41.691 42.059 0.058 0.000 0.901 296 L HN 0.272 nan 8.230 nan 0.000 0.433 297 N N -0.335 118.345 118.700 -0.034 0.000 2.223 297 N HA -0.164 4.575 4.740 -0.001 0.000 0.185 297 N C 1.743 177.186 175.510 -0.113 0.000 1.016 297 N CA 0.904 53.924 53.050 -0.051 0.000 0.863 297 N CB 0.065 38.532 38.487 -0.034 0.000 0.983 297 N HN 0.150 nan 8.380 nan 0.000 0.429 298 I N 1.064 121.546 120.570 -0.146 0.000 2.179 298 I HA -0.200 3.969 4.170 -0.001 0.000 0.242 298 I C 2.047 177.840 176.117 -0.541 0.000 1.088 298 I CA 1.182 62.352 61.300 -0.216 0.000 1.357 298 I CB -1.032 36.882 38.000 -0.143 0.000 1.051 298 I HN 0.169 nan 8.210 nan 0.000 0.409 299 I N 0.282 120.486 120.570 -0.610 0.000 2.127 299 I HA -0.281 3.888 4.170 -0.001 0.000 0.241 299 I C 2.611 178.407 176.117 -0.534 0.000 1.075 299 I CA 1.156 61.895 61.300 -0.934 0.000 1.334 299 I CB -0.468 37.322 38.000 -0.351 0.000 1.040 299 I HN -0.025 nan 8.210 nan 0.000 0.405 300 V N 0.883 120.668 119.914 -0.214 0.000 2.392 300 V HA -0.282 3.837 4.120 -0.001 0.000 0.249 300 V C 2.453 178.517 176.094 -0.049 0.000 1.059 300 V CA 2.320 64.583 62.300 -0.061 0.000 1.051 300 V CB -0.786 31.034 31.823 -0.004 0.000 0.658 300 V HN 0.637 nan 8.190 nan 0.000 0.455 301 S N -2.359 113.286 115.700 -0.092 0.000 2.562 301 S HA 0.033 4.503 4.470 -0.001 0.000 0.221 301 S C 0.727 175.365 174.600 0.062 0.000 0.975 301 S CA -0.213 57.971 58.200 -0.026 0.000 0.918 301 S CB -0.433 62.744 63.200 -0.038 0.000 0.772 301 S HN 0.435 nan 8.310 nan 0.000 0.531 302 Y N 3.756 124.053 120.300 -0.005 0.000 2.757 302 Y HA 0.229 4.778 4.550 -0.001 0.000 0.344 302 Y C -1.834 174.054 175.900 -0.020 0.000 1.263 302 Y CA -2.400 55.693 58.100 -0.011 0.000 1.493 302 Y CB -0.564 37.893 38.460 -0.005 0.000 1.342 302 Y HN 0.178 nan 8.280 nan 0.000 0.627 303 P HA 0.027 nan 4.420 nan 0.000 0.271 303 P C -2.007 175.317 177.300 0.040 0.000 1.233 303 P CA -1.170 61.954 63.100 0.041 0.000 0.789 303 P CB 0.187 31.887 31.700 -0.000 0.000 0.951 304 P HA -0.126 nan 4.420 nan 0.000 0.223 304 P C 1.259 178.548 177.300 -0.018 0.000 1.151 304 P CA 1.665 64.775 63.100 0.016 0.000 0.787 304 P CB -0.485 31.224 31.700 0.014 0.000 0.788 305 T N -3.716 110.815 114.554 -0.037 0.000 3.014 305 T HA 0.017 4.366 4.350 -0.001 0.000 0.263 305 T C 1.011 175.647 174.700 -0.107 0.000 1.078 305 T CA 0.074 62.126 62.100 -0.080 0.000 1.135 305 T CB -0.534 68.302 68.868 -0.053 0.000 0.895 305 T HN -0.135 nan 8.240 nan 0.000 0.480 306 K N 2.772 123.109 120.400 -0.105 0.000 2.524 306 K HA 0.015 4.334 4.320 -0.001 0.000 0.279 306 K C -0.068 176.443 176.600 -0.148 0.000 0.993 306 K CA 0.432 56.609 56.287 -0.183 0.000 1.030 306 K CB 0.252 32.568 32.500 -0.307 0.000 0.891 306 K HN 0.356 nan 8.250 nan 0.000 0.488 307 Q N 3.922 123.619 119.800 -0.172 0.000 2.274 307 Q HA 0.345 4.684 4.340 -0.001 0.000 0.260 307 Q C -0.431 175.502 176.000 -0.112 0.000 0.974 307 Q CA -0.754 54.973 55.803 -0.127 0.000 0.876 307 Q CB 1.362 30.023 28.738 -0.128 0.000 1.297 307 Q HN 0.524 nan 8.270 nan 0.000 0.446 308 L N 1.319 122.511 121.223 -0.052 0.000 2.343 308 L HA 0.422 4.761 4.340 -0.001 0.000 0.275 308 L C 0.970 177.793 176.870 -0.080 0.000 1.056 308 L CA -0.859 53.986 54.840 0.008 0.000 0.804 308 L CB 1.065 43.172 42.059 0.082 0.000 1.203 308 L HN 0.659 nan 8.230 nan 0.000 0.440 309 T N -2.420 112.102 114.554 -0.055 0.000 2.868 309 T HA 0.143 4.492 4.350 -0.001 0.000 0.292 309 T C 1.115 175.760 174.700 -0.092 0.000 1.028 309 T CA -0.235 61.780 62.100 -0.141 0.000 1.059 309 T CB 0.556 69.395 68.868 -0.048 0.000 0.991 309 T HN 0.363 nan 8.240 nan 0.000 0.531 310 Y N 0.455 120.762 120.300 0.011 0.000 2.114 310 Y HA -0.139 4.410 4.550 -0.001 0.000 0.282 310 Y C 2.733 178.645 175.900 0.020 0.000 1.165 310 Y CA 1.737 59.838 58.100 0.002 0.000 1.148 310 Y CB -0.815 37.639 38.460 -0.010 0.000 0.972 310 Y HN 0.931 nan 8.280 nan 0.000 0.504 311 E N 0.822 121.140 120.200 0.197 0.000 2.065 311 E HA -0.322 4.028 4.350 -0.001 0.000 0.201 311 E C 1.775 178.450 176.600 0.125 0.000 1.016 311 E CA 2.150 58.630 56.400 0.134 0.000 0.818 311 E CB -0.234 29.529 29.700 0.105 0.000 0.749 311 E HN 0.663 nan 8.360 nan 0.000 0.453 312 E N -0.099 120.170 120.200 0.114 0.000 2.106 312 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 312 E C 2.366 179.049 176.600 0.138 0.000 0.984 312 E CA 1.154 57.628 56.400 0.123 0.000 0.806 312 E CB 0.000 29.778 29.700 0.130 0.000 0.750 312 E HN 0.425 nan 8.360 nan 0.000 0.458 313 Q N 0.507 120.381 119.800 0.123 0.000 2.049 313 Q HA -0.155 4.184 4.340 -0.001 0.000 0.198 313 Q C 1.715 177.811 176.000 0.161 0.000 0.971 313 Q CA 1.157 57.030 55.803 0.117 0.000 0.833 313 Q CB 0.050 28.829 28.738 0.070 0.000 0.896 313 Q HN 0.181 nan 8.270 nan 0.000 0.434 314 D N 0.689 121.176 120.400 0.146 0.000 2.158 314 D HA -0.164 4.475 4.640 -0.001 0.000 0.197 314 D C 1.766 178.188 176.300 0.204 0.000 0.995 314 D CA 0.816 54.913 54.000 0.163 0.000 0.846 314 D CB -0.123 40.742 40.800 0.108 0.000 0.941 314 D HN 0.065 nan 8.370 nan 0.000 0.456 315 L N 0.290 121.630 121.223 0.195 0.000 1.994 315 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 315 L C 2.385 179.442 176.870 0.312 0.000 1.071 315 L CA 1.198 56.188 54.840 0.250 0.000 0.745 315 L CB -0.542 41.656 42.059 0.231 0.000 0.892 315 L HN -0.092 nan 8.230 nan 0.000 0.431 316 V N -0.993 119.094 119.914 0.289 0.000 2.287 316 V HA -0.351 3.768 4.120 -0.001 0.000 0.248 316 V C 2.163 178.494 176.094 0.395 0.000 1.053 316 V CA 2.204 64.709 62.300 0.341 0.000 1.027 316 V CB -0.889 31.114 31.823 0.300 0.000 0.646 316 V HN 0.706 nan 8.190 nan 0.000 0.447 317 W N 1.138 122.534 121.300 0.159 0.000 2.355 317 W HA -0.227 4.432 4.660 -0.002 0.000 0.309 317 W C 2.524 179.105 176.519 0.104 0.000 1.206 317 W CA 2.245 59.668 57.345 0.129 0.000 1.284 317 W CB -0.164 29.292 29.460 -0.006 0.000 1.145 317 W HN 0.227 nan 8.180 nan 0.000 0.502 318 K N -0.172 120.231 120.400 0.006 0.000 2.032 318 K HA -0.218 4.101 4.320 -0.001 0.000 0.209 318 K C 1.280 177.624 176.600 -0.426 0.000 1.048 318 K CA 1.685 57.793 56.287 -0.298 0.000 0.927 318 K CB -0.661 31.598 32.500 -0.402 0.000 0.712 318 K HN 0.022 nan 8.250 nan 0.000 0.441 319 F N 1.487 121.466 119.950 0.048 0.000 2.730 319 F HA 0.216 4.742 4.527 -0.001 0.000 0.295 319 F C 1.435 177.304 175.800 0.116 0.000 1.143 319 F CA -0.421 57.625 58.000 0.077 0.000 1.367 319 F CB 0.191 39.220 39.000 0.048 0.000 0.970 319 F HN 0.051 nan 8.300 nan 0.000 0.514 320 R N -1.196 119.366 120.500 0.104 0.000 2.105 320 R HA -0.222 4.117 4.340 -0.001 0.000 0.239 320 R C 1.197 177.309 176.300 -0.312 0.000 1.135 320 R CA 1.783 57.857 56.100 -0.044 0.000 0.967 320 R CB -1.092 29.118 30.300 -0.150 0.000 0.861 320 R HN 0.260 nan 8.270 nan 0.000 0.442 321 Y N 0.549 120.750 120.300 -0.165 0.000 2.089 321 Y HA -0.269 4.281 4.550 -0.001 0.000 0.282 321 Y C 2.594 178.373 175.900 -0.202 0.000 1.139 321 Y CA 1.842 59.819 58.100 -0.204 0.000 1.123 321 Y CB -0.913 37.504 38.460 -0.071 0.000 0.980 321 Y HN 0.056 nan 8.280 nan 0.000 0.493 322 Y N 0.006 120.322 120.300 0.027 0.000 2.173 322 Y HA -0.307 4.242 4.550 -0.001 0.000 0.282 322 Y C 1.870 177.674 175.900 -0.160 0.000 1.192 322 Y CA 1.467 59.547 58.100 -0.034 0.000 1.176 322 Y CB -0.579 37.919 38.460 0.064 0.000 0.969 322 Y HN 0.090 nan 8.280 nan 0.000 0.519 323 L N 0.541 121.613 121.223 -0.253 0.000 2.551 323 L HA -0.076 4.263 4.340 -0.001 0.000 0.228 323 L C 2.435 178.818 176.870 -0.812 0.000 1.153 323 L CA 1.948 56.575 54.840 -0.356 0.000 0.851 323 L CB -1.247 40.843 42.059 0.051 0.000 0.959 323 L HN 0.571 nan 8.230 nan 0.000 0.451 324 T N -5.401 108.446 114.554 -1.180 0.000 3.085 324 T HA -0.036 4.313 4.350 -0.001 0.000 0.263 324 T C 1.550 175.690 174.700 -0.933 0.000 1.127 324 T CA 0.508 61.559 62.100 -1.748 0.000 1.103 324 T CB -0.266 67.813 68.868 -1.316 0.000 0.921 324 T HN 0.176 nan 8.240 nan 0.000 0.510 325 N N 1.571 119.913 118.700 -0.598 0.000 2.412 325 N HA 0.062 4.801 4.740 -0.001 0.000 0.184 325 N C 0.190 175.553 175.510 -0.244 0.000 1.101 325 N CA 0.281 53.113 53.050 -0.363 0.000 0.881 325 N CB 0.122 38.422 38.487 -0.311 0.000 0.969 325 N HN 0.646 nan 8.380 nan 0.000 0.459 326 Q N 1.483 121.153 119.800 -0.216 0.000 2.465 326 Q HA 0.055 4.394 4.340 -0.001 0.000 0.237 326 Q C 0.968 177.084 176.000 0.194 0.000 1.051 326 Q CA -0.349 55.440 55.803 -0.023 0.000 0.874 326 Q CB 0.995 29.727 28.738 -0.009 0.000 1.207 326 Q HN 0.273 nan 8.270 nan 0.000 0.508 327 E N 2.950 123.248 120.200 0.163 0.000 2.169 327 E HA -0.276 4.073 4.350 -0.001 0.000 0.202 327 E C 0.582 177.293 176.600 0.185 0.000 1.016 327 E CA 1.504 58.042 56.400 0.230 0.000 0.817 327 E CB 0.027 29.802 29.700 0.125 0.000 0.736 327 E HN 0.339 nan 8.360 nan 0.000 0.462 328 K N 0.394 120.869 120.400 0.125 0.000 2.365 328 K HA 0.096 4.416 4.320 -0.001 0.000 0.199 328 K C 2.042 178.701 176.600 0.099 0.000 1.045 328 K CA 0.920 57.254 56.287 0.077 0.000 0.962 328 K CB -0.065 32.460 32.500 0.041 0.000 0.759 328 K HN 0.289 nan 8.250 nan 0.000 0.469 329 A N 1.119 124.061 122.820 0.202 0.000 2.072 329 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 329 A C 2.055 179.710 177.584 0.119 0.000 1.156 329 A CA 0.370 52.556 52.037 0.248 0.000 0.701 329 A CB -0.268 18.965 19.000 0.389 0.000 0.816 329 A HN 0.164 nan 8.150 nan 0.000 0.458 330 L N 0.941 122.041 121.223 -0.205 0.000 2.021 330 L HA -0.229 4.110 4.340 -0.001 0.000 0.215 330 L C 2.752 179.421 176.870 -0.335 0.000 1.074 330 L CA 3.037 57.332 54.840 -0.909 0.000 0.760 330 L CB -1.045 40.377 42.059 -1.062 0.000 0.889 330 L HN 0.580 nan 8.230 nan 0.000 0.433 331 T N -3.658 110.814 114.554 -0.137 0.000 2.881 331 T HA -0.155 4.194 4.350 -0.001 0.000 0.270 331 T C 1.837 176.586 174.700 0.081 0.000 1.068 331 T CA 1.152 63.243 62.100 -0.014 0.000 1.131 331 T CB -0.350 68.525 68.868 0.012 0.000 0.871 331 T HN 0.301 nan 8.240 nan 0.000 0.479 332 K N 0.508 120.955 120.400 0.080 0.000 2.067 332 K HA 0.171 4.490 4.320 -0.001 0.000 0.203 332 K C 1.898 178.573 176.600 0.125 0.000 1.048 332 K CA 0.544 56.902 56.287 0.118 0.000 0.954 332 K CB -0.875 31.707 32.500 0.137 0.000 0.737 332 K HN 0.422 nan 8.250 nan 0.000 0.444 333 F N 2.637 122.581 119.950 -0.009 0.000 2.115 333 F HA -0.226 4.300 4.527 -0.001 0.000 0.300 333 F C 1.905 177.702 175.800 -0.004 0.000 1.092 333 F CA 1.387 59.383 58.000 -0.007 0.000 1.245 333 F CB -0.266 38.611 39.000 -0.205 0.000 0.995 333 F HN -0.115 nan 8.300 nan 0.000 0.481 334 L N -0.135 121.069 121.223 -0.031 0.000 2.109 334 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 334 L C 2.268 179.182 176.870 0.073 0.000 1.086 334 L CA 1.291 56.162 54.840 0.053 0.000 0.760 334 L CB -0.607 41.641 42.059 0.315 0.000 0.910 334 L HN 0.011 nan 8.230 nan 0.000 0.437 335 K N -0.803 119.635 120.400 0.064 0.000 2.360 335 K HA -0.104 4.216 4.320 -0.001 0.000 0.201 335 K C 1.808 178.359 176.600 -0.081 0.000 1.046 335 K CA 0.824 57.110 56.287 -0.002 0.000 0.945 335 K CB -0.233 32.269 32.500 0.002 0.000 0.750 335 K HN 0.352 nan 8.250 nan 0.000 0.464 336 C N 0.549 119.748 119.300 -0.168 0.000 2.696 336 C HA 0.129 4.588 4.460 -0.001 0.000 0.264 336 C C 0.708 175.459 174.990 -0.399 0.000 1.288 336 C CA -0.564 58.333 59.018 -0.202 0.000 1.717 336 C CB -0.276 27.398 27.740 -0.110 0.000 1.893 336 C HN 0.048 nan 8.230 nan 0.000 0.577 337 V N 3.633 123.174 119.914 -0.621 0.000 2.427 337 V HA 0.095 4.214 4.120 -0.001 0.000 0.268 337 V C -0.002 175.515 176.094 -0.962 0.000 1.046 337 V CA 0.136 61.822 62.300 -1.022 0.000 0.970 337 V CB 0.154 30.979 31.823 -1.663 0.000 1.001 337 V HN 0.442 nan 8.190 nan 0.000 0.476 338 N N 5.495 123.737 118.700 -0.764 0.000 2.416 338 N HA -0.012 4.728 4.740 -0.001 0.000 0.291 338 N C 0.628 175.875 175.510 -0.438 0.000 1.257 338 N CA 0.282 53.029 53.050 -0.505 0.000 1.043 338 N CB 0.122 38.333 38.487 -0.459 0.000 1.441 338 N HN 0.754 nan 8.380 nan 0.000 0.490 339 W N 0.542 121.754 121.300 -0.148 0.000 2.465 339 W HA -0.106 4.553 4.660 -0.001 0.000 0.268 339 W C 1.800 178.272 176.519 -0.079 0.000 1.242 339 W CA 0.077 57.364 57.345 -0.097 0.000 1.248 339 W CB 0.099 29.514 29.460 -0.075 0.000 1.118 339 W HN 0.441 nan 8.180 nan 0.000 0.587 340 D N 0.285 120.739 120.400 0.091 0.000 2.264 340 D HA -0.089 4.550 4.640 -0.001 0.000 0.208 340 D C 0.515 176.812 176.300 -0.005 0.000 0.966 340 D CA 0.797 54.817 54.000 0.034 0.000 0.864 340 D CB -0.518 40.283 40.800 0.001 0.000 0.933 340 D HN 0.026 nan 8.370 nan 0.000 0.499 341 L N 1.894 123.085 121.223 -0.054 0.000 2.282 341 L HA 0.277 4.616 4.340 -0.001 0.000 0.287 341 L C -1.482 175.376 176.870 -0.020 0.000 1.075 341 L CA -1.962 52.841 54.840 -0.062 0.000 0.839 341 L CB 1.061 43.042 42.059 -0.130 0.000 1.219 341 L HN -0.251 nan 8.230 nan 0.000 0.434 342 P HA -0.245 nan 4.420 nan 0.000 0.216 342 P C 1.417 178.750 177.300 0.055 0.000 1.154 342 P CA 1.021 64.148 63.100 0.046 0.000 0.865 342 P CB 0.419 32.142 31.700 0.039 0.000 0.789 343 Q N -0.809 119.015 119.800 0.040 0.000 2.311 343 Q HA -0.103 4.237 4.340 -0.001 0.000 0.203 343 Q C 1.965 178.024 176.000 0.099 0.000 0.954 343 Q CA 1.381 57.224 55.803 0.066 0.000 0.885 343 Q CB -0.419 28.351 28.738 0.053 0.000 0.963 343 Q HN 0.285 nan 8.270 nan 0.000 0.471 344 E N -1.491 118.735 120.200 0.044 0.000 2.166 344 E HA 0.074 4.423 4.350 -0.001 0.000 0.192 344 E C 1.680 178.293 176.600 0.021 0.000 0.967 344 E CA 0.569 56.986 56.400 0.027 0.000 0.840 344 E CB 0.012 29.545 29.700 -0.278 0.000 0.795 344 E HN 0.378 nan 8.360 nan 0.000 0.470 345 A N 1.698 124.523 122.820 0.008 0.000 1.865 345 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 345 A C 2.043 179.747 177.584 0.201 0.000 1.191 345 A CA 1.764 53.878 52.037 0.129 0.000 0.623 345 A CB -0.466 18.681 19.000 0.245 0.000 0.826 345 A HN 0.078 nan 8.150 nan 0.000 0.444 346 K N -1.133 119.367 120.400 0.167 0.000 2.020 346 K HA -0.238 4.081 4.320 -0.001 0.000 0.212 346 K C 2.373 179.085 176.600 0.187 0.000 1.050 346 K CA 1.769 58.154 56.287 0.163 0.000 0.929 346 K CB -0.228 32.349 32.500 0.129 0.000 0.714 346 K HN 0.451 nan 8.250 nan 0.000 0.443 347 Q N -0.218 119.711 119.800 0.215 0.000 2.077 347 Q HA -0.175 4.164 4.340 -0.001 0.000 0.206 347 Q C 2.022 178.185 176.000 0.271 0.000 0.989 347 Q CA 1.897 57.851 55.803 0.251 0.000 0.853 347 Q CB -0.316 28.636 28.738 0.356 0.000 0.907 347 Q HN 0.435 nan 8.270 nan 0.000 0.418 348 A N 0.376 123.398 122.820 0.337 0.000 1.930 348 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 348 A C 2.192 179.982 177.584 0.343 0.000 1.175 348 A CA 0.915 53.202 52.037 0.417 0.000 0.627 348 A CB -0.514 18.580 19.000 0.157 0.000 0.815 348 A HN 0.330 nan 8.150 nan 0.000 0.443 349 L N -0.988 120.402 121.223 0.279 0.000 2.109 349 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 349 L C 2.481 179.442 176.870 0.151 0.000 1.086 349 L CA 1.210 56.181 54.840 0.218 0.000 0.760 349 L CB -0.706 41.480 42.059 0.212 0.000 0.910 349 L HN 0.463 nan 8.230 nan 0.000 0.437 350 E N 0.369 120.658 120.200 0.148 0.000 2.085 350 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 350 E C 2.239 178.884 176.600 0.075 0.000 0.994 350 E CA 1.286 57.752 56.400 0.110 0.000 0.801 350 E CB -0.072 29.700 29.700 0.120 0.000 0.743 350 E HN 0.301 nan 8.360 nan 0.000 0.453 351 L N 0.362 121.625 121.223 0.066 0.000 2.095 351 L HA -0.120 4.219 4.340 -0.001 0.000 0.204 351 L C 2.255 179.164 176.870 0.065 0.000 1.080 351 L CA 0.518 55.346 54.840 -0.020 0.000 0.759 351 L CB -0.235 41.740 42.059 -0.140 0.000 0.914 351 L HN 0.166 nan 8.230 nan 0.000 0.439 352 L N -0.263 121.003 121.223 0.072 0.000 2.051 352 L HA -0.183 4.156 4.340 -0.001 0.000 0.214 352 L C 2.182 179.011 176.870 -0.068 0.000 1.076 352 L CA 2.335 57.129 54.840 -0.077 0.000 0.758 352 L CB -1.364 40.617 42.059 -0.130 0.000 0.890 352 L HN 0.247 nan 8.230 nan 0.000 0.433 353 G N -1.288 107.533 108.800 0.036 0.000 2.484 353 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.218 353 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.218 353 G C 1.490 176.450 174.900 0.100 0.000 1.130 353 G CA 0.397 45.556 45.100 0.098 0.000 0.784 353 G HN 0.412 nan 8.290 nan 0.000 0.543 354 K N -0.777 119.663 120.400 0.066 0.000 2.393 354 K HA 0.052 4.371 4.320 -0.001 0.000 0.193 354 K C 0.441 177.049 176.600 0.013 0.000 1.026 354 K CA -0.524 55.775 56.287 0.020 0.000 1.064 354 K CB 0.274 32.749 32.500 -0.041 0.000 0.833 354 K HN 0.283 nan 8.250 nan 0.000 0.521 355 W N 3.371 124.595 121.300 -0.127 0.000 2.158 355 W HA 0.023 4.682 4.660 -0.002 0.000 0.339 355 W C 0.402 176.887 176.519 -0.058 0.000 1.294 355 W CA -0.189 57.069 57.345 -0.146 0.000 1.231 355 W CB 0.391 29.731 29.460 -0.201 0.000 1.143 355 W HN -0.109 nan 8.180 nan 0.000 0.571 356 K N 5.561 125.997 120.400 0.060 0.000 2.491 356 K HA -0.031 4.288 4.320 -0.001 0.000 0.279 356 K C -2.142 174.626 176.600 0.281 0.000 1.026 356 K CA -0.573 55.788 56.287 0.124 0.000 1.070 356 K CB 0.152 32.673 32.500 0.035 0.000 0.887 356 K HN -0.015 nan 8.250 nan 0.000 0.481 357 P HA -0.016 nan 4.420 nan 0.000 0.271 357 P C -0.623 176.779 177.300 0.169 0.000 1.218 357 P CA -0.048 63.184 63.100 0.220 0.000 0.780 357 P CB 0.603 32.369 31.700 0.110 0.000 0.901 358 M N 0.219 119.922 119.600 0.172 0.000 2.288 358 M HA 0.391 4.870 4.480 -0.001 0.000 0.334 358 M C -0.252 176.066 176.300 0.029 0.000 1.150 358 M CA -0.341 55.017 55.300 0.097 0.000 1.118 358 M CB 0.478 33.132 32.600 0.090 0.000 1.501 358 M HN 0.121 nan 8.290 nan 0.000 0.462 359 D N 1.761 122.175 120.400 0.023 0.000 2.390 359 D HA -0.000 4.639 4.640 -0.001 0.000 0.236 359 D C 1.312 177.602 176.300 -0.016 0.000 1.189 359 D CA -0.162 53.843 54.000 0.008 0.000 0.887 359 D CB 1.134 41.944 40.800 0.016 0.000 1.198 359 D HN 0.549 nan 8.370 nan 0.000 0.444 360 V N 1.393 121.302 119.914 -0.009 0.000 2.332 360 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 360 V C 2.481 178.525 176.094 -0.083 0.000 1.055 360 V CA 2.365 64.648 62.300 -0.028 0.000 1.038 360 V CB -0.897 30.955 31.823 0.048 0.000 0.651 360 V HN 0.694 nan 8.190 nan 0.000 0.450 361 E N 0.590 120.748 120.200 -0.069 0.000 2.171 361 E HA -0.292 4.057 4.350 -0.001 0.000 0.197 361 E C 1.470 178.006 176.600 -0.107 0.000 0.997 361 E CA 2.009 58.339 56.400 -0.116 0.000 0.810 361 E CB -0.384 29.295 29.700 -0.035 0.000 0.738 361 E HN 0.645 nan 8.360 nan 0.000 0.467 362 D N 0.773 121.130 120.400 -0.071 0.000 2.271 362 D HA -0.067 4.572 4.640 -0.001 0.000 0.206 362 D C 2.215 178.463 176.300 -0.088 0.000 0.967 362 D CA 1.221 55.183 54.000 -0.064 0.000 0.867 362 D CB 0.041 40.819 40.800 -0.037 0.000 0.960 362 D HN 0.347 nan 8.370 nan 0.000 0.509 363 S N 1.264 116.907 115.700 -0.095 0.000 2.400 363 S HA -0.139 4.330 4.470 -0.001 0.000 0.232 363 S C 2.264 176.791 174.600 -0.123 0.000 1.025 363 S CA 0.558 58.690 58.200 -0.113 0.000 0.993 363 S CB -0.795 62.325 63.200 -0.135 0.000 0.808 363 S HN 0.218 nan 8.310 nan 0.000 0.478 364 L N 1.528 122.676 121.223 -0.126 0.000 2.079 364 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 364 L C 3.014 179.848 176.870 -0.060 0.000 1.081 364 L CA 2.084 56.861 54.840 -0.107 0.000 0.752 364 L CB -0.685 41.273 42.059 -0.169 0.000 0.896 364 L HN 0.526 nan 8.230 nan 0.000 0.433 365 E N 0.836 120.995 120.200 -0.068 0.000 2.077 365 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 365 E C 2.214 178.742 176.600 -0.121 0.000 0.989 365 E CA 1.100 57.483 56.400 -0.029 0.000 0.800 365 E CB -0.100 29.591 29.700 -0.015 0.000 0.746 365 E HN 0.504 nan 8.360 nan 0.000 0.452 366 L N 0.629 121.639 121.223 -0.355 0.000 2.456 366 L HA -0.067 4.272 4.340 -0.001 0.000 0.224 366 L C 1.921 178.629 176.870 -0.270 0.000 1.148 366 L CA 0.311 54.716 54.840 -0.725 0.000 0.825 366 L CB -0.065 41.678 42.059 -0.526 0.000 0.937 366 L HN 0.255 nan 8.230 nan 0.000 0.450 367 L N -1.071 120.109 121.223 -0.072 0.000 2.607 367 L HA 0.103 4.442 4.340 -0.001 0.000 0.228 367 L C 1.498 178.462 176.870 0.157 0.000 1.123 367 L CA -0.288 54.585 54.840 0.055 0.000 0.890 367 L CB 0.068 42.158 42.059 0.052 0.000 1.103 367 L HN 0.246 nan 8.230 nan 0.000 0.468 368 S N -1.086 114.697 115.700 0.138 0.000 2.617 368 S HA 0.020 4.490 4.470 -0.001 0.000 0.259 368 S C 1.504 175.988 174.600 -0.193 0.000 1.301 368 S CA -0.024 58.216 58.200 0.067 0.000 0.984 368 S CB 1.141 64.453 63.200 0.187 0.000 0.954 368 S HN 0.267 nan 8.310 nan 0.000 0.572 369 S N -0.389 114.822 115.700 -0.815 0.000 2.447 369 S HA -0.137 4.332 4.470 -0.001 0.000 0.233 369 S C 1.269 175.562 174.600 -0.512 0.000 1.006 369 S CA 0.682 58.250 58.200 -1.054 0.000 0.957 369 S CB -1.012 61.400 63.200 -1.313 0.000 0.773 369 S HN 0.822 nan 8.310 nan 0.000 0.507 370 H N -0.124 118.800 119.070 -0.243 0.000 2.563 370 H HA 0.162 4.717 4.556 -0.001 0.000 0.272 370 H C -0.679 174.341 175.328 -0.513 0.000 1.005 370 H CA 0.558 56.410 56.048 -0.327 0.000 1.171 370 H CB -0.186 29.358 29.762 -0.363 0.000 1.351 370 H HN 0.542 nan 8.280 nan 0.000 0.602 371 Y N 0.383 120.645 120.300 -0.064 0.000 2.326 371 Y HA 0.123 4.672 4.550 -0.001 0.000 0.329 371 Y C 1.111 176.930 175.900 -0.137 0.000 0.973 371 Y CA -0.663 57.382 58.100 -0.092 0.000 1.162 371 Y CB 1.754 40.185 38.460 -0.049 0.000 1.147 371 Y HN -0.046 nan 8.280 nan 0.000 0.456 372 T N -2.037 112.459 114.554 -0.096 0.000 3.010 372 T HA 0.067 4.417 4.350 -0.001 0.000 0.257 372 T C 0.327 174.928 174.700 -0.166 0.000 1.020 372 T CA -0.276 61.753 62.100 -0.118 0.000 0.938 372 T CB 0.017 68.795 68.868 -0.149 0.000 1.049 372 T HN 0.483 nan 8.240 nan 0.000 0.522 373 N N 2.949 121.489 118.700 -0.266 0.000 2.438 373 N HA 0.100 4.839 4.740 -0.001 0.000 0.267 373 N C -1.830 173.595 175.510 -0.142 0.000 1.222 373 N CA -1.228 51.635 53.050 -0.313 0.000 0.930 373 N CB 1.631 39.762 38.487 -0.594 0.000 1.083 373 N HN 0.040 nan 8.380 nan 0.000 0.476 374 P HA -0.134 nan 4.420 nan 0.000 0.215 374 P C 1.067 178.361 177.300 -0.011 0.000 1.163 374 P CA 1.901 64.978 63.100 -0.037 0.000 0.894 374 P CB 0.100 31.784 31.700 -0.026 0.000 0.791 375 T N -1.016 113.534 114.554 -0.007 0.000 2.759 375 T HA -0.116 4.233 4.350 -0.001 0.000 0.269 375 T C 1.856 176.593 174.700 0.061 0.000 1.042 375 T CA 1.245 63.368 62.100 0.039 0.000 1.140 375 T CB -1.145 67.757 68.868 0.057 0.000 0.864 375 T HN -0.096 nan 8.240 nan 0.000 0.455 376 V N 1.561 121.486 119.914 0.019 0.000 2.270 376 V HA -0.157 3.962 4.120 -0.001 0.000 0.245 376 V C 2.706 178.825 176.094 0.042 0.000 1.043 376 V CA 1.592 63.912 62.300 0.034 0.000 1.014 376 V CB -0.520 31.310 31.823 0.011 0.000 0.645 376 V HN 0.395 nan 8.190 nan 0.000 0.447 377 R N -0.224 120.282 120.500 0.009 0.000 2.105 377 R HA -0.154 4.185 4.340 -0.001 0.000 0.239 377 R C 2.476 178.779 176.300 0.005 0.000 1.135 377 R CA 1.495 57.597 56.100 0.003 0.000 0.967 377 R CB -0.380 29.928 30.300 0.014 0.000 0.861 377 R HN 0.497 nan 8.270 nan 0.000 0.442 378 R N -0.484 120.031 120.500 0.024 0.000 2.075 378 R HA -0.153 4.186 4.340 -0.001 0.000 0.232 378 R C 2.148 178.453 176.300 0.008 0.000 1.126 378 R CA 1.397 57.503 56.100 0.011 0.000 0.963 378 R CB -0.480 29.837 30.300 0.028 0.000 0.858 378 R HN 0.262 nan 8.270 nan 0.000 0.435 379 Y N 1.526 121.794 120.300 -0.053 0.000 2.151 379 Y HA -0.326 4.223 4.550 -0.001 0.000 0.284 379 Y C 2.289 178.130 175.900 -0.099 0.000 1.166 379 Y CA 1.666 59.730 58.100 -0.060 0.000 1.163 379 Y CB -0.293 38.142 38.460 -0.041 0.000 0.974 379 Y HN 0.076 nan 8.280 nan 0.000 0.511 380 A N -0.818 121.978 122.820 -0.039 0.000 1.898 380 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 380 A C 2.343 179.780 177.584 -0.245 0.000 1.181 380 A CA 1.803 53.751 52.037 -0.147 0.000 0.620 380 A CB -1.288 17.656 19.000 -0.094 0.000 0.819 380 A HN 0.345 nan 8.150 nan 0.000 0.442 381 V N 0.021 119.797 119.914 -0.230 0.000 2.287 381 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 381 V C 3.080 178.898 176.094 -0.461 0.000 1.053 381 V CA 1.980 64.052 62.300 -0.380 0.000 1.027 381 V CB -1.284 30.377 31.823 -0.269 0.000 0.646 381 V HN 0.624 nan 8.190 nan 0.000 0.447 382 A N -0.067 122.552 122.820 -0.335 0.000 1.917 382 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 382 A C 2.315 179.685 177.584 -0.356 0.000 1.182 382 A CA 1.831 53.679 52.037 -0.314 0.000 0.633 382 A CB -0.474 18.357 19.000 -0.282 0.000 0.819 382 A HN 0.454 nan 8.150 nan 0.000 0.448 383 R N -0.797 119.441 120.500 -0.438 0.000 2.189 383 R HA 0.120 4.459 4.340 -0.001 0.000 0.218 383 R C 1.956 178.109 176.300 -0.246 0.000 1.074 383 R CA 0.563 56.451 56.100 -0.352 0.000 0.991 383 R CB -0.631 29.431 30.300 -0.397 0.000 0.883 383 R HN 0.567 nan 8.270 nan 0.000 0.457 384 L N 0.488 121.523 121.223 -0.314 0.000 2.156 384 L HA -0.040 4.299 4.340 -0.001 0.000 0.208 384 L C 2.099 178.836 176.870 -0.221 0.000 1.095 384 L CA 0.840 55.521 54.840 -0.265 0.000 0.770 384 L CB -0.198 41.612 42.059 -0.414 0.000 0.914 384 L HN 0.074 nan 8.230 nan 0.000 0.439 385 R N -0.054 120.228 120.500 -0.363 0.000 2.417 385 R HA -0.155 4.185 4.340 -0.001 0.000 0.220 385 R C 1.285 177.602 176.300 0.029 0.000 1.128 385 R CA 0.502 56.568 56.100 -0.058 0.000 1.048 385 R CB -0.018 30.243 30.300 -0.065 0.000 0.835 385 R HN 0.473 nan 8.270 nan 0.000 0.483 386 Q N -0.996 118.800 119.800 -0.007 0.000 2.352 386 Q HA 0.215 4.554 4.340 -0.001 0.000 0.212 386 Q C 0.267 176.294 176.000 0.046 0.000 0.888 386 Q CA 0.148 55.958 55.803 0.011 0.000 0.934 386 Q CB 0.928 29.654 28.738 -0.020 0.000 1.093 386 Q HN 0.166 nan 8.270 nan 0.000 0.523 387 A N 2.817 125.686 122.820 0.083 0.000 2.363 387 A HA 0.312 4.631 4.320 -0.001 0.000 0.270 387 A C 0.096 177.727 177.584 0.077 0.000 1.121 387 A CA -0.607 51.489 52.037 0.099 0.000 0.800 387 A CB 0.258 19.358 19.000 0.166 0.000 1.052 387 A HN 0.173 nan 8.150 nan 0.000 0.493 388 D N 1.444 121.866 120.400 0.037 0.000 2.371 388 D HA 0.020 4.659 4.640 -0.001 0.000 0.242 388 D C -0.089 176.206 176.300 -0.008 0.000 1.218 388 D CA -0.371 53.639 54.000 0.016 0.000 0.945 388 D CB 0.404 41.205 40.800 0.002 0.000 1.137 388 D HN 0.397 nan 8.370 nan 0.000 0.464 389 D N -0.332 120.058 120.400 -0.016 0.000 2.218 389 D HA -0.134 4.505 4.640 -0.001 0.000 0.204 389 D C 1.615 177.873 176.300 -0.070 0.000 0.976 389 D CA 0.865 54.844 54.000 -0.035 0.000 0.853 389 D CB 0.081 40.866 40.800 -0.026 0.000 0.939 389 D HN 0.525 nan 8.370 nan 0.000 0.481 390 E N 0.409 120.563 120.200 -0.076 0.000 2.017 390 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 390 E C 1.492 177.973 176.600 -0.198 0.000 0.997 390 E CA 0.984 57.318 56.400 -0.110 0.000 0.804 390 E CB 0.085 29.733 29.700 -0.087 0.000 0.757 390 E HN 0.220 nan 8.360 nan 0.000 0.448 391 D N 0.634 120.903 120.400 -0.218 0.000 2.144 391 D HA -0.154 4.485 4.640 -0.001 0.000 0.199 391 D C 1.980 177.863 176.300 -0.696 0.000 0.984 391 D CA 0.523 54.266 54.000 -0.429 0.000 0.834 391 D CB -0.270 40.394 40.800 -0.226 0.000 0.955 391 D HN 0.062 nan 8.370 nan 0.000 0.465 392 L N 0.545 121.589 121.223 -0.297 0.000 2.127 392 L HA -0.125 4.214 4.340 -0.001 0.000 0.211 392 L C 2.005 178.768 176.870 -0.179 0.000 1.089 392 L CA 1.075 55.829 54.840 -0.144 0.000 0.757 392 L CB -0.414 41.656 42.059 0.018 0.000 0.899 392 L HN 0.029 nan 8.230 nan 0.000 0.434 393 L N -0.839 120.261 121.223 -0.205 0.000 2.156 393 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 393 L C 2.240 178.986 176.870 -0.207 0.000 1.095 393 L CA 1.665 56.406 54.840 -0.165 0.000 0.770 393 L CB -0.527 41.437 42.059 -0.159 0.000 0.914 393 L HN 0.335 nan 8.230 nan 0.000 0.439 394 M N -2.005 117.395 119.600 -0.334 0.000 2.358 394 M HA -0.167 4.312 4.480 -0.001 0.000 0.264 394 M C 1.347 177.593 176.300 -0.091 0.000 1.064 394 M CA 1.423 56.557 55.300 -0.277 0.000 1.093 394 M CB -0.548 31.844 32.600 -0.348 0.000 1.401 394 M HN 0.177 nan 8.290 nan 0.000 0.440 395 Y N -0.468 119.811 120.300 -0.036 0.000 2.478 395 Y HA 0.137 4.686 4.550 -0.001 0.000 0.261 395 Y C 1.964 177.856 175.900 -0.014 0.000 1.127 395 Y CA -0.565 57.518 58.100 -0.027 0.000 1.288 395 Y CB -0.860 37.601 38.460 0.003 0.000 1.084 395 Y HN 0.076 nan 8.280 nan 0.000 0.530 396 L N 0.435 121.735 121.223 0.128 0.000 1.990 396 L HA -0.227 4.113 4.340 -0.001 0.000 0.213 396 L C 2.302 179.223 176.870 0.084 0.000 1.072 396 L CA 1.518 56.453 54.840 0.159 0.000 0.755 396 L CB -1.142 41.058 42.059 0.234 0.000 0.889 396 L HN 0.262 nan 8.230 nan 0.000 0.432 397 L N -0.722 120.433 121.223 -0.114 0.000 2.051 397 L HA -0.291 4.048 4.340 -0.001 0.000 0.214 397 L C 2.425 179.156 176.870 -0.231 0.000 1.076 397 L CA 1.956 56.499 54.840 -0.494 0.000 0.758 397 L CB -0.809 40.902 42.059 -0.580 0.000 0.890 397 L HN 0.410 nan 8.230 nan 0.000 0.433 398 Q N -0.798 118.936 119.800 -0.110 0.000 2.049 398 Q HA -0.062 4.277 4.340 -0.001 0.000 0.198 398 Q C 2.266 178.274 176.000 0.013 0.000 0.971 398 Q CA 1.588 57.359 55.803 -0.054 0.000 0.833 398 Q CB -0.462 28.251 28.738 -0.042 0.000 0.896 398 Q HN 0.486 nan 8.270 nan 0.000 0.434 399 L N -0.181 121.075 121.223 0.055 0.000 2.089 399 L HA -0.240 4.099 4.340 -0.001 0.000 0.213 399 L C 2.075 178.997 176.870 0.087 0.000 1.079 399 L CA 0.991 55.888 54.840 0.094 0.000 0.758 399 L CB -0.555 41.588 42.059 0.141 0.000 0.891 399 L HN 0.161 nan 8.230 nan 0.000 0.433 400 V N -1.008 118.947 119.914 0.070 0.000 2.323 400 V HA -0.227 3.892 4.120 -0.001 0.000 0.244 400 V C 2.493 178.666 176.094 0.132 0.000 1.041 400 V CA 1.304 63.669 62.300 0.109 0.000 1.025 400 V CB -0.394 31.488 31.823 0.097 0.000 0.656 400 V HN 0.446 nan 8.190 nan 0.000 0.451 401 Q N 0.240 120.063 119.800 0.038 0.000 2.135 401 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 401 Q C 2.377 178.345 176.000 -0.053 0.000 0.981 401 Q CA 1.913 57.728 55.803 0.020 0.000 0.856 401 Q CB -0.920 27.806 28.738 -0.020 0.000 0.902 401 Q HN 0.647 nan 8.270 nan 0.000 0.425 402 A N 0.728 123.554 122.820 0.010 0.000 2.076 402 A HA -0.129 4.190 4.320 -0.001 0.000 0.220 402 A C 2.194 179.761 177.584 -0.028 0.000 1.160 402 A CA 0.849 52.910 52.037 0.041 0.000 0.653 402 A CB -0.695 18.389 19.000 0.140 0.000 0.801 402 A HN 0.349 nan 8.150 nan 0.000 0.455 403 L N -0.856 120.348 121.223 -0.032 0.000 2.127 403 L HA -0.241 4.098 4.340 -0.001 0.000 0.211 403 L C 2.443 179.229 176.870 -0.141 0.000 1.089 403 L CA 1.668 56.449 54.840 -0.098 0.000 0.757 403 L CB -0.473 41.468 42.059 -0.197 0.000 0.899 403 L HN 0.374 nan 8.230 nan 0.000 0.434 404 K N -0.353 119.898 120.400 -0.248 0.000 2.160 404 K HA -0.202 4.117 4.320 -0.001 0.000 0.206 404 K C 1.263 177.844 176.600 -0.032 0.000 1.047 404 K CA 1.572 57.748 56.287 -0.184 0.000 0.930 404 K CB -0.154 32.084 32.500 -0.437 0.000 0.720 404 K HN 0.312 nan 8.250 nan 0.000 0.450 405 Y N 0.920 121.298 120.300 0.130 0.000 2.493 405 Y HA 0.208 4.757 4.550 -0.001 0.000 0.275 405 Y C 0.483 176.416 175.900 0.055 0.000 1.183 405 Y CA -0.317 57.816 58.100 0.054 0.000 1.258 405 Y CB -0.114 38.365 38.460 0.033 0.000 1.108 405 Y HN -0.114 nan 8.280 nan 0.000 0.521 406 E N 0.709 121.047 120.200 0.229 0.000 2.292 406 E HA 0.076 4.425 4.350 -0.001 0.000 0.258 406 E C -0.343 176.378 176.600 0.202 0.000 1.115 406 E CA -0.681 55.827 56.400 0.180 0.000 0.929 406 E CB 0.785 30.569 29.700 0.141 0.000 1.161 406 E HN 0.065 nan 8.360 nan 0.000 0.453 407 N N 1.334 120.118 118.700 0.141 0.000 2.442 407 N HA -0.012 4.727 4.740 -0.001 0.000 0.265 407 N C 0.287 175.961 175.510 0.272 0.000 1.138 407 N CA 0.101 53.222 53.050 0.119 0.000 0.956 407 N CB 0.200 38.719 38.487 0.054 0.000 1.067 407 N HN 0.218 nan 8.380 nan 0.000 0.474 408 F N 1.884 121.808 119.950 -0.043 0.000 2.149 408 F HA 0.001 4.527 4.527 -0.001 0.000 0.294 408 F C 1.934 177.709 175.800 -0.040 0.000 1.095 408 F CA 0.454 58.420 58.000 -0.057 0.000 1.276 408 F CB -0.457 38.507 39.000 -0.060 0.000 1.023 408 F HN 0.503 nan 8.300 nan 0.000 0.480 409 D N 0.400 120.902 120.400 0.170 0.000 2.149 409 D HA -0.189 4.450 4.640 -0.001 0.000 0.198 409 D C 1.535 177.869 176.300 0.057 0.000 0.990 409 D CA 1.576 55.626 54.000 0.084 0.000 0.839 409 D CB -0.312 40.522 40.800 0.057 0.000 0.948 409 D HN 0.246 nan 8.370 nan 0.000 0.460 410 D N 0.922 121.358 120.400 0.061 0.000 2.092 410 D HA -0.116 4.523 4.640 -0.001 0.000 0.193 410 D C 2.275 178.593 176.300 0.030 0.000 0.994 410 D CA 0.489 54.515 54.000 0.043 0.000 0.828 410 D CB -0.421 40.407 40.800 0.046 0.000 0.963 410 D HN 0.266 nan 8.370 nan 0.000 0.450 411 I N 0.460 121.045 120.570 0.025 0.000 2.226 411 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 411 I C 2.368 178.471 176.117 -0.023 0.000 1.100 411 I CA 1.067 62.357 61.300 -0.017 0.000 1.374 411 I CB -0.122 37.828 38.000 -0.084 0.000 1.057 411 I HN 0.004 nan 8.210 nan 0.000 0.413 412 K N 1.108 121.500 120.400 -0.014 0.000 2.026 412 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 412 K C 1.708 178.310 176.600 0.002 0.000 1.048 412 K CA 1.761 58.041 56.287 -0.011 0.000 0.929 412 K CB -0.070 32.431 32.500 0.002 0.000 0.713 412 K HN 0.222 nan 8.250 nan 0.000 0.439 413 N N 0.420 119.127 118.700 0.012 0.000 2.512 413 N HA -0.058 4.681 4.740 -0.001 0.000 0.183 413 N C 1.521 177.039 175.510 0.013 0.000 1.073 413 N CA 1.057 54.116 53.050 0.014 0.000 0.911 413 N CB -0.182 38.316 38.487 0.018 0.000 0.964 413 N HN 0.445 nan 8.380 nan 0.000 0.447 414 G N 0.252 109.059 108.800 0.012 0.000 2.625 414 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.214 414 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.214 414 G C 0.505 175.413 174.900 0.013 0.000 1.132 414 G CA 0.003 45.112 45.100 0.014 0.000 0.782 414 G HN 0.201 nan 8.290 nan 0.000 0.538 415 L N 0.141 121.369 121.223 0.009 0.000 2.349 415 L HA 0.272 4.611 4.340 -0.001 0.000 0.275 415 L C 1.586 178.460 176.870 0.008 0.000 1.115 415 L CA -0.712 54.132 54.840 0.007 0.000 0.820 415 L CB 1.441 43.501 42.059 0.003 0.000 1.135 415 L HN 0.038 nan 8.230 nan 0.000 0.445 416 E N 2.612 122.816 120.200 0.007 0.000 2.068 416 E HA -0.147 4.203 4.350 -0.001 0.000 0.207 416 E C -1.012 175.592 176.600 0.006 0.000 1.032 416 E CA 0.990 57.394 56.400 0.006 0.000 0.839 416 E CB -0.899 28.803 29.700 0.004 0.000 0.758 416 E HN 0.566 nan 8.360 nan 0.000 0.457 474 D N 0.975 121.410 120.400 0.058 0.000 2.487 474 D HA 0.199 4.838 4.640 -0.001 0.000 0.262 474 D C 0.837 177.194 176.300 0.095 0.000 1.130 474 D CA -0.705 53.327 54.000 0.054 0.000 1.038 474 D CB 0.664 41.493 40.800 0.048 0.000 1.142 474 D HN 0.399 nan 8.370 nan 0.000 0.575 475 L N 0.246 121.520 121.223 0.086 0.000 2.012 475 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 475 L C 2.280 179.233 176.870 0.139 0.000 1.073 475 L CA 1.758 56.680 54.840 0.136 0.000 0.748 475 L CB -0.702 41.415 42.059 0.098 0.000 0.891 475 L HN 0.776 nan 8.230 nan 0.000 0.431 476 C N -0.979 118.361 119.300 0.067 0.000 2.432 476 C HA -0.177 4.283 4.460 -0.001 0.000 0.277 476 C C 2.751 177.753 174.990 0.021 0.000 1.249 476 C CA 1.642 60.671 59.018 0.019 0.000 1.725 476 C CB -1.094 26.640 27.740 -0.010 0.000 2.028 476 C HN 0.693 nan 8.230 nan 0.000 0.477 477 T N 0.487 115.075 114.554 0.056 0.000 2.777 477 T HA -0.130 4.220 4.350 -0.001 0.000 0.266 477 T C 1.411 176.155 174.700 0.074 0.000 1.040 477 T CA 1.761 63.896 62.100 0.058 0.000 1.141 477 T CB -0.531 68.379 68.868 0.071 0.000 0.868 477 T HN 0.649 nan 8.240 nan 0.000 0.444 478 F N 2.201 122.142 119.950 -0.015 0.000 2.060 478 F HA 0.013 4.539 4.527 -0.001 0.000 0.295 478 F C 1.915 177.700 175.800 -0.026 0.000 1.120 478 F CA 1.014 59.005 58.000 -0.014 0.000 1.205 478 F CB -0.767 38.227 39.000 -0.010 0.000 0.986 478 F HN 0.009 nan 8.300 nan 0.000 0.470 479 L N 0.271 121.326 121.223 -0.279 0.000 2.013 479 L HA -0.284 4.055 4.340 -0.001 0.000 0.212 479 L C 2.595 179.238 176.870 -0.378 0.000 1.073 479 L CA 1.902 56.500 54.840 -0.403 0.000 0.753 479 L CB -0.940 41.016 42.059 -0.171 0.000 0.890 479 L HN 0.237 nan 8.230 nan 0.000 0.432 480 I N -0.805 119.604 120.570 -0.269 0.000 2.127 480 I HA -0.353 3.816 4.170 -0.001 0.000 0.241 480 I C 2.904 178.961 176.117 -0.101 0.000 1.075 480 I CA 1.594 62.766 61.300 -0.215 0.000 1.334 480 I CB -0.404 37.566 38.000 -0.050 0.000 1.040 480 I HN 0.251 nan 8.210 nan 0.000 0.405 481 S N 0.570 116.209 115.700 -0.100 0.000 2.365 481 S HA -0.225 4.244 4.470 -0.001 0.000 0.225 481 S C 2.268 176.796 174.600 -0.120 0.000 1.039 481 S CA 1.488 59.646 58.200 -0.070 0.000 1.033 481 S CB -0.165 63.011 63.200 -0.041 0.000 0.887 481 S HN 0.265 nan 8.310 nan 0.000 0.447 482 R N 0.708 121.045 120.500 -0.272 0.000 2.090 482 R HA 0.154 4.493 4.340 -0.001 0.000 0.228 482 R C 2.577 178.792 176.300 -0.142 0.000 1.110 482 R CA 1.118 57.068 56.100 -0.250 0.000 0.973 482 R CB -1.282 28.745 30.300 -0.455 0.000 0.869 482 R HN 0.530 nan 8.270 nan 0.000 0.440 483 A N 0.446 123.178 122.820 -0.147 0.000 1.940 483 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 483 A C 2.522 180.172 177.584 0.109 0.000 1.176 483 A CA 1.600 53.623 52.037 -0.023 0.000 0.631 483 A CB -0.828 18.080 19.000 -0.152 0.000 0.814 483 A HN 0.387 nan 8.150 nan 0.000 0.446 484 C N -1.038 118.325 119.300 0.104 0.000 2.435 484 C HA 0.006 4.465 4.460 -0.001 0.000 0.279 484 C C 2.440 177.449 174.990 0.031 0.000 1.321 484 C CA 1.237 60.309 59.018 0.089 0.000 1.752 484 C CB -0.984 26.799 27.740 0.070 0.000 1.959 484 C HN 0.585 nan 8.230 nan 0.000 0.500 485 K N 0.365 120.769 120.400 0.007 0.000 2.444 485 K HA 0.072 4.391 4.320 -0.001 0.000 0.193 485 K C 0.272 176.869 176.600 -0.005 0.000 1.024 485 K CA 0.266 56.550 56.287 -0.004 0.000 1.077 485 K CB 0.065 32.558 32.500 -0.012 0.000 0.833 485 K HN 0.397 nan 8.250 nan 0.000 0.517 486 N N -0.369 118.332 118.700 0.001 0.000 2.503 486 N HA -0.009 4.730 4.740 -0.001 0.000 0.287 486 N C 0.034 175.555 175.510 0.017 0.000 1.096 486 N CA -0.033 53.018 53.050 0.002 0.000 0.936 486 N CB 1.776 40.258 38.487 -0.009 0.000 1.570 486 N HN -0.058 nan 8.380 nan 0.000 0.504 487 S N 1.692 117.398 115.700 0.010 0.000 2.436 487 S HA -0.055 4.414 4.470 -0.001 0.000 0.228 487 S C 1.413 176.023 174.600 0.017 0.000 1.014 487 S CA 1.241 59.444 58.200 0.006 0.000 0.950 487 S CB -0.176 63.012 63.200 -0.021 0.000 0.784 487 S HN 0.536 nan 8.310 nan 0.000 0.504 488 T N 3.072 117.646 114.554 0.033 0.000 2.708 488 T HA 0.096 4.445 4.350 -0.001 0.000 0.266 488 T C 1.689 176.482 174.700 0.154 0.000 1.037 488 T CA 1.368 63.520 62.100 0.086 0.000 1.146 488 T CB -0.566 68.367 68.868 0.107 0.000 0.865 488 T HN 0.262 nan 8.240 nan 0.000 0.435 489 L N 0.655 121.938 121.223 0.101 0.000 2.012 489 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 489 L C 2.984 179.906 176.870 0.087 0.000 1.073 489 L CA 1.405 56.295 54.840 0.083 0.000 0.748 489 L CB -0.620 41.439 42.059 0.000 0.000 0.891 489 L HN 0.274 nan 8.230 nan 0.000 0.431 490 A N -0.171 122.711 122.820 0.104 0.000 1.917 490 A HA -0.312 4.007 4.320 -0.001 0.000 0.219 490 A C 1.982 179.685 177.584 0.199 0.000 1.182 490 A CA 2.474 54.650 52.037 0.231 0.000 0.633 490 A CB -0.828 18.297 19.000 0.207 0.000 0.819 490 A HN 0.528 nan 8.150 nan 0.000 0.448 491 N N -1.841 116.899 118.700 0.066 0.000 2.080 491 N HA -0.137 4.602 4.740 -0.001 0.000 0.189 491 N C 1.573 177.081 175.510 -0.004 0.000 1.036 491 N CA 1.757 54.796 53.050 -0.018 0.000 0.846 491 N CB -0.361 38.039 38.487 -0.144 0.000 1.015 491 N HN 0.509 nan 8.380 nan 0.000 0.423 492 Y N 0.248 120.536 120.300 -0.021 0.000 2.181 492 Y HA -0.103 4.446 4.550 -0.001 0.000 0.288 492 Y C 2.019 177.657 175.900 -0.437 0.000 1.146 492 Y CA 0.760 58.657 58.100 -0.337 0.000 1.164 492 Y CB -0.676 37.532 38.460 -0.420 0.000 0.982 492 Y HN 0.135 nan 8.280 nan 0.000 0.515 493 L N -0.680 120.529 121.223 -0.025 0.000 2.043 493 L HA -0.268 4.071 4.340 -0.001 0.000 0.212 493 L C 2.226 179.111 176.870 0.027 0.000 1.075 493 L CA 1.830 56.646 54.840 -0.039 0.000 0.752 493 L CB -1.161 40.760 42.059 -0.230 0.000 0.891 493 L HN 0.368 nan 8.230 nan 0.000 0.432 494 Y N -1.449 118.870 120.300 0.032 0.000 2.133 494 Y HA -0.250 4.299 4.550 -0.001 0.000 0.287 494 Y C 2.141 177.981 175.900 -0.100 0.000 1.134 494 Y CA 1.870 59.972 58.100 0.003 0.000 1.133 494 Y CB -0.754 37.614 38.460 -0.154 0.000 0.987 494 Y HN 0.215 nan 8.280 nan 0.000 0.502 495 W N -1.036 120.284 121.300 0.032 0.000 2.358 495 W HA -0.250 4.409 4.660 -0.001 0.000 0.303 495 W C 2.106 178.629 176.519 0.006 0.000 1.208 495 W CA 1.170 58.500 57.345 -0.025 0.000 1.274 495 W CB -0.649 28.831 29.460 0.033 0.000 1.138 495 W HN 0.121 nan 8.180 nan 0.000 0.515 496 Y N -0.516 119.909 120.300 0.209 0.000 2.224 496 Y HA -0.171 4.378 4.550 -0.001 0.000 0.289 496 Y C 2.304 178.169 175.900 -0.058 0.000 1.146 496 Y CA 0.465 58.614 58.100 0.080 0.000 1.182 496 Y CB -1.486 37.018 38.460 0.072 0.000 0.983 496 Y HN -0.207 nan 8.280 nan 0.000 0.524 497 V N -0.585 119.361 119.914 0.053 0.000 2.453 497 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 497 V C 2.352 178.349 176.094 -0.161 0.000 1.048 497 V CA 0.890 63.146 62.300 -0.074 0.000 1.049 497 V CB -0.498 31.305 31.823 -0.034 0.000 0.672 497 V HN 0.249 nan 8.190 nan 0.000 0.457 498 I N 0.077 120.504 120.570 -0.238 0.000 2.226 498 I HA -0.171 3.998 4.170 -0.001 0.000 0.245 498 I C 2.437 178.527 176.117 -0.045 0.000 1.100 498 I CA 1.585 62.745 61.300 -0.232 0.000 1.374 498 I CB -0.733 37.056 38.000 -0.353 0.000 1.057 498 I HN 0.152 nan 8.210 nan 0.000 0.413 499 V N 0.642 120.573 119.914 0.028 0.000 2.295 499 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 499 V C 2.524 178.574 176.094 -0.074 0.000 1.049 499 V CA 1.496 63.808 62.300 0.019 0.000 1.024 499 V CB -0.628 31.230 31.823 0.059 0.000 0.648 499 V HN 0.317 nan 8.190 nan 0.000 0.447 500 E N -0.263 119.821 120.200 -0.193 0.000 2.070 500 E HA -0.252 4.097 4.350 -0.001 0.000 0.197 500 E C 2.273 178.772 176.600 -0.168 0.000 1.004 500 E CA 1.854 58.030 56.400 -0.374 0.000 0.805 500 E CB -0.885 28.192 29.700 -1.038 0.000 0.744 500 E HN 0.642 nan 8.360 nan 0.000 0.451 501 C N 0.979 120.213 119.300 -0.110 0.000 2.422 501 C HA -0.082 4.377 4.460 -0.001 0.000 0.279 501 C C 1.834 176.925 174.990 0.168 0.000 1.305 501 C CA 0.429 59.448 59.018 0.002 0.000 1.757 501 C CB -0.687 27.024 27.740 -0.049 0.000 1.962 501 C HN 0.396 nan 8.230 nan 0.000 0.499 502 E N 0.293 120.542 120.200 0.080 0.000 2.419 502 E HA 0.004 4.353 4.350 -0.001 0.000 0.190 502 E C -0.160 176.462 176.600 0.036 0.000 1.040 502 E CA 0.022 56.469 56.400 0.078 0.000 0.900 502 E CB -0.148 29.586 29.700 0.058 0.000 1.054 502 E HN 0.516 nan 8.360 nan 0.000 0.462 503 D N 1.588 122.011 120.400 0.039 0.000 2.483 503 D HA 0.026 4.665 4.640 -0.001 0.000 0.220 503 D C 0.946 177.233 176.300 -0.022 0.000 1.173 503 D CA 0.009 54.010 54.000 0.000 0.000 0.964 503 D CB 0.514 41.309 40.800 -0.008 0.000 1.046 503 D HN -0.014 nan 8.370 nan 0.000 0.517 504 Q N 1.343 121.119 119.800 -0.039 0.000 2.197 504 Q HA -0.216 4.123 4.340 -0.001 0.000 0.211 504 Q C 1.297 177.260 176.000 -0.061 0.000 0.993 504 Q CA 1.547 57.311 55.803 -0.064 0.000 0.883 504 Q CB 0.194 28.910 28.738 -0.038 0.000 0.916 504 Q HN 0.542 nan 8.270 nan 0.000 0.418 505 D N -1.002 119.377 120.400 -0.035 0.000 2.097 505 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 505 D C 1.657 177.950 176.300 -0.012 0.000 0.989 505 D CA 1.689 55.676 54.000 -0.021 0.000 0.827 505 D CB 0.141 40.933 40.800 -0.013 0.000 0.966 505 D HN 0.276 nan 8.370 nan 0.000 0.456 506 T N 0.723 115.278 114.554 0.001 0.000 2.777 506 T HA -0.157 4.192 4.350 -0.001 0.000 0.266 506 T C 2.032 176.732 174.700 -0.000 0.000 1.040 506 T CA 1.018 63.141 62.100 0.039 0.000 1.141 506 T CB -0.237 68.697 68.868 0.109 0.000 0.868 506 T HN 0.227 nan 8.240 nan 0.000 0.444 507 Q N 0.836 120.558 119.800 -0.129 0.000 2.014 507 Q HA -0.173 4.166 4.340 -0.001 0.000 0.207 507 Q C 2.706 178.639 176.000 -0.113 0.000 0.993 507 Q CA 1.636 57.264 55.803 -0.291 0.000 0.850 507 Q CB -0.180 28.289 28.738 -0.449 0.000 0.916 507 Q HN 0.547 nan 8.270 nan 0.000 0.417 508 Q N -0.228 119.526 119.800 -0.077 0.000 2.079 508 Q HA -0.131 4.208 4.340 -0.001 0.000 0.200 508 Q C 2.087 178.081 176.000 -0.009 0.000 0.974 508 Q CA 1.234 57.015 55.803 -0.037 0.000 0.840 508 Q CB 0.032 28.753 28.738 -0.029 0.000 0.898 508 Q HN 0.260 nan 8.270 nan 0.000 0.430 509 R N -0.244 120.258 120.500 0.003 0.000 2.105 509 R HA 0.051 4.390 4.340 -0.001 0.000 0.214 509 R C 0.571 176.893 176.300 0.038 0.000 1.091 509 R CA 0.590 56.702 56.100 0.019 0.000 1.007 509 R CB 0.606 30.917 30.300 0.019 0.000 0.912 509 R HN -0.004 nan 8.270 nan 0.000 0.450 510 D N 0.299 120.733 120.400 0.057 0.000 2.607 510 D HA 0.142 4.782 4.640 -0.001 0.000 0.318 510 D C -2.014 174.359 176.300 0.121 0.000 1.212 510 D CA -1.503 52.550 54.000 0.088 0.000 0.861 510 D CB 1.353 42.214 40.800 0.101 0.000 1.064 510 D HN 0.026 nan 8.370 nan 0.000 0.500 511 P HA -0.039 nan 4.420 nan 0.000 0.233 511 P C 1.207 178.604 177.300 0.161 0.000 1.167 511 P CA 0.305 63.480 63.100 0.123 0.000 0.770 511 P CB 0.719 32.464 31.700 0.075 0.000 0.837 512 K N -0.595 119.902 120.400 0.162 0.000 2.243 512 K HA 0.020 4.339 4.320 -0.001 0.000 0.201 512 K C 1.857 178.595 176.600 0.230 0.000 1.051 512 K CA 1.128 57.535 56.287 0.201 0.000 0.970 512 K CB -0.209 32.423 32.500 0.219 0.000 0.755 512 K HN 0.053 nan 8.250 nan 0.000 0.465 513 T N -0.017 114.688 114.554 0.252 0.000 2.904 513 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 513 T C 1.546 176.266 174.700 0.034 0.000 1.059 513 T CA 0.870 63.041 62.100 0.118 0.000 1.137 513 T CB -0.184 68.813 68.868 0.215 0.000 0.879 513 T HN 0.339 nan 8.240 nan 0.000 0.467 514 H N 1.555 120.664 119.070 0.065 0.000 2.395 514 H HA -0.012 4.543 4.556 -0.001 0.000 0.299 514 H C 1.926 177.266 175.328 0.021 0.000 1.070 514 H CA 1.415 57.509 56.048 0.077 0.000 1.356 514 H CB 0.201 30.003 29.762 0.065 0.000 1.401 514 H HN 0.504 nan 8.280 nan 0.000 0.524 515 E N 0.381 120.555 120.200 -0.042 0.000 2.085 515 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 515 E C 2.437 178.901 176.600 -0.226 0.000 0.994 515 E CA 1.004 57.337 56.400 -0.111 0.000 0.801 515 E CB -0.100 29.583 29.700 -0.028 0.000 0.743 515 E HN 0.352 nan 8.360 nan 0.000 0.453 516 M N 0.308 119.694 119.600 -0.357 0.000 2.086 516 M HA -0.172 4.307 4.480 -0.001 0.000 0.261 516 M C 1.688 177.701 176.300 -0.479 0.000 1.067 516 M CA 1.766 56.704 55.300 -0.603 0.000 1.116 516 M CB -0.406 31.384 32.600 -1.350 0.000 1.348 516 M HN 0.093 nan 8.290 nan 0.000 0.407 517 Y N 0.877 120.976 120.300 -0.336 0.000 2.200 517 Y HA -0.137 4.412 4.550 -0.002 0.000 0.290 517 Y C 2.432 178.191 175.900 -0.234 0.000 1.137 517 Y CA 1.503 59.450 58.100 -0.255 0.000 1.163 517 Y CB -0.859 37.473 38.460 -0.212 0.000 0.988 517 Y HN 0.212 nan 8.280 nan 0.000 0.518 518 L N -0.228 120.901 121.223 -0.156 0.000 2.043 518 L HA -0.309 4.030 4.340 -0.001 0.000 0.212 518 L C 2.062 178.878 176.870 -0.091 0.000 1.075 518 L CA 1.467 56.219 54.840 -0.146 0.000 0.752 518 L CB -0.568 41.372 42.059 -0.199 0.000 0.891 518 L HN 0.302 nan 8.230 nan 0.000 0.432 519 N N -0.364 118.265 118.700 -0.120 0.000 2.188 519 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 519 N C 1.879 177.350 175.510 -0.065 0.000 1.018 519 N CA 1.039 54.035 53.050 -0.091 0.000 0.858 519 N CB -0.249 38.167 38.487 -0.118 0.000 0.989 519 N HN 0.117 nan 8.380 nan 0.000 0.426 520 V N 1.501 121.362 119.914 -0.088 0.000 2.407 520 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 520 V C 2.392 178.508 176.094 0.037 0.000 1.055 520 V CA 1.335 63.609 62.300 -0.044 0.000 1.049 520 V CB -0.373 31.418 31.823 -0.054 0.000 0.662 520 V HN 0.224 nan 8.190 nan 0.000 0.455 521 M N 0.102 119.727 119.600 0.041 0.000 2.067 521 M HA -0.149 4.330 4.480 -0.001 0.000 0.260 521 M C 2.243 178.602 176.300 0.099 0.000 1.069 521 M CA 1.905 57.260 55.300 0.091 0.000 1.117 521 M CB -0.497 32.116 32.600 0.021 0.000 1.334 521 M HN 0.116 nan 8.290 nan 0.000 0.407 522 R N -0.613 119.911 120.500 0.040 0.000 2.091 522 R HA -0.131 4.208 4.340 -0.001 0.000 0.238 522 R C 2.245 178.574 176.300 0.049 0.000 1.136 522 R CA 1.476 57.593 56.100 0.029 0.000 0.959 522 R CB -0.541 29.762 30.300 0.005 0.000 0.856 522 R HN 0.373 nan 8.270 nan 0.000 0.437 523 R N -0.014 120.522 120.500 0.059 0.000 2.105 523 R HA -0.133 4.206 4.340 -0.001 0.000 0.239 523 R C 2.076 178.471 176.300 0.158 0.000 1.135 523 R CA 1.041 57.187 56.100 0.076 0.000 0.967 523 R CB -0.627 29.704 30.300 0.051 0.000 0.861 523 R HN 0.222 nan 8.270 nan 0.000 0.442 524 F N 1.463 121.404 119.950 -0.014 0.000 2.113 524 F HA -0.135 4.392 4.527 -0.001 0.000 0.297 524 F C 2.589 178.383 175.800 -0.010 0.000 1.103 524 F CA 1.274 59.269 58.000 -0.008 0.000 1.248 524 F CB -0.883 38.119 39.000 0.004 0.000 0.999 524 F HN -0.032 nan 8.300 nan 0.000 0.475 525 S N -0.117 115.562 115.700 -0.036 0.000 2.351 525 S HA -0.331 4.138 4.470 -0.001 0.000 0.220 525 S C 2.211 176.771 174.600 -0.067 0.000 1.035 525 S CA 1.794 59.916 58.200 -0.130 0.000 1.031 525 S CB -0.867 62.287 63.200 -0.076 0.000 0.928 525 S HN 0.633 nan 8.310 nan 0.000 0.433 526 Q N 0.176 119.969 119.800 -0.011 0.000 2.217 526 Q HA -0.176 4.164 4.340 -0.001 0.000 0.209 526 Q C 1.989 177.992 176.000 0.005 0.000 0.988 526 Q CA 1.817 57.620 55.803 -0.001 0.000 0.878 526 Q CB -0.495 28.252 28.738 0.014 0.000 0.909 526 Q HN 0.717 nan 8.270 nan 0.000 0.424 527 A N 0.101 122.939 122.820 0.031 0.000 1.935 527 A HA 0.009 4.329 4.320 -0.001 0.000 0.214 527 A C 1.966 179.553 177.584 0.005 0.000 1.178 527 A CA 0.504 52.566 52.037 0.041 0.000 0.640 527 A CB -0.390 18.671 19.000 0.101 0.000 0.825 527 A HN 0.415 nan 8.150 nan 0.000 0.447 528 L N -0.419 120.776 121.223 -0.047 0.000 2.079 528 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 528 L C 2.421 179.241 176.870 -0.083 0.000 1.081 528 L CA 1.013 55.789 54.840 -0.106 0.000 0.752 528 L CB -0.457 41.446 42.059 -0.260 0.000 0.896 528 L HN 0.367 nan 8.230 nan 0.000 0.433 529 L N -0.590 120.590 121.223 -0.072 0.000 2.156 529 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 529 L C 2.305 179.154 176.870 -0.035 0.000 1.095 529 L CA 1.057 55.863 54.840 -0.055 0.000 0.770 529 L CB -0.285 41.744 42.059 -0.050 0.000 0.914 529 L HN 0.139 nan 8.230 nan 0.000 0.439 530 K N 0.244 120.630 120.400 -0.023 0.000 2.525 530 K HA 0.044 4.363 4.320 -0.001 0.000 0.192 530 K C 0.907 177.500 176.600 -0.012 0.000 1.029 530 K CA -0.020 56.260 56.287 -0.012 0.000 1.029 530 K CB 0.075 32.574 32.500 -0.002 0.000 0.814 530 K HN 0.290 nan 8.250 nan 0.000 0.503 531 G N 0.385 109.173 108.800 -0.019 0.000 2.557 531 G HA2 0.070 4.029 3.960 -0.001 0.000 0.302 531 G HA3 0.070 4.029 3.960 -0.001 0.000 0.302 531 G C -0.564 174.323 174.900 -0.022 0.000 1.311 531 G CA -0.568 44.521 45.100 -0.017 0.000 1.030 531 G HN 0.286 nan 8.290 nan 0.000 0.509 532 D N -1.151 119.237 120.400 -0.020 0.000 2.376 532 D HA 0.089 4.728 4.640 -0.001 0.000 0.268 532 D C 1.396 177.680 176.300 -0.028 0.000 1.252 532 D CA -0.432 53.556 54.000 -0.020 0.000 1.041 532 D CB 0.540 41.331 40.800 -0.016 0.000 1.109 532 D HN 0.221 nan 8.370 nan 0.000 0.552 533 K N -0.514 119.871 120.400 -0.026 0.000 2.057 533 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 533 K C 2.063 178.641 176.600 -0.037 0.000 1.050 533 K CA 1.968 58.236 56.287 -0.031 0.000 0.935 533 K CB -0.633 31.852 32.500 -0.026 0.000 0.715 533 K HN 0.444 nan 8.250 nan 0.000 0.439 534 S N -0.790 114.890 115.700 -0.034 0.000 2.453 534 S HA -0.050 4.419 4.470 -0.001 0.000 0.231 534 S C 1.954 176.526 174.600 -0.047 0.000 1.005 534 S CA 0.917 59.095 58.200 -0.038 0.000 0.949 534 S CB -0.356 62.826 63.200 -0.030 0.000 0.774 534 S HN 0.043 nan 8.310 nan 0.000 0.510 535 V N 2.187 122.074 119.914 -0.045 0.000 2.379 535 V HA -0.034 4.085 4.120 -0.001 0.000 0.245 535 V C 2.880 178.925 176.094 -0.081 0.000 1.044 535 V CA 1.637 63.904 62.300 -0.055 0.000 1.036 535 V CB -0.664 31.134 31.823 -0.042 0.000 0.664 535 V HN 0.445 nan 8.190 nan 0.000 0.453 536 R N -0.406 120.051 120.500 -0.073 0.000 2.115 536 R HA -0.083 4.256 4.340 -0.001 0.000 0.230 536 R C 2.222 178.467 176.300 -0.091 0.000 1.111 536 R CA 1.107 57.157 56.100 -0.084 0.000 0.976 536 R CB -0.418 29.844 30.300 -0.064 0.000 0.870 536 R HN 0.389 nan 8.270 nan 0.000 0.445 537 V N 1.396 121.264 119.914 -0.077 0.000 2.358 537 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 537 V C 2.378 178.414 176.094 -0.098 0.000 1.047 537 V CA 1.596 63.850 62.300 -0.077 0.000 1.035 537 V CB -0.359 31.428 31.823 -0.060 0.000 0.658 537 V HN 0.347 nan 8.190 nan 0.000 0.452 538 M N -0.197 119.342 119.600 -0.101 0.000 2.149 538 M HA -0.242 4.237 4.480 -0.001 0.000 0.261 538 M C 2.379 178.571 176.300 -0.179 0.000 1.064 538 M CA 1.964 57.190 55.300 -0.123 0.000 1.102 538 M CB -0.208 32.331 32.600 -0.102 0.000 1.369 538 M HN 0.228 nan 8.290 nan 0.000 0.408 539 R N -0.067 120.317 120.500 -0.193 0.000 2.073 539 R HA -0.146 4.194 4.340 -0.001 0.000 0.234 539 R C 2.113 178.271 176.300 -0.237 0.000 1.134 539 R CA 2.223 58.169 56.100 -0.256 0.000 0.952 539 R CB -0.282 29.878 30.300 -0.234 0.000 0.850 539 R HN 0.559 nan 8.270 nan 0.000 0.433 540 S N 0.473 116.070 115.700 -0.171 0.000 2.423 540 S HA -0.072 4.397 4.470 -0.001 0.000 0.231 540 S C 2.030 176.539 174.600 -0.152 0.000 1.014 540 S CA 0.787 58.900 58.200 -0.145 0.000 0.965 540 S CB -0.333 62.806 63.200 -0.101 0.000 0.785 540 S HN 0.329 nan 8.310 nan 0.000 0.495 541 L N 0.645 121.774 121.223 -0.157 0.000 2.275 541 L HA 0.035 4.375 4.340 -0.001 0.000 0.215 541 L C 2.352 179.093 176.870 -0.215 0.000 1.119 541 L CA 0.693 55.441 54.840 -0.154 0.000 0.790 541 L CB -0.566 41.413 42.059 -0.133 0.000 0.919 541 L HN 0.333 nan 8.230 nan 0.000 0.443 542 L N -0.479 120.548 121.223 -0.325 0.000 2.027 542 L HA -0.156 4.183 4.340 -0.001 0.000 0.206 542 L C 2.909 179.476 176.870 -0.505 0.000 1.074 542 L CA 1.188 55.688 54.840 -0.567 0.000 0.745 542 L CB -0.754 40.815 42.059 -0.817 0.000 0.898 542 L HN 0.218 nan 8.230 nan 0.000 0.433 543 A N 0.145 122.760 122.820 -0.343 0.000 1.940 543 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 543 A C 2.505 180.032 177.584 -0.096 0.000 1.176 543 A CA 1.846 53.763 52.037 -0.200 0.000 0.631 543 A CB -0.673 18.244 19.000 -0.138 0.000 0.814 543 A HN 0.428 nan 8.150 nan 0.000 0.446 544 A N -0.834 121.934 122.820 -0.086 0.000 1.898 544 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 544 A C 2.125 179.750 177.584 0.068 0.000 1.181 544 A CA 1.613 53.645 52.037 -0.007 0.000 0.620 544 A CB -0.517 18.463 19.000 -0.034 0.000 0.819 544 A HN 0.656 nan 8.150 nan 0.000 0.442 545 Q N -1.277 118.542 119.800 0.032 0.000 2.020 545 Q HA -0.258 4.082 4.340 -0.001 0.000 0.202 545 Q C 2.360 178.593 176.000 0.388 0.000 0.982 545 Q CA 1.686 57.611 55.803 0.204 0.000 0.838 545 Q CB -0.234 28.650 28.738 0.243 0.000 0.899 545 Q HN 0.679 nan 8.270 nan 0.000 0.423 546 Q N 0.328 120.256 119.800 0.214 0.000 2.112 546 Q HA -0.174 4.165 4.340 -0.001 0.000 0.206 546 Q C 1.865 178.044 176.000 0.298 0.000 0.987 546 Q CA 2.315 58.293 55.803 0.292 0.000 0.858 546 Q CB -0.486 28.307 28.738 0.091 0.000 0.905 546 Q HN 0.317 nan 8.270 nan 0.000 0.420 547 T N -0.117 114.558 114.554 0.202 0.000 2.777 547 T HA -0.093 4.256 4.350 -0.001 0.000 0.266 547 T C 1.325 176.137 174.700 0.188 0.000 1.040 547 T CA 1.125 63.319 62.100 0.156 0.000 1.141 547 T CB -0.501 68.430 68.868 0.106 0.000 0.868 547 T HN 0.362 nan 8.240 nan 0.000 0.444 548 F N 1.627 121.640 119.950 0.104 0.000 2.134 548 F HA -0.139 4.387 4.527 -0.002 0.000 0.299 548 F C 2.244 178.107 175.800 0.105 0.000 1.097 548 F CA 0.955 59.016 58.000 0.100 0.000 1.264 548 F CB -0.386 38.692 39.000 0.129 0.000 1.001 548 F HN -0.101 nan 8.300 nan 0.000 0.479 549 V N 0.228 120.389 119.914 0.412 0.000 2.307 549 V HA -0.299 3.820 4.120 -0.001 0.000 0.245 549 V C 2.008 178.148 176.094 0.076 0.000 1.045 549 V CA 2.144 64.597 62.300 0.255 0.000 1.024 549 V CB -0.732 31.378 31.823 0.479 0.000 0.651 549 V HN 0.244 nan 8.190 nan 0.000 0.449 550 D N -0.110 120.379 120.400 0.149 0.000 2.149 550 D HA -0.190 4.450 4.640 -0.001 0.000 0.194 550 D C 2.431 178.724 176.300 -0.012 0.000 1.001 550 D CA 1.483 55.534 54.000 0.085 0.000 0.849 550 D CB -0.198 40.658 40.800 0.093 0.000 0.939 550 D HN 0.400 nan 8.370 nan 0.000 0.449 551 R N -0.593 119.856 120.500 -0.085 0.000 2.080 551 R HA 0.034 4.373 4.340 -0.001 0.000 0.222 551 R C 2.220 178.397 176.300 -0.206 0.000 1.107 551 R CA 0.154 56.166 56.100 -0.147 0.000 0.980 551 R CB -0.398 29.772 30.300 -0.217 0.000 0.879 551 R HN 0.136 nan 8.270 nan 0.000 0.439 552 L N 1.108 122.117 121.223 -0.357 0.000 2.079 552 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 552 L C 2.017 178.682 176.870 -0.342 0.000 1.081 552 L CA 1.491 56.068 54.840 -0.437 0.000 0.752 552 L CB -0.214 41.470 42.059 -0.625 0.000 0.896 552 L HN -0.097 nan 8.230 nan 0.000 0.433 553 V N -0.891 118.866 119.914 -0.260 0.000 2.295 553 V HA -0.335 3.784 4.120 -0.001 0.000 0.246 553 V C 2.492 178.474 176.094 -0.187 0.000 1.049 553 V CA 1.990 64.171 62.300 -0.199 0.000 1.024 553 V CB -0.917 30.812 31.823 -0.156 0.000 0.648 553 V HN 0.669 nan 8.190 nan 0.000 0.447 554 H N 0.079 119.042 119.070 -0.179 0.000 2.387 554 H HA -0.187 4.369 4.556 -0.001 0.000 0.299 554 H C 2.100 177.337 175.328 -0.151 0.000 1.099 554 H CA 2.242 58.206 56.048 -0.140 0.000 1.315 554 H CB -0.096 29.606 29.762 -0.100 0.000 1.380 554 H HN 0.382 nan 8.280 nan 0.000 0.513 555 L N -0.946 120.200 121.223 -0.129 0.000 2.056 555 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 555 L C 1.878 178.635 176.870 -0.189 0.000 1.078 555 L CA 1.214 55.954 54.840 -0.166 0.000 0.749 555 L CB -0.185 41.794 42.059 -0.134 0.000 0.901 555 L HN 0.322 nan 8.230 nan 0.000 0.433 556 M N 0.032 119.512 119.600 -0.201 0.000 2.159 556 M HA -0.208 4.271 4.480 -0.001 0.000 0.263 556 M C 2.191 178.342 176.300 -0.249 0.000 1.063 556 M CA 1.735 56.928 55.300 -0.178 0.000 1.110 556 M CB -0.831 31.695 32.600 -0.124 0.000 1.374 556 M HN 0.271 nan 8.290 nan 0.000 0.411 557 K N -0.307 119.880 120.400 -0.355 0.000 2.097 557 K HA -0.012 4.307 4.320 -0.001 0.000 0.205 557 K C 2.066 178.551 176.600 -0.191 0.000 1.050 557 K CA 1.246 57.374 56.287 -0.264 0.000 0.938 557 K CB -0.172 32.181 32.500 -0.245 0.000 0.718 557 K HN 0.273 nan 8.250 nan 0.000 0.442 558 A N 0.883 123.554 122.820 -0.249 0.000 1.933 558 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 558 A C 2.306 179.822 177.584 -0.115 0.000 1.175 558 A CA 1.416 53.336 52.037 -0.195 0.000 0.628 558 A CB -0.502 18.358 19.000 -0.232 0.000 0.814 558 A HN 0.073 nan 8.150 nan 0.000 0.444 559 V N -0.508 119.344 119.914 -0.104 0.000 2.407 559 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 559 V C 2.454 178.528 176.094 -0.033 0.000 1.041 559 V CA 1.928 64.193 62.300 -0.058 0.000 1.040 559 V CB -0.688 31.107 31.823 -0.046 0.000 0.671 559 V HN 0.619 nan 8.190 nan 0.000 0.455 560 Q N -0.564 119.218 119.800 -0.031 0.000 2.436 560 Q HA -0.028 4.311 4.340 -0.001 0.000 0.209 560 Q C 2.091 178.093 176.000 0.003 0.000 0.965 560 Q CA 0.821 56.627 55.803 0.006 0.000 0.910 560 Q CB 0.084 28.846 28.738 0.041 0.000 0.980 560 Q HN 0.562 nan 8.270 nan 0.000 0.491 561 R N -0.164 120.325 120.500 -0.019 0.000 2.335 561 R HA 0.090 4.429 4.340 -0.001 0.000 0.210 561 R C 0.117 176.406 176.300 -0.019 0.000 0.892 561 R CA -0.204 55.886 56.100 -0.016 0.000 1.048 561 R CB 0.573 30.857 30.300 -0.027 0.000 1.067 561 R HN 0.045 nan 8.270 nan 0.000 0.524 562 E N 2.871 123.057 120.200 -0.024 0.000 2.585 562 E HA -0.054 4.295 4.350 -0.001 0.000 0.252 562 E C -0.554 176.040 176.600 -0.011 0.000 0.981 562 E CA 0.333 56.720 56.400 -0.021 0.000 0.943 562 E CB 0.628 30.314 29.700 -0.022 0.000 0.923 562 E HN 0.142 nan 8.360 nan 0.000 0.486 563 S N 2.640 118.335 115.700 -0.009 0.000 2.481 563 S HA 0.619 5.088 4.470 -0.001 0.000 0.276 563 S C 0.375 174.972 174.600 -0.005 0.000 1.247 563 S CA -0.020 58.178 58.200 -0.005 0.000 1.053 563 S CB 1.256 64.454 63.200 -0.004 0.000 0.925 563 S HN 0.690 nan 8.310 nan 0.000 0.491 564 G N 2.646 111.445 108.800 -0.002 0.000 2.316 564 G HA2 0.184 4.143 3.960 -0.001 0.000 0.468 564 G HA3 0.184 4.143 3.960 -0.001 0.000 0.468 564 G C -0.823 174.077 174.900 0.000 0.000 1.523 564 G CA -0.859 44.240 45.100 -0.002 0.000 0.972 564 G HN 1.022 nan 8.290 nan 0.000 0.667 565 N N 0.403 119.104 118.700 0.001 0.000 2.237 565 N HA 0.050 4.790 4.740 -0.001 0.000 0.222 565 N C 1.374 176.885 175.510 0.003 0.000 1.311 565 N CA 0.165 53.217 53.050 0.003 0.000 0.880 565 N CB 0.498 38.986 38.487 0.002 0.000 1.106 565 N HN 0.695 nan 8.380 nan 0.000 0.435 566 R N -0.467 120.037 120.500 0.006 0.000 2.200 566 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 566 R C 1.589 177.889 176.300 -0.001 0.000 1.127 566 R CA 1.058 57.161 56.100 0.006 0.000 0.989 566 R CB -0.143 30.164 30.300 0.011 0.000 0.869 566 R HN 0.659 nan 8.270 nan 0.000 0.459 567 K N 0.606 121.004 120.400 -0.003 0.000 2.167 567 K HA -0.081 4.238 4.320 -0.001 0.000 0.203 567 K C 1.656 178.251 176.600 -0.009 0.000 1.052 567 K CA 0.798 57.080 56.287 -0.007 0.000 0.956 567 K CB 0.270 32.766 32.500 -0.007 0.000 0.735 567 K HN -0.064 nan 8.250 nan 0.000 0.451 568 K N 1.227 121.622 120.400 -0.007 0.000 1.984 568 K HA -0.110 4.209 4.320 -0.001 0.000 0.209 568 K C 1.984 178.577 176.600 -0.011 0.000 1.046 568 K CA 1.221 57.502 56.287 -0.009 0.000 0.934 568 K CB -0.254 32.242 32.500 -0.008 0.000 0.717 568 K HN 0.133 nan 8.250 nan 0.000 0.438 569 K N 0.915 121.310 120.400 -0.009 0.000 2.059 569 K HA -0.190 4.129 4.320 -0.001 0.000 0.212 569 K C 1.939 178.532 176.600 -0.011 0.000 1.050 569 K CA 1.641 57.923 56.287 -0.009 0.000 0.927 569 K CB -0.226 32.274 32.500 -0.000 0.000 0.714 569 K HN 0.095 nan 8.250 nan 0.000 0.447 570 N N 1.094 119.788 118.700 -0.010 0.000 2.058 570 N HA -0.154 4.585 4.740 -0.001 0.000 0.191 570 N C 1.612 177.111 175.510 -0.018 0.000 1.037 570 N CA 1.320 54.361 53.050 -0.015 0.000 0.848 570 N CB -0.296 38.181 38.487 -0.017 0.000 1.021 570 N HN 0.271 nan 8.380 nan 0.000 0.422 571 E N 0.214 120.404 120.200 -0.017 0.000 2.130 571 E HA -0.205 4.144 4.350 -0.001 0.000 0.196 571 E C 2.080 178.667 176.600 -0.021 0.000 0.998 571 E CA 1.015 57.404 56.400 -0.018 0.000 0.806 571 E CB -0.006 29.684 29.700 -0.016 0.000 0.738 571 E HN 0.277 nan 8.360 nan 0.000 0.459 572 R N 0.350 120.837 120.500 -0.023 0.000 2.057 572 R HA -0.131 4.208 4.340 -0.001 0.000 0.229 572 R C 2.392 178.672 176.300 -0.034 0.000 1.136 572 R CA 0.854 56.938 56.100 -0.028 0.000 0.952 572 R CB -0.324 29.958 30.300 -0.031 0.000 0.848 572 R HN 0.128 nan 8.270 nan 0.000 0.430 573 L N 1.613 122.816 121.223 -0.032 0.000 2.034 573 L HA -0.301 4.039 4.340 -0.001 0.000 0.217 573 L C 1.899 178.746 176.870 -0.037 0.000 1.077 573 L CA 1.961 56.780 54.840 -0.036 0.000 0.769 573 L CB -0.582 41.463 42.059 -0.023 0.000 0.890 573 L HN 0.330 nan 8.230 nan 0.000 0.435 574 Q N -1.094 118.687 119.800 -0.030 0.000 2.123 574 Q HA -0.056 4.283 4.340 -0.001 0.000 0.199 574 Q C 2.262 178.244 176.000 -0.030 0.000 0.966 574 Q CA 1.233 57.019 55.803 -0.029 0.000 0.845 574 Q CB -0.333 28.390 28.738 -0.025 0.000 0.907 574 Q HN 0.693 nan 8.270 nan 0.000 0.439 575 A N 1.306 124.109 122.820 -0.028 0.000 1.865 575 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 575 A C 2.011 179.577 177.584 -0.030 0.000 1.191 575 A CA 1.257 53.278 52.037 -0.026 0.000 0.623 575 A CB -0.588 18.398 19.000 -0.024 0.000 0.826 575 A HN 0.229 nan 8.150 nan 0.000 0.444 576 L N -0.535 120.666 121.223 -0.036 0.000 2.131 576 L HA -0.071 4.268 4.340 -0.001 0.000 0.210 576 L C 2.446 179.286 176.870 -0.051 0.000 1.092 576 L CA 1.262 56.078 54.840 -0.040 0.000 0.759 576 L CB -1.209 40.822 42.059 -0.048 0.000 0.903 576 L HN 0.378 nan 8.230 nan 0.000 0.435 577 L N -1.236 119.954 121.223 -0.055 0.000 2.072 577 L HA -0.077 4.262 4.340 -0.001 0.000 0.205 577 L C 2.399 179.240 176.870 -0.049 0.000 1.079 577 L CA 1.183 55.983 54.840 -0.066 0.000 0.752 577 L CB -0.839 41.181 42.059 -0.065 0.000 0.906 577 L HN 0.351 nan 8.230 nan 0.000 0.436 578 G N -1.483 107.295 108.800 -0.037 0.000 2.471 578 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.219 578 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.219 578 G C 0.770 175.655 174.900 -0.025 0.000 1.125 578 G CA 0.169 45.252 45.100 -0.028 0.000 0.775 578 G HN 0.250 nan 8.290 nan 0.000 0.548 579 D N 0.512 120.895 120.400 -0.028 0.000 2.551 579 D HA 0.063 4.702 4.640 -0.001 0.000 0.223 579 D C 1.169 177.453 176.300 -0.026 0.000 1.144 579 D CA -0.266 53.720 54.000 -0.024 0.000 1.025 579 D CB -0.199 40.588 40.800 -0.022 0.000 1.085 579 D HN 0.110 nan 8.370 nan 0.000 0.506 580 N N 1.490 120.177 118.700 -0.021 0.000 2.309 580 N HA -0.149 4.590 4.740 -0.001 0.000 0.182 580 N C 1.313 176.812 175.510 -0.018 0.000 1.018 580 N CA 0.931 53.969 53.050 -0.019 0.000 0.876 580 N CB 0.363 38.846 38.487 -0.008 0.000 0.972 580 N HN 0.247 nan 8.380 nan 0.000 0.434 581 E N 0.452 120.642 120.200 -0.016 0.000 2.150 581 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 581 E C 1.577 178.164 176.600 -0.020 0.000 0.985 581 E CA 0.955 57.347 56.400 -0.015 0.000 0.814 581 E CB -0.172 29.521 29.700 -0.012 0.000 0.752 581 E HN 0.716 nan 8.360 nan 0.000 0.466 582 K N -0.768 119.617 120.400 -0.024 0.000 2.334 582 K HA 0.139 4.458 4.320 -0.001 0.000 0.195 582 K C 1.761 178.335 176.600 -0.043 0.000 1.045 582 K CA 0.330 56.600 56.287 -0.029 0.000 1.004 582 K CB 0.280 32.769 32.500 -0.019 0.000 0.837 582 K HN -0.081 nan 8.250 nan 0.000 0.510 583 M N 0.541 120.112 119.600 -0.048 0.000 2.838 583 M HA 0.149 4.628 4.480 -0.001 0.000 0.251 583 M C -0.277 175.965 176.300 -0.096 0.000 1.393 583 M CA 0.524 55.779 55.300 -0.075 0.000 1.196 583 M CB -0.538 32.016 32.600 -0.077 0.000 1.276 583 M HN 0.111 nan 8.290 nan 0.000 0.541 584 N N 0.556 119.219 118.700 -0.062 0.000 2.780 584 N HA -0.151 4.588 4.740 -0.001 0.000 0.248 584 N C 0.260 175.751 175.510 -0.033 0.000 1.102 584 N CA 0.400 53.434 53.050 -0.027 0.000 0.697 584 N CB -1.666 36.818 38.487 -0.005 0.000 1.028 584 N HN 0.317 nan 8.380 nan 0.000 0.554 585 L N -2.220 118.950 121.223 -0.088 0.000 2.642 585 L HA 0.197 4.536 4.340 -0.001 0.000 0.233 585 L C 2.028 178.909 176.870 0.018 0.000 1.077 585 L CA 0.617 55.382 54.840 -0.125 0.000 0.879 585 L CB 0.048 41.912 42.059 -0.325 0.000 1.151 585 L HN 0.342 nan 8.230 nan 0.000 0.495 586 S N -0.638 115.061 115.700 -0.000 0.000 2.357 586 S HA -0.019 4.450 4.470 -0.001 0.000 0.221 586 S C 0.500 175.124 174.600 0.039 0.000 1.031 586 S CA 0.775 58.979 58.200 0.007 0.000 0.982 586 S CB 0.141 63.336 63.200 -0.008 0.000 0.853 586 S HN 0.301 nan 8.310 nan 0.000 0.458 587 D N 0.780 121.211 120.400 0.052 0.000 2.936 587 D HA 0.510 5.149 4.640 -0.001 0.000 0.238 587 D C -1.040 175.304 176.300 0.074 0.000 1.248 587 D CA -0.278 53.756 54.000 0.056 0.000 0.903 587 D CB 2.192 43.010 40.800 0.031 0.000 1.544 587 D HN 0.331 nan 8.370 nan 0.000 0.543 588 V N -1.198 118.765 119.914 0.082 0.000 3.216 588 V HA 0.488 4.607 4.120 -0.001 0.000 0.302 588 V C -0.484 175.632 176.094 0.037 0.000 1.286 588 V CA -1.062 61.286 62.300 0.080 0.000 1.048 588 V CB 2.388 34.304 31.823 0.156 0.000 1.081 588 V HN 0.254 nan 8.190 nan 0.000 0.442 589 E N 1.469 121.682 120.200 0.023 0.000 2.414 589 E HA 0.218 4.567 4.350 -0.001 0.000 0.263 589 E C -0.373 176.212 176.600 -0.025 0.000 1.000 589 E CA -0.316 56.083 56.400 -0.002 0.000 0.914 589 E CB 0.724 30.420 29.700 -0.007 0.000 0.948 589 E HN 0.607 nan 8.360 nan 0.000 0.444 590 L N 3.791 124.993 121.223 -0.034 0.000 2.776 590 L HA -0.120 4.219 4.340 -0.001 0.000 0.283 590 L C 0.384 177.205 176.870 -0.081 0.000 1.194 590 L CA 1.204 56.010 54.840 -0.057 0.000 0.947 590 L CB -0.822 41.209 42.059 -0.047 0.000 1.255 590 L HN 0.360 nan 8.230 nan 0.000 0.481 591 I N 2.244 122.741 120.570 -0.122 0.000 2.934 591 I HA 0.662 4.831 4.170 -0.001 0.000 0.306 591 I C -2.650 173.356 176.117 -0.186 0.000 1.110 591 I CA -2.740 58.473 61.300 -0.146 0.000 1.019 591 I CB 2.283 40.187 38.000 -0.159 0.000 1.227 591 I HN 0.269 nan 8.210 nan 0.000 0.434 592 P HA 0.133 nan 4.420 nan 0.000 0.271 592 P C -0.658 176.462 177.300 -0.300 0.000 1.216 592 P CA -0.262 62.712 63.100 -0.209 0.000 0.776 592 P CB 0.547 32.148 31.700 -0.165 0.000 0.881 593 L N 7.096 128.075 121.223 -0.408 0.000 2.433 593 L HA 0.222 4.561 4.340 -0.001 0.000 0.275 593 L C -1.719 174.821 176.870 -0.550 0.000 1.128 593 L CA -1.858 52.608 54.840 -0.623 0.000 0.875 593 L CB 0.117 41.674 42.059 -0.836 0.000 1.171 593 L HN 0.305 nan 8.230 nan 0.000 0.463 594 P HA -0.189 nan 4.420 nan 0.000 0.218 594 P C 1.495 178.489 177.300 -0.509 0.000 1.148 594 P CA 0.885 63.731 63.100 -0.423 0.000 0.822 594 P CB 0.142 31.542 31.700 -0.499 0.000 0.784 595 L N -0.587 120.283 121.223 -0.588 0.000 2.191 595 L HA -0.011 4.328 4.340 -0.001 0.000 0.212 595 L C 0.712 177.484 176.870 -0.162 0.000 1.103 595 L CA 1.714 56.361 54.840 -0.321 0.000 0.769 595 L CB -0.544 41.304 42.059 -0.352 0.000 0.908 595 L HN -0.086 nan 8.230 nan 0.000 0.438 596 E N -1.291 118.741 120.200 -0.280 0.000 2.712 596 E HA 0.144 4.493 4.350 -0.001 0.000 0.372 596 E C -2.239 174.225 176.600 -0.226 0.000 1.058 596 E CA -0.786 55.528 56.400 -0.144 0.000 0.747 596 E CB 0.885 30.532 29.700 -0.088 0.000 1.596 596 E HN -0.024 nan 8.360 nan 0.000 0.380 597 P HA -0.135 nan 4.420 nan 0.000 0.230 597 P C 0.720 177.943 177.300 -0.128 0.000 1.158 597 P CA 0.704 63.688 63.100 -0.194 0.000 0.769 597 P CB 0.429 32.017 31.700 -0.187 0.000 0.807 598 Q N -0.279 119.474 119.800 -0.080 0.000 2.167 598 Q HA -0.012 4.327 4.340 -0.001 0.000 0.202 598 Q C 0.761 176.716 176.000 -0.075 0.000 0.970 598 Q CA 0.652 56.423 55.803 -0.053 0.000 0.855 598 Q CB -0.638 28.092 28.738 -0.013 0.000 0.911 598 Q HN 0.105 nan 8.270 nan 0.000 0.438 599 V N 2.784 122.626 119.914 -0.121 0.000 2.439 599 V HA 0.036 4.155 4.120 -0.001 0.000 0.271 599 V C 0.221 176.193 176.094 -0.203 0.000 1.040 599 V CA -0.238 61.968 62.300 -0.157 0.000 1.002 599 V CB 0.358 32.021 31.823 -0.267 0.000 1.000 599 V HN 0.139 nan 8.190 nan 0.000 0.477 600 K N 5.182 125.500 120.400 -0.137 0.000 2.118 600 K HA 0.682 5.001 4.320 -0.001 0.000 0.264 600 K C -0.397 176.123 176.600 -0.133 0.000 1.000 600 K CA -0.403 55.801 56.287 -0.139 0.000 0.929 600 K CB 1.993 34.440 32.500 -0.089 0.000 1.021 600 K HN 0.685 nan 8.250 nan 0.000 0.463 601 I N -2.960 117.527 120.570 -0.138 0.000 2.894 601 I HA 0.430 4.599 4.170 -0.001 0.000 0.302 601 I C 0.321 176.409 176.117 -0.049 0.000 1.188 601 I CA -0.626 60.630 61.300 -0.073 0.000 1.014 601 I CB 2.341 40.303 38.000 -0.063 0.000 1.242 601 I HN 0.431 nan 8.210 nan 0.000 0.430 602 R N 2.322 122.832 120.500 0.017 0.000 2.307 602 R HA 0.653 4.992 4.340 -0.001 0.000 0.200 602 R C 0.505 176.840 176.300 0.057 0.000 0.893 602 R CA 0.253 56.366 56.100 0.023 0.000 1.042 602 R CB 0.902 31.221 30.300 0.032 0.000 1.059 602 R HN 1.048 nan 8.270 nan 0.000 0.530 603 G N 0.499 109.353 108.800 0.091 0.000 2.350 603 G HA2 0.118 4.077 3.960 -0.001 0.000 0.276 603 G HA3 0.118 4.077 3.960 -0.001 0.000 0.276 603 G C -1.498 173.408 174.900 0.010 0.000 1.313 603 G CA -0.990 44.192 45.100 0.138 0.000 0.903 603 G HN -0.038 nan 8.290 nan 0.000 0.490 604 I N 0.408 120.939 120.570 -0.066 0.000 2.648 604 I HA 0.496 4.665 4.170 -0.001 0.000 0.304 604 I C -0.042 176.036 176.117 -0.065 0.000 1.009 604 I CA -0.987 60.186 61.300 -0.212 0.000 1.114 604 I CB 2.056 39.861 38.000 -0.325 0.000 1.293 604 I HN 0.308 nan 8.210 nan 0.000 0.449 605 I N 6.196 126.754 120.570 -0.021 0.000 2.337 605 I HA 0.157 4.327 4.170 -0.001 0.000 0.291 605 I C -1.570 174.544 176.117 -0.005 0.000 1.046 605 I CA -1.371 59.932 61.300 0.005 0.000 1.324 605 I CB 1.086 39.104 38.000 0.029 0.000 1.409 605 I HN 0.386 nan 8.210 nan 0.000 0.494 606 P HA -0.070 nan 4.420 nan 0.000 0.218 606 P C 1.006 178.294 177.300 -0.020 0.000 1.152 606 P CA 1.004 64.089 63.100 -0.025 0.000 0.826 606 P CB 0.324 32.007 31.700 -0.029 0.000 0.790 607 E N -0.613 119.572 120.200 -0.025 0.000 2.150 607 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 607 E C 1.799 178.378 176.600 -0.034 0.000 0.985 607 E CA 1.904 58.285 56.400 -0.033 0.000 0.814 607 E CB -1.019 28.655 29.700 -0.043 0.000 0.752 607 E HN 0.375 nan 8.360 nan 0.000 0.466 608 T N -2.208 112.329 114.554 -0.028 0.000 3.060 608 T HA 0.387 4.736 4.350 -0.001 0.000 0.249 608 T C 0.879 175.639 174.700 0.100 0.000 1.079 608 T CA 0.043 62.132 62.100 -0.020 0.000 1.013 608 T CB 0.146 68.912 68.868 -0.169 0.000 0.975 608 T HN 0.112 nan 8.240 nan 0.000 0.518 609 A N 2.183 125.049 122.820 0.076 0.000 2.477 609 A HA 0.564 4.883 4.320 -0.001 0.000 0.246 609 A C 0.716 178.303 177.584 0.005 0.000 1.078 609 A CA 0.133 52.203 52.037 0.055 0.000 0.770 609 A CB -0.201 18.808 19.000 0.016 0.000 1.011 609 A HN 0.838 nan 8.150 nan 0.000 0.494 610 T N -0.148 114.389 114.554 -0.029 0.000 2.830 610 T HA 0.525 4.875 4.350 -0.001 0.000 0.322 610 T C -0.693 173.959 174.700 -0.080 0.000 1.501 610 T CA -0.863 61.200 62.100 -0.061 0.000 1.036 610 T CB 0.268 69.077 68.868 -0.099 0.000 1.379 610 T HN 0.523 nan 8.240 nan 0.000 0.493 611 L N 1.857 123.059 121.223 -0.036 0.000 2.371 611 L HA 0.490 4.829 4.340 -0.001 0.000 0.272 611 L C 0.177 177.034 176.870 -0.022 0.000 1.124 611 L CA -0.906 53.953 54.840 0.032 0.000 0.816 611 L CB 0.326 42.423 42.059 0.063 0.000 1.129 611 L HN 0.628 nan 8.230 nan 0.000 0.448 612 F N 1.496 121.462 119.950 0.027 0.000 2.435 612 F HA 0.077 4.603 4.527 -0.002 0.000 0.316 612 F C 1.630 177.446 175.800 0.027 0.000 1.220 612 F CA -0.041 57.978 58.000 0.032 0.000 1.241 612 F CB 0.406 39.432 39.000 0.043 0.000 1.234 612 F HN 0.418 nan 8.300 nan 0.000 0.569 613 K N 0.071 120.612 120.400 0.235 0.000 2.365 613 K HA -0.058 4.261 4.320 -0.001 0.000 0.199 613 K C 0.982 177.652 176.600 0.117 0.000 1.045 613 K CA 0.379 56.745 56.287 0.133 0.000 0.962 613 K CB -0.106 32.455 32.500 0.102 0.000 0.759 613 K HN 0.532 nan 8.250 nan 0.000 0.469 614 S N 0.266 116.051 115.700 0.142 0.000 2.549 614 S HA -0.030 4.439 4.470 -0.001 0.000 0.278 614 S C 1.256 175.893 174.600 0.061 0.000 1.344 614 S CA 0.183 58.429 58.200 0.075 0.000 1.025 614 S CB 0.918 64.140 63.200 0.038 0.000 0.851 614 S HN 0.334 nan 8.310 nan 0.000 0.530 615 A N 3.666 126.507 122.820 0.036 0.000 2.014 615 A HA 0.136 4.455 4.320 -0.001 0.000 0.218 615 A C 1.819 179.421 177.584 0.031 0.000 1.163 615 A CA 0.894 52.949 52.037 0.030 0.000 0.652 615 A CB -0.460 18.551 19.000 0.019 0.000 0.808 615 A HN 0.806 nan 8.150 nan 0.000 0.449 616 L N -1.242 119.997 121.223 0.027 0.000 2.611 616 L HA 0.224 4.563 4.340 -0.001 0.000 0.229 616 L C 0.187 177.086 176.870 0.047 0.000 1.137 616 L CA -0.139 54.715 54.840 0.024 0.000 0.901 616 L CB -0.368 41.690 42.059 -0.001 0.000 1.098 616 L HN 0.376 nan 8.230 nan 0.000 0.456 617 M N -0.022 119.619 119.600 0.069 0.000 2.253 617 M HA -0.140 4.339 4.480 -0.001 0.000 0.195 617 M C -2.222 174.152 176.300 0.124 0.000 0.512 617 M CA -0.210 55.150 55.300 0.099 0.000 0.442 617 M CB -1.629 31.018 32.600 0.079 0.000 1.189 617 M HN -0.010 nan 8.290 nan 0.000 0.923 618 P HA 0.387 nan 4.420 nan 0.000 0.271 618 P C -0.355 177.136 177.300 0.319 0.000 1.218 618 P CA 0.020 63.215 63.100 0.158 0.000 0.780 618 P CB 0.901 32.619 31.700 0.030 0.000 0.901 619 A N 2.687 125.680 122.820 0.289 0.000 2.310 619 A HA 0.295 4.614 4.320 -0.001 0.000 0.299 619 A C 0.114 177.898 177.584 0.333 0.000 1.147 619 A CA -0.554 51.641 52.037 0.263 0.000 0.818 619 A CB 0.278 19.408 19.000 0.218 0.000 1.096 619 A HN 0.597 nan 8.150 nan 0.000 0.495 620 Q N 1.551 121.435 119.800 0.140 0.000 2.278 620 Q HA 0.617 4.956 4.340 -0.001 0.000 0.257 620 Q C -1.647 174.330 176.000 -0.039 0.000 0.928 620 Q CA -0.219 55.578 55.803 -0.010 0.000 0.932 620 Q CB 0.680 29.172 28.738 -0.411 0.000 1.221 620 Q HN 0.707 nan 8.270 nan 0.000 0.434 621 L N 3.537 124.742 121.223 -0.030 0.000 2.401 621 L HA 0.534 4.873 4.340 -0.001 0.000 0.266 621 L C -1.102 175.709 176.870 -0.098 0.000 0.991 621 L CA -0.744 54.103 54.840 0.012 0.000 0.818 621 L CB 1.705 43.830 42.059 0.110 0.000 1.321 621 L HN 0.578 nan 8.230 nan 0.000 0.413 622 F N 1.884 121.868 119.950 0.057 0.000 2.388 622 F HA 0.476 5.002 4.527 -0.002 0.000 0.358 622 F C -0.192 175.657 175.800 0.081 0.000 1.122 622 F CA -0.217 57.854 58.000 0.118 0.000 1.056 622 F CB 1.090 40.117 39.000 0.046 0.000 1.155 622 F HN 0.147 nan 8.300 nan 0.000 0.461 623 F N 2.612 122.715 119.950 0.255 0.000 2.404 623 F HA 0.383 4.909 4.527 -0.002 0.000 0.339 623 F C 0.329 176.220 175.800 0.153 0.000 1.105 623 F CA -0.898 57.201 58.000 0.166 0.000 1.087 623 F CB 1.194 40.239 39.000 0.075 0.000 1.143 623 F HN 0.229 nan 8.300 nan 0.000 0.491 624 K N 2.456 122.999 120.400 0.238 0.000 2.292 624 K HA 0.221 4.540 4.320 -0.001 0.000 0.290 624 K C 0.129 176.815 176.600 0.142 0.000 1.083 624 K CA -0.401 55.983 56.287 0.162 0.000 0.918 624 K CB 0.273 32.830 32.500 0.095 0.000 1.089 624 K HN 0.675 nan 8.250 nan 0.000 0.473 625 T N -1.237 113.399 114.554 0.136 0.000 2.882 625 T HA 0.037 4.386 4.350 -0.001 0.000 0.287 625 T C 1.297 176.025 174.700 0.048 0.000 1.014 625 T CA -0.764 61.385 62.100 0.080 0.000 1.049 625 T CB 1.513 70.445 68.868 0.106 0.000 1.001 625 T HN 0.685 nan 8.240 nan 0.000 0.525 626 E N 1.033 121.242 120.200 0.015 0.000 2.114 626 E HA -0.236 4.113 4.350 -0.001 0.000 0.199 626 E C 0.694 177.305 176.600 0.018 0.000 1.008 626 E CA 1.651 58.055 56.400 0.007 0.000 0.810 626 E CB -0.195 29.499 29.700 -0.010 0.000 0.739 626 E HN 0.857 nan 8.360 nan 0.000 0.456 627 D N -0.537 119.879 120.400 0.027 0.000 3.085 627 D HA 0.073 4.712 4.640 -0.001 0.000 0.243 627 D C 0.659 176.981 176.300 0.038 0.000 1.232 627 D CA 0.489 54.506 54.000 0.029 0.000 0.913 627 D CB -0.349 40.469 40.800 0.030 0.000 1.108 627 D HN 0.324 nan 8.370 nan 0.000 0.468 628 G N 0.266 109.088 108.800 0.037 0.000 2.439 628 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.305 628 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.305 628 G C 0.640 175.573 174.900 0.054 0.000 0.966 628 G CA 0.344 45.469 45.100 0.041 0.000 0.890 628 G HN 0.750 nan 8.290 nan 0.000 0.513 629 G N -1.249 107.596 108.800 0.075 0.000 2.671 629 G HA2 0.702 4.661 3.960 -0.001 0.000 0.275 629 G HA3 0.702 4.661 3.960 -0.001 0.000 0.275 629 G C -0.272 174.713 174.900 0.142 0.000 1.368 629 G CA -0.909 44.250 45.100 0.098 0.000 1.044 629 G HN 0.414 nan 8.290 nan 0.000 0.543 630 K N -0.870 119.640 120.400 0.183 0.000 2.371 630 K HA 0.411 4.730 4.320 -0.001 0.000 0.251 630 K C -2.047 174.762 176.600 0.348 0.000 0.934 630 K CA -0.623 55.834 56.287 0.284 0.000 0.798 630 K CB 2.843 35.514 32.500 0.284 0.000 1.204 630 K HN 0.522 nan 8.250 nan 0.000 0.427 631 Y N 3.848 124.306 120.300 0.263 0.000 2.327 631 Y HA 0.298 4.847 4.550 -0.001 0.000 0.325 631 Y C -2.618 173.387 175.900 0.175 0.000 0.999 631 Y CA -2.058 56.153 58.100 0.185 0.000 1.195 631 Y CB 1.695 40.211 38.460 0.093 0.000 1.132 631 Y HN 0.414 nan 8.280 nan 0.000 0.455 632 P HA 0.346 nan 4.420 nan 0.000 0.290 632 P C -1.241 176.111 177.300 0.086 0.000 1.276 632 P CA -0.171 62.805 63.100 -0.207 0.000 0.808 632 P CB 2.578 33.999 31.700 -0.464 0.000 0.966 633 V N 3.866 123.861 119.914 0.135 0.000 3.040 633 V HA 0.441 4.560 4.120 -0.001 0.000 0.312 633 V C 0.053 176.339 176.094 0.319 0.000 1.115 633 V CA -0.900 61.611 62.300 0.352 0.000 0.998 633 V CB 2.408 34.554 31.823 0.538 0.000 1.042 633 V HN 0.350 nan 8.190 nan 0.000 0.433 634 I N 2.886 123.687 120.570 0.386 0.000 2.330 634 I HA 0.367 4.536 4.170 -0.001 0.000 0.289 634 I C -1.045 175.288 176.117 0.360 0.000 1.001 634 I CA -0.232 61.280 61.300 0.352 0.000 1.193 634 I CB 1.060 39.193 38.000 0.222 0.000 1.345 634 I HN 0.447 nan 8.210 nan 0.000 0.461 635 F N 7.364 127.423 119.950 0.182 0.000 2.405 635 F HA 0.392 4.919 4.527 -0.001 0.000 0.355 635 F C 0.021 175.833 175.800 0.020 0.000 1.121 635 F CA -0.478 57.520 58.000 -0.003 0.000 1.112 635 F CB 0.648 39.592 39.000 -0.094 0.000 1.126 635 F HN 0.319 nan 8.300 nan 0.000 0.481 636 K N 5.705 125.745 120.400 -0.600 0.000 2.185 636 K HA 0.226 4.545 4.320 -0.001 0.000 0.269 636 K C -0.940 175.324 176.600 -0.561 0.000 0.987 636 K CA -0.704 55.349 56.287 -0.391 0.000 0.865 636 K CB 1.448 33.795 32.500 -0.255 0.000 1.090 636 K HN 0.648 nan 8.250 nan 0.000 0.450 637 H N 0.276 119.168 119.070 -0.297 0.000 2.572 637 H HA 0.270 4.825 4.556 -0.001 0.000 0.359 637 H C 0.289 175.587 175.328 -0.050 0.000 1.134 637 H CA 0.480 56.440 56.048 -0.145 0.000 1.187 637 H CB 1.884 31.649 29.762 0.005 0.000 1.597 637 H HN 0.866 nan 8.280 nan 0.000 0.524 638 G N 3.829 112.264 108.800 -0.609 0.000 2.204 638 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.244 638 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.244 638 G C -0.723 174.072 174.900 -0.174 0.000 1.062 638 G CA 0.416 45.311 45.100 -0.341 0.000 0.798 638 G HN 0.832 nan 8.290 nan 0.000 0.496 639 D N -0.484 119.804 120.400 -0.185 0.000 2.795 639 D HA 0.323 4.962 4.640 -0.001 0.000 0.206 639 D C -1.678 174.548 176.300 -0.124 0.000 1.278 639 D CA -0.558 53.368 54.000 -0.123 0.000 0.839 639 D CB 1.391 42.127 40.800 -0.106 0.000 1.700 639 D HN -0.068 nan 8.370 nan 0.000 0.549 640 D N 3.658 124.004 120.400 -0.090 0.000 2.339 640 D HA 0.197 4.836 4.640 -0.001 0.000 0.241 640 D C 0.993 177.264 176.300 -0.049 0.000 1.183 640 D CA -0.220 53.733 54.000 -0.078 0.000 0.859 640 D CB 1.026 41.788 40.800 -0.062 0.000 1.067 640 D HN 0.429 nan 8.370 nan 0.000 0.484 641 L N 3.579 124.774 121.223 -0.047 0.000 2.592 641 L HA 0.166 4.505 4.340 -0.001 0.000 0.227 641 L C 2.203 179.084 176.870 0.019 0.000 1.127 641 L CA -0.092 54.748 54.840 -0.001 0.000 0.884 641 L CB 0.112 42.174 42.059 0.005 0.000 1.065 641 L HN 0.204 nan 8.230 nan 0.000 0.457 642 R N 0.253 120.750 120.500 -0.004 0.000 2.075 642 R HA -0.181 4.158 4.340 -0.001 0.000 0.232 642 R C 2.195 178.493 176.300 -0.005 0.000 1.126 642 R CA 1.324 57.417 56.100 -0.011 0.000 0.963 642 R CB -0.088 30.194 30.300 -0.031 0.000 0.858 642 R HN 0.363 nan 8.270 nan 0.000 0.435 643 Q N 0.908 120.716 119.800 0.014 0.000 2.050 643 Q HA -0.198 4.141 4.340 -0.001 0.000 0.202 643 Q C 1.035 177.069 176.000 0.056 0.000 0.980 643 Q CA 2.158 57.981 55.803 0.034 0.000 0.840 643 Q CB 0.077 28.845 28.738 0.050 0.000 0.898 643 Q HN 0.267 nan 8.270 nan 0.000 0.424 644 D N -0.212 120.252 120.400 0.106 0.000 2.178 644 D HA -0.201 4.438 4.640 -0.001 0.000 0.201 644 D C 1.707 178.038 176.300 0.051 0.000 0.980 644 D CA 1.155 55.250 54.000 0.159 0.000 0.842 644 D CB -0.068 40.883 40.800 0.252 0.000 0.948 644 D HN 0.330 nan 8.370 nan 0.000 0.472 645 Q N -0.167 119.656 119.800 0.038 0.000 2.079 645 Q HA -0.149 4.190 4.340 -0.001 0.000 0.200 645 Q C 2.005 177.969 176.000 -0.060 0.000 0.974 645 Q CA 0.807 56.619 55.803 0.014 0.000 0.840 645 Q CB -0.062 28.695 28.738 0.031 0.000 0.898 645 Q HN 0.268 nan 8.270 nan 0.000 0.430 646 L N 0.439 121.612 121.223 -0.083 0.000 2.027 646 L HA -0.162 4.177 4.340 -0.001 0.000 0.206 646 L C 2.062 178.834 176.870 -0.165 0.000 1.074 646 L CA 1.419 56.175 54.840 -0.140 0.000 0.745 646 L CB -0.554 41.427 42.059 -0.129 0.000 0.898 646 L HN 0.279 nan 8.230 nan 0.000 0.433 647 I N -0.477 119.992 120.570 -0.169 0.000 2.163 647 I HA -0.276 3.893 4.170 -0.001 0.000 0.243 647 I C 2.501 178.410 176.117 -0.346 0.000 1.085 647 I CA 1.173 62.301 61.300 -0.287 0.000 1.347 647 I CB -1.281 36.391 38.000 -0.547 0.000 1.044 647 I HN 0.270 nan 8.210 nan 0.000 0.408 648 L N 0.628 121.654 121.223 -0.328 0.000 2.083 648 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 648 L C 2.630 179.381 176.870 -0.198 0.000 1.083 648 L CA 1.851 56.510 54.840 -0.301 0.000 0.752 648 L CB -1.264 40.626 42.059 -0.282 0.000 0.899 648 L HN 0.478 nan 8.230 nan 0.000 0.433 649 Q N -0.621 119.085 119.800 -0.157 0.000 2.224 649 Q HA -0.164 4.175 4.340 -0.001 0.000 0.203 649 Q C 1.844 177.766 176.000 -0.131 0.000 0.970 649 Q CA 1.520 57.243 55.803 -0.133 0.000 0.865 649 Q CB -0.114 28.545 28.738 -0.131 0.000 0.922 649 Q HN 0.337 nan 8.270 nan 0.000 0.445 650 I N 0.192 120.676 120.570 -0.143 0.000 2.480 650 I HA -0.086 4.083 4.170 -0.001 0.000 0.251 650 I C 2.205 178.274 176.117 -0.079 0.000 1.124 650 I CA 0.740 61.984 61.300 -0.093 0.000 1.444 650 I CB -0.676 37.289 38.000 -0.059 0.000 1.098 650 I HN 0.305 nan 8.210 nan 0.000 0.428 651 I N 0.326 120.821 120.570 -0.126 0.000 2.208 651 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 651 I C 2.731 178.781 176.117 -0.112 0.000 1.097 651 I CA 1.138 62.363 61.300 -0.125 0.000 1.363 651 I CB -0.228 37.684 38.000 -0.147 0.000 1.051 651 I HN 0.120 nan 8.210 nan 0.000 0.413 652 S N 0.580 116.212 115.700 -0.114 0.000 2.353 652 S HA -0.202 4.267 4.470 -0.001 0.000 0.222 652 S C 1.936 176.481 174.600 -0.091 0.000 1.035 652 S CA 1.553 59.694 58.200 -0.098 0.000 1.025 652 S CB -0.376 62.765 63.200 -0.099 0.000 0.902 652 S HN 0.320 nan 8.310 nan 0.000 0.440 653 L N 1.370 122.544 121.223 -0.082 0.000 2.042 653 L HA -0.021 4.318 4.340 -0.001 0.000 0.210 653 L C 2.111 178.936 176.870 -0.074 0.000 1.076 653 L CA 1.884 56.683 54.840 -0.068 0.000 0.749 653 L CB -0.648 41.396 42.059 -0.026 0.000 0.893 653 L HN 0.362 nan 8.230 nan 0.000 0.432 654 M N -1.120 118.448 119.600 -0.054 0.000 2.200 654 M HA -0.151 4.328 4.480 -0.001 0.000 0.265 654 M C 1.931 178.190 176.300 -0.070 0.000 1.066 654 M CA 1.720 56.998 55.300 -0.037 0.000 1.127 654 M CB -0.466 32.132 32.600 -0.003 0.000 1.379 654 M HN 0.278 nan 8.290 nan 0.000 0.420 655 D N 0.783 121.130 120.400 -0.089 0.000 2.097 655 D HA -0.147 4.492 4.640 -0.001 0.000 0.195 655 D C 1.816 178.061 176.300 -0.091 0.000 0.989 655 D CA 1.458 55.403 54.000 -0.093 0.000 0.827 655 D CB 0.058 40.803 40.800 -0.091 0.000 0.966 655 D HN 0.170 nan 8.370 nan 0.000 0.456 656 K N -0.170 120.171 120.400 -0.098 0.000 2.063 656 K HA -0.107 4.213 4.320 -0.001 0.000 0.208 656 K C 2.418 178.933 176.600 -0.142 0.000 1.048 656 K CA 0.740 56.962 56.287 -0.108 0.000 0.928 656 K CB -0.245 32.187 32.500 -0.113 0.000 0.713 656 K HN 0.266 nan 8.250 nan 0.000 0.442 657 L N 0.825 121.937 121.223 -0.185 0.000 2.046 657 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 657 L C 2.368 179.131 176.870 -0.178 0.000 1.077 657 L CA 1.132 55.790 54.840 -0.302 0.000 0.747 657 L CB -0.400 41.424 42.059 -0.392 0.000 0.896 657 L HN 0.174 nan 8.230 nan 0.000 0.432 658 L N -0.967 120.190 121.223 -0.110 0.000 2.109 658 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 658 L C 2.709 179.494 176.870 -0.140 0.000 1.086 658 L CA 1.042 55.816 54.840 -0.110 0.000 0.760 658 L CB -0.425 41.592 42.059 -0.071 0.000 0.910 658 L HN 0.127 nan 8.230 nan 0.000 0.437 659 R N 0.732 121.169 120.500 -0.105 0.000 2.152 659 R HA -0.179 4.161 4.340 -0.001 0.000 0.232 659 R C 2.230 178.484 176.300 -0.078 0.000 1.117 659 R CA 1.498 57.547 56.100 -0.084 0.000 0.981 659 R CB -0.172 30.087 30.300 -0.067 0.000 0.870 659 R HN 0.417 nan 8.270 nan 0.000 0.451 660 K N 0.375 120.725 120.400 -0.084 0.000 2.296 660 K HA -0.029 4.290 4.320 -0.001 0.000 0.200 660 K C 0.787 177.373 176.600 -0.022 0.000 1.048 660 K CA 1.061 57.318 56.287 -0.050 0.000 0.966 660 K CB 0.348 32.814 32.500 -0.057 0.000 0.754 660 K HN -0.035 nan 8.250 nan 0.000 0.466 661 E N 1.345 121.506 120.200 -0.064 0.000 2.370 661 E HA 0.019 4.368 4.350 -0.001 0.000 0.194 661 E C -0.488 176.011 176.600 -0.168 0.000 1.057 661 E CA -0.194 56.149 56.400 -0.095 0.000 1.011 661 E CB -0.108 29.440 29.700 -0.253 0.000 1.132 661 E HN 0.337 nan 8.360 nan 0.000 0.450 662 N N 0.539 119.181 118.700 -0.097 0.000 2.747 662 N HA -0.187 4.552 4.740 -0.001 0.000 0.249 662 N C -1.328 174.133 175.510 -0.081 0.000 1.107 662 N CA 0.260 53.272 53.050 -0.062 0.000 0.707 662 N CB -0.999 37.478 38.487 -0.017 0.000 1.054 662 N HN 0.128 nan 8.380 nan 0.000 0.555 663 L N 0.815 121.962 121.223 -0.127 0.000 2.372 663 L HA 0.447 4.786 4.340 -0.001 0.000 0.273 663 L C -0.833 175.998 176.870 -0.065 0.000 0.989 663 L CA -0.767 54.017 54.840 -0.094 0.000 0.841 663 L CB 1.506 43.485 42.059 -0.134 0.000 1.225 663 L HN 0.067 nan 8.230 nan 0.000 0.414 664 D N 4.755 125.135 120.400 -0.034 0.000 2.443 664 D HA 0.212 4.852 4.640 -0.001 0.000 0.221 664 D C 0.499 176.795 176.300 -0.007 0.000 1.097 664 D CA -0.098 53.889 54.000 -0.022 0.000 0.865 664 D CB 0.745 41.539 40.800 -0.010 0.000 1.034 664 D HN 0.571 nan 8.370 nan 0.000 0.511 665 L N 3.571 124.785 121.223 -0.014 0.000 2.682 665 L HA 0.074 4.414 4.340 -0.001 0.000 0.240 665 L C 0.749 177.637 176.870 0.031 0.000 1.178 665 L CA -0.182 54.660 54.840 0.003 0.000 0.970 665 L CB -0.318 41.729 42.059 -0.020 0.000 1.179 665 L HN 0.265 nan 8.230 nan 0.000 0.435 666 K N 0.487 120.907 120.400 0.033 0.000 3.071 666 K HA -0.186 4.133 4.320 -0.001 0.000 0.262 666 K C 0.085 176.745 176.600 0.100 0.000 0.977 666 K CA 0.717 57.041 56.287 0.062 0.000 0.721 666 K CB -2.009 30.541 32.500 0.083 0.000 1.293 666 K HN 0.406 nan 8.250 nan 0.000 0.475 667 L N -0.304 120.951 121.223 0.054 0.000 2.475 667 L HA 0.186 4.525 4.340 -0.001 0.000 0.250 667 L C 0.975 177.922 176.870 0.128 0.000 1.224 667 L CA 0.070 54.962 54.840 0.086 0.000 0.821 667 L CB 0.374 42.359 42.059 -0.124 0.000 1.141 667 L HN 0.011 nan 8.230 nan 0.000 0.494 668 T N 1.079 115.769 114.554 0.227 0.000 3.226 668 T HA 0.276 4.625 4.350 -0.001 0.000 0.378 668 T C -2.481 172.283 174.700 0.107 0.000 1.380 668 T CA -0.783 61.355 62.100 0.064 0.000 1.396 668 T CB 0.869 69.590 68.868 -0.246 0.000 1.044 668 T HN 0.321 nan 8.240 nan 0.000 0.586 669 P HA 0.232 nan 4.420 nan 0.000 0.232 669 P C -0.412 176.848 177.300 -0.068 0.000 1.814 669 P CA -0.645 62.415 63.100 -0.066 0.000 1.085 669 P CB -0.811 30.848 31.700 -0.069 0.000 1.901 670 Y N -0.318 119.995 120.300 0.022 0.000 2.379 670 Y HA 0.340 4.889 4.550 -0.002 0.000 0.337 670 Y C 0.421 176.358 175.900 0.062 0.000 1.238 670 Y CA -1.097 57.008 58.100 0.008 0.000 1.405 670 Y CB 0.482 38.924 38.460 -0.030 0.000 1.310 670 Y HN -0.041 nan 8.280 nan 0.000 0.569 671 K N 2.184 122.772 120.400 0.313 0.000 2.249 671 K HA 0.559 4.878 4.320 -0.001 0.000 0.280 671 K C -1.359 175.430 176.600 0.314 0.000 1.033 671 K CA -0.722 55.711 56.287 0.244 0.000 0.946 671 K CB 1.474 34.103 32.500 0.216 0.000 1.005 671 K HN 0.580 nan 8.250 nan 0.000 0.469 672 V N 4.396 124.456 119.914 0.242 0.000 2.569 672 V HA 0.296 4.415 4.120 -0.001 0.000 0.301 672 V C -1.265 174.964 176.094 0.224 0.000 1.044 672 V CA -0.911 61.535 62.300 0.243 0.000 0.874 672 V CB 1.585 33.533 31.823 0.209 0.000 1.002 672 V HN 0.552 nan 8.190 nan 0.000 0.424 673 L N 4.739 126.098 121.223 0.227 0.000 2.372 673 L HA 0.901 5.240 4.340 -0.001 0.000 0.273 673 L C 0.312 177.273 176.870 0.153 0.000 0.989 673 L CA -0.139 54.826 54.840 0.209 0.000 0.841 673 L CB 1.521 43.654 42.059 0.122 0.000 1.225 673 L HN 0.770 nan 8.230 nan 0.000 0.414 674 A N 2.590 125.492 122.820 0.136 0.000 2.450 674 A HA 0.488 4.807 4.320 -0.001 0.000 0.255 674 A C 0.965 178.576 177.584 0.044 0.000 1.096 674 A CA 0.389 52.461 52.037 0.058 0.000 0.778 674 A CB 0.080 19.105 19.000 0.042 0.000 1.031 674 A HN 0.887 nan 8.150 nan 0.000 0.494 675 T N -0.951 113.593 114.554 -0.017 0.000 3.023 675 T HA 0.420 4.769 4.350 -0.001 0.000 0.253 675 T C 0.579 175.308 174.700 0.049 0.000 1.038 675 T CA 0.506 62.613 62.100 0.012 0.000 0.962 675 T CB -0.156 68.748 68.868 0.061 0.000 1.018 675 T HN 1.055 nan 8.240 nan 0.000 0.521 676 S N 0.374 115.914 115.700 -0.267 0.000 2.683 676 S HA 0.383 4.852 4.470 -0.001 0.000 0.269 676 S C 0.984 175.432 174.600 -0.253 0.000 1.165 676 S CA 0.192 58.207 58.200 -0.309 0.000 0.840 676 S CB 0.849 63.639 63.200 -0.683 0.000 1.169 676 S HN 0.292 nan 8.310 nan 0.000 0.490 677 T N 0.128 114.578 114.554 -0.173 0.000 2.962 677 T HA 0.156 4.505 4.350 -0.001 0.000 0.270 677 T C 0.925 175.527 174.700 -0.164 0.000 1.088 677 T CA 0.871 62.893 62.100 -0.129 0.000 1.127 677 T CB -0.195 68.626 68.868 -0.079 0.000 0.883 677 T HN 0.358 nan 8.240 nan 0.000 0.493 678 K N 0.816 121.071 120.400 -0.241 0.000 2.402 678 K HA 0.250 4.569 4.320 -0.001 0.000 0.204 678 K C -0.294 176.154 176.600 -0.252 0.000 1.056 678 K CA -0.055 56.100 56.287 -0.221 0.000 1.069 678 K CB 0.569 32.966 32.500 -0.171 0.000 0.888 678 K HN 0.867 nan 8.250 nan 0.000 0.546 679 H N -3.406 115.551 119.070 -0.189 0.000 3.014 679 H HA 0.720 5.275 4.556 -0.001 0.000 0.337 679 H C -0.096 175.057 175.328 -0.291 0.000 1.320 679 H CA -0.916 54.947 56.048 -0.309 0.000 1.128 679 H CB 1.310 30.958 29.762 -0.190 0.000 1.862 679 H HN 0.050 nan 8.280 nan 0.000 0.536 680 G N -0.403 108.162 108.800 -0.391 0.000 2.322 680 G HA2 0.394 4.353 3.960 -0.001 0.000 0.295 680 G HA3 0.394 4.353 3.960 -0.001 0.000 0.295 680 G C -2.090 172.588 174.900 -0.370 0.000 1.369 680 G CA -1.093 43.856 45.100 -0.251 0.000 0.821 680 G HN 0.402 nan 8.290 nan 0.000 0.536 681 F N -0.147 119.835 119.950 0.053 0.000 2.440 681 F HA 0.896 5.422 4.527 -0.001 0.000 0.328 681 F C 0.646 176.518 175.800 0.119 0.000 1.070 681 F CA -0.607 57.486 58.000 0.155 0.000 1.011 681 F CB 2.337 41.423 39.000 0.144 0.000 1.226 681 F HN 0.470 nan 8.300 nan 0.000 0.491 682 M N 1.554 121.394 119.600 0.400 0.000 2.413 682 M HA 0.231 4.710 4.480 -0.001 0.000 0.287 682 M C -1.378 175.100 176.300 0.298 0.000 1.186 682 M CA -0.491 54.988 55.300 0.299 0.000 0.927 682 M CB 2.153 34.873 32.600 0.200 0.000 1.715 682 M HN 0.613 nan 8.290 nan 0.000 0.478 683 Q N 2.683 122.645 119.800 0.270 0.000 2.313 683 Q HA 0.244 4.583 4.340 -0.001 0.000 0.266 683 Q C -1.617 174.452 176.000 0.115 0.000 0.989 683 Q CA -0.004 55.932 55.803 0.221 0.000 0.890 683 Q CB 0.814 29.680 28.738 0.212 0.000 1.200 683 Q HN 0.621 nan 8.270 nan 0.000 0.396 684 F N 5.456 125.400 119.950 -0.009 0.000 2.394 684 F HA 0.369 4.895 4.527 -0.001 0.000 0.340 684 F C -0.777 174.986 175.800 -0.062 0.000 1.105 684 F CA -0.792 57.189 58.000 -0.033 0.000 1.124 684 F CB 0.663 39.660 39.000 -0.005 0.000 1.145 684 F HN 0.375 nan 8.300 nan 0.000 0.505 685 I N 6.046 126.099 120.570 -0.861 0.000 2.410 685 I HA 0.167 4.336 4.170 -0.001 0.000 0.286 685 I C -0.155 175.527 176.117 -0.725 0.000 1.009 685 I CA -0.776 60.185 61.300 -0.564 0.000 1.111 685 I CB 1.118 38.877 38.000 -0.402 0.000 1.262 685 I HN 0.617 nan 8.210 nan 0.000 0.443 686 Q N 5.625 125.244 119.800 -0.301 0.000 2.320 686 Q HA 0.146 4.485 4.340 -0.001 0.000 0.311 686 Q C -0.446 175.549 176.000 -0.008 0.000 1.083 686 Q CA 0.729 56.518 55.803 -0.023 0.000 1.001 686 Q CB 0.557 29.370 28.738 0.126 0.000 1.074 686 Q HN 0.925 nan 8.270 nan 0.000 0.379 687 S N 1.593 117.305 115.700 0.020 0.000 2.656 687 S HA 0.581 5.051 4.470 -0.001 0.000 0.265 687 S C -1.375 173.238 174.600 0.023 0.000 1.132 687 S CA -0.973 57.266 58.200 0.065 0.000 0.819 687 S CB 1.423 64.707 63.200 0.139 0.000 1.119 687 S HN 0.383 nan 8.310 nan 0.000 0.476 688 V N 2.397 122.286 119.914 -0.042 0.000 2.668 688 V HA 0.603 4.722 4.120 -0.001 0.000 0.304 688 V C -2.584 173.389 176.094 -0.203 0.000 1.071 688 V CA -1.769 60.475 62.300 -0.093 0.000 0.894 688 V CB 2.445 34.220 31.823 -0.079 0.000 1.008 688 V HN 0.882 nan 8.190 nan 0.000 0.425 689 P HA 0.096 nan 4.420 nan 0.000 0.267 689 P C 1.110 178.269 177.300 -0.235 0.000 1.205 689 P CA 0.341 63.313 63.100 -0.214 0.000 0.765 689 P CB 1.240 32.854 31.700 -0.142 0.000 0.828 690 V N 3.568 123.322 119.914 -0.268 0.000 2.363 690 V HA -0.354 3.765 4.120 -0.001 0.000 0.254 690 V C 2.546 178.524 176.094 -0.193 0.000 1.074 690 V CA 2.824 64.970 62.300 -0.257 0.000 1.069 690 V CB -1.534 30.153 31.823 -0.226 0.000 0.659 690 V HN 0.684 nan 8.190 nan 0.000 0.455 691 A N -0.287 122.447 122.820 -0.144 0.000 1.851 691 A HA -0.312 4.007 4.320 -0.001 0.000 0.216 691 A C 2.296 179.823 177.584 -0.094 0.000 1.195 691 A CA 2.104 54.082 52.037 -0.098 0.000 0.622 691 A CB -0.632 18.330 19.000 -0.063 0.000 0.831 691 A HN 0.634 nan 8.150 nan 0.000 0.444 692 E N -0.381 119.763 120.200 -0.092 0.000 2.209 692 E HA -0.132 4.217 4.350 -0.001 0.000 0.196 692 E C 1.788 178.338 176.600 -0.082 0.000 0.993 692 E CA 1.245 57.605 56.400 -0.067 0.000 0.819 692 E CB -0.153 29.518 29.700 -0.049 0.000 0.745 692 E HN 0.318 nan 8.360 nan 0.000 0.477 693 V N 0.633 120.443 119.914 -0.172 0.000 2.261 693 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 693 V C 2.271 178.304 176.094 -0.102 0.000 1.047 693 V CA 1.336 63.500 62.300 -0.227 0.000 1.015 693 V CB -0.427 31.085 31.823 -0.518 0.000 0.642 693 V HN 0.295 nan 8.190 nan 0.000 0.446 694 L N 0.505 121.659 121.223 -0.115 0.000 1.989 694 L HA -0.192 4.147 4.340 -0.001 0.000 0.211 694 L C 2.390 179.236 176.870 -0.039 0.000 1.071 694 L CA 2.338 57.135 54.840 -0.072 0.000 0.749 694 L CB -1.336 40.674 42.059 -0.081 0.000 0.890 694 L HN 0.491 nan 8.230 nan 0.000 0.431 695 D N -0.470 119.906 120.400 -0.040 0.000 2.154 695 D HA -0.251 4.388 4.640 -0.001 0.000 0.190 695 D C 1.889 178.189 176.300 -0.000 0.000 1.003 695 D CA 2.432 56.419 54.000 -0.021 0.000 0.849 695 D CB -0.086 40.701 40.800 -0.021 0.000 0.942 695 D HN 0.429 nan 8.370 nan 0.000 0.446 696 T N -4.004 110.560 114.554 0.017 0.000 3.040 696 T HA 0.205 4.554 4.350 -0.001 0.000 0.250 696 T C 0.985 175.725 174.700 0.066 0.000 1.058 696 T CA 0.017 62.145 62.100 0.047 0.000 0.988 696 T CB 0.367 69.280 68.868 0.076 0.000 0.993 696 T HN 0.047 nan 8.240 nan 0.000 0.519 697 E N -0.206 120.030 120.200 0.059 0.000 2.712 697 E HA 0.275 4.624 4.350 -0.001 0.000 0.221 697 E C 1.491 178.107 176.600 0.027 0.000 0.943 697 E CA 0.503 56.945 56.400 0.070 0.000 1.259 697 E CB 0.759 30.558 29.700 0.165 0.000 1.167 697 E HN 0.498 nan 8.360 nan 0.000 0.569 698 G N 2.337 111.137 108.800 0.001 0.000 2.435 698 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.245 698 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.245 698 G C 0.488 175.368 174.900 -0.033 0.000 1.073 698 G CA 0.938 46.027 45.100 -0.017 0.000 0.638 698 G HN 0.702 nan 8.290 nan 0.000 0.521 699 S N -1.537 114.140 115.700 -0.038 0.000 2.567 699 S HA 0.678 5.147 4.470 -0.001 0.000 0.270 699 S C 0.751 175.283 174.600 -0.113 0.000 1.152 699 S CA -0.082 58.076 58.200 -0.070 0.000 0.835 699 S CB 0.993 64.162 63.200 -0.051 0.000 1.115 699 S HN 0.470 nan 8.310 nan 0.000 0.459 700 I N 1.543 121.988 120.570 -0.209 0.000 2.315 700 I HA -0.169 4.001 4.170 -0.001 0.000 0.248 700 I C 2.784 178.609 176.117 -0.486 0.000 1.117 700 I CA 1.017 62.061 61.300 -0.427 0.000 1.404 700 I CB -0.320 37.360 38.000 -0.534 0.000 1.071 700 I HN 0.670 nan 8.210 nan 0.000 0.419 701 Q N 0.743 120.392 119.800 -0.252 0.000 2.014 701 Q HA -0.254 4.085 4.340 -0.001 0.000 0.207 701 Q C 2.029 178.015 176.000 -0.022 0.000 0.993 701 Q CA 1.909 57.657 55.803 -0.092 0.000 0.850 701 Q CB -0.635 28.084 28.738 -0.031 0.000 0.916 701 Q HN 0.506 nan 8.270 nan 0.000 0.417 702 N N 0.540 119.229 118.700 -0.018 0.000 2.037 702 N HA -0.195 4.544 4.740 -0.001 0.000 0.196 702 N C 1.424 176.959 175.510 0.041 0.000 1.034 702 N CA 1.287 54.343 53.050 0.010 0.000 0.861 702 N CB -0.657 37.838 38.487 0.015 0.000 1.039 702 N HN 0.187 nan 8.380 nan 0.000 0.427 703 F N 0.368 120.257 119.950 -0.101 0.000 2.091 703 F HA -0.205 4.321 4.527 -0.002 0.000 0.299 703 F C 1.827 177.726 175.800 0.164 0.000 1.103 703 F CA 1.403 59.397 58.000 -0.010 0.000 1.228 703 F CB -0.306 38.587 39.000 -0.179 0.000 0.984 703 F HN -0.043 nan 8.300 nan 0.000 0.477 704 F N 0.613 120.632 119.950 0.115 0.000 2.186 704 F HA -0.050 4.477 4.527 -0.001 0.000 0.299 704 F C 2.493 178.266 175.800 -0.047 0.000 1.090 704 F CA 1.149 59.163 58.000 0.024 0.000 1.307 704 F CB -1.302 37.720 39.000 0.037 0.000 1.019 704 F HN -0.095 nan 8.300 nan 0.000 0.489 705 R N 0.201 120.779 120.500 0.130 0.000 2.091 705 R HA -0.169 4.170 4.340 -0.001 0.000 0.238 705 R C 2.285 178.534 176.300 -0.085 0.000 1.136 705 R CA 1.342 57.454 56.100 0.020 0.000 0.959 705 R CB -0.410 29.891 30.300 0.002 0.000 0.856 705 R HN 0.169 nan 8.270 nan 0.000 0.437 706 K N -0.118 120.165 120.400 -0.195 0.000 2.148 706 K HA -0.145 4.174 4.320 -0.001 0.000 0.204 706 K C 1.207 177.436 176.600 -0.619 0.000 1.050 706 K CA 1.474 57.491 56.287 -0.451 0.000 0.942 706 K CB 0.171 32.279 32.500 -0.654 0.000 0.724 706 K HN 0.268 nan 8.250 nan 0.000 0.446 707 Y N -1.494 118.696 120.300 -0.182 0.000 2.483 707 Y HA 0.291 4.840 4.550 -0.001 0.000 0.258 707 Y C 0.509 176.364 175.900 -0.075 0.000 1.083 707 Y CA -0.122 57.879 58.100 -0.165 0.000 1.283 707 Y CB 1.051 39.323 38.460 -0.313 0.000 1.178 707 Y HN -0.045 nan 8.280 nan 0.000 0.515 708 A N 1.494 124.361 122.820 0.078 0.000 3.082 708 A HA 0.452 4.771 4.320 -0.001 0.000 0.328 708 A C -3.029 174.568 177.584 0.022 0.000 1.089 708 A CA -1.306 50.754 52.037 0.039 0.000 0.802 708 A CB 0.066 19.070 19.000 0.006 0.000 1.138 708 A HN -0.118 nan 8.150 nan 0.000 0.474 709 P HA 0.367 nan 4.420 nan 0.000 0.298 709 P C -0.476 176.824 177.300 -0.001 0.000 1.365 709 P CA -0.091 63.008 63.100 -0.002 0.000 0.835 709 P CB 1.643 33.328 31.700 -0.025 0.000 0.948 710 S N 2.223 117.926 115.700 0.005 0.000 2.473 710 S HA 0.246 4.715 4.470 -0.001 0.000 0.307 710 S C 1.234 175.837 174.600 0.006 0.000 1.094 710 S CA -0.371 57.831 58.200 0.004 0.000 1.070 710 S CB 1.129 64.332 63.200 0.004 0.000 1.019 710 S HN 0.314 nan 8.310 nan 0.000 0.480 711 E N 3.938 124.140 120.200 0.004 0.000 2.054 711 E HA -0.220 4.129 4.350 -0.001 0.000 0.225 711 E C 0.482 177.086 176.600 0.007 0.000 1.048 711 E CA 2.444 58.846 56.400 0.004 0.000 0.899 711 E CB -0.032 29.671 29.700 0.004 0.000 0.801 711 E HN 0.759 nan 8.360 nan 0.000 0.495 712 N N -0.374 118.331 118.700 0.009 0.000 2.238 712 N HA 0.236 4.975 4.740 -0.001 0.000 0.222 712 N C -0.386 175.133 175.510 0.015 0.000 1.133 712 N CA 0.470 53.527 53.050 0.011 0.000 0.854 712 N CB 1.221 39.715 38.487 0.011 0.000 1.041 712 N HN 0.189 nan 8.380 nan 0.000 0.510 713 G N 0.897 109.706 108.800 0.015 0.000 2.667 713 G HA2 0.237 4.196 3.960 -0.001 0.000 0.250 713 G HA3 0.237 4.196 3.960 -0.001 0.000 0.250 713 G C -2.425 172.490 174.900 0.025 0.000 1.212 713 G CA -0.857 44.254 45.100 0.019 0.000 0.874 713 G HN -0.007 nan 8.290 nan 0.000 0.561 714 P HA 0.063 nan 4.420 nan 0.000 0.263 714 P C 0.087 177.414 177.300 0.044 0.000 1.195 714 P CA 0.272 63.397 63.100 0.041 0.000 0.762 714 P CB 0.076 31.808 31.700 0.053 0.000 0.799 715 N N 2.621 121.343 118.700 0.038 0.000 2.696 715 N HA -0.235 4.505 4.740 -0.001 0.000 0.249 715 N C 0.731 176.262 175.510 0.036 0.000 1.090 715 N CA 0.676 53.748 53.050 0.036 0.000 0.716 715 N CB -1.587 36.926 38.487 0.045 0.000 1.020 715 N HN 0.860 nan 8.380 nan 0.000 0.548 716 G N -0.685 108.132 108.800 0.029 0.000 2.198 716 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.257 716 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.257 716 G C -0.103 174.815 174.900 0.030 0.000 1.042 716 G CA 0.363 45.477 45.100 0.023 0.000 0.791 716 G HN 0.496 nan 8.290 nan 0.000 0.502 717 I N 0.500 121.092 120.570 0.036 0.000 2.498 717 I HA 0.414 4.583 4.170 -0.001 0.000 0.290 717 I C 0.905 177.024 176.117 0.002 0.000 1.032 717 I CA -0.870 60.452 61.300 0.036 0.000 1.073 717 I CB 2.026 40.071 38.000 0.075 0.000 1.251 717 I HN 0.159 nan 8.210 nan 0.000 0.426 718 S N 4.590 120.279 115.700 -0.018 0.000 2.885 718 S HA -0.028 4.441 4.470 -0.001 0.000 0.334 718 S C 1.405 175.983 174.600 -0.037 0.000 1.224 718 S CA 0.384 58.566 58.200 -0.029 0.000 1.080 718 S CB 0.523 63.698 63.200 -0.041 0.000 0.801 718 S HN 0.752 nan 8.310 nan 0.000 0.510 719 A N 4.842 127.655 122.820 -0.012 0.000 1.917 719 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 719 A C 2.067 179.647 177.584 -0.006 0.000 1.182 719 A CA 1.903 53.940 52.037 -0.000 0.000 0.633 719 A CB -0.828 18.179 19.000 0.011 0.000 0.819 719 A HN 0.970 nan 8.150 nan 0.000 0.448 720 E N -0.523 119.670 120.200 -0.012 0.000 2.058 720 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 720 E C 1.955 178.537 176.600 -0.031 0.000 0.997 720 E CA 1.545 57.939 56.400 -0.010 0.000 0.801 720 E CB -0.144 29.552 29.700 -0.006 0.000 0.746 720 E HN 0.350 nan 8.360 nan 0.000 0.450 721 V N 0.787 120.650 119.914 -0.085 0.000 2.358 721 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 721 V C 2.355 178.321 176.094 -0.214 0.000 1.047 721 V CA 1.799 63.984 62.300 -0.191 0.000 1.035 721 V CB -0.337 31.288 31.823 -0.332 0.000 0.658 721 V HN 0.388 nan 8.190 nan 0.000 0.452 722 M N 0.692 120.200 119.600 -0.152 0.000 2.296 722 M HA -0.135 4.344 4.480 -0.001 0.000 0.265 722 M C 1.634 177.990 176.300 0.094 0.000 1.064 722 M CA 2.024 57.307 55.300 -0.029 0.000 1.109 722 M CB -0.756 31.853 32.600 0.015 0.000 1.396 722 M HN 0.453 nan 8.290 nan 0.000 0.430 723 D N -1.291 119.144 120.400 0.057 0.000 2.097 723 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 723 D C 1.500 177.861 176.300 0.101 0.000 0.984 723 D CA 2.027 56.075 54.000 0.079 0.000 0.826 723 D CB -0.042 40.788 40.800 0.050 0.000 0.973 723 D HN 0.434 nan 8.370 nan 0.000 0.460 724 T N -0.983 113.622 114.554 0.085 0.000 2.746 724 T HA -0.186 4.163 4.350 -0.001 0.000 0.267 724 T C 1.652 176.460 174.700 0.179 0.000 1.039 724 T CA 1.319 63.483 62.100 0.108 0.000 1.142 724 T CB -0.825 68.093 68.868 0.084 0.000 0.866 724 T HN 0.302 nan 8.240 nan 0.000 0.444 725 Y N 2.030 122.371 120.300 0.068 0.000 2.097 725 Y HA -0.214 4.335 4.550 -0.001 0.000 0.282 725 Y C 2.443 178.457 175.900 0.189 0.000 1.152 725 Y CA 1.166 59.360 58.100 0.157 0.000 1.136 725 Y CB -0.602 37.968 38.460 0.183 0.000 0.975 725 Y HN -0.049 nan 8.280 nan 0.000 0.498 726 V N 0.722 120.793 119.914 0.262 0.000 2.282 726 V HA -0.369 3.750 4.120 -0.001 0.000 0.249 726 V C 2.205 178.407 176.094 0.180 0.000 1.057 726 V CA 2.480 64.906 62.300 0.211 0.000 1.032 726 V CB -0.635 31.329 31.823 0.234 0.000 0.645 726 V HN 0.373 nan 8.190 nan 0.000 0.447 727 K N 0.599 121.078 120.400 0.132 0.000 2.057 727 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 727 K C 2.411 179.074 176.600 0.104 0.000 1.050 727 K CA 1.656 58.000 56.287 0.096 0.000 0.935 727 K CB -0.321 32.224 32.500 0.074 0.000 0.715 727 K HN 0.652 nan 8.250 nan 0.000 0.439 728 S N 0.340 116.115 115.700 0.125 0.000 2.387 728 S HA -0.135 4.334 4.470 -0.001 0.000 0.226 728 S C 2.285 177.029 174.600 0.241 0.000 1.026 728 S CA 0.967 59.287 58.200 0.201 0.000 0.972 728 S CB -0.692 62.668 63.200 0.267 0.000 0.814 728 S HN 0.300 nan 8.310 nan 0.000 0.477 729 C N 2.276 121.636 119.300 0.101 0.000 2.413 729 C HA 0.111 4.570 4.460 -0.001 0.000 0.276 729 C C 3.345 178.569 174.990 0.390 0.000 1.248 729 C CA 0.707 59.825 59.018 0.167 0.000 1.742 729 C CB -1.765 25.941 27.740 -0.058 0.000 2.017 729 C HN 0.767 nan 8.230 nan 0.000 0.481 730 A N 0.728 123.744 122.820 0.327 0.000 1.902 730 A HA 0.063 4.382 4.320 -0.001 0.000 0.217 730 A C 2.393 179.984 177.584 0.011 0.000 1.181 730 A CA 2.155 54.200 52.037 0.012 0.000 0.623 730 A CB -1.256 17.627 19.000 -0.196 0.000 0.818 730 A HN 0.550 nan 8.150 nan 0.000 0.443 731 G N -1.801 107.021 108.800 0.036 0.000 2.433 731 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.216 731 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.216 731 G C 1.493 176.366 174.900 -0.044 0.000 1.186 731 G CA 1.190 46.264 45.100 -0.043 0.000 0.779 731 G HN 0.494 nan 8.290 nan 0.000 0.543 732 Y N 0.011 120.370 120.300 0.099 0.000 2.293 732 Y HA -0.063 4.486 4.550 -0.001 0.000 0.291 732 Y C 3.026 178.926 175.900 0.001 0.000 1.137 732 Y CA 0.542 58.684 58.100 0.071 0.000 1.202 732 Y CB -0.761 37.809 38.460 0.184 0.000 0.990 732 Y HN 0.326 nan 8.280 nan 0.000 0.537 733 C N -0.765 118.675 119.300 0.233 0.000 2.413 733 C HA -0.184 4.276 4.460 -0.001 0.000 0.278 733 C C 2.700 177.760 174.990 0.117 0.000 1.224 733 C CA 1.597 60.718 59.018 0.170 0.000 1.732 733 C CB -1.220 26.665 27.740 0.242 0.000 2.050 733 C HN 0.348 nan 8.230 nan 0.000 0.463 734 V N 1.219 121.182 119.914 0.081 0.000 2.332 734 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 734 V C 2.368 178.571 176.094 0.182 0.000 1.055 734 V CA 2.494 64.870 62.300 0.126 0.000 1.038 734 V CB -0.642 31.250 31.823 0.117 0.000 0.651 734 V HN 0.609 nan 8.190 nan 0.000 0.450 735 I N 0.846 121.473 120.570 0.095 0.000 2.163 735 I HA -0.236 3.933 4.170 -0.001 0.000 0.240 735 I C 2.773 178.916 176.117 0.044 0.000 1.081 735 I CA 2.100 63.430 61.300 0.051 0.000 1.353 735 I CB -0.750 37.232 38.000 -0.030 0.000 1.054 735 I HN 0.518 nan 8.210 nan 0.000 0.407 736 T N -1.321 113.269 114.554 0.060 0.000 2.833 736 T HA -0.278 4.071 4.350 -0.001 0.000 0.269 736 T C 1.868 176.596 174.700 0.045 0.000 1.054 736 T CA 1.229 63.352 62.100 0.039 0.000 1.135 736 T CB -0.844 67.982 68.868 -0.069 0.000 0.869 736 T HN 0.440 nan 8.240 nan 0.000 0.466 737 Y N 2.063 122.348 120.300 -0.025 0.000 2.145 737 Y HA -0.004 4.545 4.550 -0.001 0.000 0.286 737 Y C 2.016 177.881 175.900 -0.058 0.000 1.145 737 Y CA 0.793 58.868 58.100 -0.041 0.000 1.148 737 Y CB -0.566 37.851 38.460 -0.071 0.000 0.981 737 Y HN 0.211 nan 8.280 nan 0.000 0.507 738 I N 0.051 120.398 120.570 -0.372 0.000 2.179 738 I HA -0.308 3.861 4.170 -0.001 0.000 0.242 738 I C 1.959 177.821 176.117 -0.425 0.000 1.088 738 I CA 1.473 62.447 61.300 -0.543 0.000 1.357 738 I CB -0.298 37.500 38.000 -0.338 0.000 1.051 738 I HN 0.226 nan 8.210 nan 0.000 0.409 739 L N 0.452 121.541 121.223 -0.223 0.000 2.591 739 L HA 0.202 4.542 4.340 -0.001 0.000 0.228 739 L C 1.220 178.025 176.870 -0.108 0.000 1.133 739 L CA 0.224 54.975 54.840 -0.149 0.000 0.880 739 L CB -0.658 41.382 42.059 -0.031 0.000 1.033 739 L HN 0.443 nan 8.230 nan 0.000 0.450 740 G N 1.227 109.950 108.800 -0.129 0.000 2.350 740 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.298 740 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.298 740 G C 0.019 174.937 174.900 0.030 0.000 1.037 740 G CA 0.008 45.069 45.100 -0.064 0.000 1.074 740 G HN 0.119 nan 8.290 nan 0.000 0.511 741 V N 0.507 120.464 119.914 0.071 0.000 2.455 741 V HA 0.643 4.762 4.120 -0.001 0.000 0.273 741 V C 1.318 177.482 176.094 0.116 0.000 1.045 741 V CA 0.476 62.867 62.300 0.152 0.000 0.976 741 V CB 1.095 33.055 31.823 0.227 0.000 0.993 741 V HN 0.737 nan 8.190 nan 0.000 0.475 742 G N 2.386 111.265 108.800 0.132 0.000 2.753 742 G HA2 0.514 4.473 3.960 -0.001 0.000 0.285 742 G HA3 0.514 4.473 3.960 -0.001 0.000 0.285 742 G C -0.046 174.840 174.900 -0.023 0.000 1.344 742 G CA -0.265 44.865 45.100 0.049 0.000 1.050 742 G HN 0.720 nan 8.290 nan 0.000 0.532 743 D N -1.901 118.393 120.400 -0.177 0.000 2.699 743 D HA -0.123 4.516 4.640 -0.001 0.000 0.239 743 D C 0.596 176.806 176.300 -0.151 0.000 1.136 743 D CA 0.281 54.152 54.000 -0.214 0.000 0.668 743 D CB -0.263 40.378 40.800 -0.265 0.000 1.060 743 D HN 0.179 nan 8.370 nan 0.000 0.429 744 R N 0.819 121.254 120.500 -0.109 0.000 4.141 744 R HA 0.214 4.553 4.340 -0.001 0.000 0.281 744 R C 0.285 176.500 176.300 -0.142 0.000 1.608 744 R CA -0.388 55.636 56.100 -0.126 0.000 1.426 744 R CB -0.913 29.390 30.300 0.006 0.000 1.432 744 R HN 0.617 nan 8.270 nan 0.000 0.708 745 H N -2.558 116.452 119.070 -0.101 0.000 2.598 745 H HA 0.151 4.706 4.556 -0.001 0.000 0.371 745 H C 0.873 176.116 175.328 -0.141 0.000 1.468 745 H CA -0.509 55.473 56.048 -0.111 0.000 1.454 745 H CB 0.793 30.492 29.762 -0.104 0.000 1.579 745 H HN 0.062 nan 8.280 nan 0.000 0.611 746 L N -0.208 121.047 121.223 0.052 0.000 2.591 746 L HA 0.015 4.354 4.340 -0.001 0.000 0.228 746 L C 0.576 177.406 176.870 -0.067 0.000 1.133 746 L CA 0.486 55.283 54.840 -0.071 0.000 0.880 746 L CB -0.178 41.839 42.059 -0.071 0.000 1.033 746 L HN 0.715 nan 8.230 nan 0.000 0.450 747 D N 0.067 120.532 120.400 0.107 0.000 2.349 747 D HA -0.034 4.605 4.640 -0.001 0.000 0.215 747 D C 1.015 177.207 176.300 -0.180 0.000 1.016 747 D CA 0.566 54.575 54.000 0.015 0.000 0.870 747 D CB 0.217 41.119 40.800 0.170 0.000 0.917 747 D HN 0.480 nan 8.370 nan 0.000 0.524 748 N N -0.217 118.235 118.700 -0.413 0.000 2.236 748 N HA 0.088 4.827 4.740 -0.001 0.000 0.196 748 N C -0.380 174.805 175.510 -0.542 0.000 1.114 748 N CA -0.151 52.607 53.050 -0.487 0.000 0.859 748 N CB 0.776 38.894 38.487 -0.615 0.000 0.982 748 N HN -0.095 nan 8.380 nan 0.000 0.493 749 L N 1.592 122.497 121.223 -0.530 0.000 2.287 749 L HA 0.386 4.725 4.340 -0.001 0.000 0.287 749 L C -1.001 175.532 176.870 -0.561 0.000 1.022 749 L CA -0.484 53.975 54.840 -0.635 0.000 0.814 749 L CB 1.240 42.983 42.059 -0.527 0.000 1.217 749 L HN -0.052 nan 8.230 nan 0.000 0.420 750 L N 4.722 125.473 121.223 -0.787 0.000 2.334 750 L HA 0.591 4.930 4.340 -0.001 0.000 0.276 750 L C -0.466 176.083 176.870 -0.535 0.000 1.014 750 L CA -0.314 54.050 54.840 -0.793 0.000 0.815 750 L CB 1.732 43.015 42.059 -1.294 0.000 1.268 750 L HN 0.414 nan 8.230 nan 0.000 0.428 751 L N 1.455 122.527 121.223 -0.251 0.000 2.362 751 L HA 0.717 5.056 4.340 -0.001 0.000 0.271 751 L C -0.026 176.926 176.870 0.136 0.000 1.002 751 L CA -0.450 54.386 54.840 -0.006 0.000 0.818 751 L CB 2.418 44.402 42.059 -0.126 0.000 1.298 751 L HN 0.780 nan 8.230 nan 0.000 0.420 752 T N -1.816 112.917 114.554 0.299 0.000 2.945 752 T HA 0.369 4.718 4.350 -0.001 0.000 0.286 752 T C 0.557 175.489 174.700 0.386 0.000 1.025 752 T CA -0.904 61.369 62.100 0.289 0.000 1.039 752 T CB 1.649 70.663 68.868 0.242 0.000 1.068 752 T HN 0.570 nan 8.240 nan 0.000 0.497 753 K N 0.411 120.986 120.400 0.292 0.000 2.432 753 K HA -0.006 4.313 4.320 -0.001 0.000 0.196 753 K C 1.953 178.650 176.600 0.161 0.000 1.038 753 K CA 1.048 57.486 56.287 0.253 0.000 0.986 753 K CB -0.336 32.171 32.500 0.011 0.000 0.782 753 K HN 0.857 nan 8.250 nan 0.000 0.485 754 T N -2.079 112.554 114.554 0.132 0.000 3.160 754 T HA 0.112 4.461 4.350 -0.001 0.000 0.257 754 T C 1.415 176.136 174.700 0.035 0.000 1.147 754 T CA 0.587 62.727 62.100 0.067 0.000 1.064 754 T CB 0.051 68.961 68.868 0.069 0.000 0.949 754 T HN 0.378 nan 8.240 nan 0.000 0.526 755 G N 0.927 109.786 108.800 0.098 0.000 2.159 755 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.227 755 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.227 755 G C -0.058 175.035 174.900 0.321 0.000 0.986 755 G CA -0.164 44.959 45.100 0.039 0.000 0.651 755 G HN 0.629 nan 8.290 nan 0.000 0.523 756 K N 0.133 120.714 120.400 0.302 0.000 2.339 756 K HA 0.541 4.860 4.320 -0.001 0.000 0.286 756 K C 0.010 176.852 176.600 0.404 0.000 1.050 756 K CA -0.392 56.089 56.287 0.323 0.000 0.956 756 K CB 1.088 33.747 32.500 0.265 0.000 0.990 756 K HN 0.258 nan 8.250 nan 0.000 0.475 757 L N 5.572 127.011 121.223 0.361 0.000 2.317 757 L HA 0.574 4.913 4.340 -0.001 0.000 0.281 757 L C -1.130 175.896 176.870 0.260 0.000 1.024 757 L CA -0.460 54.523 54.840 0.238 0.000 0.810 757 L CB 0.451 42.568 42.059 0.097 0.000 1.240 757 L HN 0.578 nan 8.230 nan 0.000 0.427 758 F N 1.388 121.230 119.950 -0.181 0.000 2.662 758 F HA 0.551 5.077 4.527 -0.001 0.000 0.312 758 F C -1.184 174.334 175.800 -0.470 0.000 1.113 758 F CA -1.001 56.678 58.000 -0.536 0.000 0.951 758 F CB 1.111 39.990 39.000 -0.203 0.000 1.344 758 F HN 0.339 nan 8.300 nan 0.000 0.462 759 H N 2.096 120.859 119.070 -0.511 0.000 2.472 759 H HA 0.744 5.299 4.556 -0.001 0.000 0.338 759 H C -0.449 174.868 175.328 -0.017 0.000 1.133 759 H CA -0.351 55.532 56.048 -0.275 0.000 1.216 759 H CB 2.459 32.148 29.762 -0.120 0.000 1.497 759 H HN 0.822 nan 8.280 nan 0.000 0.500 760 I N -1.200 119.252 120.570 -0.197 0.000 3.206 760 I HA 0.397 4.566 4.170 -0.001 0.000 0.313 760 I C -0.626 175.105 176.117 -0.643 0.000 1.103 760 I CA -1.060 60.126 61.300 -0.189 0.000 0.985 760 I CB 2.259 40.247 38.000 -0.020 0.000 1.240 760 I HN 0.496 nan 8.210 nan 0.000 0.464 761 D N 1.730 121.862 120.400 -0.447 0.000 4.161 761 D HA -0.208 4.431 4.640 -0.001 0.000 0.246 761 D C -1.267 174.784 176.300 -0.416 0.000 1.064 761 D CA 0.584 54.410 54.000 -0.290 0.000 1.187 761 D CB -0.939 39.744 40.800 -0.195 0.000 0.871 761 D HN 0.554 nan 8.370 nan 0.000 0.413 762 F N 1.443 121.457 119.950 0.108 0.000 2.980 762 F HA 0.423 4.950 4.527 -0.001 0.000 0.299 762 F C 2.126 177.978 175.800 0.087 0.000 1.211 762 F CA -0.012 58.051 58.000 0.106 0.000 1.328 762 F CB 0.572 39.629 39.000 0.095 0.000 1.154 762 F HN 0.353 nan 8.300 nan 0.000 0.528 763 G N -0.345 108.548 108.800 0.156 0.000 2.442 763 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.219 763 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.219 763 G C 0.119 174.989 174.900 -0.049 0.000 1.141 763 G CA 0.625 45.761 45.100 0.059 0.000 0.763 763 G HN 0.371 nan 8.290 nan 0.000 0.554 764 Y N 0.333 120.678 120.300 0.074 0.000 2.328 764 Y HA 0.589 5.138 4.550 -0.001 0.000 0.336 764 Y C 0.332 176.291 175.900 0.099 0.000 0.960 764 Y CA -1.273 56.869 58.100 0.070 0.000 1.134 764 Y CB 1.396 39.884 38.460 0.047 0.000 1.166 764 Y HN 0.189 nan 8.280 nan 0.000 0.464 765 I N -0.744 119.942 120.570 0.194 0.000 3.264 765 I HA 0.580 4.749 4.170 -0.001 0.000 0.315 765 I C -0.420 175.747 176.117 0.082 0.000 1.154 765 I CA -1.602 59.788 61.300 0.150 0.000 0.962 765 I CB 2.360 40.449 38.000 0.148 0.000 1.265 765 I HN 0.580 nan 8.210 nan 0.000 0.463 766 L N 2.133 123.371 121.223 0.026 0.000 3.634 766 L HA -0.222 4.117 4.340 -0.001 0.000 0.423 766 L C 1.024 177.889 176.870 -0.008 0.000 1.253 766 L CA 0.713 55.533 54.840 -0.034 0.000 0.885 766 L CB -2.308 39.726 42.059 -0.042 0.000 1.789 766 L HN 1.361 nan 8.230 nan 0.000 0.904 767 G N -1.200 107.610 108.800 0.016 0.000 2.217 767 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.246 767 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.246 767 G C 0.448 175.386 174.900 0.064 0.000 0.990 767 G CA 0.361 45.477 45.100 0.026 0.000 0.627 767 G HN 0.435 nan 8.290 nan 0.000 0.522 768 R N 0.875 121.437 120.500 0.103 0.000 2.643 768 R HA 0.500 4.839 4.340 -0.001 0.000 0.270 768 R C -0.545 175.887 176.300 0.220 0.000 1.061 768 R CA 0.833 57.038 56.100 0.175 0.000 1.107 768 R CB 0.320 30.743 30.300 0.206 0.000 0.999 768 R HN 0.363 nan 8.270 nan 0.000 0.460 769 D N 0.685 121.199 120.400 0.189 0.000 2.648 769 D HA 0.227 4.866 4.640 -0.001 0.000 0.244 769 D C -2.163 174.058 176.300 -0.132 0.000 1.244 769 D CA -1.078 52.878 54.000 -0.074 0.000 0.772 769 D CB 1.900 42.663 40.800 -0.061 0.000 1.379 769 D HN 0.181 nan 8.370 nan 0.000 0.428 770 P HA 0.116 nan 4.420 nan 0.000 0.236 770 P C -0.594 176.663 177.300 -0.072 0.000 1.177 770 P CA 0.619 63.611 63.100 -0.180 0.000 0.773 770 P CB 0.288 31.829 31.700 -0.266 0.000 0.878 771 K N 0.468 120.823 120.400 -0.076 0.000 2.318 771 K HA 0.404 4.723 4.320 -0.001 0.000 0.249 771 K C -2.631 173.959 176.600 -0.017 0.000 0.942 771 K CA -2.364 53.899 56.287 -0.039 0.000 0.808 771 K CB 1.303 33.775 32.500 -0.047 0.000 1.189 771 K HN -0.131 nan 8.250 nan 0.000 0.428 772 P HA 0.012 nan 4.420 nan 0.000 0.266 772 P C -0.101 177.201 177.300 0.003 0.000 1.195 772 P CA -0.011 63.091 63.100 0.004 0.000 0.768 772 P CB 0.333 32.035 31.700 0.004 0.000 0.838 773 L N 0.519 121.748 121.223 0.011 0.000 3.826 773 L HA -0.170 4.170 4.340 -0.001 0.000 0.566 773 L C -1.474 175.403 176.870 0.011 0.000 1.217 773 L CA -0.546 54.303 54.840 0.014 0.000 0.823 773 L CB -1.726 40.341 42.059 0.013 0.000 1.381 773 L HN 0.440 nan 8.230 nan 0.000 0.825 774 P HA 0.335 nan 4.420 nan 0.000 0.274 774 P C -2.227 175.087 177.300 0.024 0.000 1.231 774 P CA -1.076 62.030 63.100 0.010 0.000 0.790 774 P CB 0.168 31.872 31.700 0.006 0.000 0.951 775 P HA 0.242 nan 4.420 nan 0.000 0.279 775 P C -2.077 175.258 177.300 0.059 0.000 1.239 775 P CA -1.700 61.422 63.100 0.037 0.000 0.789 775 P CB -0.160 31.556 31.700 0.028 0.000 0.933 776 P HA -0.133 nan 4.420 nan 0.000 0.219 776 P C 0.605 178.021 177.300 0.193 0.000 1.151 776 P CA 1.802 64.993 63.100 0.152 0.000 0.850 776 P CB 0.057 31.871 31.700 0.190 0.000 0.784 777 M N -0.676 118.983 119.600 0.099 0.000 2.253 777 M HA 0.197 4.677 4.480 -0.001 0.000 0.314 777 M C -0.169 176.167 176.300 0.060 0.000 1.019 777 M CA -0.651 54.696 55.300 0.077 0.000 0.932 777 M CB 2.301 34.887 32.600 -0.022 0.000 1.606 777 M HN -0.376 nan 8.290 nan 0.000 0.430 778 K N 5.351 125.796 120.400 0.075 0.000 2.403 778 K HA 0.446 4.765 4.320 -0.001 0.000 0.235 778 K C -0.320 176.326 176.600 0.076 0.000 1.142 778 K CA -0.102 56.223 56.287 0.063 0.000 1.114 778 K CB 0.028 32.568 32.500 0.067 0.000 1.777 778 K HN 0.679 nan 8.250 nan 0.000 0.424 779 L N 0.670 121.931 121.223 0.064 0.000 2.543 779 L HA 0.313 4.652 4.340 -0.001 0.000 0.231 779 L C 0.597 177.479 176.870 0.020 0.000 1.194 779 L CA -0.472 54.407 54.840 0.065 0.000 0.823 779 L CB 0.398 42.507 42.059 0.085 0.000 1.374 779 L HN 0.458 nan 8.230 nan 0.000 0.507 780 N N -1.232 117.468 118.700 0.000 0.000 2.600 780 N HA 0.098 4.837 4.740 -0.001 0.000 0.272 780 N C 0.152 175.622 175.510 -0.068 0.000 1.095 780 N CA 0.391 53.417 53.050 -0.041 0.000 0.993 780 N CB 1.779 40.251 38.487 -0.025 0.000 1.603 780 N HN 0.510 nan 8.380 nan 0.000 0.526 781 K N 2.460 122.765 120.400 -0.159 0.000 2.059 781 K HA -0.200 4.119 4.320 -0.001 0.000 0.212 781 K C 1.454 178.007 176.600 -0.078 0.000 1.050 781 K CA 2.191 58.319 56.287 -0.265 0.000 0.927 781 K CB -0.852 31.388 32.500 -0.433 0.000 0.714 781 K HN 0.826 nan 8.250 nan 0.000 0.447 782 E N -0.048 120.114 120.200 -0.063 0.000 2.285 782 E HA -0.058 4.291 4.350 -0.001 0.000 0.194 782 E C 2.150 178.771 176.600 0.034 0.000 0.997 782 E CA 1.009 57.397 56.400 -0.020 0.000 0.845 782 E CB -0.398 29.269 29.700 -0.056 0.000 0.782 782 E HN 0.654 nan 8.360 nan 0.000 0.491 783 M N 1.044 120.670 119.600 0.044 0.000 2.080 783 M HA -0.155 4.324 4.480 -0.001 0.000 0.260 783 M C 2.329 178.718 176.300 0.148 0.000 1.068 783 M CA 1.543 56.910 55.300 0.113 0.000 1.109 783 M CB -0.168 32.443 32.600 0.018 0.000 1.342 783 M HN -0.019 nan 8.290 nan 0.000 0.405 784 V N 0.006 119.977 119.914 0.094 0.000 2.453 784 V HA -0.203 3.916 4.120 -0.001 0.000 0.247 784 V C 1.905 178.073 176.094 0.124 0.000 1.048 784 V CA 1.693 64.057 62.300 0.107 0.000 1.049 784 V CB -0.853 31.076 31.823 0.175 0.000 0.672 784 V HN 0.487 nan 8.190 nan 0.000 0.457 785 E N 0.813 121.096 120.200 0.138 0.000 2.274 785 E HA -0.084 4.265 4.350 -0.001 0.000 0.194 785 E C 2.303 178.930 176.600 0.045 0.000 0.996 785 E CA 0.997 57.453 56.400 0.093 0.000 0.840 785 E CB -0.334 29.421 29.700 0.091 0.000 0.772 785 E HN 0.651 nan 8.360 nan 0.000 0.491 786 G N 1.132 109.960 108.800 0.047 0.000 2.443 786 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.219 786 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.219 786 G C 1.534 176.465 174.900 0.052 0.000 1.131 786 G CA 0.338 45.400 45.100 -0.064 0.000 0.775 786 G HN 0.107 nan 8.290 nan 0.000 0.547 787 M N -0.412 119.321 119.600 0.221 0.000 2.388 787 M HA 0.235 4.714 4.480 -0.001 0.000 0.265 787 M C 1.553 177.931 176.300 0.129 0.000 1.088 787 M CA 1.021 56.458 55.300 0.228 0.000 1.134 787 M CB 0.571 33.315 32.600 0.240 0.000 1.384 787 M HN 0.321 nan 8.290 nan 0.000 0.447 788 G N 0.821 109.665 108.800 0.073 0.000 2.245 788 G HA2 0.165 4.125 3.960 -0.001 0.000 0.130 788 G HA3 0.165 4.125 3.960 -0.001 0.000 0.130 788 G C 0.274 175.151 174.900 -0.039 0.000 1.040 788 G CA -0.329 44.787 45.100 0.026 0.000 0.713 788 G HN 0.842 nan 8.290 nan 0.000 0.488 789 G N -1.153 107.593 108.800 -0.089 0.000 2.819 789 G HA2 0.211 4.170 3.960 -0.001 0.000 0.682 789 G HA3 0.211 4.170 3.960 -0.001 0.000 0.682 789 G C 1.288 175.942 174.900 -0.410 0.000 1.481 789 G CA 0.838 45.764 45.100 -0.290 0.000 0.904 789 G HN 2.025 nan 8.290 nan 0.000 0.563 790 T N -2.259 111.870 114.554 -0.708 0.000 2.848 790 T HA -0.189 4.160 4.350 -0.001 0.000 0.269 790 T C 1.896 176.378 174.700 -0.363 0.000 1.081 790 T CA 2.390 63.969 62.100 -0.868 0.000 1.125 790 T CB -0.118 68.334 68.868 -0.694 0.000 0.848 790 T HN 0.592 nan 8.240 nan 0.000 0.503 791 Q N 1.620 121.285 119.800 -0.224 0.000 2.269 791 Q HA 0.168 4.507 4.340 -0.001 0.000 0.201 791 Q C 1.751 177.755 176.000 0.007 0.000 0.946 791 Q CA 0.732 56.487 55.803 -0.079 0.000 0.877 791 Q CB -0.276 28.410 28.738 -0.085 0.000 0.963 791 Q HN 0.840 nan 8.270 nan 0.000 0.472 792 S N 1.194 116.908 115.700 0.023 0.000 2.587 792 S HA -0.014 4.455 4.470 -0.001 0.000 0.260 792 S C 1.124 175.804 174.600 0.133 0.000 1.353 792 S CA 0.005 58.251 58.200 0.077 0.000 0.995 792 S CB 0.766 64.018 63.200 0.086 0.000 0.912 792 S HN 0.359 nan 8.310 nan 0.000 0.568 793 E N 0.117 120.383 120.200 0.110 0.000 2.400 793 E HA -0.070 4.280 4.350 -0.001 0.000 0.195 793 E C 1.521 178.194 176.600 0.122 0.000 1.012 793 E CA 0.221 56.687 56.400 0.109 0.000 0.875 793 E CB -0.341 29.406 29.700 0.078 0.000 0.859 793 E HN 0.653 nan 8.360 nan 0.000 0.498 794 Q N 0.524 120.407 119.800 0.139 0.000 2.135 794 Q HA -0.176 4.163 4.340 -0.001 0.000 0.204 794 Q C 1.687 177.815 176.000 0.213 0.000 0.981 794 Q CA 1.664 57.568 55.803 0.167 0.000 0.856 794 Q CB -0.587 28.259 28.738 0.180 0.000 0.902 794 Q HN 0.480 nan 8.270 nan 0.000 0.425 795 Y N 0.584 120.944 120.300 0.100 0.000 2.242 795 Y HA -0.213 4.336 4.550 -0.001 0.000 0.291 795 Y C 1.924 177.923 175.900 0.165 0.000 1.137 795 Y CA 1.295 59.463 58.100 0.114 0.000 1.181 795 Y CB 0.101 38.587 38.460 0.044 0.000 0.989 795 Y HN 0.062 nan 8.280 nan 0.000 0.527 796 Q N 0.392 120.239 119.800 0.079 0.000 2.020 796 Q HA -0.224 4.115 4.340 -0.001 0.000 0.202 796 Q C 2.220 178.184 176.000 -0.060 0.000 0.982 796 Q CA 1.952 57.747 55.803 -0.014 0.000 0.838 796 Q CB -0.596 28.180 28.738 0.063 0.000 0.899 796 Q HN 0.530 nan 8.270 nan 0.000 0.423 797 E N 0.467 120.677 120.200 0.018 0.000 2.077 797 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 797 E C 1.742 178.329 176.600 -0.021 0.000 0.989 797 E CA 0.844 57.251 56.400 0.012 0.000 0.800 797 E CB -0.571 29.166 29.700 0.061 0.000 0.746 797 E HN 0.275 nan 8.360 nan 0.000 0.452 798 F N 1.400 121.269 119.950 -0.135 0.000 2.043 798 F HA -0.257 4.269 4.527 -0.001 0.000 0.297 798 F C 2.137 177.746 175.800 -0.318 0.000 1.118 798 F CA 2.432 60.324 58.000 -0.181 0.000 1.202 798 F CB -0.367 38.540 39.000 -0.156 0.000 0.965 798 F HN -0.045 nan 8.300 nan 0.000 0.482 799 R N 0.475 120.605 120.500 -0.617 0.000 2.096 799 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 799 R C 2.540 178.086 176.300 -1.256 0.000 1.127 799 R CA 1.949 57.462 56.100 -0.979 0.000 0.968 799 R CB -0.830 29.045 30.300 -0.709 0.000 0.861 799 R HN 0.409 nan 8.270 nan 0.000 0.440 800 K N 1.154 121.143 120.400 -0.685 0.000 2.032 800 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 800 K C 1.998 178.419 176.600 -0.298 0.000 1.048 800 K CA 1.573 57.635 56.287 -0.376 0.000 0.927 800 K CB -0.679 31.758 32.500 -0.104 0.000 0.712 800 K HN 0.217 nan 8.250 nan 0.000 0.441 801 Q N -0.437 119.178 119.800 -0.309 0.000 2.119 801 Q HA -0.058 4.281 4.340 -0.001 0.000 0.201 801 Q C 2.500 178.371 176.000 -0.215 0.000 0.972 801 Q CA 1.432 57.122 55.803 -0.189 0.000 0.847 801 Q CB -0.726 27.919 28.738 -0.155 0.000 0.903 801 Q HN 0.724 nan 8.270 nan 0.000 0.433 802 C N 0.399 119.422 119.300 -0.461 0.000 2.425 802 C HA -0.142 4.317 4.460 -0.001 0.000 0.277 802 C C 2.546 177.513 174.990 -0.037 0.000 1.280 802 C CA 0.290 59.099 59.018 -0.349 0.000 1.744 802 C CB -1.215 26.169 27.740 -0.593 0.000 1.989 802 C HN 0.422 nan 8.230 nan 0.000 0.491 803 Y N 1.818 122.074 120.300 -0.074 0.000 2.114 803 Y HA -0.165 4.384 4.550 -0.001 0.000 0.284 803 Y C 2.776 178.733 175.900 0.095 0.000 1.143 803 Y CA 1.619 59.738 58.100 0.031 0.000 1.135 803 Y CB -1.890 36.569 38.460 -0.002 0.000 0.980 803 Y HN 0.302 nan 8.280 nan 0.000 0.499 804 T N 0.523 115.220 114.554 0.239 0.000 2.622 804 T HA -0.257 4.092 4.350 -0.001 0.000 0.266 804 T C 2.280 177.171 174.700 0.318 0.000 1.047 804 T CA 1.837 64.073 62.100 0.226 0.000 1.159 804 T CB -1.003 67.997 68.868 0.221 0.000 0.863 804 T HN 0.406 nan 8.240 nan 0.000 0.422 805 A N 1.377 124.352 122.820 0.259 0.000 1.896 805 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 805 A C 2.071 179.859 177.584 0.340 0.000 1.206 805 A CA 2.157 54.349 52.037 0.259 0.000 0.647 805 A CB -1.218 17.870 19.000 0.147 0.000 0.828 805 A HN 0.451 nan 8.150 nan 0.000 0.455 806 F N 0.206 120.252 119.950 0.160 0.000 2.146 806 F HA -0.066 4.460 4.527 -0.001 0.000 0.298 806 F C 2.012 177.925 175.800 0.189 0.000 1.096 806 F CA 1.448 59.564 58.000 0.192 0.000 1.275 806 F CB -0.419 38.686 39.000 0.174 0.000 1.008 806 F HN 0.148 nan 8.300 nan 0.000 0.480 807 L N -0.806 120.481 121.223 0.108 0.000 1.994 807 L HA -0.277 4.062 4.340 -0.001 0.000 0.208 807 L C 2.757 179.565 176.870 -0.103 0.000 1.071 807 L CA 1.463 56.250 54.840 -0.089 0.000 0.745 807 L CB -1.146 40.847 42.059 -0.110 0.000 0.892 807 L HN 0.174 nan 8.230 nan 0.000 0.431 808 H N 0.057 119.161 119.070 0.058 0.000 2.319 808 H HA -0.188 4.367 4.556 -0.001 0.000 0.297 808 H C 2.375 177.786 175.328 0.139 0.000 1.097 808 H CA 1.644 57.745 56.048 0.090 0.000 1.285 808 H CB -0.280 29.563 29.762 0.135 0.000 1.368 808 H HN 0.318 nan 8.280 nan 0.000 0.495 809 L N 0.264 121.662 121.223 0.292 0.000 2.201 809 L HA -0.126 4.213 4.340 -0.001 0.000 0.212 809 L C 2.687 179.639 176.870 0.138 0.000 1.105 809 L CA 0.690 55.717 54.840 0.311 0.000 0.775 809 L CB -0.210 42.076 42.059 0.378 0.000 0.913 809 L HN 0.167 nan 8.230 nan 0.000 0.440 810 R N -0.380 120.090 120.500 -0.050 0.000 2.152 810 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 810 R C 2.353 178.442 176.300 -0.352 0.000 1.117 810 R CA 0.821 56.739 56.100 -0.303 0.000 0.981 810 R CB -0.126 29.986 30.300 -0.313 0.000 0.870 810 R HN 0.338 nan 8.270 nan 0.000 0.451 811 R N -0.336 119.993 120.500 -0.284 0.000 2.096 811 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 811 R C 1.129 177.113 176.300 -0.528 0.000 1.127 811 R CA 1.291 57.134 56.100 -0.429 0.000 0.968 811 R CB -0.272 29.702 30.300 -0.543 0.000 0.861 811 R HN 0.351 nan 8.270 nan 0.000 0.440 812 Y N 0.961 121.176 120.300 -0.141 0.000 2.470 812 Y HA 0.051 4.600 4.550 -0.001 0.000 0.284 812 Y C 2.274 178.038 175.900 -0.227 0.000 1.188 812 Y CA 0.002 58.030 58.100 -0.119 0.000 1.269 812 Y CB -0.145 38.300 38.460 -0.024 0.000 1.094 812 Y HN 0.059 nan 8.280 nan 0.000 0.518 813 S N 1.372 116.822 115.700 -0.418 0.000 2.427 813 S HA -0.413 4.056 4.470 -0.001 0.000 0.261 813 S C 2.145 176.595 174.600 -0.249 0.000 1.091 813 S CA 2.592 60.387 58.200 -0.676 0.000 1.251 813 S CB -0.498 62.279 63.200 -0.704 0.000 1.160 813 S HN 0.576 nan 8.310 nan 0.000 0.436 814 N N 1.299 119.906 118.700 -0.155 0.000 2.061 814 N HA -0.083 4.656 4.740 -0.001 0.000 0.193 814 N C 1.671 177.171 175.510 -0.018 0.000 1.030 814 N CA 1.500 54.510 53.050 -0.066 0.000 0.856 814 N CB -0.934 37.520 38.487 -0.056 0.000 1.023 814 N HN 0.465 nan 8.380 nan 0.000 0.424 815 L N 1.227 122.453 121.223 0.004 0.000 1.955 815 L HA -0.083 4.256 4.340 -0.001 0.000 0.213 815 L C 1.978 178.875 176.870 0.045 0.000 1.072 815 L CA 1.559 56.402 54.840 0.004 0.000 0.755 815 L CB -0.831 41.265 42.059 0.062 0.000 0.888 815 L HN 0.211 nan 8.230 nan 0.000 0.432 816 I N -1.094 119.546 120.570 0.116 0.000 2.208 816 I HA -0.354 3.816 4.170 -0.001 0.000 0.245 816 I C 2.494 178.812 176.117 0.335 0.000 1.097 816 I CA 1.472 62.915 61.300 0.239 0.000 1.363 816 I CB -0.468 37.752 38.000 0.366 0.000 1.051 816 I HN 0.339 nan 8.210 nan 0.000 0.413 817 L N 0.308 121.675 121.223 0.240 0.000 2.005 817 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 817 L C 2.342 179.328 176.870 0.194 0.000 1.072 817 L CA 1.423 56.404 54.840 0.236 0.000 0.744 817 L CB -0.765 41.367 42.059 0.122 0.000 0.895 817 L HN 0.259 nan 8.230 nan 0.000 0.433 818 N N 0.205 118.964 118.700 0.097 0.000 2.137 818 N HA -0.198 4.541 4.740 -0.001 0.000 0.190 818 N C 1.870 177.413 175.510 0.056 0.000 1.017 818 N CA 1.234 54.317 53.050 0.056 0.000 0.859 818 N CB -0.380 38.099 38.487 -0.013 0.000 1.002 818 N HN 0.248 nan 8.380 nan 0.000 0.428 819 L N -1.063 120.180 121.223 0.034 0.000 2.083 819 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 819 L C 1.661 178.489 176.870 -0.070 0.000 1.083 819 L CA 0.950 55.761 54.840 -0.048 0.000 0.752 819 L CB -0.348 41.649 42.059 -0.105 0.000 0.899 819 L HN 0.108 nan 8.230 nan 0.000 0.433 820 F N -0.245 119.729 119.950 0.039 0.000 2.407 820 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 820 F C 2.646 178.484 175.800 0.062 0.000 1.097 820 F CA 1.034 59.061 58.000 0.045 0.000 1.422 820 F CB -0.318 38.710 39.000 0.047 0.000 1.067 820 F HN -0.002 nan 8.300 nan 0.000 0.539 821 S N 0.155 115.991 115.700 0.227 0.000 2.402 821 S HA -0.122 4.347 4.470 -0.001 0.000 0.229 821 S C 2.029 176.741 174.600 0.186 0.000 1.021 821 S CA 0.871 59.184 58.200 0.189 0.000 0.974 821 S CB -0.401 62.895 63.200 0.160 0.000 0.800 821 S HN 0.329 nan 8.310 nan 0.000 0.484 822 L N 0.616 121.933 121.223 0.156 0.000 2.395 822 L HA 0.117 4.456 4.340 -0.001 0.000 0.218 822 L C 1.717 178.684 176.870 0.162 0.000 1.130 822 L CA 0.544 55.500 54.840 0.194 0.000 0.826 822 L CB -0.257 41.875 42.059 0.122 0.000 0.941 822 L HN 0.319 nan 8.230 nan 0.000 0.451 823 M N -0.776 118.886 119.600 0.103 0.000 2.495 823 M HA 0.022 4.502 4.480 -0.001 0.000 0.237 823 M C 2.223 178.596 176.300 0.122 0.000 1.131 823 M CA 0.546 55.888 55.300 0.070 0.000 1.032 823 M CB -0.594 32.002 32.600 -0.006 0.000 1.513 823 M HN 0.180 nan 8.290 nan 0.000 0.488 824 V N -1.323 118.692 119.914 0.169 0.000 2.568 824 V HA -0.161 3.958 4.120 -0.001 0.000 0.253 824 V C 0.808 176.982 176.094 0.133 0.000 1.072 824 V CA 1.773 64.164 62.300 0.152 0.000 1.084 824 V CB -0.736 31.174 31.823 0.146 0.000 0.676 824 V HN 0.244 nan 8.190 nan 0.000 0.469 825 D N 1.186 121.682 120.400 0.160 0.000 2.427 825 D HA 0.497 5.136 4.640 -0.001 0.000 0.224 825 D C 0.801 177.146 176.300 0.074 0.000 1.157 825 D CA 0.646 54.720 54.000 0.123 0.000 0.828 825 D CB 0.551 41.452 40.800 0.169 0.000 0.974 825 D HN 0.675 nan 8.370 nan 0.000 0.498 826 A N 0.791 123.646 122.820 0.059 0.000 2.351 826 A HA 0.227 4.546 4.320 -0.001 0.000 0.257 826 A C 0.610 178.205 177.584 0.018 0.000 1.087 826 A CA -0.426 51.624 52.037 0.022 0.000 0.798 826 A CB 0.365 19.370 19.000 0.007 0.000 1.033 826 A HN -0.046 nan 8.150 nan 0.000 0.488 827 N N 1.250 119.949 118.700 -0.001 0.000 3.245 827 N HA 0.270 5.009 4.740 -0.001 0.000 0.296 827 N C -1.138 174.366 175.510 -0.010 0.000 1.254 827 N CA 0.439 53.488 53.050 -0.003 0.000 1.190 827 N CB -0.152 38.329 38.487 -0.011 0.000 1.460 827 N HN 0.526 nan 8.380 nan 0.000 0.538 828 I N 1.097 121.668 120.570 0.001 0.000 2.382 828 I HA 0.237 4.406 4.170 -0.001 0.000 0.286 828 I C -1.417 174.704 176.117 0.006 0.000 1.002 828 I CA -2.248 59.053 61.300 0.002 0.000 1.135 828 I CB 2.563 40.569 38.000 0.011 0.000 1.288 828 I HN 0.007 nan 8.210 nan 0.000 0.448 829 P HA -0.233 nan 4.420 nan 0.000 0.216 829 P C 0.689 177.982 177.300 -0.011 0.000 1.167 829 P CA 1.603 64.691 63.100 -0.020 0.000 0.933 829 P CB 0.201 31.874 31.700 -0.046 0.000 0.793 830 D N -1.700 118.696 120.400 -0.006 0.000 2.264 830 D HA -0.064 4.575 4.640 -0.001 0.000 0.208 830 D C 1.880 178.198 176.300 0.030 0.000 0.966 830 D CA 0.770 54.775 54.000 0.007 0.000 0.864 830 D CB -0.548 40.263 40.800 0.018 0.000 0.933 830 D HN 0.246 nan 8.370 nan 0.000 0.499 831 I N 0.565 121.162 120.570 0.045 0.000 2.339 831 I HA -0.099 4.070 4.170 -0.001 0.000 0.245 831 I C 2.350 178.494 176.117 0.045 0.000 1.096 831 I CA 0.631 61.968 61.300 0.062 0.000 1.408 831 I CB -0.221 37.834 38.000 0.092 0.000 1.092 831 I HN -0.097 nan 8.210 nan 0.000 0.423 832 A N 0.993 123.833 122.820 0.033 0.000 2.084 832 A HA -0.172 4.147 4.320 -0.001 0.000 0.221 832 A C 2.315 179.912 177.584 0.021 0.000 1.161 832 A CA 1.385 53.438 52.037 0.027 0.000 0.653 832 A CB -0.823 18.187 19.000 0.017 0.000 0.802 832 A HN 0.391 nan 8.150 nan 0.000 0.457 833 L N -1.292 119.940 121.223 0.016 0.000 1.994 833 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 833 L C 0.658 177.538 176.870 0.017 0.000 1.071 833 L CA 1.312 56.159 54.840 0.013 0.000 0.745 833 L CB -0.176 41.889 42.059 0.009 0.000 0.892 833 L HN 0.416 nan 8.230 nan 0.000 0.431 834 E N -1.085 119.127 120.200 0.021 0.000 2.873 834 E HA 0.130 4.479 4.350 -0.001 0.000 0.232 834 E C -1.834 174.785 176.600 0.031 0.000 1.123 834 E CA -1.445 54.968 56.400 0.021 0.000 0.809 834 E CB 1.190 30.899 29.700 0.015 0.000 1.366 834 E HN 0.059 nan 8.360 nan 0.000 0.400 835 P HA -0.222 nan 4.420 nan 0.000 0.216 835 P C 0.513 177.845 177.300 0.052 0.000 1.157 835 P CA 1.334 64.466 63.100 0.053 0.000 0.880 835 P CB 0.369 32.100 31.700 0.051 0.000 0.791 836 D N -0.959 119.464 120.400 0.038 0.000 2.348 836 D HA -0.067 4.572 4.640 -0.001 0.000 0.216 836 D C 1.462 177.778 176.300 0.026 0.000 0.970 836 D CA 1.007 55.028 54.000 0.035 0.000 0.889 836 D CB -0.208 40.607 40.800 0.024 0.000 0.912 836 D HN 0.246 nan 8.370 nan 0.000 0.524 837 K N -1.275 119.136 120.400 0.018 0.000 2.373 837 K HA 0.157 4.476 4.320 -0.001 0.000 0.200 837 K C 1.670 178.265 176.600 -0.009 0.000 1.054 837 K CA 0.125 56.414 56.287 0.003 0.000 1.065 837 K CB 0.589 33.088 32.500 -0.003 0.000 0.886 837 K HN -0.108 nan 8.250 nan 0.000 0.546 838 T N 0.698 115.257 114.554 0.007 0.000 2.635 838 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 838 T C 1.902 176.561 174.700 -0.067 0.000 1.040 838 T CA 1.806 63.898 62.100 -0.012 0.000 1.156 838 T CB -0.333 68.572 68.868 0.062 0.000 0.863 838 T HN -0.073 nan 8.240 nan 0.000 0.430 839 V N 1.599 121.509 119.914 -0.007 0.000 2.261 839 V HA -0.175 3.944 4.120 -0.001 0.000 0.246 839 V C 2.550 178.616 176.094 -0.048 0.000 1.047 839 V CA 1.678 63.972 62.300 -0.011 0.000 1.015 839 V CB -0.612 31.244 31.823 0.055 0.000 0.642 839 V HN 0.427 nan 8.190 nan 0.000 0.446 840 K N 0.321 120.702 120.400 -0.031 0.000 2.063 840 K HA -0.246 4.073 4.320 -0.001 0.000 0.208 840 K C 2.247 178.811 176.600 -0.059 0.000 1.048 840 K CA 1.745 58.012 56.287 -0.033 0.000 0.928 840 K CB -0.149 32.335 32.500 -0.027 0.000 0.713 840 K HN 0.437 nan 8.250 nan 0.000 0.442 841 K N 0.112 120.460 120.400 -0.086 0.000 2.103 841 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 841 K C 2.024 178.515 176.600 -0.183 0.000 1.048 841 K CA 1.400 57.618 56.287 -0.115 0.000 0.930 841 K CB 0.011 32.443 32.500 -0.114 0.000 0.716 841 K HN 0.020 nan 8.250 nan 0.000 0.444 842 V N 1.233 120.999 119.914 -0.246 0.000 2.346 842 V HA -0.215 3.904 4.120 -0.001 0.000 0.244 842 V C 2.467 178.457 176.094 -0.174 0.000 1.037 842 V CA 1.492 63.596 62.300 -0.327 0.000 1.029 842 V CB -0.461 31.055 31.823 -0.512 0.000 0.663 842 V HN 0.358 nan 8.190 nan 0.000 0.454 843 Q N -0.041 119.749 119.800 -0.017 0.000 2.077 843 Q HA -0.290 4.049 4.340 -0.001 0.000 0.206 843 Q C 2.030 178.097 176.000 0.111 0.000 0.989 843 Q CA 2.206 58.096 55.803 0.145 0.000 0.853 843 Q CB -0.183 28.603 28.738 0.079 0.000 0.907 843 Q HN 0.621 nan 8.270 nan 0.000 0.418 844 D N 0.262 120.668 120.400 0.010 0.000 2.123 844 D HA -0.172 4.467 4.640 -0.001 0.000 0.196 844 D C 1.732 178.049 176.300 0.029 0.000 0.992 844 D CA 1.058 55.066 54.000 0.013 0.000 0.833 844 D CB -0.065 40.728 40.800 -0.013 0.000 0.954 844 D HN 0.196 nan 8.370 nan 0.000 0.455 845 K N 0.205 120.553 120.400 -0.087 0.000 2.280 845 K HA -0.104 4.215 4.320 -0.001 0.000 0.202 845 K C 1.916 178.586 176.600 0.117 0.000 1.047 845 K CA 0.329 56.531 56.287 -0.142 0.000 0.942 845 K CB -0.428 31.705 32.500 -0.612 0.000 0.739 845 K HN 0.241 nan 8.250 nan 0.000 0.457 846 F N 1.382 121.423 119.950 0.152 0.000 2.407 846 F HA 0.010 4.536 4.527 -0.001 0.000 0.299 846 F C 0.514 176.381 175.800 0.111 0.000 1.097 846 F CA 0.294 58.366 58.000 0.120 0.000 1.422 846 F CB -0.037 38.953 39.000 -0.018 0.000 1.067 846 F HN -0.083 nan 8.300 nan 0.000 0.539 847 R N 0.605 121.263 120.500 0.263 0.000 3.251 847 R HA -0.219 4.120 4.340 -0.001 0.000 0.249 847 R C 0.973 177.315 176.300 0.071 0.000 0.949 847 R CA 0.226 56.390 56.100 0.105 0.000 0.645 847 R CB -2.587 27.742 30.300 0.047 0.000 1.065 847 R HN 0.392 nan 8.270 nan 0.000 0.452 848 L N 0.148 121.413 121.223 0.069 0.000 2.191 848 L HA -0.212 4.127 4.340 -0.001 0.000 0.212 848 L C 2.182 179.053 176.870 0.001 0.000 1.103 848 L CA 1.883 56.730 54.840 0.011 0.000 0.769 848 L CB -0.382 41.679 42.059 0.003 0.000 0.908 848 L HN 0.308 nan 8.230 nan 0.000 0.438 849 D N 0.327 120.729 120.400 0.004 0.000 2.263 849 D HA -0.123 4.516 4.640 -0.001 0.000 0.208 849 D C 0.878 177.175 176.300 -0.006 0.000 0.971 849 D CA 0.773 54.772 54.000 -0.002 0.000 0.867 849 D CB -0.252 40.542 40.800 -0.009 0.000 0.929 849 D HN 0.254 nan 8.370 nan 0.000 0.492 850 L N 0.738 121.957 121.223 -0.007 0.000 2.399 850 L HA 0.291 4.630 4.340 -0.001 0.000 0.265 850 L C 0.996 177.868 176.870 0.003 0.000 1.089 850 L CA -0.865 53.977 54.840 0.003 0.000 0.802 850 L CB 1.532 43.602 42.059 0.018 0.000 1.180 850 L HN 0.004 nan 8.230 nan 0.000 0.454 851 S N -1.041 114.662 115.700 0.005 0.000 2.707 851 S HA 0.185 4.654 4.470 -0.001 0.000 0.276 851 S C 0.374 174.976 174.600 0.002 0.000 1.179 851 S CA -0.707 57.488 58.200 -0.008 0.000 0.992 851 S CB 1.303 64.496 63.200 -0.012 0.000 1.030 851 S HN 0.584 nan 8.310 nan 0.000 0.554 852 D N 0.622 121.011 120.400 -0.017 0.000 2.149 852 D HA -0.081 4.558 4.640 -0.001 0.000 0.198 852 D C 1.721 178.022 176.300 0.002 0.000 0.990 852 D CA 1.706 55.698 54.000 -0.014 0.000 0.839 852 D CB -0.392 40.382 40.800 -0.045 0.000 0.948 852 D HN 0.839 nan 8.370 nan 0.000 0.460 853 E N 1.158 121.353 120.200 -0.008 0.000 2.017 853 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 853 E C 1.768 178.382 176.600 0.022 0.000 0.997 853 E CA 1.379 57.771 56.400 -0.012 0.000 0.804 853 E CB -0.043 29.643 29.700 -0.023 0.000 0.757 853 E HN 0.263 nan 8.360 nan 0.000 0.448 854 E N 0.148 120.372 120.200 0.040 0.000 2.110 854 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 854 E C 2.086 178.782 176.600 0.160 0.000 0.988 854 E CA 0.975 57.429 56.400 0.090 0.000 0.804 854 E CB -0.260 29.476 29.700 0.061 0.000 0.745 854 E HN 0.434 nan 8.360 nan 0.000 0.458 855 A N 0.939 123.851 122.820 0.153 0.000 1.908 855 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 855 A C 2.506 180.264 177.584 0.290 0.000 1.181 855 A CA 1.496 53.704 52.037 0.285 0.000 0.627 855 A CB -0.702 18.445 19.000 0.245 0.000 0.818 855 A HN 0.144 nan 8.150 nan 0.000 0.445 856 V N -0.545 119.437 119.914 0.114 0.000 2.427 856 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 856 V C 2.444 178.446 176.094 -0.153 0.000 1.051 856 V CA 2.043 64.281 62.300 -0.103 0.000 1.048 856 V CB -1.094 30.566 31.823 -0.271 0.000 0.666 856 V HN 0.788 nan 8.190 nan 0.000 0.456 857 H N -0.879 118.134 119.070 -0.094 0.000 2.333 857 H HA -0.207 4.348 4.556 -0.001 0.000 0.302 857 H C 2.345 177.677 175.328 0.006 0.000 1.075 857 H CA 2.154 58.164 56.048 -0.064 0.000 1.348 857 H CB -0.033 29.717 29.762 -0.020 0.000 1.393 857 H HN 0.499 nan 8.280 nan 0.000 0.509 858 Y N 0.988 121.258 120.300 -0.049 0.000 2.207 858 Y HA -0.277 4.273 4.550 -0.001 0.000 0.287 858 Y C 2.609 178.416 175.900 -0.155 0.000 1.156 858 Y CA 2.037 60.083 58.100 -0.090 0.000 1.182 858 Y CB -0.322 38.149 38.460 0.019 0.000 0.979 858 Y HN 0.234 nan 8.280 nan 0.000 0.521 859 M N 0.557 120.014 119.600 -0.239 0.000 2.156 859 M HA -0.138 4.341 4.480 -0.001 0.000 0.264 859 M C 2.329 178.484 176.300 -0.241 0.000 1.067 859 M CA 1.974 57.037 55.300 -0.394 0.000 1.131 859 M CB -0.757 31.724 32.600 -0.198 0.000 1.368 859 M HN 0.453 nan 8.290 nan 0.000 0.416 860 Q N -0.581 119.171 119.800 -0.081 0.000 2.061 860 Q HA -0.176 4.163 4.340 -0.001 0.000 0.204 860 Q C 1.849 177.762 176.000 -0.145 0.000 0.984 860 Q CA 2.382 58.188 55.803 0.005 0.000 0.846 860 Q CB -0.134 28.599 28.738 -0.009 0.000 0.902 860 Q HN 0.638 nan 8.270 nan 0.000 0.421 861 S N 1.096 116.619 115.700 -0.295 0.000 2.359 861 S HA -0.210 4.260 4.470 -0.001 0.000 0.223 861 S C 1.942 176.393 174.600 -0.249 0.000 1.039 861 S CA 1.508 59.538 58.200 -0.283 0.000 1.042 861 S CB -0.500 62.507 63.200 -0.321 0.000 0.915 861 S HN 0.377 nan 8.310 nan 0.000 0.439 862 L N 0.894 121.880 121.223 -0.393 0.000 2.012 862 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 862 L C 2.323 179.083 176.870 -0.183 0.000 1.073 862 L CA 1.398 56.023 54.840 -0.358 0.000 0.748 862 L CB -0.639 41.068 42.059 -0.586 0.000 0.891 862 L HN 0.324 nan 8.230 nan 0.000 0.431 863 I N -0.370 120.113 120.570 -0.146 0.000 2.286 863 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 863 I C 2.028 178.204 176.117 0.098 0.000 1.115 863 I CA 1.071 62.374 61.300 0.004 0.000 1.392 863 I CB -0.469 37.543 38.000 0.020 0.000 1.065 863 I HN 0.273 nan 8.210 nan 0.000 0.418 864 D N 0.880 121.316 120.400 0.060 0.000 2.117 864 D HA -0.178 4.461 4.640 -0.001 0.000 0.197 864 D C 2.090 178.445 176.300 0.092 0.000 0.987 864 D CA 1.108 55.165 54.000 0.095 0.000 0.829 864 D CB -0.237 40.582 40.800 0.033 0.000 0.961 864 D HN 0.364 nan 8.370 nan 0.000 0.460 865 E N 0.157 120.374 120.200 0.028 0.000 2.077 865 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 865 E C 1.987 178.646 176.600 0.098 0.000 0.989 865 E CA 0.983 57.408 56.400 0.042 0.000 0.800 865 E CB 0.128 29.820 29.700 -0.014 0.000 0.746 865 E HN 0.116 nan 8.360 nan 0.000 0.452 866 S N -0.051 115.694 115.700 0.075 0.000 2.404 866 S HA -0.046 4.423 4.470 -0.001 0.000 0.223 866 S C 2.090 176.752 174.600 0.104 0.000 1.040 866 S CA 0.358 58.601 58.200 0.071 0.000 0.957 866 S CB 0.191 63.418 63.200 0.046 0.000 0.826 866 S HN 0.039 nan 8.310 nan 0.000 0.491 867 V N 1.615 121.626 119.914 0.162 0.000 2.759 867 V HA -0.146 3.973 4.120 -0.001 0.000 0.256 867 V C 2.108 178.354 176.094 0.255 0.000 1.080 867 V CA 1.839 64.272 62.300 0.223 0.000 1.101 867 V CB -0.735 31.246 31.823 0.263 0.000 0.698 867 V HN 0.523 nan 8.190 nan 0.000 0.477 868 H N 1.120 120.262 119.070 0.120 0.000 2.268 868 H HA -0.000 4.555 4.556 -0.001 0.000 0.304 868 H C 2.217 177.592 175.328 0.079 0.000 1.064 868 H CA 1.837 57.947 56.048 0.103 0.000 1.316 868 H CB -0.337 29.461 29.762 0.061 0.000 1.386 868 H HN 0.276 nan 8.280 nan 0.000 0.496 869 A N 0.816 123.673 122.820 0.062 0.000 2.032 869 A HA -0.151 4.168 4.320 -0.001 0.000 0.221 869 A C 2.427 179.951 177.584 -0.101 0.000 1.165 869 A CA 1.746 53.769 52.037 -0.024 0.000 0.645 869 A CB -0.904 18.118 19.000 0.036 0.000 0.807 869 A HN 0.506 nan 8.150 nan 0.000 0.453 870 L N -2.633 118.527 121.223 -0.106 0.000 2.068 870 L HA 0.065 4.404 4.340 -0.001 0.000 0.204 870 L C 1.052 177.694 176.870 -0.381 0.000 1.076 870 L CA 0.390 55.081 54.840 -0.248 0.000 0.753 870 L CB -0.430 41.457 42.059 -0.286 0.000 0.910 870 L HN 0.315 nan 8.230 nan 0.000 0.439 871 F N 0.000 119.859 119.950 -0.151 0.000 2.286 871 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 871 F CA 0.000 57.897 58.000 -0.172 0.000 1.383 871 F CB 0.000 38.916 39.000 -0.140 0.000 1.145 871 F HN 0.000 nan 8.300 nan 0.000 0.574