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 2bf6_1_A DATA FIRST_RESID 243 DATA SEQUENCE VEGAVKTEPV DLFHPGFLNS SNYRIPALFK TKEGTLIASI DARRHGGADA DATA SEQUENCE PNNDIDTAVR RSEDGGKTWD EGQIIMDYPD KSSVIDTTLI QDDETGRIFL DATA SEQUENCE LVTHFPSKYG FWNAGLGSGF KNIDGKEYLC LYDSSGKEFT VRENVVYDKD DATA SEQUENCE SNKTEYTTNA LGDLFKNGTK IDNINSSTAP LKAKGTSYIN LVYSDDDGKT DATA SEQUENCE WSEPQNINFQ VKKDWMKFLG IAPGRGIQIK NGEHKGRIVV PVYYTNEKGK DATA SEQUENCE QSSAVIYSDD SGKNWTIGES PNDNRKLENG KIINSKTLSD DAPQLTECQV DATA SEQUENCE VEMPNGQLKL FMRNLSGYLN IATSFDGGAT WDETVEKDTN VLEPYCQLSV DATA SEQUENCE INYSQKVDGK DAVIFSNPNA RSRSNGTVRI GLINQVGTYE NGEPKYEFDW DATA SEQUENCE KYNKLVKPGY YAYSCLTELS NGNIGLLYEG TPSEEMSYIE MNLKYLESG 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 243 V HA 0.000 nan 4.120 nan 0.000 0.244 243 V C 0.000 176.117 176.094 0.038 0.000 1.182 243 V CA 0.000 62.325 62.300 0.041 0.000 1.235 243 V CB 0.000 31.842 31.823 0.032 0.000 1.184 244 E N 1.425 121.641 120.200 0.027 0.000 2.480 244 E HA 0.417 4.766 4.350 -0.001 0.000 0.258 244 E C 1.285 177.899 176.600 0.024 0.000 0.984 244 E CA 1.475 57.888 56.400 0.023 0.000 0.930 244 E CB 0.417 30.127 29.700 0.017 0.000 0.936 244 E HN 2.308 nan 8.360 nan 0.000 0.466 245 G N 2.579 111.393 108.800 0.023 0.000 2.195 245 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.246 245 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.246 245 G C 0.292 175.211 174.900 0.032 0.000 0.984 245 G CA 0.027 45.141 45.100 0.023 0.000 0.633 245 G HN 0.884 nan 8.290 nan 0.000 0.525 246 A N -0.268 122.580 122.820 0.047 0.000 2.425 246 A HA 0.658 4.977 4.320 -0.001 0.000 0.249 246 A C 0.244 177.846 177.584 0.030 0.000 1.084 246 A CA 0.602 52.688 52.037 0.082 0.000 0.781 246 A CB 1.077 20.168 19.000 0.150 0.000 1.019 246 A HN 1.186 nan 8.150 nan 0.000 0.490 247 V N 3.088 123.008 119.914 0.010 0.000 2.531 247 V HA 0.526 4.645 4.120 -0.001 0.000 0.301 247 V C -0.034 175.912 176.094 -0.248 0.000 1.034 247 V CA -0.555 61.699 62.300 -0.077 0.000 0.865 247 V CB 1.644 33.448 31.823 -0.032 0.000 0.995 247 V HN 0.894 nan 8.190 nan 0.000 0.424 248 K N 3.816 123.995 120.400 -0.369 0.000 2.705 248 K HA 0.360 4.680 4.320 -0.001 0.000 0.238 248 K C -0.046 176.398 176.600 -0.260 0.000 0.996 248 K CA -0.344 55.634 56.287 -0.515 0.000 1.007 248 K CB 1.558 33.431 32.500 -1.045 0.000 1.206 248 K HN 0.850 nan 8.250 nan 0.000 0.488 249 T N 0.566 115.022 114.554 -0.163 0.000 2.900 249 T HA 0.153 4.502 4.350 -0.001 0.000 0.307 249 T C 0.336 174.996 174.700 -0.066 0.000 1.065 249 T CA -0.537 61.513 62.100 -0.084 0.000 1.105 249 T CB 0.841 69.688 68.868 -0.035 0.000 0.979 249 T HN 0.361 nan 8.240 nan 0.000 0.544 250 E N 2.780 122.962 120.200 -0.031 0.000 2.384 250 E HA 0.196 4.546 4.350 -0.001 0.000 0.266 250 E C -2.105 174.499 176.600 0.006 0.000 1.012 250 E CA -1.875 54.518 56.400 -0.011 0.000 0.901 250 E CB 0.090 29.788 29.700 -0.004 0.000 0.967 250 E HN 0.530 nan 8.360 nan 0.000 0.435 251 P HA 0.006 nan 4.420 nan 0.000 0.266 251 P C -0.477 176.818 177.300 -0.008 0.000 1.195 251 P CA 0.014 63.124 63.100 0.017 0.000 0.768 251 P CB 0.547 32.280 31.700 0.054 0.000 0.838 252 V N 3.309 123.215 119.914 -0.013 0.000 2.513 252 V HA 0.167 4.287 4.120 -0.001 0.000 0.299 252 V C -0.006 176.005 176.094 -0.138 0.000 1.035 252 V CA -0.487 61.784 62.300 -0.048 0.000 0.889 252 V CB 1.705 33.537 31.823 0.014 0.000 0.988 252 V HN 0.441 nan 8.190 nan 0.000 0.440 253 D N 4.239 124.540 120.400 -0.164 0.000 2.470 253 D HA 0.096 4.736 4.640 -0.001 0.000 0.226 253 D C 0.900 177.021 176.300 -0.300 0.000 1.196 253 D CA -0.123 53.765 54.000 -0.185 0.000 0.979 253 D CB 1.347 42.066 40.800 -0.134 0.000 1.059 253 D HN 0.339 nan 8.370 nan 0.000 0.515 254 L N 1.832 122.749 121.223 -0.511 0.000 2.083 254 L HA 0.021 4.361 4.340 -0.001 0.000 0.209 254 L C -0.084 175.882 176.870 -1.505 0.000 1.083 254 L CA 1.635 55.870 54.840 -1.010 0.000 0.752 254 L CB -0.024 41.359 42.059 -1.125 0.000 0.899 254 L HN 0.072 nan 8.230 nan 0.000 0.433 255 F N -0.412 119.114 119.950 -0.706 0.000 2.577 255 F HA 0.554 5.080 4.527 -0.001 0.000 0.318 255 F C -0.015 175.445 175.800 -0.566 0.000 1.065 255 F CA -0.891 56.494 58.000 -1.025 0.000 0.929 255 F CB 1.458 39.655 39.000 -1.338 0.000 1.237 255 F HN 0.074 nan 8.300 nan 0.000 0.468 256 H N -1.094 117.849 119.070 -0.212 0.000 2.987 256 H HA 0.340 4.895 4.556 -0.001 0.000 0.316 256 H C -3.466 172.030 175.328 0.280 0.000 1.380 256 H CA -2.373 53.704 56.048 0.048 0.000 1.160 256 H CB 1.070 30.814 29.762 -0.030 0.000 1.865 256 H HN 0.168 nan 8.280 nan 0.000 0.521 257 P HA 0.068 nan 4.420 nan 0.000 0.262 257 P C 1.094 178.581 177.300 0.311 0.000 1.182 257 P CA 2.845 66.110 63.100 0.274 0.000 0.761 257 P CB 0.278 32.085 31.700 0.178 0.000 0.795 258 G N 2.562 111.494 108.800 0.222 0.000 2.268 258 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.240 258 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.240 258 G C 0.097 175.094 174.900 0.163 0.000 1.010 258 G CA -0.449 44.760 45.100 0.181 0.000 0.618 258 G HN 0.535 nan 8.290 nan 0.000 0.516 259 F N 2.774 122.706 119.950 -0.030 0.000 2.543 259 F HA 0.504 5.030 4.527 -0.001 0.000 0.375 259 F C 1.648 177.506 175.800 0.096 0.000 1.075 259 F CA 0.601 58.533 58.000 -0.113 0.000 1.225 259 F CB 0.174 38.859 39.000 -0.526 0.000 1.099 259 F HN 0.370 nan 8.300 nan 0.000 0.561 260 L N 4.963 125.869 121.223 -0.529 0.000 3.976 260 L HA -0.457 3.882 4.340 -0.001 0.000 0.418 260 L C 0.549 177.360 176.870 -0.100 0.000 1.177 260 L CA 0.658 55.325 54.840 -0.288 0.000 0.968 260 L CB -1.796 40.161 42.059 -0.170 0.000 1.933 260 L HN 0.868 nan 8.230 nan 0.000 0.976 261 N N -0.963 117.700 118.700 -0.062 0.000 2.725 261 N HA -0.166 4.574 4.740 -0.001 0.000 0.249 261 N C 0.192 175.675 175.510 -0.046 0.000 1.103 261 N CA 1.470 54.500 53.050 -0.034 0.000 0.707 261 N CB -0.701 37.758 38.487 -0.046 0.000 1.043 261 N HN 0.566 nan 8.380 nan 0.000 0.553 262 S N -0.567 115.114 115.700 -0.031 0.000 2.451 262 S HA 0.448 4.917 4.470 -0.001 0.000 0.301 262 S C 1.356 175.897 174.600 -0.098 0.000 1.116 262 S CA 0.044 58.146 58.200 -0.163 0.000 1.093 262 S CB 1.112 64.050 63.200 -0.436 0.000 1.017 262 S HN 0.313 nan 8.310 nan 0.000 0.482 263 S N 4.252 119.882 115.700 -0.117 0.000 2.428 263 S HA 0.100 4.570 4.470 -0.001 0.000 0.230 263 S C 0.576 175.150 174.600 -0.045 0.000 1.014 263 S CA 0.317 58.491 58.200 -0.043 0.000 0.957 263 S CB -0.331 62.848 63.200 -0.035 0.000 0.784 263 S HN 0.737 nan 8.310 nan 0.000 0.499 264 N N -0.673 117.915 118.700 -0.186 0.000 2.357 264 N HA 0.518 5.257 4.740 -0.001 0.000 0.284 264 N C -2.075 173.193 175.510 -0.403 0.000 1.236 264 N CA -0.447 52.513 53.050 -0.150 0.000 0.774 264 N CB 1.816 40.232 38.487 -0.118 0.000 1.534 264 N HN 0.186 nan 8.380 nan 0.000 0.478 265 Y N -0.058 120.199 120.300 -0.071 0.000 2.513 265 Y HA 0.490 5.039 4.550 -0.001 0.000 0.340 265 Y C -0.157 175.669 175.900 -0.123 0.000 1.055 265 Y CA -0.686 57.344 58.100 -0.117 0.000 1.020 265 Y CB 2.241 40.639 38.460 -0.103 0.000 1.301 265 Y HN 0.217 nan 8.280 nan 0.000 0.453 266 R N 2.257 122.755 120.500 -0.003 0.000 2.716 266 R HA 0.605 4.944 4.340 -0.001 0.000 0.271 266 R C -1.739 174.508 176.300 -0.088 0.000 1.028 266 R CA -1.040 55.017 56.100 -0.071 0.000 0.883 266 R CB 2.310 32.525 30.300 -0.142 0.000 1.250 266 R HN 0.650 nan 8.270 nan 0.000 0.465 267 I N -0.193 120.316 120.570 -0.102 0.000 6.472 267 I HA -0.118 4.052 4.170 -0.001 0.000 0.126 267 I C -2.519 173.611 176.117 0.021 0.000 1.826 267 I CA -0.446 60.837 61.300 -0.027 0.000 2.037 267 I CB -1.881 36.104 38.000 -0.026 0.000 3.494 267 I HN 0.495 nan 8.210 nan 0.000 0.169 268 P HA 0.538 nan 4.420 nan 0.000 0.278 268 P C -0.349 177.004 177.300 0.088 0.000 1.238 268 P CA -0.058 63.075 63.100 0.054 0.000 0.794 268 P CB 2.080 33.823 31.700 0.072 0.000 0.955 269 A N 2.842 125.719 122.820 0.096 0.000 2.422 269 A HA 0.722 5.042 4.320 -0.001 0.000 0.302 269 A C -1.643 176.055 177.584 0.191 0.000 1.041 269 A CA -0.643 51.474 52.037 0.133 0.000 0.708 269 A CB 1.241 20.306 19.000 0.108 0.000 1.257 269 A HN 0.513 nan 8.150 nan 0.000 0.414 270 L N 1.803 123.172 121.223 0.243 0.000 2.493 270 L HA 0.884 5.223 4.340 -0.001 0.000 0.265 270 L C -1.811 175.283 176.870 0.373 0.000 0.954 270 L CA -0.358 54.662 54.840 0.300 0.000 0.844 270 L CB 1.666 43.894 42.059 0.283 0.000 1.302 270 L HN 0.764 nan 8.230 nan 0.000 0.405 271 F N 4.045 124.117 119.950 0.202 0.000 2.615 271 F HA 0.475 5.001 4.527 -0.001 0.000 0.312 271 F C -1.211 174.688 175.800 0.165 0.000 1.119 271 F CA -0.647 57.460 58.000 0.179 0.000 0.979 271 F CB 1.536 40.646 39.000 0.184 0.000 1.266 271 F HN 0.511 nan 8.300 nan 0.000 0.444 272 K N 4.518 124.682 120.400 -0.394 0.000 2.234 272 K HA 0.387 4.707 4.320 -0.001 0.000 0.277 272 K C -0.162 176.261 176.600 -0.296 0.000 1.038 272 K CA -0.332 55.820 56.287 -0.225 0.000 0.888 272 K CB 1.139 33.534 32.500 -0.175 0.000 1.091 272 K HN 0.816 nan 8.250 nan 0.000 0.467 273 T N 0.555 115.137 114.554 0.046 0.000 2.788 273 T HA 0.094 4.443 4.350 -0.001 0.000 0.287 273 T C 1.256 175.991 174.700 0.059 0.000 1.007 273 T CA -0.296 61.909 62.100 0.175 0.000 1.005 273 T CB 0.988 69.970 68.868 0.190 0.000 1.012 273 T HN 0.737 nan 8.240 nan 0.000 0.530 274 K N 0.131 120.588 120.400 0.094 0.000 2.209 274 K HA -0.082 4.237 4.320 -0.001 0.000 0.204 274 K C 1.475 178.087 176.600 0.020 0.000 1.048 274 K CA 1.147 57.462 56.287 0.047 0.000 0.940 274 K CB -0.046 32.492 32.500 0.063 0.000 0.729 274 K HN 0.539 nan 8.250 nan 0.000 0.451 275 E N 0.286 120.498 120.200 0.021 0.000 2.427 275 E HA -0.017 4.332 4.350 -0.001 0.000 0.196 275 E C 1.179 177.773 176.600 -0.010 0.000 1.028 275 E CA 0.940 57.341 56.400 0.002 0.000 0.864 275 E CB 0.441 30.140 29.700 -0.001 0.000 0.813 275 E HN 0.693 nan 8.360 nan 0.000 0.514 276 G N 1.171 109.964 108.800 -0.011 0.000 2.176 276 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.232 276 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.232 276 G C 0.494 175.370 174.900 -0.041 0.000 0.986 276 G CA 0.344 45.426 45.100 -0.030 0.000 0.643 276 G HN 0.242 nan 8.290 nan 0.000 0.522 277 T N 2.020 116.561 114.554 -0.022 0.000 2.907 277 T HA 0.543 4.892 4.350 -0.001 0.000 0.298 277 T C 0.742 175.437 174.700 -0.008 0.000 1.017 277 T CA 0.010 62.089 62.100 -0.035 0.000 1.118 277 T CB 1.167 70.036 68.868 0.001 0.000 0.948 277 T HN 0.323 nan 8.240 nan 0.000 0.531 278 L N 4.071 125.246 121.223 -0.080 0.000 2.292 278 L HA 0.469 4.808 4.340 -0.001 0.000 0.284 278 L C -0.208 176.761 176.870 0.166 0.000 1.065 278 L CA -0.900 53.950 54.840 0.018 0.000 0.806 278 L CB 0.676 42.669 42.059 -0.110 0.000 1.175 278 L HN 0.378 nan 8.230 nan 0.000 0.431 279 I N 2.843 123.606 120.570 0.321 0.000 2.378 279 I HA 0.501 4.670 4.170 -0.001 0.000 0.291 279 I C 0.198 176.559 176.117 0.407 0.000 0.992 279 I CA -0.469 61.067 61.300 0.395 0.000 1.154 279 I CB 1.562 39.815 38.000 0.422 0.000 1.315 279 I HN 0.589 nan 8.210 nan 0.000 0.448 280 A N 5.347 128.404 122.820 0.396 0.000 2.318 280 A HA 0.766 5.085 4.320 -0.001 0.000 0.317 280 A C 0.013 177.763 177.584 0.277 0.000 1.159 280 A CA -0.405 51.808 52.037 0.294 0.000 0.799 280 A CB 1.044 20.117 19.000 0.121 0.000 1.194 280 A HN 0.766 nan 8.150 nan 0.000 0.479 281 S N 1.503 117.297 115.700 0.157 0.000 2.648 281 S HA 0.914 5.384 4.470 -0.001 0.000 0.305 281 S C -0.639 173.889 174.600 -0.119 0.000 1.094 281 S CA -0.570 57.636 58.200 0.009 0.000 0.983 281 S CB 1.482 64.657 63.200 -0.042 0.000 1.101 281 S HN 1.361 nan 8.310 nan 0.000 0.514 282 I N 0.139 120.557 120.570 -0.255 0.000 2.897 282 I HA 0.393 4.563 4.170 -0.001 0.000 0.299 282 I C -2.135 173.856 176.117 -0.210 0.000 1.527 282 I CA -0.365 60.734 61.300 -0.335 0.000 0.979 282 I CB 2.255 39.714 38.000 -0.901 0.000 1.360 282 I HN 0.729 nan 8.210 nan 0.000 0.495 283 D N 4.769 125.086 120.400 -0.137 0.000 2.295 283 D HA 0.564 5.203 4.640 -0.001 0.000 0.248 283 D C -0.309 175.883 176.300 -0.179 0.000 1.154 283 D CA 0.174 54.104 54.000 -0.117 0.000 0.857 283 D CB 1.436 42.182 40.800 -0.089 0.000 1.117 283 D HN 0.614 nan 8.370 nan 0.000 0.468 284 A N 4.376 127.047 122.820 -0.248 0.000 2.527 284 A HA 0.239 4.559 4.320 -0.001 0.000 0.313 284 A C 0.308 177.649 177.584 -0.405 0.000 1.410 284 A CA -0.587 51.130 52.037 -0.533 0.000 1.060 284 A CB -0.015 18.785 19.000 -0.334 0.000 1.137 284 A HN 0.371 nan 8.150 nan 0.000 0.542 285 R N 2.379 122.620 120.500 -0.432 0.000 2.205 285 R HA 0.244 4.584 4.340 -0.001 0.000 0.342 285 R C 0.282 176.400 176.300 -0.304 0.000 1.058 285 R CA -0.665 55.271 56.100 -0.273 0.000 0.904 285 R CB 0.980 31.166 30.300 -0.190 0.000 1.089 285 R HN 0.584 nan 8.270 nan 0.000 0.471 286 R N 1.132 121.423 120.500 -0.347 0.000 2.200 286 R HA -0.007 4.333 4.340 -0.001 0.000 0.208 286 R C 0.343 176.350 176.300 -0.489 0.000 1.033 286 R CA 1.002 56.818 56.100 -0.475 0.000 1.000 286 R CB 0.124 30.032 30.300 -0.653 0.000 0.906 286 R HN 0.660 nan 8.270 nan 0.000 0.462 287 H N -0.629 118.398 119.070 -0.071 0.000 2.562 287 H HA 0.410 4.966 4.556 -0.001 0.000 0.249 287 H C 0.467 175.763 175.328 -0.053 0.000 1.195 287 H CA 0.024 56.041 56.048 -0.053 0.000 0.938 287 H CB 0.835 30.573 29.762 -0.040 0.000 1.891 287 H HN 0.338 nan 8.280 nan 0.000 0.595 288 G N -0.328 108.478 108.800 0.011 0.000 2.422 288 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.607 288 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.607 288 G C 0.848 175.723 174.900 -0.042 0.000 1.270 288 G CA -0.451 44.642 45.100 -0.011 0.000 0.992 288 G HN 0.339 nan 8.290 nan 0.000 0.499 289 G N 0.030 108.804 108.800 -0.042 0.000 2.880 289 G HA2 0.599 4.558 3.960 -0.001 0.000 0.209 289 G HA3 0.599 4.558 3.960 -0.001 0.000 0.209 289 G C 1.058 175.929 174.900 -0.049 0.000 1.157 289 G CA 1.612 46.678 45.100 -0.057 0.000 0.779 289 G HN 1.963 nan 8.290 nan 0.000 0.539 290 A N 0.714 123.517 122.820 -0.029 0.000 2.466 290 A HA 0.408 4.728 4.320 -0.001 0.000 0.238 290 A C 0.030 177.605 177.584 -0.014 0.000 1.074 290 A CA -0.280 51.746 52.037 -0.018 0.000 0.774 290 A CB 0.325 19.320 19.000 -0.008 0.000 1.015 290 A HN 0.236 nan 8.150 nan 0.000 0.498 291 D N 0.520 120.918 120.400 -0.003 0.000 2.361 291 D HA 0.396 5.036 4.640 -0.001 0.000 0.239 291 D C 0.762 177.068 176.300 0.011 0.000 1.200 291 D CA 0.849 54.855 54.000 0.010 0.000 0.915 291 D CB 0.580 41.395 40.800 0.025 0.000 1.170 291 D HN 0.755 nan 8.370 nan 0.000 0.444 292 A N 2.043 124.869 122.820 0.010 0.000 2.561 292 A HA 0.154 4.474 4.320 -0.001 0.000 0.234 292 A C -1.369 176.151 177.584 -0.105 0.000 1.055 292 A CA -0.542 51.468 52.037 -0.045 0.000 0.756 292 A CB 0.004 18.962 19.000 -0.070 0.000 0.986 292 A HN 0.423 nan 8.150 nan 0.000 0.505 293 P HA 0.045 nan 4.420 nan 0.000 0.261 293 P C -0.168 177.106 177.300 -0.042 0.000 1.268 293 P CA 0.116 63.159 63.100 -0.096 0.000 0.833 293 P CB 0.193 31.805 31.700 -0.147 0.000 1.231 294 N N 1.369 120.053 118.700 -0.026 0.000 2.843 294 N HA 0.107 4.846 4.740 -0.001 0.000 0.284 294 N C -0.002 175.522 175.510 0.022 0.000 1.274 294 N CA 0.367 53.408 53.050 -0.014 0.000 1.045 294 N CB -0.282 38.191 38.487 -0.023 0.000 1.370 294 N HN 0.220 nan 8.380 nan 0.000 0.525 295 N N 0.042 118.774 118.700 0.053 0.000 3.373 295 N HA 0.115 4.854 4.740 -0.001 0.000 0.275 295 N C -2.239 173.359 175.510 0.146 0.000 1.489 295 N CA -0.338 52.779 53.050 0.111 0.000 0.872 295 N CB 1.377 39.891 38.487 0.045 0.000 1.555 295 N HN -0.069 nan 8.380 nan 0.000 0.500 296 D N 1.278 121.752 120.400 0.123 0.000 2.476 296 D HA 0.471 5.110 4.640 -0.001 0.000 0.251 296 D C -1.016 175.253 176.300 -0.052 0.000 1.291 296 D CA -0.119 53.918 54.000 0.061 0.000 0.939 296 D CB 0.498 41.358 40.800 0.101 0.000 1.221 296 D HN 0.441 nan 8.370 nan 0.000 0.567 297 I N 2.688 123.263 120.570 0.008 0.000 2.433 297 I HA 0.339 4.508 4.170 -0.001 0.000 0.292 297 I C -0.196 175.925 176.117 0.005 0.000 1.001 297 I CA -0.821 60.462 61.300 -0.027 0.000 1.119 297 I CB 1.912 39.915 38.000 0.005 0.000 1.289 297 I HN 0.095 nan 8.210 nan 0.000 0.438 298 D N 3.502 123.868 120.400 -0.057 0.000 2.340 298 D HA 0.401 5.040 4.640 -0.001 0.000 0.243 298 D C -0.482 175.777 176.300 -0.069 0.000 0.988 298 D CA -0.389 53.582 54.000 -0.048 0.000 0.959 298 D CB 2.052 42.804 40.800 -0.080 0.000 1.226 298 D HN 0.319 nan 8.370 nan 0.000 0.509 299 T N 0.553 115.062 114.554 -0.075 0.000 2.767 299 T HA 0.643 4.993 4.350 -0.001 0.000 0.288 299 T C -0.175 174.459 174.700 -0.110 0.000 0.963 299 T CA -0.519 61.517 62.100 -0.106 0.000 1.019 299 T CB 1.093 69.881 68.868 -0.134 0.000 0.923 299 T HN 0.411 nan 8.240 nan 0.000 0.468 300 A N 3.084 125.847 122.820 -0.095 0.000 2.337 300 A HA 0.876 5.196 4.320 -0.001 0.000 0.331 300 A C -0.784 176.792 177.584 -0.012 0.000 1.137 300 A CA -0.659 51.371 52.037 -0.012 0.000 0.807 300 A CB 1.235 20.306 19.000 0.119 0.000 1.250 300 A HN 0.659 nan 8.150 nan 0.000 0.468 301 V N 1.788 121.773 119.914 0.119 0.000 2.760 301 V HA 0.559 4.678 4.120 -0.001 0.000 0.309 301 V C -0.242 176.061 176.094 0.348 0.000 1.077 301 V CA -0.622 61.794 62.300 0.194 0.000 0.910 301 V CB 1.937 33.809 31.823 0.083 0.000 1.008 301 V HN 1.001 nan 8.190 nan 0.000 0.424 302 R N 2.967 123.700 120.500 0.388 0.000 2.803 302 R HA 0.789 5.128 4.340 -0.001 0.000 0.276 302 R C -0.932 175.630 176.300 0.436 0.000 0.978 302 R CA -0.971 55.333 56.100 0.340 0.000 0.939 302 R CB 2.844 33.206 30.300 0.104 0.000 1.179 302 R HN 0.624 nan 8.270 nan 0.000 0.472 303 R N 0.102 120.842 120.500 0.399 0.000 2.740 303 R HA 0.440 4.779 4.340 -0.001 0.000 0.282 303 R C -0.948 175.372 176.300 0.034 0.000 0.969 303 R CA -0.723 55.534 56.100 0.260 0.000 0.918 303 R CB 2.356 32.752 30.300 0.160 0.000 1.175 303 R HN 0.428 nan 8.270 nan 0.000 0.464 304 S N 0.663 116.142 115.700 -0.368 0.000 2.647 304 S HA 0.181 4.651 4.470 -0.001 0.000 0.300 304 S C -0.076 174.290 174.600 -0.390 0.000 1.129 304 S CA -0.653 57.136 58.200 -0.686 0.000 1.029 304 S CB 1.233 63.438 63.200 -1.657 0.000 1.007 304 S HN 0.701 nan 8.310 nan 0.000 0.484 305 E N 2.100 122.147 120.200 -0.255 0.000 2.479 305 E HA 0.024 4.373 4.350 -0.001 0.000 0.193 305 E C -0.212 176.290 176.600 -0.163 0.000 1.049 305 E CA 0.251 56.555 56.400 -0.160 0.000 0.870 305 E CB 0.220 29.861 29.700 -0.098 0.000 0.944 305 E HN 0.753 nan 8.360 nan 0.000 0.492 306 D N -0.809 119.460 120.400 -0.219 0.000 2.670 306 D HA 0.136 4.776 4.640 -0.001 0.000 0.255 306 D C 0.893 177.090 176.300 -0.171 0.000 1.286 306 D CA -0.200 53.702 54.000 -0.164 0.000 0.830 306 D CB 0.324 41.042 40.800 -0.136 0.000 1.065 306 D HN 0.068 nan 8.370 nan 0.000 0.486 307 G N -0.425 108.255 108.800 -0.199 0.000 2.147 307 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.244 307 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.244 307 G C 1.118 175.923 174.900 -0.158 0.000 1.005 307 G CA 0.242 45.260 45.100 -0.136 0.000 0.713 307 G HN 1.427 nan 8.290 nan 0.000 0.515 308 G N -1.094 107.458 108.800 -0.413 0.000 2.175 308 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.244 308 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.244 308 G C 1.100 175.875 174.900 -0.208 0.000 0.982 308 G CA 1.208 46.022 45.100 -0.477 0.000 0.641 308 G HN 0.911 nan 8.290 nan 0.000 0.527 309 K N 0.047 120.336 120.400 -0.185 0.000 2.103 309 K HA 0.139 4.459 4.320 -0.001 0.000 0.204 309 K C 1.303 177.866 176.600 -0.061 0.000 1.052 309 K CA 1.550 57.808 56.287 -0.049 0.000 0.945 309 K CB 0.015 32.488 32.500 -0.046 0.000 0.722 309 K HN 0.700 nan 8.250 nan 0.000 0.443 310 T N -2.287 112.131 114.554 -0.226 0.000 2.909 310 T HA 0.501 4.851 4.350 -0.001 0.000 0.299 310 T C -1.572 172.928 174.700 -0.332 0.000 1.073 310 T CA -0.997 61.030 62.100 -0.121 0.000 0.999 310 T CB 1.246 70.082 68.868 -0.053 0.000 1.098 310 T HN 0.118 nan 8.240 nan 0.000 0.477 311 W N 1.466 122.715 121.300 -0.086 0.000 2.864 311 W HA 0.525 5.185 4.660 -0.001 0.000 0.343 311 W C -0.009 176.488 176.519 -0.036 0.000 1.109 311 W CA -0.535 56.750 57.345 -0.100 0.000 1.192 311 W CB 1.357 30.699 29.460 -0.197 0.000 1.426 311 W HN 0.949 nan 8.180 nan 0.000 0.529 312 D N 0.139 120.680 120.400 0.235 0.000 2.414 312 D HA 0.012 4.651 4.640 -0.001 0.000 0.259 312 D C 0.696 177.138 176.300 0.238 0.000 1.269 312 D CA 0.010 54.120 54.000 0.182 0.000 1.028 312 D CB 0.646 41.536 40.800 0.150 0.000 1.093 312 D HN 0.339 nan 8.370 nan 0.000 0.545 313 E N -0.946 119.370 120.200 0.194 0.000 2.502 313 E HA 0.213 4.563 4.350 -0.001 0.000 0.194 313 E C 0.816 177.547 176.600 0.218 0.000 1.062 313 E CA 0.678 57.197 56.400 0.198 0.000 0.867 313 E CB -0.623 29.125 29.700 0.079 0.000 0.888 313 E HN 0.684 nan 8.360 nan 0.000 0.510 314 G N 1.955 110.929 108.800 0.290 0.000 2.787 314 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.685 314 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.685 314 G C -0.518 174.478 174.900 0.161 0.000 1.437 314 G CA -0.092 45.194 45.100 0.311 0.000 0.872 314 G HN 0.232 nan 8.290 nan 0.000 0.566 315 Q N -0.920 118.981 119.800 0.168 0.000 2.435 315 Q HA 0.693 5.033 4.340 -0.001 0.000 0.282 315 Q C -0.866 175.172 176.000 0.063 0.000 1.020 315 Q CA -1.335 54.523 55.803 0.092 0.000 0.820 315 Q CB 1.744 30.550 28.738 0.113 0.000 1.436 315 Q HN 0.652 nan 8.270 nan 0.000 0.395 316 I N 3.506 124.083 120.570 0.011 0.000 2.342 316 I HA 0.178 4.347 4.170 -0.001 0.000 0.291 316 I C 1.023 177.104 176.117 -0.061 0.000 1.010 316 I CA -0.421 60.859 61.300 -0.032 0.000 1.308 316 I CB 0.879 38.850 38.000 -0.047 0.000 1.400 316 I HN 0.891 nan 8.210 nan 0.000 0.488 317 I N 2.757 123.254 120.570 -0.122 0.000 4.035 317 I HA 0.354 4.524 4.170 -0.001 0.000 0.321 317 I C 0.290 176.307 176.117 -0.166 0.000 1.289 317 I CA 0.359 61.563 61.300 -0.160 0.000 1.236 317 I CB 0.507 38.295 38.000 -0.354 0.000 1.076 317 I HN 0.358 nan 8.210 nan 0.000 0.418 318 M N 1.767 121.267 119.600 -0.167 0.000 2.322 318 M HA 0.417 4.897 4.480 -0.001 0.000 0.286 318 M C -2.015 174.176 176.300 -0.182 0.000 1.111 318 M CA -0.409 54.769 55.300 -0.203 0.000 0.941 318 M CB 2.611 35.130 32.600 -0.135 0.000 1.671 318 M HN -0.008 nan 8.290 nan 0.000 0.470 319 D N 2.883 123.104 120.400 -0.298 0.000 2.470 319 D HA 0.304 4.944 4.640 -0.001 0.000 0.233 319 D C -1.989 174.138 176.300 -0.288 0.000 1.372 319 D CA -0.093 53.797 54.000 -0.183 0.000 0.994 319 D CB 0.974 41.696 40.800 -0.130 0.000 1.377 319 D HN 0.366 nan 8.370 nan 0.000 0.586 320 Y N 2.812 123.094 120.300 -0.030 0.000 2.403 320 Y HA 0.529 5.079 4.550 -0.001 0.000 0.323 320 Y C -1.511 174.406 175.900 0.029 0.000 1.226 320 Y CA -1.484 56.621 58.100 0.007 0.000 1.235 320 Y CB 1.218 39.723 38.460 0.074 0.000 1.248 320 Y HN 0.210 nan 8.280 nan 0.000 0.489 321 P HA 0.069 nan 4.420 nan 0.000 0.278 321 P C -0.620 176.754 177.300 0.125 0.000 1.266 321 P CA -0.239 62.928 63.100 0.112 0.000 0.807 321 P CB 0.964 32.706 31.700 0.070 0.000 1.094 322 D N 0.581 121.037 120.400 0.093 0.000 2.699 322 D HA -0.192 4.447 4.640 -0.001 0.000 0.239 322 D C -0.191 176.165 176.300 0.092 0.000 1.136 322 D CA 1.209 55.256 54.000 0.079 0.000 0.668 322 D CB -1.595 39.239 40.800 0.057 0.000 1.060 322 D HN 0.615 nan 8.370 nan 0.000 0.429 323 K N -2.124 118.347 120.400 0.118 0.000 3.391 323 K HA -0.235 4.084 4.320 -0.001 0.000 0.307 323 K C -0.067 176.610 176.600 0.127 0.000 1.304 323 K CA 0.925 57.283 56.287 0.117 0.000 0.904 323 K CB -1.936 30.610 32.500 0.078 0.000 1.293 323 K HN 0.380 nan 8.250 nan 0.000 0.470 324 S N 0.830 116.627 115.700 0.162 0.000 2.528 324 S HA 0.398 4.868 4.470 -0.001 0.000 0.277 324 S C -0.150 174.598 174.600 0.247 0.000 1.297 324 S CA -0.337 57.981 58.200 0.197 0.000 1.052 324 S CB 1.020 64.350 63.200 0.217 0.000 0.917 324 S HN 0.248 nan 8.310 nan 0.000 0.492 325 S N 2.660 118.521 115.700 0.269 0.000 2.536 325 S HA 0.632 5.102 4.470 -0.001 0.000 0.298 325 S C -0.722 174.087 174.600 0.348 0.000 1.083 325 S CA -0.791 57.573 58.200 0.274 0.000 0.995 325 S CB 1.679 65.013 63.200 0.224 0.000 1.058 325 S HN 0.836 nan 8.310 nan 0.000 0.488 326 V N 1.653 121.723 119.914 0.260 0.000 2.398 326 V HA 0.788 4.907 4.120 -0.001 0.000 0.286 326 V C -0.423 175.758 176.094 0.145 0.000 1.026 326 V CA -0.758 61.660 62.300 0.197 0.000 0.868 326 V CB 0.590 32.498 31.823 0.141 0.000 0.982 326 V HN 0.832 nan 8.190 nan 0.000 0.443 327 I N 0.292 120.958 120.570 0.159 0.000 2.607 327 I HA 0.738 4.908 4.170 -0.001 0.000 0.290 327 I C -1.375 174.824 176.117 0.136 0.000 1.129 327 I CA -0.554 60.835 61.300 0.149 0.000 1.042 327 I CB 2.386 40.515 38.000 0.215 0.000 1.242 327 I HN 0.642 nan 8.210 nan 0.000 0.421 328 D N 3.085 123.545 120.400 0.100 0.000 4.288 328 D HA -0.102 4.537 4.640 -0.001 0.000 0.248 328 D C -0.037 176.309 176.300 0.076 0.000 1.054 328 D CA 1.197 55.267 54.000 0.117 0.000 1.179 328 D CB -0.484 40.435 40.800 0.199 0.000 0.859 328 D HN 1.030 nan 8.370 nan 0.000 0.402 329 T N -1.250 113.330 114.554 0.044 0.000 2.902 329 T HA 0.755 5.105 4.350 -0.001 0.000 0.280 329 T C 0.274 174.997 174.700 0.038 0.000 0.992 329 T CA -0.459 61.650 62.100 0.014 0.000 1.015 329 T CB 2.685 71.535 68.868 -0.030 0.000 1.044 329 T HN 0.286 nan 8.240 nan 0.000 0.520 330 T N 0.981 115.551 114.554 0.026 0.000 2.956 330 T HA 0.596 4.946 4.350 -0.001 0.000 0.312 330 T C -1.545 173.178 174.700 0.037 0.000 1.151 330 T CA -0.781 61.347 62.100 0.047 0.000 1.024 330 T CB 0.870 69.767 68.868 0.050 0.000 1.140 330 T HN 0.660 nan 8.240 nan 0.000 0.473 331 L N 4.436 125.680 121.223 0.035 0.000 2.346 331 L HA 0.857 5.196 4.340 -0.001 0.000 0.274 331 L C -0.853 175.858 176.870 -0.265 0.000 1.007 331 L CA -0.944 53.851 54.840 -0.075 0.000 0.818 331 L CB 1.939 43.975 42.059 -0.039 0.000 1.284 331 L HN 0.598 nan 8.230 nan 0.000 0.424 332 I N 1.595 121.951 120.570 -0.357 0.000 3.149 332 I HA 0.435 4.604 4.170 -0.001 0.000 0.310 332 I C -1.563 174.435 176.117 -0.198 0.000 1.343 332 I CA -0.267 60.811 61.300 -0.369 0.000 0.955 332 I CB 2.500 40.539 38.000 0.066 0.000 1.309 332 I HN 0.696 nan 8.210 nan 0.000 0.478 333 Q N 2.072 121.909 119.800 0.062 0.000 2.379 333 Q HA 0.427 4.767 4.340 -0.001 0.000 0.278 333 Q C -1.940 174.254 176.000 0.324 0.000 1.068 333 Q CA -0.710 55.231 55.803 0.230 0.000 0.816 333 Q CB 1.775 30.694 28.738 0.302 0.000 1.387 333 Q HN 0.587 nan 8.270 nan 0.000 0.413 334 D N 1.979 122.578 120.400 0.332 0.000 2.347 334 D HA 0.043 4.683 4.640 -0.001 0.000 0.235 334 D C 0.213 176.608 176.300 0.157 0.000 1.149 334 D CA 0.053 54.207 54.000 0.256 0.000 0.850 334 D CB 1.125 42.109 40.800 0.307 0.000 1.061 334 D HN 0.664 nan 8.370 nan 0.000 0.487 335 D N 3.060 123.544 120.400 0.140 0.000 2.264 335 D HA -0.165 4.475 4.640 -0.001 0.000 0.208 335 D C 1.298 177.639 176.300 0.069 0.000 0.966 335 D CA 0.754 54.816 54.000 0.103 0.000 0.864 335 D CB 0.519 41.378 40.800 0.098 0.000 0.933 335 D HN 0.786 nan 8.370 nan 0.000 0.499 336 E N -0.259 119.979 120.200 0.063 0.000 2.112 336 E HA -0.111 4.239 4.350 -0.001 0.000 0.190 336 E C 1.865 178.484 176.600 0.031 0.000 0.979 336 E CA 1.406 57.831 56.400 0.040 0.000 0.814 336 E CB -0.435 29.285 29.700 0.034 0.000 0.762 336 E HN 0.186 nan 8.360 nan 0.000 0.460 337 T N -3.546 111.030 114.554 0.036 0.000 3.037 337 T HA 0.352 4.701 4.350 -0.001 0.000 0.251 337 T C 1.645 176.343 174.700 -0.003 0.000 1.079 337 T CA 0.431 62.538 62.100 0.012 0.000 1.067 337 T CB 0.520 69.391 68.868 0.006 0.000 0.948 337 T HN 0.434 nan 8.240 nan 0.000 0.496 338 G N 1.854 110.662 108.800 0.013 0.000 2.179 338 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.260 338 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.260 338 G C 0.158 175.028 174.900 -0.051 0.000 0.977 338 G CA 0.185 45.284 45.100 -0.001 0.000 0.641 338 G HN 0.863 nan 8.290 nan 0.000 0.533 339 R N 0.407 120.847 120.500 -0.101 0.000 2.442 339 R HA 0.534 4.873 4.340 -0.001 0.000 0.291 339 R C 0.330 176.404 176.300 -0.376 0.000 1.069 339 R CA -0.355 55.574 56.100 -0.285 0.000 1.022 339 R CB 0.094 30.149 30.300 -0.408 0.000 0.976 339 R HN 0.297 nan 8.270 nan 0.000 0.443 340 I N 5.204 125.548 120.570 -0.377 0.000 2.385 340 I HA 0.272 4.442 4.170 -0.001 0.000 0.294 340 I C -0.637 175.296 176.117 -0.306 0.000 0.988 340 I CA -0.536 60.617 61.300 -0.245 0.000 1.265 340 I CB 1.041 38.974 38.000 -0.112 0.000 1.388 340 I HN 0.459 nan 8.210 nan 0.000 0.480 341 F N 6.056 126.127 119.950 0.201 0.000 2.480 341 F HA 0.632 5.159 4.527 -0.001 0.000 0.329 341 F C -0.271 175.667 175.800 0.229 0.000 1.091 341 F CA -0.735 57.433 58.000 0.281 0.000 0.972 341 F CB 1.672 40.812 39.000 0.234 0.000 1.150 341 F HN 0.240 nan 8.300 nan 0.000 0.467 342 L N 4.144 125.604 121.223 0.396 0.000 2.381 342 L HA 0.734 5.074 4.340 -0.001 0.000 0.274 342 L C -1.792 175.124 176.870 0.077 0.000 0.988 342 L CA -0.599 54.315 54.840 0.123 0.000 0.824 342 L CB 1.323 43.290 42.059 -0.153 0.000 1.263 342 L HN 0.532 nan 8.230 nan 0.000 0.410 343 L N 5.373 126.603 121.223 0.011 0.000 2.333 343 L HA 0.839 5.178 4.340 -0.001 0.000 0.269 343 L C -0.608 176.234 176.870 -0.048 0.000 1.010 343 L CA -0.683 54.126 54.840 -0.052 0.000 0.818 343 L CB 2.007 43.978 42.059 -0.147 0.000 1.306 343 L HN 0.412 nan 8.230 nan 0.000 0.430 344 V N -0.447 119.436 119.914 -0.053 0.000 3.204 344 V HA 0.558 4.678 4.120 -0.001 0.000 0.298 344 V C -0.852 175.221 176.094 -0.034 0.000 1.328 344 V CA -0.339 61.947 62.300 -0.023 0.000 1.035 344 V CB 2.939 34.755 31.823 -0.012 0.000 1.095 344 V HN 0.808 nan 8.190 nan 0.000 0.442 345 T N 4.320 118.864 114.554 -0.017 0.000 2.889 345 T HA 0.436 4.785 4.350 -0.001 0.000 0.291 345 T C -0.702 173.972 174.700 -0.044 0.000 0.995 345 T CA 0.050 62.091 62.100 -0.099 0.000 1.092 345 T CB 0.179 68.999 68.868 -0.081 0.000 0.954 345 T HN 0.750 nan 8.240 nan 0.000 0.506 346 H N 1.929 120.823 119.070 -0.293 0.000 2.600 346 H HA 0.519 5.074 4.556 -0.001 0.000 0.357 346 H C -1.628 173.486 175.328 -0.356 0.000 1.106 346 H CA -0.994 54.916 56.048 -0.230 0.000 1.193 346 H CB 0.842 30.483 29.762 -0.202 0.000 1.594 346 H HN 0.449 nan 8.280 nan 0.000 0.526 347 F N 4.463 124.286 119.950 -0.212 0.000 2.520 347 F HA 0.348 4.874 4.527 -0.001 0.000 0.322 347 F C -2.141 173.453 175.800 -0.343 0.000 1.103 347 F CA -2.322 55.559 58.000 -0.198 0.000 0.926 347 F CB 1.726 40.754 39.000 0.046 0.000 1.154 347 F HN 0.474 nan 8.300 nan 0.000 0.453 348 P HA -0.007 nan 4.420 nan 0.000 0.271 348 P C -0.307 177.128 177.300 0.224 0.000 1.233 348 P CA -0.228 62.901 63.100 0.047 0.000 0.789 348 P CB 0.566 32.313 31.700 0.078 0.000 0.951 349 S N 1.391 117.194 115.700 0.171 0.000 2.563 349 S HA -0.048 4.422 4.470 -0.001 0.000 0.294 349 S C 0.527 175.202 174.600 0.124 0.000 1.279 349 S CA 0.665 58.945 58.200 0.134 0.000 1.069 349 S CB -0.915 62.341 63.200 0.094 0.000 0.828 349 S HN 0.499 nan 8.310 nan 0.000 0.497 350 K N 1.157 121.532 120.400 -0.041 0.000 3.573 350 K HA -0.179 4.141 4.320 -0.001 0.000 0.280 350 K C -0.905 175.336 176.600 -0.597 0.000 1.257 350 K CA 1.074 57.174 56.287 -0.313 0.000 0.990 350 K CB -1.585 30.663 32.500 -0.421 0.000 1.297 350 K HN 0.642 nan 8.250 nan 0.000 0.488 351 Y N 0.153 120.428 120.300 -0.042 0.000 2.487 351 Y HA 0.681 5.231 4.550 -0.001 0.000 0.337 351 Y C 1.012 176.616 175.900 -0.494 0.000 1.076 351 Y CA 0.044 58.077 58.100 -0.112 0.000 1.115 351 Y CB 2.513 41.018 38.460 0.074 0.000 1.235 351 Y HN 0.123 nan 8.280 nan 0.000 0.468 352 G N 0.246 108.675 108.800 -0.618 0.000 2.634 352 G HA2 0.146 4.106 3.960 -0.001 0.000 0.309 352 G HA3 0.146 4.106 3.960 -0.001 0.000 0.309 352 G C -0.445 174.088 174.900 -0.610 0.000 1.299 352 G CA -0.696 43.643 45.100 -1.269 0.000 0.798 352 G HN 0.557 nan 8.290 nan 0.000 0.490 353 F N -0.235 119.417 119.950 -0.497 0.000 2.087 353 F HA -0.100 4.427 4.527 -0.001 0.000 0.299 353 F C 2.021 177.622 175.800 -0.332 0.000 1.100 353 F CA 2.366 60.082 58.000 -0.474 0.000 1.226 353 F CB -0.075 38.426 39.000 -0.830 0.000 0.983 353 F HN 0.436 nan 8.300 nan 0.000 0.479 354 W N 0.378 121.593 121.300 -0.142 0.000 2.518 354 W HA -0.042 4.617 4.660 -0.001 0.000 0.273 354 W C 1.723 178.155 176.519 -0.145 0.000 1.247 354 W CA 0.860 58.111 57.345 -0.157 0.000 1.288 354 W CB -0.459 29.005 29.460 0.007 0.000 1.107 354 W HN 0.208 nan 8.180 nan 0.000 0.586 355 N N 0.032 118.800 118.700 0.114 0.000 2.235 355 N HA 0.218 4.958 4.740 -0.001 0.000 0.231 355 N C -0.059 175.559 175.510 0.180 0.000 1.177 355 N CA -0.028 53.094 53.050 0.119 0.000 0.874 355 N CB -0.687 37.848 38.487 0.081 0.000 1.097 355 N HN -0.140 nan 8.380 nan 0.000 0.518 356 A N 0.372 123.270 122.820 0.129 0.000 2.511 356 A HA 0.546 4.866 4.320 -0.001 0.000 0.242 356 A C 0.968 178.579 177.584 0.046 0.000 1.069 356 A CA 0.135 52.263 52.037 0.152 0.000 0.763 356 A CB -0.365 18.754 19.000 0.198 0.000 1.001 356 A HN 0.393 nan 8.150 nan 0.000 0.498 357 G N 0.859 109.642 108.800 -0.029 0.000 2.606 357 G HA2 0.454 4.413 3.960 -0.001 0.000 0.252 357 G HA3 0.454 4.413 3.960 -0.001 0.000 0.252 357 G C 0.049 174.900 174.900 -0.083 0.000 1.206 357 G CA -0.818 44.242 45.100 -0.066 0.000 0.861 357 G HN 0.779 nan 8.290 nan 0.000 0.561 358 L N 1.188 122.376 121.223 -0.059 0.000 2.453 358 L HA 0.421 4.761 4.340 -0.001 0.000 0.272 358 L C 1.275 178.095 176.870 -0.084 0.000 1.182 358 L CA 1.408 56.215 54.840 -0.055 0.000 0.858 358 L CB 0.216 42.268 42.059 -0.012 0.000 1.120 358 L HN 1.137 nan 8.230 nan 0.000 0.474 359 G N 1.926 110.654 108.800 -0.119 0.000 2.698 359 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.225 359 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.225 359 G C 0.480 175.299 174.900 -0.135 0.000 1.345 359 G CA -0.075 44.953 45.100 -0.120 0.000 0.871 359 G HN 0.828 nan 8.290 nan 0.000 0.540 360 S N -1.044 114.627 115.700 -0.049 0.000 2.470 360 S HA 0.368 4.838 4.470 -0.001 0.000 0.225 360 S C 2.453 177.190 174.600 0.229 0.000 1.006 360 S CA 1.554 59.783 58.200 0.049 0.000 0.934 360 S CB 0.129 63.406 63.200 0.128 0.000 0.778 360 S HN 2.910 nan 8.310 nan 0.000 0.517 361 G N 0.129 109.035 108.800 0.177 0.000 2.159 361 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.256 361 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.256 361 G C -0.138 174.837 174.900 0.126 0.000 0.977 361 G CA 0.335 45.560 45.100 0.208 0.000 0.652 361 G HN 0.497 nan 8.290 nan 0.000 0.531 362 F N 0.131 120.163 119.950 0.137 0.000 2.507 362 F HA 0.752 5.279 4.527 -0.001 0.000 0.327 362 F C 0.442 176.295 175.800 0.089 0.000 1.068 362 F CA -0.956 57.113 58.000 0.116 0.000 0.965 362 F CB 1.994 41.063 39.000 0.116 0.000 1.192 362 F HN 0.016 nan 8.300 nan 0.000 0.476 363 K N 1.700 122.253 120.400 0.255 0.000 2.378 363 K HA 0.275 4.594 4.320 -0.001 0.000 0.252 363 K C -1.056 175.635 176.600 0.151 0.000 0.931 363 K CA -0.757 55.634 56.287 0.173 0.000 0.794 363 K CB 1.282 33.861 32.500 0.132 0.000 1.181 363 K HN 0.614 nan 8.250 nan 0.000 0.425 364 N N 4.425 123.183 118.700 0.096 0.000 2.411 364 N HA 0.174 4.914 4.740 -0.001 0.000 0.259 364 N C -1.223 174.332 175.510 0.075 0.000 1.103 364 N CA -0.131 52.945 53.050 0.044 0.000 0.954 364 N CB 0.399 38.901 38.487 0.026 0.000 1.085 364 N HN 0.392 nan 8.380 nan 0.000 0.485 365 I N 3.305 123.942 120.570 0.111 0.000 2.382 365 I HA 0.175 4.344 4.170 -0.001 0.000 0.285 365 I C -0.006 176.176 176.117 0.109 0.000 1.007 365 I CA -0.527 60.861 61.300 0.148 0.000 1.142 365 I CB 1.249 39.395 38.000 0.243 0.000 1.289 365 I HN 0.405 nan 8.210 nan 0.000 0.453 366 D N 5.457 125.890 120.400 0.055 0.000 2.701 366 D HA -0.197 4.442 4.640 -0.001 0.000 0.235 366 D C 1.203 177.512 176.300 0.015 0.000 1.155 366 D CA 1.726 55.747 54.000 0.034 0.000 0.649 366 D CB -0.981 39.842 40.800 0.038 0.000 1.050 366 D HN 1.172 nan 8.370 nan 0.000 0.425 367 G N -0.663 108.132 108.800 -0.007 0.000 2.141 367 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.231 367 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.231 367 G C 0.205 175.056 174.900 -0.082 0.000 0.984 367 G CA 0.475 45.557 45.100 -0.029 0.000 0.660 367 G HN 0.638 nan 8.290 nan 0.000 0.525 368 K N 0.393 120.691 120.400 -0.170 0.000 2.426 368 K HA 0.543 4.863 4.320 -0.001 0.000 0.251 368 K C -0.690 175.554 176.600 -0.594 0.000 0.941 368 K CA -0.883 55.172 56.287 -0.387 0.000 0.808 368 K CB 1.233 33.436 32.500 -0.495 0.000 1.265 368 K HN 0.005 nan 8.250 nan 0.000 0.432 369 E N 2.663 122.553 120.200 -0.516 0.000 2.259 369 E HA 0.185 4.535 4.350 -0.001 0.000 0.281 369 E C -1.157 175.209 176.600 -0.390 0.000 1.027 369 E CA -0.198 56.013 56.400 -0.315 0.000 0.838 369 E CB 0.844 30.465 29.700 -0.131 0.000 1.066 369 E HN 0.375 nan 8.360 nan 0.000 0.401 370 Y N 0.715 121.142 120.300 0.211 0.000 2.425 370 Y HA 0.229 4.779 4.550 -0.001 0.000 0.344 370 Y C 0.124 176.008 175.900 -0.027 0.000 0.969 370 Y CA -1.124 57.046 58.100 0.117 0.000 1.052 370 Y CB 1.273 39.736 38.460 0.004 0.000 1.215 370 Y HN 0.379 nan 8.280 nan 0.000 0.451 371 L N 3.113 124.201 121.223 -0.225 0.000 2.499 371 L HA 0.210 4.549 4.340 -0.001 0.000 0.273 371 L C -0.459 176.243 176.870 -0.280 0.000 1.195 371 L CA 0.200 54.612 54.840 -0.713 0.000 0.882 371 L CB -0.088 41.578 42.059 -0.655 0.000 1.133 371 L HN 0.784 nan 8.230 nan 0.000 0.483 372 C N 5.596 124.750 119.300 -0.243 0.000 2.466 372 C HA 0.550 5.010 4.460 -0.001 0.000 0.379 372 C C 0.284 175.114 174.990 -0.266 0.000 1.251 372 C CA -0.778 58.114 59.018 -0.212 0.000 2.263 372 C CB 0.126 27.780 27.740 -0.143 0.000 2.511 372 C HN 0.704 nan 8.230 nan 0.000 0.573 373 L N 1.810 122.806 121.223 -0.378 0.000 2.333 373 L HA 0.615 4.955 4.340 -0.001 0.000 0.263 373 L C -1.231 175.297 176.870 -0.571 0.000 1.014 373 L CA -0.661 53.986 54.840 -0.323 0.000 0.820 373 L CB 1.387 43.309 42.059 -0.229 0.000 1.352 373 L HN 0.588 nan 8.230 nan 0.000 0.421 374 Y N -0.463 119.855 120.300 0.030 0.000 2.462 374 Y HA 0.343 4.892 4.550 -0.001 0.000 0.346 374 Y C -0.207 175.702 175.900 0.015 0.000 0.976 374 Y CA -1.134 57.021 58.100 0.092 0.000 1.044 374 Y CB 1.763 40.251 38.460 0.047 0.000 1.230 374 Y HN 0.608 nan 8.280 nan 0.000 0.455 375 D N -0.841 119.683 120.400 0.205 0.000 2.506 375 D HA 0.146 4.785 4.640 -0.001 0.000 0.272 375 D C 1.060 177.428 176.300 0.112 0.000 1.214 375 D CA -0.312 53.739 54.000 0.085 0.000 1.067 375 D CB 0.664 41.534 40.800 0.117 0.000 1.117 375 D HN 0.427 nan 8.370 nan 0.000 0.578 376 S N -0.979 114.759 115.700 0.064 0.000 2.419 376 S HA -0.183 4.287 4.470 -0.001 0.000 0.233 376 S C 1.618 176.260 174.600 0.070 0.000 1.016 376 S CA 1.119 59.353 58.200 0.056 0.000 0.974 376 S CB -0.898 62.322 63.200 0.035 0.000 0.786 376 S HN 0.580 nan 8.310 nan 0.000 0.492 377 S N -0.093 115.661 115.700 0.090 0.000 2.575 377 S HA 0.512 4.982 4.470 -0.001 0.000 0.215 377 S C 1.501 176.160 174.600 0.098 0.000 0.966 377 S CA 0.299 58.548 58.200 0.081 0.000 0.911 377 S CB -0.273 62.974 63.200 0.079 0.000 0.780 377 S HN 1.405 nan 8.310 nan 0.000 0.514 378 G N 1.293 110.178 108.800 0.141 0.000 2.176 378 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.253 378 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.253 378 G C -0.071 174.977 174.900 0.246 0.000 0.979 378 G CA 0.010 45.219 45.100 0.181 0.000 0.641 378 G HN 0.583 nan 8.290 nan 0.000 0.530 379 K N 0.704 121.229 120.400 0.209 0.000 2.436 379 K HA 0.341 4.661 4.320 -0.001 0.000 0.275 379 K C 0.297 176.988 176.600 0.150 0.000 0.999 379 K CA 0.085 56.449 56.287 0.129 0.000 0.980 379 K CB 0.890 33.424 32.500 0.057 0.000 0.919 379 K HN 0.416 nan 8.250 nan 0.000 0.484 380 E N 2.690 122.851 120.200 -0.065 0.000 2.175 380 E HA 0.258 4.608 4.350 -0.001 0.000 0.278 380 E C -1.214 175.164 176.600 -0.371 0.000 0.969 380 E CA -0.556 55.715 56.400 -0.215 0.000 0.796 380 E CB 0.608 30.255 29.700 -0.090 0.000 1.104 380 E HN 0.235 nan 8.360 nan 0.000 0.395 381 F N 0.945 120.718 119.950 -0.296 0.000 2.598 381 F HA 0.450 4.977 4.527 -0.001 0.000 0.327 381 F C 0.412 176.101 175.800 -0.186 0.000 1.057 381 F CA -0.633 57.261 58.000 -0.176 0.000 0.957 381 F CB 2.102 41.008 39.000 -0.157 0.000 1.278 381 F HN 0.329 nan 8.300 nan 0.000 0.484 382 T N -1.559 113.045 114.554 0.085 0.000 2.907 382 T HA 0.745 5.094 4.350 -0.001 0.000 0.292 382 T C -1.263 173.455 174.700 0.029 0.000 1.043 382 T CA -0.847 61.259 62.100 0.010 0.000 1.003 382 T CB 1.506 70.353 68.868 -0.035 0.000 1.084 382 T HN 0.341 nan 8.240 nan 0.000 0.483 383 V N 2.918 122.828 119.914 -0.006 0.000 2.350 383 V HA 0.485 4.604 4.120 -0.001 0.000 0.276 383 V C 0.140 176.220 176.094 -0.024 0.000 1.028 383 V CA -0.781 61.529 62.300 0.017 0.000 0.860 383 V CB 0.561 32.387 31.823 0.006 0.000 0.990 383 V HN 0.804 nan 8.190 nan 0.000 0.453 384 R N 4.294 124.741 120.500 -0.089 0.000 2.337 384 R HA 0.443 4.782 4.340 -0.001 0.000 0.319 384 R C -0.448 175.864 176.300 0.019 0.000 0.954 384 R CA -0.625 55.307 56.100 -0.280 0.000 0.840 384 R CB 1.172 31.000 30.300 -0.787 0.000 1.164 384 R HN 0.633 nan 8.270 nan 0.000 0.472 385 E N 2.131 122.393 120.200 0.104 0.000 2.269 385 E HA -0.287 4.062 4.350 -0.001 0.000 0.223 385 E C -0.550 176.100 176.600 0.083 0.000 1.244 385 E CA 1.015 57.472 56.400 0.096 0.000 0.713 385 E CB -1.638 28.112 29.700 0.084 0.000 1.178 385 E HN 0.966 nan 8.360 nan 0.000 0.370 386 N N -2.942 115.810 118.700 0.086 0.000 2.828 386 N HA -0.209 4.530 4.740 -0.001 0.000 0.248 386 N C -0.597 174.962 175.510 0.083 0.000 1.044 386 N CA 1.093 54.191 53.050 0.081 0.000 0.851 386 N CB -0.556 37.972 38.487 0.069 0.000 1.136 386 N HN 0.197 nan 8.380 nan 0.000 0.572 387 V N 0.907 120.882 119.914 0.101 0.000 2.459 387 V HA 0.464 4.583 4.120 -0.001 0.000 0.295 387 V C 0.449 176.621 176.094 0.130 0.000 1.029 387 V CA -0.854 61.501 62.300 0.091 0.000 0.874 387 V CB 1.967 33.849 31.823 0.100 0.000 0.985 387 V HN -0.060 nan 8.190 nan 0.000 0.438 388 V N 5.555 125.506 119.914 0.061 0.000 2.461 388 V HA 0.345 4.465 4.120 -0.001 0.000 0.275 388 V C -0.678 175.437 176.094 0.035 0.000 1.047 388 V CA -0.359 62.002 62.300 0.103 0.000 0.955 388 V CB 0.607 32.481 31.823 0.085 0.000 0.988 388 V HN 0.693 nan 8.190 nan 0.000 0.471 389 Y N 2.946 123.286 120.300 0.066 0.000 2.409 389 Y HA 0.452 5.001 4.550 -0.001 0.000 0.339 389 Y C 0.504 176.466 175.900 0.104 0.000 1.033 389 Y CA -1.334 56.796 58.100 0.050 0.000 1.094 389 Y CB 1.309 39.729 38.460 -0.066 0.000 1.210 389 Y HN 0.824 nan 8.280 nan 0.000 0.456 390 D N 1.043 121.532 120.400 0.147 0.000 2.414 390 D HA 0.043 4.683 4.640 -0.001 0.000 0.259 390 D C 0.982 177.159 176.300 -0.206 0.000 1.269 390 D CA -0.419 53.468 54.000 -0.189 0.000 1.028 390 D CB 0.652 41.354 40.800 -0.163 0.000 1.093 390 D HN 0.458 nan 8.370 nan 0.000 0.545 391 K N -0.844 119.344 120.400 -0.353 0.000 2.283 391 K HA -0.107 4.213 4.320 -0.001 0.000 0.202 391 K C 0.098 176.638 176.600 -0.100 0.000 1.048 391 K CA 0.793 56.955 56.287 -0.210 0.000 0.948 391 K CB -0.063 32.311 32.500 -0.210 0.000 0.742 391 K HN 0.377 nan 8.250 nan 0.000 0.458 392 D N 0.417 120.769 120.400 -0.080 0.000 2.328 392 D HA 0.024 4.663 4.640 -0.001 0.000 0.221 392 D C -0.241 176.066 176.300 0.012 0.000 1.072 392 D CA 0.184 54.166 54.000 -0.030 0.000 0.850 392 D CB 0.429 41.213 40.800 -0.026 0.000 0.922 392 D HN -0.009 nan 8.370 nan 0.000 0.516 393 S N 0.717 116.443 115.700 0.042 0.000 3.672 393 S HA -0.148 4.321 4.470 -0.001 0.000 0.319 393 S C -0.011 174.738 174.600 0.249 0.000 1.151 393 S CA 0.091 58.368 58.200 0.128 0.000 0.911 393 S CB -1.368 61.846 63.200 0.024 0.000 0.939 393 S HN 0.370 nan 8.310 nan 0.000 0.524 394 N N 1.989 120.784 118.700 0.158 0.000 2.438 394 N HA 0.215 4.955 4.740 -0.001 0.000 0.282 394 N C -0.024 175.442 175.510 -0.074 0.000 1.037 394 N CA -0.431 52.662 53.050 0.072 0.000 0.942 394 N CB 0.896 39.394 38.487 0.019 0.000 1.136 394 N HN 0.398 nan 8.380 nan 0.000 0.481 395 K N 0.984 121.215 120.400 -0.282 0.000 2.401 395 K HA 0.036 4.356 4.320 -0.001 0.000 0.278 395 K C 0.496 176.940 176.600 -0.260 0.000 1.018 395 K CA 0.009 55.934 56.287 -0.604 0.000 0.981 395 K CB 0.470 32.666 32.500 -0.507 0.000 0.933 395 K HN 0.680 nan 8.250 nan 0.000 0.477 396 T N 0.273 114.707 114.554 -0.200 0.000 2.888 396 T HA 0.180 4.529 4.350 -0.001 0.000 0.283 396 T C 0.844 175.470 174.700 -0.124 0.000 1.013 396 T CA -0.520 61.549 62.100 -0.052 0.000 0.938 396 T CB 0.880 69.836 68.868 0.147 0.000 1.298 396 T HN 0.642 nan 8.240 nan 0.000 0.580 397 E N -0.683 119.397 120.200 -0.199 0.000 2.502 397 E HA 0.091 4.441 4.350 -0.001 0.000 0.194 397 E C -0.637 175.740 176.600 -0.372 0.000 1.062 397 E CA 0.160 56.365 56.400 -0.326 0.000 0.867 397 E CB -0.012 29.424 29.700 -0.440 0.000 0.888 397 E HN 0.505 nan 8.360 nan 0.000 0.510 398 Y N 0.512 120.776 120.300 -0.060 0.000 2.387 398 Y HA 0.262 4.812 4.550 -0.001 0.000 0.330 398 Y C 0.822 176.714 175.900 -0.012 0.000 1.133 398 Y CA -0.654 57.425 58.100 -0.036 0.000 1.152 398 Y CB 1.592 39.998 38.460 -0.090 0.000 1.215 398 Y HN -0.197 nan 8.280 nan 0.000 0.466 399 T N -2.083 112.612 114.554 0.234 0.000 2.865 399 T HA 0.805 5.155 4.350 -0.001 0.000 0.294 399 T C -0.361 174.521 174.700 0.303 0.000 1.119 399 T CA -0.860 61.355 62.100 0.193 0.000 1.007 399 T CB 1.757 70.687 68.868 0.104 0.000 1.225 399 T HN 0.675 nan 8.240 nan 0.000 0.515 400 T N -0.894 113.807 114.554 0.244 0.000 2.888 400 T HA 0.783 5.133 4.350 -0.001 0.000 0.288 400 T C -0.774 174.103 174.700 0.295 0.000 1.063 400 T CA -0.897 61.365 62.100 0.269 0.000 1.010 400 T CB 1.576 70.513 68.868 0.115 0.000 1.214 400 T HN 1.012 nan 8.240 nan 0.000 0.533 401 N N -0.692 118.189 118.700 0.302 0.000 2.701 401 N HA 0.609 5.348 4.740 -0.001 0.000 0.290 401 N C 1.162 176.753 175.510 0.135 0.000 1.338 401 N CA -0.559 52.617 53.050 0.210 0.000 0.799 401 N CB 0.627 39.268 38.487 0.258 0.000 1.491 401 N HN 0.789 nan 8.380 nan 0.000 0.540 402 A N -0.396 122.488 122.820 0.106 0.000 2.019 402 A HA 0.018 4.338 4.320 -0.001 0.000 0.219 402 A C 1.673 179.313 177.584 0.094 0.000 1.164 402 A CA 0.973 53.066 52.037 0.094 0.000 0.644 402 A CB -0.957 18.091 19.000 0.079 0.000 0.805 402 A HN 0.589 nan 8.150 nan 0.000 0.449 403 L N -1.462 119.806 121.223 0.074 0.000 2.591 403 L HA 0.206 4.546 4.340 -0.001 0.000 0.228 403 L C 1.649 178.614 176.870 0.157 0.000 1.133 403 L CA 0.536 55.407 54.840 0.053 0.000 0.880 403 L CB -0.014 41.992 42.059 -0.089 0.000 1.033 403 L HN 0.571 nan 8.230 nan 0.000 0.450 404 G N -0.616 108.258 108.800 0.122 0.000 2.157 404 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.248 404 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.248 404 G C -0.050 174.858 174.900 0.014 0.000 0.979 404 G CA -0.162 44.990 45.100 0.087 0.000 0.650 404 G HN 0.318 nan 8.290 nan 0.000 0.529 405 D N -0.105 120.282 120.400 -0.021 0.000 2.443 405 D HA 0.383 5.023 4.640 -0.001 0.000 0.239 405 D C 0.350 176.455 176.300 -0.325 0.000 1.136 405 D CA 0.199 54.060 54.000 -0.231 0.000 0.879 405 D CB 1.553 42.141 40.800 -0.352 0.000 1.195 405 D HN 0.268 nan 8.370 nan 0.000 0.443 406 L N 3.076 124.034 121.223 -0.441 0.000 2.325 406 L HA 0.424 4.763 4.340 -0.001 0.000 0.281 406 L C -1.467 175.185 176.870 -0.363 0.000 1.004 406 L CA -0.470 54.215 54.840 -0.258 0.000 0.823 406 L CB 0.612 42.573 42.059 -0.164 0.000 1.236 406 L HN 0.147 nan 8.230 nan 0.000 0.415 407 F N 4.002 124.006 119.950 0.091 0.000 2.458 407 F HA 0.502 5.028 4.527 -0.001 0.000 0.336 407 F C 0.182 176.032 175.800 0.084 0.000 1.114 407 F CA -0.671 57.371 58.000 0.069 0.000 0.987 407 F CB 1.562 40.578 39.000 0.027 0.000 1.130 407 F HN 0.335 nan 8.300 nan 0.000 0.458 408 K N 3.374 123.871 120.400 0.162 0.000 2.316 408 K HA 0.246 4.566 4.320 -0.001 0.000 0.267 408 K C -0.116 176.451 176.600 -0.055 0.000 1.025 408 K CA -0.353 55.883 56.287 -0.085 0.000 0.896 408 K CB 0.294 32.712 32.500 -0.136 0.000 1.124 408 K HN 0.710 nan 8.250 nan 0.000 0.451 409 N N 3.408 122.047 118.700 -0.102 0.000 2.716 409 N HA -0.224 4.515 4.740 -0.001 0.000 0.250 409 N C 0.509 176.010 175.510 -0.015 0.000 1.033 409 N CA 1.448 54.458 53.050 -0.067 0.000 0.727 409 N CB -1.247 37.192 38.487 -0.080 0.000 0.950 409 N HN 1.098 nan 8.380 nan 0.000 0.541 410 G N -2.440 106.376 108.800 0.026 0.000 2.179 410 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.260 410 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.260 410 G C 0.135 175.115 174.900 0.133 0.000 0.977 410 G CA 0.705 45.810 45.100 0.008 0.000 0.641 410 G HN 0.513 nan 8.290 nan 0.000 0.533 411 T N 1.105 115.771 114.554 0.187 0.000 2.771 411 T HA 0.493 4.842 4.350 -0.001 0.000 0.281 411 T C 0.209 175.044 174.700 0.226 0.000 0.982 411 T CA -0.363 61.850 62.100 0.189 0.000 0.978 411 T CB 1.831 70.746 68.868 0.079 0.000 0.930 411 T HN 0.452 nan 8.240 nan 0.000 0.447 412 K N 3.477 123.995 120.400 0.198 0.000 2.412 412 K HA 0.185 4.505 4.320 -0.001 0.000 0.281 412 K C 0.923 177.469 176.600 -0.090 0.000 1.027 412 K CA -0.025 56.173 56.287 -0.147 0.000 0.989 412 K CB 0.193 32.556 32.500 -0.228 0.000 0.935 412 K HN 0.728 nan 8.250 nan 0.000 0.475 413 I N -0.490 120.007 120.570 -0.121 0.000 4.312 413 I HA 0.364 4.534 4.170 -0.001 0.000 0.324 413 I C 0.253 176.324 176.117 -0.077 0.000 1.298 413 I CA -0.250 61.017 61.300 -0.055 0.000 1.231 413 I CB 0.490 38.497 38.000 0.011 0.000 1.152 413 I HN 0.502 nan 8.210 nan 0.000 0.421 414 D N 0.182 120.503 120.400 -0.131 0.000 3.213 414 D HA 0.241 4.880 4.640 -0.001 0.000 0.357 414 D C -1.833 174.381 176.300 -0.143 0.000 1.446 414 D CA -0.494 53.442 54.000 -0.106 0.000 0.893 414 D CB 1.141 41.896 40.800 -0.075 0.000 1.466 414 D HN 0.081 nan 8.370 nan 0.000 0.541 415 N N 0.798 119.444 118.700 -0.091 0.000 2.336 415 N HA 0.217 4.957 4.740 -0.001 0.000 0.290 415 N C 0.935 176.423 175.510 -0.038 0.000 1.058 415 N CA -0.347 52.664 53.050 -0.065 0.000 0.865 415 N CB 1.654 40.136 38.487 -0.008 0.000 1.581 415 N HN 0.537 nan 8.380 nan 0.000 0.480 416 I N 0.284 120.827 120.570 -0.045 0.000 3.010 416 I HA -0.022 4.147 4.170 -0.001 0.000 0.271 416 I C 0.351 176.455 176.117 -0.020 0.000 1.293 416 I CA 0.842 62.109 61.300 -0.056 0.000 1.452 416 I CB -0.103 37.847 38.000 -0.083 0.000 1.082 416 I HN 0.258 nan 8.210 nan 0.000 0.484 417 N N 1.621 120.336 118.700 0.025 0.000 2.336 417 N HA 0.034 4.774 4.740 -0.001 0.000 0.189 417 N C 0.933 176.486 175.510 0.072 0.000 1.113 417 N CA 0.568 53.645 53.050 0.045 0.000 0.858 417 N CB 0.333 38.880 38.487 0.100 0.000 0.970 417 N HN 0.581 nan 8.380 nan 0.000 0.471 418 S N 0.091 115.823 115.700 0.055 0.000 2.681 418 S HA 0.182 4.651 4.470 -0.001 0.000 0.270 418 S C 1.410 176.038 174.600 0.046 0.000 1.209 418 S CA -0.338 57.894 58.200 0.053 0.000 0.988 418 S CB 1.429 64.647 63.200 0.030 0.000 1.006 418 S HN 0.166 nan 8.310 nan 0.000 0.558 419 S N -0.766 114.957 115.700 0.038 0.000 2.562 419 S HA 0.010 4.479 4.470 -0.001 0.000 0.221 419 S C 1.263 175.872 174.600 0.015 0.000 0.975 419 S CA 0.655 58.873 58.200 0.031 0.000 0.918 419 S CB -0.975 62.235 63.200 0.017 0.000 0.772 419 S HN 1.016 nan 8.310 nan 0.000 0.531 420 T N -1.914 112.643 114.554 0.005 0.000 3.003 420 T HA 0.616 4.965 4.350 -0.001 0.000 0.261 420 T C 0.581 175.267 174.700 -0.022 0.000 1.003 420 T CA 0.160 62.256 62.100 -0.007 0.000 0.917 420 T CB 0.066 68.929 68.868 -0.008 0.000 1.084 420 T HN 0.479 nan 8.240 nan 0.000 0.522 421 A N 3.384 126.184 122.820 -0.032 0.000 2.445 421 A HA 0.533 4.853 4.320 -0.001 0.000 0.242 421 A C -0.749 176.779 177.584 -0.093 0.000 1.075 421 A CA -1.341 50.655 52.037 -0.069 0.000 0.777 421 A CB 0.393 19.342 19.000 -0.084 0.000 1.013 421 A HN 0.220 nan 8.150 nan 0.000 0.493 422 P HA 0.024 nan 4.420 nan 0.000 0.223 422 P C -0.170 176.974 177.300 -0.259 0.000 1.151 422 P CA 1.036 64.035 63.100 -0.169 0.000 0.787 422 P CB 0.092 31.690 31.700 -0.171 0.000 0.788 423 L N -0.342 120.684 121.223 -0.327 0.000 2.381 423 L HA 0.436 4.775 4.340 -0.001 0.000 0.274 423 L C 0.115 176.870 176.870 -0.191 0.000 0.988 423 L CA -0.663 53.969 54.840 -0.346 0.000 0.824 423 L CB 2.614 44.317 42.059 -0.593 0.000 1.263 423 L HN -0.296 nan 8.230 nan 0.000 0.410 424 K N 1.961 122.312 120.400 -0.081 0.000 2.371 424 K HA 0.752 5.072 4.320 -0.001 0.000 0.251 424 K C -0.496 176.133 176.600 0.047 0.000 0.934 424 K CA -0.729 55.552 56.287 -0.011 0.000 0.798 424 K CB 2.606 35.130 32.500 0.039 0.000 1.204 424 K HN 0.629 nan 8.250 nan 0.000 0.427 425 A N 2.060 124.883 122.820 0.005 0.000 2.406 425 A HA 0.080 4.399 4.320 -0.001 0.000 0.243 425 A C -0.012 177.644 177.584 0.119 0.000 1.082 425 A CA -0.018 52.036 52.037 0.029 0.000 0.786 425 A CB 0.151 19.081 19.000 -0.117 0.000 1.029 425 A HN 0.771 nan 8.150 nan 0.000 0.495 426 K N 0.779 121.297 120.400 0.197 0.000 2.489 426 K HA 0.219 4.539 4.320 -0.001 0.000 0.278 426 K C 0.616 177.125 176.600 -0.152 0.000 1.000 426 K CA 0.608 56.905 56.287 0.017 0.000 1.012 426 K CB 0.250 32.780 32.500 0.049 0.000 0.903 426 K HN 0.733 nan 8.250 nan 0.000 0.485 427 G N 2.736 111.221 108.800 -0.525 0.000 2.508 427 G HA2 0.218 4.178 3.960 -0.001 0.000 0.301 427 G HA3 0.218 4.178 3.960 -0.001 0.000 0.301 427 G C -0.426 173.983 174.900 -0.819 0.000 0.965 427 G CA -0.005 44.319 45.100 -1.293 0.000 1.339 427 G HN 0.592 nan 8.290 nan 0.000 0.455 428 T N 0.114 114.436 114.554 -0.386 0.000 2.693 428 T HA 0.547 4.897 4.350 -0.001 0.000 0.304 428 T C 0.167 174.679 174.700 -0.313 0.000 1.471 428 T CA -0.028 61.918 62.100 -0.256 0.000 0.993 428 T CB 0.906 69.547 68.868 -0.379 0.000 1.554 428 T HN 0.815 nan 8.240 nan 0.000 0.496 429 S N 0.960 116.427 115.700 -0.389 0.000 2.580 429 S HA 0.658 5.127 4.470 -0.001 0.000 0.274 429 S C -1.257 172.780 174.600 -0.938 0.000 1.329 429 S CA -0.255 57.467 58.200 -0.797 0.000 1.036 429 S CB 0.106 62.914 63.200 -0.653 0.000 0.919 429 S HN 0.571 nan 8.310 nan 0.000 0.515 430 Y N 0.366 120.397 120.300 -0.448 0.000 2.477 430 Y HA 0.509 5.058 4.550 -0.001 0.000 0.347 430 Y C -0.104 175.652 175.900 -0.241 0.000 0.981 430 Y CA -1.388 56.566 58.100 -0.242 0.000 1.033 430 Y CB 1.293 39.688 38.460 -0.108 0.000 1.245 430 Y HN 0.505 nan 8.280 nan 0.000 0.455 431 I N 3.225 123.758 120.570 -0.062 0.000 2.325 431 I HA 0.213 4.383 4.170 -0.001 0.000 0.291 431 I C -0.495 175.593 176.117 -0.048 0.000 1.019 431 I CA -0.634 60.590 61.300 -0.126 0.000 1.302 431 I CB 0.537 38.397 38.000 -0.232 0.000 1.401 431 I HN 0.623 nan 8.210 nan 0.000 0.485 432 N N 6.230 124.910 118.700 -0.034 0.000 2.456 432 N HA 0.491 5.231 4.740 -0.001 0.000 0.296 432 N C -0.951 174.532 175.510 -0.046 0.000 1.102 432 N CA -0.468 52.581 53.050 -0.001 0.000 0.924 432 N CB 2.162 40.663 38.487 0.023 0.000 1.186 432 N HN 0.392 nan 8.380 nan 0.000 0.492 433 L N 2.712 123.936 121.223 0.003 0.000 2.385 433 L HA 0.644 4.984 4.340 -0.001 0.000 0.273 433 L C -0.982 175.984 176.870 0.160 0.000 0.990 433 L CA -0.814 54.059 54.840 0.055 0.000 0.821 433 L CB 1.133 43.213 42.059 0.036 0.000 1.279 433 L HN 0.364 nan 8.230 nan 0.000 0.412 434 V N 2.901 122.935 119.914 0.199 0.000 3.074 434 V HA 0.766 4.885 4.120 -0.001 0.000 0.314 434 V C -1.219 175.125 176.094 0.417 0.000 1.117 434 V CA -0.658 61.764 62.300 0.202 0.000 1.014 434 V CB 1.840 33.730 31.823 0.111 0.000 1.057 434 V HN 0.851 nan 8.190 nan 0.000 0.438 435 Y N -0.588 119.922 120.300 0.351 0.000 2.615 435 Y HA 0.883 5.433 4.550 -0.001 0.000 0.341 435 Y C -0.489 175.370 175.900 -0.068 0.000 1.089 435 Y CA -0.940 57.237 58.100 0.128 0.000 1.049 435 Y CB 1.517 39.911 38.460 -0.111 0.000 1.296 435 Y HN 0.886 nan 8.280 nan 0.000 0.470 436 S N 0.358 115.903 115.700 -0.259 0.000 2.557 436 S HA 0.421 4.890 4.470 -0.001 0.000 0.291 436 S C -1.066 173.361 174.600 -0.289 0.000 1.116 436 S CA -0.621 57.244 58.200 -0.558 0.000 0.992 436 S CB 1.036 63.403 63.200 -1.389 0.000 1.028 436 S HN 0.757 nan 8.310 nan 0.000 0.484 437 D N 2.267 122.564 120.400 -0.173 0.000 2.395 437 D HA 0.150 4.789 4.640 -0.001 0.000 0.213 437 D C -0.149 176.075 176.300 -0.128 0.000 1.110 437 D CA 0.223 54.152 54.000 -0.118 0.000 0.835 437 D CB 0.515 41.291 40.800 -0.040 0.000 0.965 437 D HN 0.735 nan 8.370 nan 0.000 0.505 438 D N -0.252 120.038 120.400 -0.183 0.000 2.804 438 D HA 0.096 4.735 4.640 -0.001 0.000 0.308 438 D C -0.030 176.179 176.300 -0.152 0.000 1.371 438 D CA -0.570 53.346 54.000 -0.140 0.000 0.823 438 D CB 0.099 40.828 40.800 -0.117 0.000 1.126 438 D HN -0.241 nan 8.370 nan 0.000 0.467 439 D N -0.067 120.236 120.400 -0.161 0.000 2.907 439 D HA -0.133 4.506 4.640 -0.001 0.000 0.226 439 D C 1.283 177.512 176.300 -0.119 0.000 1.141 439 D CA 1.880 55.817 54.000 -0.105 0.000 0.779 439 D CB -1.275 39.496 40.800 -0.048 0.000 1.095 439 D HN 0.754 nan 8.370 nan 0.000 0.430 440 G N -0.795 107.816 108.800 -0.316 0.000 2.176 440 G HA2 -0.413 3.546 3.960 -0.001 0.000 0.253 440 G HA3 -0.413 3.546 3.960 -0.001 0.000 0.253 440 G C 1.160 175.952 174.900 -0.179 0.000 0.979 440 G CA 0.798 45.697 45.100 -0.335 0.000 0.641 440 G HN 0.550 nan 8.290 nan 0.000 0.530 441 K N 0.095 120.387 120.400 -0.179 0.000 2.057 441 K HA 0.088 4.407 4.320 -0.001 0.000 0.206 441 K C 1.445 178.008 176.600 -0.061 0.000 1.050 441 K CA 1.618 57.873 56.287 -0.054 0.000 0.935 441 K CB -0.094 32.378 32.500 -0.046 0.000 0.715 441 K HN 0.692 nan 8.250 nan 0.000 0.439 442 T N -2.356 112.053 114.554 -0.243 0.000 2.906 442 T HA 0.520 4.870 4.350 -0.001 0.000 0.295 442 T C -1.397 173.048 174.700 -0.424 0.000 1.061 442 T CA -0.998 61.012 62.100 -0.150 0.000 1.000 442 T CB 1.323 70.145 68.868 -0.076 0.000 1.103 442 T HN 0.132 nan 8.240 nan 0.000 0.486 443 W N 0.945 122.205 121.300 -0.068 0.000 2.936 443 W HA 0.621 5.280 4.660 -0.001 0.000 0.338 443 W C 0.494 176.893 176.519 -0.200 0.000 1.121 443 W CA -0.779 56.489 57.345 -0.128 0.000 1.209 443 W CB 1.927 31.333 29.460 -0.091 0.000 1.420 443 W HN 1.006 nan 8.180 nan 0.000 0.516 444 S N 0.090 115.697 115.700 -0.154 0.000 2.608 444 S HA 0.339 4.809 4.470 -0.001 0.000 0.261 444 S C -0.030 174.505 174.600 -0.109 0.000 1.314 444 S CA -0.678 57.344 58.200 -0.297 0.000 0.992 444 S CB 0.758 63.433 63.200 -0.876 0.000 0.935 444 S HN 0.522 nan 8.310 nan 0.000 0.564 445 E N 1.671 121.822 120.200 -0.082 0.000 2.373 445 E HA 0.312 4.662 4.350 -0.001 0.000 0.263 445 E C -2.248 174.348 176.600 -0.007 0.000 1.073 445 E CA -1.978 54.401 56.400 -0.036 0.000 0.894 445 E CB 0.135 29.827 29.700 -0.014 0.000 1.008 445 E HN 0.506 nan 8.360 nan 0.000 0.420 446 P HA -0.014 nan 4.420 nan 0.000 0.271 446 P C -1.079 176.284 177.300 0.106 0.000 1.216 446 P CA 0.115 63.250 63.100 0.059 0.000 0.776 446 P CB 0.576 32.314 31.700 0.064 0.000 0.881 447 Q N 1.597 121.481 119.800 0.141 0.000 2.241 447 Q HA 0.286 4.626 4.340 -0.001 0.000 0.254 447 Q C 0.105 176.202 176.000 0.162 0.000 0.917 447 Q CA -0.549 55.362 55.803 0.181 0.000 0.919 447 Q CB 1.005 29.882 28.738 0.232 0.000 1.237 447 Q HN 0.304 nan 8.270 nan 0.000 0.434 448 N N 3.225 122.056 118.700 0.220 0.000 2.462 448 N HA 0.132 4.872 4.740 -0.001 0.000 0.242 448 N C -0.142 175.542 175.510 0.290 0.000 1.010 448 N CA -0.264 52.938 53.050 0.254 0.000 0.939 448 N CB 0.566 39.245 38.487 0.321 0.000 1.127 448 N HN 0.726 nan 8.380 nan 0.000 0.509 449 I N 0.150 120.761 120.570 0.070 0.000 3.861 449 I HA 0.294 4.463 4.170 -0.001 0.000 0.329 449 I C 0.732 176.657 176.117 -0.320 0.000 1.321 449 I CA -0.290 60.906 61.300 -0.173 0.000 1.126 449 I CB -0.099 37.712 38.000 -0.315 0.000 1.018 449 I HN 0.114 nan 8.210 nan 0.000 0.407 450 N N 2.604 121.252 118.700 -0.088 0.000 2.137 450 N HA -0.230 4.510 4.740 -0.001 0.000 0.190 450 N C 1.652 176.969 175.510 -0.320 0.000 1.017 450 N CA 2.021 55.001 53.050 -0.117 0.000 0.859 450 N CB -0.481 38.143 38.487 0.228 0.000 1.002 450 N HN 0.755 nan 8.380 nan 0.000 0.428 451 F N 0.007 119.505 119.950 -0.752 0.000 2.333 451 F HA -0.014 4.512 4.527 -0.001 0.000 0.300 451 F C 1.734 177.300 175.800 -0.390 0.000 1.083 451 F CA 0.849 58.375 58.000 -0.789 0.000 1.395 451 F CB -0.534 37.710 39.000 -1.260 0.000 1.056 451 F HN 0.055 nan 8.300 nan 0.000 0.529 452 Q N 0.476 119.699 119.800 -0.962 0.000 2.349 452 Q HA 0.107 4.447 4.340 -0.001 0.000 0.209 452 Q C 2.175 177.939 176.000 -0.393 0.000 0.920 452 Q CA 1.208 56.615 55.803 -0.661 0.000 0.901 452 Q CB 0.473 28.775 28.738 -0.726 0.000 1.021 452 Q HN 0.543 nan 8.270 nan 0.000 0.519 453 V N -2.625 117.064 119.914 -0.374 0.000 3.635 453 V HA 0.284 4.404 4.120 -0.001 0.000 0.266 453 V C 0.450 176.351 176.094 -0.322 0.000 1.316 453 V CA -0.048 62.073 62.300 -0.299 0.000 1.060 453 V CB 0.244 31.905 31.823 -0.269 0.000 0.820 453 V HN -0.055 nan 8.190 nan 0.000 0.447 454 K N 2.159 122.362 120.400 -0.330 0.000 2.265 454 K HA 0.417 4.737 4.320 -0.001 0.000 0.267 454 K C -0.327 176.040 176.600 -0.387 0.000 0.994 454 K CA -0.658 55.400 56.287 -0.381 0.000 0.860 454 K CB 0.931 33.233 32.500 -0.330 0.000 1.099 454 K HN 0.121 nan 8.250 nan 0.000 0.448 455 K N 2.229 122.285 120.400 -0.574 0.000 2.107 455 K HA 0.036 4.356 4.320 -0.001 0.000 0.251 455 K C 0.577 176.865 176.600 -0.520 0.000 1.012 455 K CA -0.260 55.669 56.287 -0.596 0.000 0.920 455 K CB 0.884 32.795 32.500 -0.982 0.000 1.033 455 K HN 0.744 nan 8.250 nan 0.000 0.478 456 D N -0.089 120.143 120.400 -0.281 0.000 2.310 456 D HA -0.149 4.490 4.640 -0.001 0.000 0.212 456 D C 1.186 177.465 176.300 -0.035 0.000 0.965 456 D CA 0.949 54.892 54.000 -0.095 0.000 0.879 456 D CB -0.198 40.622 40.800 0.034 0.000 0.921 456 D HN 0.718 nan 8.370 nan 0.000 0.510 457 W N -0.306 120.956 121.300 -0.063 0.000 3.278 457 W HA 0.400 5.060 4.660 -0.001 0.000 0.308 457 W C -0.108 176.377 176.519 -0.055 0.000 1.253 457 W CA -0.826 56.492 57.345 -0.046 0.000 1.759 457 W CB -0.749 28.691 29.460 -0.033 0.000 1.093 457 W HN -0.174 nan 8.180 nan 0.000 0.648 458 M N 2.009 121.344 119.600 -0.441 0.000 2.216 458 M HA 0.187 4.666 4.480 -0.001 0.000 0.356 458 M C 1.132 177.330 176.300 -0.171 0.000 1.205 458 M CA 0.258 55.334 55.300 -0.374 0.000 1.122 458 M CB 2.033 34.220 32.600 -0.689 0.000 1.571 458 M HN -0.186 nan 8.290 nan 0.000 0.464 459 K N 2.016 122.382 120.400 -0.058 0.000 2.107 459 K HA 0.183 4.503 4.320 -0.001 0.000 0.211 459 K C 0.119 176.694 176.600 -0.043 0.000 1.024 459 K CA 0.622 56.883 56.287 -0.043 0.000 0.953 459 K CB 0.208 32.701 32.500 -0.011 0.000 0.831 459 K HN 0.510 nan 8.250 nan 0.000 0.454 460 F N 1.849 121.688 119.950 -0.186 0.000 2.394 460 F HA 0.426 4.952 4.527 -0.001 0.000 0.340 460 F C -0.941 174.760 175.800 -0.165 0.000 1.105 460 F CA -1.079 56.811 58.000 -0.184 0.000 1.124 460 F CB 0.916 39.745 39.000 -0.284 0.000 1.145 460 F HN -0.115 nan 8.300 nan 0.000 0.505 461 L N 6.134 126.769 121.223 -0.980 0.000 2.441 461 L HA 0.828 5.168 4.340 -0.001 0.000 0.270 461 L C -0.890 175.209 176.870 -1.284 0.000 0.973 461 L CA -0.058 54.226 54.840 -0.927 0.000 0.842 461 L CB 1.578 43.326 42.059 -0.518 0.000 1.239 461 L HN 0.752 nan 8.230 nan 0.000 0.406 462 G N 4.678 112.682 108.800 -1.328 0.000 2.574 462 G HA2 0.547 4.507 3.960 -0.001 0.000 0.299 462 G HA3 0.547 4.507 3.960 -0.001 0.000 0.299 462 G C -0.977 173.793 174.900 -0.217 0.000 1.298 462 G CA -0.828 43.806 45.100 -0.776 0.000 0.952 462 G HN 0.427 nan 8.290 nan 0.000 0.477 463 I N 1.143 121.673 120.570 -0.066 0.000 2.710 463 I HA 0.210 4.379 4.170 -0.001 0.000 0.286 463 I C 1.095 177.354 176.117 0.237 0.000 1.181 463 I CA -0.319 61.015 61.300 0.058 0.000 1.430 463 I CB 0.863 38.878 38.000 0.024 0.000 1.367 463 I HN 0.510 nan 8.210 nan 0.000 0.577 464 A N 9.662 132.621 122.820 0.231 0.000 2.316 464 A HA 0.559 4.879 4.320 -0.001 0.000 0.311 464 A C -2.174 175.475 177.584 0.108 0.000 1.339 464 A CA -1.334 50.825 52.037 0.203 0.000 0.960 464 A CB -0.248 18.823 19.000 0.119 0.000 1.152 464 A HN 0.471 nan 8.150 nan 0.000 0.547 465 P HA 0.458 nan 4.420 nan 0.000 0.272 465 P C 0.810 178.148 177.300 0.064 0.000 1.223 465 P CA 1.039 64.202 63.100 0.105 0.000 0.784 465 P CB 1.593 33.392 31.700 0.165 0.000 0.923 466 G N 2.112 110.959 108.800 0.078 0.000 1.781 466 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.082 466 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.082 466 G C -0.864 174.105 174.900 0.116 0.000 0.919 466 G CA -0.285 44.866 45.100 0.084 0.000 1.202 466 G HN 0.818 nan 8.290 nan 0.000 0.393 467 R N 0.158 120.733 120.500 0.124 0.000 2.817 467 R HA 0.741 5.080 4.340 -0.001 0.000 0.268 467 R C 0.161 176.551 176.300 0.150 0.000 1.027 467 R CA -0.387 55.814 56.100 0.169 0.000 0.928 467 R CB 1.331 31.801 30.300 0.283 0.000 1.228 467 R HN 1.205 nan 8.270 nan 0.000 0.469 468 G N 0.424 109.321 108.800 0.163 0.000 2.795 468 G HA2 0.716 4.675 3.960 -0.001 0.000 0.267 468 G HA3 0.716 4.675 3.960 -0.001 0.000 0.267 468 G C -0.405 174.625 174.900 0.216 0.000 1.362 468 G CA -1.063 44.141 45.100 0.173 0.000 1.048 468 G HN 0.715 nan 8.290 nan 0.000 0.547 469 I N -3.461 117.229 120.570 0.201 0.000 3.074 469 I HA 0.699 4.869 4.170 -0.001 0.000 0.310 469 I C -1.136 175.088 176.117 0.180 0.000 1.153 469 I CA -1.143 60.278 61.300 0.201 0.000 0.993 469 I CB 2.560 40.661 38.000 0.167 0.000 1.237 469 I HN 0.480 nan 8.210 nan 0.000 0.443 470 Q N 3.303 123.205 119.800 0.171 0.000 2.333 470 Q HA 0.559 4.899 4.340 -0.001 0.000 0.268 470 Q C -1.270 174.793 176.000 0.105 0.000 1.007 470 Q CA -0.798 55.084 55.803 0.132 0.000 0.810 470 Q CB 1.955 30.780 28.738 0.144 0.000 1.264 470 Q HN 0.711 nan 8.270 nan 0.000 0.452 471 I N 4.295 124.913 120.570 0.080 0.000 2.618 471 I HA -0.073 4.096 4.170 -0.001 0.000 0.284 471 I C 0.913 177.067 176.117 0.063 0.000 1.146 471 I CA 0.517 61.859 61.300 0.070 0.000 1.425 471 I CB 0.658 38.694 38.000 0.061 0.000 1.383 471 I HN 0.710 nan 8.210 nan 0.000 0.562 472 K N 4.054 124.489 120.400 0.058 0.000 2.308 472 K HA 0.172 4.492 4.320 -0.001 0.000 0.197 472 K C 0.075 176.697 176.600 0.035 0.000 1.049 472 K CA 0.419 56.734 56.287 0.046 0.000 0.991 472 K CB 0.248 32.774 32.500 0.044 0.000 0.836 472 K HN 0.581 nan 8.250 nan 0.000 0.500 473 N N 0.378 119.100 118.700 0.038 0.000 2.269 473 N HA 0.339 5.078 4.740 -0.001 0.000 0.304 473 N C 0.035 175.562 175.510 0.027 0.000 1.072 473 N CA 0.222 53.289 53.050 0.030 0.000 0.802 473 N CB 2.190 40.698 38.487 0.035 0.000 1.348 473 N HN 0.231 nan 8.380 nan 0.000 0.484 474 G N 1.135 109.939 108.800 0.008 0.000 2.587 474 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.212 474 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.212 474 G C 0.361 175.224 174.900 -0.063 0.000 1.327 474 G CA -0.340 44.752 45.100 -0.014 0.000 0.898 474 G HN 0.587 nan 8.290 nan 0.000 0.551 475 E N -0.040 120.077 120.200 -0.138 0.000 2.268 475 E HA -0.079 4.270 4.350 -0.001 0.000 0.195 475 E C 1.124 177.437 176.600 -0.478 0.000 0.995 475 E CA 1.037 57.254 56.400 -0.306 0.000 0.836 475 E CB -0.057 29.404 29.700 -0.397 0.000 0.763 475 E HN 0.525 nan 8.360 nan 0.000 0.491 476 H N 0.346 119.389 119.070 -0.045 0.000 2.505 476 H HA 0.152 4.708 4.556 -0.001 0.000 0.286 476 H C 0.126 175.427 175.328 -0.046 0.000 1.072 476 H CA -0.139 55.869 56.048 -0.066 0.000 1.141 476 H CB 0.054 29.747 29.762 -0.114 0.000 1.550 476 H HN -0.008 nan 8.280 nan 0.000 0.547 477 K N 0.684 121.098 120.400 0.023 0.000 2.530 477 K HA 0.028 4.348 4.320 -0.001 0.000 0.280 477 K C 1.052 177.668 176.600 0.026 0.000 1.004 477 K CA 1.271 57.574 56.287 0.026 0.000 1.071 477 K CB 0.171 32.676 32.500 0.007 0.000 0.876 477 K HN 0.503 nan 8.250 nan 0.000 0.487 478 G N 3.288 112.109 108.800 0.035 0.000 2.234 478 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.235 478 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.235 478 G C 0.147 175.058 174.900 0.018 0.000 0.997 478 G CA 0.246 45.363 45.100 0.029 0.000 0.623 478 G HN 0.721 nan 8.290 nan 0.000 0.514 479 R N 0.919 121.430 120.500 0.020 0.000 2.522 479 R HA 0.453 4.792 4.340 -0.001 0.000 0.284 479 R C 0.157 176.461 176.300 0.008 0.000 1.032 479 R CA -0.182 55.913 56.100 -0.008 0.000 1.049 479 R CB -0.001 30.278 30.300 -0.036 0.000 0.956 479 R HN 0.309 nan 8.270 nan 0.000 0.422 480 I N 5.216 125.769 120.570 -0.028 0.000 2.325 480 I HA 0.179 4.348 4.170 -0.001 0.000 0.291 480 I C -0.508 175.685 176.117 0.127 0.000 1.019 480 I CA -0.695 60.619 61.300 0.023 0.000 1.302 480 I CB 1.690 39.635 38.000 -0.092 0.000 1.401 480 I HN 0.306 nan 8.210 nan 0.000 0.485 481 V N 7.411 127.438 119.914 0.188 0.000 2.487 481 V HA 0.417 4.537 4.120 -0.001 0.000 0.298 481 V C -0.226 176.019 176.094 0.252 0.000 1.028 481 V CA -0.657 61.791 62.300 0.246 0.000 0.860 481 V CB 2.073 34.006 31.823 0.183 0.000 0.991 481 V HN 0.392 nan 8.190 nan 0.000 0.427 482 V N 7.010 127.090 119.914 0.276 0.000 2.409 482 V HA 0.382 4.502 4.120 -0.001 0.000 0.290 482 V C -2.503 173.689 176.094 0.164 0.000 1.017 482 V CA -1.995 60.416 62.300 0.185 0.000 0.841 482 V CB 2.087 33.975 31.823 0.107 0.000 1.003 482 V HN 0.700 nan 8.190 nan 0.000 0.426 483 P HA 0.243 nan 4.420 nan 0.000 0.268 483 P C -0.552 176.825 177.300 0.128 0.000 1.205 483 P CA 0.349 63.533 63.100 0.139 0.000 0.771 483 P CB 0.873 32.639 31.700 0.109 0.000 0.858 484 V N 1.221 121.228 119.914 0.155 0.000 3.165 484 V HA 0.858 4.977 4.120 -0.001 0.000 0.309 484 V C -1.416 174.862 176.094 0.306 0.000 1.267 484 V CA -1.132 61.278 62.300 0.185 0.000 1.067 484 V CB 1.925 33.799 31.823 0.084 0.000 1.082 484 V HN 0.636 nan 8.190 nan 0.000 0.451 485 Y N -0.285 120.053 120.300 0.064 0.000 2.609 485 Y HA 0.922 5.471 4.550 -0.001 0.000 0.336 485 Y C -1.354 174.641 175.900 0.159 0.000 1.129 485 Y CA -1.296 56.830 58.100 0.044 0.000 1.040 485 Y CB 1.690 40.183 38.460 0.056 0.000 1.310 485 Y HN 1.092 nan 8.280 nan 0.000 0.460 486 Y N -1.037 119.338 120.300 0.124 0.000 2.625 486 Y HA 0.835 5.385 4.550 -0.001 0.000 0.338 486 Y C -0.949 175.072 175.900 0.200 0.000 1.123 486 Y CA -1.084 57.034 58.100 0.031 0.000 1.046 486 Y CB 1.373 39.760 38.460 -0.122 0.000 1.299 486 Y HN 0.826 nan 8.280 nan 0.000 0.464 487 T N -0.211 114.575 114.554 0.387 0.000 2.888 487 T HA 0.557 4.906 4.350 -0.001 0.000 0.284 487 T C -0.377 174.523 174.700 0.332 0.000 1.017 487 T CA -0.841 61.427 62.100 0.280 0.000 1.022 487 T CB 1.380 70.287 68.868 0.066 0.000 1.013 487 T HN 0.925 nan 8.240 nan 0.000 0.465 488 N N 0.950 119.862 118.700 0.353 0.000 2.418 488 N HA 0.214 4.954 4.740 -0.001 0.000 0.283 488 N C 0.784 176.430 175.510 0.226 0.000 1.267 488 N CA -0.819 52.467 53.050 0.394 0.000 0.975 488 N CB 0.081 38.813 38.487 0.409 0.000 1.167 488 N HN 0.755 nan 8.380 nan 0.000 0.581 489 E N -0.549 119.779 120.200 0.213 0.000 2.204 489 E HA -0.120 4.230 4.350 -0.001 0.000 0.195 489 E C 0.702 177.360 176.600 0.096 0.000 0.990 489 E CA 0.969 57.449 56.400 0.133 0.000 0.821 489 E CB -0.133 29.641 29.700 0.122 0.000 0.750 489 E HN 0.549 nan 8.360 nan 0.000 0.477 490 K N -0.417 120.044 120.400 0.101 0.000 2.444 490 K HA 0.057 4.377 4.320 -0.001 0.000 0.193 490 K C 0.974 177.626 176.600 0.086 0.000 1.024 490 K CA 0.429 56.766 56.287 0.083 0.000 1.077 490 K CB 0.616 33.160 32.500 0.074 0.000 0.833 490 K HN 0.230 nan 8.250 nan 0.000 0.517 491 G N 1.685 110.536 108.800 0.085 0.000 2.176 491 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.253 491 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.253 491 G C -0.232 174.722 174.900 0.090 0.000 0.979 491 G CA -0.039 45.094 45.100 0.056 0.000 0.641 491 G HN 0.063 nan 8.290 nan 0.000 0.530 492 K N 0.835 121.308 120.400 0.123 0.000 2.143 492 K HA 0.488 4.807 4.320 -0.001 0.000 0.272 492 K C 0.560 177.257 176.600 0.162 0.000 1.001 492 K CA -0.289 56.078 56.287 0.133 0.000 0.915 492 K CB 1.109 33.675 32.500 0.110 0.000 1.047 492 K HN 0.537 nan 8.250 nan 0.000 0.458 493 Q N 0.740 120.639 119.800 0.166 0.000 2.243 493 Q HA 0.385 4.725 4.340 -0.001 0.000 0.252 493 Q C -0.649 175.388 176.000 0.062 0.000 0.909 493 Q CA -0.314 55.599 55.803 0.183 0.000 0.922 493 Q CB 1.506 30.417 28.738 0.288 0.000 1.215 493 Q HN 0.412 nan 8.270 nan 0.000 0.427 494 S N 0.883 116.519 115.700 -0.107 0.000 2.547 494 S HA 0.407 4.877 4.470 -0.001 0.000 0.281 494 S C -0.839 173.529 174.600 -0.386 0.000 1.118 494 S CA -0.767 57.277 58.200 -0.260 0.000 0.947 494 S CB 1.881 64.897 63.200 -0.308 0.000 1.053 494 S HN 0.517 nan 8.310 nan 0.000 0.482 495 S N 1.666 117.247 115.700 -0.199 0.000 2.632 495 S HA 0.881 5.350 4.470 -0.001 0.000 0.267 495 S C 0.233 174.769 174.600 -0.107 0.000 1.276 495 S CA -0.436 57.691 58.200 -0.122 0.000 0.998 495 S CB 1.217 64.325 63.200 -0.152 0.000 0.953 495 S HN 1.034 nan 8.310 nan 0.000 0.547 496 A N 0.463 123.306 122.820 0.038 0.000 2.493 496 A HA 0.757 5.076 4.320 -0.001 0.000 0.300 496 A C -1.099 176.624 177.584 0.231 0.000 1.152 496 A CA -0.570 51.577 52.037 0.184 0.000 0.643 496 A CB 0.447 19.672 19.000 0.375 0.000 1.316 496 A HN 1.303 nan 8.150 nan 0.000 0.469 497 V N -0.868 119.263 119.914 0.362 0.000 2.769 497 V HA 0.865 4.985 4.120 -0.001 0.000 0.312 497 V C -0.208 176.073 176.094 0.311 0.000 1.061 497 V CA -0.601 61.902 62.300 0.338 0.000 0.931 497 V CB 1.269 33.339 31.823 0.413 0.000 1.010 497 V HN 1.401 nan 8.190 nan 0.000 0.433 498 I N 2.362 123.074 120.570 0.236 0.000 2.577 498 I HA 0.927 5.096 4.170 -0.001 0.000 0.305 498 I C -0.605 175.748 176.117 0.394 0.000 0.986 498 I CA -0.779 60.634 61.300 0.189 0.000 1.189 498 I CB 1.873 39.915 38.000 0.071 0.000 1.355 498 I HN 0.969 nan 8.210 nan 0.000 0.476 499 Y N 1.614 122.093 120.300 0.300 0.000 2.638 499 Y HA 0.756 5.306 4.550 -0.001 0.000 0.335 499 Y C -1.059 174.709 175.900 -0.220 0.000 1.155 499 Y CA -1.278 56.895 58.100 0.121 0.000 1.046 499 Y CB 1.130 39.597 38.460 0.012 0.000 1.303 499 Y HN 0.679 nan 8.280 nan 0.000 0.460 500 S N 0.518 115.988 115.700 -0.383 0.000 2.557 500 S HA 0.388 4.858 4.470 -0.001 0.000 0.291 500 S C -0.973 173.437 174.600 -0.317 0.000 1.116 500 S CA -0.617 57.148 58.200 -0.727 0.000 0.992 500 S CB 1.000 63.201 63.200 -1.666 0.000 1.028 500 S HN 0.766 nan 8.310 nan 0.000 0.484 501 D N 2.309 122.594 120.400 -0.191 0.000 2.349 501 D HA 0.124 4.764 4.640 -0.001 0.000 0.214 501 D C -0.135 176.094 176.300 -0.119 0.000 1.063 501 D CA 0.337 54.281 54.000 -0.093 0.000 0.847 501 D CB 0.418 41.214 40.800 -0.008 0.000 0.933 501 D HN 0.744 nan 8.370 nan 0.000 0.513 502 D N -0.982 119.302 120.400 -0.194 0.000 2.945 502 D HA 0.087 4.727 4.640 -0.001 0.000 0.366 502 D C -0.156 176.053 176.300 -0.151 0.000 1.352 502 D CA -0.740 53.175 54.000 -0.141 0.000 0.810 502 D CB 0.088 40.816 40.800 -0.120 0.000 1.170 502 D HN -0.310 nan 8.370 nan 0.000 0.461 503 S N -0.452 115.157 115.700 -0.152 0.000 3.635 503 S HA -0.034 4.436 4.470 -0.001 0.000 0.328 503 S C 1.406 175.968 174.600 -0.063 0.000 1.135 503 S CA 0.995 59.165 58.200 -0.049 0.000 0.942 503 S CB -1.614 61.601 63.200 0.025 0.000 0.930 503 S HN 1.465 nan 8.310 nan 0.000 0.512 504 G N 0.268 108.830 108.800 -0.397 0.000 2.175 504 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.244 504 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.244 504 G C 0.565 175.390 174.900 -0.125 0.000 0.982 504 G CA 1.125 45.960 45.100 -0.443 0.000 0.641 504 G HN 0.689 nan 8.290 nan 0.000 0.527 505 K N 0.023 120.329 120.400 -0.157 0.000 2.031 505 K HA 0.037 4.356 4.320 -0.001 0.000 0.205 505 K C 0.786 177.365 176.600 -0.036 0.000 1.049 505 K CA 1.392 57.663 56.287 -0.025 0.000 0.939 505 K CB -0.059 32.422 32.500 -0.030 0.000 0.717 505 K HN 0.536 nan 8.250 nan 0.000 0.438 506 N N -1.328 117.222 118.700 -0.250 0.000 2.265 506 N HA 0.303 5.043 4.740 -0.001 0.000 0.300 506 N C -1.816 173.372 175.510 -0.537 0.000 1.148 506 N CA -0.755 52.164 53.050 -0.219 0.000 0.772 506 N CB 1.329 39.726 38.487 -0.150 0.000 1.434 506 N HN 0.048 nan 8.380 nan 0.000 0.481 507 W N -0.084 121.069 121.300 -0.245 0.000 2.950 507 W HA 0.599 5.259 4.660 -0.001 0.000 0.340 507 W C -0.670 175.621 176.519 -0.379 0.000 1.139 507 W CA -0.404 56.761 57.345 -0.300 0.000 1.188 507 W CB 2.032 31.316 29.460 -0.292 0.000 1.426 507 W HN 0.148 nan 8.180 nan 0.000 0.531 508 T N 2.777 117.144 114.554 -0.311 0.000 2.893 508 T HA 0.499 4.849 4.350 -0.001 0.000 0.293 508 T C -1.225 173.188 174.700 -0.477 0.000 1.027 508 T CA -0.663 61.157 62.100 -0.467 0.000 0.988 508 T CB 1.625 70.060 68.868 -0.721 0.000 1.043 508 T HN 0.368 nan 8.240 nan 0.000 0.461 509 I N 2.230 122.640 120.570 -0.268 0.000 2.353 509 I HA 0.616 4.785 4.170 -0.001 0.000 0.293 509 I C 0.874 176.991 176.117 0.000 0.000 0.992 509 I CA -0.131 61.099 61.300 -0.115 0.000 1.268 509 I CB 0.643 38.582 38.000 -0.101 0.000 1.387 509 I HN 0.746 nan 8.210 nan 0.000 0.478 510 G N 5.435 114.355 108.800 0.200 0.000 2.588 510 G HA2 0.229 4.188 3.960 -0.001 0.000 0.281 510 G HA3 0.229 4.188 3.960 -0.001 0.000 0.281 510 G C -0.424 174.669 174.900 0.322 0.000 1.236 510 G CA -0.512 44.780 45.100 0.321 0.000 0.969 510 G HN 0.707 nan 8.290 nan 0.000 0.504 511 E N -0.618 119.781 120.200 0.330 0.000 2.408 511 E HA 0.213 4.563 4.350 -0.001 0.000 0.259 511 E C 0.327 177.230 176.600 0.505 0.000 1.110 511 E CA -0.000 56.626 56.400 0.377 0.000 0.929 511 E CB 0.778 30.667 29.700 0.315 0.000 0.971 511 E HN 0.303 nan 8.360 nan 0.000 0.438 512 S N 1.060 117.015 115.700 0.425 0.000 2.617 512 S HA 0.121 4.591 4.470 -0.001 0.000 0.269 512 S C -1.832 172.871 174.600 0.171 0.000 1.292 512 S CA -1.515 56.833 58.200 0.246 0.000 1.010 512 S CB 0.660 63.976 63.200 0.192 0.000 0.944 512 S HN 0.206 nan 8.310 nan 0.000 0.536 513 P HA -0.007 nan 4.420 nan 0.000 0.223 513 P C 0.625 177.940 177.300 0.025 0.000 1.144 513 P CA 0.772 63.816 63.100 -0.094 0.000 0.783 513 P CB 0.038 31.534 31.700 -0.341 0.000 0.771 514 N N -0.758 117.957 118.700 0.024 0.000 2.515 514 N HA -0.045 4.694 4.740 -0.001 0.000 0.185 514 N C -0.084 175.483 175.510 0.095 0.000 1.109 514 N CA 0.828 53.910 53.050 0.053 0.000 0.903 514 N CB -0.471 38.040 38.487 0.040 0.000 0.969 514 N HN 0.162 nan 8.380 nan 0.000 0.450 515 D N 1.756 122.240 120.400 0.141 0.000 2.325 515 D HA 0.115 4.754 4.640 -0.001 0.000 0.251 515 D C 0.326 176.697 176.300 0.118 0.000 1.196 515 D CA 0.011 54.095 54.000 0.139 0.000 0.866 515 D CB 0.261 41.174 40.800 0.189 0.000 1.101 515 D HN 0.042 nan 8.370 nan 0.000 0.476 516 N N 1.482 120.232 118.700 0.082 0.000 2.747 516 N HA -0.244 4.496 4.740 -0.001 0.000 0.249 516 N C 0.143 175.701 175.510 0.081 0.000 1.107 516 N CA 0.450 53.544 53.050 0.073 0.000 0.707 516 N CB -0.929 37.604 38.487 0.076 0.000 1.054 516 N HN 0.540 nan 8.380 nan 0.000 0.555 517 R N 1.683 122.229 120.500 0.077 0.000 2.491 517 R HA 0.132 4.472 4.340 -0.001 0.000 0.283 517 R C 0.304 176.640 176.300 0.060 0.000 1.072 517 R CA -0.025 56.118 56.100 0.072 0.000 1.048 517 R CB 0.642 30.978 30.300 0.059 0.000 0.983 517 R HN 0.083 nan 8.270 nan 0.000 0.450 518 K N 6.262 126.700 120.400 0.064 0.000 2.264 518 K HA 0.185 4.504 4.320 -0.001 0.000 0.277 518 K C -0.280 176.348 176.600 0.047 0.000 1.067 518 K CA -0.455 55.864 56.287 0.054 0.000 0.900 518 K CB 0.548 33.085 32.500 0.062 0.000 1.124 518 K HN 0.535 nan 8.250 nan 0.000 0.469 519 L N 2.734 123.979 121.223 0.037 0.000 2.475 519 L HA 0.043 4.382 4.340 -0.001 0.000 0.250 519 L C 1.929 178.816 176.870 0.028 0.000 1.224 519 L CA 0.054 54.912 54.840 0.030 0.000 0.821 519 L CB 0.350 42.424 42.059 0.024 0.000 1.141 519 L HN 0.802 nan 8.230 nan 0.000 0.494 520 E N 0.894 121.107 120.200 0.022 0.000 2.114 520 E HA -0.258 4.091 4.350 -0.001 0.000 0.199 520 E C 1.002 177.612 176.600 0.018 0.000 1.008 520 E CA 2.256 58.667 56.400 0.019 0.000 0.810 520 E CB 0.040 29.748 29.700 0.012 0.000 0.739 520 E HN 0.673 nan 8.360 nan 0.000 0.456 521 N N -1.559 117.151 118.700 0.016 0.000 2.235 521 N HA 0.189 4.928 4.740 -0.001 0.000 0.209 521 N C 0.351 175.872 175.510 0.017 0.000 1.122 521 N CA 0.299 53.358 53.050 0.015 0.000 0.845 521 N CB 1.390 39.884 38.487 0.012 0.000 1.004 521 N HN 0.310 nan 8.380 nan 0.000 0.499 522 G N 1.024 109.837 108.800 0.022 0.000 2.211 522 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.201 522 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.201 522 G C 0.084 174.999 174.900 0.024 0.000 0.997 522 G CA -0.561 44.554 45.100 0.024 0.000 0.652 522 G HN 0.293 nan 8.290 nan 0.000 0.500 523 K N 1.141 121.554 120.400 0.022 0.000 2.448 523 K HA 0.373 4.693 4.320 -0.001 0.000 0.278 523 K C 0.211 176.827 176.600 0.026 0.000 1.009 523 K CA -0.178 56.122 56.287 0.021 0.000 0.995 523 K CB 0.126 32.637 32.500 0.018 0.000 0.917 523 K HN 0.075 nan 8.250 nan 0.000 0.481 524 I N 6.864 127.449 120.570 0.025 0.000 2.359 524 I HA 0.282 4.451 4.170 -0.001 0.000 0.294 524 I C 0.464 176.596 176.117 0.025 0.000 0.987 524 I CA -0.682 60.635 61.300 0.029 0.000 1.225 524 I CB 0.681 38.699 38.000 0.029 0.000 1.366 524 I HN 0.622 nan 8.210 nan 0.000 0.466 525 I N 3.690 124.278 120.570 0.030 0.000 3.264 525 I HA 0.675 4.844 4.170 -0.001 0.000 0.309 525 I C -0.554 175.581 176.117 0.030 0.000 1.099 525 I CA -0.764 60.552 61.300 0.026 0.000 0.989 525 I CB 2.443 40.460 38.000 0.028 0.000 1.250 525 I HN 0.465 nan 8.210 nan 0.000 0.478 526 N N 0.389 119.103 118.700 0.023 0.000 2.331 526 N HA 0.175 4.914 4.740 -0.001 0.000 0.280 526 N C 0.267 175.798 175.510 0.036 0.000 1.155 526 N CA 0.064 53.127 53.050 0.023 0.000 0.822 526 N CB 2.406 40.877 38.487 -0.025 0.000 1.619 526 N HN 0.876 nan 8.380 nan 0.000 0.476 527 S N 2.197 117.956 115.700 0.098 0.000 2.423 527 S HA -0.124 4.345 4.470 -0.001 0.000 0.231 527 S C 1.575 176.260 174.600 0.141 0.000 1.014 527 S CA 0.983 59.300 58.200 0.195 0.000 0.965 527 S CB -0.005 63.443 63.200 0.413 0.000 0.785 527 S HN 0.688 nan 8.310 nan 0.000 0.495 528 K N 1.349 121.637 120.400 -0.187 0.000 2.155 528 K HA -0.065 4.255 4.320 -0.001 0.000 0.203 528 K C 1.868 178.342 176.600 -0.209 0.000 1.052 528 K CA 1.638 57.589 56.287 -0.561 0.000 0.948 528 K CB -0.260 31.602 32.500 -1.063 0.000 0.728 528 K HN 0.674 nan 8.250 nan 0.000 0.448 529 T N -1.292 113.192 114.554 -0.117 0.000 3.023 529 T HA 0.124 4.474 4.350 -0.001 0.000 0.253 529 T C 0.445 175.145 174.700 0.001 0.000 1.038 529 T CA -0.560 61.507 62.100 -0.056 0.000 0.962 529 T CB 0.019 68.850 68.868 -0.062 0.000 1.018 529 T HN 0.043 nan 8.240 nan 0.000 0.521 530 L N 3.959 125.199 121.223 0.028 0.000 2.601 530 L HA 0.265 4.605 4.340 -0.001 0.000 0.277 530 L C 1.017 177.918 176.870 0.051 0.000 1.219 530 L CA 0.633 55.499 54.840 0.045 0.000 0.915 530 L CB 0.508 42.607 42.059 0.066 0.000 1.160 530 L HN 0.360 nan 8.230 nan 0.000 0.494 531 S N 0.997 116.721 115.700 0.040 0.000 2.666 531 S HA 0.381 4.850 4.470 -0.001 0.000 0.239 531 S C -0.012 174.612 174.600 0.040 0.000 1.031 531 S CA -0.599 57.626 58.200 0.041 0.000 1.015 531 S CB 0.045 63.263 63.200 0.030 0.000 0.981 531 S HN 0.670 nan 8.310 nan 0.000 0.547 532 D N 1.510 121.932 120.400 0.038 0.000 2.342 532 D HA 0.366 5.005 4.640 -0.001 0.000 0.243 532 D C -0.252 176.068 176.300 0.033 0.000 1.019 532 D CA -0.449 53.570 54.000 0.031 0.000 0.864 532 D CB 1.918 42.731 40.800 0.023 0.000 1.315 532 D HN -0.114 nan 8.370 nan 0.000 0.468 533 D N 0.846 121.261 120.400 0.026 0.000 2.149 533 D HA -0.056 4.584 4.640 -0.001 0.000 0.201 533 D C 1.813 178.109 176.300 -0.007 0.000 0.972 533 D CA 0.676 54.685 54.000 0.016 0.000 0.835 533 D CB 0.072 40.875 40.800 0.005 0.000 0.966 533 D HN 0.452 nan 8.370 nan 0.000 0.476 534 A N 1.379 124.195 122.820 -0.008 0.000 1.933 534 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 534 A C -0.405 177.173 177.584 -0.010 0.000 1.175 534 A CA 1.067 53.093 52.037 -0.017 0.000 0.628 534 A CB -1.346 17.648 19.000 -0.009 0.000 0.814 534 A HN 0.207 nan 8.150 nan 0.000 0.444 535 P HA 0.084 nan 4.420 nan 0.000 0.253 535 P C -0.059 177.247 177.300 0.010 0.000 1.260 535 P CA -0.025 63.080 63.100 0.008 0.000 0.800 535 P CB 0.026 31.736 31.700 0.016 0.000 1.162 536 Q N 0.331 120.138 119.800 0.013 0.000 2.386 536 Q HA 0.211 4.550 4.340 -0.001 0.000 0.282 536 Q C -0.281 175.731 176.000 0.020 0.000 1.050 536 Q CA 0.484 56.304 55.803 0.030 0.000 0.918 536 Q CB 0.394 29.164 28.738 0.053 0.000 1.266 536 Q HN 0.192 nan 8.270 nan 0.000 0.423 537 L N 1.629 122.856 121.223 0.008 0.000 2.385 537 L HA 0.436 4.776 4.340 -0.001 0.000 0.273 537 L C 0.422 177.271 176.870 -0.035 0.000 0.990 537 L CA -0.410 54.413 54.840 -0.029 0.000 0.821 537 L CB 1.932 43.946 42.059 -0.074 0.000 1.279 537 L HN 0.856 nan 8.230 nan 0.000 0.412 538 T N -1.306 113.184 114.554 -0.108 0.000 1.654 538 T HA 0.346 4.696 4.350 -0.001 0.000 0.183 538 T C 0.240 174.593 174.700 -0.579 0.000 0.710 538 T CA -0.602 61.316 62.100 -0.303 0.000 1.182 538 T CB 0.092 68.787 68.868 -0.289 0.000 3.311 538 T HN 0.452 nan 8.240 nan 0.000 0.424 539 E N 0.796 120.468 120.200 -0.881 0.000 2.436 539 E HA 0.418 4.768 4.350 -0.001 0.000 0.262 539 E C -0.149 176.274 176.600 -0.295 0.000 1.063 539 E CA 0.015 56.042 56.400 -0.622 0.000 0.944 539 E CB 0.177 29.542 29.700 -0.559 0.000 0.950 539 E HN 0.817 nan 8.360 nan 0.000 0.444 540 C N 0.314 119.517 119.300 -0.161 0.000 3.312 540 C HA 0.555 5.015 4.460 -0.001 0.000 0.332 540 C C -1.543 173.441 174.990 -0.010 0.000 1.340 540 C CA -1.121 57.858 59.018 -0.064 0.000 1.265 540 C CB 1.620 29.325 27.740 -0.058 0.000 1.563 540 C HN 0.608 nan 8.230 nan 0.000 0.471 541 Q N 0.359 120.184 119.800 0.041 0.000 2.379 541 Q HA 0.758 5.097 4.340 -0.001 0.000 0.278 541 Q C -1.446 174.611 176.000 0.094 0.000 1.068 541 Q CA -0.487 55.344 55.803 0.047 0.000 0.816 541 Q CB 2.670 31.401 28.738 -0.012 0.000 1.387 541 Q HN 0.930 nan 8.270 nan 0.000 0.413 542 V N 1.612 121.591 119.914 0.108 0.000 2.680 542 V HA 0.813 4.932 4.120 -0.001 0.000 0.309 542 V C -0.774 175.395 176.094 0.124 0.000 1.052 542 V CA -0.560 61.843 62.300 0.172 0.000 0.908 542 V CB 1.965 33.926 31.823 0.231 0.000 1.001 542 V HN 0.608 nan 8.190 nan 0.000 0.431 543 V N 2.745 122.753 119.914 0.157 0.000 3.102 543 V HA 0.733 4.853 4.120 -0.001 0.000 0.312 543 V C -0.706 175.498 176.094 0.184 0.000 1.135 543 V CA -0.794 61.587 62.300 0.134 0.000 1.022 543 V CB 1.903 33.766 31.823 0.066 0.000 1.056 543 V HN 0.971 nan 8.190 nan 0.000 0.436 544 E N 1.984 122.268 120.200 0.140 0.000 2.183 544 E HA 0.518 4.868 4.350 -0.001 0.000 0.271 544 E C -0.856 175.782 176.600 0.064 0.000 0.919 544 E CA -0.974 55.493 56.400 0.111 0.000 0.781 544 E CB 1.615 31.368 29.700 0.089 0.000 1.140 544 E HN 0.707 nan 8.360 nan 0.000 0.402 545 M N 3.751 123.357 119.600 0.011 0.000 2.267 545 M HA 0.225 4.704 4.480 -0.001 0.000 0.303 545 M C -1.762 174.470 176.300 -0.113 0.000 1.164 545 M CA -2.375 52.818 55.300 -0.177 0.000 1.060 545 M CB -0.246 32.120 32.600 -0.391 0.000 1.455 545 M HN 0.354 nan 8.290 nan 0.000 0.483 546 P HA -0.127 nan 4.420 nan 0.000 0.219 546 P C 0.682 178.001 177.300 0.030 0.000 1.146 546 P CA 1.290 64.367 63.100 -0.038 0.000 0.808 546 P CB -0.027 31.655 31.700 -0.029 0.000 0.779 547 N N -1.549 117.198 118.700 0.078 0.000 2.336 547 N HA 0.071 4.810 4.740 -0.001 0.000 0.189 547 N C 1.217 176.786 175.510 0.098 0.000 1.113 547 N CA 0.824 53.941 53.050 0.112 0.000 0.858 547 N CB -0.448 38.147 38.487 0.181 0.000 0.970 547 N HN 0.182 nan 8.380 nan 0.000 0.471 548 G N -0.036 108.814 108.800 0.083 0.000 2.213 548 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.226 548 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.226 548 G C -0.194 174.767 174.900 0.101 0.000 0.992 548 G CA 0.128 45.278 45.100 0.084 0.000 0.632 548 G HN 0.616 nan 8.290 nan 0.000 0.511 549 Q N 0.627 120.514 119.800 0.145 0.000 2.349 549 Q HA 0.459 4.799 4.340 -0.001 0.000 0.287 549 Q C 0.263 176.337 176.000 0.123 0.000 1.044 549 Q CA 0.111 56.012 55.803 0.164 0.000 0.918 549 Q CB 0.223 29.146 28.738 0.308 0.000 1.242 549 Q HN 0.493 nan 8.270 nan 0.000 0.405 550 L N 3.604 124.873 121.223 0.078 0.000 2.334 550 L HA 0.503 4.843 4.340 -0.001 0.000 0.275 550 L C -0.206 176.858 176.870 0.323 0.000 1.036 550 L CA -0.838 54.103 54.840 0.168 0.000 0.807 550 L CB 1.348 43.477 42.059 0.116 0.000 1.231 550 L HN 0.506 nan 8.230 nan 0.000 0.438 551 K N 3.365 124.016 120.400 0.418 0.000 2.413 551 K HA 0.468 4.788 4.320 -0.001 0.000 0.257 551 K C -1.270 175.643 176.600 0.522 0.000 0.946 551 K CA -0.736 55.862 56.287 0.518 0.000 0.823 551 K CB 2.591 35.489 32.500 0.664 0.000 1.109 551 K HN 0.283 nan 8.250 nan 0.000 0.427 552 L N 4.277 125.724 121.223 0.375 0.000 2.276 552 L HA 0.425 4.764 4.340 -0.001 0.000 0.286 552 L C -1.217 175.778 176.870 0.208 0.000 1.024 552 L CA -0.366 54.573 54.840 0.166 0.000 0.826 552 L CB 0.153 41.995 42.059 -0.362 0.000 1.211 552 L HN 0.313 nan 8.230 nan 0.000 0.422 553 F N 5.888 125.849 119.950 0.018 0.000 2.411 553 F HA 0.547 5.074 4.527 -0.001 0.000 0.350 553 F C 0.232 176.019 175.800 -0.022 0.000 1.114 553 F CA -0.287 57.732 58.000 0.030 0.000 1.135 553 F CB 0.998 40.057 39.000 0.099 0.000 1.120 553 F HN 0.344 nan 8.300 nan 0.000 0.495 554 M N 3.677 123.320 119.600 0.071 0.000 2.327 554 M HA 0.386 4.866 4.480 -0.001 0.000 0.298 554 M C -0.147 176.140 176.300 -0.022 0.000 1.065 554 M CA -0.799 54.490 55.300 -0.019 0.000 0.916 554 M CB 2.667 35.220 32.600 -0.077 0.000 1.630 554 M HN 0.468 nan 8.290 nan 0.000 0.442 555 R N 2.770 123.224 120.500 -0.076 0.000 2.570 555 R HA 0.230 4.570 4.340 -0.001 0.000 0.277 555 R C -0.761 175.548 176.300 0.014 0.000 1.039 555 R CA 0.700 56.757 56.100 -0.070 0.000 1.065 555 R CB 0.341 30.503 30.300 -0.229 0.000 0.964 555 R HN 0.978 nan 8.270 nan 0.000 0.428 556 N N 1.609 120.382 118.700 0.121 0.000 3.308 556 N HA 0.134 4.874 4.740 -0.001 0.000 0.276 556 N C -0.823 174.734 175.510 0.079 0.000 1.533 556 N CA -0.920 52.190 53.050 0.101 0.000 0.878 556 N CB 0.710 39.214 38.487 0.028 0.000 1.566 556 N HN 0.413 nan 8.380 nan 0.000 0.546 557 L N 0.343 121.539 121.223 -0.045 0.000 2.769 557 L HA 0.291 4.630 4.340 -0.001 0.000 0.240 557 L C 1.413 178.236 176.870 -0.077 0.000 1.163 557 L CA 0.105 54.852 54.840 -0.155 0.000 0.962 557 L CB 0.088 42.009 42.059 -0.231 0.000 1.258 557 L HN 0.805 nan 8.230 nan 0.000 0.513 558 S N -1.078 114.612 115.700 -0.017 0.000 2.527 558 S HA 0.074 4.543 4.470 -0.001 0.000 0.222 558 S C 1.665 176.272 174.600 0.012 0.000 0.985 558 S CA 0.688 58.907 58.200 0.032 0.000 0.921 558 S CB 0.318 63.573 63.200 0.092 0.000 0.772 558 S HN 0.514 nan 8.310 nan 0.000 0.529 559 G N -0.478 108.263 108.800 -0.099 0.000 2.217 559 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.246 559 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.246 559 G C -0.122 174.431 174.900 -0.578 0.000 0.990 559 G CA 0.396 45.299 45.100 -0.329 0.000 0.627 559 G HN 0.584 nan 8.290 nan 0.000 0.522 560 Y N -1.075 119.209 120.300 -0.027 0.000 2.576 560 Y HA 0.694 5.243 4.550 -0.001 0.000 0.346 560 Y C 0.345 176.212 175.900 -0.055 0.000 1.018 560 Y CA -1.256 56.815 58.100 -0.048 0.000 1.050 560 Y CB 1.203 39.632 38.460 -0.051 0.000 1.280 560 Y HN 0.236 nan 8.280 nan 0.000 0.474 561 L N 2.767 124.039 121.223 0.081 0.000 2.543 561 L HA 0.117 4.457 4.340 -0.001 0.000 0.285 561 L C -0.814 176.038 176.870 -0.029 0.000 1.236 561 L CA 0.323 55.151 54.840 -0.020 0.000 0.871 561 L CB -0.180 41.781 42.059 -0.164 0.000 1.121 561 L HN 0.596 nan 8.230 nan 0.000 0.501 562 N N 5.105 123.773 118.700 -0.054 0.000 2.314 562 N HA 0.629 5.369 4.740 -0.001 0.000 0.304 562 N C -1.213 174.209 175.510 -0.145 0.000 1.073 562 N CA -0.252 52.756 53.050 -0.070 0.000 0.822 562 N CB 1.734 40.199 38.487 -0.037 0.000 1.280 562 N HN 0.519 nan 8.380 nan 0.000 0.489 563 I N 0.921 121.409 120.570 -0.137 0.000 2.478 563 I HA 0.578 4.747 4.170 -0.001 0.000 0.287 563 I C -0.397 175.708 176.117 -0.020 0.000 1.042 563 I CA -0.929 60.275 61.300 -0.160 0.000 1.067 563 I CB 1.856 39.715 38.000 -0.236 0.000 1.233 563 I HN 0.420 nan 8.210 nan 0.000 0.431 564 A N 4.094 126.907 122.820 -0.011 0.000 2.311 564 A HA 0.913 5.233 4.320 -0.001 0.000 0.334 564 A C -0.348 177.420 177.584 0.307 0.000 1.139 564 A CA -0.443 51.632 52.037 0.063 0.000 0.830 564 A CB 1.296 20.169 19.000 -0.212 0.000 1.234 564 A HN 0.610 nan 8.150 nan 0.000 0.483 565 T N 1.114 115.898 114.554 0.383 0.000 2.824 565 T HA 0.572 4.922 4.350 -0.001 0.000 0.282 565 T C -0.459 174.199 174.700 -0.070 0.000 0.993 565 T CA -0.315 61.912 62.100 0.213 0.000 0.967 565 T CB 1.339 70.211 68.868 0.008 0.000 0.960 565 T HN 0.738 nan 8.240 nan 0.000 0.441 566 S N 1.602 117.075 115.700 -0.378 0.000 2.502 566 S HA 0.554 5.024 4.470 -0.001 0.000 0.304 566 S C -0.179 174.054 174.600 -0.612 0.000 1.097 566 S CA -0.740 56.938 58.200 -0.870 0.000 1.045 566 S CB 0.277 62.583 63.200 -1.490 0.000 1.019 566 S HN 0.505 nan 8.310 nan 0.000 0.481 567 F N 2.127 121.934 119.950 -0.238 0.000 2.776 567 F HA 0.243 4.770 4.527 -0.001 0.000 0.300 567 F C 1.198 176.926 175.800 -0.119 0.000 1.116 567 F CA -0.339 57.575 58.000 -0.143 0.000 1.375 567 F CB 0.131 39.047 39.000 -0.138 0.000 1.109 567 F HN 0.594 nan 8.300 nan 0.000 0.585 568 D N -1.729 118.615 120.400 -0.094 0.000 2.804 568 D HA 0.289 4.929 4.640 -0.001 0.000 0.308 568 D C 1.337 177.369 176.300 -0.447 0.000 1.371 568 D CA -0.121 53.818 54.000 -0.101 0.000 0.823 568 D CB -0.072 40.680 40.800 -0.081 0.000 1.126 568 D HN 0.167 nan 8.370 nan 0.000 0.467 569 G N -0.279 108.275 108.800 -0.411 0.000 2.160 569 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.251 569 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.251 569 G C 1.163 175.675 174.900 -0.647 0.000 1.008 569 G CA 0.401 45.149 45.100 -0.587 0.000 0.724 569 G HN 1.493 nan 8.290 nan 0.000 0.514 570 G N -1.805 106.609 108.800 -0.643 0.000 2.176 570 G HA2 0.126 4.086 3.960 -0.001 0.000 0.232 570 G HA3 0.126 4.086 3.960 -0.001 0.000 0.232 570 G C 1.525 176.209 174.900 -0.359 0.000 0.986 570 G CA 1.192 45.959 45.100 -0.555 0.000 0.643 570 G HN 2.015 nan 8.290 nan 0.000 0.522 571 A N -0.560 122.017 122.820 -0.404 0.000 1.930 571 A HA 0.470 4.790 4.320 -0.001 0.000 0.217 571 A C 1.656 179.179 177.584 -0.102 0.000 1.175 571 A CA 2.704 54.676 52.037 -0.108 0.000 0.627 571 A CB -0.251 18.682 19.000 -0.113 0.000 0.815 571 A HN 2.025 nan 8.150 nan 0.000 0.443 572 T N -6.048 108.309 114.554 -0.327 0.000 2.841 572 T HA 0.566 4.915 4.350 -0.001 0.000 0.296 572 T C -1.317 172.993 174.700 -0.649 0.000 1.166 572 T CA -0.841 61.116 62.100 -0.237 0.000 1.007 572 T CB 1.065 69.898 68.868 -0.058 0.000 1.253 572 T HN 0.345 nan 8.240 nan 0.000 0.511 573 W N 0.108 121.396 121.300 -0.021 0.000 2.864 573 W HA 0.566 5.226 4.660 -0.001 0.000 0.343 573 W C -0.306 176.160 176.519 -0.088 0.000 1.109 573 W CA -0.566 56.724 57.345 -0.092 0.000 1.192 573 W CB 1.181 30.620 29.460 -0.035 0.000 1.426 573 W HN 0.934 nan 8.180 nan 0.000 0.529 574 D N 1.291 121.686 120.400 -0.007 0.000 2.423 574 D HA -0.070 4.569 4.640 -0.001 0.000 0.238 574 D C 1.474 177.858 176.300 0.139 0.000 1.142 574 D CA 0.479 54.498 54.000 0.032 0.000 0.884 574 D CB 1.096 41.844 40.800 -0.088 0.000 1.199 574 D HN 0.627 nan 8.370 nan 0.000 0.438 575 E N 0.587 120.872 120.200 0.143 0.000 2.268 575 E HA -0.100 4.250 4.350 -0.001 0.000 0.195 575 E C -0.064 176.610 176.600 0.122 0.000 0.995 575 E CA 0.575 57.052 56.400 0.129 0.000 0.836 575 E CB -0.117 29.651 29.700 0.113 0.000 0.763 575 E HN 0.226 nan 8.360 nan 0.000 0.491 576 T N 1.865 116.508 114.554 0.147 0.000 2.744 576 T HA 0.341 4.691 4.350 -0.001 0.000 0.291 576 T C -0.580 174.191 174.700 0.118 0.000 0.957 576 T CA -0.610 61.567 62.100 0.129 0.000 1.002 576 T CB 1.814 70.775 68.868 0.155 0.000 0.919 576 T HN -0.065 nan 8.240 nan 0.000 0.468 577 V N 4.311 124.270 119.914 0.075 0.000 2.383 577 V HA 0.248 4.367 4.120 -0.001 0.000 0.275 577 V C 0.634 176.751 176.094 0.039 0.000 1.036 577 V CA -0.755 61.572 62.300 0.046 0.000 0.889 577 V CB 1.071 32.900 31.823 0.011 0.000 0.985 577 V HN 0.839 nan 8.190 nan 0.000 0.459 578 E N 4.868 125.093 120.200 0.041 0.000 2.338 578 E HA 0.192 4.542 4.350 -0.001 0.000 0.272 578 E C -0.252 176.347 176.600 -0.002 0.000 1.029 578 E CA -0.509 55.908 56.400 0.028 0.000 0.872 578 E CB 0.744 30.473 29.700 0.048 0.000 1.015 578 E HN 0.600 nan 8.360 nan 0.000 0.417 579 K N 4.205 124.600 120.400 -0.008 0.000 2.316 579 K HA 0.095 4.414 4.320 -0.001 0.000 0.267 579 K C -1.104 175.470 176.600 -0.043 0.000 1.025 579 K CA -0.634 55.642 56.287 -0.018 0.000 0.896 579 K CB 0.893 33.382 32.500 -0.017 0.000 1.124 579 K HN 0.380 nan 8.250 nan 0.000 0.451 580 D N 3.745 124.126 120.400 -0.031 0.000 2.456 580 D HA 0.012 4.652 4.640 -0.001 0.000 0.219 580 D C 0.738 176.996 176.300 -0.069 0.000 1.126 580 D CA -0.206 53.784 54.000 -0.018 0.000 0.890 580 D CB 1.241 42.066 40.800 0.042 0.000 1.025 580 D HN 0.673 nan 8.370 nan 0.000 0.511 581 T N 0.421 114.853 114.554 -0.204 0.000 3.163 581 T HA -0.023 4.326 4.350 -0.001 0.000 0.260 581 T C 1.029 175.632 174.700 -0.162 0.000 1.156 581 T CA 0.128 61.935 62.100 -0.489 0.000 1.072 581 T CB -0.010 68.459 68.868 -0.665 0.000 0.937 581 T HN 0.204 nan 8.240 nan 0.000 0.528 582 N N 1.023 119.702 118.700 -0.034 0.000 2.461 582 N HA 0.094 4.834 4.740 -0.001 0.000 0.188 582 N C -0.349 175.118 175.510 -0.070 0.000 1.134 582 N CA 0.220 53.278 53.050 0.013 0.000 0.878 582 N CB 0.669 39.231 38.487 0.126 0.000 0.972 582 N HN 0.335 nan 8.380 nan 0.000 0.456 583 V N 2.269 122.132 119.914 -0.086 0.000 2.398 583 V HA 0.285 4.404 4.120 -0.001 0.000 0.282 583 V C 0.180 176.265 176.094 -0.016 0.000 1.014 583 V CA -0.699 61.458 62.300 -0.239 0.000 0.838 583 V CB 1.995 33.429 31.823 -0.647 0.000 1.018 583 V HN 0.028 nan 8.190 nan 0.000 0.432 584 L N 3.648 124.858 121.223 -0.022 0.000 2.483 584 L HA 0.333 4.673 4.340 -0.001 0.000 0.276 584 L C 0.569 177.387 176.870 -0.086 0.000 1.213 584 L CA 0.539 55.311 54.840 -0.114 0.000 0.843 584 L CB 0.423 42.403 42.059 -0.132 0.000 1.107 584 L HN 0.567 nan 8.230 nan 0.000 0.487 585 E N 4.944 125.066 120.200 -0.129 0.000 2.502 585 E HA 0.231 4.581 4.350 -0.001 0.000 0.261 585 E C -2.296 174.269 176.600 -0.059 0.000 0.974 585 E CA -1.743 54.629 56.400 -0.047 0.000 0.795 585 E CB 1.663 31.360 29.700 -0.005 0.000 1.385 585 E HN 0.227 nan 8.360 nan 0.000 0.400 586 P HA 0.043 nan 4.420 nan 0.000 0.255 586 P C -0.399 176.956 177.300 0.093 0.000 1.357 586 P CA -0.250 62.843 63.100 -0.011 0.000 0.839 586 P CB -0.453 31.233 31.700 -0.022 0.000 1.356 587 Y N -1.645 118.607 120.300 -0.079 0.000 3.038 587 Y HA -0.190 4.360 4.550 -0.001 0.000 0.140 587 Y C -1.059 174.799 175.900 -0.071 0.000 2.014 587 Y CA -0.560 57.495 58.100 -0.074 0.000 1.080 587 Y CB -1.905 36.522 38.460 -0.054 0.000 1.603 587 Y HN 0.330 nan 8.280 nan 0.000 0.364 588 C N 3.642 122.817 119.300 -0.208 0.000 3.170 588 C HA 0.550 5.010 4.460 -0.001 0.000 0.319 588 C C -0.016 174.722 174.990 -0.420 0.000 1.260 588 C CA -0.637 58.218 59.018 -0.271 0.000 1.374 588 C CB 1.495 29.159 27.740 -0.127 0.000 1.739 588 C HN 0.685 nan 8.230 nan 0.000 0.479 589 Q N 1.922 121.252 119.800 -0.784 0.000 2.428 589 Q HA 0.367 4.706 4.340 -0.001 0.000 0.276 589 Q C -1.032 174.669 176.000 -0.498 0.000 1.059 589 Q CA 0.634 55.934 55.803 -0.839 0.000 0.923 589 Q CB 0.803 28.546 28.738 -1.658 0.000 1.283 589 Q HN 0.722 nan 8.270 nan 0.000 0.447 590 L N -0.479 120.522 121.223 -0.370 0.000 2.327 590 L HA 0.748 5.088 4.340 -0.001 0.000 0.258 590 L C -0.632 176.045 176.870 -0.322 0.000 1.024 590 L CA -0.824 53.806 54.840 -0.350 0.000 0.825 590 L CB 1.870 43.761 42.059 -0.279 0.000 1.386 590 L HN 0.415 nan 8.230 nan 0.000 0.417 591 S N 0.267 115.717 115.700 -0.417 0.000 2.500 591 S HA 0.890 5.360 4.470 -0.001 0.000 0.301 591 S C -1.353 173.034 174.600 -0.356 0.000 1.092 591 S CA -0.460 57.572 58.200 -0.279 0.000 1.030 591 S CB 1.664 64.769 63.200 -0.158 0.000 1.031 591 S HN 0.987 nan 8.310 nan 0.000 0.483 592 V N 6.512 126.299 119.914 -0.211 0.000 2.888 592 V HA 0.784 4.903 4.120 -0.001 0.000 0.309 592 V C -1.269 174.764 176.094 -0.101 0.000 1.114 592 V CA -0.792 61.393 62.300 -0.192 0.000 0.940 592 V CB 1.755 33.297 31.823 -0.468 0.000 1.021 592 V HN 0.932 nan 8.190 nan 0.000 0.426 593 I N 2.190 122.748 120.570 -0.020 0.000 2.865 593 I HA 0.650 4.820 4.170 -0.001 0.000 0.302 593 I C -0.458 175.712 176.117 0.088 0.000 1.140 593 I CA -0.958 60.371 61.300 0.047 0.000 1.021 593 I CB 2.372 40.424 38.000 0.087 0.000 1.233 593 I HN 0.554 nan 8.210 nan 0.000 0.427 594 N N 2.136 120.898 118.700 0.103 0.000 2.453 594 N HA 0.240 4.979 4.740 -0.001 0.000 0.253 594 N C -1.486 174.139 175.510 0.191 0.000 1.252 594 N CA 0.132 53.263 53.050 0.134 0.000 0.917 594 N CB 0.418 38.965 38.487 0.099 0.000 1.117 594 N HN 0.563 nan 8.380 nan 0.000 0.442 595 Y N 0.208 120.543 120.300 0.058 0.000 2.429 595 Y HA 0.267 4.816 4.550 -0.001 0.000 0.342 595 Y C 1.072 176.996 175.900 0.039 0.000 1.004 595 Y CA -0.950 57.180 58.100 0.050 0.000 1.075 595 Y CB 1.313 39.811 38.460 0.063 0.000 1.214 595 Y HN 0.660 nan 8.280 nan 0.000 0.455 596 S N 2.322 117.653 115.700 -0.616 0.000 2.496 596 S HA 0.131 4.600 4.470 -0.001 0.000 0.224 596 S C 0.007 174.424 174.600 -0.305 0.000 0.996 596 S CA 0.255 58.237 58.200 -0.364 0.000 0.927 596 S CB -0.134 62.874 63.200 -0.320 0.000 0.774 596 S HN 0.737 nan 8.310 nan 0.000 0.524 597 Q N 0.813 120.357 119.800 -0.426 0.000 2.342 597 Q HA 0.461 4.800 4.340 -0.001 0.000 0.267 597 Q C -1.002 175.064 176.000 0.110 0.000 1.038 597 Q CA -0.813 54.926 55.803 -0.106 0.000 0.832 597 Q CB 1.825 30.521 28.738 -0.070 0.000 1.323 597 Q HN 0.208 nan 8.270 nan 0.000 0.448 598 K N 0.733 121.188 120.400 0.091 0.000 2.319 598 K HA 0.281 4.600 4.320 -0.001 0.000 0.265 598 K C -0.721 175.969 176.600 0.151 0.000 1.000 598 K CA -0.098 56.259 56.287 0.117 0.000 0.943 598 K CB 0.676 33.218 32.500 0.070 0.000 0.950 598 K HN 0.249 nan 8.250 nan 0.000 0.485 599 V N 2.920 122.920 119.914 0.142 0.000 2.444 599 V HA 0.050 4.170 4.120 -0.001 0.000 0.294 599 V C -0.652 175.512 176.094 0.117 0.000 1.022 599 V CA -0.634 61.744 62.300 0.129 0.000 0.850 599 V CB 1.467 33.370 31.823 0.133 0.000 0.992 599 V HN 0.851 nan 8.190 nan 0.000 0.426 600 D N 4.055 124.518 120.400 0.106 0.000 2.751 600 D HA -0.189 4.451 4.640 -0.001 0.000 0.233 600 D C 1.322 177.661 176.300 0.064 0.000 1.149 600 D CA 1.817 55.874 54.000 0.094 0.000 0.682 600 D CB -1.164 39.712 40.800 0.127 0.000 1.068 600 D HN 1.479 nan 8.370 nan 0.000 0.429 601 G N -1.384 107.450 108.800 0.058 0.000 2.162 601 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.260 601 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.260 601 G C 0.211 175.135 174.900 0.040 0.000 0.976 601 G CA 0.730 45.856 45.100 0.043 0.000 0.655 601 G HN 0.385 nan 8.290 nan 0.000 0.533 602 K N 0.817 121.247 120.400 0.049 0.000 2.375 602 K HA 0.408 4.727 4.320 -0.001 0.000 0.249 602 K C -0.470 176.162 176.600 0.053 0.000 0.942 602 K CA -0.915 55.394 56.287 0.038 0.000 0.806 602 K CB 1.467 33.981 32.500 0.022 0.000 1.227 602 K HN 0.140 nan 8.250 nan 0.000 0.430 603 D N 1.141 121.562 120.400 0.035 0.000 2.423 603 D HA 0.246 4.886 4.640 -0.001 0.000 0.238 603 D C -0.246 176.094 176.300 0.067 0.000 1.142 603 D CA 0.509 54.536 54.000 0.045 0.000 0.884 603 D CB 0.948 41.750 40.800 0.003 0.000 1.199 603 D HN 0.522 nan 8.370 nan 0.000 0.438 604 A N 1.023 123.922 122.820 0.131 0.000 2.556 604 A HA 0.641 4.960 4.320 -0.001 0.000 0.294 604 A C -0.559 177.153 177.584 0.213 0.000 1.091 604 A CA -0.733 51.401 52.037 0.162 0.000 0.704 604 A CB 1.678 20.785 19.000 0.178 0.000 1.300 604 A HN 0.370 nan 8.150 nan 0.000 0.406 605 V N -0.891 119.151 119.914 0.215 0.000 2.960 605 V HA 0.840 4.960 4.120 -0.001 0.000 0.315 605 V C -0.784 175.441 176.094 0.218 0.000 1.087 605 V CA -0.964 61.466 62.300 0.215 0.000 0.982 605 V CB 1.704 33.642 31.823 0.192 0.000 1.039 605 V HN 0.681 nan 8.190 nan 0.000 0.437 606 I N 2.829 123.515 120.570 0.193 0.000 2.441 606 I HA 0.595 4.764 4.170 -0.001 0.000 0.295 606 I C -0.727 175.527 176.117 0.230 0.000 0.994 606 I CA -0.315 61.096 61.300 0.186 0.000 1.144 606 I CB 1.401 39.454 38.000 0.089 0.000 1.314 606 I HN 0.860 nan 8.210 nan 0.000 0.445 607 F N 4.261 124.266 119.950 0.092 0.000 2.565 607 F HA 0.632 5.158 4.527 -0.001 0.000 0.313 607 F C -0.497 175.288 175.800 -0.025 0.000 1.091 607 F CA -0.358 57.644 58.000 0.002 0.000 0.915 607 F CB 1.942 40.913 39.000 -0.049 0.000 1.208 607 F HN 0.441 nan 8.300 nan 0.000 0.453 608 S N 5.606 120.898 115.700 -0.680 0.000 2.571 608 S HA 0.742 5.212 4.470 -0.001 0.000 0.284 608 S C -1.644 172.597 174.600 -0.597 0.000 1.128 608 S CA -0.452 57.511 58.200 -0.395 0.000 0.970 608 S CB 1.110 64.237 63.200 -0.122 0.000 1.039 608 S HN 1.064 nan 8.310 nan 0.000 0.485 609 N N 2.675 121.236 118.700 -0.233 0.000 3.261 609 N HA 0.482 5.222 4.740 -0.001 0.000 0.248 609 N C -3.662 171.877 175.510 0.048 0.000 1.498 609 N CA -1.333 51.681 53.050 -0.060 0.000 0.884 609 N CB 0.684 39.079 38.487 -0.154 0.000 1.428 609 N HN 0.325 nan 8.380 nan 0.000 0.517 610 P HA 0.223 nan 4.420 nan 0.000 0.287 610 P C -0.683 176.591 177.300 -0.042 0.000 1.307 610 P CA -0.100 63.008 63.100 0.014 0.000 0.777 610 P CB -0.090 31.639 31.700 0.048 0.000 0.883 611 N N 3.017 121.663 118.700 -0.089 0.000 2.968 611 N HA 0.418 5.158 4.740 -0.001 0.000 0.271 611 N C -0.859 174.609 175.510 -0.070 0.000 1.174 611 N CA -0.097 52.910 53.050 -0.072 0.000 1.096 611 N CB -0.678 37.759 38.487 -0.083 0.000 1.403 611 N HN 0.406 nan 8.380 nan 0.000 0.522 612 A N 1.779 124.559 122.820 -0.066 0.000 2.467 612 A HA 0.462 4.782 4.320 -0.001 0.000 0.301 612 A C 0.067 177.606 177.584 -0.075 0.000 1.126 612 A CA -0.711 51.288 52.037 -0.063 0.000 0.632 612 A CB 0.785 19.754 19.000 -0.051 0.000 1.331 612 A HN 0.404 nan 8.150 nan 0.000 0.482 613 R N 0.116 120.576 120.500 -0.067 0.000 2.356 613 R HA 0.225 4.565 4.340 -0.001 0.000 0.234 613 R C 0.258 176.536 176.300 -0.036 0.000 0.929 613 R CA 0.935 56.994 56.100 -0.069 0.000 1.084 613 R CB 0.009 30.266 30.300 -0.071 0.000 1.105 613 R HN 0.759 nan 8.270 nan 0.000 0.515 614 S N -0.661 115.022 115.700 -0.028 0.000 2.720 614 S HA 0.404 4.873 4.470 -0.001 0.000 0.287 614 S C -0.402 174.177 174.600 -0.035 0.000 1.168 614 S CA -1.122 57.070 58.200 -0.013 0.000 0.832 614 S CB 1.690 64.891 63.200 0.003 0.000 1.166 614 S HN 0.038 nan 8.310 nan 0.000 0.493 615 R N 1.608 122.073 120.500 -0.057 0.000 2.891 615 R HA 0.486 4.825 4.340 -0.001 0.000 0.248 615 R C -0.224 175.954 176.300 -0.203 0.000 1.439 615 R CA 0.036 56.041 56.100 -0.159 0.000 1.288 615 R CB -0.199 29.948 30.300 -0.256 0.000 1.212 615 R HN 0.800 nan 8.270 nan 0.000 0.605 616 S N 0.009 115.656 115.700 -0.088 0.000 2.643 616 S HA 0.264 4.734 4.470 -0.001 0.000 0.270 616 S C -0.334 174.222 174.600 -0.073 0.000 1.166 616 S CA -1.087 57.083 58.200 -0.050 0.000 0.815 616 S CB 1.198 64.388 63.200 -0.017 0.000 1.139 616 S HN 0.479 nan 8.310 nan 0.000 0.472 617 N N -0.166 118.478 118.700 -0.093 0.000 2.727 617 N HA -0.103 4.637 4.740 -0.001 0.000 0.251 617 N C 0.076 175.405 175.510 -0.301 0.000 1.040 617 N CA 0.997 53.959 53.050 -0.148 0.000 0.712 617 N CB -1.307 37.120 38.487 -0.099 0.000 0.912 617 N HN 1.303 nan 8.380 nan 0.000 0.545 618 G N 0.862 109.329 108.800 -0.555 0.000 2.334 618 G HA2 0.403 4.362 3.960 -0.001 0.000 0.261 618 G HA3 0.403 4.362 3.960 -0.001 0.000 0.261 618 G C -0.244 174.152 174.900 -0.841 0.000 1.257 618 G CA 0.477 44.762 45.100 -1.359 0.000 0.935 618 G HN 0.313 nan 8.290 nan 0.000 0.480 619 T N 1.606 115.813 114.554 -0.579 0.000 2.881 619 T HA 0.423 4.773 4.350 -0.001 0.000 0.290 619 T C -0.286 174.320 174.700 -0.157 0.000 1.000 619 T CA -0.381 61.554 62.100 -0.275 0.000 0.978 619 T CB 1.944 70.715 68.868 -0.161 0.000 0.997 619 T HN 0.322 nan 8.240 nan 0.000 0.443 620 V N 4.447 124.311 119.914 -0.084 0.000 2.435 620 V HA 0.579 4.699 4.120 -0.001 0.000 0.290 620 V C 0.059 176.196 176.094 0.072 0.000 1.030 620 V CA -0.795 61.510 62.300 0.008 0.000 0.881 620 V CB 1.451 33.281 31.823 0.013 0.000 0.983 620 V HN 0.720 nan 8.190 nan 0.000 0.445 621 R N 4.436 125.041 120.500 0.175 0.000 2.803 621 R HA 0.719 5.058 4.340 -0.001 0.000 0.276 621 R C -1.302 175.204 176.300 0.344 0.000 0.978 621 R CA -0.822 55.436 56.100 0.263 0.000 0.939 621 R CB 2.504 32.967 30.300 0.273 0.000 1.179 621 R HN 0.557 nan 8.270 nan 0.000 0.472 622 I N 1.108 121.894 120.570 0.360 0.000 2.330 622 I HA 0.341 4.511 4.170 -0.001 0.000 0.289 622 I C 0.360 176.678 176.117 0.334 0.000 1.001 622 I CA -0.538 60.949 61.300 0.313 0.000 1.193 622 I CB 1.974 40.120 38.000 0.243 0.000 1.345 622 I HN 0.689 nan 8.210 nan 0.000 0.461 623 G N 7.458 116.376 108.800 0.197 0.000 2.370 623 G HA2 0.631 4.590 3.960 -0.001 0.000 0.317 623 G HA3 0.631 4.590 3.960 -0.001 0.000 0.317 623 G C -0.570 174.272 174.900 -0.096 0.000 1.162 623 G CA -0.528 44.379 45.100 -0.322 0.000 0.922 623 G HN 0.442 nan 8.290 nan 0.000 0.454 624 L N 2.988 124.133 121.223 -0.130 0.000 2.276 624 L HA 0.385 4.724 4.340 -0.001 0.000 0.286 624 L C 0.236 177.019 176.870 -0.144 0.000 1.061 624 L CA -0.630 54.171 54.840 -0.065 0.000 0.807 624 L CB 1.480 43.511 42.059 -0.046 0.000 1.177 624 L HN 0.334 nan 8.230 nan 0.000 0.429 625 I N 4.059 124.548 120.570 -0.135 0.000 2.416 625 I HA 0.121 4.291 4.170 -0.001 0.000 0.288 625 I C 0.095 176.122 176.117 -0.149 0.000 1.051 625 I CA 0.164 61.296 61.300 -0.281 0.000 1.375 625 I CB 0.298 38.134 38.000 -0.274 0.000 1.407 625 I HN 0.617 nan 8.210 nan 0.000 0.516 626 N N 6.215 124.828 118.700 -0.145 0.000 2.296 626 N HA 0.188 4.928 4.740 -0.001 0.000 0.294 626 N C -1.043 174.486 175.510 0.033 0.000 1.033 626 N CA -0.652 52.372 53.050 -0.043 0.000 0.839 626 N CB 2.415 40.855 38.487 -0.078 0.000 1.395 626 N HN 0.583 nan 8.380 nan 0.000 0.479 627 Q N 1.468 121.301 119.800 0.056 0.000 2.296 627 Q HA 0.198 4.538 4.340 -0.001 0.000 0.262 627 Q C 0.739 176.670 176.000 -0.114 0.000 0.981 627 Q CA -0.276 55.468 55.803 -0.098 0.000 0.905 627 Q CB 0.762 29.404 28.738 -0.161 0.000 1.186 627 Q HN 0.567 nan 8.270 nan 0.000 0.399 628 V N 0.802 120.625 119.914 -0.150 0.000 3.578 628 V HA 0.627 4.746 4.120 -0.001 0.000 0.290 628 V C 0.541 176.550 176.094 -0.141 0.000 1.376 628 V CA 0.621 62.846 62.300 -0.125 0.000 1.083 628 V CB -0.072 31.685 31.823 -0.110 0.000 0.911 628 V HN 0.858 nan 8.190 nan 0.000 0.433 629 G N 0.590 109.285 108.800 -0.175 0.000 2.373 629 G HA2 0.425 4.384 3.960 -0.001 0.000 0.250 629 G HA3 0.425 4.384 3.960 -0.001 0.000 0.250 629 G C -0.486 174.294 174.900 -0.200 0.000 1.304 629 G CA 0.310 45.311 45.100 -0.165 0.000 0.948 629 G HN 1.040 nan 8.290 nan 0.000 0.474 630 T N -2.182 112.263 114.554 -0.182 0.000 2.896 630 T HA 0.717 5.067 4.350 -0.001 0.000 0.297 630 T C -0.735 173.867 174.700 -0.164 0.000 1.108 630 T CA -0.680 61.333 62.100 -0.144 0.000 1.004 630 T CB 1.967 70.790 68.868 -0.075 0.000 1.159 630 T HN 0.626 nan 8.240 nan 0.000 0.499 631 Y N 0.866 121.130 120.300 -0.059 0.000 2.260 631 Y HA 0.305 4.855 4.550 -0.001 0.000 0.339 631 Y C 2.132 177.994 175.900 -0.064 0.000 1.317 631 Y CA -0.454 57.626 58.100 -0.034 0.000 1.514 631 Y CB 0.466 38.913 38.460 -0.022 0.000 1.382 631 Y HN 0.804 nan 8.280 nan 0.000 0.581 632 E N 0.326 120.611 120.200 0.143 0.000 2.160 632 E HA -0.232 4.118 4.350 -0.001 0.000 0.195 632 E C 1.142 177.745 176.600 0.007 0.000 0.991 632 E CA 1.403 57.835 56.400 0.053 0.000 0.810 632 E CB -0.249 29.484 29.700 0.055 0.000 0.742 632 E HN 0.590 nan 8.360 nan 0.000 0.466 633 N N 0.061 118.743 118.700 -0.029 0.000 2.461 633 N HA 0.014 4.753 4.740 -0.001 0.000 0.188 633 N C 1.154 176.590 175.510 -0.122 0.000 1.134 633 N CA 0.863 53.847 53.050 -0.110 0.000 0.878 633 N CB 0.482 38.836 38.487 -0.221 0.000 0.972 633 N HN 0.234 nan 8.380 nan 0.000 0.456 634 G N -0.962 107.795 108.800 -0.071 0.000 2.176 634 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.253 634 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.253 634 G C -0.276 174.579 174.900 -0.075 0.000 0.979 634 G CA 0.095 45.156 45.100 -0.065 0.000 0.641 634 G HN 0.392 nan 8.290 nan 0.000 0.530 635 E N 1.753 121.876 120.200 -0.128 0.000 2.390 635 E HA 0.327 4.677 4.350 -0.001 0.000 0.261 635 E C -1.999 174.643 176.600 0.070 0.000 1.076 635 E CA -1.630 54.705 56.400 -0.108 0.000 0.905 635 E CB 0.697 30.123 29.700 -0.457 0.000 0.984 635 E HN 0.291 nan 8.360 nan 0.000 0.427 636 P HA 0.042 nan 4.420 nan 0.000 0.268 636 P C -0.491 176.746 177.300 -0.105 0.000 1.205 636 P CA 0.096 63.085 63.100 -0.186 0.000 0.771 636 P CB 0.618 32.071 31.700 -0.411 0.000 0.858 637 K N 3.015 123.235 120.400 -0.301 0.000 2.265 637 K HA 0.348 4.667 4.320 -0.001 0.000 0.267 637 K C -1.226 175.182 176.600 -0.320 0.000 0.994 637 K CA -0.600 55.531 56.287 -0.259 0.000 0.860 637 K CB 0.484 32.670 32.500 -0.524 0.000 1.099 637 K HN 0.335 nan 8.250 nan 0.000 0.448 638 Y N 1.819 122.126 120.300 0.011 0.000 2.393 638 Y HA 0.359 4.909 4.550 -0.001 0.000 0.341 638 Y C 0.010 175.797 175.900 -0.187 0.000 0.988 638 Y CA -0.668 57.361 58.100 -0.117 0.000 1.078 638 Y CB 2.001 40.380 38.460 -0.136 0.000 1.203 638 Y HN 0.565 nan 8.280 nan 0.000 0.453 639 E N 1.441 121.557 120.200 -0.139 0.000 2.423 639 E HA 0.563 4.913 4.350 -0.001 0.000 0.269 639 E C -1.743 174.568 176.600 -0.482 0.000 0.948 639 E CA -1.041 55.241 56.400 -0.196 0.000 0.802 639 E CB 2.175 31.844 29.700 -0.051 0.000 1.339 639 E HN 0.343 nan 8.360 nan 0.000 0.445 640 F N 0.853 120.703 119.950 -0.167 0.000 2.469 640 F HA 0.246 4.772 4.527 -0.001 0.000 0.332 640 F C -0.011 175.453 175.800 -0.559 0.000 1.103 640 F CA -0.818 56.901 58.000 -0.467 0.000 0.979 640 F CB 1.345 39.847 39.000 -0.830 0.000 1.137 640 F HN 0.228 nan 8.300 nan 0.000 0.463 641 D N 2.868 123.042 120.400 -0.377 0.000 2.412 641 D HA 0.156 4.795 4.640 -0.001 0.000 0.224 641 D C -1.198 174.898 176.300 -0.340 0.000 1.093 641 D CA -0.533 53.301 54.000 -0.277 0.000 0.850 641 D CB 0.354 41.056 40.800 -0.164 0.000 1.046 641 D HN 0.374 nan 8.370 nan 0.000 0.507 642 W N 4.847 126.163 121.300 0.028 0.000 1.836 642 W HA 0.247 4.906 4.660 -0.001 0.000 0.449 642 W C 1.731 178.211 176.519 -0.065 0.000 0.787 642 W CA -0.690 56.655 57.345 -0.001 0.000 1.729 642 W CB 0.532 29.972 29.460 -0.034 0.000 1.802 642 W HN 0.430 nan 8.180 nan 0.000 0.257 643 K N 0.973 121.365 120.400 -0.013 0.000 2.167 643 K HA -0.058 4.262 4.320 -0.001 0.000 0.203 643 K C -0.362 175.981 176.600 -0.429 0.000 1.052 643 K CA 0.927 57.039 56.287 -0.291 0.000 0.956 643 K CB 0.134 32.331 32.500 -0.506 0.000 0.735 643 K HN 0.196 nan 8.250 nan 0.000 0.451 644 Y N 0.590 120.942 120.300 0.088 0.000 2.350 644 Y HA 0.392 4.942 4.550 -0.001 0.000 0.338 644 Y C -0.798 175.140 175.900 0.064 0.000 0.961 644 Y CA -1.249 56.877 58.100 0.043 0.000 1.100 644 Y CB 1.663 40.127 38.460 0.007 0.000 1.179 644 Y HN -0.075 nan 8.280 nan 0.000 0.454 645 N N 3.113 121.903 118.700 0.151 0.000 2.533 645 N HA 0.235 4.974 4.740 -0.001 0.000 0.289 645 N C -1.545 173.966 175.510 0.002 0.000 1.103 645 N CA -0.755 52.339 53.050 0.074 0.000 0.877 645 N CB 2.444 40.958 38.487 0.046 0.000 1.419 645 N HN 0.400 nan 8.380 nan 0.000 0.517 646 K N 1.988 122.364 120.400 -0.040 0.000 2.413 646 K HA 0.362 4.682 4.320 -0.001 0.000 0.257 646 K C -1.036 175.504 176.600 -0.101 0.000 0.946 646 K CA -0.726 55.493 56.287 -0.113 0.000 0.823 646 K CB 1.020 33.381 32.500 -0.231 0.000 1.109 646 K HN 0.421 nan 8.250 nan 0.000 0.427 647 L N 6.236 127.402 121.223 -0.095 0.000 2.500 647 L HA 0.155 4.495 4.340 -0.001 0.000 0.272 647 L C 0.433 177.262 176.870 -0.068 0.000 1.149 647 L CA 0.535 55.311 54.840 -0.108 0.000 0.897 647 L CB 0.765 42.775 42.059 -0.082 0.000 1.178 647 L HN 0.639 nan 8.230 nan 0.000 0.473 648 V N 1.410 121.239 119.914 -0.143 0.000 3.570 648 V HA 0.438 4.557 4.120 -0.001 0.000 0.257 648 V C 0.477 176.465 176.094 -0.177 0.000 1.272 648 V CA 0.284 62.523 62.300 -0.102 0.000 1.079 648 V CB -0.237 31.516 31.823 -0.115 0.000 0.829 648 V HN 0.766 nan 8.190 nan 0.000 0.454 649 K N 2.124 122.362 120.400 -0.271 0.000 2.705 649 K HA 0.599 4.918 4.320 -0.001 0.000 0.238 649 K C -3.295 173.239 176.600 -0.111 0.000 0.996 649 K CA -2.241 53.940 56.287 -0.178 0.000 1.007 649 K CB 1.553 33.918 32.500 -0.225 0.000 1.206 649 K HN 0.180 nan 8.250 nan 0.000 0.488 650 P HA 0.295 nan 4.420 nan 0.000 0.269 650 P C 0.321 177.648 177.300 0.045 0.000 1.209 650 P CA 0.631 63.726 63.100 -0.008 0.000 0.776 650 P CB 0.965 32.671 31.700 0.010 0.000 0.876 651 G N 1.396 110.225 108.800 0.049 0.000 2.512 651 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.240 651 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.240 651 G C -0.800 174.190 174.900 0.151 0.000 1.246 651 G CA -0.427 44.735 45.100 0.104 0.000 0.919 651 G HN 0.548 nan 8.290 nan 0.000 0.577 652 Y N 0.655 121.016 120.300 0.102 0.000 2.610 652 Y HA 0.480 5.030 4.550 -0.001 0.000 0.332 652 Y C 0.048 176.084 175.900 0.227 0.000 1.201 652 Y CA 1.029 59.206 58.100 0.129 0.000 1.465 652 Y CB 0.297 38.816 38.460 0.099 0.000 1.283 652 Y HN 0.809 nan 8.280 nan 0.000 0.563 653 Y N 5.299 125.279 120.300 -0.532 0.000 2.348 653 Y HA 0.558 5.108 4.550 -0.001 0.000 0.321 653 Y C -0.803 174.833 175.900 -0.440 0.000 1.163 653 Y CA -0.289 57.636 58.100 -0.293 0.000 1.070 653 Y CB 0.746 39.100 38.460 -0.177 0.000 1.250 653 Y HN 0.749 nan 8.280 nan 0.000 0.425 654 A N 3.570 126.133 122.820 -0.428 0.000 2.834 654 A HA 0.501 4.821 4.320 -0.001 0.000 0.205 654 A C -1.238 176.293 177.584 -0.088 0.000 1.761 654 A CA -0.104 51.823 52.037 -0.184 0.000 1.709 654 A CB -0.135 18.843 19.000 -0.036 0.000 1.488 654 A HN 0.544 nan 8.150 nan 0.000 0.457 655 Y N 1.243 121.416 120.300 -0.212 0.000 2.379 655 Y HA 0.468 5.017 4.550 -0.001 0.000 0.337 655 Y C 1.065 176.831 175.900 -0.223 0.000 1.238 655 Y CA -0.201 57.790 58.100 -0.181 0.000 1.405 655 Y CB 0.591 38.988 38.460 -0.105 0.000 1.310 655 Y HN 0.673 nan 8.280 nan 0.000 0.569 656 S N 0.078 115.754 115.700 -0.040 0.000 2.588 656 S HA 0.697 5.167 4.470 -0.001 0.000 0.269 656 S C -1.542 173.065 174.600 0.013 0.000 1.157 656 S CA -0.945 57.238 58.200 -0.028 0.000 0.824 656 S CB 1.713 64.870 63.200 -0.071 0.000 1.126 656 S HN 0.830 nan 8.310 nan 0.000 0.464 657 C N 1.786 121.130 119.300 0.073 0.000 2.811 657 C HA 0.671 5.131 4.460 -0.001 0.000 0.352 657 C C -1.075 173.989 174.990 0.124 0.000 1.098 657 C CA -0.520 58.548 59.018 0.084 0.000 1.295 657 C CB 0.027 27.837 27.740 0.118 0.000 1.758 657 C HN 0.957 nan 8.230 nan 0.000 0.488 658 L N 3.513 124.795 121.223 0.098 0.000 2.375 658 L HA 0.797 5.136 4.340 -0.001 0.000 0.268 658 L C 0.498 177.452 176.870 0.140 0.000 1.058 658 L CA 0.102 55.011 54.840 0.115 0.000 0.803 658 L CB 1.888 43.991 42.059 0.073 0.000 1.212 658 L HN 0.708 nan 8.230 nan 0.000 0.451 659 T N 0.361 115.003 114.554 0.148 0.000 2.923 659 T HA 0.197 4.546 4.350 -0.001 0.000 0.311 659 T C -1.116 173.656 174.700 0.120 0.000 1.183 659 T CA -0.607 61.562 62.100 0.114 0.000 1.020 659 T CB 1.617 70.548 68.868 0.105 0.000 1.165 659 T HN 0.656 nan 8.240 nan 0.000 0.482 660 E N 3.256 123.514 120.200 0.097 0.000 2.354 660 E HA 0.467 4.816 4.350 -0.001 0.000 0.269 660 E C -0.504 176.135 176.600 0.064 0.000 1.036 660 E CA -0.425 56.050 56.400 0.124 0.000 0.876 660 E CB 0.588 30.356 29.700 0.114 0.000 1.009 660 E HN 0.478 nan 8.360 nan 0.000 0.416 661 L N 2.512 123.789 121.223 0.089 0.000 2.400 661 L HA 0.213 4.553 4.340 -0.001 0.000 0.264 661 L C 1.469 178.355 176.870 0.027 0.000 1.061 661 L CA -0.627 54.250 54.840 0.060 0.000 0.799 661 L CB 1.411 43.525 42.059 0.091 0.000 1.240 661 L HN 0.604 nan 8.230 nan 0.000 0.461 662 S N 0.452 116.157 115.700 0.007 0.000 2.419 662 S HA -0.126 4.344 4.470 -0.001 0.000 0.233 662 S C 1.283 175.884 174.600 0.002 0.000 1.016 662 S CA 1.427 59.622 58.200 -0.008 0.000 0.974 662 S CB -0.406 62.785 63.200 -0.016 0.000 0.786 662 S HN 0.804 nan 8.310 nan 0.000 0.492 663 N N 0.768 119.481 118.700 0.021 0.000 2.383 663 N HA 0.169 4.908 4.740 -0.001 0.000 0.192 663 N C 1.010 176.550 175.510 0.049 0.000 1.141 663 N CA 0.804 53.871 53.050 0.028 0.000 0.851 663 N CB -0.448 38.058 38.487 0.031 0.000 0.976 663 N HN 0.346 nan 8.380 nan 0.000 0.465 664 G N -0.717 108.119 108.800 0.060 0.000 2.179 664 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.260 664 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.260 664 G C -0.009 175.026 174.900 0.226 0.000 0.977 664 G CA 0.194 45.364 45.100 0.116 0.000 0.641 664 G HN 0.493 nan 8.290 nan 0.000 0.533 665 N N 0.011 118.801 118.700 0.149 0.000 2.366 665 N HA 0.619 5.359 4.740 -0.001 0.000 0.277 665 N C 0.351 175.953 175.510 0.154 0.000 1.275 665 N CA -0.215 52.915 53.050 0.134 0.000 0.964 665 N CB 0.374 38.913 38.487 0.087 0.000 1.167 665 N HN 0.121 nan 8.380 nan 0.000 0.568 666 I N 0.095 120.731 120.570 0.110 0.000 2.406 666 I HA 0.377 4.546 4.170 -0.001 0.000 0.290 666 I C 0.767 176.936 176.117 0.087 0.000 0.999 666 I CA -0.653 60.712 61.300 0.107 0.000 1.124 666 I CB 0.633 38.675 38.000 0.070 0.000 1.289 666 I HN 0.358 nan 8.210 nan 0.000 0.441 667 G N 5.696 114.578 108.800 0.137 0.000 2.389 667 G HA2 0.637 4.596 3.960 -0.001 0.000 0.317 667 G HA3 0.637 4.596 3.960 -0.001 0.000 0.317 667 G C -1.438 173.545 174.900 0.138 0.000 1.137 667 G CA -0.339 44.852 45.100 0.151 0.000 0.870 667 G HN 0.446 nan 8.290 nan 0.000 0.496 668 L N 1.495 122.735 121.223 0.029 0.000 2.470 668 L HA 0.676 5.016 4.340 -0.001 0.000 0.268 668 L C -1.629 175.364 176.870 0.205 0.000 0.964 668 L CA -0.894 54.031 54.840 0.142 0.000 0.839 668 L CB 2.151 44.292 42.059 0.137 0.000 1.276 668 L HN 0.459 nan 8.230 nan 0.000 0.403 669 L N 6.336 127.715 121.223 0.261 0.000 2.305 669 L HA 0.719 5.059 4.340 -0.001 0.000 0.284 669 L C -1.394 175.569 176.870 0.155 0.000 1.013 669 L CA -0.221 54.730 54.840 0.186 0.000 0.819 669 L CB 1.192 43.360 42.059 0.183 0.000 1.227 669 L HN 0.638 nan 8.230 nan 0.000 0.417 670 Y N 0.991 121.293 120.300 0.004 0.000 2.553 670 Y HA 0.604 5.153 4.550 -0.001 0.000 0.347 670 Y C -0.731 175.111 175.900 -0.096 0.000 1.019 670 Y CA -1.169 56.856 58.100 -0.124 0.000 1.032 670 Y CB 1.086 39.423 38.460 -0.207 0.000 1.284 670 Y HN 0.581 nan 8.280 nan 0.000 0.466 671 E N 1.746 121.944 120.200 -0.002 0.000 1.865 671 E HA 0.207 4.557 4.350 -0.001 0.000 0.269 671 E C 0.366 177.115 176.600 0.249 0.000 1.177 671 E CA 0.078 56.519 56.400 0.068 0.000 0.932 671 E CB 0.641 30.397 29.700 0.094 0.000 1.066 671 E HN 1.011 nan 8.360 nan 0.000 0.405 672 G N 2.690 111.664 108.800 0.290 0.000 3.042 672 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.212 672 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.212 672 G C 0.618 175.731 174.900 0.355 0.000 1.166 672 G CA 0.206 45.585 45.100 0.466 0.000 0.767 672 G HN 0.468 nan 8.290 nan 0.000 0.546 673 T N -4.105 110.556 114.554 0.179 0.000 2.901 673 T HA 0.564 4.914 4.350 -0.001 0.000 0.293 673 T C -2.373 172.179 174.700 -0.247 0.000 1.084 673 T CA -1.595 60.444 62.100 -0.101 0.000 1.008 673 T CB 2.724 71.548 68.868 -0.074 0.000 1.170 673 T HN -0.221 nan 8.240 nan 0.000 0.509 674 P HA 0.026 nan 4.420 nan 0.000 0.216 674 P C 0.857 178.088 177.300 -0.115 0.000 1.153 674 P CA 1.142 64.020 63.100 -0.370 0.000 0.848 674 P CB 0.129 31.593 31.700 -0.395 0.000 0.787 675 S N -4.302 111.341 115.700 -0.095 0.000 2.952 675 S HA 0.261 4.730 4.470 -0.001 0.000 0.238 675 S C 0.452 175.056 174.600 0.007 0.000 0.780 675 S CA -0.593 57.581 58.200 -0.042 0.000 1.150 675 S CB -0.443 62.721 63.200 -0.061 0.000 1.320 675 S HN -0.034 nan 8.310 nan 0.000 0.540 676 E N 1.484 121.697 120.200 0.021 0.000 3.130 676 E HA 0.288 4.637 4.350 -0.001 0.000 0.264 676 E C -0.862 175.803 176.600 0.108 0.000 1.006 676 E CA -0.428 56.016 56.400 0.072 0.000 0.973 676 E CB 0.029 29.748 29.700 0.032 0.000 3.001 676 E HN 0.282 nan 8.360 nan 0.000 0.586 677 E N 1.471 121.706 120.200 0.060 0.000 2.344 677 E HA 0.131 4.481 4.350 -0.001 0.000 0.270 677 E C -0.573 176.011 176.600 -0.026 0.000 1.021 677 E CA 0.419 56.837 56.400 0.029 0.000 0.887 677 E CB 0.453 30.151 29.700 -0.003 0.000 0.997 677 E HN 0.123 nan 8.360 nan 0.000 0.429 678 M N 1.895 121.456 119.600 -0.066 0.000 2.149 678 M HA 0.330 4.810 4.480 -0.001 0.000 0.342 678 M C -0.577 175.571 176.300 -0.255 0.000 1.068 678 M CA -0.434 54.791 55.300 -0.124 0.000 0.991 678 M CB 1.362 33.956 32.600 -0.010 0.000 1.596 678 M HN 0.265 nan 8.290 nan 0.000 0.439 679 S N 2.720 118.133 115.700 -0.478 0.000 2.475 679 S HA 0.581 5.050 4.470 -0.001 0.000 0.298 679 S C -1.110 173.212 174.600 -0.464 0.000 1.119 679 S CA -0.530 57.331 58.200 -0.564 0.000 1.085 679 S CB 1.339 64.009 63.200 -0.883 0.000 1.028 679 S HN 0.540 nan 8.310 nan 0.000 0.489 680 Y N 4.423 124.536 120.300 -0.312 0.000 2.352 680 Y HA 0.720 5.269 4.550 -0.001 0.000 0.339 680 Y C -0.580 175.329 175.900 0.015 0.000 0.992 680 Y CA -1.100 56.922 58.100 -0.129 0.000 1.100 680 Y CB 0.544 38.891 38.460 -0.189 0.000 1.192 680 Y HN 0.682 nan 8.280 nan 0.000 0.458 681 I N 2.260 122.412 120.570 -0.697 0.000 2.969 681 I HA 0.646 4.816 4.170 -0.001 0.000 0.307 681 I C -1.476 174.212 176.117 -0.716 0.000 1.149 681 I CA -1.125 59.869 61.300 -0.509 0.000 1.008 681 I CB 2.471 40.403 38.000 -0.113 0.000 1.232 681 I HN 0.668 nan 8.210 nan 0.000 0.435 682 E N 4.800 124.788 120.200 -0.353 0.000 2.183 682 E HA 0.666 5.016 4.350 -0.001 0.000 0.271 682 E C -1.593 174.942 176.600 -0.108 0.000 0.919 682 E CA -0.875 55.431 56.400 -0.156 0.000 0.781 682 E CB 1.853 31.549 29.700 -0.008 0.000 1.140 682 E HN 0.700 nan 8.360 nan 0.000 0.402 683 M N 3.251 122.823 119.600 -0.046 0.000 2.518 683 M HA 0.347 4.827 4.480 -0.001 0.000 0.300 683 M C -0.718 175.609 176.300 0.045 0.000 1.175 683 M CA -1.161 54.130 55.300 -0.016 0.000 0.890 683 M CB 1.978 34.624 32.600 0.077 0.000 1.710 683 M HN 0.543 nan 8.290 nan 0.000 0.453 684 N N 1.298 120.040 118.700 0.071 0.000 2.518 684 N HA 0.427 5.166 4.740 -0.001 0.000 0.284 684 N C -0.085 175.462 175.510 0.062 0.000 1.230 684 N CA -0.744 52.346 53.050 0.066 0.000 0.941 684 N CB 0.682 39.202 38.487 0.053 0.000 1.219 684 N HN 0.523 nan 8.380 nan 0.000 0.560 685 L N -0.060 121.163 121.223 0.000 0.000 2.156 685 L HA 0.086 4.426 4.340 -0.001 0.000 0.208 685 L C 2.352 179.167 176.870 -0.092 0.000 1.095 685 L CA 1.393 56.183 54.840 -0.085 0.000 0.770 685 L CB -0.933 41.049 42.059 -0.128 0.000 0.914 685 L HN 0.791 nan 8.230 nan 0.000 0.439 686 K N -1.103 119.280 120.400 -0.028 0.000 2.032 686 K HA -0.287 4.032 4.320 -0.001 0.000 0.209 686 K C 2.345 178.941 176.600 -0.007 0.000 1.048 686 K CA 1.809 58.081 56.287 -0.025 0.000 0.927 686 K CB -0.346 32.163 32.500 0.015 0.000 0.712 686 K HN 0.244 nan 8.250 nan 0.000 0.441 687 Y N 1.391 121.654 120.300 -0.063 0.000 2.114 687 Y HA -0.183 4.367 4.550 -0.001 0.000 0.284 687 Y C 1.754 177.615 175.900 -0.066 0.000 1.143 687 Y CA 1.654 59.722 58.100 -0.052 0.000 1.135 687 Y CB -0.364 38.072 38.460 -0.040 0.000 0.980 687 Y HN 0.013 nan 8.280 nan 0.000 0.499 688 L N 0.059 121.154 121.223 -0.214 0.000 2.191 688 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 688 L C 1.893 178.579 176.870 -0.307 0.000 1.103 688 L CA 1.696 56.354 54.840 -0.303 0.000 0.769 688 L CB -0.438 41.544 42.059 -0.128 0.000 0.908 688 L HN 0.321 nan 8.230 nan 0.000 0.438 689 E N -0.825 119.162 120.200 -0.355 0.000 2.479 689 E HA -0.056 4.293 4.350 -0.001 0.000 0.193 689 E C 2.025 178.516 176.600 -0.182 0.000 1.049 689 E CA 0.657 56.770 56.400 -0.478 0.000 0.870 689 E CB 0.235 29.479 29.700 -0.761 0.000 0.944 689 E HN 0.457 nan 8.360 nan 0.000 0.492 690 S N -0.247 115.348 115.700 -0.175 0.000 2.461 690 S HA 0.107 4.576 4.470 -0.001 0.000 0.228 690 S C 0.939 175.505 174.600 -0.057 0.000 1.005 690 S CA 0.351 58.493 58.200 -0.095 0.000 0.942 690 S CB 0.486 63.629 63.200 -0.096 0.000 0.776 690 S HN 0.209 nan 8.310 nan 0.000 0.514 691 G N 0.000 108.758 108.800 -0.070 0.000 5.446 691 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 691 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 691 G CA 0.000 nan 45.100 nan 0.000 0.502 691 G HN 0.000 nan 8.290 nan 0.000 0.925