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 3en4_1_B DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGQG CFGEVWMGTW NGTTRVAIKT LKPGTMSPEA DATA SEQUENCE FLQEAQVMKK LRHEKLVQLY AVVSEEPIYI VTEYMSKGSL LDFLKGEMGK DATA SEQUENCE YLRLPQLVDM AAQIASGMAY VERMNYVHRD LRAANILVGE NLVCKVADFG DATA SEQUENCE LARLXXXXXX XXXXXAKFPI KWTAPEAALY GRFTIKSDVW SFGILLTELT DATA SEQUENCE TKGRVPYPGM VNREVLDQVE RGYRMPCPPE CPESLHDLMC QCWRKDPEER DATA SEQUENCE PTFEYLQAFL EDYFTSTEPQ YQPGENL 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 257 K HA 0.000 nan 4.320 nan 0.000 0.191 257 K C 0.000 176.639 176.600 0.065 0.000 0.988 257 K CA 0.000 56.318 56.287 0.051 0.000 0.838 257 K CB 0.000 32.523 32.500 0.039 0.000 1.064 258 D N -1.076 119.379 120.400 0.092 0.000 2.531 258 D HA 0.773 5.413 4.640 0.000 0.000 0.244 258 D C 0.872 177.241 176.300 0.115 0.000 1.090 258 D CA 0.098 54.167 54.000 0.116 0.000 0.989 258 D CB 1.442 42.348 40.800 0.177 0.000 1.433 258 D HN 0.824 nan 8.370 nan 0.000 0.492 259 A N -1.200 121.661 122.820 0.069 0.000 2.239 259 A HA 0.218 4.538 4.320 0.000 0.000 0.209 259 A C 1.033 178.572 177.584 -0.074 0.000 1.171 259 A CA 0.586 52.607 52.037 -0.027 0.000 0.768 259 A CB -0.821 18.113 19.000 -0.109 0.000 0.790 259 A HN 0.694 nan 8.150 nan 0.000 0.478 260 W N -0.294 121.028 121.300 0.036 0.000 3.197 260 W HA 0.262 4.923 4.660 0.000 0.000 0.274 260 W C 0.786 177.320 176.519 0.025 0.000 1.297 260 W CA -0.070 57.294 57.345 0.032 0.000 1.662 260 W CB 0.356 29.824 29.460 0.013 0.000 1.106 260 W HN 0.257 nan 8.180 nan 0.000 0.663 261 E N 2.152 122.487 120.200 0.226 0.000 2.360 261 E HA 0.250 4.600 4.350 0.000 0.000 0.269 261 E C -0.238 176.444 176.600 0.136 0.000 1.022 261 E CA 0.069 56.560 56.400 0.153 0.000 0.887 261 E CB 0.178 29.947 29.700 0.114 0.000 0.990 261 E HN 0.246 nan 8.360 nan 0.000 0.426 262 I N 0.855 121.499 120.570 0.124 0.000 2.828 262 I HA 0.658 4.828 4.170 0.000 0.000 0.302 262 I C -2.453 173.738 176.117 0.123 0.000 1.101 262 I CA -2.976 58.411 61.300 0.146 0.000 1.031 262 I CB 2.170 40.271 38.000 0.168 0.000 1.231 262 I HN 0.300 nan 8.210 nan 0.000 0.427 263 P HA 0.258 nan 4.420 nan 0.000 0.275 263 P C 0.098 177.464 177.300 0.109 0.000 1.228 263 P CA -0.578 62.584 63.100 0.104 0.000 0.786 263 P CB 0.738 32.493 31.700 0.092 0.000 0.927 264 R N 3.062 123.621 120.500 0.098 0.000 2.096 264 R HA -0.152 4.188 4.340 0.000 0.000 0.235 264 R C 1.234 177.565 176.300 0.051 0.000 1.127 264 R CA 1.314 57.470 56.100 0.093 0.000 0.968 264 R CB -0.906 29.475 30.300 0.135 0.000 0.861 264 R HN 0.447 nan 8.270 nan 0.000 0.440 265 E N 2.138 122.371 120.200 0.055 0.000 2.331 265 E HA -0.149 4.201 4.350 0.000 0.000 0.199 265 E C 1.440 178.079 176.600 0.066 0.000 1.008 265 E CA 1.431 57.856 56.400 0.042 0.000 0.843 265 E CB -0.210 29.512 29.700 0.037 0.000 0.761 265 E HN 0.557 nan 8.360 nan 0.000 0.507 266 S N 0.204 115.976 115.700 0.119 0.000 2.607 266 S HA 0.109 4.579 4.470 0.000 0.000 0.224 266 S C 0.828 175.589 174.600 0.268 0.000 0.969 266 S CA -0.160 58.163 58.200 0.205 0.000 0.927 266 S CB -0.399 62.997 63.200 0.327 0.000 0.772 266 S HN 0.134 nan 8.310 nan 0.000 0.533 267 L N 0.674 121.973 121.223 0.127 0.000 2.362 267 L HA 0.802 5.142 4.340 0.000 0.000 0.271 267 L C 0.206 177.068 176.870 -0.014 0.000 1.002 267 L CA -0.915 53.964 54.840 0.065 0.000 0.818 267 L CB 2.003 44.019 42.059 -0.071 0.000 1.298 267 L HN 0.134 nan 8.230 nan 0.000 0.420 268 R N 2.384 122.880 120.500 -0.006 0.000 2.480 268 R HA 0.769 5.109 4.340 0.000 0.000 0.306 268 R C -1.453 174.817 176.300 -0.051 0.000 0.958 268 R CA -0.613 55.461 56.100 -0.042 0.000 0.861 268 R CB 1.220 31.515 30.300 -0.008 0.000 1.171 268 R HN 0.474 nan 8.270 nan 0.000 0.445 269 L N 2.657 123.805 121.223 -0.124 0.000 2.255 269 L HA 0.372 4.713 4.340 0.000 0.000 0.289 269 L C 0.817 177.747 176.870 0.101 0.000 1.046 269 L CA 0.056 54.846 54.840 -0.084 0.000 0.816 269 L CB 1.627 43.388 42.059 -0.498 0.000 1.197 269 L HN 0.944 nan 8.230 nan 0.000 0.427 270 E N 1.667 122.027 120.200 0.267 0.000 2.134 270 E HA 0.176 4.527 4.350 0.000 0.000 0.194 270 E C -0.439 176.378 176.600 0.362 0.000 0.937 270 E CA 0.331 56.884 56.400 0.254 0.000 0.874 270 E CB 0.506 30.274 29.700 0.113 0.000 0.853 270 E HN 0.294 nan 8.360 nan 0.000 0.471 271 V N 1.992 122.056 119.914 0.250 0.000 2.448 271 V HA 0.230 4.350 4.120 0.000 0.000 0.295 271 V C -0.412 175.425 176.094 -0.428 0.000 1.025 271 V CA -1.044 61.231 62.300 -0.042 0.000 0.859 271 V CB 1.560 33.357 31.823 -0.043 0.000 0.988 271 V HN 0.055 nan 8.190 nan 0.000 0.431 272 K N 3.230 122.968 120.400 -1.102 0.000 2.368 272 K HA 0.379 4.699 4.320 0.000 0.000 0.282 272 K C 0.242 176.481 176.600 -0.602 0.000 1.035 272 K CA -0.068 55.334 56.287 -1.475 0.000 0.973 272 K CB 0.649 32.336 32.500 -1.355 0.000 0.957 272 K HN 0.663 nan 8.250 nan 0.000 0.474 273 L N 2.435 123.405 121.223 -0.421 0.000 2.445 273 L HA 0.332 4.672 4.340 0.000 0.000 0.207 273 L C 1.051 177.848 176.870 -0.122 0.000 1.053 273 L CA 0.060 54.801 54.840 -0.166 0.000 0.841 273 L CB 0.630 42.670 42.059 -0.032 0.000 1.074 273 L HN 0.773 nan 8.230 nan 0.000 0.479 274 G N -0.628 108.100 108.800 -0.119 0.000 2.672 274 G HA2 0.566 4.527 3.960 0.000 0.000 0.292 274 G HA3 0.566 4.527 3.960 0.000 0.000 0.292 274 G C -1.983 172.892 174.900 -0.042 0.000 1.375 274 G CA -0.173 44.892 45.100 -0.058 0.000 0.890 274 G HN -0.089 nan 8.290 nan 0.000 0.476 275 Q N -0.590 119.201 119.800 -0.015 0.000 2.359 275 Q HA 0.722 5.062 4.340 0.000 0.000 0.274 275 Q C -0.340 175.666 176.000 0.010 0.000 1.074 275 Q CA -0.356 55.453 55.803 0.010 0.000 0.810 275 Q CB 2.130 30.864 28.738 -0.007 0.000 1.342 275 Q HN 1.094 nan 8.270 nan 0.000 0.427 276 G N 0.188 109.000 108.800 0.020 0.000 2.866 276 G HA2 0.352 4.312 3.960 0.000 0.000 0.289 276 G HA3 0.352 4.312 3.960 0.000 0.000 0.289 276 G C -0.043 174.807 174.900 -0.084 0.000 1.396 276 G CA -0.435 44.654 45.100 -0.019 0.000 0.848 276 G HN 0.792 nan 8.290 nan 0.000 0.515 277 C N -0.913 118.242 119.300 -0.243 0.000 2.450 277 C HA 0.104 4.564 4.460 0.000 0.000 0.279 277 C C 2.221 176.971 174.990 -0.400 0.000 1.335 277 C CA 0.667 59.437 59.018 -0.413 0.000 1.749 277 C CB -1.307 26.026 27.740 -0.678 0.000 1.963 277 C HN 0.527 nan 8.230 nan 0.000 0.501 278 F N 0.428 120.407 119.950 0.049 0.000 2.754 278 F HA 0.366 4.893 4.527 0.000 0.000 0.297 278 F C 1.584 177.424 175.800 0.067 0.000 1.122 278 F CA 0.616 58.659 58.000 0.071 0.000 1.400 278 F CB -0.012 39.069 39.000 0.136 0.000 1.117 278 F HN 0.403 nan 8.300 nan 0.000 0.587 279 G N 0.245 109.163 108.800 0.196 0.000 2.513 279 G HA2 0.306 4.267 3.960 0.000 0.000 0.182 279 G HA3 0.306 4.267 3.960 0.000 0.000 0.182 279 G C -1.641 173.364 174.900 0.174 0.000 1.190 279 G CA -0.603 44.591 45.100 0.156 0.000 0.987 279 G HN 0.131 nan 8.290 nan 0.000 0.479 280 E N -1.780 118.560 120.200 0.232 0.000 2.449 280 E HA 0.681 5.032 4.350 0.000 0.000 0.278 280 E C -1.796 174.984 176.600 0.300 0.000 0.992 280 E CA -1.034 55.512 56.400 0.242 0.000 0.807 280 E CB 2.446 32.325 29.700 0.299 0.000 1.350 280 E HN 0.613 nan 8.360 nan 0.000 0.462 281 V N 1.145 121.180 119.914 0.203 0.000 2.483 281 V HA 0.353 4.473 4.120 0.000 0.000 0.297 281 V C -1.444 174.724 176.094 0.123 0.000 1.027 281 V CA -0.575 61.851 62.300 0.210 0.000 0.855 281 V CB 0.787 32.684 31.823 0.125 0.000 0.995 281 V HN 0.603 nan 8.190 nan 0.000 0.424 282 W N 4.029 125.374 121.300 0.075 0.000 2.627 282 W HA 0.665 5.325 4.660 0.000 0.000 0.339 282 W C 0.224 176.774 176.519 0.053 0.000 1.058 282 W CA -0.658 56.718 57.345 0.051 0.000 1.223 282 W CB 1.750 31.220 29.460 0.017 0.000 1.389 282 W HN 0.337 nan 8.180 nan 0.000 0.541 283 M N 2.581 122.311 119.600 0.216 0.000 2.250 283 M HA 0.627 5.108 4.480 0.000 0.000 0.344 283 M C 0.320 176.696 176.300 0.127 0.000 1.150 283 M CA 0.496 55.856 55.300 0.100 0.000 1.147 283 M CB 0.605 33.171 32.600 -0.058 0.000 1.498 283 M HN 0.657 nan 8.290 nan 0.000 0.461 284 G N 1.345 110.166 108.800 0.036 0.000 2.554 284 G HA2 0.525 4.486 3.960 0.000 0.000 0.306 284 G HA3 0.525 4.486 3.960 0.000 0.000 0.306 284 G C -1.590 173.335 174.900 0.043 0.000 1.320 284 G CA -0.517 44.614 45.100 0.052 0.000 0.800 284 G HN 0.685 nan 8.290 nan 0.000 0.481 285 T N -2.653 111.943 114.554 0.069 0.000 2.861 285 T HA 0.560 4.910 4.350 0.000 0.000 0.287 285 T C -1.552 173.267 174.700 0.199 0.000 1.003 285 T CA -0.487 61.679 62.100 0.109 0.000 0.977 285 T CB 2.336 71.238 68.868 0.057 0.000 0.996 285 T HN 0.843 nan 8.240 nan 0.000 0.448 286 W N 3.164 124.476 121.300 0.019 0.000 2.529 286 W HA 0.494 5.154 4.660 0.000 0.000 0.321 286 W C 0.198 176.719 176.519 0.005 0.000 1.047 286 W CA -1.334 56.025 57.345 0.023 0.000 1.216 286 W CB -0.207 29.293 29.460 0.066 0.000 1.357 286 W HN 1.041 nan 8.180 nan 0.000 0.489 287 N N 3.645 122.330 118.700 -0.026 0.000 2.693 287 N HA -0.239 4.501 4.740 0.000 0.000 0.249 287 N C 1.109 176.543 175.510 -0.127 0.000 1.119 287 N CA 1.274 54.200 53.050 -0.207 0.000 0.717 287 N CB -1.021 37.134 38.487 -0.553 0.000 1.071 287 N HN 1.126 nan 8.380 nan 0.000 0.555 288 G N -2.483 106.296 108.800 -0.036 0.000 2.220 288 G HA2 -0.402 3.558 3.960 0.000 0.000 0.269 288 G HA3 -0.402 3.558 3.960 0.000 0.000 0.269 288 G C 0.825 175.701 174.900 -0.039 0.000 0.977 288 G CA 1.358 46.442 45.100 -0.027 0.000 0.634 288 G HN 0.462 nan 8.290 nan 0.000 0.539 289 T N -0.435 114.075 114.554 -0.074 0.000 3.026 289 T HA 0.284 4.635 4.350 0.000 0.000 0.245 289 T C 0.819 175.493 174.700 -0.043 0.000 1.004 289 T CA 1.386 63.440 62.100 -0.078 0.000 1.069 289 T CB 0.545 69.330 68.868 -0.138 0.000 1.005 289 T HN 0.372 nan 8.240 nan 0.000 0.472 290 T N 2.728 117.271 114.554 -0.019 0.000 2.786 290 T HA 0.439 4.789 4.350 0.000 0.000 0.283 290 T C -0.419 174.375 174.700 0.157 0.000 0.992 290 T CA -0.632 61.501 62.100 0.056 0.000 0.954 290 T CB 2.117 70.997 68.868 0.020 0.000 0.934 290 T HN 0.081 nan 8.240 nan 0.000 0.440 291 R N 2.964 123.544 120.500 0.133 0.000 2.401 291 R HA 0.468 4.808 4.340 0.000 0.000 0.299 291 R C -0.196 176.235 176.300 0.218 0.000 1.064 291 R CA -0.235 55.922 56.100 0.094 0.000 1.000 291 R CB 0.115 30.408 30.300 -0.011 0.000 0.973 291 R HN 0.578 nan 8.270 nan 0.000 0.438 292 V N 0.609 120.632 119.914 0.182 0.000 3.141 292 V HA 0.904 5.024 4.120 0.000 0.000 0.312 292 V C -0.685 175.523 176.094 0.189 0.000 1.157 292 V CA -1.095 61.364 62.300 0.265 0.000 1.041 292 V CB 1.771 33.783 31.823 0.316 0.000 1.071 292 V HN 0.864 nan 8.190 nan 0.000 0.441 293 A N 1.860 124.808 122.820 0.213 0.000 2.325 293 A HA 0.947 5.267 4.320 0.000 0.000 0.333 293 A C -0.694 176.969 177.584 0.132 0.000 1.155 293 A CA -0.731 51.434 52.037 0.213 0.000 0.814 293 A CB 0.861 20.000 19.000 0.232 0.000 1.206 293 A HN 0.964 nan 8.150 nan 0.000 0.482 294 I N 1.536 122.206 120.570 0.167 0.000 2.476 294 I HA 0.268 4.438 4.170 0.000 0.000 0.281 294 I C -0.048 176.216 176.117 0.245 0.000 1.040 294 I CA -0.226 61.167 61.300 0.155 0.000 1.094 294 I CB 1.800 39.841 38.000 0.068 0.000 1.219 294 I HN 0.644 nan 8.210 nan 0.000 0.450 295 K N 5.190 125.732 120.400 0.237 0.000 2.312 295 K HA 0.373 4.693 4.320 0.000 0.000 0.287 295 K C 0.024 176.881 176.600 0.429 0.000 1.062 295 K CA -0.158 56.315 56.287 0.310 0.000 0.934 295 K CB 0.777 33.422 32.500 0.241 0.000 1.027 295 K HN 0.708 nan 8.250 nan 0.000 0.478 296 T N 1.679 116.475 114.554 0.402 0.000 2.929 296 T HA 0.421 4.771 4.350 0.000 0.000 0.284 296 T C -0.516 174.184 174.700 0.001 0.000 1.014 296 T CA -1.095 61.161 62.100 0.261 0.000 1.051 296 T CB 1.236 70.275 68.868 0.285 0.000 1.028 296 T HN 0.404 nan 8.240 nan 0.000 0.485 297 L N 1.324 122.240 121.223 -0.513 0.000 2.307 297 L HA 0.746 5.086 4.340 0.000 0.000 0.284 297 L C 0.183 176.859 176.870 -0.324 0.000 1.023 297 L CA -0.606 53.780 54.840 -0.756 0.000 0.810 297 L CB 0.423 41.521 42.059 -1.602 0.000 1.231 297 L HN 1.021 nan 8.230 nan 0.000 0.423 298 K N 5.619 125.936 120.400 -0.139 0.000 2.338 298 K HA 0.454 4.774 4.320 0.000 0.000 0.290 298 K C -2.554 173.991 176.600 -0.090 0.000 1.069 298 K CA -1.442 54.804 56.287 -0.069 0.000 0.941 298 K CB -0.923 31.576 32.500 -0.002 0.000 1.023 298 K HN 0.653 nan 8.250 nan 0.000 0.477 299 P HA 0.075 nan 4.420 nan 0.000 0.260 299 P C 0.965 178.234 177.300 -0.052 0.000 1.172 299 P CA 1.823 64.865 63.100 -0.096 0.000 0.760 299 P CB 0.723 32.372 31.700 -0.084 0.000 0.773 300 G N 2.277 111.052 108.800 -0.043 0.000 2.136 300 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 300 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 300 G C 0.777 175.688 174.900 0.018 0.000 0.989 300 G CA 0.564 45.656 45.100 -0.013 0.000 0.682 300 G HN 0.601 nan 8.290 nan 0.000 0.522 301 T N -3.570 111.010 114.554 0.043 0.000 3.045 301 T HA 0.609 4.959 4.350 0.000 0.000 0.239 301 T C 1.074 175.903 174.700 0.215 0.000 1.008 301 T CA 1.006 63.187 62.100 0.136 0.000 1.143 301 T CB 0.434 69.403 68.868 0.169 0.000 0.894 301 T HN 0.512 nan 8.240 nan 0.000 0.451 302 M N 1.651 121.332 119.600 0.136 0.000 2.530 302 M HA 0.663 5.143 4.480 0.000 0.000 0.307 302 M C -0.448 175.853 176.300 0.002 0.000 1.161 302 M CA -0.667 54.658 55.300 0.042 0.000 0.903 302 M CB 2.020 34.593 32.600 -0.046 0.000 1.711 302 M HN 0.413 nan 8.290 nan 0.000 0.451 303 S N 4.217 119.909 115.700 -0.013 0.000 2.563 303 S HA 0.173 4.643 4.470 0.000 0.000 0.294 303 S C -1.979 172.623 174.600 0.004 0.000 1.279 303 S CA -0.964 57.229 58.200 -0.012 0.000 1.069 303 S CB -0.547 62.642 63.200 -0.018 0.000 0.828 303 S HN 0.523 nan 8.310 nan 0.000 0.497 304 P HA -0.076 nan 4.420 nan 0.000 0.216 304 P C 1.741 179.071 177.300 0.051 0.000 1.153 304 P CA 1.992 65.093 63.100 0.002 0.000 0.858 304 P CB 0.075 31.755 31.700 -0.032 0.000 0.789 305 E N 0.024 120.235 120.200 0.017 0.000 2.077 305 E HA -0.178 4.172 4.350 0.000 0.000 0.193 305 E C 2.169 178.768 176.600 -0.001 0.000 0.989 305 E CA 1.719 58.123 56.400 0.008 0.000 0.800 305 E CB -1.682 28.014 29.700 -0.006 0.000 0.746 305 E HN 0.281 nan 8.360 nan 0.000 0.452 306 A N -0.411 122.403 122.820 -0.010 0.000 1.902 306 A HA 0.058 4.378 4.320 0.000 0.000 0.217 306 A C 2.228 179.778 177.584 -0.056 0.000 1.181 306 A CA 1.622 53.629 52.037 -0.051 0.000 0.623 306 A CB -0.635 18.317 19.000 -0.080 0.000 0.818 306 A HN 0.601 nan 8.150 nan 0.000 0.443 307 F N 0.469 120.335 119.950 -0.141 0.000 2.134 307 F HA -0.127 4.401 4.527 0.001 0.000 0.299 307 F C 1.846 177.581 175.800 -0.107 0.000 1.097 307 F CA 1.705 59.624 58.000 -0.135 0.000 1.264 307 F CB -0.099 38.836 39.000 -0.109 0.000 1.001 307 F HN 0.133 nan 8.300 nan 0.000 0.479 308 L N -0.237 121.005 121.223 0.031 0.000 2.291 308 L HA -0.151 4.190 4.340 0.000 0.000 0.214 308 L C 2.926 179.718 176.870 -0.131 0.000 1.120 308 L CA 0.937 55.750 54.840 -0.045 0.000 0.799 308 L CB -1.515 40.555 42.059 0.018 0.000 0.925 308 L HN 0.311 nan 8.230 nan 0.000 0.446 309 Q N 0.706 120.430 119.800 -0.126 0.000 2.197 309 Q HA -0.313 4.027 4.340 0.000 0.000 0.207 309 Q C 1.982 177.890 176.000 -0.153 0.000 0.984 309 Q CA 2.124 57.857 55.803 -0.118 0.000 0.869 309 Q CB -0.849 27.830 28.738 -0.098 0.000 0.906 309 Q HN 0.675 nan 8.270 nan 0.000 0.426 310 E N -0.698 119.371 120.200 -0.219 0.000 2.077 310 E HA -0.063 4.287 4.350 0.000 0.000 0.193 310 E C 2.257 178.712 176.600 -0.242 0.000 0.989 310 E CA 0.953 57.224 56.400 -0.215 0.000 0.800 310 E CB -0.232 29.298 29.700 -0.283 0.000 0.746 310 E HN 0.681 nan 8.360 nan 0.000 0.452 311 A N 0.786 123.449 122.820 -0.262 0.000 1.930 311 A HA -0.189 4.132 4.320 0.000 0.000 0.217 311 A C 2.110 179.503 177.584 -0.318 0.000 1.175 311 A CA 1.097 52.952 52.037 -0.304 0.000 0.627 311 A CB -0.369 18.479 19.000 -0.254 0.000 0.815 311 A HN 0.215 nan 8.150 nan 0.000 0.443 312 Q N -0.010 119.661 119.800 -0.215 0.000 2.045 312 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 312 Q C 2.358 178.251 176.000 -0.178 0.000 0.991 312 Q CA 1.792 57.499 55.803 -0.160 0.000 0.851 312 Q CB -1.151 27.539 28.738 -0.080 0.000 0.911 312 Q HN 0.468 nan 8.270 nan 0.000 0.418 313 V N 1.033 120.835 119.914 -0.187 0.000 2.255 313 V HA -0.280 3.840 4.120 0.000 0.000 0.247 313 V C 2.388 178.199 176.094 -0.471 0.000 1.051 313 V CA 1.995 64.133 62.300 -0.270 0.000 1.018 313 V CB -0.604 31.095 31.823 -0.208 0.000 0.641 313 V HN 0.360 nan 8.190 nan 0.000 0.445 314 M N -0.848 118.445 119.600 -0.512 0.000 2.279 314 M HA -0.183 4.298 4.480 0.000 0.000 0.264 314 M C 2.191 178.190 176.300 -0.502 0.000 1.062 314 M CA 1.574 56.515 55.300 -0.598 0.000 1.099 314 M CB -0.452 31.830 32.600 -0.530 0.000 1.394 314 M HN 0.270 nan 8.290 nan 0.000 0.426 315 K N 0.157 120.253 120.400 -0.507 0.000 2.147 315 K HA -0.108 4.212 4.320 0.000 0.000 0.205 315 K C 1.805 178.349 176.600 -0.094 0.000 1.049 315 K CA 0.906 56.933 56.287 -0.434 0.000 0.936 315 K CB 0.045 32.299 32.500 -0.410 0.000 0.722 315 K HN 0.213 nan 8.250 nan 0.000 0.446 316 K N 0.321 120.633 120.400 -0.147 0.000 2.361 316 K HA 0.113 4.433 4.320 0.000 0.000 0.196 316 K C 0.375 176.938 176.600 -0.062 0.000 1.039 316 K CA 0.386 56.639 56.287 -0.057 0.000 1.001 316 K CB 0.373 32.844 32.500 -0.047 0.000 0.795 316 K HN 0.133 nan 8.250 nan 0.000 0.495 317 L N 1.675 122.801 121.223 -0.161 0.000 2.287 317 L HA 0.451 4.791 4.340 0.000 0.000 0.287 317 L C 0.132 176.990 176.870 -0.020 0.000 1.022 317 L CA -0.621 54.217 54.840 -0.002 0.000 0.814 317 L CB 1.467 43.416 42.059 -0.182 0.000 1.217 317 L HN -0.082 nan 8.230 nan 0.000 0.420 318 R N 2.505 123.016 120.500 0.019 0.000 2.502 318 R HA 0.736 5.077 4.340 0.000 0.000 0.300 318 R C -1.355 174.749 176.300 -0.326 0.000 0.984 318 R CA -0.669 55.384 56.100 -0.080 0.000 0.882 318 R CB 1.418 31.739 30.300 0.034 0.000 1.180 318 R HN 0.814 nan 8.270 nan 0.000 0.444 319 H N 0.970 119.792 119.070 -0.413 0.000 3.081 319 H HA 0.069 4.625 4.556 -0.000 0.000 0.322 319 H C 0.121 175.311 175.328 -0.229 0.000 1.266 319 H CA 0.258 56.011 56.048 -0.492 0.000 1.279 319 H CB 2.015 31.210 29.762 -0.944 0.000 1.954 319 H HN 0.829 nan 8.280 nan 0.000 0.530 320 E N 1.939 121.851 120.200 -0.479 0.000 2.338 320 E HA -0.068 4.282 4.350 0.000 0.000 0.197 320 E C 0.162 176.761 176.600 -0.003 0.000 1.007 320 E CA 0.661 56.945 56.400 -0.194 0.000 0.849 320 E CB 0.269 29.828 29.700 -0.233 0.000 0.774 320 E HN 0.166 nan 8.360 nan 0.000 0.506 321 K N 0.487 121.013 120.400 0.210 0.000 2.440 321 K HA 0.254 4.575 4.320 0.000 0.000 0.206 321 K C -0.600 176.079 176.600 0.132 0.000 1.025 321 K CA -0.220 56.168 56.287 0.169 0.000 1.135 321 K CB 0.611 33.224 32.500 0.188 0.000 0.856 321 K HN 0.088 nan 8.250 nan 0.000 0.502 322 L N 0.607 121.911 121.223 0.134 0.000 2.365 322 L HA 0.315 4.655 4.340 0.000 0.000 0.273 322 L C -0.165 176.759 176.870 0.090 0.000 1.000 322 L CA -0.985 53.944 54.840 0.148 0.000 0.819 322 L CB 1.901 44.042 42.059 0.137 0.000 1.284 322 L HN -0.245 nan 8.230 nan 0.000 0.418 323 V N 2.591 122.576 119.914 0.118 0.000 2.673 323 V HA 0.059 4.180 4.120 0.000 0.000 0.303 323 V C 0.293 176.370 176.094 -0.027 0.000 1.046 323 V CA -0.181 62.138 62.300 0.031 0.000 1.126 323 V CB 0.931 32.773 31.823 0.032 0.000 0.934 323 V HN 0.812 nan 8.190 nan 0.000 0.487 324 Q N 3.782 123.528 119.800 -0.090 0.000 2.278 324 Q HA 0.436 4.777 4.340 0.000 0.000 0.257 324 Q C -0.832 175.051 176.000 -0.195 0.000 0.928 324 Q CA -0.471 55.279 55.803 -0.088 0.000 0.932 324 Q CB 1.427 30.186 28.738 0.036 0.000 1.221 324 Q HN 0.651 nan 8.270 nan 0.000 0.434 325 L N 5.137 126.278 121.223 -0.137 0.000 2.455 325 L HA 0.089 4.430 4.340 0.000 0.000 0.272 325 L C -0.550 176.454 176.870 0.224 0.000 1.174 325 L CA 0.800 55.539 54.840 -0.168 0.000 0.869 325 L CB 0.225 42.001 42.059 -0.472 0.000 1.130 325 L HN 0.787 nan 8.230 nan 0.000 0.474 326 Y N 4.067 124.430 120.300 0.104 0.000 2.539 326 Y HA 0.644 5.194 4.550 0.000 0.000 0.284 326 Y C 0.882 176.909 175.900 0.212 0.000 1.134 326 Y CA -0.044 58.170 58.100 0.190 0.000 1.251 326 Y CB -0.278 38.164 38.460 -0.030 0.000 1.260 326 Y HN 0.689 nan 8.280 nan 0.000 0.528 327 A N -0.937 121.988 122.820 0.174 0.000 2.566 327 A HA 0.691 5.011 4.320 0.000 0.000 0.290 327 A C -2.025 175.570 177.584 0.018 0.000 1.071 327 A CA -0.528 51.568 52.037 0.098 0.000 0.658 327 A CB 0.885 19.676 19.000 -0.348 0.000 1.285 327 A HN -0.201 nan 8.150 nan 0.000 0.427 328 V N 0.364 120.321 119.914 0.072 0.000 2.668 328 V HA 0.493 4.614 4.120 0.000 0.000 0.304 328 V C -0.852 175.292 176.094 0.083 0.000 1.071 328 V CA -0.574 61.759 62.300 0.056 0.000 0.894 328 V CB 1.854 33.694 31.823 0.029 0.000 1.008 328 V HN 0.857 nan 8.190 nan 0.000 0.425 329 V N 3.758 123.732 119.914 0.101 0.000 2.304 329 V HA 0.465 4.585 4.120 0.000 0.000 0.269 329 V C 1.245 177.352 176.094 0.023 0.000 1.036 329 V CA 0.714 63.071 62.300 0.096 0.000 0.840 329 V CB 0.940 32.888 31.823 0.209 0.000 1.036 329 V HN 1.117 nan 8.190 nan 0.000 0.466 330 S N 3.062 118.776 115.700 0.024 0.000 2.593 330 S HA 0.399 4.869 4.470 0.000 0.000 0.217 330 S C 0.925 175.509 174.600 -0.027 0.000 0.966 330 S CA 0.693 58.895 58.200 0.004 0.000 0.914 330 S CB -0.014 63.200 63.200 0.025 0.000 0.776 330 S HN 0.896 nan 8.310 nan 0.000 0.523 331 E N 0.524 120.701 120.200 -0.040 0.000 2.204 331 E HA 0.627 4.977 4.350 0.000 0.000 0.276 331 E C -0.260 176.263 176.600 -0.127 0.000 0.974 331 E CA -0.266 56.099 56.400 -0.059 0.000 0.815 331 E CB -0.137 29.546 29.700 -0.029 0.000 1.119 331 E HN 0.731 nan 8.360 nan 0.000 0.393 332 E N 2.309 122.430 120.200 -0.131 0.000 2.344 332 E HA 0.454 4.804 4.350 0.000 0.000 0.270 332 E C -2.094 174.407 176.600 -0.165 0.000 1.021 332 E CA -1.375 54.913 56.400 -0.186 0.000 0.887 332 E CB -0.518 29.096 29.700 -0.142 0.000 0.997 332 E HN 0.527 nan 8.360 nan 0.000 0.429 333 P HA 0.244 nan 4.420 nan 0.000 0.271 333 P C -0.437 176.389 177.300 -0.791 0.000 1.220 333 P CA -0.279 62.563 63.100 -0.429 0.000 0.768 333 P CB 0.376 31.873 31.700 -0.338 0.000 0.848 334 I N 3.567 123.711 120.570 -0.709 0.000 2.519 334 I HA 0.197 4.367 4.170 0.000 0.000 0.287 334 I C -0.128 175.525 176.117 -0.772 0.000 1.047 334 I CA -0.339 60.597 61.300 -0.607 0.000 1.381 334 I CB 0.269 38.056 38.000 -0.356 0.000 1.417 334 I HN 0.350 nan 8.210 nan 0.000 0.540 335 Y N 5.555 125.867 120.300 0.021 0.000 2.425 335 Y HA 0.569 5.119 4.550 0.000 0.000 0.344 335 Y C -0.257 175.697 175.900 0.090 0.000 0.969 335 Y CA -0.870 57.267 58.100 0.061 0.000 1.052 335 Y CB 1.681 40.141 38.460 0.000 0.000 1.215 335 Y HN 0.295 nan 8.280 nan 0.000 0.451 336 I N 4.033 124.771 120.570 0.280 0.000 2.339 336 I HA 0.414 4.584 4.170 0.000 0.000 0.290 336 I C -0.875 175.282 176.117 0.066 0.000 0.994 336 I CA -0.917 60.451 61.300 0.113 0.000 1.191 336 I CB 1.254 39.273 38.000 0.031 0.000 1.343 336 I HN 0.285 nan 8.210 nan 0.000 0.458 337 V N 5.253 125.157 119.914 -0.016 0.000 2.435 337 V HA 0.609 4.730 4.120 0.000 0.000 0.290 337 V C 0.282 176.306 176.094 -0.118 0.000 1.030 337 V CA -0.302 61.959 62.300 -0.064 0.000 0.881 337 V CB 1.654 33.369 31.823 -0.180 0.000 0.983 337 V HN 0.909 nan 8.190 nan 0.000 0.445 338 T N 0.344 114.802 114.554 -0.160 0.000 2.838 338 T HA 0.544 4.895 4.350 0.000 0.000 0.292 338 T C -0.331 174.003 174.700 -0.609 0.000 1.113 338 T CA -0.777 61.086 62.100 -0.396 0.000 1.008 338 T CB 1.702 70.433 68.868 -0.227 0.000 1.259 338 T HN 0.722 nan 8.240 nan 0.000 0.520 339 E N 0.141 119.740 120.200 -1.001 0.000 2.604 339 E HA -0.057 4.294 4.350 0.000 0.000 0.267 339 E C -1.356 175.200 176.600 -0.074 0.000 0.970 339 E CA -0.155 55.941 56.400 -0.508 0.000 0.956 339 E CB 0.186 29.703 29.700 -0.305 0.000 0.939 339 E HN 0.645 nan 8.360 nan 0.000 0.465 340 Y N 5.518 125.807 120.300 -0.018 0.000 2.331 340 Y HA 0.278 4.829 4.550 0.001 0.000 0.338 340 Y C -0.823 175.086 175.900 0.015 0.000 0.976 340 Y CA -1.084 57.026 58.100 0.017 0.000 1.137 340 Y CB 0.861 39.362 38.460 0.069 0.000 1.172 340 Y HN 0.392 nan 8.280 nan 0.000 0.478 341 M N 5.977 125.166 119.600 -0.685 0.000 2.061 341 M HA 0.158 4.638 4.480 0.000 0.000 0.346 341 M C 0.927 176.745 176.300 -0.802 0.000 1.112 341 M CA -0.188 54.775 55.300 -0.562 0.000 1.021 341 M CB 1.070 33.490 32.600 -0.300 0.000 1.530 341 M HN 0.846 nan 8.290 nan 0.000 0.437 342 S N 1.614 116.957 115.700 -0.594 0.000 2.607 342 S HA 0.038 4.508 4.470 0.000 0.000 0.224 342 S C 0.878 175.388 174.600 -0.149 0.000 0.969 342 S CA 0.500 58.480 58.200 -0.367 0.000 0.927 342 S CB 0.084 63.264 63.200 -0.033 0.000 0.772 342 S HN 0.537 nan 8.310 nan 0.000 0.533 343 K N 1.097 121.392 120.400 -0.176 0.000 2.413 343 K HA 0.378 4.698 4.320 0.000 0.000 0.204 343 K C 1.186 177.763 176.600 -0.040 0.000 1.041 343 K CA 0.389 56.633 56.287 -0.072 0.000 1.082 343 K CB 0.184 32.589 32.500 -0.160 0.000 0.871 343 K HN 0.469 nan 8.250 nan 0.000 0.535 344 G N 1.853 110.597 108.800 -0.094 0.000 2.698 344 G HA2 -0.311 3.649 3.960 0.000 0.000 0.233 344 G HA3 -0.311 3.649 3.960 0.000 0.000 0.233 344 G C -0.139 174.733 174.900 -0.048 0.000 1.352 344 G CA -0.105 44.964 45.100 -0.051 0.000 0.879 344 G HN 0.359 nan 8.290 nan 0.000 0.567 345 S N -0.658 115.033 115.700 -0.015 0.000 2.563 345 S HA 0.289 4.759 4.470 0.000 0.000 0.284 345 S C 1.614 176.232 174.600 0.030 0.000 1.331 345 S CA 0.471 58.664 58.200 -0.011 0.000 1.047 345 S CB 1.370 64.566 63.200 -0.007 0.000 0.859 345 S HN 2.008 nan 8.310 nan 0.000 0.514 346 L N 2.746 123.977 121.223 0.013 0.000 2.079 346 L HA -0.000 4.340 4.340 0.000 0.000 0.210 346 L C 2.061 179.008 176.870 0.129 0.000 1.081 346 L CA 1.616 56.497 54.840 0.069 0.000 0.752 346 L CB -1.181 40.895 42.059 0.028 0.000 0.896 346 L HN 0.842 nan 8.230 nan 0.000 0.433 347 L N -0.272 120.997 121.223 0.077 0.000 2.012 347 L HA -0.224 4.117 4.340 0.000 0.000 0.210 347 L C 2.098 179.020 176.870 0.087 0.000 1.073 347 L CA 2.019 56.906 54.840 0.078 0.000 0.748 347 L CB -1.046 41.039 42.059 0.043 0.000 0.891 347 L HN 0.344 nan 8.230 nan 0.000 0.431 348 D N -1.287 119.165 120.400 0.086 0.000 2.144 348 D HA -0.225 4.416 4.640 0.000 0.000 0.200 348 D C 2.054 178.426 176.300 0.121 0.000 0.978 348 D CA 1.250 55.300 54.000 0.083 0.000 0.833 348 D CB -0.334 40.507 40.800 0.068 0.000 0.961 348 D HN 0.370 nan 8.370 nan 0.000 0.470 349 F N 1.215 121.169 119.950 0.006 0.000 2.134 349 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 349 F C 2.118 177.931 175.800 0.021 0.000 1.097 349 F CA 0.980 58.988 58.000 0.013 0.000 1.264 349 F CB -0.174 38.830 39.000 0.008 0.000 1.001 349 F HN -0.127 nan 8.300 nan 0.000 0.479 350 L N -0.246 121.048 121.223 0.118 0.000 2.141 350 L HA -0.182 4.158 4.340 0.000 0.000 0.209 350 L C 2.129 178.976 176.870 -0.037 0.000 1.094 350 L CA 1.400 56.253 54.840 0.021 0.000 0.763 350 L CB -0.477 41.634 42.059 0.086 0.000 0.908 350 L HN 0.045 nan 8.230 nan 0.000 0.437 351 K N -0.364 120.029 120.400 -0.011 0.000 2.361 351 K HA 0.089 4.409 4.320 0.000 0.000 0.196 351 K C 1.230 177.803 176.600 -0.045 0.000 1.039 351 K CA 0.212 56.488 56.287 -0.019 0.000 1.001 351 K CB 0.132 32.638 32.500 0.010 0.000 0.795 351 K HN 0.272 nan 8.250 nan 0.000 0.495 352 G N 0.611 109.371 108.800 -0.068 0.000 2.516 352 G HA2 0.101 4.061 3.960 0.000 0.000 0.276 352 G HA3 0.101 4.061 3.960 0.000 0.000 0.276 352 G C 1.023 175.856 174.900 -0.112 0.000 1.390 352 G CA 0.357 45.411 45.100 -0.076 0.000 1.050 352 G HN 0.207 nan 8.290 nan 0.000 0.519 353 E N -1.163 118.989 120.200 -0.080 0.000 2.273 353 E HA -0.154 4.197 4.350 0.000 0.000 0.198 353 E C 2.191 178.767 176.600 -0.040 0.000 1.002 353 E CA 1.652 58.028 56.400 -0.040 0.000 0.828 353 E CB -0.322 29.388 29.700 0.017 0.000 0.747 353 E HN 0.348 nan 8.360 nan 0.000 0.491 354 M N -0.332 119.150 119.600 -0.197 0.000 2.476 354 M HA 0.143 4.624 4.480 0.000 0.000 0.262 354 M C 2.636 178.817 176.300 -0.197 0.000 1.111 354 M CA 0.987 56.150 55.300 -0.228 0.000 1.127 354 M CB -0.630 31.500 32.600 -0.784 0.000 1.376 354 M HN 0.438 nan 8.290 nan 0.000 0.465 355 G N 1.008 109.662 108.800 -0.242 0.000 2.442 355 G HA2 -0.266 3.695 3.960 0.000 0.000 0.219 355 G HA3 -0.266 3.695 3.960 0.000 0.000 0.219 355 G C 1.601 176.402 174.900 -0.165 0.000 1.141 355 G CA 1.216 46.215 45.100 -0.167 0.000 0.763 355 G HN 0.555 nan 8.290 nan 0.000 0.554 356 K N -0.650 119.575 120.400 -0.291 0.000 2.283 356 K HA -0.044 4.276 4.320 0.000 0.000 0.202 356 K C 1.723 178.043 176.600 -0.467 0.000 1.048 356 K CA 0.935 56.966 56.287 -0.427 0.000 0.948 356 K CB -0.255 31.889 32.500 -0.594 0.000 0.742 356 K HN 0.428 nan 8.250 nan 0.000 0.458 357 Y N 1.066 121.341 120.300 -0.042 0.000 2.509 357 Y HA 0.241 4.791 4.550 -0.000 0.000 0.270 357 Y C 0.562 176.462 175.900 -0.001 0.000 1.103 357 Y CA -0.435 57.653 58.100 -0.020 0.000 1.278 357 Y CB 0.162 38.608 38.460 -0.025 0.000 1.087 357 Y HN -0.160 nan 8.280 nan 0.000 0.542 358 L N 2.923 124.213 121.223 0.112 0.000 2.559 358 L HA 0.006 4.346 4.340 0.000 0.000 0.274 358 L C 0.395 177.315 176.870 0.082 0.000 1.205 358 L CA 0.429 55.326 54.840 0.095 0.000 0.907 358 L CB 0.110 42.214 42.059 0.076 0.000 1.153 358 L HN 0.137 nan 8.230 nan 0.000 0.490 359 R N 2.226 122.783 120.500 0.095 0.000 2.875 359 R HA 0.266 4.606 4.340 0.000 0.000 0.251 359 R C 0.819 177.179 176.300 0.099 0.000 1.123 359 R CA -1.053 55.113 56.100 0.110 0.000 1.064 359 R CB 0.676 31.061 30.300 0.140 0.000 1.205 359 R HN 0.371 nan 8.270 nan 0.000 0.503 360 L N 2.127 123.427 121.223 0.130 0.000 2.021 360 L HA -0.161 4.179 4.340 0.000 0.000 0.215 360 L C -0.942 175.988 176.870 0.101 0.000 1.074 360 L CA 2.291 57.189 54.840 0.098 0.000 0.760 360 L CB -1.162 40.952 42.059 0.091 0.000 0.889 360 L HN 0.500 nan 8.230 nan 0.000 0.433 361 P HA -0.184 nan 4.420 nan 0.000 0.215 361 P C 1.459 178.768 177.300 0.015 0.000 1.157 361 P CA 1.359 64.347 63.100 -0.188 0.000 0.868 361 P CB 0.016 31.469 31.700 -0.411 0.000 0.788 362 Q N -0.780 119.036 119.800 0.028 0.000 2.079 362 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 362 Q C 2.232 178.281 176.000 0.082 0.000 0.974 362 Q CA 1.291 57.133 55.803 0.065 0.000 0.840 362 Q CB -1.217 27.575 28.738 0.089 0.000 0.898 362 Q HN 0.228 nan 8.270 nan 0.000 0.430 363 L N -0.671 120.599 121.223 0.078 0.000 2.046 363 L HA -0.152 4.188 4.340 0.000 0.000 0.208 363 L C 2.138 179.032 176.870 0.040 0.000 1.077 363 L CA 0.710 55.586 54.840 0.061 0.000 0.747 363 L CB -0.497 41.589 42.059 0.046 0.000 0.896 363 L HN 0.095 nan 8.230 nan 0.000 0.432 364 V N -0.302 119.641 119.914 0.049 0.000 2.427 364 V HA -0.301 3.820 4.120 0.000 0.000 0.248 364 V C 2.293 178.426 176.094 0.065 0.000 1.051 364 V CA 1.918 64.222 62.300 0.005 0.000 1.048 364 V CB -0.509 31.266 31.823 -0.079 0.000 0.666 364 V HN 0.549 nan 8.190 nan 0.000 0.456 365 D N -0.217 120.243 120.400 0.100 0.000 2.117 365 D HA -0.197 4.444 4.640 0.000 0.000 0.197 365 D C 2.190 178.534 176.300 0.074 0.000 0.987 365 D CA 1.630 55.682 54.000 0.088 0.000 0.829 365 D CB 0.069 40.914 40.800 0.075 0.000 0.961 365 D HN 0.400 nan 8.370 nan 0.000 0.460 366 M N 0.602 120.242 119.600 0.067 0.000 2.086 366 M HA -0.125 4.355 4.480 0.000 0.000 0.261 366 M C 2.620 178.972 176.300 0.086 0.000 1.067 366 M CA 1.341 56.676 55.300 0.059 0.000 1.116 366 M CB -0.345 32.286 32.600 0.052 0.000 1.348 366 M HN -0.011 nan 8.290 nan 0.000 0.407 367 A N 0.848 123.723 122.820 0.091 0.000 1.892 367 A HA -0.158 4.162 4.320 0.000 0.000 0.218 367 A C 2.429 180.180 177.584 0.278 0.000 1.188 367 A CA 2.316 54.456 52.037 0.171 0.000 0.631 367 A CB -1.098 17.960 19.000 0.098 0.000 0.822 367 A HN 0.523 nan 8.150 nan 0.000 0.447 368 A N -0.910 122.014 122.820 0.173 0.000 1.908 368 A HA -0.257 4.063 4.320 0.000 0.000 0.218 368 A C 2.125 179.779 177.584 0.117 0.000 1.181 368 A CA 1.840 53.961 52.037 0.140 0.000 0.627 368 A CB -0.636 18.422 19.000 0.098 0.000 0.818 368 A HN 0.680 nan 8.150 nan 0.000 0.445 369 Q N -0.730 119.131 119.800 0.102 0.000 2.124 369 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 369 Q C 2.007 178.055 176.000 0.080 0.000 0.977 369 Q CA 1.493 57.345 55.803 0.082 0.000 0.850 369 Q CB -0.292 28.480 28.738 0.057 0.000 0.901 369 Q HN 0.763 nan 8.270 nan 0.000 0.429 370 I N 0.391 121.030 120.570 0.115 0.000 2.202 370 I HA -0.243 3.928 4.170 0.000 0.000 0.242 370 I C 2.421 178.560 176.117 0.037 0.000 1.091 370 I CA 0.852 62.221 61.300 0.115 0.000 1.368 370 I CB -0.409 37.730 38.000 0.232 0.000 1.058 370 I HN 0.147 nan 8.210 nan 0.000 0.410 371 A N 0.039 122.906 122.820 0.078 0.000 1.948 371 A HA -0.299 4.021 4.320 0.000 0.000 0.220 371 A C 2.492 180.013 177.584 -0.105 0.000 1.177 371 A CA 2.509 54.461 52.037 -0.141 0.000 0.636 371 A CB -0.911 18.042 19.000 -0.078 0.000 0.815 371 A HN 0.465 nan 8.150 nan 0.000 0.449 372 S N -0.668 115.022 115.700 -0.018 0.000 2.355 372 S HA 0.018 4.488 4.470 0.000 0.000 0.222 372 S C 2.126 176.648 174.600 -0.131 0.000 1.031 372 S CA 1.728 59.929 58.200 0.002 0.000 0.993 372 S CB -0.950 62.310 63.200 0.100 0.000 0.859 372 S HN 0.729 nan 8.310 nan 0.000 0.453 373 G N 2.241 110.961 108.800 -0.133 0.000 2.553 373 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 373 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 373 G C 1.514 176.259 174.900 -0.259 0.000 1.195 373 G CA 1.466 46.416 45.100 -0.249 0.000 0.779 373 G HN 0.459 nan 8.290 nan 0.000 0.577 374 M N 1.156 120.536 119.600 -0.367 0.000 2.202 374 M HA 0.032 4.513 4.480 0.000 0.000 0.262 374 M C 2.958 178.978 176.300 -0.467 0.000 1.063 374 M CA 1.063 55.965 55.300 -0.663 0.000 1.097 374 M CB -1.311 30.312 32.600 -1.628 0.000 1.382 374 M HN 0.346 nan 8.290 nan 0.000 0.413 375 A N -1.148 121.530 122.820 -0.236 0.000 1.969 375 A HA -0.207 4.113 4.320 0.000 0.000 0.218 375 A C 2.139 179.718 177.584 -0.008 0.000 1.169 375 A CA 1.199 53.234 52.037 -0.003 0.000 0.635 375 A CB -1.021 18.016 19.000 0.062 0.000 0.810 375 A HN 0.502 nan 8.150 nan 0.000 0.445 376 Y N 0.674 120.846 120.300 -0.214 0.000 2.114 376 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 376 Y C 2.336 178.189 175.900 -0.080 0.000 1.143 376 Y CA 2.082 60.068 58.100 -0.190 0.000 1.135 376 Y CB -0.481 37.695 38.460 -0.474 0.000 0.980 376 Y HN 0.056 nan 8.280 nan 0.000 0.499 377 V N 0.923 120.798 119.914 -0.066 0.000 2.324 377 V HA -0.360 3.760 4.120 0.000 0.000 0.250 377 V C 2.381 178.474 176.094 -0.001 0.000 1.060 377 V CA 2.340 64.622 62.300 -0.031 0.000 1.042 377 V CB -0.770 31.092 31.823 0.066 0.000 0.650 377 V HN 0.542 nan 8.190 nan 0.000 0.450 378 E N 0.184 120.390 120.200 0.010 0.000 2.012 378 E HA -0.259 4.092 4.350 0.000 0.000 0.197 378 E C 2.482 179.098 176.600 0.027 0.000 1.007 378 E CA 1.499 57.951 56.400 0.088 0.000 0.816 378 E CB -0.162 29.647 29.700 0.182 0.000 0.762 378 E HN 0.472 nan 8.360 nan 0.000 0.451 379 R N -0.543 119.942 120.500 -0.026 0.000 2.185 379 R HA -0.140 4.200 4.340 0.000 0.000 0.247 379 R C 2.129 178.377 176.300 -0.086 0.000 1.159 379 R CA 1.435 57.505 56.100 -0.051 0.000 0.988 379 R CB -0.134 30.126 30.300 -0.067 0.000 0.871 379 R HN 0.351 nan 8.270 nan 0.000 0.458 380 M N 0.249 119.764 119.600 -0.142 0.000 2.595 380 M HA 0.020 4.500 4.480 0.000 0.000 0.248 380 M C -0.019 176.332 176.300 0.085 0.000 1.119 380 M CA 0.463 55.730 55.300 -0.055 0.000 1.079 380 M CB -0.383 32.129 32.600 -0.147 0.000 1.472 380 M HN 0.094 nan 8.290 nan 0.000 0.501 381 N N 0.219 118.940 118.700 0.035 0.000 2.758 381 N HA -0.215 4.526 4.740 0.000 0.000 0.248 381 N C -1.214 174.225 175.510 -0.118 0.000 1.076 381 N CA 0.702 53.734 53.050 -0.029 0.000 0.696 381 N CB -1.772 36.663 38.487 -0.085 0.000 0.979 381 N HN 0.351 nan 8.380 nan 0.000 0.550 382 Y N -1.096 119.202 120.300 -0.003 0.000 2.567 382 Y HA 0.673 5.223 4.550 0.000 0.000 0.333 382 Y C 0.787 176.736 175.900 0.081 0.000 1.106 382 Y CA -0.760 57.358 58.100 0.030 0.000 1.157 382 Y CB 1.464 39.939 38.460 0.025 0.000 1.277 382 Y HN -0.143 nan 8.280 nan 0.000 0.490 383 V N 1.525 121.602 119.914 0.272 0.000 2.656 383 V HA 0.167 4.287 4.120 0.000 0.000 0.307 383 V C 0.423 176.677 176.094 0.266 0.000 1.051 383 V CA -0.746 61.703 62.300 0.248 0.000 0.893 383 V CB 1.521 33.457 31.823 0.188 0.000 0.999 383 V HN 0.914 nan 8.190 nan 0.000 0.426 384 H N 4.190 123.365 119.070 0.176 0.000 2.306 384 H HA 0.117 4.674 4.556 0.001 0.000 0.307 384 H C 1.332 176.709 175.328 0.082 0.000 1.061 384 H CA 1.877 57.992 56.048 0.112 0.000 1.359 384 H CB 0.431 30.203 29.762 0.016 0.000 1.407 384 H HN 0.725 nan 8.280 nan 0.000 0.517 385 R N -0.725 119.965 120.500 0.317 0.000 3.653 385 R HA -0.152 4.188 4.340 0.000 0.000 0.485 385 R C -0.447 176.062 176.300 0.348 0.000 0.840 385 R CA 1.179 57.429 56.100 0.251 0.000 1.409 385 R CB -1.539 28.722 30.300 -0.066 0.000 2.089 385 R HN 0.324 nan 8.270 nan 0.000 0.482 386 D N 0.515 121.196 120.400 0.467 0.000 2.908 386 D HA 0.151 4.791 4.640 0.000 0.000 0.361 386 D C -0.987 175.460 176.300 0.245 0.000 1.416 386 D CA -0.410 53.783 54.000 0.322 0.000 0.796 386 D CB 0.330 41.214 40.800 0.140 0.000 1.185 386 D HN 0.026 nan 8.370 nan 0.000 0.451 387 L N 2.574 123.892 121.223 0.160 0.000 2.418 387 L HA 0.403 4.743 4.340 0.000 0.000 0.274 387 L C -0.025 176.853 176.870 0.013 0.000 1.135 387 L CA 0.687 55.464 54.840 -0.105 0.000 0.870 387 L CB -0.175 41.873 42.059 -0.019 0.000 1.154 387 L HN 0.281 nan 8.230 nan 0.000 0.462 388 R N 3.429 123.860 120.500 -0.115 0.000 2.825 388 R HA 0.515 4.856 4.340 0.000 0.000 0.274 388 R C 0.019 176.236 176.300 -0.137 0.000 1.026 388 R CA -0.341 55.654 56.100 -0.175 0.000 0.867 388 R CB 0.063 29.794 30.300 -0.949 0.000 1.268 388 R HN 0.367 nan 8.270 nan 0.000 0.491 389 A N 1.182 123.992 122.820 -0.017 0.000 1.986 389 A HA -0.144 4.176 4.320 0.000 0.000 0.220 389 A C 2.113 179.667 177.584 -0.050 0.000 1.171 389 A CA 2.289 54.327 52.037 0.001 0.000 0.640 389 A CB -0.854 18.195 19.000 0.081 0.000 0.811 389 A HN 0.879 nan 8.150 nan 0.000 0.451 390 A N -0.623 122.129 122.820 -0.115 0.000 2.121 390 A HA -0.092 4.228 4.320 0.000 0.000 0.218 390 A C 1.560 179.083 177.584 -0.103 0.000 1.154 390 A CA 1.510 53.484 52.037 -0.105 0.000 0.679 390 A CB -0.335 18.575 19.000 -0.150 0.000 0.795 390 A HN 0.516 nan 8.150 nan 0.000 0.458 391 N N -0.528 118.096 118.700 -0.127 0.000 2.205 391 N HA 0.177 4.917 4.740 0.000 0.000 0.201 391 N C -0.322 175.114 175.510 -0.123 0.000 1.128 391 N CA 0.055 53.035 53.050 -0.117 0.000 0.867 391 N CB 0.496 38.913 38.487 -0.116 0.000 0.996 391 N HN 0.248 nan 8.380 nan 0.000 0.503 392 I N 1.463 121.973 120.570 -0.100 0.000 2.440 392 I HA 0.300 4.471 4.170 0.000 0.000 0.294 392 I C 0.400 176.471 176.117 -0.076 0.000 0.995 392 I CA -0.658 60.591 61.300 -0.086 0.000 1.306 392 I CB 0.990 38.955 38.000 -0.058 0.000 1.407 392 I HN -0.194 nan 8.210 nan 0.000 0.501 393 L N 5.494 126.667 121.223 -0.084 0.000 2.331 393 L HA 0.634 4.975 4.340 0.000 0.000 0.275 393 L C -0.431 176.353 176.870 -0.144 0.000 1.022 393 L CA -0.861 53.916 54.840 -0.106 0.000 0.812 393 L CB 2.109 44.105 42.059 -0.105 0.000 1.257 393 L HN 0.212 nan 8.230 nan 0.000 0.435 394 V N 1.134 120.927 119.914 -0.203 0.000 2.628 394 V HA 0.794 4.914 4.120 0.000 0.000 0.306 394 V C 0.393 176.316 176.094 -0.284 0.000 1.045 394 V CA -0.351 61.766 62.300 -0.305 0.000 0.905 394 V CB 1.557 33.030 31.823 -0.583 0.000 0.997 394 V HN 0.919 nan 8.190 nan 0.000 0.436 395 G N 1.859 110.511 108.800 -0.247 0.000 3.217 395 G HA2 0.561 4.521 3.960 0.000 0.000 0.213 395 G HA3 0.561 4.521 3.960 0.000 0.000 0.213 395 G C -0.672 174.138 174.900 -0.150 0.000 1.294 395 G CA -0.526 44.465 45.100 -0.182 0.000 0.987 395 G HN 0.513 nan 8.290 nan 0.000 0.584 396 E N 0.594 120.748 120.200 -0.077 0.000 2.418 396 E HA 0.033 4.383 4.350 0.000 0.000 0.261 396 E C 0.305 176.881 176.600 -0.040 0.000 1.070 396 E CA -0.026 56.351 56.400 -0.038 0.000 0.931 396 E CB 0.474 30.171 29.700 -0.005 0.000 0.954 396 E HN 0.512 nan 8.360 nan 0.000 0.439 397 N N 1.151 119.842 118.700 -0.016 0.000 2.708 397 N HA -0.265 4.475 4.740 0.000 0.000 0.249 397 N C -0.348 175.150 175.510 -0.019 0.000 1.097 397 N CA 0.889 53.936 53.050 -0.005 0.000 0.710 397 N CB -1.200 37.286 38.487 -0.000 0.000 1.032 397 N HN 0.639 nan 8.380 nan 0.000 0.551 398 L N -3.544 117.644 121.223 -0.058 0.000 3.865 398 L HA -0.277 4.063 4.340 0.000 0.000 0.408 398 L C -0.222 176.596 176.870 -0.087 0.000 1.209 398 L CA 0.284 55.070 54.840 -0.090 0.000 0.940 398 L CB -1.908 40.152 42.059 0.002 0.000 1.971 398 L HN 0.068 nan 8.230 nan 0.000 0.899 399 V N -0.019 119.839 119.914 -0.093 0.000 2.572 399 V HA 0.041 4.161 4.120 0.000 0.000 0.291 399 V C 0.800 176.831 176.094 -0.105 0.000 1.039 399 V CA 0.221 62.477 62.300 -0.073 0.000 1.055 399 V CB 1.241 33.030 31.823 -0.057 0.000 0.969 399 V HN 0.405 nan 8.190 nan 0.000 0.482 400 C N 6.083 125.344 119.300 -0.065 0.000 2.379 400 C HA 0.627 5.087 4.460 0.000 0.000 0.323 400 C C 0.089 175.060 174.990 -0.032 0.000 1.262 400 C CA -1.137 57.842 59.018 -0.064 0.000 1.581 400 C CB 0.897 28.617 27.740 -0.033 0.000 2.221 400 C HN 0.877 nan 8.230 nan 0.000 0.497 401 K N 2.270 122.645 120.400 -0.042 0.000 2.482 401 K HA 0.548 4.868 4.320 0.000 0.000 0.251 401 K C -1.086 175.500 176.600 -0.022 0.000 0.936 401 K CA -0.577 55.703 56.287 -0.012 0.000 0.791 401 K CB 2.125 34.620 32.500 -0.008 0.000 1.213 401 K HN 0.412 nan 8.250 nan 0.000 0.428 402 V N 2.513 122.421 119.914 -0.010 0.000 2.655 402 V HA 0.300 4.421 4.120 0.000 0.000 0.300 402 V C 0.332 176.397 176.094 -0.048 0.000 1.044 402 V CA 0.341 62.589 62.300 -0.087 0.000 1.095 402 V CB 0.822 32.570 31.823 -0.125 0.000 0.952 402 V HN 0.985 nan 8.190 nan 0.000 0.485 403 A N 3.291 126.000 122.820 -0.185 0.000 2.548 403 A HA 0.628 4.949 4.320 0.000 0.000 0.282 403 A C 0.054 177.479 177.584 -0.264 0.000 1.288 403 A CA -0.304 51.671 52.037 -0.103 0.000 0.748 403 A CB 0.577 19.554 19.000 -0.039 0.000 1.339 403 A HN 0.787 nan 8.150 nan 0.000 0.475 404 D N -0.943 119.398 120.400 -0.098 0.000 3.163 404 D HA -0.162 4.478 4.640 0.000 0.000 0.207 404 D C -0.796 175.326 176.300 -0.298 0.000 1.209 404 D CA 0.708 54.640 54.000 -0.114 0.000 0.905 404 D CB -0.651 40.097 40.800 -0.086 0.000 0.832 404 D HN 0.409 nan 8.370 nan 0.000 0.387 405 F N 0.568 120.403 119.950 -0.192 0.000 2.660 405 F HA 0.268 4.795 4.527 0.000 0.000 0.297 405 F C 2.339 177.952 175.800 -0.310 0.000 1.132 405 F CA 0.093 57.893 58.000 -0.334 0.000 1.372 405 F CB 0.388 39.245 39.000 -0.239 0.000 1.003 405 F HN 0.357 nan 8.300 nan 0.000 0.524 406 G N 0.370 109.072 108.800 -0.164 0.000 2.517 406 G HA2 -0.231 3.729 3.960 0.000 0.000 0.222 406 G HA3 -0.231 3.729 3.960 0.000 0.000 0.222 406 G C 1.430 176.205 174.900 -0.209 0.000 1.109 406 G CA 0.947 45.916 45.100 -0.218 0.000 0.746 406 G HN 0.455 nan 8.290 nan 0.000 0.576 407 L N 0.021 121.119 121.223 -0.209 0.000 2.766 407 L HA 0.433 4.773 4.340 0.000 0.000 0.242 407 L C 1.582 178.378 176.870 -0.124 0.000 1.136 407 L CA -0.387 54.354 54.840 -0.166 0.000 0.933 407 L CB 0.282 42.258 42.059 -0.137 0.000 1.241 407 L HN 0.201 nan 8.230 nan 0.000 0.522 408 A N 1.251 123.992 122.820 -0.131 0.000 2.448 408 A HA 0.709 5.029 4.320 0.000 0.000 0.239 408 A C 0.487 178.111 177.584 0.068 0.000 1.080 408 A CA 0.631 52.663 52.037 -0.009 0.000 0.779 408 A CB 0.202 19.277 19.000 0.124 0.000 1.026 408 A HN 0.371 nan 8.150 nan 0.000 0.499 409 R N -1.476 119.121 120.500 0.162 0.000 2.728 409 R HA 0.751 5.091 4.340 0.000 0.000 0.274 409 R C -0.292 176.041 176.300 0.055 0.000 1.032 409 R CA -0.060 56.114 56.100 0.124 0.000 0.866 409 R CB -0.274 30.039 30.300 0.022 0.000 1.263 409 R HN 2.433 nan 8.270 nan 0.000 0.475 423 K N 1.391 121.525 120.400 -0.443 0.000 2.235 423 K HA 0.798 5.119 4.320 0.000 0.000 0.266 423 K C -1.152 175.207 176.600 -0.401 0.000 0.980 423 K CA -0.337 55.787 56.287 -0.270 0.000 0.849 423 K CB 0.716 33.175 32.500 -0.069 0.000 1.098 423 K HN 0.847 nan 8.250 nan 0.000 0.445 424 F N 2.803 122.812 119.950 0.098 0.000 2.480 424 F HA 0.459 4.986 4.527 0.001 0.000 0.329 424 F C -1.668 174.222 175.800 0.151 0.000 1.091 424 F CA -2.667 55.412 58.000 0.132 0.000 0.972 424 F CB 2.309 41.451 39.000 0.236 0.000 1.150 424 F HN 0.381 nan 8.300 nan 0.000 0.467 425 P HA 0.093 nan 4.420 nan 0.000 0.273 425 P C 0.911 178.456 177.300 0.407 0.000 1.319 425 P CA -0.086 63.211 63.100 0.328 0.000 0.885 425 P CB 0.438 32.298 31.700 0.266 0.000 1.015 426 I N 3.067 123.809 120.570 0.287 0.000 2.185 426 I HA -0.255 3.915 4.170 0.000 0.000 0.246 426 I C 1.884 178.108 176.117 0.179 0.000 1.088 426 I CA 1.698 63.106 61.300 0.180 0.000 1.347 426 I CB -1.212 36.835 38.000 0.078 0.000 1.041 426 I HN 0.386 nan 8.210 nan 0.000 0.415 427 K N -1.043 119.504 120.400 0.246 0.000 2.362 427 K HA -0.141 4.179 4.320 0.000 0.000 0.200 427 K C 1.792 178.454 176.600 0.103 0.000 1.046 427 K CA 0.823 57.169 56.287 0.099 0.000 0.952 427 K CB -0.002 32.469 32.500 -0.049 0.000 0.753 427 K HN 0.439 nan 8.250 nan 0.000 0.466 428 W N 1.008 122.457 121.300 0.248 0.000 3.103 428 W HA 0.122 4.782 4.660 0.000 0.000 0.325 428 W C -0.070 176.655 176.519 0.343 0.000 1.170 428 W CA -0.083 57.445 57.345 0.306 0.000 1.712 428 W CB 0.570 30.179 29.460 0.247 0.000 1.068 428 W HN -0.191 nan 8.180 nan 0.000 0.592 429 T N 1.386 116.163 114.554 0.371 0.000 2.837 429 T HA 0.507 4.858 4.350 0.000 0.000 0.285 429 T C 0.306 174.804 174.700 -0.337 0.000 0.984 429 T CA -0.346 61.833 62.100 0.131 0.000 1.049 429 T CB 2.096 71.034 68.868 0.116 0.000 0.947 429 T HN -0.038 nan 8.240 nan 0.000 0.472 430 A N 4.956 127.412 122.820 -0.607 0.000 2.462 430 A HA 0.382 4.702 4.320 0.000 0.000 0.243 430 A C -1.188 175.862 177.584 -0.889 0.000 1.076 430 A CA -1.170 50.084 52.037 -1.305 0.000 0.773 430 A CB -0.132 18.441 19.000 -0.712 0.000 1.010 430 A HN 0.526 nan 8.150 nan 0.000 0.493 431 P HA -0.255 nan 4.420 nan 0.000 0.216 431 P C 1.461 178.481 177.300 -0.467 0.000 1.157 431 P CA 1.823 64.582 63.100 -0.568 0.000 0.880 431 P CB 0.087 31.514 31.700 -0.455 0.000 0.791 432 E N 0.071 120.048 120.200 -0.372 0.000 2.204 432 E HA -0.165 4.185 4.350 0.000 0.000 0.195 432 E C 1.790 178.185 176.600 -0.343 0.000 0.990 432 E CA 1.812 58.101 56.400 -0.185 0.000 0.821 432 E CB -1.078 28.576 29.700 -0.076 0.000 0.750 432 E HN 0.185 nan 8.360 nan 0.000 0.477 433 A N 1.669 124.140 122.820 -0.582 0.000 1.898 433 A HA 0.291 4.611 4.320 0.000 0.000 0.214 433 A C 2.490 179.527 177.584 -0.913 0.000 1.183 433 A CA 1.576 52.984 52.037 -1.049 0.000 0.622 433 A CB -0.570 17.579 19.000 -1.418 0.000 0.824 433 A HN 0.387 nan 8.150 nan 0.000 0.444 434 A N -0.421 122.042 122.820 -0.595 0.000 1.930 434 A HA 0.061 4.382 4.320 0.000 0.000 0.217 434 A C 2.115 179.493 177.584 -0.343 0.000 1.175 434 A CA 1.405 53.231 52.037 -0.352 0.000 0.627 434 A CB -0.432 18.409 19.000 -0.266 0.000 0.815 434 A HN 0.443 nan 8.150 nan 0.000 0.443 435 L N -2.942 117.966 121.223 -0.524 0.000 2.202 435 L HA 0.025 4.365 4.340 0.000 0.000 0.205 435 L C 1.191 177.616 176.870 -0.741 0.000 1.083 435 L CA 0.843 55.227 54.840 -0.761 0.000 0.790 435 L CB 0.036 41.336 42.059 -1.265 0.000 0.942 435 L HN 0.522 nan 8.230 nan 0.000 0.452 436 Y N -1.255 118.943 120.300 -0.170 0.000 2.717 436 Y HA 0.381 4.931 4.550 0.000 0.000 0.250 436 Y C 1.462 177.283 175.900 -0.132 0.000 1.149 436 Y CA -0.304 57.721 58.100 -0.125 0.000 1.211 436 Y CB 0.160 38.548 38.460 -0.121 0.000 1.289 436 Y HN 0.098 nan 8.280 nan 0.000 0.552 437 G N 0.905 109.633 108.800 -0.119 0.000 2.203 437 G HA2 -0.350 3.610 3.960 0.000 0.000 0.263 437 G HA3 -0.350 3.610 3.960 0.000 0.000 0.263 437 G C 0.694 175.538 174.900 -0.094 0.000 1.012 437 G CA 0.470 45.521 45.100 -0.081 0.000 0.749 437 G HN 0.638 nan 8.290 nan 0.000 0.512 438 R N -0.312 120.059 120.500 -0.215 0.000 3.701 438 R HA 0.632 4.973 4.340 0.000 0.000 0.210 438 R C 0.061 176.219 176.300 -0.237 0.000 1.598 438 R CA -0.259 55.763 56.100 -0.130 0.000 1.427 438 R CB -0.679 29.577 30.300 -0.074 0.000 1.339 438 R HN 0.414 nan 8.270 nan 0.000 0.720 439 F N 1.366 121.270 119.950 -0.077 0.000 2.472 439 F HA 0.407 4.934 4.527 0.000 0.000 0.364 439 F C 1.398 177.195 175.800 -0.004 0.000 1.090 439 F CA 0.787 58.748 58.000 -0.064 0.000 1.188 439 F CB 1.844 40.782 39.000 -0.103 0.000 1.105 439 F HN 0.560 nan 8.300 nan 0.000 0.536 440 T N 0.141 114.799 114.554 0.173 0.000 2.778 440 T HA 0.321 4.671 4.350 0.000 0.000 0.293 440 T C 0.613 175.429 174.700 0.194 0.000 1.144 440 T CA -0.757 61.433 62.100 0.151 0.000 1.010 440 T CB 0.983 69.903 68.868 0.086 0.000 1.325 440 T HN 0.359 nan 8.240 nan 0.000 0.515 441 I N 1.049 121.730 120.570 0.185 0.000 2.300 441 I HA -0.118 4.053 4.170 0.000 0.000 0.252 441 I C 1.997 178.243 176.117 0.215 0.000 1.119 441 I CA 1.662 63.113 61.300 0.251 0.000 1.384 441 I CB -0.319 37.820 38.000 0.232 0.000 1.062 441 I HN 0.540 nan 8.210 nan 0.000 0.426 442 K N 0.197 120.674 120.400 0.128 0.000 2.211 442 K HA -0.008 4.312 4.320 0.000 0.000 0.203 442 K C 2.255 178.953 176.600 0.163 0.000 1.050 442 K CA 1.413 57.755 56.287 0.091 0.000 0.945 442 K CB -0.746 31.787 32.500 0.054 0.000 0.732 442 K HN 0.572 nan 8.250 nan 0.000 0.451 443 S N 0.937 116.739 115.700 0.170 0.000 2.436 443 S HA -0.066 4.404 4.470 0.000 0.000 0.228 443 S C 1.367 176.182 174.600 0.357 0.000 1.014 443 S CA 0.704 59.023 58.200 0.198 0.000 0.950 443 S CB -0.067 63.145 63.200 0.019 0.000 0.784 443 S HN 0.107 nan 8.310 nan 0.000 0.504 444 D N 1.880 122.512 120.400 0.386 0.000 2.178 444 D HA -0.014 4.626 4.640 0.000 0.000 0.201 444 D C 2.034 178.674 176.300 0.566 0.000 0.980 444 D CA 0.722 55.028 54.000 0.510 0.000 0.842 444 D CB -0.478 40.650 40.800 0.546 0.000 0.948 444 D HN 0.310 nan 8.370 nan 0.000 0.472 445 V N 0.834 120.907 119.914 0.265 0.000 2.407 445 V HA -0.200 3.920 4.120 0.000 0.000 0.248 445 V C 2.160 178.412 176.094 0.262 0.000 1.055 445 V CA 1.183 63.457 62.300 -0.043 0.000 1.049 445 V CB -0.412 31.206 31.823 -0.341 0.000 0.662 445 V HN 0.387 nan 8.190 nan 0.000 0.455 446 W N 1.224 122.643 121.300 0.198 0.000 2.317 446 W HA -0.239 4.421 4.660 0.002 0.000 0.318 446 W C 2.591 179.367 176.519 0.429 0.000 1.227 446 W CA 2.385 59.928 57.345 0.331 0.000 1.269 446 W CB -0.620 28.993 29.460 0.255 0.000 1.155 446 W HN 0.348 nan 8.180 nan 0.000 0.484 447 S N 0.641 116.772 115.700 0.720 0.000 2.383 447 S HA -0.246 4.224 4.470 0.000 0.000 0.229 447 S C 1.566 176.480 174.600 0.524 0.000 1.030 447 S CA 1.611 60.198 58.200 0.645 0.000 1.002 447 S CB -1.157 62.395 63.200 0.586 0.000 0.829 447 S HN 0.318 nan 8.310 nan 0.000 0.467 448 F N 2.713 122.880 119.950 0.362 0.000 2.095 448 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 448 F C 2.356 178.251 175.800 0.158 0.000 1.104 448 F CA 1.375 59.542 58.000 0.278 0.000 1.232 448 F CB -1.021 38.199 39.000 0.366 0.000 0.987 448 F HN 0.234 nan 8.300 nan 0.000 0.475 449 G N 0.960 109.849 108.800 0.147 0.000 2.469 449 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 449 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 449 G C 1.655 176.669 174.900 0.191 0.000 1.150 449 G CA 1.171 46.188 45.100 -0.140 0.000 0.763 449 G HN 0.374 nan 8.290 nan 0.000 0.561 450 I N 0.598 121.411 120.570 0.404 0.000 2.252 450 I HA -0.074 4.096 4.170 0.000 0.000 0.245 450 I C 2.615 178.794 176.117 0.104 0.000 1.102 450 I CA 0.723 62.136 61.300 0.190 0.000 1.385 450 I CB -1.135 36.858 38.000 -0.012 0.000 1.064 450 I HN 0.175 nan 8.210 nan 0.000 0.414 451 L N 1.142 122.454 121.223 0.149 0.000 2.079 451 L HA -0.151 4.190 4.340 0.000 0.000 0.210 451 L C 2.330 179.137 176.870 -0.105 0.000 1.081 451 L CA 1.632 56.523 54.840 0.085 0.000 0.752 451 L CB -0.947 41.134 42.059 0.036 0.000 0.896 451 L HN 0.126 nan 8.230 nan 0.000 0.433 452 L N -0.458 120.599 121.223 -0.276 0.000 2.081 452 L HA -0.261 4.079 4.340 0.000 0.000 0.212 452 L C 2.516 179.329 176.870 -0.096 0.000 1.080 452 L CA 2.057 56.747 54.840 -0.251 0.000 0.754 452 L CB -1.137 40.728 42.059 -0.323 0.000 0.893 452 L HN 0.567 nan 8.230 nan 0.000 0.433 453 T N -4.026 110.513 114.554 -0.025 0.000 2.951 453 T HA -0.124 4.226 4.350 0.000 0.000 0.268 453 T C 1.554 176.250 174.700 -0.006 0.000 1.073 453 T CA 0.863 62.963 62.100 0.000 0.000 1.134 453 T CB -0.154 68.723 68.868 0.014 0.000 0.884 453 T HN 0.378 nan 8.240 nan 0.000 0.479 454 E N 0.970 121.182 120.200 0.020 0.000 2.072 454 E HA 0.029 4.379 4.350 0.000 0.000 0.191 454 E C 2.187 178.814 176.600 0.045 0.000 0.985 454 E CA 0.956 57.396 56.400 0.067 0.000 0.801 454 E CB -0.291 29.509 29.700 0.168 0.000 0.750 454 E HN 0.462 nan 8.360 nan 0.000 0.452 455 L N 0.710 121.943 121.223 0.016 0.000 2.046 455 L HA -0.150 4.190 4.340 0.000 0.000 0.208 455 L C 2.758 179.635 176.870 0.011 0.000 1.077 455 L CA 1.644 56.491 54.840 0.012 0.000 0.747 455 L CB -0.532 41.514 42.059 -0.021 0.000 0.896 455 L HN 0.288 nan 8.230 nan 0.000 0.432 456 T N -5.354 109.197 114.554 -0.005 0.000 3.113 456 T HA -0.044 4.306 4.350 0.000 0.000 0.256 456 T C 1.396 176.100 174.700 0.008 0.000 1.131 456 T CA 0.875 62.977 62.100 0.003 0.000 1.074 456 T CB -0.360 68.505 68.868 -0.005 0.000 0.944 456 T HN 0.407 nan 8.240 nan 0.000 0.516 457 T N -1.415 113.143 114.554 0.006 0.000 3.054 457 T HA 0.346 4.697 4.350 0.000 0.000 0.255 457 T C 0.517 175.222 174.700 0.008 0.000 1.035 457 T CA -0.560 61.542 62.100 0.003 0.000 0.941 457 T CB -0.453 68.412 68.868 -0.005 0.000 1.026 457 T HN 0.396 nan 8.240 nan 0.000 0.533 458 K N 0.792 121.202 120.400 0.016 0.000 3.125 458 K HA -0.127 4.193 4.320 0.000 0.000 0.268 458 K C 0.910 177.525 176.600 0.026 0.000 1.078 458 K CA 0.456 56.754 56.287 0.017 0.000 0.775 458 K CB -1.861 30.635 32.500 -0.006 0.000 1.253 458 K HN 0.907 nan 8.250 nan 0.000 0.486 459 G N -0.478 108.351 108.800 0.048 0.000 2.163 459 G HA2 -0.236 3.724 3.960 0.000 0.000 0.213 459 G HA3 -0.236 3.724 3.960 0.000 0.000 0.213 459 G C -0.194 174.753 174.900 0.079 0.000 0.991 459 G CA -0.245 44.898 45.100 0.073 0.000 0.653 459 G HN 0.112 nan 8.290 nan 0.000 0.518 460 R N 0.411 120.943 120.500 0.054 0.000 2.543 460 R HA 0.409 4.749 4.340 0.000 0.000 0.277 460 R C 0.824 177.161 176.300 0.061 0.000 1.074 460 R CA -0.459 55.668 56.100 0.045 0.000 1.076 460 R CB 0.666 30.973 30.300 0.012 0.000 0.993 460 R HN 0.200 nan 8.270 nan 0.000 0.459 461 V N 6.352 126.311 119.914 0.075 0.000 2.540 461 V HA 0.030 4.151 4.120 0.000 0.000 0.297 461 V C -1.422 174.635 176.094 -0.061 0.000 1.024 461 V CA -0.913 61.432 62.300 0.075 0.000 1.105 461 V CB 0.286 32.180 31.823 0.118 0.000 0.938 461 V HN 0.650 nan 8.190 nan 0.000 0.482 462 P HA -0.018 nan 4.420 nan 0.000 0.269 462 P C -0.507 176.686 177.300 -0.178 0.000 1.211 462 P CA 0.011 62.884 63.100 -0.379 0.000 0.781 462 P CB 0.027 31.325 31.700 -0.671 0.000 0.877 463 Y N -2.573 117.643 120.300 -0.140 0.000 3.001 463 Y HA -0.170 4.381 4.550 0.001 0.000 0.199 463 Y C -1.630 174.238 175.900 -0.054 0.000 1.320 463 Y CA -0.379 57.681 58.100 -0.067 0.000 0.974 463 Y CB -2.816 35.597 38.460 -0.078 0.000 1.291 463 Y HN 0.378 nan 8.280 nan 0.000 0.465 464 P HA 0.170 nan 4.420 nan 0.000 0.262 464 P C 1.220 178.541 177.300 0.035 0.000 1.182 464 P CA 1.866 64.983 63.100 0.028 0.000 0.761 464 P CB 0.878 32.583 31.700 0.008 0.000 0.795 465 G N 2.035 110.851 108.800 0.026 0.000 2.253 465 G HA2 -0.269 3.691 3.960 0.000 0.000 0.251 465 G HA3 -0.269 3.691 3.960 0.000 0.000 0.251 465 G C 0.048 174.948 174.900 -0.000 0.000 0.998 465 G CA -0.036 45.071 45.100 0.010 0.000 0.621 465 G HN 0.496 nan 8.290 nan 0.000 0.524 466 M N 1.700 121.305 119.600 0.008 0.000 2.209 466 M HA 0.586 5.066 4.480 0.000 0.000 0.355 466 M C 0.973 177.260 176.300 -0.022 0.000 1.171 466 M CA -0.862 54.423 55.300 -0.026 0.000 1.069 466 M CB 1.985 34.551 32.600 -0.056 0.000 1.622 466 M HN 0.396 nan 8.290 nan 0.000 0.459 467 V N 0.571 120.464 119.914 -0.036 0.000 3.214 467 V HA 0.290 4.410 4.120 0.000 0.000 0.306 467 V C 0.974 177.037 176.094 -0.052 0.000 1.078 467 V CA -0.558 61.727 62.300 -0.026 0.000 1.077 467 V CB 0.432 32.242 31.823 -0.022 0.000 1.121 467 V HN 0.866 nan 8.190 nan 0.000 0.468 468 N N 0.876 119.557 118.700 -0.031 0.000 2.061 468 N HA -0.205 4.535 4.740 0.000 0.000 0.193 468 N C 1.713 177.175 175.510 -0.080 0.000 1.030 468 N CA 2.189 55.211 53.050 -0.046 0.000 0.856 468 N CB -0.921 37.564 38.487 -0.004 0.000 1.023 468 N HN 0.816 nan 8.380 nan 0.000 0.424 469 R N 1.431 121.894 120.500 -0.063 0.000 2.105 469 R HA -0.053 4.287 4.340 0.000 0.000 0.239 469 R C 1.889 178.130 176.300 -0.097 0.000 1.135 469 R CA 1.475 57.533 56.100 -0.071 0.000 0.967 469 R CB -0.444 29.825 30.300 -0.051 0.000 0.861 469 R HN 0.445 nan 8.270 nan 0.000 0.442 470 E N -0.716 119.420 120.200 -0.106 0.000 2.152 470 E HA -0.095 4.255 4.350 0.000 0.000 0.192 470 E C 1.611 178.097 176.600 -0.190 0.000 0.983 470 E CA 1.033 57.355 56.400 -0.130 0.000 0.818 470 E CB 0.202 29.831 29.700 -0.118 0.000 0.758 470 E HN 0.222 nan 8.360 nan 0.000 0.467 471 V N 1.325 121.096 119.914 -0.238 0.000 2.307 471 V HA -0.236 3.884 4.120 0.000 0.000 0.245 471 V C 2.404 178.321 176.094 -0.295 0.000 1.045 471 V CA 1.369 63.432 62.300 -0.395 0.000 1.024 471 V CB -0.457 31.037 31.823 -0.549 0.000 0.651 471 V HN 0.323 nan 8.190 nan 0.000 0.449 472 L N 0.604 121.701 121.223 -0.209 0.000 2.012 472 L HA -0.193 4.147 4.340 0.000 0.000 0.210 472 L C 2.036 178.828 176.870 -0.130 0.000 1.073 472 L CA 2.200 56.941 54.840 -0.166 0.000 0.748 472 L CB -0.940 41.037 42.059 -0.136 0.000 0.891 472 L HN 0.309 nan 8.230 nan 0.000 0.431 473 D N -1.097 119.235 120.400 -0.114 0.000 2.117 473 D HA -0.159 4.481 4.640 0.000 0.000 0.197 473 D C 2.232 178.491 176.300 -0.068 0.000 0.987 473 D CA 0.990 54.939 54.000 -0.084 0.000 0.829 473 D CB -0.074 40.679 40.800 -0.077 0.000 0.961 473 D HN 0.417 nan 8.370 nan 0.000 0.460 474 Q N 0.089 119.833 119.800 -0.095 0.000 2.137 474 Q HA 0.006 4.346 4.340 0.000 0.000 0.198 474 Q C 2.440 178.482 176.000 0.070 0.000 0.960 474 Q CA 0.363 56.135 55.803 -0.052 0.000 0.847 474 Q CB -0.248 28.375 28.738 -0.192 0.000 0.915 474 Q HN 0.212 nan 8.270 nan 0.000 0.448 475 V N 1.727 121.656 119.914 0.026 0.000 2.490 475 V HA -0.195 3.926 4.120 0.000 0.000 0.250 475 V C 2.203 178.343 176.094 0.077 0.000 1.061 475 V CA 1.491 63.849 62.300 0.096 0.000 1.064 475 V CB -0.325 31.523 31.823 0.043 0.000 0.670 475 V HN 0.248 nan 8.190 nan 0.000 0.461 476 E N 0.682 120.889 120.200 0.011 0.000 2.106 476 E HA -0.139 4.212 4.350 0.000 0.000 0.192 476 E C 2.416 179.037 176.600 0.036 0.000 0.984 476 E CA 1.557 57.961 56.400 0.006 0.000 0.806 476 E CB -0.244 29.439 29.700 -0.029 0.000 0.750 476 E HN 0.647 nan 8.360 nan 0.000 0.458 477 R N 0.279 120.805 120.500 0.044 0.000 2.319 477 R HA 0.191 4.531 4.340 0.000 0.000 0.204 477 R C 1.603 177.955 176.300 0.087 0.000 0.954 477 R CA 1.180 57.312 56.100 0.054 0.000 1.066 477 R CB -0.877 29.447 30.300 0.040 0.000 0.991 477 R HN 0.322 nan 8.270 nan 0.000 0.486 478 G N -1.888 106.979 108.800 0.112 0.000 2.176 478 G HA2 -0.264 3.696 3.960 0.000 0.000 0.232 478 G HA3 -0.264 3.696 3.960 0.000 0.000 0.232 478 G C 0.114 175.103 174.900 0.149 0.000 0.986 478 G CA 0.096 45.270 45.100 0.123 0.000 0.643 478 G HN 0.837 nan 8.290 nan 0.000 0.522 479 Y N 2.720 123.057 120.300 0.061 0.000 2.511 479 Y HA 0.568 5.119 4.550 0.001 0.000 0.332 479 Y C 0.550 176.507 175.900 0.095 0.000 1.177 479 Y CA -0.052 58.090 58.100 0.069 0.000 1.422 479 Y CB 0.507 38.997 38.460 0.050 0.000 1.271 479 Y HN 0.194 nan 8.280 nan 0.000 0.550 480 R N 6.199 126.300 120.500 -0.666 0.000 2.686 480 R HA 0.324 4.665 4.340 0.000 0.000 0.283 480 R C -0.811 175.023 176.300 -0.777 0.000 0.978 480 R CA -1.180 54.623 56.100 -0.495 0.000 0.897 480 R CB 1.710 31.960 30.300 -0.083 0.000 1.192 480 R HN 0.876 nan 8.270 nan 0.000 0.457 481 M N 4.452 123.721 119.600 -0.552 0.000 2.261 481 M HA 0.043 4.524 4.480 0.000 0.000 0.350 481 M C -1.592 174.714 176.300 0.009 0.000 1.343 481 M CA -0.428 54.684 55.300 -0.314 0.000 1.003 481 M CB 0.169 32.534 32.600 -0.391 0.000 1.848 481 M HN 0.191 nan 8.290 nan 0.000 0.456 482 P HA 0.062 nan 4.420 nan 0.000 0.279 482 P C -0.655 176.414 177.300 -0.384 0.000 1.282 482 P CA -0.702 62.312 63.100 -0.143 0.000 0.788 482 P CB 0.520 32.153 31.700 -0.111 0.000 1.139 483 C N 1.941 120.746 119.300 -0.825 0.000 2.592 483 C HA 0.153 4.613 4.460 0.000 0.000 0.408 483 C C -1.898 172.949 174.990 -0.238 0.000 1.436 483 C CA -0.893 57.711 59.018 -0.690 0.000 1.595 483 C CB -1.766 25.647 27.740 -0.544 0.000 2.487 483 C HN 0.379 nan 8.230 nan 0.000 0.610 484 P HA 0.173 nan 4.420 nan 0.000 0.266 484 P C -2.343 174.933 177.300 -0.039 0.000 1.195 484 P CA -0.607 62.460 63.100 -0.054 0.000 0.768 484 P CB -0.047 31.642 31.700 -0.018 0.000 0.838 485 P HA -0.085 nan 4.420 nan 0.000 0.264 485 P C 0.262 177.567 177.300 0.008 0.000 1.183 485 P CA 0.612 63.704 63.100 -0.013 0.000 0.763 485 P CB 0.308 32.002 31.700 -0.010 0.000 0.807 486 E N -2.143 118.068 120.200 0.018 0.000 3.870 486 E HA -0.247 4.103 4.350 0.000 0.000 0.329 486 E C 0.212 176.859 176.600 0.078 0.000 0.702 486 E CA 0.719 57.148 56.400 0.048 0.000 1.174 486 E CB -1.697 28.034 29.700 0.052 0.000 1.619 486 E HN 0.588 nan 8.360 nan 0.000 0.441 487 C N 2.102 121.436 119.300 0.056 0.000 2.585 487 C HA 0.361 4.821 4.460 0.000 0.000 0.406 487 C C -2.037 173.008 174.990 0.091 0.000 1.312 487 C CA -1.548 57.515 59.018 0.074 0.000 1.924 487 C CB -0.185 27.577 27.740 0.037 0.000 2.578 487 C HN 0.040 nan 8.230 nan 0.000 0.580 488 P HA 0.275 nan 4.420 nan 0.000 0.271 488 P C 0.658 178.042 177.300 0.140 0.000 1.216 488 P CA 0.610 63.803 63.100 0.155 0.000 0.776 488 P CB 0.465 32.303 31.700 0.230 0.000 0.881 489 E N 1.672 121.942 120.200 0.115 0.000 2.171 489 E HA -0.252 4.098 4.350 0.000 0.000 0.197 489 E C 1.892 178.575 176.600 0.138 0.000 0.997 489 E CA 2.212 58.685 56.400 0.121 0.000 0.810 489 E CB -1.513 28.239 29.700 0.087 0.000 0.738 489 E HN 0.607 nan 8.360 nan 0.000 0.467 490 S N -0.032 115.762 115.700 0.156 0.000 2.382 490 S HA -0.080 4.391 4.470 0.000 0.000 0.228 490 S C 2.103 176.855 174.600 0.253 0.000 1.027 490 S CA 1.421 59.746 58.200 0.208 0.000 0.991 490 S CB -0.286 63.050 63.200 0.226 0.000 0.823 490 S HN 0.400 nan 8.310 nan 0.000 0.469 491 L N 1.503 122.871 121.223 0.241 0.000 2.179 491 L HA 0.076 4.416 4.340 0.000 0.000 0.208 491 L C 2.531 179.390 176.870 -0.018 0.000 1.096 491 L CA 1.763 56.664 54.840 0.102 0.000 0.779 491 L CB -0.933 41.128 42.059 0.003 0.000 0.922 491 L HN 0.545 nan 8.230 nan 0.000 0.443 492 H N -1.332 117.695 119.070 -0.072 0.000 2.428 492 H HA -0.157 4.399 4.556 -0.000 0.000 0.296 492 H C 1.653 176.860 175.328 -0.203 0.000 1.062 492 H CA 1.485 57.449 56.048 -0.141 0.000 1.350 492 H CB 0.318 30.038 29.762 -0.071 0.000 1.403 492 H HN 0.483 nan 8.280 nan 0.000 0.533 493 D N 0.419 120.710 120.400 -0.182 0.000 2.123 493 D HA -0.169 4.471 4.640 0.000 0.000 0.196 493 D C 2.391 178.472 176.300 -0.365 0.000 0.992 493 D CA 0.937 54.788 54.000 -0.247 0.000 0.833 493 D CB -0.234 40.513 40.800 -0.088 0.000 0.954 493 D HN 0.333 nan 8.370 nan 0.000 0.455 494 L N -0.142 120.869 121.223 -0.353 0.000 2.046 494 L HA -0.046 4.295 4.340 0.000 0.000 0.208 494 L C 2.318 178.847 176.870 -0.568 0.000 1.077 494 L CA 1.499 56.065 54.840 -0.456 0.000 0.747 494 L CB -0.464 41.304 42.059 -0.485 0.000 0.896 494 L HN 0.159 nan 8.230 nan 0.000 0.432 495 M N -1.860 117.318 119.600 -0.702 0.000 2.073 495 M HA -0.318 4.162 4.480 0.000 0.000 0.258 495 M C 2.418 177.769 176.300 -1.583 0.000 1.070 495 M CA 2.144 56.697 55.300 -1.246 0.000 1.103 495 M CB -0.910 30.899 32.600 -1.318 0.000 1.321 495 M HN 0.368 nan 8.290 nan 0.000 0.405 496 C N 0.338 118.989 119.300 -1.082 0.000 2.413 496 C HA -0.174 4.286 4.460 0.000 0.000 0.277 496 C C 2.710 177.416 174.990 -0.472 0.000 1.265 496 C CA 0.986 59.605 59.018 -0.665 0.000 1.752 496 C CB -1.241 26.215 27.740 -0.474 0.000 1.998 496 C HN 0.573 nan 8.230 nan 0.000 0.489 497 Q N -0.869 118.656 119.800 -0.459 0.000 2.124 497 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 497 Q C 2.309 178.104 176.000 -0.342 0.000 0.977 497 Q CA 1.689 57.287 55.803 -0.341 0.000 0.850 497 Q CB -0.346 28.190 28.738 -0.335 0.000 0.901 497 Q HN 0.719 nan 8.270 nan 0.000 0.429 498 C N -0.332 118.662 119.300 -0.509 0.000 2.419 498 C HA -0.107 4.353 4.460 0.000 0.000 0.281 498 C C 1.325 176.090 174.990 -0.374 0.000 1.336 498 C CA 0.150 58.895 59.018 -0.456 0.000 1.770 498 C CB -0.769 26.604 27.740 -0.611 0.000 1.929 498 C HN 0.624 nan 8.230 nan 0.000 0.509 499 W N 1.246 122.247 121.300 -0.498 0.000 3.194 499 W HA 0.331 4.993 4.660 0.003 0.000 0.408 499 W C 0.650 177.058 176.519 -0.186 0.000 1.072 499 W CA -0.977 55.874 57.345 -0.823 0.000 1.953 499 W CB -1.091 27.695 29.460 -1.124 0.000 1.091 499 W HN 0.307 nan 8.180 nan 0.000 0.699 500 R N 1.026 121.589 120.500 0.104 0.000 2.623 500 R HA 0.130 4.471 4.340 0.000 0.000 0.271 500 R C 1.743 178.207 176.300 0.274 0.000 1.043 500 R CA 0.787 56.967 56.100 0.135 0.000 1.083 500 R CB 0.510 30.828 30.300 0.030 0.000 0.974 500 R HN 0.089 nan 8.270 nan 0.000 0.436 501 K N 2.423 122.949 120.400 0.209 0.000 2.063 501 K HA -0.120 4.200 4.320 0.000 0.000 0.208 501 K C 0.493 177.164 176.600 0.120 0.000 1.048 501 K CA 1.646 58.043 56.287 0.183 0.000 0.928 501 K CB -0.401 32.168 32.500 0.115 0.000 0.713 501 K HN 0.603 nan 8.250 nan 0.000 0.442 502 D N 0.434 120.883 120.400 0.083 0.000 2.336 502 D HA 0.187 4.828 4.640 0.000 0.000 0.249 502 D C -1.834 174.498 176.300 0.052 0.000 1.213 502 D CA -2.217 51.810 54.000 0.046 0.000 0.870 502 D CB 1.491 42.302 40.800 0.018 0.000 1.076 502 D HN 0.025 nan 8.370 nan 0.000 0.483 503 P HA -0.204 nan 4.420 nan 0.000 0.218 503 P C 0.821 178.132 177.300 0.020 0.000 1.154 503 P CA 1.388 64.519 63.100 0.051 0.000 0.872 503 P CB 0.365 32.080 31.700 0.025 0.000 0.790 504 E N -0.872 119.328 120.200 0.001 0.000 2.347 504 E HA -0.123 4.228 4.350 0.000 0.000 0.196 504 E C 1.714 178.292 176.600 -0.037 0.000 1.008 504 E CA 0.682 57.072 56.400 -0.017 0.000 0.852 504 E CB -0.567 29.123 29.700 -0.017 0.000 0.783 504 E HN 0.321 nan 8.360 nan 0.000 0.505 505 E N 0.688 120.868 120.200 -0.034 0.000 2.385 505 E HA 0.037 4.388 4.350 0.000 0.000 0.194 505 E C 0.207 176.750 176.600 -0.095 0.000 1.013 505 E CA 0.162 56.526 56.400 -0.061 0.000 0.866 505 E CB 0.105 29.778 29.700 -0.045 0.000 0.832 505 E HN 0.248 nan 8.360 nan 0.000 0.500 506 R N 2.145 122.602 120.500 -0.072 0.000 2.679 506 R HA 0.088 4.429 4.340 0.000 0.000 0.268 506 R C -2.061 174.130 176.300 -0.181 0.000 1.044 506 R CA -1.100 54.931 56.100 -0.115 0.000 1.105 506 R CB -0.242 30.030 30.300 -0.047 0.000 0.989 506 R HN -0.013 nan 8.270 nan 0.000 0.447 507 P HA -0.008 nan 4.420 nan 0.000 0.274 507 P C -0.266 176.887 177.300 -0.245 0.000 1.246 507 P CA -0.352 62.575 63.100 -0.289 0.000 0.795 507 P CB 0.574 32.067 31.700 -0.344 0.000 1.006 508 T N -1.837 112.626 114.554 -0.151 0.000 2.828 508 T HA 0.182 4.532 4.350 0.000 0.000 0.290 508 T C 1.014 175.626 174.700 -0.146 0.000 1.019 508 T CA -0.077 61.952 62.100 -0.119 0.000 1.031 508 T CB -0.126 68.748 68.868 0.009 0.000 1.001 508 T HN 0.110 nan 8.240 nan 0.000 0.531 509 F N 0.068 119.994 119.950 -0.040 0.000 2.259 509 F HA 0.112 4.640 4.527 0.000 0.000 0.298 509 F C 2.640 178.401 175.800 -0.065 0.000 1.088 509 F CA 1.236 59.162 58.000 -0.124 0.000 1.358 509 F CB -0.539 38.369 39.000 -0.153 0.000 1.040 509 F HN 0.852 nan 8.300 nan 0.000 0.505 510 E N -0.365 119.937 120.200 0.170 0.000 2.058 510 E HA -0.332 4.018 4.350 0.000 0.000 0.194 510 E C 2.228 178.895 176.600 0.111 0.000 0.997 510 E CA 1.673 58.146 56.400 0.122 0.000 0.801 510 E CB -0.513 29.254 29.700 0.112 0.000 0.746 510 E HN 0.527 nan 8.360 nan 0.000 0.450 511 Y N 0.958 121.263 120.300 0.009 0.000 2.181 511 Y HA -0.170 4.379 4.550 -0.002 0.000 0.288 511 Y C 1.936 177.856 175.900 0.033 0.000 1.146 511 Y CA 1.636 59.742 58.100 0.010 0.000 1.164 511 Y CB -0.140 38.296 38.460 -0.040 0.000 0.982 511 Y HN 0.038 nan 8.280 nan 0.000 0.515 512 L N 0.178 121.429 121.223 0.047 0.000 2.017 512 L HA -0.262 4.078 4.340 0.000 0.000 0.208 512 L C 2.729 179.602 176.870 0.006 0.000 1.073 512 L CA 1.930 56.755 54.840 -0.025 0.000 0.745 512 L CB -0.769 41.199 42.059 -0.152 0.000 0.894 512 L HN 0.327 nan 8.230 nan 0.000 0.432 513 Q N 0.168 119.976 119.800 0.015 0.000 2.030 513 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 513 Q C 2.257 178.271 176.000 0.024 0.000 0.986 513 Q CA 2.207 58.032 55.803 0.037 0.000 0.843 513 Q CB -0.137 28.630 28.738 0.047 0.000 0.904 513 Q HN 0.509 nan 8.270 nan 0.000 0.420 514 A N 0.135 122.944 122.820 -0.018 0.000 1.933 514 A HA -0.176 4.145 4.320 0.000 0.000 0.218 514 A C 1.866 179.407 177.584 -0.072 0.000 1.175 514 A CA 1.271 53.283 52.037 -0.042 0.000 0.628 514 A CB -0.971 17.997 19.000 -0.054 0.000 0.814 514 A HN 0.639 nan 8.150 nan 0.000 0.444 515 F N 0.543 120.308 119.950 -0.309 0.000 2.134 515 F HA -0.144 4.383 4.527 0.001 0.000 0.299 515 F C 1.860 177.612 175.800 -0.079 0.000 1.097 515 F CA 1.791 59.620 58.000 -0.284 0.000 1.264 515 F CB -0.236 38.467 39.000 -0.494 0.000 1.001 515 F HN 0.148 nan 8.300 nan 0.000 0.479 516 L N 0.090 121.391 121.223 0.131 0.000 2.005 516 L HA -0.183 4.157 4.340 0.000 0.000 0.207 516 L C 2.434 179.308 176.870 0.007 0.000 1.072 516 L CA 1.678 56.555 54.840 0.061 0.000 0.744 516 L CB -0.923 41.214 42.059 0.129 0.000 0.895 516 L HN 0.097 nan 8.230 nan 0.000 0.433 517 E N 0.089 120.305 120.200 0.026 0.000 2.136 517 E HA -0.279 4.071 4.350 0.000 0.000 0.202 517 E C 1.307 177.913 176.600 0.010 0.000 1.019 517 E CA 1.736 58.154 56.400 0.031 0.000 0.819 517 E CB -0.087 29.628 29.700 0.025 0.000 0.739 517 E HN 0.447 nan 8.360 nan 0.000 0.458 518 D N -1.148 119.213 120.400 -0.066 0.000 2.339 518 D HA -0.035 4.605 4.640 0.000 0.000 0.217 518 D C 1.133 177.330 176.300 -0.172 0.000 1.050 518 D CA 0.025 53.964 54.000 -0.101 0.000 0.856 518 D CB -0.076 40.643 40.800 -0.135 0.000 0.922 518 D HN 0.167 nan 8.370 nan 0.000 0.518 519 Y N 0.701 120.762 120.300 -0.398 0.000 2.030 519 Y HA -0.328 4.226 4.550 0.005 0.000 0.272 519 Y C 1.475 177.046 175.900 -0.549 0.000 1.185 519 Y CA 1.781 59.490 58.100 -0.651 0.000 1.120 519 Y CB -0.461 37.516 38.460 -0.805 0.000 0.955 519 Y HN -0.063 nan 8.280 nan 0.000 0.495 520 F N -1.317 118.565 119.950 -0.113 0.000 2.811 520 F HA -0.014 4.513 4.527 -0.001 0.000 0.301 520 F C 2.031 177.757 175.800 -0.123 0.000 1.151 520 F CA 1.198 59.118 58.000 -0.133 0.000 1.412 520 F CB -0.296 38.688 39.000 -0.027 0.000 1.113 520 F HN -0.030 nan 8.300 nan 0.000 0.579 521 T N -2.645 111.892 114.554 -0.028 0.000 3.056 521 T HA 0.002 4.353 4.350 0.000 0.000 0.241 521 T C 1.992 176.623 174.700 -0.115 0.000 1.006 521 T CA 0.871 62.946 62.100 -0.042 0.000 1.115 521 T CB 0.070 68.927 68.868 -0.018 0.000 0.939 521 T HN 0.023 nan 8.240 nan 0.000 0.462 522 S N 0.656 116.238 115.700 -0.198 0.000 2.483 522 S HA 0.099 4.569 4.470 0.000 0.000 0.221 522 S C 1.857 176.296 174.600 -0.269 0.000 1.030 522 S CA 0.489 58.568 58.200 -0.201 0.000 0.925 522 S CB 0.167 63.246 63.200 -0.203 0.000 0.795 522 S HN 0.447 nan 8.310 nan 0.000 0.511 523 T N 0.534 114.815 114.554 -0.455 0.000 3.138 523 T HA 0.208 4.558 4.350 0.000 0.000 0.245 523 T C 0.162 174.548 174.700 -0.524 0.000 0.982 523 T CA 0.141 61.913 62.100 -0.548 0.000 1.134 523 T CB 0.208 68.504 68.868 -0.953 0.000 1.032 523 T HN -0.002 nan 8.240 nan 0.000 0.442 524 E N 1.996 121.772 120.200 -0.707 0.000 3.406 524 E HA 0.234 4.584 4.350 0.000 0.000 0.210 524 E C -2.031 174.515 176.600 -0.089 0.000 1.167 524 E CA -1.851 54.327 56.400 -0.370 0.000 1.132 524 E CB 1.239 30.695 29.700 -0.408 0.000 1.309 524 E HN 0.313 nan 8.360 nan 0.000 0.424 525 P HA -0.107 nan 4.420 nan 0.000 0.223 525 P C 0.583 177.936 177.300 0.087 0.000 1.151 525 P CA 0.951 64.066 63.100 0.026 0.000 0.787 525 P CB 0.547 32.240 31.700 -0.012 0.000 0.788 526 Q N -0.944 118.905 119.800 0.081 0.000 2.211 526 Q HA 0.081 4.421 4.340 0.000 0.000 0.231 526 Q C 0.087 176.153 176.000 0.110 0.000 0.865 526 Q CA -0.835 55.012 55.803 0.074 0.000 0.997 526 Q CB -0.772 27.985 28.738 0.032 0.000 1.101 526 Q HN 0.393 nan 8.270 nan 0.000 0.468 527 Y N 2.598 122.955 120.300 0.094 0.000 2.717 527 Y HA -0.090 4.459 4.550 -0.001 0.000 0.330 527 Y C -0.120 175.836 175.900 0.092 0.000 1.217 527 Y CA 0.672 58.861 58.100 0.148 0.000 1.506 527 Y CB 0.537 39.205 38.460 0.347 0.000 1.268 527 Y HN 0.037 nan 8.280 nan 0.000 0.561 528 Q N 8.063 127.366 119.800 -0.829 0.000 2.365 528 Q HA 0.363 4.704 4.340 0.000 0.000 0.269 528 Q C -2.596 172.797 176.000 -1.012 0.000 1.061 528 Q CA -2.199 53.154 55.803 -0.750 0.000 0.816 528 Q CB 1.874 30.428 28.738 -0.308 0.000 1.325 528 Q HN 0.564 nan 8.270 nan 0.000 0.446 529 P HA 0.120 nan 4.420 nan 0.000 0.271 529 P C -0.226 177.000 177.300 -0.122 0.000 1.216 529 P CA 0.170 63.129 63.100 -0.234 0.000 0.771 529 P CB 0.846 32.514 31.700 -0.054 0.000 0.864 530 G N 1.586 110.371 108.800 -0.026 0.000 2.828 530 G HA2 0.168 4.128 3.960 0.000 0.000 0.244 530 G HA3 0.168 4.128 3.960 0.000 0.000 0.244 530 G C 0.695 175.602 174.900 0.011 0.000 1.365 530 G CA -0.230 44.865 45.100 -0.008 0.000 1.041 530 G HN 0.401 nan 8.290 nan 0.000 0.560 531 E N -0.663 119.542 120.200 0.008 0.000 2.106 531 E HA -0.054 4.296 4.350 0.000 0.000 0.192 531 E C 1.953 178.557 176.600 0.005 0.000 0.984 531 E CA 1.695 58.097 56.400 0.003 0.000 0.806 531 E CB 0.116 29.814 29.700 -0.004 0.000 0.750 531 E HN 0.490 nan 8.360 nan 0.000 0.458 532 N N -1.339 117.371 118.700 0.017 0.000 2.516 532 N HA 0.146 4.887 4.740 0.000 0.000 0.197 532 N C 0.229 175.767 175.510 0.048 0.000 1.064 532 N CA 0.134 53.193 53.050 0.015 0.000 0.866 532 N CB 1.105 39.594 38.487 0.004 0.000 1.255 532 N HN 0.076 nan 8.380 nan 0.000 0.447 533 L N 0.000 121.273 121.223 0.084 0.000 2.949 533 L HA 0.000 4.340 4.340 0.000 0.000 0.249 533 L CA 0.000 54.927 54.840 0.144 0.000 0.813 533 L CB 0.000 42.143 42.059 0.140 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502