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 3es9_1_C DATA FIRST_RESID 234 DATA SEQUENCE EAXXXXSSIR QYELVVHEDM DVAKVYTGEM GRLKSYENQK PPFDAKNPFL DATA SEQUENCE AAVTANRKLN QGTERHLMHL ELDISDSKIR YESGDHVAVY PANDSALVNQ DATA SEQUENCE IGEILGADLD VIMSLNNLDE ESNKKHPFPC PTTYRTALTY YLDITNPPRT DATA SEQUENCE NVLYELAQYA SEPSEQEHLH KMASSSGEGK ELYLSWVVEA RRHILAILQD DATA SEQUENCE YPSLRPPIDH LCELLPRLQA RYYSIASSSK VHPNSVHICA VAVEYEAKSG DATA SEQUENCE RVNKGVATSW LRAKEPXXXX XXRALVPMFV RKSQFRLPFK STTPVIMVGP DATA SEQUENCE GTGIAPFMGF IQERAWLREQ GKEVGETLLY YGCRRSDEDY LYREELARFH DATA SEQUENCE KDGALTQLNV AFSREQAHKV YVQHLLKRDR EHLWKLIHEG GAHIYVCGDA DATA SEQUENCE RNMAKDVQNT FYDIVAEFGP MEHTQAVDYV KKLMTKGRYS LDVWS 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 234 E HA 0.000 nan 4.350 nan 0.000 0.291 234 E C 0.000 176.593 176.600 -0.012 0.000 1.382 234 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 234 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 241 S N 0.868 116.625 115.700 0.095 0.000 2.614 241 S HA 1.018 5.488 4.470 0.000 0.000 0.251 241 S C 1.238 175.875 174.600 0.062 0.000 1.388 241 S CA 1.340 59.576 58.200 0.060 0.000 0.973 241 S CB -0.490 62.729 63.200 0.032 0.000 0.926 241 S HN 2.685 nan 8.310 nan 0.000 0.580 242 I N -1.480 119.109 120.570 0.032 0.000 8.267 242 I HA 0.316 4.486 4.170 0.000 0.000 0.310 242 I C -0.093 176.027 176.117 0.006 0.000 1.867 242 I CA 0.033 61.342 61.300 0.014 0.000 2.029 242 I CB -1.141 36.872 38.000 0.021 0.000 3.798 242 I HN 1.086 nan 8.210 nan 0.000 0.183 243 R N 2.599 123.075 120.500 -0.039 0.000 2.498 243 R HA 0.236 4.576 4.340 0.000 0.000 0.196 243 R C 0.980 177.215 176.300 -0.108 0.000 1.269 243 R CA 0.208 56.257 56.100 -0.085 0.000 1.262 243 R CB 0.540 30.762 30.300 -0.129 0.000 1.415 243 R HN 1.144 nan 8.270 nan 0.000 0.784 244 Q N 0.083 119.775 119.800 -0.179 0.000 2.308 244 Q HA -0.240 4.100 4.340 0.000 0.000 0.219 244 Q C -0.431 175.179 176.000 -0.650 0.000 1.036 244 Q CA 2.196 57.720 55.803 -0.465 0.000 0.973 244 Q CB -0.156 28.177 28.738 -0.676 0.000 1.034 244 Q HN 0.389 nan 8.270 nan 0.000 0.422 245 Y N -1.410 118.892 120.300 0.004 0.000 2.662 245 Y HA 0.440 4.990 4.550 -0.000 0.000 0.335 245 Y C -0.361 175.531 175.900 -0.014 0.000 1.066 245 Y CA -1.238 56.853 58.100 -0.015 0.000 1.116 245 Y CB 1.321 39.773 38.460 -0.012 0.000 1.308 245 Y HN 0.001 nan 8.280 nan 0.000 0.502 246 E N 0.597 120.894 120.200 0.161 0.000 2.277 246 E HA 0.553 4.903 4.350 0.000 0.000 0.266 246 E C -1.852 174.801 176.600 0.088 0.000 0.901 246 E CA -1.158 55.294 56.400 0.087 0.000 0.782 246 E CB 2.581 32.308 29.700 0.046 0.000 1.228 246 E HN 0.450 nan 8.360 nan 0.000 0.424 247 L N 2.645 123.916 121.223 0.081 0.000 2.261 247 L HA 0.267 4.607 4.340 0.000 0.000 0.289 247 L C -1.286 175.629 176.870 0.075 0.000 1.059 247 L CA -0.429 54.467 54.840 0.094 0.000 0.816 247 L CB 1.142 43.269 42.059 0.113 0.000 1.191 247 L HN 0.484 nan 8.230 nan 0.000 0.431 248 V N 6.247 126.213 119.914 0.086 0.000 2.378 248 V HA 0.350 4.470 4.120 0.000 0.000 0.288 248 V C -0.280 175.892 176.094 0.129 0.000 1.016 248 V CA -0.740 61.600 62.300 0.067 0.000 0.840 248 V CB 1.698 33.561 31.823 0.066 0.000 0.994 248 V HN 0.433 nan 8.190 nan 0.000 0.431 249 V N 5.098 125.053 119.914 0.068 0.000 2.320 249 V HA 0.238 4.358 4.120 0.000 0.000 0.265 249 V C 0.052 176.186 176.094 0.067 0.000 1.048 249 V CA -0.669 61.691 62.300 0.100 0.000 0.865 249 V CB 0.055 31.920 31.823 0.070 0.000 1.043 249 V HN 0.869 nan 8.190 nan 0.000 0.474 250 H N 3.528 122.583 119.070 -0.025 0.000 3.356 250 H HA 0.156 4.712 4.556 0.000 0.000 0.260 250 H C 0.739 176.055 175.328 -0.019 0.000 1.570 250 H CA -0.189 55.843 56.048 -0.025 0.000 1.547 250 H CB -0.223 29.515 29.762 -0.039 0.000 1.774 250 H HN 0.477 nan 8.280 nan 0.000 0.542 251 E N 3.091 123.321 120.200 0.050 0.000 2.676 251 E HA 0.031 4.381 4.350 0.000 0.000 0.318 251 E C -0.040 176.576 176.600 0.028 0.000 1.514 251 E CA 0.171 56.593 56.400 0.036 0.000 1.667 251 E CB -0.240 29.471 29.700 0.019 0.000 1.336 251 E HN 0.871 nan 8.360 nan 0.000 0.492 252 D N -1.665 118.760 120.400 0.042 0.000 2.142 252 D HA -0.030 4.610 4.640 0.000 0.000 0.039 252 D C -0.232 176.089 176.300 0.036 0.000 1.456 252 D CA -0.551 53.466 54.000 0.029 0.000 0.707 252 D CB -0.386 40.424 40.800 0.017 0.000 3.179 252 D HN 0.048 nan 8.370 nan 0.000 0.195 253 M N 0.952 120.582 119.600 0.050 0.000 4.226 253 M HA -0.068 4.412 4.480 0.000 0.000 0.157 253 M C -1.453 174.851 176.300 0.006 0.000 1.504 253 M CA 0.187 55.513 55.300 0.042 0.000 1.106 253 M CB -0.111 32.512 32.600 0.038 0.000 1.322 253 M HN 0.478 nan 8.290 nan 0.000 0.190 254 D N 3.815 124.210 120.400 -0.008 0.000 2.308 254 D HA 0.312 4.952 4.640 0.000 0.000 0.251 254 D C 1.007 177.290 176.300 -0.028 0.000 1.127 254 D CA 0.245 54.234 54.000 -0.017 0.000 0.876 254 D CB 1.006 41.793 40.800 -0.022 0.000 1.176 254 D HN 0.544 nan 8.370 nan 0.000 0.446 255 V N 4.037 123.939 119.914 -0.020 0.000 2.313 255 V HA -0.290 3.830 4.120 0.000 0.000 0.253 255 V C 2.011 178.087 176.094 -0.030 0.000 1.070 255 V CA 2.437 64.724 62.300 -0.021 0.000 1.057 255 V CB -0.715 31.101 31.823 -0.012 0.000 0.653 255 V HN 0.711 nan 8.190 nan 0.000 0.450 256 A N -1.620 121.180 122.820 -0.033 0.000 2.379 256 A HA 0.146 4.466 4.320 0.000 0.000 0.236 256 A C 1.952 179.498 177.584 -0.063 0.000 1.272 256 A CA 0.149 52.164 52.037 -0.037 0.000 0.886 256 A CB -0.118 18.867 19.000 -0.025 0.000 0.962 256 A HN 0.268 nan 8.150 nan 0.000 0.504 257 K N 0.296 120.643 120.400 -0.089 0.000 2.353 257 K HA 0.176 4.496 4.320 0.000 0.000 0.195 257 K C -0.139 176.322 176.600 -0.230 0.000 1.031 257 K CA 0.384 56.583 56.287 -0.146 0.000 1.079 257 K CB 0.179 32.605 32.500 -0.124 0.000 0.857 257 K HN 0.262 nan 8.250 nan 0.000 0.535 258 V N 2.355 122.170 119.914 -0.165 0.000 2.498 258 V HA 0.155 4.275 4.120 0.000 0.000 0.279 258 V C 0.254 176.308 176.094 -0.066 0.000 1.048 258 V CA -0.761 61.441 62.300 -0.162 0.000 0.967 258 V CB 0.288 32.054 31.823 -0.095 0.000 0.988 258 V HN 0.078 nan 8.190 nan 0.000 0.473 259 Y N 2.607 122.868 120.300 -0.064 0.000 2.677 259 Y HA -0.026 4.524 4.550 -0.000 0.000 0.335 259 Y C 1.697 177.578 175.900 -0.031 0.000 1.162 259 Y CA -0.245 57.833 58.100 -0.036 0.000 1.483 259 Y CB 0.609 39.080 38.460 0.018 0.000 1.209 259 Y HN 0.703 nan 8.280 nan 0.000 0.528 260 T N 2.173 116.783 114.554 0.094 0.000 3.252 260 T HA 0.119 4.469 4.350 0.000 0.000 0.250 260 T C 1.332 175.889 174.700 -0.239 0.000 1.123 260 T CA 0.723 62.789 62.100 -0.057 0.000 1.006 260 T CB -0.176 68.631 68.868 -0.102 0.000 0.992 260 T HN 1.087 nan 8.240 nan 0.000 0.547 261 G N 1.468 110.141 108.800 -0.212 0.000 2.144 261 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 261 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 261 G C -0.029 174.472 174.900 -0.665 0.000 0.988 261 G CA -0.395 44.391 45.100 -0.524 0.000 0.659 261 G HN 0.496 nan 8.290 nan 0.000 0.522 262 E N -0.477 119.301 120.200 -0.703 0.000 2.718 262 E HA 0.605 4.955 4.350 0.000 0.000 0.263 262 E C 1.690 178.085 176.600 -0.341 0.000 1.434 262 E CA 0.123 55.961 56.400 -0.936 0.000 1.106 262 E CB 0.241 29.593 29.700 -0.580 0.000 1.029 262 E HN 0.107 nan 8.360 nan 0.000 0.631 263 M N -0.980 118.544 119.600 -0.127 0.000 2.925 263 M HA 0.230 4.710 4.480 0.000 0.000 0.249 263 M C 1.459 177.647 176.300 -0.186 0.000 1.439 263 M CA 1.140 56.346 55.300 -0.157 0.000 1.217 263 M CB -0.413 32.038 32.600 -0.250 0.000 1.245 263 M HN 0.577 nan 8.290 nan 0.000 0.552 264 G N 0.255 108.985 108.800 -0.117 0.000 2.534 264 G HA2 0.189 4.149 3.960 0.000 0.000 0.224 264 G HA3 0.189 4.149 3.960 0.000 0.000 0.224 264 G C 0.464 175.340 174.900 -0.038 0.000 1.822 264 G CA -0.317 44.732 45.100 -0.086 0.000 0.805 264 G HN 0.230 nan 8.290 nan 0.000 0.649 265 R N -0.247 120.268 120.500 0.025 0.000 2.528 265 R HA 0.473 4.813 4.340 0.000 0.000 0.271 265 R C -0.788 175.637 176.300 0.208 0.000 1.056 265 R CA -0.712 55.448 56.100 0.101 0.000 1.117 265 R CB 0.918 31.255 30.300 0.061 0.000 1.085 265 R HN 0.119 nan 8.270 nan 0.000 0.530 266 L N 3.148 124.548 121.223 0.294 0.000 2.453 266 L HA 0.019 4.359 4.340 0.000 0.000 0.272 266 L C 0.689 177.659 176.870 0.166 0.000 1.182 266 L CA 0.443 55.494 54.840 0.352 0.000 0.858 266 L CB 0.212 42.295 42.059 0.040 0.000 1.120 266 L HN 0.545 nan 8.230 nan 0.000 0.474 267 K N 0.089 120.580 120.400 0.153 0.000 3.193 267 K HA -0.228 4.092 4.320 0.000 0.000 0.294 267 K C 1.391 178.062 176.600 0.118 0.000 1.185 267 K CA 1.127 57.471 56.287 0.095 0.000 0.866 267 K CB -2.129 30.405 32.500 0.057 0.000 1.227 267 K HN 0.900 nan 8.250 nan 0.000 0.467 268 S N -1.264 114.528 115.700 0.152 0.000 2.537 268 S HA -0.099 4.371 4.470 0.000 0.000 0.240 268 S C 1.532 176.257 174.600 0.209 0.000 0.981 268 S CA 0.676 58.967 58.200 0.152 0.000 0.948 268 S CB -0.189 63.091 63.200 0.134 0.000 0.759 268 S HN 0.334 nan 8.310 nan 0.000 0.531 269 Y N 1.292 121.565 120.300 -0.045 0.000 2.448 269 Y HA 0.332 4.882 4.550 0.000 0.000 0.289 269 Y C 2.510 178.371 175.900 -0.064 0.000 1.114 269 Y CA 0.244 58.301 58.100 -0.071 0.000 1.235 269 Y CB -0.120 38.276 38.460 -0.107 0.000 1.045 269 Y HN 0.409 nan 8.280 nan 0.000 0.554 270 E N -0.416 119.845 120.200 0.100 0.000 2.307 270 E HA 0.001 4.351 4.350 0.000 0.000 0.195 270 E C -0.007 176.611 176.600 0.029 0.000 0.975 270 E CA 0.008 56.431 56.400 0.038 0.000 0.878 270 E CB 0.169 29.891 29.700 0.037 0.000 0.845 270 E HN 0.244 nan 8.360 nan 0.000 0.488 271 N N 2.922 121.649 118.700 0.046 0.000 3.050 271 N HA 0.012 4.752 4.740 0.000 0.000 0.289 271 N C -0.777 174.766 175.510 0.055 0.000 1.209 271 N CA 0.277 53.352 53.050 0.042 0.000 1.154 271 N CB 0.604 39.113 38.487 0.037 0.000 1.444 271 N HN 0.146 nan 8.380 nan 0.000 0.529 272 Q N 1.182 121.032 119.800 0.083 0.000 2.409 272 Q HA 0.086 4.426 4.340 0.000 0.000 0.240 272 Q C -0.053 176.081 176.000 0.224 0.000 1.226 272 Q CA 0.508 56.439 55.803 0.213 0.000 0.895 272 Q CB 0.591 29.452 28.738 0.204 0.000 1.491 272 Q HN 0.314 nan 8.270 nan 0.000 0.509 273 K N 3.864 124.279 120.400 0.025 0.000 2.443 273 K HA 0.438 4.758 4.320 0.000 0.000 0.252 273 K C -2.546 173.721 176.600 -0.554 0.000 0.933 273 K CA -1.850 54.356 56.287 -0.134 0.000 0.792 273 K CB 2.098 34.551 32.500 -0.079 0.000 1.185 273 K HN 0.162 nan 8.250 nan 0.000 0.425 274 P HA 0.171 nan 4.420 nan 0.000 0.274 274 P C -2.456 174.611 177.300 -0.388 0.000 1.260 274 P CA -0.894 61.727 63.100 -0.799 0.000 0.793 274 P CB -0.240 31.248 31.700 -0.353 0.000 1.048 275 P HA 0.270 nan 4.420 nan 0.000 0.276 275 P C -1.023 176.062 177.300 -0.359 0.000 1.244 275 P CA -0.151 62.800 63.100 -0.248 0.000 0.801 275 P CB 0.348 31.997 31.700 -0.085 0.000 1.006 276 F N 1.686 121.661 119.950 0.041 0.000 2.313 276 F HA 0.230 4.756 4.527 -0.000 0.000 0.369 276 F C 0.850 176.679 175.800 0.048 0.000 1.109 276 F CA -0.060 57.979 58.000 0.065 0.000 1.132 276 F CB 0.531 39.606 39.000 0.125 0.000 1.291 276 F HN 0.312 nan 8.300 nan 0.000 0.496 277 D N 0.872 121.314 120.400 0.071 0.000 2.801 277 D HA 0.554 5.194 4.640 0.000 0.000 0.277 277 D C 1.042 177.061 176.300 -0.468 0.000 1.125 277 D CA -0.589 53.331 54.000 -0.134 0.000 1.102 277 D CB 0.347 41.074 40.800 -0.120 0.000 1.400 277 D HN 0.226 nan 8.370 nan 0.000 0.601 278 A N -0.484 121.832 122.820 -0.839 0.000 1.958 278 A HA -0.237 4.083 4.320 0.000 0.000 0.221 278 A C 1.747 179.144 177.584 -0.312 0.000 1.178 278 A CA 1.712 53.239 52.037 -0.851 0.000 0.642 278 A CB -0.786 17.922 19.000 -0.488 0.000 0.816 278 A HN 0.485 nan 8.150 nan 0.000 0.453 279 K N -1.500 118.771 120.400 -0.214 0.000 2.356 279 K HA 0.036 4.356 4.320 0.000 0.000 0.195 279 K C 0.411 176.942 176.600 -0.116 0.000 1.037 279 K CA 0.456 56.660 56.287 -0.138 0.000 1.014 279 K CB 0.216 32.660 32.500 -0.093 0.000 0.815 279 K HN 0.393 nan 8.250 nan 0.000 0.507 280 N N 1.264 119.903 118.700 -0.103 0.000 2.752 280 N HA 0.142 4.882 4.740 0.000 0.000 0.260 280 N C -2.989 172.550 175.510 0.048 0.000 1.562 280 N CA -1.580 51.439 53.050 -0.052 0.000 0.788 280 N CB 1.096 39.534 38.487 -0.082 0.000 1.192 280 N HN -0.106 nan 8.380 nan 0.000 0.503 281 P HA 0.089 nan 4.420 nan 0.000 0.272 281 P C -0.589 176.797 177.300 0.143 0.000 1.223 281 P CA -0.274 62.913 63.100 0.146 0.000 0.784 281 P CB 0.780 32.532 31.700 0.087 0.000 0.923 282 F N 2.752 122.737 119.950 0.057 0.000 2.404 282 F HA 0.294 4.821 4.527 0.000 0.000 0.345 282 F C -0.210 175.483 175.800 -0.178 0.000 1.110 282 F CA -0.769 57.129 58.000 -0.169 0.000 1.130 282 F CB 0.587 39.258 39.000 -0.548 0.000 1.129 282 F HN 0.029 nan 8.300 nan 0.000 0.500 283 L N 6.830 127.570 121.223 -0.805 0.000 2.356 283 L HA 0.400 4.740 4.340 0.000 0.000 0.282 283 L C 0.326 176.845 176.870 -0.586 0.000 1.132 283 L CA -0.040 54.469 54.840 -0.550 0.000 0.923 283 L CB -0.335 41.438 42.059 -0.478 0.000 1.278 283 L HN 0.715 nan 8.230 nan 0.000 0.436 284 A N 2.673 125.428 122.820 -0.108 0.000 2.286 284 A HA 0.866 5.186 4.320 0.000 0.000 0.286 284 A C 0.115 177.696 177.584 -0.006 0.000 1.097 284 A CA -0.198 51.902 52.037 0.105 0.000 0.821 284 A CB 0.701 19.820 19.000 0.198 0.000 1.076 284 A HN 0.668 nan 8.150 nan 0.000 0.490 285 A N 0.423 123.248 122.820 0.009 0.000 2.312 285 A HA 0.586 4.906 4.320 0.000 0.000 0.328 285 A C -0.400 177.158 177.584 -0.044 0.000 1.158 285 A CA -0.449 51.570 52.037 -0.029 0.000 0.821 285 A CB 0.628 19.617 19.000 -0.019 0.000 1.170 285 A HN 1.071 nan 8.150 nan 0.000 0.490 286 V N 3.028 122.895 119.914 -0.078 0.000 2.353 286 V HA 0.187 4.307 4.120 0.000 0.000 0.264 286 V C 1.576 177.624 176.094 -0.075 0.000 1.049 286 V CA 0.540 62.779 62.300 -0.102 0.000 0.896 286 V CB 0.040 31.768 31.823 -0.159 0.000 1.025 286 V HN 1.145 nan 8.190 nan 0.000 0.475 287 T N 1.832 116.354 114.554 -0.053 0.000 2.978 287 T HA 0.270 4.620 4.350 0.000 0.000 0.262 287 T C 0.708 175.386 174.700 -0.037 0.000 1.063 287 T CA 0.729 62.811 62.100 -0.031 0.000 1.140 287 T CB 0.299 69.166 68.868 -0.001 0.000 0.886 287 T HN 0.812 nan 8.240 nan 0.000 0.470 288 A N 0.744 123.531 122.820 -0.056 0.000 2.413 288 A HA 0.763 5.083 4.320 0.000 0.000 0.307 288 A C -0.920 176.618 177.584 -0.077 0.000 1.087 288 A CA -0.897 51.112 52.037 -0.046 0.000 0.750 288 A CB 1.372 20.365 19.000 -0.012 0.000 1.296 288 A HN 0.268 nan 8.150 nan 0.000 0.423 289 N N 0.676 119.347 118.700 -0.049 0.000 2.812 289 N HA 0.234 4.974 4.740 0.000 0.000 0.262 289 N C -1.343 174.149 175.510 -0.030 0.000 1.241 289 N CA -0.262 52.752 53.050 -0.060 0.000 0.854 289 N CB 1.127 39.563 38.487 -0.085 0.000 1.506 289 N HN 0.929 nan 8.380 nan 0.000 0.576 290 R N 0.976 121.465 120.500 -0.019 0.000 2.771 290 R HA 0.498 4.838 4.340 0.000 0.000 0.274 290 R C -0.796 175.446 176.300 -0.097 0.000 0.987 290 R CA -0.994 55.080 56.100 -0.043 0.000 0.908 290 R CB 2.019 32.292 30.300 -0.044 0.000 1.213 290 R HN 0.148 nan 8.270 nan 0.000 0.468 291 K N 2.652 122.974 120.400 -0.131 0.000 2.339 291 K HA 0.131 4.451 4.320 0.000 0.000 0.286 291 K C 0.217 176.695 176.600 -0.203 0.000 1.050 291 K CA -0.301 55.844 56.287 -0.236 0.000 0.956 291 K CB 0.788 33.169 32.500 -0.198 0.000 0.990 291 K HN 0.697 nan 8.250 nan 0.000 0.475 292 L N 2.854 123.930 121.223 -0.244 0.000 2.071 292 L HA -0.091 4.249 4.340 0.000 0.000 0.201 292 L C 0.916 177.682 176.870 -0.175 0.000 1.076 292 L CA 0.243 54.930 54.840 -0.255 0.000 0.755 292 L CB -0.527 41.310 42.059 -0.371 0.000 0.915 292 L HN 0.787 nan 8.230 nan 0.000 0.445 293 N N 1.817 120.431 118.700 -0.143 0.000 2.412 293 N HA -0.151 4.589 4.740 0.000 0.000 0.254 293 N C 0.550 176.027 175.510 -0.055 0.000 1.232 293 N CA 0.193 53.203 53.050 -0.066 0.000 0.880 293 N CB 0.888 39.347 38.487 -0.045 0.000 1.076 293 N HN 0.425 nan 8.380 nan 0.000 0.458 294 Q N 1.932 121.720 119.800 -0.020 0.000 2.123 294 Q HA 0.060 4.400 4.340 0.000 0.000 0.196 294 Q C 0.966 176.960 176.000 -0.011 0.000 0.958 294 Q CA 0.553 56.346 55.803 -0.018 0.000 0.841 294 Q CB -0.432 28.304 28.738 -0.004 0.000 0.915 294 Q HN 0.642 nan 8.270 nan 0.000 0.455 295 G N 1.192 109.991 108.800 -0.002 0.000 2.636 295 G HA2 0.255 4.215 3.960 0.000 0.000 0.246 295 G HA3 0.255 4.215 3.960 0.000 0.000 0.246 295 G C 0.002 174.907 174.900 0.007 0.000 1.216 295 G CA 0.196 45.297 45.100 0.001 0.000 0.854 295 G HN 0.376 nan 8.290 nan 0.000 0.572 296 T N -2.429 112.135 114.554 0.016 0.000 3.316 296 T HA 0.372 4.722 4.350 0.000 0.000 0.253 296 T C 0.643 175.367 174.700 0.039 0.000 0.995 296 T CA -0.336 61.784 62.100 0.033 0.000 1.031 296 T CB 0.369 69.258 68.868 0.035 0.000 1.125 296 T HN 0.580 nan 8.240 nan 0.000 0.539 297 E N 1.193 121.415 120.200 0.036 0.000 2.099 297 E HA 0.199 4.549 4.350 0.000 0.000 0.191 297 E C 0.861 177.493 176.600 0.053 0.000 0.962 297 E CA 0.199 56.622 56.400 0.037 0.000 0.826 297 E CB 0.406 30.122 29.700 0.028 0.000 0.788 297 E HN 0.419 nan 8.360 nan 0.000 0.461 298 R N -0.189 120.346 120.500 0.058 0.000 2.875 298 R HA 0.439 4.779 4.340 0.000 0.000 0.251 298 R C -0.752 175.616 176.300 0.113 0.000 1.123 298 R CA -0.703 55.445 56.100 0.079 0.000 1.064 298 R CB 1.127 31.463 30.300 0.061 0.000 1.205 298 R HN 0.009 nan 8.270 nan 0.000 0.503 299 H N 0.988 120.063 119.070 0.010 0.000 2.791 299 H HA 0.275 4.831 4.556 0.000 0.000 0.272 299 H C -1.312 174.013 175.328 -0.006 0.000 1.188 299 H CA -0.469 55.577 56.048 -0.004 0.000 1.436 299 H CB 0.387 30.144 29.762 -0.008 0.000 1.467 299 H HN 0.074 nan 8.280 nan 0.000 0.500 300 L N 6.002 127.125 121.223 -0.167 0.000 2.265 300 L HA 0.338 4.678 4.340 0.000 0.000 0.288 300 L C 0.402 177.118 176.870 -0.257 0.000 1.058 300 L CA -0.221 54.542 54.840 -0.128 0.000 0.809 300 L CB 0.240 42.252 42.059 -0.078 0.000 1.179 300 L HN 0.732 nan 8.230 nan 0.000 0.429 301 M N 2.010 121.506 119.600 -0.173 0.000 2.777 301 M HA 0.566 5.046 4.480 0.000 0.000 0.307 301 M C -0.797 175.457 176.300 -0.077 0.000 1.228 301 M CA -0.727 54.471 55.300 -0.170 0.000 0.871 301 M CB 2.931 35.469 32.600 -0.104 0.000 1.721 301 M HN 0.507 nan 8.290 nan 0.000 0.487 302 H N 1.314 120.285 119.070 -0.166 0.000 2.840 302 H HA 0.622 5.178 4.556 -0.000 0.000 0.340 302 H C -2.468 172.770 175.328 -0.150 0.000 1.004 302 H CA -0.528 55.444 56.048 -0.128 0.000 1.288 302 H CB 1.759 31.461 29.762 -0.100 0.000 1.607 302 H HN 0.648 nan 8.280 nan 0.000 0.522 303 L N 3.715 124.565 121.223 -0.622 0.000 2.333 303 L HA 0.382 4.722 4.340 0.000 0.000 0.269 303 L C -0.148 176.357 176.870 -0.608 0.000 1.010 303 L CA -0.507 54.044 54.840 -0.483 0.000 0.818 303 L CB 1.870 43.716 42.059 -0.355 0.000 1.306 303 L HN 0.621 nan 8.230 nan 0.000 0.430 304 E N 3.331 123.327 120.200 -0.340 0.000 2.255 304 E HA 0.406 4.756 4.350 0.000 0.000 0.256 304 E C -1.464 175.084 176.600 -0.087 0.000 0.887 304 E CA -0.428 55.860 56.400 -0.186 0.000 0.782 304 E CB 1.942 31.562 29.700 -0.133 0.000 1.214 304 E HN 0.386 nan 8.360 nan 0.000 0.417 305 L N 2.460 123.645 121.223 -0.063 0.000 2.257 305 L HA 0.295 4.635 4.340 0.000 0.000 0.290 305 L C 0.127 176.973 176.870 -0.039 0.000 1.044 305 L CA -0.852 53.947 54.840 -0.068 0.000 0.810 305 L CB 0.614 42.616 42.059 -0.096 0.000 1.193 305 L HN 0.430 nan 8.230 nan 0.000 0.425 306 D N 5.041 125.436 120.400 -0.008 0.000 2.348 306 D HA 0.156 4.796 4.640 0.000 0.000 0.259 306 D C 0.408 176.714 176.300 0.010 0.000 1.296 306 D CA -0.161 53.842 54.000 0.005 0.000 0.931 306 D CB 0.450 41.265 40.800 0.024 0.000 1.067 306 D HN 0.465 nan 8.370 nan 0.000 0.503 307 I N 0.916 121.424 120.570 -0.103 0.000 2.541 307 I HA 0.360 4.530 4.170 0.000 0.000 0.295 307 I C -0.539 175.392 176.117 -0.311 0.000 1.137 307 I CA -0.701 60.424 61.300 -0.291 0.000 1.256 307 I CB 0.306 38.069 38.000 -0.396 0.000 1.648 307 I HN -0.024 nan 8.210 nan 0.000 0.570 308 S N 2.221 117.830 115.700 -0.152 0.000 2.508 308 S HA 0.297 4.767 4.470 0.000 0.000 0.284 308 S C 0.401 174.943 174.600 -0.096 0.000 1.192 308 S CA -0.239 57.902 58.200 -0.099 0.000 1.070 308 S CB 1.259 64.450 63.200 -0.014 0.000 1.004 308 S HN 0.713 nan 8.310 nan 0.000 0.493 309 D N 0.802 121.144 120.400 -0.097 0.000 2.439 309 D HA -0.183 4.457 4.640 0.000 0.000 0.172 309 D C 1.440 177.669 176.300 -0.118 0.000 1.026 309 D CA 1.896 55.880 54.000 -0.026 0.000 1.043 309 D CB -1.562 39.294 40.800 0.092 0.000 1.098 309 D HN 0.593 nan 8.370 nan 0.000 0.467 310 S N -0.150 115.197 115.700 -0.590 0.000 2.447 310 S HA -0.082 4.388 4.470 0.000 0.000 0.233 310 S C 1.376 175.792 174.600 -0.307 0.000 1.006 310 S CA 1.630 59.178 58.200 -1.086 0.000 0.957 310 S CB 0.085 61.978 63.200 -2.178 0.000 0.773 310 S HN 0.495 nan 8.310 nan 0.000 0.507 311 K N -0.348 119.930 120.400 -0.202 0.000 3.564 311 K HA -0.193 4.127 4.320 0.000 0.000 0.278 311 K C -0.070 176.513 176.600 -0.029 0.000 1.048 311 K CA 1.372 57.631 56.287 -0.046 0.000 1.109 311 K CB -2.191 30.344 32.500 0.058 0.000 1.405 311 K HN 0.543 nan 8.250 nan 0.000 0.452 312 I N 2.757 123.288 120.570 -0.065 0.000 2.996 312 I HA -0.198 3.972 4.170 0.000 0.000 0.310 312 I C 0.660 176.812 176.117 0.059 0.000 1.225 312 I CA 0.994 62.299 61.300 0.008 0.000 1.442 312 I CB -0.136 37.837 38.000 -0.045 0.000 1.334 312 I HN 0.119 nan 8.210 nan 0.000 0.550 313 R N 6.483 127.045 120.500 0.102 0.000 2.474 313 R HA 0.584 4.924 4.340 0.000 0.000 0.295 313 R C -1.144 175.270 176.300 0.189 0.000 0.980 313 R CA -0.740 55.431 56.100 0.120 0.000 0.934 313 R CB 1.646 31.970 30.300 0.040 0.000 1.101 313 R HN 0.642 nan 8.270 nan 0.000 0.469 314 Y N -1.245 119.038 120.300 -0.029 0.000 2.441 314 Y HA 0.456 5.006 4.550 0.000 0.000 0.334 314 Y C -0.973 174.909 175.900 -0.030 0.000 1.061 314 Y CA -1.164 56.925 58.100 -0.018 0.000 1.032 314 Y CB 1.708 40.148 38.460 -0.033 0.000 1.266 314 Y HN 0.297 nan 8.280 nan 0.000 0.441 315 E N 2.316 122.377 120.200 -0.231 0.000 2.214 315 E HA 0.345 4.695 4.350 0.000 0.000 0.274 315 E C -0.579 175.942 176.600 -0.132 0.000 0.977 315 E CA -0.651 55.584 56.400 -0.274 0.000 0.827 315 E CB 2.157 31.786 29.700 -0.118 0.000 1.130 315 E HN 0.854 nan 8.360 nan 0.000 0.394 316 S N 0.214 115.845 115.700 -0.114 0.000 2.561 316 S HA 0.205 4.675 4.470 0.000 0.000 0.294 316 S C 1.135 175.852 174.600 0.196 0.000 1.294 316 S CA 0.816 59.057 58.200 0.069 0.000 1.055 316 S CB 0.354 63.652 63.200 0.163 0.000 0.819 316 S HN 0.829 nan 8.310 nan 0.000 0.503 317 G N 1.843 110.715 108.800 0.120 0.000 2.176 317 G HA2 -0.183 3.777 3.960 0.000 0.000 0.232 317 G HA3 -0.183 3.777 3.960 0.000 0.000 0.232 317 G C -0.239 174.580 174.900 -0.134 0.000 0.986 317 G CA -0.004 45.136 45.100 0.068 0.000 0.643 317 G HN 0.644 nan 8.290 nan 0.000 0.522 318 D N 0.177 120.520 120.400 -0.095 0.000 2.423 318 D HA 0.537 5.177 4.640 0.000 0.000 0.255 318 D C 0.271 176.379 176.300 -0.320 0.000 1.174 318 D CA -0.107 53.830 54.000 -0.105 0.000 1.008 318 D CB 0.455 41.303 40.800 0.079 0.000 1.101 318 D HN 0.336 nan 8.370 nan 0.000 0.516 319 H N -0.689 118.409 119.070 0.046 0.000 2.616 319 H HA 0.481 5.037 4.556 0.000 0.000 0.353 319 H C -0.811 174.541 175.328 0.042 0.000 1.170 319 H CA -0.744 55.321 56.048 0.028 0.000 1.212 319 H CB 2.204 31.969 29.762 0.006 0.000 1.653 319 H HN 0.001 nan 8.280 nan 0.000 0.537 320 V N 1.648 121.641 119.914 0.132 0.000 2.419 320 V HA 0.618 4.738 4.120 0.000 0.000 0.287 320 V C -0.529 175.479 176.094 -0.143 0.000 1.017 320 V CA -0.430 61.849 62.300 -0.035 0.000 0.844 320 V CB 0.535 32.324 31.823 -0.056 0.000 1.011 320 V HN 0.938 nan 8.190 nan 0.000 0.429 321 A N 6.007 128.490 122.820 -0.561 0.000 2.271 321 A HA 0.939 5.259 4.320 0.000 0.000 0.288 321 A C -0.208 177.047 177.584 -0.549 0.000 1.094 321 A CA 0.063 51.558 52.037 -0.903 0.000 0.828 321 A CB 1.598 19.614 19.000 -1.640 0.000 1.091 321 A HN 2.039 nan 8.150 nan 0.000 0.493 322 V N -2.100 117.596 119.914 -0.364 0.000 2.971 322 V HA 0.653 4.773 4.120 0.000 0.000 0.309 322 V C -1.609 174.398 176.094 -0.145 0.000 1.130 322 V CA -0.877 61.397 62.300 -0.044 0.000 0.964 322 V CB 1.374 33.301 31.823 0.173 0.000 1.029 322 V HN 0.696 nan 8.190 nan 0.000 0.427 323 Y N 4.869 125.155 120.300 -0.024 0.000 2.504 323 Y HA 0.598 5.148 4.550 -0.000 0.000 0.339 323 Y C -1.911 173.685 175.900 -0.506 0.000 0.974 323 Y CA -2.210 55.808 58.100 -0.136 0.000 1.232 323 Y CB 1.306 39.758 38.460 -0.013 0.000 1.108 323 Y HN 0.572 nan 8.280 nan 0.000 0.509 324 P HA 0.346 nan 4.420 nan 0.000 0.275 324 P C -0.929 175.824 177.300 -0.912 0.000 1.266 324 P CA -0.345 61.979 63.100 -1.294 0.000 0.793 324 P CB 1.467 32.867 31.700 -0.499 0.000 1.074 325 A N 0.889 123.069 122.820 -1.066 0.000 2.371 325 A HA 0.467 4.787 4.320 0.000 0.000 0.311 325 A C -0.139 177.242 177.584 -0.339 0.000 1.068 325 A CA -0.723 50.997 52.037 -0.529 0.000 0.744 325 A CB 0.538 19.331 19.000 -0.344 0.000 1.239 325 A HN 0.464 nan 8.150 nan 0.000 0.435 326 N N 1.420 119.930 118.700 -0.316 0.000 2.503 326 N HA 0.061 4.801 4.740 0.000 0.000 0.267 326 N C -0.392 175.028 175.510 -0.150 0.000 1.214 326 N CA -0.032 52.898 53.050 -0.200 0.000 0.959 326 N CB 0.789 39.154 38.487 -0.203 0.000 1.142 326 N HN 0.762 nan 8.380 nan 0.000 0.455 327 D N 0.745 121.092 120.400 -0.088 0.000 2.502 327 D HA -0.053 4.587 4.640 0.000 0.000 0.249 327 D C 0.563 176.815 176.300 -0.080 0.000 1.188 327 D CA 0.293 54.258 54.000 -0.058 0.000 0.890 327 D CB 0.591 41.360 40.800 -0.051 0.000 1.140 327 D HN 0.365 nan 8.370 nan 0.000 0.505 328 S N 3.794 119.451 115.700 -0.071 0.000 2.378 328 S HA -0.305 4.165 4.470 0.000 0.000 0.229 328 S C 2.007 176.570 174.600 -0.061 0.000 1.052 328 S CA 1.531 59.685 58.200 -0.077 0.000 1.084 328 S CB -0.348 62.823 63.200 -0.049 0.000 0.950 328 S HN 0.730 nan 8.310 nan 0.000 0.440 329 A N 1.809 124.602 122.820 -0.045 0.000 1.849 329 A HA -0.140 4.180 4.320 0.000 0.000 0.217 329 A C 2.198 179.758 177.584 -0.039 0.000 1.202 329 A CA 1.903 53.919 52.037 -0.036 0.000 0.629 329 A CB -1.161 17.821 19.000 -0.030 0.000 0.834 329 A HN 0.391 nan 8.150 nan 0.000 0.447 330 L N -0.229 120.969 121.223 -0.043 0.000 1.991 330 L HA -0.267 4.073 4.340 0.000 0.000 0.221 330 L C 2.544 179.389 176.870 -0.041 0.000 1.079 330 L CA 2.506 57.324 54.840 -0.036 0.000 0.778 330 L CB -0.462 41.561 42.059 -0.059 0.000 0.893 330 L HN 0.277 nan 8.230 nan 0.000 0.437 331 V N -0.118 119.756 119.914 -0.067 0.000 2.252 331 V HA -0.397 3.723 4.120 0.000 0.000 0.249 331 V C 2.282 178.344 176.094 -0.054 0.000 1.056 331 V CA 2.357 64.613 62.300 -0.074 0.000 1.022 331 V CB -1.057 30.699 31.823 -0.112 0.000 0.641 331 V HN 0.556 nan 8.190 nan 0.000 0.445 332 N N -0.157 118.514 118.700 -0.048 0.000 2.192 332 N HA -0.235 4.505 4.740 0.000 0.000 0.188 332 N C 1.943 177.436 175.510 -0.028 0.000 1.013 332 N CA 1.814 54.844 53.050 -0.034 0.000 0.863 332 N CB -0.139 38.330 38.487 -0.030 0.000 0.990 332 N HN 0.681 nan 8.380 nan 0.000 0.430 333 Q N 0.598 120.383 119.800 -0.026 0.000 2.033 333 Q HA 0.060 4.400 4.340 0.000 0.000 0.196 333 Q C 2.224 178.209 176.000 -0.024 0.000 0.970 333 Q CA 0.634 56.425 55.803 -0.020 0.000 0.828 333 Q CB -0.075 28.656 28.738 -0.012 0.000 0.895 333 Q HN 0.345 nan 8.270 nan 0.000 0.440 334 I N 0.967 121.522 120.570 -0.025 0.000 2.479 334 I HA -0.247 3.923 4.170 0.000 0.000 0.258 334 I C 1.942 178.030 176.117 -0.048 0.000 1.165 334 I CA 1.262 62.542 61.300 -0.032 0.000 1.422 334 I CB -0.357 37.624 38.000 -0.033 0.000 1.087 334 I HN 0.312 nan 8.210 nan 0.000 0.441 335 G N -0.859 107.913 108.800 -0.047 0.000 2.796 335 G HA2 -0.060 3.900 3.960 0.000 0.000 0.210 335 G HA3 -0.060 3.900 3.960 0.000 0.000 0.210 335 G C 1.454 176.329 174.900 -0.042 0.000 1.146 335 G CA -0.094 44.972 45.100 -0.056 0.000 0.779 335 G HN 0.353 nan 8.290 nan 0.000 0.535 336 E N -0.054 120.128 120.200 -0.030 0.000 2.166 336 E HA 0.149 4.499 4.350 0.000 0.000 0.192 336 E C 2.099 178.688 176.600 -0.019 0.000 0.967 336 E CA -0.148 56.240 56.400 -0.021 0.000 0.840 336 E CB 0.095 29.786 29.700 -0.015 0.000 0.795 336 E HN 0.371 nan 8.360 nan 0.000 0.470 337 I N 0.844 121.402 120.570 -0.021 0.000 2.394 337 I HA -0.219 3.951 4.170 0.000 0.000 0.251 337 I C 1.842 177.948 176.117 -0.018 0.000 1.136 337 I CA 0.876 62.166 61.300 -0.015 0.000 1.425 337 I CB 0.202 38.192 38.000 -0.016 0.000 1.079 337 I HN 0.177 nan 8.210 nan 0.000 0.425 338 L N 0.570 121.773 121.223 -0.033 0.000 2.375 338 L HA 0.209 4.549 4.340 0.000 0.000 0.215 338 L C 1.075 177.920 176.870 -0.040 0.000 1.108 338 L CA 0.637 55.451 54.840 -0.043 0.000 0.830 338 L CB -0.274 41.741 42.059 -0.073 0.000 0.959 338 L HN 0.449 nan 8.230 nan 0.000 0.457 339 G N 1.146 109.924 108.800 -0.036 0.000 2.422 339 G HA2 -0.035 3.925 3.960 0.000 0.000 0.290 339 G HA3 -0.035 3.925 3.960 0.000 0.000 0.290 339 G C -0.179 174.700 174.900 -0.034 0.000 1.059 339 G CA 0.198 45.282 45.100 -0.026 0.000 1.242 339 G HN 0.551 nan 8.290 nan 0.000 0.520 340 A N 0.280 123.071 122.820 -0.049 0.000 2.587 340 A HA 0.761 5.081 4.320 0.000 0.000 0.293 340 A C -0.587 176.988 177.584 -0.016 0.000 1.087 340 A CA -0.310 51.693 52.037 -0.056 0.000 0.692 340 A CB 1.550 20.454 19.000 -0.159 0.000 1.291 340 A HN 0.531 nan 8.150 nan 0.000 0.407 341 D N 0.703 121.129 120.400 0.043 0.000 2.325 341 D HA 0.431 5.071 4.640 0.000 0.000 0.251 341 D C 0.343 176.755 176.300 0.187 0.000 1.196 341 D CA -0.134 53.922 54.000 0.092 0.000 0.866 341 D CB 0.635 41.498 40.800 0.104 0.000 1.101 341 D HN 0.261 nan 8.370 nan 0.000 0.476 342 L N 2.851 124.161 121.223 0.145 0.000 2.627 342 L HA 0.182 4.522 4.340 0.000 0.000 0.233 342 L C 0.865 177.849 176.870 0.189 0.000 1.144 342 L CA 0.436 55.409 54.840 0.222 0.000 0.892 342 L CB -0.103 42.016 42.059 0.100 0.000 1.039 342 L HN 0.252 nan 8.230 nan 0.000 0.442 343 D N -1.532 118.953 120.400 0.141 0.000 2.398 343 D HA 0.103 4.743 4.640 0.000 0.000 0.210 343 D C 0.419 176.753 176.300 0.056 0.000 1.094 343 D CA 0.159 54.205 54.000 0.076 0.000 0.839 343 D CB 0.536 41.367 40.800 0.052 0.000 0.963 343 D HN -0.053 nan 8.370 nan 0.000 0.506 344 V N 2.783 122.756 119.914 0.099 0.000 2.390 344 V HA 0.045 4.165 4.120 0.000 0.000 0.260 344 V C 0.919 176.934 176.094 -0.132 0.000 1.043 344 V CA -0.305 62.018 62.300 0.038 0.000 1.047 344 V CB -0.390 31.535 31.823 0.170 0.000 1.066 344 V HN 0.071 nan 8.190 nan 0.000 0.481 345 I N 7.218 127.739 120.570 -0.083 0.000 2.872 345 I HA 0.168 4.338 4.170 0.000 0.000 0.291 345 I C 0.434 176.463 176.117 -0.147 0.000 1.216 345 I CA 0.678 61.904 61.300 -0.125 0.000 1.424 345 I CB 0.494 38.447 38.000 -0.078 0.000 1.351 345 I HN 0.818 nan 8.210 nan 0.000 0.592 346 M N 3.106 122.577 119.600 -0.215 0.000 3.547 346 M HA 0.598 5.078 4.480 0.000 0.000 0.455 346 M C -0.944 175.231 176.300 -0.209 0.000 1.916 346 M CA -0.743 54.476 55.300 -0.136 0.000 0.850 346 M CB 1.387 33.898 32.600 -0.149 0.000 3.132 346 M HN 0.271 nan 8.290 nan 0.000 0.494 347 S N -0.454 115.209 115.700 -0.062 0.000 2.602 347 S HA 0.660 5.130 4.470 0.000 0.000 0.301 347 S C -2.293 172.308 174.600 0.002 0.000 1.091 347 S CA -0.901 57.263 58.200 -0.060 0.000 0.895 347 S CB 0.747 63.942 63.200 -0.007 0.000 1.090 347 S HN 0.839 nan 8.310 nan 0.000 0.449 348 L N 4.910 126.067 121.223 -0.110 0.000 2.265 348 L HA 0.581 4.921 4.340 0.000 0.000 0.289 348 L C -0.091 176.700 176.870 -0.131 0.000 1.033 348 L CA -0.883 53.901 54.840 -0.094 0.000 0.814 348 L CB 1.056 43.005 42.059 -0.183 0.000 1.203 348 L HN 0.535 nan 8.230 nan 0.000 0.423 349 N N 2.274 120.959 118.700 -0.026 0.000 2.417 349 N HA 0.206 4.946 4.740 0.000 0.000 0.300 349 N C -0.607 174.971 175.510 0.113 0.000 1.102 349 N CA -0.562 52.436 53.050 -0.086 0.000 0.886 349 N CB 1.757 40.187 38.487 -0.095 0.000 1.203 349 N HN 0.552 nan 8.380 nan 0.000 0.496 350 N N 1.108 119.881 118.700 0.121 0.000 2.440 350 N HA 0.013 4.753 4.740 0.000 0.000 0.265 350 N C 0.039 175.564 175.510 0.025 0.000 1.239 350 N CA -0.122 53.033 53.050 0.175 0.000 0.909 350 N CB 0.524 39.080 38.487 0.115 0.000 1.066 350 N HN 0.345 nan 8.380 nan 0.000 0.474 351 L N 3.294 124.505 121.223 -0.020 0.000 2.873 351 L HA 0.117 4.457 4.340 0.000 0.000 0.236 351 L C -0.022 176.817 176.870 -0.051 0.000 1.375 351 L CA 0.202 55.020 54.840 -0.036 0.000 1.239 351 L CB -0.360 41.673 42.059 -0.045 0.000 1.603 351 L HN 0.604 nan 8.230 nan 0.000 0.430 352 D N -0.063 120.313 120.400 -0.041 0.000 3.784 352 D HA -0.049 4.591 4.640 0.000 0.000 0.261 352 D C 0.294 176.579 176.300 -0.026 0.000 1.391 352 D CA -0.285 53.692 54.000 -0.039 0.000 0.797 352 D CB 0.249 41.015 40.800 -0.056 0.000 1.391 352 D HN 0.219 nan 8.370 nan 0.000 0.734 353 E N 0.927 121.112 120.200 -0.024 0.000 3.075 353 E HA -0.115 4.235 4.350 0.000 0.000 0.225 353 E C 0.627 177.216 176.600 -0.018 0.000 1.411 353 E CA 0.559 56.945 56.400 -0.023 0.000 1.289 353 E CB 0.382 30.068 29.700 -0.023 0.000 1.239 353 E HN 0.396 nan 8.360 nan 0.000 0.435 354 E N -0.305 119.886 120.200 -0.015 0.000 2.444 354 E HA 0.026 4.376 4.350 0.000 0.000 0.203 354 E C 0.773 177.371 176.600 -0.005 0.000 0.847 354 E CA 0.076 56.470 56.400 -0.010 0.000 1.142 354 E CB -0.104 29.590 29.700 -0.010 0.000 1.125 354 E HN 0.044 nan 8.360 nan 0.000 0.521 355 S N 1.560 117.259 115.700 -0.002 0.000 2.569 355 S HA 0.007 4.477 4.470 0.000 0.000 0.274 355 S C 1.001 175.608 174.600 0.010 0.000 1.353 355 S CA -0.161 58.044 58.200 0.009 0.000 1.023 355 S CB 0.318 63.529 63.200 0.019 0.000 0.876 355 S HN 0.093 nan 8.310 nan 0.000 0.540 356 N N 1.784 120.495 118.700 0.017 0.000 2.422 356 N HA 0.007 4.747 4.740 0.000 0.000 0.181 356 N C 0.128 175.654 175.510 0.026 0.000 1.080 356 N CA 0.305 53.366 53.050 0.018 0.000 0.893 356 N CB -0.031 38.467 38.487 0.020 0.000 0.973 356 N HN 0.533 nan 8.380 nan 0.000 0.456 357 K N 1.670 122.094 120.400 0.040 0.000 2.155 357 K HA 0.071 4.391 4.320 0.000 0.000 0.240 357 K C 0.849 177.469 176.600 0.032 0.000 1.193 357 K CA -0.083 56.237 56.287 0.055 0.000 1.104 357 K CB 0.254 32.808 32.500 0.090 0.000 1.558 357 K HN -0.272 nan 8.250 nan 0.000 0.313 358 K N 1.046 121.425 120.400 -0.035 0.000 2.209 358 K HA -0.089 4.231 4.320 0.000 0.000 0.204 358 K C -0.447 175.804 176.600 -0.581 0.000 1.048 358 K CA 1.377 57.500 56.287 -0.273 0.000 0.940 358 K CB 0.052 32.346 32.500 -0.344 0.000 0.729 358 K HN 0.533 nan 8.250 nan 0.000 0.451 359 H N -2.157 116.796 119.070 -0.194 0.000 2.865 359 H HA 0.185 4.741 4.556 -0.000 0.000 0.362 359 H C -2.104 172.899 175.328 -0.542 0.000 1.114 359 H CA -2.072 53.706 56.048 -0.450 0.000 1.208 359 H CB 1.650 31.155 29.762 -0.428 0.000 1.727 359 H HN -0.189 nan 8.280 nan 0.000 0.534 360 P HA -0.164 nan 4.420 nan 0.000 0.220 360 P C -0.486 176.770 177.300 -0.073 0.000 1.144 360 P CA 1.363 64.207 63.100 -0.426 0.000 0.800 360 P CB 0.170 31.587 31.700 -0.473 0.000 0.772 361 F N -4.882 114.948 119.950 -0.200 0.000 2.703 361 F HA 0.644 5.171 4.527 -0.000 0.000 0.308 361 F C -3.169 172.383 175.800 -0.413 0.000 1.126 361 F CA -3.441 54.374 58.000 -0.308 0.000 0.959 361 F CB -0.428 38.384 39.000 -0.312 0.000 1.297 361 F HN -0.435 nan 8.300 nan 0.000 0.441 362 P HA -0.067 nan 4.420 nan 0.000 0.255 362 P C -0.755 176.482 177.300 -0.105 0.000 1.132 362 P CA 0.584 63.428 63.100 -0.426 0.000 0.766 362 P CB -0.094 31.046 31.700 -0.934 0.000 0.715 363 C N 6.116 125.338 119.300 -0.129 0.000 2.802 363 C HA 0.626 5.086 4.460 0.000 0.000 0.307 363 C C -1.978 172.746 174.990 -0.443 0.000 1.222 363 C CA -1.558 57.287 59.018 -0.288 0.000 1.580 363 C CB 2.173 29.525 27.740 -0.647 0.000 2.119 363 C HN 0.495 nan 8.230 nan 0.000 0.479 364 P HA 0.528 nan 4.420 nan 0.000 0.277 364 P C -0.537 176.698 177.300 -0.108 0.000 1.271 364 P CA 0.342 63.245 63.100 -0.329 0.000 0.795 364 P CB 1.425 32.835 31.700 -0.483 0.000 1.101 365 T N -2.042 112.481 114.554 -0.052 0.000 2.674 365 T HA 0.414 4.764 4.350 0.000 0.000 0.298 365 T C -1.434 173.272 174.700 0.009 0.000 1.775 365 T CA -0.269 61.886 62.100 0.092 0.000 0.960 365 T CB 0.296 69.375 68.868 0.351 0.000 1.976 365 T HN 0.675 nan 8.240 nan 0.000 0.459 366 T N -0.059 114.524 114.554 0.048 0.000 2.932 366 T HA 0.613 4.963 4.350 0.000 0.000 0.289 366 T C 0.498 175.214 174.700 0.028 0.000 1.039 366 T CA -0.590 61.486 62.100 -0.040 0.000 1.024 366 T CB 1.049 69.914 68.868 -0.004 0.000 1.090 366 T HN 0.539 nan 8.240 nan 0.000 0.496 367 Y N 0.402 120.750 120.300 0.079 0.000 2.128 367 Y HA -0.083 4.467 4.550 0.000 0.000 0.284 367 Y C 2.935 178.818 175.900 -0.029 0.000 1.154 367 Y CA 1.561 59.689 58.100 0.046 0.000 1.149 367 Y CB -0.526 37.956 38.460 0.037 0.000 0.976 367 Y HN 0.663 nan 8.280 nan 0.000 0.505 368 R N -0.014 120.562 120.500 0.127 0.000 2.096 368 R HA -0.179 4.162 4.340 0.000 0.000 0.229 368 R C 2.112 178.353 176.300 -0.099 0.000 1.134 368 R CA 2.419 58.516 56.100 -0.005 0.000 0.917 368 R CB -0.821 29.473 30.300 -0.010 0.000 0.832 368 R HN 0.219 nan 8.270 nan 0.000 0.430 369 T N 0.469 114.986 114.554 -0.061 0.000 2.848 369 T HA -0.213 4.137 4.350 0.000 0.000 0.269 369 T C 1.548 176.120 174.700 -0.213 0.000 1.081 369 T CA 1.436 63.488 62.100 -0.080 0.000 1.125 369 T CB -0.224 68.667 68.868 0.039 0.000 0.848 369 T HN 0.543 nan 8.240 nan 0.000 0.503 370 A N 0.563 123.312 122.820 -0.118 0.000 1.887 370 A HA 0.298 4.618 4.320 0.000 0.000 0.212 370 A C 2.128 179.549 177.584 -0.272 0.000 1.198 370 A CA 0.419 52.365 52.037 -0.153 0.000 0.628 370 A CB -0.445 18.468 19.000 -0.146 0.000 0.847 370 A HN 0.449 nan 8.150 nan 0.000 0.449 371 L N -0.394 120.709 121.223 -0.201 0.000 2.465 371 L HA -0.053 4.287 4.340 0.000 0.000 0.224 371 L C 2.165 178.883 176.870 -0.253 0.000 1.145 371 L CA 1.163 55.892 54.840 -0.186 0.000 0.834 371 L CB -0.156 41.836 42.059 -0.112 0.000 0.944 371 L HN 0.336 nan 8.230 nan 0.000 0.451 372 T N -2.167 112.160 114.554 -0.378 0.000 3.040 372 T HA 0.023 4.373 4.350 0.000 0.000 0.252 372 T C 0.861 175.075 174.700 -0.811 0.000 1.064 372 T CA 0.691 62.426 62.100 -0.608 0.000 1.110 372 T CB 0.270 68.678 68.868 -0.766 0.000 0.921 372 T HN 0.204 nan 8.240 nan 0.000 0.480 373 Y N -1.866 118.165 120.300 -0.449 0.000 2.437 373 Y HA 0.379 4.929 4.550 0.000 0.000 0.266 373 Y C 1.037 176.662 175.900 -0.458 0.000 1.077 373 Y CA -0.917 56.858 58.100 -0.541 0.000 1.235 373 Y CB 0.427 38.432 38.460 -0.759 0.000 1.303 373 Y HN 0.147 nan 8.280 nan 0.000 0.536 374 Y N -0.458 119.795 120.300 -0.077 0.000 2.506 374 Y HA 0.288 4.838 4.550 -0.000 0.000 0.287 374 Y C 1.068 176.889 175.900 -0.131 0.000 1.147 374 Y CA -0.600 57.429 58.100 -0.118 0.000 1.241 374 Y CB -0.409 37.906 38.460 -0.242 0.000 1.279 374 Y HN -0.210 nan 8.280 nan 0.000 0.527 375 L N 0.189 121.381 121.223 -0.052 0.000 2.600 375 L HA 0.241 4.581 4.340 0.000 0.000 0.221 375 L C -0.253 176.592 176.870 -0.043 0.000 1.197 375 L CA -0.318 54.486 54.840 -0.060 0.000 0.838 375 L CB 0.203 42.191 42.059 -0.119 0.000 1.474 375 L HN -0.015 nan 8.230 nan 0.000 0.514 376 D N 0.443 120.826 120.400 -0.028 0.000 2.358 376 D HA 0.258 4.898 4.640 0.000 0.000 0.253 376 D C -0.260 176.027 176.300 -0.021 0.000 1.288 376 D CA -0.346 53.638 54.000 -0.027 0.000 0.950 376 D CB 1.027 41.825 40.800 -0.003 0.000 1.197 376 D HN 0.471 nan 8.370 nan 0.000 0.550 377 I N 1.396 121.941 120.570 -0.042 0.000 3.850 377 I HA 0.280 4.450 4.170 0.000 0.000 0.333 377 I C 0.577 176.678 176.117 -0.027 0.000 1.511 377 I CA -0.246 61.042 61.300 -0.020 0.000 1.199 377 I CB 0.134 38.114 38.000 -0.034 0.000 1.217 377 I HN 0.163 nan 8.210 nan 0.000 0.423 378 T N -3.737 110.791 114.554 -0.043 0.000 3.262 378 T HA 0.319 4.669 4.350 0.000 0.000 0.300 378 T C 0.175 174.865 174.700 -0.016 0.000 0.959 378 T CA -0.394 61.639 62.100 -0.111 0.000 0.936 378 T CB -0.098 68.678 68.868 -0.153 0.000 1.169 378 T HN 0.284 nan 8.240 nan 0.000 0.532 379 N N 2.337 121.057 118.700 0.032 0.000 2.272 379 N HA 0.417 5.157 4.740 0.000 0.000 0.305 379 N C -3.162 172.379 175.510 0.051 0.000 1.103 379 N CA -1.673 51.403 53.050 0.044 0.000 0.791 379 N CB 2.202 40.708 38.487 0.033 0.000 1.356 379 N HN -0.020 nan 8.380 nan 0.000 0.486 380 P HA 0.049 nan 4.420 nan 0.000 0.253 380 P C -2.275 175.055 177.300 0.051 0.000 1.170 380 P CA -0.269 62.825 63.100 -0.009 0.000 0.806 380 P CB -0.393 31.270 31.700 -0.061 0.000 0.775 381 P HA -0.029 nan 4.420 nan 0.000 0.266 381 P C 0.454 177.876 177.300 0.204 0.000 1.186 381 P CA 0.317 63.480 63.100 0.104 0.000 0.767 381 P CB 0.492 32.240 31.700 0.080 0.000 0.820 382 R N 1.191 121.789 120.500 0.164 0.000 2.801 382 R HA 0.054 4.394 4.340 0.000 0.000 0.273 382 R C 1.804 178.168 176.300 0.107 0.000 1.080 382 R CA 0.449 56.646 56.100 0.160 0.000 1.197 382 R CB -0.529 29.818 30.300 0.079 0.000 1.109 382 R HN 0.574 nan 8.270 nan 0.000 0.535 383 T N -1.772 112.722 114.554 -0.101 0.000 2.897 383 T HA -0.191 4.159 4.350 0.000 0.000 0.271 383 T C 1.139 175.801 174.700 -0.063 0.000 1.084 383 T CA 1.734 63.674 62.100 -0.266 0.000 1.123 383 T CB -0.194 68.439 68.868 -0.392 0.000 0.865 383 T HN 0.690 nan 8.240 nan 0.000 0.496 384 N N 0.797 119.487 118.700 -0.017 0.000 2.432 384 N HA 0.070 4.810 4.740 0.000 0.000 0.174 384 N C 1.494 177.036 175.510 0.053 0.000 1.037 384 N CA 0.397 53.457 53.050 0.017 0.000 0.892 384 N CB -0.631 37.840 38.487 -0.025 0.000 1.049 384 N HN 0.291 nan 8.380 nan 0.000 0.442 385 V N 0.652 120.594 119.914 0.047 0.000 3.026 385 V HA -0.071 4.049 4.120 0.000 0.000 0.265 385 V C 1.846 177.956 176.094 0.026 0.000 1.121 385 V CA 1.161 63.483 62.300 0.037 0.000 1.142 385 V CB -0.770 31.081 31.823 0.046 0.000 0.730 385 V HN 0.342 nan 8.190 nan 0.000 0.503 386 L N -2.146 119.103 121.223 0.044 0.000 2.269 386 L HA 0.040 4.380 4.340 0.000 0.000 0.200 386 L C 2.349 179.194 176.870 -0.041 0.000 1.069 386 L CA 0.803 55.645 54.840 0.003 0.000 0.804 386 L CB -0.591 41.491 42.059 0.038 0.000 0.987 386 L HN 0.268 nan 8.230 nan 0.000 0.468 387 Y N 1.570 121.789 120.300 -0.136 0.000 2.181 387 Y HA -0.306 4.244 4.550 0.000 0.000 0.284 387 Y C 2.497 178.309 175.900 -0.147 0.000 1.179 387 Y CA 1.646 59.626 58.100 -0.199 0.000 1.179 387 Y CB 0.002 38.403 38.460 -0.099 0.000 0.973 387 Y HN 0.178 nan 8.280 nan 0.000 0.519 388 E N 0.233 120.553 120.200 0.201 0.000 2.001 388 E HA -0.188 4.162 4.350 0.000 0.000 0.193 388 E C 2.360 179.042 176.600 0.137 0.000 0.994 388 E CA 1.496 58.005 56.400 0.182 0.000 0.815 388 E CB -0.886 28.858 29.700 0.073 0.000 0.770 388 E HN 0.499 nan 8.360 nan 0.000 0.453 389 L N 1.208 122.466 121.223 0.059 0.000 2.151 389 L HA -0.297 4.043 4.340 0.000 0.000 0.215 389 L C 2.585 179.512 176.870 0.095 0.000 1.084 389 L CA 1.131 56.034 54.840 0.105 0.000 0.764 389 L CB -0.927 41.111 42.059 -0.036 0.000 0.891 389 L HN 0.099 nan 8.230 nan 0.000 0.435 390 A N 1.158 123.921 122.820 -0.095 0.000 1.873 390 A HA -0.333 3.987 4.320 0.000 0.000 0.219 390 A C 1.997 179.552 177.584 -0.049 0.000 1.269 390 A CA 2.399 54.314 52.037 -0.203 0.000 0.671 390 A CB -0.933 17.688 19.000 -0.632 0.000 0.842 390 A HN 0.624 nan 8.150 nan 0.000 0.460 391 Q N -1.489 118.286 119.800 -0.042 0.000 2.576 391 Q HA -0.014 4.326 4.340 0.000 0.000 0.219 391 Q C 0.332 176.188 176.000 -0.240 0.000 0.976 391 Q CA 1.226 56.968 55.803 -0.102 0.000 0.977 391 Q CB -0.828 27.832 28.738 -0.130 0.000 0.988 391 Q HN 0.785 nan 8.270 nan 0.000 0.555 392 Y N -0.309 119.992 120.300 0.002 0.000 2.557 392 Y HA 0.507 5.057 4.550 0.000 0.000 0.247 392 Y C 0.330 176.231 175.900 0.002 0.000 1.164 392 Y CA -0.607 57.501 58.100 0.013 0.000 1.218 392 Y CB 0.719 39.187 38.460 0.013 0.000 1.210 392 Y HN 0.168 nan 8.280 nan 0.000 0.529 393 A N 0.405 123.281 122.820 0.093 0.000 2.621 393 A HA 0.358 4.678 4.320 0.000 0.000 0.329 393 A C 1.464 179.080 177.584 0.053 0.000 1.458 393 A CA 0.241 52.316 52.037 0.063 0.000 1.052 393 A CB -0.233 18.773 19.000 0.009 0.000 1.142 393 A HN 0.398 nan 8.150 nan 0.000 0.523 394 S N 1.540 117.277 115.700 0.062 0.000 2.413 394 S HA -0.224 4.246 4.470 0.000 0.000 0.237 394 S C 0.775 175.398 174.600 0.039 0.000 1.044 394 S CA 1.602 59.830 58.200 0.046 0.000 1.024 394 S CB -0.389 62.841 63.200 0.050 0.000 0.829 394 S HN 0.761 nan 8.310 nan 0.000 0.475 395 E N 2.867 123.098 120.200 0.052 0.000 2.344 395 E HA 0.285 4.635 4.350 0.000 0.000 0.270 395 E C -1.760 174.868 176.600 0.046 0.000 1.021 395 E CA -2.215 54.216 56.400 0.052 0.000 0.887 395 E CB 1.005 30.749 29.700 0.074 0.000 0.997 395 E HN 0.107 nan 8.360 nan 0.000 0.429 396 P HA -0.180 nan 4.420 nan 0.000 0.210 396 P C 0.990 178.311 177.300 0.035 0.000 1.191 396 P CA 1.888 65.002 63.100 0.022 0.000 0.917 396 P CB -0.017 31.689 31.700 0.010 0.000 0.778 397 S N -0.190 115.531 115.700 0.034 0.000 2.423 397 S HA -0.259 4.211 4.470 0.000 0.000 0.238 397 S C 1.750 176.402 174.600 0.086 0.000 1.028 397 S CA 1.541 59.763 58.200 0.037 0.000 1.000 397 S CB -1.284 61.928 63.200 0.020 0.000 0.797 397 S HN 0.323 nan 8.310 nan 0.000 0.487 398 E N 0.969 121.243 120.200 0.122 0.000 2.060 398 E HA -0.082 4.268 4.350 0.000 0.000 0.189 398 E C 2.342 179.003 176.600 0.101 0.000 0.974 398 E CA 0.716 57.243 56.400 0.212 0.000 0.808 398 E CB -0.251 29.601 29.700 0.254 0.000 0.768 398 E HN 0.655 nan 8.360 nan 0.000 0.453 399 Q N 1.217 121.048 119.800 0.052 0.000 2.124 399 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 399 Q C 2.048 178.113 176.000 0.109 0.000 0.977 399 Q CA 1.626 57.451 55.803 0.037 0.000 0.850 399 Q CB 0.080 28.848 28.738 0.050 0.000 0.901 399 Q HN 0.061 nan 8.270 nan 0.000 0.429 400 E N 0.092 120.348 120.200 0.094 0.000 2.048 400 E HA -0.285 4.065 4.350 0.000 0.000 0.202 400 E C 1.670 178.368 176.600 0.164 0.000 1.021 400 E CA 2.236 58.691 56.400 0.092 0.000 0.825 400 E CB -0.498 29.234 29.700 0.053 0.000 0.756 400 E HN 0.592 nan 8.360 nan 0.000 0.454 401 H N -0.357 118.749 119.070 0.060 0.000 2.253 401 H HA -0.143 4.413 4.556 0.000 0.000 0.296 401 H C 2.293 177.657 175.328 0.060 0.000 1.074 401 H CA 1.646 57.743 56.048 0.081 0.000 1.263 401 H CB -0.201 29.671 29.762 0.184 0.000 1.363 401 H HN 0.156 nan 8.280 nan 0.000 0.489 402 L N -0.297 120.929 121.223 0.006 0.000 2.030 402 L HA -0.337 4.003 4.340 0.000 0.000 0.222 402 L C 2.567 179.362 176.870 -0.125 0.000 1.082 402 L CA 1.986 56.718 54.840 -0.180 0.000 0.785 402 L CB -0.794 41.054 42.059 -0.352 0.000 0.895 402 L HN 0.454 nan 8.230 nan 0.000 0.439 403 H N -0.355 118.660 119.070 -0.091 0.000 2.387 403 H HA -0.092 4.464 4.556 0.000 0.000 0.299 403 H C 1.891 177.211 175.328 -0.012 0.000 1.090 403 H CA 1.090 57.074 56.048 -0.107 0.000 1.332 403 H CB 0.078 29.749 29.762 -0.153 0.000 1.386 403 H HN 0.080 nan 8.280 nan 0.000 0.516 404 K N -0.077 120.413 120.400 0.151 0.000 2.574 404 K HA -0.045 4.275 4.320 0.000 0.000 0.193 404 K C 1.314 177.990 176.600 0.126 0.000 1.035 404 K CA 0.571 56.940 56.287 0.137 0.000 0.982 404 K CB 0.170 32.767 32.500 0.162 0.000 0.795 404 K HN 0.446 nan 8.250 nan 0.000 0.491 405 M N -1.562 118.098 119.600 0.100 0.000 2.447 405 M HA 0.114 4.594 4.480 0.000 0.000 0.255 405 M C 1.051 177.409 176.300 0.097 0.000 1.289 405 M CA 0.300 55.678 55.300 0.130 0.000 1.128 405 M CB 0.673 33.354 32.600 0.135 0.000 1.540 405 M HN -0.029 nan 8.290 nan 0.000 0.557 406 A N 0.664 123.511 122.820 0.044 0.000 2.379 406 A HA 0.269 4.589 4.320 0.000 0.000 0.236 406 A C 0.898 178.520 177.584 0.064 0.000 1.272 406 A CA 0.103 52.142 52.037 0.003 0.000 0.886 406 A CB -0.577 18.436 19.000 0.023 0.000 0.962 406 A HN 0.518 nan 8.150 nan 0.000 0.504 407 S N -1.034 114.712 115.700 0.076 0.000 2.626 407 S HA 0.201 4.671 4.470 0.000 0.000 0.257 407 S C 1.414 176.052 174.600 0.063 0.000 1.288 407 S CA 0.355 58.618 58.200 0.104 0.000 0.980 407 S CB 0.629 63.889 63.200 0.099 0.000 0.975 407 S HN 0.430 nan 8.310 nan 0.000 0.577 408 S N 0.585 116.326 115.700 0.068 0.000 2.359 408 S HA -0.037 4.433 4.470 0.000 0.000 0.223 408 S C 0.820 175.436 174.600 0.027 0.000 1.039 408 S CA 1.645 59.869 58.200 0.041 0.000 1.042 408 S CB -1.096 62.130 63.200 0.043 0.000 0.915 408 S HN 1.688 nan 8.310 nan 0.000 0.439 409 S N -3.285 112.438 115.700 0.038 0.000 2.710 409 S HA 0.510 4.980 4.470 0.000 0.000 0.283 409 S C 0.725 175.354 174.600 0.048 0.000 1.181 409 S CA -0.275 57.948 58.200 0.039 0.000 1.217 409 S CB -0.073 63.146 63.200 0.031 0.000 1.247 409 S HN 1.687 nan 8.310 nan 0.000 0.432 410 G N 2.158 110.986 108.800 0.048 0.000 2.728 410 G HA2 -0.340 3.620 3.960 0.000 0.000 0.269 410 G HA3 -0.340 3.620 3.960 0.000 0.000 0.269 410 G C 0.790 175.725 174.900 0.057 0.000 1.334 410 G CA 1.587 46.715 45.100 0.047 0.000 0.974 410 G HN 1.680 nan 8.290 nan 0.000 0.550 411 E N 0.884 121.119 120.200 0.058 0.000 2.001 411 E HA 0.168 4.518 4.350 0.000 0.000 0.193 411 E C 2.613 179.267 176.600 0.090 0.000 0.994 411 E CA 1.767 58.207 56.400 0.067 0.000 0.815 411 E CB -1.173 28.564 29.700 0.060 0.000 0.770 411 E HN 1.265 nan 8.360 nan 0.000 0.453 412 G N 1.441 110.301 108.800 0.099 0.000 2.547 412 G HA2 -0.416 3.544 3.960 0.000 0.000 0.221 412 G HA3 -0.416 3.544 3.960 0.000 0.000 0.221 412 G C 1.614 176.605 174.900 0.152 0.000 1.140 412 G CA 1.348 46.525 45.100 0.128 0.000 0.760 412 G HN 0.349 nan 8.290 nan 0.000 0.583 413 K N 0.352 120.820 120.400 0.113 0.000 2.059 413 K HA -0.187 4.133 4.320 0.000 0.000 0.212 413 K C 2.476 179.177 176.600 0.168 0.000 1.050 413 K CA 1.910 58.268 56.287 0.118 0.000 0.927 413 K CB -0.180 32.366 32.500 0.077 0.000 0.714 413 K HN 0.496 nan 8.250 nan 0.000 0.447 414 E N 0.213 120.495 120.200 0.135 0.000 2.072 414 E HA -0.179 4.171 4.350 0.000 0.000 0.190 414 E C 2.001 178.696 176.600 0.158 0.000 0.982 414 E CA 0.793 57.271 56.400 0.131 0.000 0.803 414 E CB -0.076 29.681 29.700 0.096 0.000 0.755 414 E HN 0.168 nan 8.360 nan 0.000 0.453 415 L N 0.675 121.999 121.223 0.168 0.000 1.943 415 L HA -0.246 4.094 4.340 0.000 0.000 0.215 415 L C 2.289 179.312 176.870 0.255 0.000 1.074 415 L CA 1.937 56.891 54.840 0.189 0.000 0.759 415 L CB -0.952 41.210 42.059 0.172 0.000 0.888 415 L HN 0.140 nan 8.230 nan 0.000 0.433 416 Y N -0.155 120.236 120.300 0.150 0.000 1.997 416 Y HA -0.370 4.180 4.550 -0.000 0.000 0.265 416 Y C 2.484 178.462 175.900 0.130 0.000 1.193 416 Y CA 2.433 60.622 58.100 0.148 0.000 1.106 416 Y CB -0.723 37.798 38.460 0.101 0.000 0.940 416 Y HN 0.251 nan 8.280 nan 0.000 0.494 417 L N -0.162 121.228 121.223 0.280 0.000 2.270 417 L HA -0.268 4.072 4.340 0.000 0.000 0.217 417 L C 2.182 179.077 176.870 0.042 0.000 1.107 417 L CA 2.035 56.966 54.840 0.153 0.000 0.772 417 L CB -0.432 41.746 42.059 0.200 0.000 0.902 417 L HN 0.617 nan 8.230 nan 0.000 0.439 418 S N -4.076 111.668 115.700 0.074 0.000 2.593 418 S HA -0.078 4.392 4.470 0.000 0.000 0.235 418 S C 1.208 175.876 174.600 0.113 0.000 1.059 418 S CA -0.578 57.670 58.200 0.081 0.000 0.953 418 S CB -0.398 62.867 63.200 0.108 0.000 0.897 418 S HN 0.512 nan 8.310 nan 0.000 0.507 419 W N 1.899 123.164 121.300 -0.059 0.000 2.812 419 W HA 0.443 5.103 4.660 0.000 0.000 0.263 419 W C 1.427 177.878 176.519 -0.113 0.000 1.284 419 W CA 0.260 57.569 57.345 -0.060 0.000 1.430 419 W CB 0.372 29.817 29.460 -0.026 0.000 1.088 419 W HN 0.121 nan 8.180 nan 0.000 0.623 420 V N -1.264 118.500 119.914 -0.251 0.000 2.806 420 V HA -0.070 4.050 4.120 0.000 0.000 0.239 420 V C 1.666 177.533 176.094 -0.378 0.000 1.113 420 V CA 1.182 63.215 62.300 -0.446 0.000 1.137 420 V CB -0.199 31.292 31.823 -0.553 0.000 0.865 420 V HN -0.148 nan 8.190 nan 0.000 0.482 421 V N -0.020 119.667 119.914 -0.379 0.000 2.302 421 V HA -0.141 3.979 4.120 0.000 0.000 0.243 421 V C 2.493 178.531 176.094 -0.092 0.000 1.036 421 V CA 1.915 64.087 62.300 -0.214 0.000 1.020 421 V CB -0.361 31.365 31.823 -0.162 0.000 0.657 421 V HN 0.472 nan 8.190 nan 0.000 0.453 422 E N 0.648 120.810 120.200 -0.064 0.000 2.028 422 E HA -0.080 4.270 4.350 0.000 0.000 0.191 422 E C 2.180 178.767 176.600 -0.021 0.000 0.988 422 E CA 1.454 57.848 56.400 -0.010 0.000 0.799 422 E CB -0.657 29.055 29.700 0.021 0.000 0.755 422 E HN 0.504 nan 8.360 nan 0.000 0.447 423 A N 0.343 123.112 122.820 -0.084 0.000 2.178 423 A HA -0.120 4.200 4.320 0.000 0.000 0.218 423 A C 0.424 177.936 177.584 -0.121 0.000 1.157 423 A CA 0.977 52.936 52.037 -0.130 0.000 0.689 423 A CB -0.260 18.566 19.000 -0.290 0.000 0.787 423 A HN 0.160 nan 8.150 nan 0.000 0.465 424 R N -1.660 118.789 120.500 -0.085 0.000 3.875 424 R HA -0.151 4.189 4.340 0.000 0.000 0.321 424 R C -0.428 175.835 176.300 -0.061 0.000 1.196 424 R CA 0.963 57.053 56.100 -0.016 0.000 0.868 424 R CB -2.423 27.931 30.300 0.089 0.000 1.333 424 R HN 0.706 nan 8.270 nan 0.000 0.522 425 R N 2.587 122.961 120.500 -0.209 0.000 2.446 425 R HA -0.001 4.339 4.340 0.000 0.000 0.314 425 R C 1.103 177.295 176.300 -0.181 0.000 1.003 425 R CA 0.373 56.290 56.100 -0.305 0.000 1.018 425 R CB 0.246 30.213 30.300 -0.555 0.000 0.945 425 R HN 0.299 nan 8.270 nan 0.000 0.419 426 H N 1.881 120.857 119.070 -0.157 0.000 2.517 426 H HA 0.087 4.643 4.556 0.000 0.000 0.346 426 H C 1.209 176.484 175.328 -0.089 0.000 1.222 426 H CA -0.962 55.026 56.048 -0.101 0.000 1.314 426 H CB 0.814 30.531 29.762 -0.076 0.000 1.609 426 H HN 0.433 nan 8.280 nan 0.000 0.571 427 I N 0.844 121.428 120.570 0.024 0.000 2.182 427 I HA -0.333 3.837 4.170 0.000 0.000 0.248 427 I C 2.121 178.185 176.117 -0.087 0.000 1.073 427 I CA 1.374 62.662 61.300 -0.021 0.000 1.335 427 I CB -0.723 37.292 38.000 0.025 0.000 1.031 427 I HN 0.645 nan 8.210 nan 0.000 0.420 428 L N 0.074 121.242 121.223 -0.093 0.000 2.217 428 L HA 0.037 4.377 4.340 0.000 0.000 0.211 428 L C 2.341 179.028 176.870 -0.306 0.000 1.107 428 L CA 1.827 56.587 54.840 -0.135 0.000 0.783 428 L CB -0.826 41.262 42.059 0.049 0.000 0.919 428 L HN 0.304 nan 8.230 nan 0.000 0.442 429 A N -0.577 121.875 122.820 -0.612 0.000 1.855 429 A HA -0.096 4.224 4.320 0.000 0.000 0.213 429 A C 2.044 179.467 177.584 -0.268 0.000 1.195 429 A CA 1.476 53.232 52.037 -0.468 0.000 0.610 429 A CB -0.718 17.922 19.000 -0.600 0.000 0.837 429 A HN 0.311 nan 8.150 nan 0.000 0.444 430 I N 0.310 120.744 120.570 -0.226 0.000 2.399 430 I HA -0.251 3.919 4.170 0.000 0.000 0.254 430 I C 2.221 178.403 176.117 0.108 0.000 1.146 430 I CA 1.073 62.358 61.300 -0.025 0.000 1.412 430 I CB -0.377 37.633 38.000 0.017 0.000 1.076 430 I HN 0.287 nan 8.210 nan 0.000 0.432 431 L N -1.059 120.170 121.223 0.009 0.000 2.127 431 L HA -0.120 4.220 4.340 0.000 0.000 0.203 431 L C 2.201 179.091 176.870 0.034 0.000 1.080 431 L CA 0.831 55.697 54.840 0.043 0.000 0.768 431 L CB -0.500 41.557 42.059 -0.004 0.000 0.924 431 L HN 0.236 nan 8.230 nan 0.000 0.444 432 Q N -0.336 119.446 119.800 -0.030 0.000 2.472 432 Q HA -0.120 4.220 4.340 0.000 0.000 0.208 432 Q C 0.536 176.515 176.000 -0.036 0.000 0.958 432 Q CA 0.676 56.459 55.803 -0.035 0.000 0.932 432 Q CB 0.157 28.855 28.738 -0.067 0.000 1.007 432 Q HN 0.400 nan 8.270 nan 0.000 0.508 433 D N -1.292 119.076 120.400 -0.053 0.000 2.398 433 D HA 0.037 4.677 4.640 0.000 0.000 0.210 433 D C -0.776 175.370 176.300 -0.256 0.000 1.094 433 D CA 0.344 54.271 54.000 -0.122 0.000 0.839 433 D CB 0.539 41.263 40.800 -0.128 0.000 0.963 433 D HN 0.122 nan 8.370 nan 0.000 0.506 434 Y N 0.655 121.008 120.300 0.089 0.000 2.662 434 Y HA 0.254 4.804 4.550 -0.000 0.000 0.358 434 Y C -2.018 173.916 175.900 0.056 0.000 1.041 434 Y CA -2.511 55.642 58.100 0.089 0.000 1.184 434 Y CB 1.462 39.977 38.460 0.092 0.000 1.114 434 Y HN -0.140 nan 8.280 nan 0.000 0.650 435 P HA -0.015 nan 4.420 nan 0.000 0.271 435 P C 0.501 177.861 177.300 0.100 0.000 1.601 435 P CA 0.824 63.982 63.100 0.097 0.000 0.856 435 P CB 0.029 31.766 31.700 0.061 0.000 1.820 436 S N -1.802 113.972 115.700 0.124 0.000 2.290 436 S HA 0.005 4.475 4.470 0.000 0.000 0.266 436 S C 0.271 174.932 174.600 0.101 0.000 0.995 436 S CA -0.309 57.952 58.200 0.101 0.000 1.482 436 S CB -0.728 62.534 63.200 0.102 0.000 1.176 436 S HN 0.110 nan 8.310 nan 0.000 0.599 437 L N 4.440 125.735 121.223 0.120 0.000 2.415 437 L HA 0.549 4.889 4.340 0.000 0.000 0.269 437 L C -0.420 176.491 176.870 0.069 0.000 1.244 437 L CA 0.233 55.128 54.840 0.092 0.000 1.113 437 L CB -0.462 41.647 42.059 0.084 0.000 1.352 437 L HN 0.147 nan 8.230 nan 0.000 0.433 438 R N 4.855 125.398 120.500 0.071 0.000 2.983 438 R HA 0.420 4.760 4.340 0.000 0.000 0.300 438 R C -2.385 173.919 176.300 0.007 0.000 1.367 438 R CA -1.668 54.452 56.100 0.033 0.000 1.564 438 R CB -0.281 30.044 30.300 0.041 0.000 1.314 438 R HN 0.447 nan 8.270 nan 0.000 0.622 439 P HA 0.193 nan 4.420 nan 0.000 0.273 439 P C -2.407 174.736 177.300 -0.262 0.000 1.250 439 P CA -1.102 61.778 63.100 -0.367 0.000 0.793 439 P CB -0.001 31.312 31.700 -0.645 0.000 1.011 440 P HA 0.052 nan 4.420 nan 0.000 0.271 440 P C 1.067 178.293 177.300 -0.123 0.000 1.220 440 P CA -0.209 62.817 63.100 -0.122 0.000 0.768 440 P CB 0.619 32.297 31.700 -0.036 0.000 0.848 441 I N 3.361 123.836 120.570 -0.158 0.000 2.300 441 I HA -0.288 3.882 4.170 0.000 0.000 0.252 441 I C 1.604 177.619 176.117 -0.171 0.000 1.119 441 I CA 2.015 63.158 61.300 -0.261 0.000 1.384 441 I CB -0.500 37.180 38.000 -0.533 0.000 1.062 441 I HN 0.388 nan 8.210 nan 0.000 0.426 442 D N -1.519 118.873 120.400 -0.013 0.000 2.183 442 D HA -0.253 4.387 4.640 0.000 0.000 0.205 442 D C 2.107 178.547 176.300 0.233 0.000 0.962 442 D CA 1.389 55.513 54.000 0.207 0.000 0.849 442 D CB -0.989 39.986 40.800 0.292 0.000 0.978 442 D HN 0.624 nan 8.370 nan 0.000 0.488 443 H N 0.034 119.129 119.070 0.041 0.000 2.352 443 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 443 H C 2.215 177.571 175.328 0.047 0.000 1.097 443 H CA 0.614 56.689 56.048 0.044 0.000 1.311 443 H CB 0.165 29.892 29.762 -0.058 0.000 1.377 443 H HN 0.008 nan 8.280 nan 0.000 0.504 444 L N 0.561 121.817 121.223 0.056 0.000 2.131 444 L HA -0.169 4.171 4.340 0.000 0.000 0.210 444 L C 2.147 179.064 176.870 0.079 0.000 1.092 444 L CA 1.306 56.137 54.840 -0.016 0.000 0.759 444 L CB -0.775 41.244 42.059 -0.066 0.000 0.903 444 L HN 0.443 nan 8.230 nan 0.000 0.435 445 C N -0.758 118.641 119.300 0.164 0.000 2.500 445 C HA -0.030 4.430 4.460 0.000 0.000 0.273 445 C C 2.550 177.745 174.990 0.342 0.000 1.428 445 C CA 0.618 59.782 59.018 0.243 0.000 1.766 445 C CB -1.003 26.967 27.740 0.383 0.000 1.817 445 C HN 0.641 nan 8.230 nan 0.000 0.543 446 E N 0.479 120.877 120.200 0.329 0.000 2.276 446 E HA 0.022 4.372 4.350 0.000 0.000 0.193 446 E C 1.785 178.568 176.600 0.305 0.000 0.983 446 E CA 0.481 57.117 56.400 0.394 0.000 0.861 446 E CB 0.077 30.073 29.700 0.492 0.000 0.817 446 E HN 0.604 nan 8.360 nan 0.000 0.485 447 L N 0.853 122.197 121.223 0.202 0.000 2.307 447 L HA 0.156 4.496 4.340 0.000 0.000 0.211 447 L C 1.081 178.012 176.870 0.101 0.000 1.099 447 L CA 0.035 54.947 54.840 0.119 0.000 0.816 447 L CB 0.025 42.091 42.059 0.013 0.000 0.952 447 L HN 0.091 nan 8.230 nan 0.000 0.455 448 L N 2.969 124.251 121.223 0.098 0.000 2.418 448 L HA 0.136 4.476 4.340 0.000 0.000 0.274 448 L C -1.443 175.479 176.870 0.086 0.000 1.135 448 L CA -1.624 53.259 54.840 0.073 0.000 0.870 448 L CB 0.286 42.371 42.059 0.043 0.000 1.154 448 L HN -0.062 nan 8.230 nan 0.000 0.462 449 P HA -0.001 nan 4.420 nan 0.000 0.273 449 P C -0.561 176.781 177.300 0.071 0.000 1.252 449 P CA -0.264 62.883 63.100 0.078 0.000 0.809 449 P CB 0.587 32.325 31.700 0.064 0.000 1.017 450 R N -0.695 119.851 120.500 0.077 0.000 2.573 450 R HA 0.452 4.792 4.340 0.000 0.000 0.272 450 R C -0.262 176.072 176.300 0.057 0.000 1.009 450 R CA -1.184 54.963 56.100 0.078 0.000 1.059 450 R CB -0.020 30.342 30.300 0.103 0.000 1.112 450 R HN 0.427 nan 8.270 nan 0.000 0.517 451 L N 3.728 124.988 121.223 0.062 0.000 2.268 451 L HA 0.150 4.490 4.340 0.000 0.000 0.289 451 L C -0.213 176.681 176.870 0.041 0.000 1.064 451 L CA -0.130 54.727 54.840 0.030 0.000 0.824 451 L CB 0.528 42.595 42.059 0.013 0.000 1.202 451 L HN 0.378 nan 8.230 nan 0.000 0.433 452 Q N 4.723 124.517 119.800 -0.010 0.000 2.230 452 Q HA 0.596 4.936 4.340 0.000 0.000 0.253 452 Q C -0.109 175.753 176.000 -0.231 0.000 0.919 452 Q CA -0.569 55.198 55.803 -0.059 0.000 0.908 452 Q CB 1.258 29.992 28.738 -0.007 0.000 1.245 452 Q HN 0.682 nan 8.270 nan 0.000 0.437 453 A N 2.740 125.250 122.820 -0.517 0.000 2.492 453 A HA 0.257 4.577 4.320 0.000 0.000 0.236 453 A C -0.102 177.148 177.584 -0.558 0.000 1.078 453 A CA -0.094 51.500 52.037 -0.738 0.000 0.773 453 A CB 0.142 18.401 19.000 -1.234 0.000 1.023 453 A HN 0.668 nan 8.150 nan 0.000 0.504 454 R N -0.877 119.334 120.500 -0.483 0.000 2.598 454 R HA 0.595 4.935 4.340 0.000 0.000 0.279 454 R C -1.489 174.411 176.300 -0.667 0.000 0.984 454 R CA -0.116 55.733 56.100 -0.418 0.000 0.999 454 R CB 0.864 31.085 30.300 -0.132 0.000 1.114 454 R HN 0.673 nan 8.270 nan 0.000 0.493 455 Y N 0.866 120.826 120.300 -0.568 0.000 2.446 455 Y HA 0.493 5.043 4.550 -0.000 0.000 0.338 455 Y C -0.746 174.529 175.900 -1.042 0.000 1.055 455 Y CA -0.405 57.355 58.100 -0.566 0.000 1.101 455 Y CB 1.520 39.713 38.460 -0.445 0.000 1.221 455 Y HN 0.422 nan 8.280 nan 0.000 0.460 456 Y N -0.242 120.007 120.300 -0.084 0.000 2.433 456 Y HA 0.317 4.867 4.550 -0.000 0.000 0.337 456 Y C -0.171 175.667 175.900 -0.103 0.000 1.026 456 Y CA -1.085 56.898 58.100 -0.196 0.000 1.037 456 Y CB 2.284 40.636 38.460 -0.181 0.000 1.245 456 Y HN 0.454 nan 8.280 nan 0.000 0.443 457 S N 4.000 119.650 115.700 -0.084 0.000 2.455 457 S HA 0.369 4.839 4.470 0.000 0.000 0.278 457 S C -0.021 174.520 174.600 -0.097 0.000 1.216 457 S CA -0.513 57.611 58.200 -0.126 0.000 1.055 457 S CB -0.412 62.739 63.200 -0.080 0.000 0.939 457 S HN 0.502 nan 8.310 nan 0.000 0.494 458 I N 3.888 124.391 120.570 -0.112 0.000 2.775 458 I HA 0.029 4.199 4.170 0.000 0.000 0.290 458 I C 0.857 176.944 176.117 -0.051 0.000 1.203 458 I CA 0.070 61.339 61.300 -0.051 0.000 1.433 458 I CB 0.440 38.446 38.000 0.009 0.000 1.354 458 I HN 0.704 nan 8.210 nan 0.000 0.579 459 A N 5.619 128.436 122.820 -0.004 0.000 3.215 459 A HA 0.595 4.915 4.320 0.000 0.000 0.320 459 A C -0.199 177.394 177.584 0.015 0.000 1.084 459 A CA -0.220 51.814 52.037 -0.005 0.000 0.969 459 A CB -0.123 18.897 19.000 0.033 0.000 1.064 459 A HN 0.734 nan 8.150 nan 0.000 0.513 460 S N -0.834 114.862 115.700 -0.007 0.000 2.606 460 S HA 0.511 4.981 4.470 0.000 0.000 0.290 460 S C -0.561 174.056 174.600 0.028 0.000 1.103 460 S CA -0.166 57.999 58.200 -0.058 0.000 0.870 460 S CB 0.446 63.385 63.200 -0.436 0.000 1.077 460 S HN 1.382 nan 8.310 nan 0.000 0.448 461 S N 1.075 116.768 115.700 -0.012 0.000 2.525 461 S HA 0.507 4.977 4.470 0.000 0.000 0.278 461 S C 1.168 175.644 174.600 -0.207 0.000 1.234 461 S CA -0.009 58.115 58.200 -0.126 0.000 1.058 461 S CB 1.050 64.169 63.200 -0.136 0.000 0.983 461 S HN 1.676 nan 8.310 nan 0.000 0.495 462 S N 2.169 117.588 115.700 -0.469 0.000 2.595 462 S HA -0.019 4.451 4.470 0.000 0.000 0.235 462 S C 1.200 175.569 174.600 -0.385 0.000 0.974 462 S CA 0.084 58.009 58.200 -0.459 0.000 0.942 462 S CB -0.349 62.412 63.200 -0.730 0.000 0.766 462 S HN 0.691 nan 8.310 nan 0.000 0.536 463 K N 0.941 121.032 120.400 -0.515 0.000 2.305 463 K HA 0.220 4.540 4.320 0.000 0.000 0.199 463 K C 1.579 177.672 176.600 -0.844 0.000 1.047 463 K CA 0.630 56.362 56.287 -0.925 0.000 0.976 463 K CB -0.226 31.429 32.500 -1.408 0.000 0.765 463 K HN 0.483 nan 8.250 nan 0.000 0.474 464 V N -0.960 118.687 119.914 -0.445 0.000 3.473 464 V HA 0.074 4.194 4.120 0.000 0.000 0.253 464 V C -0.085 175.798 176.094 -0.351 0.000 1.340 464 V CA 0.167 62.288 62.300 -0.299 0.000 1.103 464 V CB -0.079 31.692 31.823 -0.086 0.000 0.881 464 V HN 0.151 nan 8.190 nan 0.000 0.451 465 H N 1.194 120.188 119.070 -0.126 0.000 2.471 465 H HA 0.277 4.833 4.556 0.000 0.000 0.234 465 H C -1.799 173.534 175.328 0.009 0.000 1.388 465 H CA -1.392 54.608 56.048 -0.080 0.000 1.198 465 H CB 0.781 30.427 29.762 -0.194 0.000 1.714 465 H HN 0.207 nan 8.280 nan 0.000 0.536 466 P HA -0.116 nan 4.420 nan 0.000 0.220 466 P C -0.058 177.321 177.300 0.133 0.000 1.148 466 P CA 1.038 64.205 63.100 0.111 0.000 0.803 466 P CB 0.472 32.157 31.700 -0.025 0.000 0.782 467 N N -0.754 117.966 118.700 0.033 0.000 2.467 467 N HA 0.174 4.914 4.740 0.000 0.000 0.278 467 N C -0.647 174.833 175.510 -0.050 0.000 1.306 467 N CA -0.090 52.940 53.050 -0.034 0.000 0.905 467 N CB 0.535 39.001 38.487 -0.036 0.000 1.236 467 N HN -0.103 nan 8.380 nan 0.000 0.509 468 S N 0.182 115.838 115.700 -0.073 0.000 2.536 468 S HA 0.243 4.713 4.470 0.000 0.000 0.246 468 S C -0.977 173.459 174.600 -0.272 0.000 1.077 468 S CA -0.556 57.600 58.200 -0.072 0.000 1.091 468 S CB 0.091 63.374 63.200 0.138 0.000 1.148 468 S HN -0.075 nan 8.310 nan 0.000 0.447 469 V N 5.707 125.420 119.914 -0.334 0.000 2.583 469 V HA 0.409 4.529 4.120 0.000 0.000 0.287 469 V C 0.111 176.144 176.094 -0.102 0.000 1.051 469 V CA -0.230 61.811 62.300 -0.431 0.000 1.010 469 V CB 0.806 32.364 31.823 -0.440 0.000 0.988 469 V HN 0.857 nan 8.190 nan 0.000 0.478 470 H N 4.392 123.324 119.070 -0.230 0.000 2.511 470 H HA 0.547 5.103 4.556 0.000 0.000 0.328 470 H C -0.695 174.506 175.328 -0.212 0.000 1.044 470 H CA -0.742 55.159 56.048 -0.246 0.000 1.212 470 H CB 1.635 31.292 29.762 -0.176 0.000 1.428 470 H HN 0.490 nan 8.280 nan 0.000 0.483 471 I N 3.553 124.012 120.570 -0.185 0.000 2.355 471 I HA 0.121 4.291 4.170 0.000 0.000 0.288 471 I C -0.188 175.841 176.117 -0.147 0.000 0.999 471 I CA -0.592 60.608 61.300 -0.165 0.000 1.163 471 I CB 1.205 39.027 38.000 -0.297 0.000 1.316 471 I HN 0.562 nan 8.210 nan 0.000 0.454 472 C N 7.252 126.562 119.300 0.018 0.000 2.251 472 C HA 0.901 5.361 4.460 0.000 0.000 0.323 472 C C 0.181 175.217 174.990 0.077 0.000 1.241 472 C CA -0.018 59.060 59.018 0.100 0.000 1.601 472 C CB -0.670 27.236 27.740 0.276 0.000 2.251 472 C HN 0.890 nan 8.230 nan 0.000 0.488 473 A N 4.681 127.516 122.820 0.024 0.000 2.587 473 A HA 0.748 5.068 4.320 0.000 0.000 0.293 473 A C -1.124 176.492 177.584 0.054 0.000 1.087 473 A CA -0.434 51.647 52.037 0.074 0.000 0.692 473 A CB 1.386 20.441 19.000 0.092 0.000 1.291 473 A HN 1.612 nan 8.150 nan 0.000 0.407 474 V N 1.256 121.226 119.914 0.093 0.000 2.481 474 V HA 0.676 4.796 4.120 0.000 0.000 0.286 474 V C 0.593 176.745 176.094 0.096 0.000 1.042 474 V CA 0.072 62.424 62.300 0.087 0.000 0.928 474 V CB 1.155 33.033 31.823 0.092 0.000 0.986 474 V HN 1.753 nan 8.190 nan 0.000 0.462 475 A N 6.362 129.252 122.820 0.116 0.000 2.404 475 A HA 0.551 4.871 4.320 0.000 0.000 0.273 475 A C -0.203 177.429 177.584 0.080 0.000 1.144 475 A CA -0.242 51.853 52.037 0.097 0.000 0.806 475 A CB 0.432 19.491 19.000 0.098 0.000 1.080 475 A HN 0.975 nan 8.150 nan 0.000 0.509 476 V N 3.884 123.838 119.914 0.066 0.000 2.389 476 V HA 0.222 4.342 4.120 0.000 0.000 0.264 476 V C 0.339 176.503 176.094 0.116 0.000 1.049 476 V CA 0.257 62.590 62.300 0.055 0.000 0.932 476 V CB 0.364 32.189 31.823 0.004 0.000 1.011 476 V HN 0.946 nan 8.190 nan 0.000 0.475 477 E N 4.764 125.051 120.200 0.144 0.000 2.255 477 E HA 0.554 4.904 4.350 0.000 0.000 0.256 477 E C -1.685 175.081 176.600 0.277 0.000 0.887 477 E CA -0.582 55.931 56.400 0.188 0.000 0.782 477 E CB 1.729 31.479 29.700 0.084 0.000 1.214 477 E HN 0.688 nan 8.360 nan 0.000 0.417 478 Y N 0.423 120.721 120.300 -0.003 0.000 2.644 478 Y HA 0.552 5.102 4.550 0.000 0.000 0.338 478 Y C -1.072 174.826 175.900 -0.003 0.000 1.119 478 Y CA -1.812 56.288 58.100 0.001 0.000 1.060 478 Y CB 1.018 39.481 38.460 0.004 0.000 1.294 478 Y HN 0.302 nan 8.280 nan 0.000 0.472 479 E N 1.803 121.992 120.200 -0.019 0.000 2.256 479 E HA 0.676 5.026 4.350 0.000 0.000 0.243 479 E C -0.734 175.804 176.600 -0.103 0.000 0.925 479 E CA -0.685 55.645 56.400 -0.116 0.000 0.748 479 E CB 0.547 30.226 29.700 -0.035 0.000 1.206 479 E HN 0.971 nan 8.360 nan 0.000 0.428 480 A N 3.543 126.217 122.820 -0.243 0.000 2.386 480 A HA 0.094 4.414 4.320 0.000 0.000 0.246 480 A C 0.734 178.278 177.584 -0.067 0.000 1.089 480 A CA -0.113 51.852 52.037 -0.120 0.000 0.790 480 A CB 0.411 19.294 19.000 -0.194 0.000 1.042 480 A HN 0.760 nan 8.150 nan 0.000 0.497 481 K N 0.629 121.012 120.400 -0.027 0.000 2.574 481 K HA -0.063 4.257 4.320 0.000 0.000 0.193 481 K C 1.380 177.951 176.600 -0.049 0.000 1.035 481 K CA 1.092 57.370 56.287 -0.016 0.000 0.982 481 K CB -0.151 32.357 32.500 0.014 0.000 0.795 481 K HN 0.746 nan 8.250 nan 0.000 0.491 482 S N -0.999 114.637 115.700 -0.107 0.000 2.593 482 S HA 0.185 4.655 4.470 0.000 0.000 0.217 482 S C 1.396 175.933 174.600 -0.105 0.000 0.966 482 S CA 0.196 58.299 58.200 -0.161 0.000 0.914 482 S CB 0.250 63.310 63.200 -0.234 0.000 0.776 482 S HN 0.459 nan 8.310 nan 0.000 0.523 483 G N 2.864 111.620 108.800 -0.074 0.000 5.005 483 G HA2 -0.300 3.660 3.960 0.000 0.000 0.251 483 G HA3 -0.300 3.660 3.960 0.000 0.000 0.251 483 G C 0.209 175.065 174.900 -0.074 0.000 1.536 483 G CA -0.264 44.803 45.100 -0.055 0.000 1.060 483 G HN 0.810 nan 8.290 nan 0.000 0.683 484 R N 1.193 121.644 120.500 -0.082 0.000 2.802 484 R HA 0.291 4.631 4.340 0.000 0.000 0.264 484 R C -0.175 176.050 176.300 -0.126 0.000 0.996 484 R CA 0.554 56.606 56.100 -0.080 0.000 1.123 484 R CB -0.111 30.158 30.300 -0.052 0.000 0.996 484 R HN 0.710 nan 8.270 nan 0.000 0.444 485 V N 3.134 122.973 119.914 -0.125 0.000 2.277 485 V HA 0.137 4.257 4.120 0.000 0.000 0.269 485 V C 0.423 176.381 176.094 -0.226 0.000 1.036 485 V CA -0.645 61.541 62.300 -0.189 0.000 0.821 485 V CB 0.188 31.943 31.823 -0.114 0.000 1.052 485 V HN 0.713 nan 8.190 nan 0.000 0.462 486 N N 4.355 122.808 118.700 -0.413 0.000 2.326 486 N HA 0.344 5.084 4.740 0.000 0.000 0.239 486 N C -0.424 175.003 175.510 -0.139 0.000 1.301 486 N CA -0.324 52.520 53.050 -0.345 0.000 0.909 486 N CB 0.719 38.921 38.487 -0.474 0.000 1.156 486 N HN 0.447 nan 8.380 nan 0.000 0.462 487 K N -0.130 120.260 120.400 -0.018 0.000 2.508 487 K HA 0.276 4.596 4.320 0.000 0.000 0.260 487 K C -0.641 176.010 176.600 0.086 0.000 0.949 487 K CA -0.790 55.534 56.287 0.062 0.000 0.834 487 K CB 2.005 34.503 32.500 -0.002 0.000 1.365 487 K HN 0.678 nan 8.250 nan 0.000 0.437 488 G N 1.319 110.174 108.800 0.092 0.000 2.272 488 G HA2 0.149 4.109 3.960 0.000 0.000 0.274 488 G HA3 0.149 4.109 3.960 0.000 0.000 0.274 488 G C 1.209 176.147 174.900 0.063 0.000 1.136 488 G CA -0.262 44.882 45.100 0.074 0.000 1.098 488 G HN 0.291 nan 8.290 nan 0.000 0.425 489 V N 3.347 123.284 119.914 0.038 0.000 2.250 489 V HA -0.362 3.758 4.120 0.000 0.000 0.253 489 V C 2.979 179.122 176.094 0.081 0.000 1.065 489 V CA 2.831 65.142 62.300 0.019 0.000 1.039 489 V CB -1.179 30.633 31.823 -0.019 0.000 0.647 489 V HN 0.806 nan 8.190 nan 0.000 0.446 490 A N 0.261 123.156 122.820 0.124 0.000 1.881 490 A HA -0.068 4.252 4.320 0.000 0.000 0.210 490 A C 2.401 180.157 177.584 0.286 0.000 1.239 490 A CA 1.586 53.786 52.037 0.271 0.000 0.629 490 A CB -1.151 17.993 19.000 0.240 0.000 0.906 490 A HN 0.558 nan 8.150 nan 0.000 0.460 491 T N -0.356 114.303 114.554 0.176 0.000 2.792 491 T HA -0.186 4.164 4.350 0.000 0.000 0.268 491 T C 1.961 176.688 174.700 0.045 0.000 1.059 491 T CA 1.969 64.122 62.100 0.088 0.000 1.136 491 T CB -0.511 68.413 68.868 0.093 0.000 0.846 491 T HN 0.302 nan 8.240 nan 0.000 0.489 492 S N 0.366 116.115 115.700 0.082 0.000 2.311 492 S HA 0.023 4.493 4.470 0.000 0.000 0.209 492 S C 1.465 176.097 174.600 0.054 0.000 1.029 492 S CA 0.719 58.945 58.200 0.044 0.000 0.968 492 S CB -0.797 62.435 63.200 0.053 0.000 0.946 492 S HN 0.798 nan 8.310 nan 0.000 0.450 493 W N 2.870 124.143 121.300 -0.045 0.000 2.290 493 W HA -0.240 4.420 4.660 -0.000 0.000 0.318 493 W C 1.860 178.352 176.519 -0.045 0.000 1.248 493 W CA 1.730 59.053 57.345 -0.038 0.000 1.263 493 W CB -0.731 28.717 29.460 -0.020 0.000 1.147 493 W HN 0.315 nan 8.180 nan 0.000 0.494 494 L N 1.088 122.089 121.223 -0.370 0.000 2.275 494 L HA -0.106 4.234 4.340 0.000 0.000 0.215 494 L C 2.816 179.404 176.870 -0.469 0.000 1.119 494 L CA 1.937 56.321 54.840 -0.760 0.000 0.790 494 L CB -0.651 41.175 42.059 -0.389 0.000 0.919 494 L HN 0.158 nan 8.230 nan 0.000 0.443 495 R N -0.165 120.177 120.500 -0.264 0.000 2.062 495 R HA -0.071 4.269 4.340 0.000 0.000 0.226 495 R C 2.232 178.422 176.300 -0.183 0.000 1.125 495 R CA 1.162 57.157 56.100 -0.175 0.000 0.966 495 R CB -0.355 29.881 30.300 -0.106 0.000 0.861 495 R HN 0.444 nan 8.270 nan 0.000 0.433 496 A N 1.867 124.575 122.820 -0.188 0.000 1.972 496 A HA -0.058 4.262 4.320 0.000 0.000 0.219 496 A C 0.529 178.002 177.584 -0.184 0.000 1.169 496 A CA 0.771 52.716 52.037 -0.153 0.000 0.635 496 A CB -0.267 18.667 19.000 -0.110 0.000 0.810 496 A HN 0.145 nan 8.150 nan 0.000 0.446 497 K N 1.916 122.137 120.400 -0.298 0.000 2.473 497 K HA -0.010 4.309 4.320 0.000 0.000 0.277 497 K C 0.009 176.495 176.600 -0.189 0.000 1.052 497 K CA 0.696 56.812 56.287 -0.285 0.000 1.114 497 K CB -0.085 32.151 32.500 -0.439 0.000 0.869 497 K HN 0.831 nan 8.250 nan 0.000 0.481 498 E N 3.350 123.472 120.200 -0.131 0.000 2.256 498 E HA 0.500 4.850 4.350 0.000 0.000 0.267 498 E C -2.429 174.126 176.600 -0.076 0.000 0.892 498 E CA -2.246 54.098 56.400 -0.094 0.000 0.775 498 E CB 0.845 30.503 29.700 -0.070 0.000 1.207 498 E HN 0.125 nan 8.360 nan 0.000 0.420 507 A N 2.585 125.379 122.820 -0.042 0.000 2.478 507 A HA 0.505 4.825 4.320 0.000 0.000 0.327 507 A C 0.226 177.777 177.584 -0.055 0.000 1.431 507 A CA -0.342 51.661 52.037 -0.057 0.000 1.014 507 A CB 0.121 19.061 19.000 -0.100 0.000 1.143 507 A HN 0.128 nan 8.150 nan 0.000 0.532 508 L N 2.296 123.515 121.223 -0.006 0.000 2.395 508 L HA 0.487 4.827 4.340 0.000 0.000 0.269 508 L C -0.535 176.396 176.870 0.103 0.000 1.133 508 L CA -0.549 54.301 54.840 0.017 0.000 0.812 508 L CB 1.324 43.397 42.059 0.024 0.000 1.125 508 L HN 0.364 nan 8.230 nan 0.000 0.452 509 V N 2.885 122.853 119.914 0.091 0.000 2.462 509 V HA 0.263 4.383 4.120 0.000 0.000 0.288 509 V C -2.433 173.774 176.094 0.188 0.000 1.020 509 V CA -1.522 60.916 62.300 0.230 0.000 0.857 509 V CB 1.734 33.592 31.823 0.059 0.000 1.013 509 V HN 0.602 nan 8.190 nan 0.000 0.431 510 P HA 0.486 nan 4.420 nan 0.000 0.276 510 P C -0.532 176.936 177.300 0.281 0.000 1.253 510 P CA -0.133 63.049 63.100 0.137 0.000 0.766 510 P CB 0.827 32.615 31.700 0.148 0.000 0.845 511 M N 3.291 123.049 119.600 0.262 0.000 3.695 511 M HA 0.850 5.330 4.480 0.000 0.000 0.327 511 M C -1.478 175.086 176.300 0.439 0.000 1.551 511 M CA -0.923 54.526 55.300 0.248 0.000 0.814 511 M CB 1.106 33.755 32.600 0.081 0.000 2.062 511 M HN 0.204 nan 8.290 nan 0.000 0.452 512 F N -3.078 116.956 119.950 0.141 0.000 2.822 512 F HA 0.658 5.185 4.527 -0.000 0.000 0.323 512 F C -2.024 173.854 175.800 0.131 0.000 1.133 512 F CA -1.537 56.550 58.000 0.145 0.000 0.941 512 F CB -0.048 39.069 39.000 0.196 0.000 1.263 512 F HN 0.550 nan 8.300 nan 0.000 0.451 513 V N 2.119 122.215 119.914 0.303 0.000 2.904 513 V HA 0.591 4.711 4.120 0.000 0.000 0.305 513 V C -0.098 176.204 176.094 0.346 0.000 1.067 513 V CA -0.670 61.760 62.300 0.217 0.000 1.044 513 V CB 1.716 33.653 31.823 0.190 0.000 1.050 513 V HN 0.826 nan 8.190 nan 0.000 0.475 514 R N 2.456 123.123 120.500 0.278 0.000 2.607 514 R HA 0.229 4.569 4.340 0.000 0.000 0.278 514 R C -0.474 175.965 176.300 0.232 0.000 1.637 514 R CA -0.686 55.596 56.100 0.303 0.000 1.325 514 R CB 0.530 31.032 30.300 0.336 0.000 1.211 514 R HN 0.600 nan 8.270 nan 0.000 0.565 515 K N 1.515 122.030 120.400 0.192 0.000 2.604 515 K HA -0.085 4.235 4.320 0.000 0.000 0.278 515 K C -0.033 176.669 176.600 0.170 0.000 0.975 515 K CA 1.056 57.437 56.287 0.157 0.000 1.066 515 K CB 0.469 33.045 32.500 0.127 0.000 0.840 515 K HN 0.759 nan 8.250 nan 0.000 0.491 516 S N 1.225 117.028 115.700 0.171 0.000 2.607 516 S HA 0.261 4.731 4.470 0.000 0.000 0.273 516 S C -0.626 174.101 174.600 0.211 0.000 1.148 516 S CA -0.994 57.329 58.200 0.205 0.000 0.833 516 S CB 1.785 65.147 63.200 0.270 0.000 1.130 516 S HN 0.360 nan 8.310 nan 0.000 0.470 517 Q N 1.123 121.060 119.800 0.229 0.000 3.150 517 Q HA 0.428 4.768 4.340 0.000 0.000 0.297 517 Q C -1.670 174.529 176.000 0.331 0.000 1.382 517 Q CA 0.135 56.071 55.803 0.220 0.000 1.059 517 Q CB -0.694 28.141 28.738 0.162 0.000 1.559 517 Q HN 0.591 nan 8.270 nan 0.000 0.548 518 F N 1.379 121.439 119.950 0.183 0.000 3.164 518 F HA 0.368 4.895 4.527 0.000 0.000 0.375 518 F C -0.740 175.214 175.800 0.257 0.000 1.257 518 F CA -0.470 57.688 58.000 0.263 0.000 1.171 518 F CB 0.652 39.772 39.000 0.200 0.000 1.588 518 F HN 0.001 nan 8.300 nan 0.000 0.604 519 R N 3.139 123.822 120.500 0.304 0.000 3.003 519 R HA 0.602 4.942 4.340 0.000 0.000 0.251 519 R C -1.570 174.593 176.300 -0.228 0.000 1.265 519 R CA -1.071 55.086 56.100 0.094 0.000 1.026 519 R CB 1.492 31.839 30.300 0.079 0.000 1.307 519 R HN 0.525 nan 8.270 nan 0.000 0.475 520 L N 3.487 124.485 121.223 -0.374 0.000 2.309 520 L HA 0.402 4.742 4.340 0.000 0.000 0.282 520 L C -1.769 174.999 176.870 -0.170 0.000 1.036 520 L CA -1.874 52.694 54.840 -0.453 0.000 0.806 520 L CB 1.671 43.390 42.059 -0.567 0.000 1.220 520 L HN 0.335 nan 8.230 nan 0.000 0.429 521 P HA -0.163 nan 4.420 nan 0.000 0.266 521 P C 0.463 177.714 177.300 -0.081 0.000 1.186 521 P CA 0.081 63.003 63.100 -0.297 0.000 0.767 521 P CB 0.618 31.864 31.700 -0.757 0.000 0.820 522 F N 2.775 122.651 119.950 -0.122 0.000 2.134 522 F HA -0.087 4.439 4.527 -0.000 0.000 0.299 522 F C 1.137 176.887 175.800 -0.084 0.000 1.097 522 F CA 1.287 59.241 58.000 -0.077 0.000 1.264 522 F CB -0.177 38.800 39.000 -0.039 0.000 1.001 522 F HN 0.105 nan 8.300 nan 0.000 0.479 523 K N 1.684 121.996 120.400 -0.147 0.000 2.336 523 K HA 0.056 4.376 4.320 0.000 0.000 0.290 523 K C 1.303 177.772 176.600 -0.218 0.000 1.067 523 K CA 0.345 56.500 56.287 -0.219 0.000 0.962 523 K CB 0.727 33.164 32.500 -0.105 0.000 1.008 523 K HN 0.136 nan 8.250 nan 0.000 0.467 524 S N 1.370 116.923 115.700 -0.245 0.000 2.440 524 S HA -0.147 4.323 4.470 0.000 0.000 0.238 524 S C 1.894 176.411 174.600 -0.138 0.000 1.010 524 S CA 1.883 59.973 58.200 -0.183 0.000 0.972 524 S CB -0.148 62.947 63.200 -0.176 0.000 0.774 524 S HN 0.801 nan 8.310 nan 0.000 0.501 525 T N -0.450 114.026 114.554 -0.129 0.000 3.014 525 T HA 0.017 4.367 4.350 0.000 0.000 0.263 525 T C 0.855 175.504 174.700 -0.085 0.000 1.078 525 T CA 0.402 62.446 62.100 -0.093 0.000 1.135 525 T CB -0.738 68.082 68.868 -0.080 0.000 0.895 525 T HN 0.188 nan 8.240 nan 0.000 0.480 526 T N 4.747 119.238 114.554 -0.105 0.000 2.866 526 T HA 0.215 4.565 4.350 0.000 0.000 0.293 526 T C -2.474 172.176 174.700 -0.082 0.000 1.005 526 T CA -0.619 61.422 62.100 -0.100 0.000 1.162 526 T CB 0.545 69.309 68.868 -0.172 0.000 0.968 526 T HN 0.277 nan 8.240 nan 0.000 0.530 527 P HA 0.269 nan 4.420 nan 0.000 0.271 527 P C -0.911 176.402 177.300 0.022 0.000 1.216 527 P CA -0.344 62.744 63.100 -0.020 0.000 0.776 527 P CB 0.568 32.251 31.700 -0.029 0.000 0.881 528 V N 4.934 124.875 119.914 0.045 0.000 2.540 528 V HA 0.427 4.547 4.120 0.000 0.000 0.302 528 V C 0.073 176.248 176.094 0.135 0.000 1.035 528 V CA -0.438 61.945 62.300 0.138 0.000 0.873 528 V CB 1.665 33.552 31.823 0.105 0.000 0.992 528 V HN 0.390 nan 8.190 nan 0.000 0.428 529 I N 5.629 126.320 120.570 0.202 0.000 2.436 529 I HA 0.540 4.710 4.170 0.000 0.000 0.289 529 I C -0.554 175.652 176.117 0.148 0.000 1.010 529 I CA -0.358 61.048 61.300 0.176 0.000 1.098 529 I CB 1.771 39.883 38.000 0.186 0.000 1.266 529 I HN 0.439 nan 8.210 nan 0.000 0.434 530 M N 6.805 126.385 119.600 -0.034 0.000 2.197 530 M HA 0.517 4.997 4.480 0.000 0.000 0.301 530 M C -1.165 174.901 176.300 -0.390 0.000 0.987 530 M CA -0.793 54.192 55.300 -0.526 0.000 0.921 530 M CB 2.503 34.461 32.600 -1.071 0.000 1.569 530 M HN 0.150 nan 8.290 nan 0.000 0.431 531 V N 2.007 121.739 119.914 -0.303 0.000 2.409 531 V HA 0.849 4.969 4.120 0.000 0.000 0.291 531 V C 0.283 176.480 176.094 0.172 0.000 1.020 531 V CA -0.425 61.869 62.300 -0.010 0.000 0.848 531 V CB 1.778 33.590 31.823 -0.020 0.000 0.990 531 V HN 1.059 nan 8.190 nan 0.000 0.430 532 G N 6.016 114.978 108.800 0.270 0.000 3.982 532 G HA2 0.365 4.325 3.960 0.000 0.000 0.274 532 G HA3 0.365 4.325 3.960 0.000 0.000 0.274 532 G C -2.995 172.146 174.900 0.402 0.000 1.847 532 G CA -0.658 44.690 45.100 0.414 0.000 0.608 532 G HN 0.500 nan 8.290 nan 0.000 0.407 533 P HA 0.421 nan 4.420 nan 0.000 0.271 533 P C 1.105 178.540 177.300 0.225 0.000 1.216 533 P CA 1.419 64.630 63.100 0.185 0.000 0.776 533 P CB 1.838 33.542 31.700 0.007 0.000 0.881 534 G N 3.151 112.122 108.800 0.284 0.000 2.527 534 G HA2 -0.309 3.651 3.960 0.000 0.000 0.268 534 G HA3 -0.309 3.651 3.960 0.000 0.000 0.268 534 G C 1.012 176.113 174.900 0.334 0.000 1.175 534 G CA 0.590 45.850 45.100 0.267 0.000 0.962 534 G HN 0.469 nan 8.290 nan 0.000 0.560 535 T N 1.287 115.998 114.554 0.262 0.000 2.897 535 T HA 0.108 4.458 4.350 0.000 0.000 0.271 535 T C 2.365 177.253 174.700 0.313 0.000 1.084 535 T CA 1.996 64.267 62.100 0.286 0.000 1.123 535 T CB -0.558 68.513 68.868 0.338 0.000 0.865 535 T HN 1.677 nan 8.240 nan 0.000 0.496 536 G N 0.958 109.909 108.800 0.252 0.000 2.740 536 G HA2 -0.028 3.932 3.960 0.000 0.000 0.208 536 G HA3 -0.028 3.932 3.960 0.000 0.000 0.208 536 G C 1.239 176.228 174.900 0.149 0.000 1.148 536 G CA 0.034 45.214 45.100 0.133 0.000 0.795 536 G HN 0.519 nan 8.290 nan 0.000 0.526 537 I N 0.281 120.958 120.570 0.178 0.000 3.030 537 I HA 0.333 4.503 4.170 0.000 0.000 0.270 537 I C 2.643 178.778 176.117 0.030 0.000 1.211 537 I CA 0.624 61.990 61.300 0.109 0.000 1.479 537 I CB -0.070 37.819 38.000 -0.185 0.000 1.105 537 I HN 0.112 nan 8.210 nan 0.000 0.447 538 A N 2.814 125.671 122.820 0.061 0.000 1.881 538 A HA -0.212 4.108 4.320 0.000 0.000 0.219 538 A C 0.211 177.697 177.584 -0.164 0.000 1.215 538 A CA 2.650 54.705 52.037 0.030 0.000 0.648 538 A CB -2.555 16.503 19.000 0.096 0.000 0.832 538 A HN 0.454 nan 8.150 nan 0.000 0.455 539 P HA -0.171 nan 4.420 nan 0.000 0.215 539 P C 1.093 177.933 177.300 -0.766 0.000 1.157 539 P CA 1.396 64.087 63.100 -0.682 0.000 0.868 539 P CB -0.405 30.649 31.700 -1.076 0.000 0.788 540 F N -1.481 118.216 119.950 -0.421 0.000 2.494 540 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 540 F C 2.505 178.212 175.800 -0.155 0.000 1.106 540 F CA 0.675 58.462 58.000 -0.355 0.000 1.452 540 F CB -1.414 37.475 39.000 -0.184 0.000 1.085 540 F HN -0.149 nan 8.300 nan 0.000 0.569 541 M N 0.267 119.835 119.600 -0.054 0.000 2.132 541 M HA 0.009 4.489 4.480 0.000 0.000 0.263 541 M C 2.501 178.786 176.300 -0.025 0.000 1.065 541 M CA 1.576 56.827 55.300 -0.081 0.000 1.122 541 M CB -1.380 31.088 32.600 -0.220 0.000 1.365 541 M HN 0.114 nan 8.290 nan 0.000 0.411 542 G N -1.729 107.066 108.800 -0.007 0.000 2.421 542 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 542 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 542 G C 1.586 176.606 174.900 0.199 0.000 1.143 542 G CA 0.284 45.425 45.100 0.069 0.000 0.784 542 G HN 0.454 nan 8.290 nan 0.000 0.541 543 F N 0.538 120.462 119.950 -0.044 0.000 2.075 543 F HA -0.008 4.519 4.527 0.000 0.000 0.297 543 F C 2.614 178.352 175.800 -0.103 0.000 1.113 543 F CA 0.465 58.439 58.000 -0.043 0.000 1.218 543 F CB -0.081 38.958 39.000 0.064 0.000 0.984 543 F HN 0.053 nan 8.300 nan 0.000 0.472 544 I N -0.243 120.366 120.570 0.065 0.000 2.493 544 I HA -0.279 3.891 4.170 0.000 0.000 0.254 544 I C 2.267 178.103 176.117 -0.469 0.000 1.160 544 I CA 1.121 62.285 61.300 -0.227 0.000 1.445 544 I CB -0.480 37.349 38.000 -0.285 0.000 1.086 544 I HN 0.272 nan 8.210 nan 0.000 0.433 545 Q N 0.416 120.059 119.800 -0.262 0.000 2.049 545 Q HA -0.242 4.098 4.340 0.000 0.000 0.198 545 Q C 2.153 178.133 176.000 -0.034 0.000 0.971 545 Q CA 1.523 57.242 55.803 -0.140 0.000 0.833 545 Q CB -0.042 28.731 28.738 0.058 0.000 0.896 545 Q HN 0.453 nan 8.270 nan 0.000 0.434 546 E N 0.199 120.385 120.200 -0.024 0.000 2.110 546 E HA -0.163 4.187 4.350 0.000 0.000 0.193 546 E C 1.972 178.625 176.600 0.087 0.000 0.988 546 E CA 0.706 57.115 56.400 0.015 0.000 0.804 546 E CB 0.269 29.935 29.700 -0.056 0.000 0.745 546 E HN 0.124 nan 8.360 nan 0.000 0.458 547 R N -0.205 120.285 120.500 -0.017 0.000 2.148 547 R HA 0.002 4.342 4.340 0.000 0.000 0.223 547 R C 2.170 178.462 176.300 -0.012 0.000 1.088 547 R CA 0.876 56.959 56.100 -0.029 0.000 0.985 547 R CB -0.304 29.948 30.300 -0.080 0.000 0.880 547 R HN 0.165 nan 8.270 nan 0.000 0.451 548 A N 0.242 123.032 122.820 -0.051 0.000 1.930 548 A HA -0.181 4.139 4.320 0.000 0.000 0.217 548 A C 1.933 179.603 177.584 0.143 0.000 1.175 548 A CA 1.046 53.083 52.037 0.001 0.000 0.627 548 A CB -0.713 18.232 19.000 -0.092 0.000 0.815 548 A HN 0.555 nan 8.150 nan 0.000 0.443 549 W N 0.364 121.649 121.300 -0.024 0.000 2.436 549 W HA 0.008 4.669 4.660 0.000 0.000 0.284 549 W C 1.604 178.105 176.519 -0.030 0.000 1.225 549 W CA 1.190 58.531 57.345 -0.008 0.000 1.271 549 W CB -0.089 29.365 29.460 -0.010 0.000 1.114 549 W HN 0.219 nan 8.180 nan 0.000 0.559 550 L N 0.514 121.782 121.223 0.075 0.000 2.017 550 L HA -0.192 4.148 4.340 0.000 0.000 0.208 550 L C 2.706 179.451 176.870 -0.208 0.000 1.073 550 L CA 1.652 56.406 54.840 -0.145 0.000 0.745 550 L CB -0.789 41.254 42.059 -0.026 0.000 0.894 550 L HN -0.058 nan 8.230 nan 0.000 0.432 551 R N 0.048 120.482 120.500 -0.110 0.000 2.081 551 R HA -0.172 4.168 4.340 0.000 0.000 0.235 551 R C 2.015 178.239 176.300 -0.128 0.000 1.131 551 R CA 1.361 57.402 56.100 -0.098 0.000 0.960 551 R CB -0.310 29.965 30.300 -0.042 0.000 0.856 551 R HN 0.452 nan 8.270 nan 0.000 0.436 552 E N 0.333 120.455 120.200 -0.131 0.000 2.338 552 E HA -0.144 4.206 4.350 0.000 0.000 0.197 552 E C 1.535 177.979 176.600 -0.261 0.000 1.007 552 E CA 0.550 56.866 56.400 -0.141 0.000 0.849 552 E CB 0.161 29.816 29.700 -0.075 0.000 0.774 552 E HN 0.226 nan 8.360 nan 0.000 0.506 553 Q N -0.857 118.695 119.800 -0.413 0.000 2.280 553 Q HA 0.097 4.437 4.340 0.000 0.000 0.201 553 Q C 1.049 176.860 176.000 -0.315 0.000 0.890 553 Q CA 0.574 56.076 55.803 -0.502 0.000 0.947 553 Q CB 1.411 29.586 28.738 -0.939 0.000 1.081 553 Q HN 0.386 nan 8.270 nan 0.000 0.502 554 G N 1.281 109.947 108.800 -0.223 0.000 4.677 554 G HA2 -0.285 3.675 3.960 0.000 0.000 0.215 554 G HA3 -0.285 3.675 3.960 0.000 0.000 0.215 554 G C 0.089 174.903 174.900 -0.143 0.000 1.506 554 G CA -0.132 44.873 45.100 -0.157 0.000 1.016 554 G HN 0.294 nan 8.290 nan 0.000 0.653 555 K N 1.737 122.039 120.400 -0.163 0.000 2.579 555 K HA -0.010 4.310 4.320 0.000 0.000 0.267 555 K C 0.607 177.138 176.600 -0.115 0.000 1.011 555 K CA 1.124 57.326 56.287 -0.141 0.000 1.078 555 K CB 0.249 32.652 32.500 -0.162 0.000 0.782 555 K HN 0.578 nan 8.250 nan 0.000 0.468 556 E N 1.023 121.161 120.200 -0.102 0.000 2.408 556 E HA 0.113 4.463 4.350 0.000 0.000 0.259 556 E C -1.170 175.378 176.600 -0.087 0.000 1.110 556 E CA -0.061 56.288 56.400 -0.084 0.000 0.929 556 E CB 0.798 30.451 29.700 -0.079 0.000 0.971 556 E HN 0.224 nan 8.360 nan 0.000 0.438 557 V N 3.609 123.482 119.914 -0.068 0.000 2.610 557 V HA 0.450 4.570 4.120 0.000 0.000 0.298 557 V C 0.582 176.647 176.094 -0.048 0.000 1.067 557 V CA -0.396 61.865 62.300 -0.065 0.000 0.894 557 V CB 1.582 33.371 31.823 -0.056 0.000 1.015 557 V HN 0.836 nan 8.190 nan 0.000 0.432 558 G N 3.126 111.894 108.800 -0.053 0.000 2.590 558 G HA2 0.256 4.216 3.960 0.000 0.000 0.276 558 G HA3 0.256 4.216 3.960 0.000 0.000 0.276 558 G C -0.017 174.873 174.900 -0.017 0.000 1.337 558 G CA -0.332 44.747 45.100 -0.035 0.000 1.030 558 G HN 0.701 nan 8.290 nan 0.000 0.534 559 E N -1.049 119.151 120.200 -0.000 0.000 2.404 559 E HA 0.249 4.599 4.350 0.000 0.000 0.261 559 E C -0.402 176.201 176.600 0.005 0.000 1.074 559 E CA 0.534 56.945 56.400 0.018 0.000 0.917 559 E CB 0.593 30.321 29.700 0.046 0.000 0.965 559 E HN 0.246 nan 8.360 nan 0.000 0.433 560 T N 3.420 117.975 114.554 0.001 0.000 3.317 560 T HA 0.234 4.584 4.350 0.000 0.000 0.361 560 T C -0.330 174.349 174.700 -0.034 0.000 1.499 560 T CA -0.597 61.496 62.100 -0.012 0.000 1.529 560 T CB -0.100 68.751 68.868 -0.029 0.000 0.997 560 T HN 0.110 nan 8.240 nan 0.000 0.624 561 L N 1.648 122.856 121.223 -0.025 0.000 2.470 561 L HA 0.681 5.021 4.340 0.000 0.000 0.243 561 L C -0.043 176.743 176.870 -0.140 0.000 1.227 561 L CA -0.658 54.128 54.840 -0.091 0.000 0.824 561 L CB 0.141 42.191 42.059 -0.016 0.000 1.175 561 L HN 0.433 nan 8.230 nan 0.000 0.503 562 L N 0.225 121.271 121.223 -0.295 0.000 2.845 562 L HA 0.307 4.647 4.340 0.000 0.000 0.253 562 L C -1.817 174.859 176.870 -0.323 0.000 0.959 562 L CA -0.041 54.655 54.840 -0.240 0.000 1.001 562 L CB 0.465 42.433 42.059 -0.152 0.000 1.374 562 L HN 0.332 nan 8.230 nan 0.000 0.469 563 Y N 4.939 125.209 120.300 -0.051 0.000 2.595 563 Y HA 0.416 4.966 4.550 -0.000 0.000 0.347 563 Y C -0.473 175.456 175.900 0.049 0.000 1.025 563 Y CA 0.055 58.147 58.100 -0.014 0.000 1.295 563 Y CB 0.416 38.853 38.460 -0.039 0.000 1.147 563 Y HN 0.557 nan 8.280 nan 0.000 0.515 564 Y N 2.320 122.606 120.300 -0.024 0.000 2.387 564 Y HA 0.804 5.354 4.550 0.000 0.000 0.336 564 Y C -0.046 175.805 175.900 -0.082 0.000 1.067 564 Y CA -1.635 56.462 58.100 -0.005 0.000 1.114 564 Y CB 1.637 40.121 38.460 0.040 0.000 1.208 564 Y HN 0.546 nan 8.280 nan 0.000 0.458 565 G N 2.378 110.790 108.800 -0.645 0.000 2.574 565 G HA2 0.683 4.643 3.960 0.000 0.000 0.299 565 G HA3 0.683 4.643 3.960 0.000 0.000 0.299 565 G C -1.358 173.037 174.900 -0.841 0.000 1.298 565 G CA -0.311 44.365 45.100 -0.706 0.000 0.952 565 G HN 1.214 nan 8.290 nan 0.000 0.477 566 C N -0.562 118.380 119.300 -0.597 0.000 3.254 566 C HA 0.674 5.134 4.460 0.000 0.000 0.374 566 C C 1.005 175.886 174.990 -0.182 0.000 1.710 566 C CA -0.829 57.987 59.018 -0.336 0.000 1.149 566 C CB 1.029 28.611 27.740 -0.263 0.000 2.019 566 C HN 0.703 nan 8.230 nan 0.000 0.427 567 R N 1.141 121.602 120.500 -0.065 0.000 2.043 567 R HA 0.317 4.657 4.340 0.000 0.000 0.221 567 R C 0.330 176.645 176.300 0.024 0.000 1.196 567 R CA 0.880 56.956 56.100 -0.040 0.000 0.949 567 R CB -0.580 29.703 30.300 -0.030 0.000 0.838 567 R HN 0.708 nan 8.270 nan 0.000 0.446 568 R N -0.367 120.137 120.500 0.006 0.000 2.744 568 R HA 0.240 4.580 4.340 0.000 0.000 0.279 568 R C 0.580 176.738 176.300 -0.236 0.000 0.977 568 R CA -0.309 55.704 56.100 -0.146 0.000 0.906 568 R CB 1.893 32.108 30.300 -0.141 0.000 1.197 568 R HN 0.077 nan 8.270 nan 0.000 0.463 569 S N 0.848 116.065 115.700 -0.804 0.000 2.537 569 S HA -0.110 4.360 4.470 0.000 0.000 0.240 569 S C 0.485 175.024 174.600 -0.103 0.000 0.981 569 S CA 1.488 59.309 58.200 -0.631 0.000 0.948 569 S CB -0.086 62.523 63.200 -0.984 0.000 0.759 569 S HN 0.685 nan 8.310 nan 0.000 0.531 570 D N -0.768 119.562 120.400 -0.116 0.000 2.804 570 D HA 0.268 4.908 4.640 0.000 0.000 0.308 570 D C 0.580 176.873 176.300 -0.011 0.000 1.371 570 D CA -0.164 53.818 54.000 -0.029 0.000 0.823 570 D CB 0.483 41.248 40.800 -0.058 0.000 1.126 570 D HN 0.294 nan 8.370 nan 0.000 0.467 571 E N 1.386 121.597 120.200 0.018 0.000 3.844 571 E HA 0.024 4.374 4.350 0.000 0.000 0.201 571 E C -0.839 175.795 176.600 0.057 0.000 1.278 571 E CA 0.709 57.122 56.400 0.022 0.000 1.565 571 E CB 0.019 29.719 29.700 0.000 0.000 1.543 571 E HN 0.095 nan 8.360 nan 0.000 0.584 572 D N 0.034 120.491 120.400 0.095 0.000 2.963 572 D HA 0.099 4.739 4.640 0.000 0.000 0.361 572 D C -0.795 175.666 176.300 0.269 0.000 1.317 572 D CA -0.299 53.779 54.000 0.130 0.000 0.832 572 D CB -0.614 40.242 40.800 0.093 0.000 1.135 572 D HN 0.224 nan 8.370 nan 0.000 0.476 573 Y N 1.950 122.332 120.300 0.136 0.000 2.817 573 Y HA 0.255 4.805 4.550 -0.000 0.000 0.339 573 Y C -0.059 175.941 175.900 0.168 0.000 1.281 573 Y CA -1.185 57.058 58.100 0.239 0.000 1.564 573 Y CB 0.225 38.820 38.460 0.225 0.000 1.628 573 Y HN 0.043 nan 8.280 nan 0.000 0.489 574 L N 3.650 125.070 121.223 0.329 0.000 2.516 574 L HA -0.177 4.163 4.340 0.000 0.000 0.288 574 L C 0.086 176.921 176.870 -0.058 0.000 1.246 574 L CA 0.074 54.900 54.840 -0.022 0.000 0.844 574 L CB -0.185 41.841 42.059 -0.056 0.000 1.106 574 L HN 0.553 nan 8.230 nan 0.000 0.509 575 Y N 0.613 120.860 120.300 -0.089 0.000 2.980 575 Y HA -0.280 4.271 4.550 0.000 0.000 0.214 575 Y C 1.562 177.338 175.900 -0.206 0.000 1.147 575 Y CA 0.989 59.005 58.100 -0.142 0.000 0.827 575 Y CB -1.369 37.026 38.460 -0.108 0.000 1.149 575 Y HN 0.512 nan 8.280 nan 0.000 0.449 576 R N 0.520 120.890 120.500 -0.218 0.000 2.066 576 R HA -0.165 4.175 4.340 0.000 0.000 0.232 576 R C 1.568 177.715 176.300 -0.255 0.000 1.131 576 R CA 1.984 57.779 56.100 -0.508 0.000 0.955 576 R CB 0.188 30.131 30.300 -0.595 0.000 0.851 576 R HN 0.541 nan 8.270 nan 0.000 0.432 577 E N 0.559 120.670 120.200 -0.148 0.000 2.016 577 E HA -0.155 4.195 4.350 0.000 0.000 0.190 577 E C 1.837 178.379 176.600 -0.097 0.000 0.985 577 E CA 1.562 57.900 56.400 -0.102 0.000 0.802 577 E CB -0.219 29.423 29.700 -0.096 0.000 0.762 577 E HN 0.321 nan 8.360 nan 0.000 0.448 578 E N 0.833 120.976 120.200 -0.095 0.000 2.113 578 E HA -0.242 4.108 4.350 0.000 0.000 0.210 578 E C 2.034 178.622 176.600 -0.020 0.000 1.040 578 E CA 1.367 57.679 56.400 -0.146 0.000 0.847 578 E CB -0.385 29.283 29.700 -0.054 0.000 0.755 578 E HN 0.172 nan 8.360 nan 0.000 0.459 579 L N -0.256 121.014 121.223 0.079 0.000 2.005 579 L HA -0.178 4.162 4.340 0.000 0.000 0.207 579 L C 2.436 179.411 176.870 0.176 0.000 1.072 579 L CA 1.160 56.100 54.840 0.167 0.000 0.744 579 L CB -0.537 41.589 42.059 0.111 0.000 0.895 579 L HN 0.216 nan 8.230 nan 0.000 0.433 580 A N 0.277 123.153 122.820 0.092 0.000 1.851 580 A HA -0.300 4.020 4.320 0.000 0.000 0.216 580 A C 2.303 179.956 177.584 0.116 0.000 1.195 580 A CA 2.151 54.266 52.037 0.129 0.000 0.622 580 A CB -0.676 18.360 19.000 0.060 0.000 0.831 580 A HN 0.357 nan 8.150 nan 0.000 0.444 581 R N -1.463 119.046 120.500 0.015 0.000 2.103 581 R HA -0.168 4.172 4.340 0.000 0.000 0.242 581 R C 1.605 177.939 176.300 0.057 0.000 1.142 581 R CA 1.946 58.027 56.100 -0.031 0.000 0.960 581 R CB -0.692 29.514 30.300 -0.157 0.000 0.858 581 R HN 0.399 nan 8.270 nan 0.000 0.439 582 F N 0.017 120.005 119.950 0.063 0.000 2.451 582 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 582 F C 2.148 178.024 175.800 0.127 0.000 1.101 582 F CA 1.368 59.413 58.000 0.074 0.000 1.436 582 F CB -0.594 38.437 39.000 0.052 0.000 1.074 582 F HN 0.307 nan 8.300 nan 0.000 0.553 583 H N -0.135 119.056 119.070 0.201 0.000 2.306 583 H HA -0.105 4.451 4.556 -0.000 0.000 0.307 583 H C 2.557 177.941 175.328 0.094 0.000 1.061 583 H CA 1.297 57.420 56.048 0.124 0.000 1.359 583 H CB 0.033 29.854 29.762 0.099 0.000 1.407 583 H HN 0.130 nan 8.280 nan 0.000 0.517 584 K N 0.541 120.970 120.400 0.049 0.000 2.074 584 K HA -0.225 4.095 4.320 0.000 0.000 0.209 584 K C 1.749 178.376 176.600 0.044 0.000 1.048 584 K CA 2.236 58.491 56.287 -0.054 0.000 0.926 584 K CB -0.248 32.216 32.500 -0.060 0.000 0.713 584 K HN 0.263 nan 8.250 nan 0.000 0.444 585 D N -1.462 118.999 120.400 0.101 0.000 2.133 585 D HA -0.151 4.489 4.640 0.000 0.000 0.192 585 D C 1.299 177.667 176.300 0.114 0.000 1.001 585 D CA 2.757 56.828 54.000 0.118 0.000 0.844 585 D CB 0.001 40.920 40.800 0.199 0.000 0.944 585 D HN 0.602 nan 8.370 nan 0.000 0.447 586 G N -1.981 106.905 108.800 0.144 0.000 2.813 586 G HA2 -0.094 3.866 3.960 0.000 0.000 0.194 586 G HA3 -0.094 3.866 3.960 0.000 0.000 0.194 586 G C 1.134 176.088 174.900 0.089 0.000 1.010 586 G CA 0.471 45.634 45.100 0.105 0.000 0.771 586 G HN 0.492 nan 8.290 nan 0.000 0.485 587 A N 0.956 123.834 122.820 0.097 0.000 1.836 587 A HA 0.337 4.657 4.320 0.000 0.000 0.215 587 A C 1.363 178.945 177.584 -0.003 0.000 1.214 587 A CA 1.244 53.277 52.037 -0.006 0.000 0.636 587 A CB -0.753 18.151 19.000 -0.161 0.000 0.847 587 A HN 0.765 nan 8.150 nan 0.000 0.451 588 L N 0.155 121.391 121.223 0.022 0.000 2.485 588 L HA 0.050 4.390 4.340 0.000 0.000 0.275 588 L C 1.348 178.216 176.870 -0.004 0.000 1.207 588 L CA 0.003 54.828 54.840 -0.024 0.000 0.855 588 L CB 0.779 42.800 42.059 -0.062 0.000 1.114 588 L HN 0.418 nan 8.230 nan 0.000 0.485 589 T N 1.082 115.607 114.554 -0.049 0.000 3.051 589 T HA 0.004 4.354 4.350 0.000 0.000 0.255 589 T C 0.038 174.698 174.700 -0.067 0.000 1.085 589 T CA 0.469 62.569 62.100 0.001 0.000 1.109 589 T CB 0.018 68.906 68.868 0.034 0.000 0.921 589 T HN 0.712 nan 8.240 nan 0.000 0.488 590 Q N 0.515 120.162 119.800 -0.257 0.000 2.520 590 Q HA 0.296 4.636 4.340 0.000 0.000 0.237 590 Q C -1.736 174.008 176.000 -0.425 0.000 0.875 590 Q CA -0.729 54.862 55.803 -0.353 0.000 1.028 590 Q CB 0.295 28.966 28.738 -0.111 0.000 1.534 590 Q HN 0.074 nan 8.270 nan 0.000 0.471 591 L N 3.481 124.377 121.223 -0.544 0.000 2.387 591 L HA 0.346 4.686 4.340 0.000 0.000 0.267 591 L C -1.057 175.738 176.870 -0.125 0.000 1.197 591 L CA 0.109 54.804 54.840 -0.243 0.000 1.070 591 L CB -0.049 41.968 42.059 -0.071 0.000 1.349 591 L HN 0.545 nan 8.230 nan 0.000 0.422 592 N N 3.735 122.297 118.700 -0.230 0.000 2.408 592 N HA 0.254 4.994 4.740 0.000 0.000 0.257 592 N C 0.030 175.447 175.510 -0.155 0.000 1.064 592 N CA -0.161 52.764 53.050 -0.208 0.000 0.952 592 N CB 1.770 40.017 38.487 -0.399 0.000 1.093 592 N HN 0.313 nan 8.380 nan 0.000 0.490 593 V N 0.805 120.605 119.914 -0.189 0.000 4.251 593 V HA 0.841 4.961 4.120 0.000 0.000 0.277 593 V C 0.424 176.233 176.094 -0.475 0.000 1.292 593 V CA -0.746 61.322 62.300 -0.385 0.000 0.841 593 V CB 0.869 32.270 31.823 -0.703 0.000 1.273 593 V HN 0.742 nan 8.190 nan 0.000 0.441 594 A N 0.039 122.359 122.820 -0.834 0.000 1.662 594 A HA 0.430 4.750 4.320 0.000 0.000 0.241 594 A C -0.992 176.218 177.584 -0.624 0.000 1.562 594 A CA -0.674 51.021 52.037 -0.570 0.000 1.589 594 A CB -0.892 17.933 19.000 -0.293 0.000 0.821 594 A HN 0.400 nan 8.150 nan 0.000 0.767 595 F N 1.207 121.009 119.950 -0.246 0.000 2.429 595 F HA 0.469 4.996 4.527 0.000 0.000 0.348 595 F C 1.511 177.158 175.800 -0.255 0.000 1.109 595 F CA 0.510 58.350 58.000 -0.266 0.000 1.232 595 F CB 1.371 40.234 39.000 -0.227 0.000 1.157 595 F HN 0.557 nan 8.300 nan 0.000 0.564 596 S N 1.742 117.371 115.700 -0.118 0.000 2.592 596 S HA 0.504 4.974 4.470 0.000 0.000 0.243 596 S C 0.276 174.807 174.600 -0.115 0.000 1.160 596 S CA -0.626 57.458 58.200 -0.192 0.000 1.145 596 S CB -0.163 62.763 63.200 -0.455 0.000 0.909 596 S HN 0.835 nan 8.310 nan 0.000 0.487 597 R N -0.323 120.129 120.500 -0.080 0.000 2.402 597 R HA 0.163 4.503 4.340 0.000 0.000 0.248 597 R C 0.500 176.750 176.300 -0.084 0.000 0.657 597 R CA 0.044 56.101 56.100 -0.072 0.000 0.883 597 R CB 0.090 30.356 30.300 -0.056 0.000 1.556 597 R HN 0.352 nan 8.270 nan 0.000 0.499 598 E N 1.130 121.271 120.200 -0.099 0.000 2.216 598 E HA -0.023 4.327 4.350 0.000 0.000 0.192 598 E C 0.253 176.787 176.600 -0.111 0.000 0.973 598 E CA 0.641 56.971 56.400 -0.117 0.000 0.851 598 E CB 0.443 30.059 29.700 -0.139 0.000 0.804 598 E HN 0.109 nan 8.360 nan 0.000 0.477 599 Q N -0.338 119.359 119.800 -0.172 0.000 2.310 599 Q HA 0.469 4.809 4.340 0.000 0.000 0.270 599 Q C 0.445 176.299 176.000 -0.244 0.000 1.025 599 Q CA -0.054 55.629 55.803 -0.200 0.000 0.772 599 Q CB 1.687 30.264 28.738 -0.269 0.000 1.253 599 Q HN 0.018 nan 8.270 nan 0.000 0.450 600 A N 2.913 125.703 122.820 -0.050 0.000 1.980 600 A HA -0.300 4.020 4.320 0.000 0.000 0.244 600 A C 1.020 178.640 177.584 0.060 0.000 1.993 600 A CA 2.501 54.557 52.037 0.031 0.000 0.750 600 A CB -1.564 17.497 19.000 0.101 0.000 0.833 600 A HN 0.985 nan 8.150 nan 0.000 0.555 601 H N -1.451 117.648 119.070 0.049 0.000 2.509 601 H HA 0.607 5.163 4.556 -0.000 0.000 0.360 601 H C -0.480 174.907 175.328 0.097 0.000 1.398 601 H CA -0.490 55.600 56.048 0.071 0.000 1.429 601 H CB 0.275 30.079 29.762 0.069 0.000 1.611 601 H HN 0.100 nan 8.280 nan 0.000 0.606 602 K N 1.322 121.884 120.400 0.270 0.000 2.240 602 K HA 0.371 4.691 4.320 0.000 0.000 0.271 602 K C -0.936 175.910 176.600 0.411 0.000 1.018 602 K CA -0.848 55.604 56.287 0.275 0.000 0.874 602 K CB 1.991 34.739 32.500 0.414 0.000 1.098 602 K HN 0.365 nan 8.250 nan 0.000 0.458 603 V N 5.035 125.076 119.914 0.211 0.000 2.407 603 V HA 0.335 4.455 4.120 0.000 0.000 0.291 603 V C -0.768 175.313 176.094 -0.022 0.000 1.018 603 V CA -0.904 61.565 62.300 0.282 0.000 0.842 603 V CB 0.438 32.356 31.823 0.159 0.000 0.996 603 V HN 0.552 nan 8.190 nan 0.000 0.426 604 Y N 2.645 122.800 120.300 -0.240 0.000 2.654 604 Y HA 0.456 5.006 4.550 -0.000 0.000 0.328 604 Y C 1.423 177.183 175.900 -0.234 0.000 1.174 604 Y CA -0.444 57.460 58.100 -0.327 0.000 1.293 604 Y CB 1.152 39.322 38.460 -0.485 0.000 1.464 604 Y HN 0.370 nan 8.280 nan 0.000 0.559 605 V N -1.221 118.675 119.914 -0.030 0.000 2.548 605 V HA -0.162 3.958 4.120 0.000 0.000 0.249 605 V C 1.673 177.752 176.094 -0.024 0.000 1.055 605 V CA 1.644 63.938 62.300 -0.009 0.000 1.065 605 V CB -0.727 31.098 31.823 0.004 0.000 0.681 605 V HN 0.882 nan 8.190 nan 0.000 0.462 606 Q N 0.617 120.368 119.800 -0.082 0.000 2.369 606 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 606 Q C 1.851 177.877 176.000 0.044 0.000 0.963 606 Q CA 2.040 57.779 55.803 -0.105 0.000 0.894 606 Q CB -1.089 27.569 28.738 -0.134 0.000 0.965 606 Q HN 0.840 nan 8.270 nan 0.000 0.475 607 H N 0.237 119.319 119.070 0.020 0.000 2.395 607 H HA 0.125 4.681 4.556 -0.000 0.000 0.299 607 H C 2.129 177.482 175.328 0.042 0.000 1.070 607 H CA 0.708 56.781 56.048 0.042 0.000 1.356 607 H CB 0.407 30.224 29.762 0.091 0.000 1.401 607 H HN 0.118 nan 8.280 nan 0.000 0.524 608 L N 0.739 122.067 121.223 0.176 0.000 2.217 608 L HA -0.126 4.214 4.340 0.000 0.000 0.211 608 L C 1.905 178.829 176.870 0.089 0.000 1.107 608 L CA 0.602 55.545 54.840 0.173 0.000 0.783 608 L CB -0.053 42.162 42.059 0.260 0.000 0.919 608 L HN 0.370 nan 8.230 nan 0.000 0.442 609 L N -0.575 120.589 121.223 -0.099 0.000 2.291 609 L HA -0.159 4.181 4.340 0.000 0.000 0.214 609 L C 2.219 179.075 176.870 -0.023 0.000 1.120 609 L CA 0.592 55.278 54.840 -0.257 0.000 0.799 609 L CB -0.270 41.566 42.059 -0.371 0.000 0.925 609 L HN 0.108 nan 8.230 nan 0.000 0.446 610 K N 0.236 120.661 120.400 0.040 0.000 2.459 610 K HA -0.055 4.265 4.320 0.000 0.000 0.193 610 K C 2.002 178.660 176.600 0.096 0.000 1.030 610 K CA 0.609 56.945 56.287 0.082 0.000 1.026 610 K CB -0.003 32.543 32.500 0.078 0.000 0.809 610 K HN 0.066 nan 8.250 nan 0.000 0.504 611 R N 0.071 120.633 120.500 0.103 0.000 2.052 611 R HA -0.014 4.326 4.340 0.000 0.000 0.224 611 R C 0.148 176.530 176.300 0.136 0.000 1.149 611 R CA 1.555 57.728 56.100 0.122 0.000 0.962 611 R CB 0.067 30.453 30.300 0.144 0.000 0.856 611 R HN 0.083 nan 8.270 nan 0.000 0.433 612 D N 1.129 121.626 120.400 0.162 0.000 2.352 612 D HA -0.029 4.611 4.640 0.000 0.000 0.236 612 D C 1.325 177.698 176.300 0.121 0.000 1.148 612 D CA 0.062 54.174 54.000 0.187 0.000 0.844 612 D CB 0.012 40.992 40.800 0.300 0.000 0.933 612 D HN 0.341 nan 8.370 nan 0.000 0.507 613 R N 0.730 121.284 120.500 0.089 0.000 2.153 613 R HA -0.247 4.093 4.340 0.000 0.000 0.252 613 R C 1.566 177.745 176.300 -0.202 0.000 1.158 613 R CA 1.287 57.412 56.100 0.041 0.000 0.975 613 R CB -0.460 29.928 30.300 0.147 0.000 0.871 613 R HN 0.248 nan 8.270 nan 0.000 0.450 614 E N -0.050 120.020 120.200 -0.216 0.000 2.076 614 E HA -0.203 4.147 4.350 0.000 0.000 0.190 614 E C 1.908 178.436 176.600 -0.121 0.000 0.979 614 E CA 0.872 56.998 56.400 -0.456 0.000 0.807 614 E CB -0.096 29.553 29.700 -0.086 0.000 0.761 614 E HN 0.487 nan 8.360 nan 0.000 0.454 615 H N 0.650 119.682 119.070 -0.063 0.000 2.428 615 H HA 0.004 4.560 4.556 -0.000 0.000 0.296 615 H C 1.983 177.318 175.328 0.011 0.000 1.062 615 H CA 1.183 57.232 56.048 0.001 0.000 1.350 615 H CB -0.180 29.612 29.762 0.050 0.000 1.403 615 H HN 0.116 nan 8.280 nan 0.000 0.533 616 L N -0.831 120.353 121.223 -0.065 0.000 1.961 616 L HA -0.197 4.143 4.340 0.000 0.000 0.210 616 L C 2.604 179.420 176.870 -0.090 0.000 1.072 616 L CA 1.498 56.271 54.840 -0.112 0.000 0.749 616 L CB -0.938 41.122 42.059 0.002 0.000 0.889 616 L HN 0.437 nan 8.230 nan 0.000 0.432 617 W N 2.224 123.405 121.300 -0.198 0.000 2.296 617 W HA -0.314 4.346 4.660 0.000 0.000 0.296 617 W C 2.330 178.815 176.519 -0.057 0.000 1.220 617 W CA 2.172 59.428 57.345 -0.149 0.000 1.223 617 W CB -0.115 29.187 29.460 -0.263 0.000 1.139 617 W HN 0.259 nan 8.180 nan 0.000 0.534 618 K N 0.444 120.731 120.400 -0.189 0.000 2.062 618 K HA -0.178 4.142 4.320 0.000 0.000 0.205 618 K C 2.274 178.746 176.600 -0.215 0.000 1.051 618 K CA 1.603 57.781 56.287 -0.183 0.000 0.941 618 K CB -0.493 32.029 32.500 0.038 0.000 0.719 618 K HN 0.235 nan 8.250 nan 0.000 0.440 619 L N 0.790 121.899 121.223 -0.190 0.000 2.109 619 L HA -0.122 4.218 4.340 0.000 0.000 0.207 619 L C 2.387 179.136 176.870 -0.203 0.000 1.086 619 L CA 0.748 55.487 54.840 -0.168 0.000 0.760 619 L CB -0.371 41.581 42.059 -0.179 0.000 0.910 619 L HN 0.177 nan 8.230 nan 0.000 0.437 620 I N -0.656 119.754 120.570 -0.266 0.000 2.072 620 I HA -0.339 3.831 4.170 0.000 0.000 0.235 620 I C 2.668 178.594 176.117 -0.319 0.000 1.058 620 I CA 1.611 62.742 61.300 -0.281 0.000 1.320 620 I CB -0.391 37.449 38.000 -0.267 0.000 1.047 620 I HN 0.252 nan 8.210 nan 0.000 0.397 621 H N 1.146 119.772 119.070 -0.739 0.000 2.267 621 H HA -0.036 4.520 4.556 0.000 0.000 0.302 621 H C 0.861 175.973 175.328 -0.360 0.000 1.056 621 H CA 1.335 56.981 56.048 -0.669 0.000 1.269 621 H CB -0.024 28.958 29.762 -1.300 0.000 1.385 621 H HN 0.191 nan 8.280 nan 0.000 0.501 622 E N -0.212 119.815 120.200 -0.288 0.000 2.467 622 E HA 0.175 4.525 4.350 0.000 0.000 0.321 622 E C 0.016 176.527 176.600 -0.148 0.000 1.388 622 E CA 0.376 56.665 56.400 -0.185 0.000 1.508 622 E CB -0.088 29.564 29.700 -0.080 0.000 1.250 622 E HN 0.738 nan 8.360 nan 0.000 0.500 623 G N -0.308 108.397 108.800 -0.159 0.000 4.276 623 G HA2 0.010 3.970 3.960 0.000 0.000 0.178 623 G HA3 0.010 3.970 3.960 0.000 0.000 0.178 623 G C 0.820 175.669 174.900 -0.086 0.000 0.785 623 G CA -0.047 44.989 45.100 -0.106 0.000 0.853 623 G HN 0.494 nan 8.290 nan 0.000 0.428 624 G N 0.594 109.331 108.800 -0.106 0.000 2.221 624 G HA2 0.192 4.152 3.960 0.000 0.000 0.265 624 G HA3 0.192 4.152 3.960 0.000 0.000 0.265 624 G C 0.656 175.562 174.900 0.011 0.000 1.041 624 G CA 0.881 45.947 45.100 -0.057 0.000 0.807 624 G HN 1.882 nan 8.290 nan 0.000 0.502 625 A N -0.144 122.655 122.820 -0.035 0.000 2.511 625 A HA 0.523 4.843 4.320 0.000 0.000 0.242 625 A C 0.452 178.074 177.584 0.062 0.000 1.069 625 A CA 0.215 52.258 52.037 0.010 0.000 0.763 625 A CB 0.195 19.162 19.000 -0.055 0.000 1.001 625 A HN 0.610 nan 8.150 nan 0.000 0.498 626 H N 0.494 119.511 119.070 -0.088 0.000 2.502 626 H HA 0.577 5.133 4.556 0.000 0.000 0.327 626 H C -0.158 175.012 175.328 -0.264 0.000 1.099 626 H CA -0.264 55.660 56.048 -0.206 0.000 1.323 626 H CB 0.846 30.533 29.762 -0.124 0.000 1.450 626 H HN 0.510 nan 8.280 nan 0.000 0.502 627 I N 3.902 124.244 120.570 -0.379 0.000 2.433 627 I HA 0.276 4.446 4.170 0.000 0.000 0.292 627 I C -1.011 174.738 176.117 -0.614 0.000 1.001 627 I CA -0.795 60.360 61.300 -0.242 0.000 1.119 627 I CB 1.254 39.294 38.000 0.068 0.000 1.289 627 I HN 0.458 nan 8.210 nan 0.000 0.438 628 Y N 4.387 124.672 120.300 -0.026 0.000 2.442 628 Y HA 0.649 5.199 4.550 -0.000 0.000 0.344 628 Y C -0.272 175.742 175.900 0.191 0.000 0.976 628 Y CA -0.949 57.159 58.100 0.012 0.000 1.040 628 Y CB 2.100 40.739 38.460 0.297 0.000 1.228 628 Y HN 0.154 nan 8.280 nan 0.000 0.451 629 V N 2.355 122.475 119.914 0.344 0.000 2.864 629 V HA 0.722 4.842 4.120 0.000 0.000 0.314 629 V C -0.474 175.839 176.094 0.365 0.000 1.073 629 V CA -0.700 61.779 62.300 0.298 0.000 0.956 629 V CB 2.099 33.917 31.823 -0.008 0.000 1.023 629 V HN 1.033 nan 8.190 nan 0.000 0.435 630 C N 1.619 121.031 119.300 0.187 0.000 3.266 630 C HA 0.934 5.394 4.460 0.000 0.000 0.369 630 C C 0.383 175.210 174.990 -0.271 0.000 1.580 630 C CA 0.617 59.549 59.018 -0.143 0.000 1.165 630 C CB 1.057 28.617 27.740 -0.300 0.000 1.835 630 C HN 2.112 nan 8.230 nan 0.000 0.433 631 G N 2.182 110.599 108.800 -0.638 0.000 2.548 631 G HA2 0.079 4.039 3.960 0.000 0.000 0.208 631 G HA3 0.079 4.039 3.960 0.000 0.000 0.208 631 G C -0.328 174.058 174.900 -0.857 0.000 1.308 631 G CA 0.552 45.326 45.100 -0.542 0.000 0.924 631 G HN 1.482 nan 8.290 nan 0.000 0.540 632 D N 0.515 120.659 120.400 -0.427 0.000 2.002 632 D HA 0.573 5.213 4.640 0.000 0.000 0.260 632 D C 0.952 177.076 176.300 -0.292 0.000 1.159 632 D CA 1.448 55.248 54.000 -0.333 0.000 0.961 632 D CB 0.298 41.050 40.800 -0.079 0.000 1.222 632 D HN 2.000 nan 8.370 nan 0.000 0.500 633 A N -2.161 120.573 122.820 -0.143 0.000 4.978 633 A HA 0.408 4.728 4.320 0.000 0.000 0.137 633 A C 0.790 178.344 177.584 -0.051 0.000 0.956 633 A CA 0.663 52.638 52.037 -0.103 0.000 1.577 633 A CB 0.188 19.131 19.000 -0.096 0.000 2.444 633 A HN 0.593 nan 8.150 nan 0.000 1.089 634 R N -1.223 119.258 120.500 -0.031 0.000 1.256 634 R HA -0.325 4.015 4.340 0.000 0.000 0.029 634 R C 1.197 177.485 176.300 -0.020 0.000 0.960 634 R CA 2.449 58.540 56.100 -0.014 0.000 1.873 634 R CB -1.624 28.673 30.300 -0.005 0.000 0.236 634 R HN 0.729 nan 8.270 nan 0.000 0.696 635 N N -0.818 117.864 118.700 -0.030 0.000 2.510 635 N HA 0.160 4.900 4.740 0.000 0.000 0.186 635 N C 1.513 176.984 175.510 -0.065 0.000 1.051 635 N CA 0.761 53.783 53.050 -0.046 0.000 0.877 635 N CB -0.049 38.406 38.487 -0.054 0.000 1.183 635 N HN 0.152 nan 8.380 nan 0.000 0.443 636 M N 0.981 120.547 119.600 -0.057 0.000 2.132 636 M HA 0.082 4.562 4.480 0.000 0.000 0.263 636 M C 1.653 177.907 176.300 -0.076 0.000 1.065 636 M CA 1.206 56.469 55.300 -0.062 0.000 1.122 636 M CB -0.393 32.182 32.600 -0.042 0.000 1.365 636 M HN 0.206 nan 8.290 nan 0.000 0.411 637 A N 0.596 123.374 122.820 -0.069 0.000 2.019 637 A HA -0.161 4.159 4.320 0.000 0.000 0.219 637 A C 1.995 179.546 177.584 -0.054 0.000 1.164 637 A CA 1.313 53.314 52.037 -0.060 0.000 0.644 637 A CB -0.303 18.670 19.000 -0.046 0.000 0.805 637 A HN 0.408 nan 8.150 nan 0.000 0.449 638 K N 0.328 120.695 120.400 -0.055 0.000 1.992 638 K HA -0.037 4.283 4.320 0.000 0.000 0.210 638 K C 1.466 178.008 176.600 -0.097 0.000 1.036 638 K CA 1.058 57.311 56.287 -0.057 0.000 0.946 638 K CB -1.154 31.329 32.500 -0.028 0.000 0.742 638 K HN 0.406 nan 8.250 nan 0.000 0.442 639 D N 1.177 121.519 120.400 -0.097 0.000 2.248 639 D HA -0.183 4.457 4.640 0.000 0.000 0.191 639 D C 1.942 178.145 176.300 -0.163 0.000 1.013 639 D CA 1.604 55.534 54.000 -0.115 0.000 0.883 639 D CB -0.087 40.629 40.800 -0.141 0.000 0.915 639 D HN -0.073 nan 8.370 nan 0.000 0.448 640 V N 0.673 120.468 119.914 -0.197 0.000 2.358 640 V HA -0.234 3.886 4.120 0.000 0.000 0.246 640 V C 2.592 178.465 176.094 -0.368 0.000 1.047 640 V CA 1.741 63.847 62.300 -0.323 0.000 1.035 640 V CB -0.543 31.113 31.823 -0.279 0.000 0.658 640 V HN 0.209 nan 8.190 nan 0.000 0.452 641 Q N -0.061 119.601 119.800 -0.229 0.000 2.079 641 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 641 Q C 2.221 177.870 176.000 -0.585 0.000 0.974 641 Q CA 1.611 57.236 55.803 -0.298 0.000 0.840 641 Q CB -0.040 28.530 28.738 -0.280 0.000 0.898 641 Q HN 0.626 nan 8.270 nan 0.000 0.430 642 N N 0.061 118.535 118.700 -0.376 0.000 2.013 642 N HA -0.130 4.610 4.740 0.000 0.000 0.195 642 N C 1.746 177.258 175.510 0.004 0.000 1.051 642 N CA 2.168 55.126 53.050 -0.154 0.000 0.851 642 N CB -0.890 37.605 38.487 0.013 0.000 1.044 642 N HN 0.218 nan 8.380 nan 0.000 0.422 643 T N 0.839 115.381 114.554 -0.020 0.000 2.802 643 T HA -0.124 4.226 4.350 0.000 0.000 0.269 643 T C 1.753 176.572 174.700 0.198 0.000 1.062 643 T CA 0.850 62.980 62.100 0.049 0.000 1.133 643 T CB -0.360 68.486 68.868 -0.037 0.000 0.852 643 T HN 0.271 nan 8.240 nan 0.000 0.485 644 F N -0.602 119.336 119.950 -0.020 0.000 2.270 644 F HA 0.028 4.555 4.527 0.000 0.000 0.295 644 F C 2.171 178.055 175.800 0.141 0.000 1.087 644 F CA 0.281 58.296 58.000 0.026 0.000 1.365 644 F CB -0.162 38.818 39.000 -0.034 0.000 1.056 644 F HN 0.212 nan 8.300 nan 0.000 0.506 645 Y N 0.889 121.345 120.300 0.261 0.000 2.151 645 Y HA -0.355 4.195 4.550 -0.000 0.000 0.284 645 Y C 2.009 178.031 175.900 0.204 0.000 1.166 645 Y CA 1.009 59.218 58.100 0.182 0.000 1.163 645 Y CB -0.354 38.215 38.460 0.183 0.000 0.974 645 Y HN 0.099 nan 8.280 nan 0.000 0.511 646 D N 0.328 120.956 120.400 0.379 0.000 2.077 646 D HA -0.182 4.458 4.640 0.000 0.000 0.193 646 D C 2.040 178.454 176.300 0.190 0.000 0.989 646 D CA 1.558 55.703 54.000 0.243 0.000 0.831 646 D CB -0.574 40.331 40.800 0.175 0.000 0.979 646 D HN 0.245 nan 8.370 nan 0.000 0.449 647 I N 0.527 121.232 120.570 0.225 0.000 2.300 647 I HA -0.262 3.908 4.170 0.000 0.000 0.252 647 I C 2.247 178.455 176.117 0.151 0.000 1.119 647 I CA 0.629 62.062 61.300 0.222 0.000 1.384 647 I CB -0.336 37.818 38.000 0.257 0.000 1.062 647 I HN -0.064 nan 8.210 nan 0.000 0.426 648 V N 0.884 120.921 119.914 0.204 0.000 2.427 648 V HA -0.255 3.865 4.120 0.000 0.000 0.248 648 V C 2.564 178.628 176.094 -0.050 0.000 1.051 648 V CA 2.081 64.503 62.300 0.204 0.000 1.048 648 V CB -0.684 31.373 31.823 0.390 0.000 0.666 648 V HN 0.541 nan 8.190 nan 0.000 0.456 649 A N -1.023 121.799 122.820 0.003 0.000 2.081 649 A HA -0.068 4.252 4.320 0.000 0.000 0.214 649 A C 2.167 179.665 177.584 -0.145 0.000 1.158 649 A CA 1.122 53.121 52.037 -0.062 0.000 0.724 649 A CB -0.179 18.843 19.000 0.036 0.000 0.826 649 A HN 0.605 nan 8.150 nan 0.000 0.463 650 E N -0.525 119.601 120.200 -0.123 0.000 2.004 650 E HA -0.108 4.242 4.350 0.000 0.000 0.192 650 E C 0.501 176.842 176.600 -0.432 0.000 0.987 650 E CA 0.959 57.237 56.400 -0.202 0.000 0.822 650 E CB -0.228 29.449 29.700 -0.038 0.000 0.779 650 E HN 0.481 nan 8.360 nan 0.000 0.458 651 F N 0.818 120.418 119.950 -0.583 0.000 2.716 651 F HA 0.190 4.717 4.527 -0.000 0.000 0.301 651 F C 1.447 176.449 175.800 -1.329 0.000 1.210 651 F CA 0.415 57.842 58.000 -0.955 0.000 1.422 651 F CB 0.084 38.299 39.000 -1.308 0.000 1.073 651 F HN 0.169 nan 8.300 nan 0.000 0.525 652 G N 0.322 108.655 108.800 -0.778 0.000 2.572 652 G HA2 0.054 4.014 3.960 0.000 0.000 0.214 652 G HA3 0.054 4.014 3.960 0.000 0.000 0.214 652 G C -1.462 173.222 174.900 -0.360 0.000 1.246 652 G CA 0.248 44.978 45.100 -0.618 0.000 0.835 652 G HN 0.176 nan 8.290 nan 0.000 0.551 653 P HA 0.602 nan 4.420 nan 0.000 0.283 653 P C -0.361 176.826 177.300 -0.188 0.000 1.278 653 P CA -0.552 62.390 63.100 -0.263 0.000 0.834 653 P CB 1.609 33.173 31.700 -0.227 0.000 1.150 654 M N -2.626 116.883 119.600 -0.152 0.000 2.790 654 M HA 0.447 4.927 4.480 0.000 0.000 0.272 654 M C -1.351 174.912 176.300 -0.062 0.000 1.168 654 M CA -0.978 54.260 55.300 -0.103 0.000 0.829 654 M CB 1.649 34.182 32.600 -0.111 0.000 1.675 654 M HN -0.047 nan 8.290 nan 0.000 0.505 655 E N 1.270 121.445 120.200 -0.042 0.000 2.398 655 E HA 0.000 4.350 4.350 0.000 0.000 0.263 655 E C 0.335 176.949 176.600 0.023 0.000 1.046 655 E CA 0.405 56.800 56.400 -0.008 0.000 0.908 655 E CB 0.576 30.267 29.700 -0.015 0.000 0.963 655 E HN 0.854 nan 8.360 nan 0.000 0.431 656 H N 2.212 121.249 119.070 -0.055 0.000 2.492 656 H HA -0.115 4.441 4.556 0.000 0.000 0.296 656 H C 1.306 176.578 175.328 -0.092 0.000 1.095 656 H CA 2.356 58.369 56.048 -0.059 0.000 1.281 656 H CB 0.288 30.023 29.762 -0.045 0.000 1.374 656 H HN 0.379 nan 8.280 nan 0.000 0.545 657 T N -0.103 114.389 114.554 -0.103 0.000 2.701 657 T HA -0.126 4.224 4.350 0.000 0.000 0.263 657 T C 1.758 176.362 174.700 -0.159 0.000 1.040 657 T CA 1.464 63.466 62.100 -0.163 0.000 1.147 657 T CB -0.117 68.702 68.868 -0.081 0.000 0.865 657 T HN 0.300 nan 8.240 nan 0.000 0.426 658 Q N 0.611 120.355 119.800 -0.093 0.000 2.436 658 Q HA 0.305 4.645 4.340 0.000 0.000 0.209 658 Q C 2.197 178.169 176.000 -0.046 0.000 0.965 658 Q CA 0.809 56.574 55.803 -0.063 0.000 0.910 658 Q CB -0.551 28.158 28.738 -0.047 0.000 0.980 658 Q HN 0.567 nan 8.270 nan 0.000 0.491 659 A N -0.473 122.301 122.820 -0.076 0.000 1.855 659 A HA -0.066 4.254 4.320 0.000 0.000 0.213 659 A C 2.088 179.612 177.584 -0.101 0.000 1.195 659 A CA 1.080 53.109 52.037 -0.013 0.000 0.610 659 A CB -0.603 18.418 19.000 0.035 0.000 0.837 659 A HN 0.192 nan 8.150 nan 0.000 0.444 660 V N 1.125 120.787 119.914 -0.420 0.000 2.688 660 V HA -0.257 3.863 4.120 0.000 0.000 0.256 660 V C 1.898 177.796 176.094 -0.328 0.000 1.084 660 V CA 2.235 64.075 62.300 -0.767 0.000 1.103 660 V CB -0.975 30.319 31.823 -0.882 0.000 0.688 660 V HN 0.488 nan 8.190 nan 0.000 0.480 661 D N -0.973 119.332 120.400 -0.157 0.000 2.113 661 D HA -0.140 4.500 4.640 0.000 0.000 0.206 661 D C 1.889 178.217 176.300 0.047 0.000 0.979 661 D CA 1.437 55.409 54.000 -0.048 0.000 0.862 661 D CB -0.613 40.174 40.800 -0.022 0.000 1.013 661 D HN 0.472 nan 8.370 nan 0.000 0.455 662 Y N 1.807 122.082 120.300 -0.042 0.000 2.062 662 Y HA -0.363 4.187 4.550 -0.000 0.000 0.273 662 Y C 2.297 178.177 175.900 -0.034 0.000 1.206 662 Y CA 1.690 59.785 58.100 -0.008 0.000 1.125 662 Y CB -0.242 38.244 38.460 0.043 0.000 0.951 662 Y HN -0.184 nan 8.280 nan 0.000 0.501 663 V N 0.571 120.495 119.914 0.016 0.000 2.282 663 V HA -0.370 3.750 4.120 0.000 0.000 0.249 663 V C 2.086 178.047 176.094 -0.222 0.000 1.057 663 V CA 2.464 64.677 62.300 -0.146 0.000 1.032 663 V CB -0.614 31.323 31.823 0.190 0.000 0.645 663 V HN 0.387 nan 8.190 nan 0.000 0.447 664 K N -0.258 120.100 120.400 -0.070 0.000 2.366 664 K HA -0.103 4.217 4.320 0.000 0.000 0.198 664 K C 2.150 178.707 176.600 -0.073 0.000 1.044 664 K CA 0.645 56.897 56.287 -0.058 0.000 0.973 664 K CB -0.050 32.446 32.500 -0.006 0.000 0.767 664 K HN 0.411 nan 8.250 nan 0.000 0.475 665 K N 1.086 121.431 120.400 -0.091 0.000 2.305 665 K HA 0.030 4.350 4.320 0.000 0.000 0.199 665 K C 1.795 178.322 176.600 -0.122 0.000 1.047 665 K CA 0.301 56.543 56.287 -0.075 0.000 0.976 665 K CB 0.249 32.728 32.500 -0.037 0.000 0.765 665 K HN 0.026 nan 8.250 nan 0.000 0.474 666 L N 0.635 121.730 121.223 -0.214 0.000 2.109 666 L HA -0.099 4.241 4.340 0.000 0.000 0.207 666 L C 2.453 179.250 176.870 -0.122 0.000 1.086 666 L CA 0.847 55.547 54.840 -0.234 0.000 0.760 666 L CB -0.254 41.587 42.059 -0.363 0.000 0.910 666 L HN 0.234 nan 8.230 nan 0.000 0.437 667 M N -0.458 119.095 119.600 -0.079 0.000 2.067 667 M HA -0.139 4.341 4.480 0.000 0.000 0.260 667 M C 1.670 177.980 176.300 0.017 0.000 1.069 667 M CA 2.043 57.391 55.300 0.080 0.000 1.117 667 M CB -1.114 31.554 32.600 0.114 0.000 1.334 667 M HN 0.310 nan 8.290 nan 0.000 0.407 668 T N -1.293 113.254 114.554 -0.012 0.000 3.792 668 T HA 0.141 4.491 4.350 0.000 0.000 0.233 668 T C 0.684 175.364 174.700 -0.034 0.000 0.860 668 T CA 0.090 62.183 62.100 -0.011 0.000 0.915 668 T CB -0.070 68.793 68.868 -0.008 0.000 1.216 668 T HN 0.150 nan 8.240 nan 0.000 0.664 669 K N -0.667 119.699 120.400 -0.056 0.000 2.598 669 K HA 0.250 4.570 4.320 0.000 0.000 0.185 669 K C 1.389 177.918 176.600 -0.119 0.000 1.458 669 K CA 0.552 56.791 56.287 -0.080 0.000 1.079 669 K CB 0.448 32.884 32.500 -0.106 0.000 1.253 669 K HN 0.505 nan 8.250 nan 0.000 0.592 670 G N 1.743 110.474 108.800 -0.116 0.000 2.304 670 G HA2 -0.351 3.609 3.960 0.000 0.000 0.252 670 G HA3 -0.351 3.609 3.960 0.000 0.000 0.252 670 G C 0.708 175.361 174.900 -0.411 0.000 1.014 670 G CA 0.490 45.494 45.100 -0.160 0.000 0.619 670 G HN 0.300 nan 8.290 nan 0.000 0.525 671 R N -0.653 119.539 120.500 -0.513 0.000 2.535 671 R HA 0.356 4.696 4.340 0.000 0.000 0.233 671 R C 0.215 176.279 176.300 -0.393 0.000 1.202 671 R CA 0.404 56.052 56.100 -0.753 0.000 1.205 671 R CB -0.175 29.798 30.300 -0.545 0.000 1.153 671 R HN 0.508 nan 8.270 nan 0.000 0.512 672 Y N -0.782 119.231 120.300 -0.479 0.000 3.190 672 Y HA 0.112 4.662 4.550 -0.000 0.000 0.221 672 Y C -0.739 175.017 175.900 -0.241 0.000 0.825 672 Y CA -0.569 57.333 58.100 -0.330 0.000 1.133 672 Y CB 0.062 38.404 38.460 -0.197 0.000 1.233 672 Y HN -0.108 nan 8.280 nan 0.000 0.640 673 S N 2.168 117.603 115.700 -0.441 0.000 2.558 673 S HA 0.326 4.796 4.470 0.000 0.000 0.288 673 S C -0.443 174.052 174.600 -0.175 0.000 1.318 673 S CA 0.179 58.214 58.200 -0.276 0.000 1.056 673 S CB 0.774 63.722 63.200 -0.420 0.000 0.853 673 S HN 0.495 nan 8.310 nan 0.000 0.505 674 L N 2.577 123.871 121.223 0.118 0.000 2.410 674 L HA 0.496 4.836 4.340 0.000 0.000 0.270 674 L C -1.518 175.568 176.870 0.361 0.000 0.983 674 L CA -0.515 54.452 54.840 0.213 0.000 0.822 674 L CB 1.947 44.058 42.059 0.087 0.000 1.285 674 L HN 0.609 nan 8.230 nan 0.000 0.409 675 D N 4.197 124.783 120.400 0.310 0.000 2.473 675 D HA 0.507 5.147 4.640 0.000 0.000 0.253 675 D C -1.277 174.926 176.300 -0.161 0.000 1.233 675 D CA -0.253 53.785 54.000 0.062 0.000 0.908 675 D CB 1.672 42.303 40.800 -0.281 0.000 1.170 675 D HN 0.280 nan 8.370 nan 0.000 0.558 676 V N 1.145 120.988 119.914 -0.119 0.000 3.007 676 V HA 1.005 5.125 4.120 0.000 0.000 0.311 676 V C -1.322 174.728 176.094 -0.073 0.000 1.120 676 V CA -0.953 61.162 62.300 -0.307 0.000 0.980 676 V CB 1.455 33.149 31.823 -0.216 0.000 1.033 676 V HN 0.555 nan 8.190 nan 0.000 0.429 677 W N 0.590 121.868 121.300 -0.037 0.000 3.118 677 W HA 0.876 5.536 4.660 -0.000 0.000 0.328 677 W C -0.263 176.237 176.519 -0.032 0.000 1.239 677 W CA -0.814 56.499 57.345 -0.053 0.000 1.176 677 W CB 0.472 29.884 29.460 -0.081 0.000 1.433 677 W HN 0.665 nan 8.180 nan 0.000 0.562 678 S N 0.000 115.833 115.700 0.221 0.000 2.498 678 S HA 0.000 4.470 4.470 0.000 0.000 0.327 678 S CA 0.000 58.279 58.200 0.132 0.000 1.107 678 S CB 0.000 63.254 63.200 0.089 0.000 0.593 678 S HN 0.000 nan 8.310 nan 0.000 0.517