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 1zx5_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXELPSFIFQ AQENLVERPW GGEWIALLKG FRQSGIGESW EFSAHTSRPS DATA SEQUENCE TVLVKGQQLS XIELFSKHRD ELLGRAAEKF SKFPILVRLI DAASPTQVHV DATA SEQUENCE HPSDKAAESL GEAEGGVESA WLVFNKGKAY AGFKEDVKIE ELEEKLKEED DATA SEQUENCE FDFKTLLNTF ETTPYDTFVI RPGIPHAGEG LRVLEVSSNS TLAYFFNEND DATA SEQUENCE WEKVKKVLNT KKVEEFEVKG KKGXAETENF GLEVVDVTGT AEIKTGGVXN DATA SEQUENCE ILYAAEGYFI LRGKETADLH RGYSCLVPAS TDSFTVESER GKIVRIYLKV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.905 174.900 0.008 0.000 0.946 0 G CA 0.000 45.110 45.100 0.017 0.000 0.502 3 L N 4.183 125.317 121.223 -0.149 0.000 2.357 3 L HA 0.461 4.801 4.340 -0.000 0.000 0.273 3 L C -2.070 174.710 176.870 -0.151 0.000 1.080 3 L CA -1.981 52.747 54.840 -0.188 0.000 0.803 3 L CB 0.266 42.188 42.059 -0.228 0.000 1.174 3 L HN -0.116 nan 8.230 nan 0.000 0.443 4 P HA 0.119 nan 4.420 nan 0.000 0.275 4 P C 0.122 177.250 177.300 -0.286 0.000 1.266 4 P CA -0.403 62.599 63.100 -0.164 0.000 0.793 4 P CB 0.813 32.459 31.700 -0.091 0.000 1.074 5 S N -0.971 114.444 115.700 -0.474 0.000 2.402 5 S HA 0.012 4.482 4.470 -0.000 0.000 0.229 5 S C 0.307 174.314 174.600 -0.988 0.000 1.021 5 S CA 1.272 58.938 58.200 -0.889 0.000 0.974 5 S CB -0.543 61.772 63.200 -1.475 0.000 0.800 5 S HN 0.399 nan 8.310 nan 0.000 0.484 6 F N 0.599 120.406 119.950 -0.239 0.000 2.499 6 F HA 0.552 5.079 4.527 -0.000 0.000 0.333 6 F C -0.429 175.121 175.800 -0.416 0.000 1.138 6 F CA -1.228 56.533 58.000 -0.397 0.000 0.945 6 F CB 0.678 39.485 39.000 -0.321 0.000 1.181 6 F HN -0.152 nan 8.300 nan 0.000 0.435 7 I N 3.854 124.203 120.570 -0.367 0.000 2.404 7 I HA 0.452 4.622 4.170 -0.000 0.000 0.293 7 I C -0.875 175.084 176.117 -0.262 0.000 0.992 7 I CA -0.571 60.600 61.300 -0.214 0.000 1.149 7 I CB 1.380 39.297 38.000 -0.138 0.000 1.315 7 I HN 0.344 nan 8.210 nan 0.000 0.446 8 F N 3.117 123.243 119.950 0.294 0.000 2.523 8 F HA 0.419 4.946 4.527 -0.000 0.000 0.329 8 F C 0.475 176.469 175.800 0.323 0.000 1.061 8 F CA -0.703 57.516 58.000 0.364 0.000 0.967 8 F CB 1.082 40.196 39.000 0.190 0.000 1.218 8 F HN 0.335 nan 8.300 nan 0.000 0.480 9 Q N 0.848 120.835 119.800 0.311 0.000 2.332 9 Q HA 0.301 4.641 4.340 -0.000 0.000 0.263 9 Q C 0.671 176.749 176.000 0.131 0.000 0.979 9 Q CA 0.017 55.862 55.803 0.069 0.000 0.885 9 Q CB 1.489 30.129 28.738 -0.162 0.000 1.218 9 Q HN 0.900 nan 8.270 nan 0.000 0.405 10 A N 3.343 126.219 122.820 0.094 0.000 1.968 10 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 10 A C 0.484 178.087 177.584 0.032 0.000 1.169 10 A CA 1.272 53.349 52.037 0.066 0.000 0.638 10 A CB 0.360 19.393 19.000 0.055 0.000 0.812 10 A HN 0.712 nan 8.150 nan 0.000 0.446 11 Q N -1.169 118.642 119.800 0.018 0.000 2.501 11 Q HA 0.378 4.718 4.340 -0.000 0.000 0.288 11 Q C -1.007 174.992 176.000 -0.002 0.000 1.051 11 Q CA -0.654 55.150 55.803 0.001 0.000 0.788 11 Q CB 1.558 30.282 28.738 -0.022 0.000 1.469 11 Q HN 0.549 nan 8.270 nan 0.000 0.416 12 E N 0.483 120.684 120.200 0.002 0.000 2.383 12 E HA 0.148 4.498 4.350 -0.000 0.000 0.264 12 E C -0.644 175.932 176.600 -0.039 0.000 1.050 12 E CA -0.261 56.138 56.400 -0.002 0.000 0.896 12 E CB 0.590 30.306 29.700 0.027 0.000 0.982 12 E HN 0.339 nan 8.360 nan 0.000 0.424 13 N N 3.845 122.518 118.700 -0.045 0.000 2.851 13 N HA 0.233 4.973 4.740 -0.000 0.000 0.248 13 N C -1.452 173.999 175.510 -0.098 0.000 1.221 13 N CA -0.369 52.635 53.050 -0.076 0.000 0.847 13 N CB 0.079 38.541 38.487 -0.042 0.000 1.150 13 N HN 0.490 nan 8.380 nan 0.000 0.507 14 L N 0.825 121.981 121.223 -0.111 0.000 2.344 14 L HA 0.673 5.013 4.340 -0.000 0.000 0.272 14 L C -0.246 176.512 176.870 -0.186 0.000 1.035 14 L CA -1.209 53.571 54.840 -0.099 0.000 0.807 14 L CB 1.859 43.906 42.059 -0.021 0.000 1.237 14 L HN -0.070 nan 8.230 nan 0.000 0.442 15 V N 0.857 120.668 119.914 -0.171 0.000 2.483 15 V HA 0.243 4.363 4.120 -0.000 0.000 0.297 15 V C -0.318 175.662 176.094 -0.189 0.000 1.027 15 V CA -0.816 61.356 62.300 -0.213 0.000 0.855 15 V CB 1.627 33.313 31.823 -0.227 0.000 0.995 15 V HN 0.703 nan 8.190 nan 0.000 0.424 16 E N 4.883 124.969 120.200 -0.190 0.000 2.344 16 E HA 0.444 4.794 4.350 -0.000 0.000 0.270 16 E C -0.518 175.893 176.600 -0.316 0.000 1.021 16 E CA -0.334 55.939 56.400 -0.211 0.000 0.887 16 E CB 0.805 30.414 29.700 -0.152 0.000 0.997 16 E HN 0.366 nan 8.360 nan 0.000 0.429 17 R N 3.062 123.288 120.500 -0.458 0.000 2.651 17 R HA 0.207 4.547 4.340 -0.000 0.000 0.278 17 R C -2.083 173.849 176.300 -0.613 0.000 1.010 17 R CA -2.042 53.603 56.100 -0.758 0.000 0.896 17 R CB 1.150 30.452 30.300 -1.664 0.000 1.211 17 R HN 0.359 nan 8.270 nan 0.000 0.456 18 P HA -0.088 nan 4.420 nan 0.000 0.221 18 P C 0.862 178.098 177.300 -0.106 0.000 1.150 18 P CA 1.211 64.187 63.100 -0.207 0.000 0.800 18 P CB 0.076 31.727 31.700 -0.080 0.000 0.787 19 W N -0.060 121.240 121.300 0.001 0.000 3.256 19 W HA 0.428 5.088 4.660 -0.000 0.000 0.269 19 W C 0.210 176.744 176.519 0.024 0.000 1.310 19 W CA -0.336 57.016 57.345 0.013 0.000 1.673 19 W CB -0.981 28.490 29.460 0.017 0.000 1.115 19 W HN -0.205 nan 8.180 nan 0.000 0.686 20 G N 1.452 110.185 108.800 -0.111 0.000 2.444 20 G HA2 0.421 4.381 3.960 -0.000 0.000 0.268 20 G HA3 0.421 4.381 3.960 -0.000 0.000 0.268 20 G C 0.221 175.144 174.900 0.037 0.000 1.203 20 G CA 0.101 45.187 45.100 -0.023 0.000 0.835 20 G HN 0.170 nan 8.290 nan 0.000 0.543 21 G N -0.203 108.654 108.800 0.096 0.000 3.227 21 G HA2 0.383 4.343 3.960 -0.000 0.000 0.171 21 G HA3 0.383 4.343 3.960 -0.000 0.000 0.171 21 G C 0.497 175.422 174.900 0.041 0.000 1.463 21 G CA -0.182 44.962 45.100 0.074 0.000 1.016 21 G HN 0.525 nan 8.290 nan 0.000 0.594 22 E N -1.049 119.187 120.200 0.060 0.000 2.489 22 E HA 0.074 4.424 4.350 -0.000 0.000 0.204 22 E C 1.644 178.259 176.600 0.025 0.000 1.006 22 E CA -0.451 55.952 56.400 0.004 0.000 0.936 22 E CB 0.373 30.073 29.700 0.001 0.000 1.002 22 E HN 0.505 nan 8.360 nan 0.000 0.488 23 W N 1.760 123.015 121.300 -0.075 0.000 2.355 23 W HA -0.139 4.521 4.660 -0.000 0.000 0.309 23 W C 1.530 177.988 176.519 -0.102 0.000 1.206 23 W CA 1.396 58.701 57.345 -0.066 0.000 1.284 23 W CB -0.266 29.182 29.460 -0.021 0.000 1.145 23 W HN -0.079 nan 8.180 nan 0.000 0.502 24 I N 0.833 121.246 120.570 -0.261 0.000 2.142 24 I HA -0.313 3.857 4.170 -0.000 0.000 0.240 24 I C 2.659 178.493 176.117 -0.471 0.000 1.078 24 I CA 1.694 62.688 61.300 -0.510 0.000 1.343 24 I CB -1.198 36.630 38.000 -0.287 0.000 1.046 24 I HN 0.091 nan 8.210 nan 0.000 0.405 25 A N 0.537 123.059 122.820 -0.497 0.000 1.948 25 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 25 A C 2.265 179.429 177.584 -0.701 0.000 1.177 25 A CA 1.690 53.157 52.037 -0.952 0.000 0.636 25 A CB -0.857 17.352 19.000 -1.319 0.000 0.815 25 A HN 0.378 nan 8.150 nan 0.000 0.449 26 L N -0.432 120.536 121.223 -0.426 0.000 2.046 26 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 26 L C 2.417 179.162 176.870 -0.208 0.000 1.077 26 L CA 1.417 56.112 54.840 -0.242 0.000 0.747 26 L CB -0.339 41.648 42.059 -0.121 0.000 0.896 26 L HN 0.427 nan 8.230 nan 0.000 0.432 27 L N -0.573 120.445 121.223 -0.341 0.000 2.043 27 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 27 L C 1.788 178.505 176.870 -0.255 0.000 1.075 27 L CA 1.201 55.837 54.840 -0.340 0.000 0.752 27 L CB -0.588 41.123 42.059 -0.580 0.000 0.891 27 L HN 0.220 nan 8.230 nan 0.000 0.432 28 K N 0.118 120.377 120.400 -0.235 0.000 2.437 28 K HA 0.200 4.520 4.320 -0.000 0.000 0.198 28 K C 1.070 177.820 176.600 0.250 0.000 1.024 28 K CA 0.744 57.014 56.287 -0.029 0.000 1.148 28 K CB 0.289 32.823 32.500 0.056 0.000 0.860 28 K HN 0.373 nan 8.250 nan 0.000 0.515 29 G N 1.878 110.761 108.800 0.138 0.000 2.132 29 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.234 29 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.234 29 G C -0.056 174.994 174.900 0.250 0.000 0.989 29 G CA 0.460 45.660 45.100 0.168 0.000 0.676 29 G HN 0.433 nan 8.290 nan 0.000 0.522 30 F N -2.045 117.889 119.950 -0.026 0.000 2.692 30 F HA 0.866 5.393 4.527 -0.000 0.000 0.320 30 F C -0.167 175.618 175.800 -0.025 0.000 1.123 30 F CA -2.034 55.951 58.000 -0.025 0.000 0.961 30 F CB 1.049 40.033 39.000 -0.028 0.000 1.383 30 F HN -0.031 nan 8.300 nan 0.000 0.483 31 R N 1.749 122.262 120.500 0.022 0.000 2.229 31 R HA 0.517 4.857 4.340 -0.000 0.000 0.332 31 R C -1.410 174.854 176.300 -0.059 0.000 0.989 31 R CA -0.737 55.316 56.100 -0.078 0.000 0.842 31 R CB 1.482 31.783 30.300 0.003 0.000 1.119 31 R HN 0.677 nan 8.270 nan 0.000 0.456 32 Q N 1.623 121.305 119.800 -0.197 0.000 2.364 32 Q HA 0.163 4.503 4.340 -0.000 0.000 0.251 32 Q C -1.215 174.713 176.000 -0.120 0.000 0.927 32 Q CA -0.379 55.365 55.803 -0.099 0.000 0.924 32 Q CB 1.763 30.491 28.738 -0.016 0.000 1.419 32 Q HN 0.673 nan 8.270 nan 0.000 0.427 33 S N 1.491 117.157 115.700 -0.057 0.000 2.632 33 S HA 0.762 5.232 4.470 -0.000 0.000 0.267 33 S C 0.923 175.489 174.600 -0.057 0.000 1.276 33 S CA 0.167 58.338 58.200 -0.049 0.000 0.998 33 S CB 1.418 64.603 63.200 -0.024 0.000 0.953 33 S HN 1.803 nan 8.310 nan 0.000 0.547 34 G N -0.051 108.709 108.800 -0.067 0.000 2.136 34 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.242 34 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.242 34 G C -0.138 174.669 174.900 -0.154 0.000 0.989 34 G CA -0.001 45.033 45.100 -0.110 0.000 0.682 34 G HN 0.675 nan 8.290 nan 0.000 0.522 35 I N 1.610 122.103 120.570 -0.128 0.000 2.297 35 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 35 I C 1.577 177.609 176.117 -0.143 0.000 1.033 35 I CA 0.466 61.684 61.300 -0.138 0.000 1.253 35 I CB 0.540 38.475 38.000 -0.108 0.000 1.396 35 I HN 0.080 nan 8.210 nan 0.000 0.476 36 G N 5.998 114.633 108.800 -0.274 0.000 2.539 36 G HA2 0.080 4.039 3.960 -0.000 0.000 0.215 36 G HA3 0.080 4.039 3.960 -0.000 0.000 0.215 36 G C 0.417 175.358 174.900 0.069 0.000 1.141 36 G CA 0.100 45.018 45.100 -0.303 0.000 0.806 36 G HN 0.634 nan 8.290 nan 0.000 0.533 37 E N -0.836 119.395 120.200 0.051 0.000 2.366 37 E HA 0.492 4.842 4.350 -0.000 0.000 0.278 37 E C -1.667 175.017 176.600 0.141 0.000 0.923 37 E CA -0.671 55.846 56.400 0.195 0.000 0.761 37 E CB 2.183 32.117 29.700 0.390 0.000 1.231 37 E HN -0.010 nan 8.360 nan 0.000 0.443 38 S N 1.693 117.496 115.700 0.172 0.000 2.605 38 S HA 0.446 4.916 4.470 -0.000 0.000 0.308 38 S C -1.701 173.062 174.600 0.271 0.000 1.113 38 S CA -0.691 57.589 58.200 0.132 0.000 1.049 38 S CB 0.421 63.598 63.200 -0.038 0.000 1.001 38 S HN 0.423 nan 8.310 nan 0.000 0.480 39 W N 3.609 124.857 121.300 -0.086 0.000 2.316 39 W HA 0.434 5.094 4.660 -0.000 0.000 0.308 39 W C 0.142 176.594 176.519 -0.112 0.000 1.106 39 W CA -1.056 56.241 57.345 -0.079 0.000 1.262 39 W CB 0.597 30.017 29.460 -0.067 0.000 1.233 39 W HN 0.514 nan 8.180 nan 0.000 0.447 40 E N 4.076 124.309 120.200 0.055 0.000 2.081 40 E HA 0.210 4.560 4.350 -0.000 0.000 0.276 40 E C -0.417 176.201 176.600 0.030 0.000 0.950 40 E CA -0.993 55.367 56.400 -0.066 0.000 0.776 40 E CB 0.544 30.257 29.700 0.023 0.000 1.094 40 E HN 0.436 nan 8.360 nan 0.000 0.402 41 F N 0.080 120.071 119.950 0.068 0.000 3.071 41 F HA -0.250 4.277 4.527 -0.000 0.000 0.295 41 F C 0.830 176.585 175.800 -0.076 0.000 0.919 41 F CA 0.490 58.496 58.000 0.010 0.000 1.050 41 F CB -2.138 36.890 39.000 0.046 0.000 1.040 41 F HN 0.245 nan 8.300 nan 0.000 0.692 42 S N 0.677 116.421 115.700 0.074 0.000 2.498 42 S HA 0.566 5.036 4.470 -0.000 0.000 0.281 42 S C 0.868 175.409 174.600 -0.100 0.000 1.265 42 S CA 0.139 58.378 58.200 0.065 0.000 1.071 42 S CB 1.094 64.493 63.200 0.331 0.000 0.894 42 S HN 0.666 nan 8.310 nan 0.000 0.491 43 A N 4.965 127.588 122.820 -0.329 0.000 2.610 43 A HA 0.230 4.550 4.320 -0.000 0.000 0.286 43 A C 0.459 177.989 177.584 -0.091 0.000 1.306 43 A CA -0.387 51.427 52.037 -0.371 0.000 0.942 43 A CB -0.252 18.192 19.000 -0.927 0.000 1.112 43 A HN 0.955 nan 8.150 nan 0.000 0.527 44 H N 1.314 120.387 119.070 0.005 0.000 2.690 44 H HA 0.110 4.666 4.556 -0.000 0.000 0.314 44 H C 1.554 176.946 175.328 0.106 0.000 1.069 44 H CA 1.131 57.240 56.048 0.102 0.000 1.436 44 H CB 1.260 31.167 29.762 0.242 0.000 1.462 44 H HN 0.415 nan 8.280 nan 0.000 0.511 45 T N 0.463 114.927 114.554 -0.150 0.000 2.849 45 T HA -0.217 4.133 4.350 -0.000 0.000 0.270 45 T C 2.058 176.811 174.700 0.088 0.000 1.066 45 T CA 1.378 63.459 62.100 -0.032 0.000 1.130 45 T CB -0.249 68.570 68.868 -0.083 0.000 0.864 45 T HN 0.512 nan 8.240 nan 0.000 0.481 46 S N 0.917 116.786 115.700 0.282 0.000 2.453 46 S HA 0.048 4.518 4.470 -0.000 0.000 0.231 46 S C 1.374 176.019 174.600 0.076 0.000 1.005 46 S CA 0.381 58.715 58.200 0.223 0.000 0.949 46 S CB -0.328 63.064 63.200 0.321 0.000 0.774 46 S HN 0.636 nan 8.310 nan 0.000 0.510 47 R N 1.210 121.780 120.500 0.117 0.000 2.714 47 R HA 0.281 4.621 4.340 -0.000 0.000 0.214 47 R C -3.227 173.110 176.300 0.061 0.000 1.474 47 R CA -1.116 54.937 56.100 -0.079 0.000 1.435 47 R CB 1.024 30.985 30.300 -0.565 0.000 1.517 47 R HN 0.226 nan 8.270 nan 0.000 0.748 48 P HA 0.154 nan 4.420 nan 0.000 0.275 48 P C -0.532 176.781 177.300 0.021 0.000 1.227 48 P CA 0.057 63.188 63.100 0.052 0.000 0.781 48 P CB 1.690 33.402 31.700 0.020 0.000 0.906 49 S N 1.078 116.792 115.700 0.025 0.000 2.592 49 S HA 0.415 4.885 4.470 -0.000 0.000 0.271 49 S C 0.470 175.075 174.600 0.009 0.000 1.326 49 S CA -0.177 58.021 58.200 -0.002 0.000 1.024 49 S CB 0.152 63.331 63.200 -0.035 0.000 0.921 49 S HN 0.657 nan 8.310 nan 0.000 0.527 50 T N -0.645 113.912 114.554 0.006 0.000 2.855 50 T HA 0.711 5.061 4.350 -0.000 0.000 0.281 50 T C -0.257 174.481 174.700 0.063 0.000 1.007 50 T CA -0.826 61.295 62.100 0.034 0.000 1.009 50 T CB 0.895 69.776 68.868 0.022 0.000 0.983 50 T HN 0.521 nan 8.240 nan 0.000 0.455 51 V N 1.121 121.099 119.914 0.108 0.000 2.960 51 V HA 0.772 4.892 4.120 -0.000 0.000 0.315 51 V C -0.744 175.437 176.094 0.145 0.000 1.087 51 V CA -1.465 60.937 62.300 0.171 0.000 0.982 51 V CB 1.555 33.529 31.823 0.252 0.000 1.039 51 V HN 0.959 nan 8.190 nan 0.000 0.437 52 L N 2.716 124.049 121.223 0.183 0.000 2.276 52 L HA 0.575 4.915 4.340 -0.000 0.000 0.286 52 L C -0.666 176.294 176.870 0.150 0.000 1.024 52 L CA -0.548 54.384 54.840 0.153 0.000 0.826 52 L CB 1.718 43.877 42.059 0.166 0.000 1.211 52 L HN 0.559 nan 8.230 nan 0.000 0.422 53 V N 4.386 124.358 119.914 0.097 0.000 2.311 53 V HA 0.213 4.332 4.120 -0.000 0.000 0.275 53 V C 0.387 176.513 176.094 0.053 0.000 1.022 53 V CA -0.738 61.598 62.300 0.061 0.000 0.830 53 V CB 0.856 32.690 31.823 0.019 0.000 1.012 53 V HN 0.758 nan 8.190 nan 0.000 0.452 54 K N 4.078 124.516 120.400 0.064 0.000 3.035 54 K HA -0.252 4.068 4.320 -0.000 0.000 0.262 54 K C 1.168 177.801 176.600 0.055 0.000 1.024 54 K CA 0.762 57.082 56.287 0.055 0.000 0.748 54 K CB -1.393 31.124 32.500 0.029 0.000 1.247 54 K HN 1.428 nan 8.250 nan 0.000 0.482 55 G N -0.338 108.504 108.800 0.070 0.000 2.217 55 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.246 55 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.246 55 G C -0.047 174.882 174.900 0.047 0.000 0.990 55 G CA 0.605 45.737 45.100 0.053 0.000 0.627 55 G HN 0.618 nan 8.290 nan 0.000 0.522 56 Q N 0.228 120.058 119.800 0.050 0.000 2.214 56 Q HA 0.717 5.057 4.340 -0.000 0.000 0.251 56 Q C -0.114 175.920 176.000 0.056 0.000 0.936 56 Q CA -0.689 55.142 55.803 0.045 0.000 0.894 56 Q CB 1.197 29.959 28.738 0.041 0.000 1.252 56 Q HN 0.396 nan 8.270 nan 0.000 0.448 57 Q N 3.079 122.908 119.800 0.048 0.000 2.271 57 Q HA 0.616 4.956 4.340 -0.000 0.000 0.258 57 Q C -1.373 174.658 176.000 0.052 0.000 0.936 57 Q CA -0.739 55.095 55.803 0.052 0.000 0.909 57 Q CB 0.910 29.671 28.738 0.037 0.000 1.253 57 Q HN 0.749 nan 8.270 nan 0.000 0.440 58 L N -0.213 121.048 121.223 0.063 0.000 2.600 58 L HA 0.706 5.046 4.340 -0.000 0.000 0.257 58 L C -0.676 176.233 176.870 0.065 0.000 1.048 58 L CA -1.084 53.793 54.840 0.062 0.000 0.869 58 L CB 1.623 43.726 42.059 0.074 0.000 1.482 58 L HN 0.557 nan 8.230 nan 0.000 0.408 62 E N 1.478 121.728 120.200 0.084 0.000 2.077 62 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 62 E C 1.938 178.604 176.600 0.110 0.000 0.989 62 E CA 1.575 58.022 56.400 0.079 0.000 0.800 62 E CB 0.179 29.917 29.700 0.063 0.000 0.746 62 E HN 0.308 nan 8.360 nan 0.000 0.452 63 L N 0.148 121.463 121.223 0.153 0.000 2.017 63 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 63 L C 2.079 179.104 176.870 0.259 0.000 1.073 63 L CA 1.561 56.539 54.840 0.230 0.000 0.745 63 L CB -0.367 41.810 42.059 0.197 0.000 0.894 63 L HN 0.079 nan 8.230 nan 0.000 0.432 64 F N -0.110 119.900 119.950 0.101 0.000 2.146 64 F HA -0.173 4.353 4.527 -0.000 0.000 0.298 64 F C 2.731 178.585 175.800 0.091 0.000 1.096 64 F CA 1.441 59.522 58.000 0.135 0.000 1.275 64 F CB -0.537 38.563 39.000 0.167 0.000 1.008 64 F HN 0.313 nan 8.300 nan 0.000 0.480 65 S N -0.398 115.330 115.700 0.047 0.000 2.402 65 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 65 S C 1.885 176.386 174.600 -0.166 0.000 1.021 65 S CA 1.141 59.294 58.200 -0.077 0.000 0.974 65 S CB -0.562 62.647 63.200 0.015 0.000 0.800 65 S HN 0.477 nan 8.310 nan 0.000 0.484 66 K N -0.125 120.167 120.400 -0.180 0.000 2.262 66 K HA 0.118 4.438 4.320 -0.000 0.000 0.200 66 K C 0.766 177.000 176.600 -0.609 0.000 1.049 66 K CA 0.815 56.864 56.287 -0.397 0.000 0.979 66 K CB 0.023 32.234 32.500 -0.481 0.000 0.773 66 K HN 0.521 nan 8.250 nan 0.000 0.474 67 H N -0.719 118.301 119.070 -0.084 0.000 2.750 67 H HA 0.136 4.692 4.556 -0.000 0.000 0.252 67 H C 1.163 176.424 175.328 -0.113 0.000 1.176 67 H CA -0.138 55.871 56.048 -0.066 0.000 0.987 67 H CB 0.554 30.309 29.762 -0.011 0.000 1.810 67 H HN 0.117 nan 8.280 nan 0.000 0.630 68 R N 1.302 121.665 120.500 -0.228 0.000 2.112 68 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 68 R C 0.652 176.872 176.300 -0.133 0.000 1.137 68 R CA 2.228 58.062 56.100 -0.444 0.000 0.944 68 R CB 0.156 29.977 30.300 -0.799 0.000 0.857 68 R HN 0.081 nan 8.270 nan 0.000 0.435 69 D N 0.136 120.486 120.400 -0.084 0.000 2.097 69 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 69 D C 1.801 178.115 176.300 0.023 0.000 0.989 69 D CA 1.351 55.342 54.000 -0.015 0.000 0.827 69 D CB -0.344 40.445 40.800 -0.019 0.000 0.966 69 D HN 0.473 nan 8.370 nan 0.000 0.456 70 E N 0.199 120.420 120.200 0.034 0.000 2.077 70 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 70 E C 2.292 178.920 176.600 0.047 0.000 0.989 70 E CA 0.460 56.886 56.400 0.042 0.000 0.800 70 E CB -0.058 29.674 29.700 0.055 0.000 0.746 70 E HN 0.203 nan 8.360 nan 0.000 0.452 71 L N 0.340 121.610 121.223 0.079 0.000 2.017 71 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 71 L C 2.471 179.405 176.870 0.106 0.000 1.073 71 L CA 0.976 55.880 54.840 0.106 0.000 0.745 71 L CB -0.192 41.998 42.059 0.217 0.000 0.894 71 L HN 0.255 nan 8.230 nan 0.000 0.432 72 L N -1.567 119.732 121.223 0.127 0.000 2.209 72 L HA 0.109 4.449 4.340 -0.000 0.000 0.207 72 L C 1.724 178.658 176.870 0.107 0.000 1.094 72 L CA 0.528 55.451 54.840 0.139 0.000 0.790 72 L CB -0.724 41.457 42.059 0.203 0.000 0.932 72 L HN 0.465 nan 8.230 nan 0.000 0.447 73 G N 0.899 109.744 108.800 0.076 0.000 2.596 73 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.304 73 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.304 73 G C 0.901 175.835 174.900 0.058 0.000 1.189 73 G CA 0.619 45.752 45.100 0.056 0.000 0.986 73 G HN 0.288 nan 8.290 nan 0.000 0.548 74 R N 1.184 121.717 120.500 0.055 0.000 2.285 74 R HA 0.234 4.574 4.340 -0.000 0.000 0.213 74 R C 2.685 179.018 176.300 0.055 0.000 1.068 74 R CA 1.229 57.355 56.100 0.045 0.000 1.004 74 R CB -0.270 30.052 30.300 0.036 0.000 0.873 74 R HN 0.608 nan 8.270 nan 0.000 0.467 75 A N 0.526 123.409 122.820 0.104 0.000 2.275 75 A HA 0.260 4.580 4.320 -0.000 0.000 0.212 75 A C 2.037 179.720 177.584 0.165 0.000 1.201 75 A CA 0.583 52.713 52.037 0.155 0.000 0.843 75 A CB -0.006 19.191 19.000 0.328 0.000 0.873 75 A HN 0.293 nan 8.150 nan 0.000 0.492 76 A N 1.357 124.247 122.820 0.116 0.000 1.933 76 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 76 A C 1.971 179.595 177.584 0.068 0.000 1.175 76 A CA 1.583 53.685 52.037 0.108 0.000 0.628 76 A CB -0.445 18.592 19.000 0.062 0.000 0.814 76 A HN 0.736 nan 8.150 nan 0.000 0.444 77 E N 0.024 120.234 120.200 0.016 0.000 2.107 77 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 77 E C 1.980 178.540 176.600 -0.067 0.000 0.982 77 E CA 1.331 57.721 56.400 -0.016 0.000 0.809 77 E CB -0.386 29.298 29.700 -0.026 0.000 0.756 77 E HN 0.649 nan 8.360 nan 0.000 0.459 78 K N 0.205 120.508 120.400 -0.163 0.000 2.097 78 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 78 K C -0.289 176.028 176.600 -0.470 0.000 1.050 78 K CA 0.738 56.779 56.287 -0.409 0.000 0.938 78 K CB 0.083 32.169 32.500 -0.690 0.000 0.718 78 K HN -0.012 nan 8.250 nan 0.000 0.442 79 F N 0.188 120.171 119.950 0.054 0.000 2.449 79 F HA 0.192 4.719 4.527 -0.000 0.000 0.342 79 F C 0.971 176.847 175.800 0.126 0.000 1.127 79 F CA -0.901 57.142 58.000 0.072 0.000 0.975 79 F CB 2.039 41.068 39.000 0.047 0.000 1.146 79 F HN -0.039 nan 8.300 nan 0.000 0.444 80 S N 0.957 116.837 115.700 0.299 0.000 2.483 80 S HA 0.248 4.718 4.470 -0.000 0.000 0.221 80 S C 0.403 175.220 174.600 0.360 0.000 1.030 80 S CA -0.116 58.242 58.200 0.262 0.000 0.925 80 S CB -0.005 63.289 63.200 0.158 0.000 0.795 80 S HN 0.488 nan 8.310 nan 0.000 0.511 81 K N 0.555 121.139 120.400 0.306 0.000 2.185 81 K HA 0.421 4.741 4.320 -0.000 0.000 0.240 81 K C -1.149 175.457 176.600 0.010 0.000 0.983 81 K CA -0.992 55.439 56.287 0.240 0.000 0.873 81 K CB 0.898 33.477 32.500 0.132 0.000 1.118 81 K HN 0.160 nan 8.250 nan 0.000 0.441 82 F N 4.383 123.994 119.950 -0.564 0.000 2.590 82 F HA -0.000 4.527 4.527 -0.000 0.000 0.389 82 F C -1.336 174.195 175.800 -0.449 0.000 1.049 82 F CA -1.366 56.109 58.000 -0.875 0.000 1.199 82 F CB 0.731 39.162 39.000 -0.949 0.000 1.058 82 F HN 0.430 nan 8.300 nan 0.000 0.556 83 P HA 0.005 nan 4.420 nan 0.000 0.227 83 P C -0.188 176.765 177.300 -0.579 0.000 1.161 83 P CA 1.173 63.783 63.100 -0.817 0.000 0.788 83 P CB 0.077 30.815 31.700 -1.604 0.000 0.822 84 I N -4.242 115.995 120.570 -0.555 0.000 3.095 84 I HA 0.653 4.823 4.170 -0.000 0.000 0.310 84 I C -1.676 174.358 176.117 -0.138 0.000 1.196 84 I CA -1.876 59.163 61.300 -0.435 0.000 0.985 84 I CB 2.337 39.947 38.000 -0.649 0.000 1.250 84 I HN -0.338 nan 8.210 nan 0.000 0.446 85 L N 3.939 125.014 121.223 -0.246 0.000 2.409 85 L HA 0.718 5.058 4.340 -0.000 0.000 0.272 85 L C -1.376 175.322 176.870 -0.285 0.000 0.980 85 L CA -0.490 54.216 54.840 -0.222 0.000 0.826 85 L CB 1.932 43.787 42.059 -0.341 0.000 1.268 85 L HN 0.526 nan 8.230 nan 0.000 0.407 86 V N 5.766 125.561 119.914 -0.199 0.000 2.417 86 V HA 0.664 4.784 4.120 -0.000 0.000 0.291 86 V C -0.163 175.811 176.094 -0.199 0.000 1.024 86 V CA -0.553 61.648 62.300 -0.164 0.000 0.861 86 V CB 1.527 33.331 31.823 -0.031 0.000 0.985 86 V HN 0.740 nan 8.190 nan 0.000 0.436 87 R N 4.421 124.793 120.500 -0.212 0.000 2.574 87 R HA 0.600 4.940 4.340 -0.000 0.000 0.288 87 R C -1.364 174.882 176.300 -0.088 0.000 1.004 87 R CA -0.835 55.155 56.100 -0.183 0.000 0.895 87 R CB 2.366 32.486 30.300 -0.301 0.000 1.191 87 R HN 0.567 nan 8.270 nan 0.000 0.444 88 L N 4.183 125.380 121.223 -0.043 0.000 2.367 88 L HA 0.383 4.723 4.340 -0.000 0.000 0.275 88 L C -0.095 176.860 176.870 0.143 0.000 1.129 88 L CA -0.219 54.639 54.840 0.030 0.000 0.839 88 L CB 0.526 42.511 42.059 -0.124 0.000 1.133 88 L HN 0.379 nan 8.230 nan 0.000 0.453 89 I N 2.593 123.309 120.570 0.243 0.000 2.466 89 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 89 I C -0.701 175.647 176.117 0.384 0.000 1.026 89 I CA -0.334 61.125 61.300 0.265 0.000 1.078 89 I CB 1.843 39.878 38.000 0.060 0.000 1.249 89 I HN 0.498 nan 8.210 nan 0.000 0.429 90 D N 5.766 126.449 120.400 0.470 0.000 2.493 90 D HA 0.432 5.072 4.640 -0.000 0.000 0.235 90 D C 0.172 176.738 176.300 0.443 0.000 1.117 90 D CA -0.248 54.015 54.000 0.438 0.000 0.930 90 D CB 0.981 42.077 40.800 0.494 0.000 1.010 90 D HN 0.578 nan 8.370 nan 0.000 0.514 91 A N 2.939 125.893 122.820 0.224 0.000 3.037 91 A HA 0.535 4.855 4.320 -0.000 0.000 0.272 91 A C 1.359 179.019 177.584 0.127 0.000 1.723 91 A CA 0.134 52.240 52.037 0.116 0.000 1.413 91 A CB -0.219 18.680 19.000 -0.169 0.000 1.112 91 A HN 0.558 nan 8.150 nan 0.000 0.606 92 A N 0.942 123.903 122.820 0.235 0.000 1.874 92 A HA 0.187 4.506 4.320 -0.000 0.000 0.214 92 A C 1.499 179.157 177.584 0.122 0.000 1.189 92 A CA 1.179 53.301 52.037 0.143 0.000 0.615 92 A CB -0.282 18.805 19.000 0.146 0.000 0.830 92 A HN 0.547 nan 8.150 nan 0.000 0.443 93 S N 1.022 116.828 115.700 0.177 0.000 2.632 93 S HA 0.458 4.928 4.470 -0.000 0.000 0.271 93 S C -2.638 172.016 174.600 0.090 0.000 1.260 93 S CA -1.110 57.172 58.200 0.137 0.000 1.010 93 S CB 0.684 63.991 63.200 0.179 0.000 0.965 93 S HN 0.292 nan 8.310 nan 0.000 0.534 94 P HA 0.094 nan 4.420 nan 0.000 0.267 94 P C -0.051 177.197 177.300 -0.086 0.000 1.205 94 P CA -0.178 62.910 63.100 -0.020 0.000 0.765 94 P CB -0.170 31.510 31.700 -0.033 0.000 0.828 95 T N 0.147 114.586 114.554 -0.193 0.000 2.868 95 T HA 0.227 4.577 4.350 -0.000 0.000 0.292 95 T C 0.290 174.949 174.700 -0.068 0.000 1.028 95 T CA -0.603 61.332 62.100 -0.275 0.000 1.059 95 T CB 0.574 69.190 68.868 -0.421 0.000 0.991 95 T HN 0.305 nan 8.240 nan 0.000 0.531 96 Q N 1.115 120.952 119.800 0.062 0.000 2.394 96 Q HA 0.333 4.673 4.340 -0.000 0.000 0.248 96 Q C -0.606 175.491 176.000 0.162 0.000 0.992 96 Q CA -0.400 55.502 55.803 0.165 0.000 0.888 96 Q CB 0.466 29.380 28.738 0.292 0.000 1.257 96 Q HN 0.651 nan 8.270 nan 0.000 0.462 97 V N 5.951 125.810 119.914 -0.093 0.000 2.599 97 V HA 0.154 4.274 4.120 -0.000 0.000 0.300 97 V C 0.271 176.052 176.094 -0.523 0.000 1.034 97 V CA 0.400 62.395 62.300 -0.509 0.000 1.115 97 V CB -0.321 30.932 31.823 -0.951 0.000 0.934 97 V HN 0.954 nan 8.190 nan 0.000 0.485 98 H N 2.681 121.214 119.070 -0.895 0.000 2.960 98 H HA 0.866 5.422 4.556 -0.000 0.000 0.338 98 H C -1.430 173.417 175.328 -0.802 0.000 1.261 98 H CA -1.093 54.406 56.048 -0.915 0.000 1.136 98 H CB 2.024 30.787 29.762 -1.666 0.000 1.875 98 H HN 0.509 nan 8.280 nan 0.000 0.550 99 V N 0.681 120.294 119.914 -0.501 0.000 3.048 99 V HA 0.344 4.464 4.120 -0.000 0.000 0.303 99 V C -1.527 174.386 176.094 -0.301 0.000 1.214 99 V CA -0.547 61.551 62.300 -0.337 0.000 0.984 99 V CB 2.263 34.063 31.823 -0.039 0.000 1.054 99 V HN 0.936 nan 8.190 nan 0.000 0.430 100 H N 5.300 124.379 119.070 0.016 0.000 2.472 100 H HA 0.576 5.132 4.556 -0.000 0.000 0.338 100 H C -2.572 172.768 175.328 0.020 0.000 1.133 100 H CA -2.066 53.962 56.048 -0.033 0.000 1.216 100 H CB 2.079 31.840 29.762 -0.001 0.000 1.497 100 H HN 0.515 nan 8.280 nan 0.000 0.500 101 P HA 0.043 nan 4.420 nan 0.000 0.277 101 P C 0.011 177.379 177.300 0.112 0.000 1.240 101 P CA -0.478 62.727 63.100 0.174 0.000 0.798 101 P CB 1.066 32.915 31.700 0.248 0.000 0.979 102 S N 0.721 116.473 115.700 0.087 0.000 2.617 102 S HA 0.084 4.553 4.470 -0.000 0.000 0.259 102 S C 0.949 175.588 174.600 0.064 0.000 1.301 102 S CA -0.174 58.062 58.200 0.061 0.000 0.984 102 S CB -0.067 63.159 63.200 0.044 0.000 0.954 102 S HN 0.344 nan 8.310 nan 0.000 0.572 103 D N 0.689 121.121 120.400 0.053 0.000 2.133 103 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 103 D C 1.765 178.097 176.300 0.053 0.000 0.997 103 D CA 1.573 55.605 54.000 0.055 0.000 0.840 103 D CB -0.280 40.550 40.800 0.049 0.000 0.947 103 D HN 0.707 nan 8.370 nan 0.000 0.452 104 K N 0.297 120.724 120.400 0.044 0.000 2.026 104 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 104 K C 2.007 178.634 176.600 0.045 0.000 1.048 104 K CA 1.329 57.639 56.287 0.039 0.000 0.929 104 K CB -0.056 32.462 32.500 0.029 0.000 0.713 104 K HN 0.046 nan 8.250 nan 0.000 0.439 105 A N 0.830 123.683 122.820 0.055 0.000 1.898 105 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 105 A C 2.299 179.936 177.584 0.088 0.000 1.181 105 A CA 1.741 53.816 52.037 0.065 0.000 0.620 105 A CB -0.793 18.254 19.000 0.079 0.000 0.819 105 A HN 0.459 nan 8.150 nan 0.000 0.442 106 A N -0.182 122.702 122.820 0.106 0.000 1.902 106 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 106 A C 2.048 179.688 177.584 0.093 0.000 1.181 106 A CA 1.865 53.977 52.037 0.124 0.000 0.623 106 A CB -0.552 18.516 19.000 0.113 0.000 0.818 106 A HN 0.699 nan 8.150 nan 0.000 0.443 107 E N -0.399 119.843 120.200 0.070 0.000 2.077 107 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 107 E C 2.163 178.791 176.600 0.047 0.000 0.989 107 E CA 1.354 57.787 56.400 0.055 0.000 0.800 107 E CB -0.204 29.523 29.700 0.046 0.000 0.746 107 E HN 0.546 nan 8.360 nan 0.000 0.452 108 S N -0.029 115.696 115.700 0.042 0.000 2.383 108 S HA -0.060 4.410 4.470 -0.000 0.000 0.227 108 S C 1.924 176.540 174.600 0.026 0.000 1.026 108 S CA 0.710 58.927 58.200 0.029 0.000 0.981 108 S CB -0.185 63.029 63.200 0.022 0.000 0.818 108 S HN 0.358 nan 8.310 nan 0.000 0.472 109 L N 0.719 121.965 121.223 0.039 0.000 2.478 109 L HA 0.188 4.528 4.340 -0.000 0.000 0.223 109 L C 1.688 178.587 176.870 0.048 0.000 1.140 109 L CA 0.492 55.352 54.840 0.034 0.000 0.842 109 L CB -0.622 41.468 42.059 0.052 0.000 0.953 109 L HN 0.578 nan 8.230 nan 0.000 0.452 110 G N 0.258 109.091 108.800 0.054 0.000 2.176 110 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.252 110 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.252 110 G C 0.095 175.038 174.900 0.072 0.000 1.024 110 G CA -0.181 44.952 45.100 0.055 0.000 0.755 110 G HN 0.319 nan 8.290 nan 0.000 0.507 111 E N -0.559 119.698 120.200 0.094 0.000 2.390 111 E HA 0.465 4.815 4.350 -0.000 0.000 0.261 111 E C 1.502 178.155 176.600 0.088 0.000 1.076 111 E CA 0.299 56.765 56.400 0.111 0.000 0.905 111 E CB 0.923 30.711 29.700 0.147 0.000 0.984 111 E HN 0.482 nan 8.360 nan 0.000 0.427 112 A N 3.524 126.396 122.820 0.086 0.000 1.970 112 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 112 A C 0.764 178.389 177.584 0.069 0.000 1.170 112 A CA 0.862 52.940 52.037 0.069 0.000 0.645 112 A CB -0.055 18.983 19.000 0.063 0.000 0.816 112 A HN 0.578 nan 8.150 nan 0.000 0.447 113 E N -0.376 119.877 120.200 0.088 0.000 2.314 113 E HA 0.449 4.799 4.350 -0.000 0.000 0.262 113 E C 0.481 177.130 176.600 0.081 0.000 1.093 113 E CA -0.304 56.149 56.400 0.087 0.000 0.908 113 E CB 0.616 30.390 29.700 0.124 0.000 1.091 113 E HN 0.296 nan 8.360 nan 0.000 0.425 114 G N 0.084 108.926 108.800 0.071 0.000 2.535 114 G HA2 0.406 4.366 3.960 -0.000 0.000 0.282 114 G HA3 0.406 4.366 3.960 -0.000 0.000 0.282 114 G C 0.156 175.091 174.900 0.058 0.000 1.350 114 G CA -0.261 44.879 45.100 0.066 0.000 1.039 114 G HN 0.461 nan 8.290 nan 0.000 0.509 115 G N -2.269 106.564 108.800 0.056 0.000 2.684 115 G HA2 0.438 4.398 3.960 -0.000 0.000 0.255 115 G HA3 0.438 4.398 3.960 -0.000 0.000 0.255 115 G C -0.825 174.082 174.900 0.012 0.000 1.219 115 G CA -0.120 45.007 45.100 0.045 0.000 0.901 115 G HN 0.827 nan 8.290 nan 0.000 0.548 116 V N 0.821 120.726 119.914 -0.015 0.000 2.525 116 V HA 0.420 4.539 4.120 -0.000 0.000 0.299 116 V C -0.333 175.735 176.094 -0.044 0.000 1.034 116 V CA -0.758 61.484 62.300 -0.098 0.000 0.863 116 V CB 1.255 32.846 31.823 -0.387 0.000 0.999 116 V HN 0.987 nan 8.190 nan 0.000 0.423 117 E N 3.303 123.509 120.200 0.011 0.000 2.227 117 E HA 0.869 5.219 4.350 -0.000 0.000 0.268 117 E C -0.741 175.934 176.600 0.125 0.000 0.907 117 E CA -0.760 55.653 56.400 0.022 0.000 0.786 117 E CB 2.410 32.098 29.700 -0.019 0.000 1.191 117 E HN 0.644 nan 8.360 nan 0.000 0.411 118 S N 0.525 116.271 115.700 0.077 0.000 2.556 118 S HA 0.783 5.253 4.470 -0.000 0.000 0.271 118 S C -1.076 173.605 174.600 0.136 0.000 1.135 118 S CA -0.909 57.412 58.200 0.201 0.000 0.858 118 S CB 1.617 64.933 63.200 0.193 0.000 1.114 118 S HN 0.864 nan 8.310 nan 0.000 0.468 119 A N 1.474 124.476 122.820 0.303 0.000 2.331 119 A HA 0.730 5.050 4.320 -0.000 0.000 0.320 119 A C -1.561 176.257 177.584 0.390 0.000 1.138 119 A CA -0.602 51.571 52.037 0.227 0.000 0.790 119 A CB 0.435 19.558 19.000 0.205 0.000 1.206 119 A HN 0.694 nan 8.150 nan 0.000 0.470 120 W N 1.525 122.834 121.300 0.015 0.000 2.573 120 W HA 0.623 5.283 4.660 -0.000 0.000 0.326 120 W C -0.816 175.684 176.519 -0.031 0.000 1.049 120 W CA -0.929 56.419 57.345 0.005 0.000 1.220 120 W CB 1.727 31.227 29.460 0.066 0.000 1.373 120 W HN 0.496 nan 8.180 nan 0.000 0.507 121 L N 3.986 125.241 121.223 0.054 0.000 2.343 121 L HA 0.628 4.968 4.340 -0.000 0.000 0.278 121 L C -0.976 175.605 176.870 -0.482 0.000 0.996 121 L CA -0.620 54.133 54.840 -0.145 0.000 0.831 121 L CB 1.267 43.245 42.059 -0.134 0.000 1.232 121 L HN 0.112 nan 8.230 nan 0.000 0.413 122 V N 5.562 125.254 119.914 -0.370 0.000 2.644 122 V HA 0.287 4.407 4.120 -0.000 0.000 0.295 122 V C 0.256 175.935 176.094 -0.691 0.000 1.053 122 V CA 0.097 62.149 62.300 -0.414 0.000 0.987 122 V CB 1.429 33.208 31.823 -0.072 0.000 1.006 122 V HN 0.728 nan 8.190 nan 0.000 0.472 123 F N 2.277 122.064 119.950 -0.271 0.000 2.706 123 F HA 0.291 4.818 4.527 -0.000 0.000 0.308 123 F C 0.917 176.500 175.800 -0.362 0.000 1.095 123 F CA -0.510 57.257 58.000 -0.389 0.000 1.244 123 F CB 0.114 38.964 39.000 -0.250 0.000 1.063 123 F HN 0.682 nan 8.300 nan 0.000 0.582 124 N N -0.244 118.359 118.700 -0.161 0.000 3.316 124 N HA 0.218 4.958 4.740 -0.000 0.000 0.300 124 N C -1.195 174.259 175.510 -0.094 0.000 1.567 124 N CA -0.829 52.140 53.050 -0.136 0.000 0.821 124 N CB 0.874 39.246 38.487 -0.193 0.000 1.748 124 N HN -0.123 nan 8.380 nan 0.000 0.603 125 K N 0.095 120.456 120.400 -0.066 0.000 2.266 125 K HA 0.582 4.902 4.320 -0.000 0.000 0.274 125 K C -0.237 176.340 176.600 -0.039 0.000 1.090 125 K CA -0.617 55.649 56.287 -0.035 0.000 0.925 125 K CB 1.057 33.547 32.500 -0.016 0.000 1.225 125 K HN 0.706 nan 8.250 nan 0.000 0.458 126 G N 2.106 110.886 108.800 -0.034 0.000 3.058 126 G HA2 0.439 4.399 3.960 -0.000 0.000 0.282 126 G HA3 0.439 4.399 3.960 -0.000 0.000 0.282 126 G C -1.347 173.531 174.900 -0.037 0.000 1.248 126 G CA -0.658 44.420 45.100 -0.037 0.000 0.822 126 G HN 0.302 nan 8.290 nan 0.000 0.579 127 K N -0.014 120.352 120.400 -0.058 0.000 2.463 127 K HA 0.667 4.987 4.320 -0.000 0.000 0.255 127 K C -0.626 175.830 176.600 -0.241 0.000 0.942 127 K CA -0.400 55.777 56.287 -0.184 0.000 0.814 127 K CB 2.138 34.505 32.500 -0.222 0.000 1.122 127 K HN 0.652 nan 8.250 nan 0.000 0.425 128 A N 3.130 125.780 122.820 -0.283 0.000 2.324 128 A HA 0.645 4.965 4.320 -0.000 0.000 0.330 128 A C -1.433 175.925 177.584 -0.377 0.000 1.165 128 A CA -0.493 51.385 52.037 -0.264 0.000 0.813 128 A CB 0.353 19.023 19.000 -0.550 0.000 1.197 128 A HN 0.667 nan 8.150 nan 0.000 0.484 129 Y N 0.452 120.735 120.300 -0.028 0.000 2.350 129 Y HA 0.624 5.174 4.550 -0.000 0.000 0.338 129 Y C 0.292 176.127 175.900 -0.107 0.000 0.961 129 Y CA -0.279 57.800 58.100 -0.035 0.000 1.100 129 Y CB 2.363 40.771 38.460 -0.087 0.000 1.179 129 Y HN 0.922 nan 8.280 nan 0.000 0.454 130 A N 2.567 125.439 122.820 0.087 0.000 2.480 130 A HA 0.709 5.029 4.320 -0.000 0.000 0.289 130 A C -0.183 177.384 177.584 -0.029 0.000 1.044 130 A CA -0.201 51.797 52.037 -0.064 0.000 0.761 130 A CB 0.655 19.511 19.000 -0.241 0.000 1.289 130 A HN 1.596 nan 8.150 nan 0.000 0.401 131 G N 0.857 109.554 108.800 -0.171 0.000 2.767 131 G HA2 0.213 4.173 3.960 -0.000 0.000 0.686 131 G HA3 0.213 4.173 3.960 -0.000 0.000 0.686 131 G C -0.592 174.223 174.900 -0.141 0.000 1.213 131 G CA -0.631 44.369 45.100 -0.166 0.000 0.803 131 G HN 1.259 nan 8.290 nan 0.000 0.603 132 F N 1.779 121.749 119.950 0.033 0.000 2.529 132 F HA 0.291 4.818 4.527 -0.000 0.000 0.365 132 F C 2.125 177.942 175.800 0.029 0.000 1.102 132 F CA 0.339 58.371 58.000 0.053 0.000 1.271 132 F CB 1.134 40.180 39.000 0.076 0.000 1.120 132 F HN 0.673 nan 8.300 nan 0.000 0.579 133 K N 0.397 120.942 120.400 0.241 0.000 2.365 133 K HA 0.098 4.418 4.320 -0.000 0.000 0.197 133 K C -0.210 176.456 176.600 0.109 0.000 1.042 133 K CA 0.826 57.185 56.287 0.120 0.000 0.987 133 K CB 0.360 32.900 32.500 0.067 0.000 0.779 133 K HN 0.438 nan 8.250 nan 0.000 0.484 134 E N 1.265 121.547 120.200 0.137 0.000 2.416 134 E HA 0.209 4.559 4.350 -0.000 0.000 0.273 134 E C -1.366 175.262 176.600 0.047 0.000 0.935 134 E CA -0.865 55.580 56.400 0.075 0.000 0.784 134 E CB 1.441 31.169 29.700 0.045 0.000 1.301 134 E HN 0.031 nan 8.360 nan 0.000 0.454 135 D N 0.870 121.277 120.400 0.010 0.000 2.525 135 D HA 0.172 4.812 4.640 -0.000 0.000 0.235 135 D C 0.054 176.279 176.300 -0.125 0.000 1.137 135 D CA 0.430 54.406 54.000 -0.040 0.000 0.868 135 D CB 0.523 41.310 40.800 -0.021 0.000 1.180 135 D HN 0.205 nan 8.370 nan 0.000 0.465 136 V N -1.099 118.670 119.914 -0.241 0.000 3.001 136 V HA 0.585 4.705 4.120 -0.000 0.000 0.314 136 V C -0.464 175.518 176.094 -0.186 0.000 1.099 136 V CA -1.086 61.042 62.300 -0.287 0.000 0.989 136 V CB 2.228 33.692 31.823 -0.598 0.000 1.040 136 V HN 0.269 nan 8.190 nan 0.000 0.434 137 K N 2.372 122.700 120.400 -0.121 0.000 2.185 137 K HA 0.511 4.831 4.320 -0.000 0.000 0.269 137 K C 0.653 177.235 176.600 -0.031 0.000 0.987 137 K CA -0.928 55.320 56.287 -0.065 0.000 0.865 137 K CB 1.972 34.446 32.500 -0.042 0.000 1.090 137 K HN 0.553 nan 8.250 nan 0.000 0.450 138 I N 2.805 123.373 120.570 -0.002 0.000 2.145 138 I HA -0.314 3.856 4.170 -0.000 0.000 0.244 138 I C 1.527 177.724 176.117 0.134 0.000 1.075 138 I CA 1.907 63.253 61.300 0.077 0.000 1.332 138 I CB -0.465 37.558 38.000 0.038 0.000 1.033 138 I HN 0.685 nan 8.210 nan 0.000 0.410 139 E N 0.448 120.685 120.200 0.062 0.000 2.110 139 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 139 E C 2.103 178.701 176.600 -0.003 0.000 0.988 139 E CA 1.167 57.588 56.400 0.035 0.000 0.804 139 E CB -0.230 29.475 29.700 0.008 0.000 0.745 139 E HN 0.532 nan 8.360 nan 0.000 0.458 140 E N 0.088 120.278 120.200 -0.016 0.000 2.152 140 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 140 E C 1.961 178.525 176.600 -0.060 0.000 0.983 140 E CA 0.424 56.791 56.400 -0.054 0.000 0.818 140 E CB -0.022 29.641 29.700 -0.062 0.000 0.758 140 E HN 0.215 nan 8.360 nan 0.000 0.467 141 L N 0.834 122.075 121.223 0.031 0.000 2.046 141 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 141 L C 2.307 179.138 176.870 -0.064 0.000 1.077 141 L CA 1.240 56.162 54.840 0.137 0.000 0.747 141 L CB -0.335 41.922 42.059 0.330 0.000 0.896 141 L HN 0.135 nan 8.230 nan 0.000 0.432 142 E N -0.259 119.848 120.200 -0.154 0.000 2.110 142 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 142 E C 2.144 178.589 176.600 -0.260 0.000 0.988 142 E CA 0.892 57.062 56.400 -0.383 0.000 0.804 142 E CB 0.086 29.659 29.700 -0.212 0.000 0.745 142 E HN 0.371 nan 8.360 nan 0.000 0.458 143 E N 0.792 120.889 120.200 -0.172 0.000 2.085 143 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 143 E C 1.883 178.358 176.600 -0.208 0.000 0.994 143 E CA 0.959 57.260 56.400 -0.165 0.000 0.801 143 E CB -0.064 29.548 29.700 -0.146 0.000 0.743 143 E HN 0.112 nan 8.360 nan 0.000 0.453 144 K N 0.619 120.851 120.400 -0.280 0.000 2.209 144 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 144 K C 2.281 178.779 176.600 -0.171 0.000 1.048 144 K CA 0.329 56.348 56.287 -0.447 0.000 0.940 144 K CB -0.426 31.500 32.500 -0.956 0.000 0.729 144 K HN 0.223 nan 8.250 nan 0.000 0.451 145 L N 0.938 122.127 121.223 -0.056 0.000 2.265 145 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 145 L C 2.196 179.038 176.870 -0.046 0.000 1.117 145 L CA 1.093 55.923 54.840 -0.016 0.000 0.782 145 L CB -0.250 41.646 42.059 -0.272 0.000 0.914 145 L HN 0.203 nan 8.230 nan 0.000 0.441 146 K N 0.139 120.486 120.400 -0.088 0.000 2.148 146 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 146 K C 0.555 177.135 176.600 -0.033 0.000 1.050 146 K CA 0.563 56.811 56.287 -0.065 0.000 0.942 146 K CB -0.035 32.418 32.500 -0.079 0.000 0.724 146 K HN 0.452 nan 8.250 nan 0.000 0.446 147 E N 0.935 121.116 120.200 -0.032 0.000 2.425 147 E HA -0.066 4.284 4.350 -0.000 0.000 0.258 147 E C 0.952 177.573 176.600 0.035 0.000 1.151 147 E CA -0.212 56.190 56.400 0.004 0.000 0.958 147 E CB 0.542 30.255 29.700 0.021 0.000 0.968 147 E HN 0.093 nan 8.360 nan 0.000 0.451 148 E N 0.935 121.155 120.200 0.034 0.000 2.051 148 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 148 E C 0.251 176.886 176.600 0.058 0.000 0.991 148 E CA 1.339 57.762 56.400 0.037 0.000 0.799 148 E CB 0.115 29.829 29.700 0.024 0.000 0.748 148 E HN 0.407 nan 8.360 nan 0.000 0.449 149 D N -0.976 119.459 120.400 0.057 0.000 3.118 149 D HA 0.026 4.666 4.640 -0.000 0.000 0.286 149 D C -1.254 175.058 176.300 0.020 0.000 1.255 149 D CA -0.342 53.695 54.000 0.062 0.000 0.748 149 D CB -0.575 40.246 40.800 0.034 0.000 1.332 149 D HN -0.148 nan 8.370 nan 0.000 0.575 150 F N 1.612 121.482 119.950 -0.133 0.000 2.608 150 F HA 0.165 4.692 4.527 -0.000 0.000 0.380 150 F C 0.629 176.237 175.800 -0.322 0.000 1.083 150 F CA 0.066 57.886 58.000 -0.301 0.000 1.266 150 F CB 0.677 39.354 39.000 -0.538 0.000 1.076 150 F HN 0.065 nan 8.300 nan 0.000 0.574 151 D N 6.369 126.116 120.400 -1.089 0.000 2.435 151 D HA 0.023 4.663 4.640 -0.000 0.000 0.230 151 D C 0.741 176.521 176.300 -0.867 0.000 1.215 151 D CA 0.095 53.656 54.000 -0.731 0.000 0.947 151 D CB -0.318 40.169 40.800 -0.521 0.000 1.048 151 D HN 0.464 nan 8.370 nan 0.000 0.512 152 F N 2.062 121.868 119.950 -0.239 0.000 2.333 152 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 152 F C 2.207 177.956 175.800 -0.085 0.000 1.083 152 F CA 0.742 58.791 58.000 0.083 0.000 1.395 152 F CB -0.039 39.123 39.000 0.270 0.000 1.056 152 F HN 0.302 nan 8.300 nan 0.000 0.529 153 K N -0.255 120.057 120.400 -0.147 0.000 2.209 153 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 153 K C 1.986 178.481 176.600 -0.177 0.000 1.048 153 K CA 1.742 57.804 56.287 -0.375 0.000 0.940 153 K CB -0.777 31.169 32.500 -0.923 0.000 0.729 153 K HN 0.374 nan 8.250 nan 0.000 0.451 154 T N -0.431 114.034 114.554 -0.148 0.000 3.025 154 T HA -0.053 4.297 4.350 -0.000 0.000 0.270 154 T C 1.623 176.373 174.700 0.084 0.000 1.126 154 T CA 0.761 62.831 62.100 -0.050 0.000 1.105 154 T CB -0.208 68.577 68.868 -0.140 0.000 0.884 154 T HN 0.137 nan 8.240 nan 0.000 0.522 155 L N -0.150 121.185 121.223 0.185 0.000 2.607 155 L HA 0.434 4.774 4.340 -0.000 0.000 0.228 155 L C 0.581 177.648 176.870 0.329 0.000 1.123 155 L CA -0.068 54.972 54.840 0.333 0.000 0.890 155 L CB -0.129 42.271 42.059 0.568 0.000 1.103 155 L HN 0.242 nan 8.230 nan 0.000 0.468 156 L N -0.433 120.896 121.223 0.176 0.000 2.334 156 L HA 0.312 4.652 4.340 -0.000 0.000 0.270 156 L C -0.132 176.773 176.870 0.058 0.000 1.018 156 L CA -0.806 54.088 54.840 0.090 0.000 0.811 156 L CB 1.313 43.383 42.059 0.019 0.000 1.271 156 L HN 0.036 nan 8.230 nan 0.000 0.443 157 N N 0.178 118.864 118.700 -0.024 0.000 2.411 157 N HA 0.070 4.810 4.740 -0.000 0.000 0.261 157 N C -0.830 174.448 175.510 -0.388 0.000 1.248 157 N CA 0.281 53.185 53.050 -0.243 0.000 0.885 157 N CB 0.393 38.715 38.487 -0.274 0.000 1.062 157 N HN 0.505 nan 8.380 nan 0.000 0.471 158 T N 2.941 117.186 114.554 -0.514 0.000 2.767 158 T HA 0.391 4.741 4.350 -0.000 0.000 0.284 158 T C -0.643 173.628 174.700 -0.714 0.000 0.973 158 T CA -0.322 61.461 62.100 -0.529 0.000 0.996 158 T CB 0.184 68.899 68.868 -0.254 0.000 0.927 158 T HN 0.201 nan 8.240 nan 0.000 0.456 159 F N 1.684 121.474 119.950 -0.267 0.000 2.460 159 F HA 0.364 4.891 4.527 -0.000 0.000 0.341 159 F C 0.718 176.452 175.800 -0.110 0.000 1.130 159 F CA -1.067 56.882 58.000 -0.086 0.000 0.962 159 F CB 1.322 40.386 39.000 0.105 0.000 1.171 159 F HN 0.459 nan 8.300 nan 0.000 0.436 160 E N 2.201 122.449 120.200 0.082 0.000 2.129 160 E HA 0.223 4.573 4.350 -0.000 0.000 0.283 160 E C 0.067 176.728 176.600 0.102 0.000 1.080 160 E CA -0.395 56.032 56.400 0.045 0.000 0.867 160 E CB 0.793 30.501 29.700 0.013 0.000 1.056 160 E HN 0.621 nan 8.360 nan 0.000 0.404 161 T N 0.504 115.114 114.554 0.094 0.000 2.874 161 T HA 0.472 4.822 4.350 -0.000 0.000 0.281 161 T C 0.385 175.110 174.700 0.043 0.000 0.994 161 T CA -0.895 61.267 62.100 0.103 0.000 1.015 161 T CB 1.474 70.416 68.868 0.123 0.000 1.028 161 T HN 0.368 nan 8.240 nan 0.000 0.523 162 T N -1.329 113.242 114.554 0.028 0.000 2.924 162 T HA 0.635 4.985 4.350 -0.000 0.000 0.291 162 T C -3.134 171.551 174.700 -0.026 0.000 1.045 162 T CA -2.405 59.701 62.100 0.009 0.000 1.015 162 T CB 1.086 69.972 68.868 0.031 0.000 1.103 162 T HN 0.403 nan 8.240 nan 0.000 0.496 163 P HA 0.093 nan 4.420 nan 0.000 0.263 163 P C -0.456 176.763 177.300 -0.135 0.000 1.175 163 P CA 0.592 63.554 63.100 -0.229 0.000 0.761 163 P CB -0.294 31.282 31.700 -0.208 0.000 0.794 164 Y N -0.920 119.378 120.300 -0.003 0.000 4.929 164 Y HA -0.238 4.312 4.550 -0.000 0.000 0.252 164 Y C 0.651 176.507 175.900 -0.072 0.000 0.950 164 Y CA 0.492 58.575 58.100 -0.029 0.000 1.935 164 Y CB -2.831 35.657 38.460 0.046 0.000 1.440 164 Y HN 0.364 nan 8.280 nan 0.000 0.567 165 D N 1.221 121.608 120.400 -0.021 0.000 2.449 165 D HA 0.332 4.972 4.640 -0.000 0.000 0.236 165 D C 0.949 177.127 176.300 -0.203 0.000 1.149 165 D CA 1.321 55.235 54.000 -0.145 0.000 0.878 165 D CB 0.816 41.516 40.800 -0.166 0.000 1.198 165 D HN 0.356 nan 8.370 nan 0.000 0.446 166 T N -1.456 112.866 114.554 -0.386 0.000 2.916 166 T HA 0.763 5.113 4.350 -0.000 0.000 0.292 166 T C -0.651 173.594 174.700 -0.757 0.000 1.055 166 T CA -0.833 61.074 62.100 -0.322 0.000 1.009 166 T CB 0.913 69.693 68.868 -0.147 0.000 1.118 166 T HN 0.169 nan 8.240 nan 0.000 0.497 167 F N -0.189 119.684 119.950 -0.128 0.000 2.599 167 F HA 0.675 5.202 4.527 -0.000 0.000 0.311 167 F C -0.709 174.904 175.800 -0.312 0.000 1.076 167 F CA -1.166 56.648 58.000 -0.309 0.000 0.937 167 F CB 2.567 41.273 39.000 -0.490 0.000 1.282 167 F HN 0.442 nan 8.300 nan 0.000 0.460 168 V N 4.344 124.150 119.914 -0.181 0.000 2.407 168 V HA 0.405 4.525 4.120 -0.000 0.000 0.291 168 V C -0.621 175.281 176.094 -0.319 0.000 1.018 168 V CA -0.603 61.565 62.300 -0.219 0.000 0.842 168 V CB 1.519 33.245 31.823 -0.162 0.000 0.996 168 V HN 0.419 nan 8.190 nan 0.000 0.426 169 I N 5.364 125.675 120.570 -0.432 0.000 2.306 169 I HA 0.470 4.640 4.170 -0.000 0.000 0.288 169 I C 0.593 176.552 176.117 -0.264 0.000 1.036 169 I CA -0.217 60.787 61.300 -0.494 0.000 1.221 169 I CB 0.904 38.366 38.000 -0.895 0.000 1.385 169 I HN 0.535 nan 8.210 nan 0.000 0.472 170 R N 6.107 126.490 120.500 -0.196 0.000 2.528 170 R HA 0.428 4.768 4.340 -0.000 0.000 0.271 170 R C -2.291 173.976 176.300 -0.056 0.000 1.056 170 R CA -1.623 54.412 56.100 -0.108 0.000 1.117 170 R CB 0.413 30.655 30.300 -0.097 0.000 1.085 170 R HN 0.262 nan 8.270 nan 0.000 0.530 171 P HA -0.073 nan 4.420 nan 0.000 0.264 171 P C 0.537 177.847 177.300 0.017 0.000 1.183 171 P CA 1.116 64.238 63.100 0.037 0.000 0.763 171 P CB 0.515 32.238 31.700 0.039 0.000 0.807 172 G N 2.595 111.414 108.800 0.031 0.000 2.241 172 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 172 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 172 G C 0.153 175.044 174.900 -0.015 0.000 0.998 172 G CA -0.450 44.661 45.100 0.019 0.000 0.621 172 G HN 0.485 nan 8.290 nan 0.000 0.519 173 I N 3.706 124.242 120.570 -0.057 0.000 2.379 173 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 173 I C -1.667 174.361 176.117 -0.148 0.000 1.063 173 I CA -2.638 58.589 61.300 -0.121 0.000 1.351 173 I CB 0.393 38.293 38.000 -0.165 0.000 1.410 173 I HN 0.019 nan 8.210 nan 0.000 0.505 174 P HA 0.198 nan 4.420 nan 0.000 0.275 174 P C -0.753 176.304 177.300 -0.405 0.000 1.227 174 P CA 0.429 63.263 63.100 -0.444 0.000 0.781 174 P CB 0.861 32.146 31.700 -0.692 0.000 0.906 175 H N 0.189 118.873 119.070 -0.643 0.000 3.014 175 H HA 0.819 5.375 4.556 -0.000 0.000 0.337 175 H C -1.950 173.077 175.328 -0.503 0.000 1.320 175 H CA -1.135 54.605 56.048 -0.514 0.000 1.128 175 H CB 1.231 30.677 29.762 -0.527 0.000 1.862 175 H HN 0.649 nan 8.280 nan 0.000 0.536 176 A N 0.137 122.902 122.820 -0.092 0.000 2.540 176 A HA 0.760 5.079 4.320 -0.000 0.000 0.291 176 A C -1.079 176.679 177.584 0.290 0.000 1.083 176 A CA -0.280 51.764 52.037 0.012 0.000 0.650 176 A CB 1.363 20.271 19.000 -0.154 0.000 1.292 176 A HN 1.323 nan 8.150 nan 0.000 0.435 177 G N -0.890 108.024 108.800 0.189 0.000 2.690 177 G HA2 0.639 4.599 3.960 -0.000 0.000 0.291 177 G HA3 0.639 4.599 3.960 -0.000 0.000 0.291 177 G C -1.598 173.379 174.900 0.129 0.000 1.403 177 G CA -0.015 45.194 45.100 0.182 0.000 0.864 177 G HN 0.887 nan 8.290 nan 0.000 0.480 178 E N -0.362 119.922 120.200 0.140 0.000 2.311 178 E HA 0.470 4.820 4.350 -0.000 0.000 0.281 178 E C 0.421 177.050 176.600 0.049 0.000 0.905 178 E CA -0.191 56.273 56.400 0.106 0.000 0.778 178 E CB 1.161 30.980 29.700 0.199 0.000 1.240 178 E HN 1.790 nan 8.360 nan 0.000 0.410 179 G N 3.433 112.250 108.800 0.028 0.000 2.283 179 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.280 179 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.280 179 G C -0.567 174.302 174.900 -0.051 0.000 1.029 179 G CA 0.728 45.828 45.100 -0.000 0.000 0.840 179 G HN 0.347 nan 8.290 nan 0.000 0.505 180 L N -0.171 121.012 121.223 -0.066 0.000 2.349 180 L HA 0.746 5.086 4.340 -0.000 0.000 0.278 180 L C 0.278 177.035 176.870 -0.190 0.000 0.996 180 L CA -0.981 53.785 54.840 -0.125 0.000 0.825 180 L CB 1.269 43.264 42.059 -0.106 0.000 1.243 180 L HN 0.227 nan 8.230 nan 0.000 0.412 181 R N 3.877 124.183 120.500 -0.323 0.000 2.294 181 R HA 0.801 5.141 4.340 -0.000 0.000 0.319 181 R C -1.399 174.736 176.300 -0.274 0.000 0.984 181 R CA -0.666 55.109 56.100 -0.542 0.000 0.861 181 R CB 2.102 31.593 30.300 -1.348 0.000 1.104 181 R HN 0.445 nan 8.270 nan 0.000 0.451 182 V N 4.493 124.375 119.914 -0.053 0.000 2.969 182 V HA 0.393 4.513 4.120 -0.000 0.000 0.304 182 V C -1.816 174.300 176.094 0.036 0.000 1.192 182 V CA -1.054 61.151 62.300 -0.159 0.000 0.962 182 V CB 2.249 33.831 31.823 -0.402 0.000 1.045 182 V HN 0.608 nan 8.190 nan 0.000 0.428 183 L N 5.007 126.180 121.223 -0.084 0.000 2.257 183 L HA 0.615 4.955 4.340 -0.000 0.000 0.290 183 L C -0.106 176.695 176.870 -0.115 0.000 1.044 183 L CA 0.526 55.357 54.840 -0.015 0.000 0.810 183 L CB 1.130 43.220 42.059 0.052 0.000 1.193 183 L HN 0.864 nan 8.230 nan 0.000 0.425 184 E N 4.065 124.181 120.200 -0.141 0.000 2.175 184 E HA 0.486 4.836 4.350 -0.000 0.000 0.278 184 E C -1.585 174.966 176.600 -0.080 0.000 0.969 184 E CA -0.705 55.631 56.400 -0.107 0.000 0.796 184 E CB 1.530 31.124 29.700 -0.178 0.000 1.104 184 E HN 0.517 nan 8.360 nan 0.000 0.395 185 V N 4.204 124.106 119.914 -0.019 0.000 2.378 185 V HA 0.338 4.458 4.120 -0.000 0.000 0.288 185 V C -0.050 175.916 176.094 -0.213 0.000 1.016 185 V CA -0.474 61.714 62.300 -0.188 0.000 0.840 185 V CB 1.070 32.773 31.823 -0.199 0.000 0.994 185 V HN 0.748 nan 8.190 nan 0.000 0.431 186 S N 2.858 118.335 115.700 -0.372 0.000 2.704 186 S HA 0.671 5.141 4.470 -0.000 0.000 0.296 186 S C -0.088 174.286 174.600 -0.376 0.000 1.138 186 S CA -0.770 57.299 58.200 -0.219 0.000 0.875 186 S CB 1.679 64.800 63.200 -0.132 0.000 1.151 186 S HN 0.530 nan 8.310 nan 0.000 0.500 187 S N 1.713 117.373 115.700 -0.067 0.000 2.549 187 S HA 0.053 4.523 4.470 -0.000 0.000 0.278 187 S C 0.436 174.963 174.600 -0.122 0.000 1.344 187 S CA -0.189 57.979 58.200 -0.053 0.000 1.025 187 S CB -0.464 62.755 63.200 0.030 0.000 0.851 187 S HN 0.765 nan 8.310 nan 0.000 0.530 188 N N 1.659 120.313 118.700 -0.077 0.000 3.103 188 N HA 0.175 4.915 4.740 -0.000 0.000 0.305 188 N C -0.859 174.711 175.510 0.099 0.000 1.232 188 N CA 0.096 53.149 53.050 0.005 0.000 1.190 188 N CB -0.402 38.112 38.487 0.046 0.000 1.461 188 N HN 0.495 nan 8.380 nan 0.000 0.538 189 S N -0.252 115.477 115.700 0.049 0.000 2.535 189 S HA 0.345 4.815 4.470 -0.000 0.000 0.272 189 S C 0.242 174.812 174.600 -0.050 0.000 1.149 189 S CA -0.549 57.703 58.200 0.086 0.000 0.888 189 S CB 0.473 63.695 63.200 0.037 0.000 1.110 189 S HN 0.365 nan 8.310 nan 0.000 0.463 190 T N 1.721 116.274 114.554 -0.002 0.000 3.129 190 T HA 0.373 4.723 4.350 -0.000 0.000 0.267 190 T C 0.513 175.227 174.700 0.024 0.000 1.018 190 T CA -0.272 61.802 62.100 -0.044 0.000 0.903 190 T CB -0.523 68.324 68.868 -0.035 0.000 1.067 190 T HN 0.514 nan 8.240 nan 0.000 0.549 191 L N 2.549 123.771 121.223 -0.002 0.000 2.584 191 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 191 L C 0.387 177.204 176.870 -0.089 0.000 1.195 191 L CA -0.041 54.751 54.840 -0.081 0.000 0.920 191 L CB -0.005 41.992 42.059 -0.104 0.000 1.173 191 L HN 0.437 nan 8.230 nan 0.000 0.489 192 A N 4.386 127.072 122.820 -0.223 0.000 2.488 192 A HA 0.683 5.003 4.320 -0.000 0.000 0.295 192 A C -1.665 175.741 177.584 -0.297 0.000 1.045 192 A CA -0.520 51.400 52.037 -0.195 0.000 0.703 192 A CB 1.007 20.033 19.000 0.043 0.000 1.271 192 A HN 0.452 nan 8.150 nan 0.000 0.400 193 Y N 1.048 121.345 120.300 -0.005 0.000 2.328 193 Y HA 0.638 5.188 4.550 -0.000 0.000 0.336 193 Y C -0.360 175.550 175.900 0.018 0.000 0.960 193 Y CA -1.295 56.850 58.100 0.076 0.000 1.134 193 Y CB 1.110 39.597 38.460 0.046 0.000 1.166 193 Y HN 0.577 nan 8.280 nan 0.000 0.464 194 F N 1.959 122.098 119.950 0.315 0.000 2.377 194 F HA 0.364 4.891 4.527 -0.000 0.000 0.328 194 F C 0.083 176.144 175.800 0.436 0.000 1.094 194 F CA -0.735 57.445 58.000 0.299 0.000 1.093 194 F CB 0.601 39.706 39.000 0.175 0.000 1.214 194 F HN 0.302 nan 8.300 nan 0.000 0.518 195 F N 3.407 123.496 119.950 0.231 0.000 2.677 195 F HA 0.144 4.671 4.527 -0.000 0.000 0.358 195 F C 0.051 175.945 175.800 0.157 0.000 1.266 195 F CA -0.575 57.516 58.000 0.151 0.000 1.262 195 F CB -1.694 37.121 39.000 -0.308 0.000 1.684 195 F HN 0.371 nan 8.300 nan 0.000 0.671 196 N N -1.722 117.212 118.700 0.390 0.000 2.732 196 N HA 0.130 4.870 4.740 -0.000 0.000 0.259 196 N C 0.614 176.252 175.510 0.213 0.000 1.402 196 N CA -0.781 52.411 53.050 0.237 0.000 0.829 196 N CB 0.603 39.224 38.487 0.222 0.000 1.495 196 N HN -0.021 nan 8.380 nan 0.000 0.511 197 E N 0.397 120.661 120.200 0.108 0.000 2.085 197 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 197 E C 0.730 177.422 176.600 0.152 0.000 0.994 197 E CA 1.262 57.716 56.400 0.091 0.000 0.801 197 E CB -0.246 29.475 29.700 0.035 0.000 0.743 197 E HN 0.699 nan 8.360 nan 0.000 0.453 198 N N 0.417 119.203 118.700 0.143 0.000 2.104 198 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 198 N C 0.588 176.192 175.510 0.156 0.000 1.024 198 N CA 1.591 54.721 53.050 0.133 0.000 0.853 198 N CB 0.003 38.563 38.487 0.122 0.000 1.008 198 N HN 0.092 nan 8.380 nan 0.000 0.424 199 D N -1.010 119.519 120.400 0.215 0.000 2.369 199 D HA 0.002 4.642 4.640 -0.000 0.000 0.211 199 D C 1.298 177.667 176.300 0.115 0.000 1.077 199 D CA -0.259 53.856 54.000 0.191 0.000 0.842 199 D CB -0.489 40.507 40.800 0.326 0.000 0.947 199 D HN 0.376 nan 8.370 nan 0.000 0.509 200 W N 1.918 123.196 121.300 -0.038 0.000 2.342 200 W HA -0.180 4.480 4.660 -0.000 0.000 0.297 200 W C 1.325 177.770 176.519 -0.124 0.000 1.213 200 W CA 0.923 58.207 57.345 -0.101 0.000 1.251 200 W CB 0.383 29.787 29.460 -0.093 0.000 1.136 200 W HN -0.044 nan 8.180 nan 0.000 0.526 201 E N 0.374 120.539 120.200 -0.058 0.000 2.118 201 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 201 E C 1.930 178.354 176.600 -0.293 0.000 0.992 201 E CA 1.264 57.572 56.400 -0.154 0.000 0.804 201 E CB -0.302 29.358 29.700 -0.067 0.000 0.741 201 E HN 0.282 nan 8.360 nan 0.000 0.458 202 K N 0.438 120.610 120.400 -0.380 0.000 2.076 202 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 202 K C 2.384 178.658 176.600 -0.542 0.000 1.051 202 K CA 0.424 56.336 56.287 -0.625 0.000 0.949 202 K CB -0.797 30.933 32.500 -1.284 0.000 0.726 202 K HN 0.017 nan 8.250 nan 0.000 0.443 203 V N 2.479 122.096 119.914 -0.495 0.000 2.282 203 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 203 V C 2.347 178.082 176.094 -0.597 0.000 1.057 203 V CA 1.857 63.845 62.300 -0.520 0.000 1.032 203 V CB -0.467 30.827 31.823 -0.881 0.000 0.645 203 V HN 0.352 nan 8.190 nan 0.000 0.447 204 K N -0.158 119.792 120.400 -0.750 0.000 2.103 204 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 204 K C 2.164 178.592 176.600 -0.287 0.000 1.048 204 K CA 1.476 57.442 56.287 -0.535 0.000 0.930 204 K CB -0.227 31.998 32.500 -0.458 0.000 0.716 204 K HN 0.451 nan 8.250 nan 0.000 0.444 205 K N 0.447 120.697 120.400 -0.250 0.000 2.296 205 K HA -0.062 4.258 4.320 -0.000 0.000 0.200 205 K C 1.856 178.402 176.600 -0.090 0.000 1.048 205 K CA 1.118 57.316 56.287 -0.148 0.000 0.966 205 K CB 0.358 32.773 32.500 -0.142 0.000 0.754 205 K HN 0.131 nan 8.250 nan 0.000 0.466 206 V N -2.181 117.681 119.914 -0.087 0.000 3.562 206 V HA 0.199 4.319 4.120 -0.000 0.000 0.270 206 V C 0.235 176.331 176.094 0.003 0.000 1.418 206 V CA -0.521 61.779 62.300 -0.000 0.000 1.033 206 V CB -0.039 31.845 31.823 0.102 0.000 0.820 206 V HN -0.007 nan 8.190 nan 0.000 0.441 207 L N 3.389 124.587 121.223 -0.041 0.000 2.410 207 L HA 0.436 4.776 4.340 -0.000 0.000 0.273 207 L C 0.184 177.091 176.870 0.062 0.000 1.144 207 L CA 0.387 55.237 54.840 0.017 0.000 0.863 207 L CB 0.274 42.318 42.059 -0.025 0.000 1.140 207 L HN 0.396 nan 8.230 nan 0.000 0.463 208 N N 2.442 121.201 118.700 0.099 0.000 2.399 208 N HA 0.036 4.776 4.740 -0.000 0.000 0.259 208 N C 0.658 176.339 175.510 0.284 0.000 1.160 208 N CA 0.561 53.685 53.050 0.124 0.000 0.946 208 N CB 0.786 39.318 38.487 0.075 0.000 1.156 208 N HN 0.768 nan 8.380 nan 0.000 0.489 209 T N -0.348 114.331 114.554 0.208 0.000 3.107 209 T HA 0.173 4.523 4.350 -0.000 0.000 0.249 209 T C 0.585 175.351 174.700 0.110 0.000 1.096 209 T CA 0.090 62.290 62.100 0.168 0.000 1.012 209 T CB 0.175 69.040 68.868 -0.005 0.000 0.977 209 T HN 0.107 nan 8.240 nan 0.000 0.527 210 K N 2.238 122.728 120.400 0.150 0.000 2.154 210 K HA 0.312 4.632 4.320 -0.000 0.000 0.264 210 K C 0.187 176.884 176.600 0.161 0.000 1.008 210 K CA -0.631 55.719 56.287 0.104 0.000 0.937 210 K CB 1.056 33.594 32.500 0.064 0.000 1.002 210 K HN 0.287 nan 8.250 nan 0.000 0.469 211 K N 1.178 121.643 120.400 0.108 0.000 2.511 211 K HA 0.012 4.332 4.320 -0.000 0.000 0.280 211 K C -0.761 175.875 176.600 0.060 0.000 1.008 211 K CA 0.068 56.418 56.287 0.105 0.000 1.050 211 K CB 0.356 32.894 32.500 0.063 0.000 0.889 211 K HN 0.184 nan 8.250 nan 0.000 0.484 212 V N 5.095 125.036 119.914 0.045 0.000 2.448 212 V HA 0.156 4.275 4.120 -0.000 0.000 0.295 212 V C -0.307 175.739 176.094 -0.081 0.000 1.025 212 V CA -0.889 61.387 62.300 -0.040 0.000 0.859 212 V CB 1.599 33.395 31.823 -0.045 0.000 0.988 212 V HN 0.811 nan 8.190 nan 0.000 0.431 213 E N 3.142 123.217 120.200 -0.209 0.000 2.383 213 E HA 0.139 4.489 4.350 -0.000 0.000 0.264 213 E C 0.970 177.420 176.600 -0.250 0.000 1.050 213 E CA -0.113 56.131 56.400 -0.260 0.000 0.896 213 E CB 1.115 30.519 29.700 -0.494 0.000 0.982 213 E HN 0.659 nan 8.360 nan 0.000 0.424 214 E N 1.213 121.400 120.200 -0.021 0.000 2.085 214 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 214 E C 1.709 178.357 176.600 0.080 0.000 0.994 214 E CA 1.410 57.924 56.400 0.191 0.000 0.801 214 E CB -0.380 29.514 29.700 0.324 0.000 0.743 214 E HN 0.560 nan 8.360 nan 0.000 0.453 215 F N 1.359 121.356 119.950 0.077 0.000 2.408 215 F HA -0.037 4.490 4.527 -0.000 0.000 0.300 215 F C 1.526 177.319 175.800 -0.012 0.000 1.090 215 F CA 0.849 58.859 58.000 0.016 0.000 1.427 215 F CB -0.402 38.603 39.000 0.008 0.000 1.070 215 F HN -0.118 nan 8.300 nan 0.000 0.549 216 E N 0.760 120.637 120.200 -0.538 0.000 2.358 216 E HA -0.043 4.307 4.350 -0.000 0.000 0.195 216 E C 2.194 178.692 176.600 -0.171 0.000 1.010 216 E CA 1.197 57.392 56.400 -0.342 0.000 0.856 216 E CB 0.014 29.447 29.700 -0.445 0.000 0.795 216 E HN 0.569 nan 8.360 nan 0.000 0.504 217 V N -2.118 117.711 119.914 -0.142 0.000 3.570 217 V HA 0.190 4.310 4.120 -0.000 0.000 0.257 217 V C 0.652 176.644 176.094 -0.170 0.000 1.272 217 V CA -0.185 62.030 62.300 -0.141 0.000 1.079 217 V CB 0.059 31.811 31.823 -0.120 0.000 0.829 217 V HN -0.119 nan 8.190 nan 0.000 0.454 218 K N 1.988 122.254 120.400 -0.223 0.000 2.322 218 K HA 0.538 4.858 4.320 -0.000 0.000 0.283 218 K C 0.607 177.033 176.600 -0.290 0.000 1.042 218 K CA 0.443 56.482 56.287 -0.413 0.000 0.958 218 K CB 1.253 33.564 32.500 -0.314 0.000 0.984 218 K HN 0.560 nan 8.250 nan 0.000 0.473 219 G N 2.429 111.005 108.800 -0.373 0.000 2.532 219 G HA2 0.224 4.183 3.960 -0.000 0.000 0.291 219 G HA3 0.224 4.183 3.960 -0.000 0.000 0.291 219 G C -0.664 174.124 174.900 -0.187 0.000 1.349 219 G CA -0.606 44.363 45.100 -0.218 0.000 1.038 219 G HN 0.463 nan 8.290 nan 0.000 0.518 220 K N -0.186 120.147 120.400 -0.111 0.000 2.126 220 K HA 0.221 4.541 4.320 -0.000 0.000 0.257 220 K C -0.021 176.535 176.600 -0.074 0.000 1.007 220 K CA -0.627 55.614 56.287 -0.078 0.000 0.928 220 K CB 0.914 33.391 32.500 -0.039 0.000 1.013 220 K HN 0.298 nan 8.250 nan 0.000 0.473 221 K N 1.569 121.940 120.400 -0.049 0.000 2.466 221 K HA -0.023 4.297 4.320 -0.000 0.000 0.278 221 K C 0.208 176.817 176.600 0.015 0.000 1.048 221 K CA 1.456 57.736 56.287 -0.012 0.000 1.088 221 K CB -0.680 31.825 32.500 0.009 0.000 0.884 221 K HN 0.721 nan 8.250 nan 0.000 0.478 225 E N -0.160 120.003 120.200 -0.062 0.000 2.412 225 E HA 0.764 5.114 4.350 -0.000 0.000 0.279 225 E C -0.269 176.195 176.600 -0.228 0.000 0.984 225 E CA -0.369 55.950 56.400 -0.134 0.000 0.788 225 E CB 1.823 31.490 29.700 -0.056 0.000 1.277 225 E HN 1.028 nan 8.360 nan 0.000 0.455 226 T N -1.774 112.521 114.554 -0.432 0.000 2.819 226 T HA 0.308 4.658 4.350 -0.000 0.000 0.271 226 T C 0.627 175.136 174.700 -0.317 0.000 0.986 226 T CA -0.646 61.186 62.100 -0.448 0.000 0.989 226 T CB 1.055 69.465 68.868 -0.764 0.000 1.396 226 T HN 0.429 nan 8.240 nan 0.000 0.597 227 E N 0.138 120.192 120.200 -0.244 0.000 2.435 227 E HA 0.078 4.428 4.350 -0.000 0.000 0.195 227 E C 1.158 177.712 176.600 -0.077 0.000 1.029 227 E CA 0.520 56.846 56.400 -0.123 0.000 0.865 227 E CB -0.169 29.486 29.700 -0.075 0.000 0.833 227 E HN 0.627 nan 8.360 nan 0.000 0.510 228 N N -0.855 117.752 118.700 -0.154 0.000 2.332 228 N HA 0.094 4.834 4.740 -0.000 0.000 0.190 228 N C -0.252 175.381 175.510 0.204 0.000 1.117 228 N CA -0.006 53.116 53.050 0.120 0.000 0.883 228 N CB 0.680 39.333 38.487 0.277 0.000 1.089 228 N HN -0.008 nan 8.380 nan 0.000 0.480 229 F N -2.198 117.746 119.950 -0.011 0.000 2.741 229 F HA 0.803 5.330 4.527 -0.000 0.000 0.311 229 F C -0.421 175.205 175.800 -0.290 0.000 1.149 229 F CA -1.250 56.658 58.000 -0.152 0.000 0.930 229 F CB 0.682 39.562 39.000 -0.199 0.000 1.312 229 F HN -0.185 nan 8.300 nan 0.000 0.450 230 G N 0.233 108.765 108.800 -0.446 0.000 2.687 230 G HA2 0.777 4.737 3.960 -0.000 0.000 0.291 230 G HA3 0.777 4.737 3.960 -0.000 0.000 0.291 230 G C -2.403 172.054 174.900 -0.739 0.000 1.420 230 G CA -0.652 44.087 45.100 -0.601 0.000 0.796 230 G HN 1.422 nan 8.290 nan 0.000 0.485 231 L N -2.104 118.960 121.223 -0.265 0.000 2.466 231 L HA 0.965 5.304 4.340 -0.000 0.000 0.258 231 L C -0.787 176.192 176.870 0.182 0.000 0.973 231 L CA -1.034 53.804 54.840 -0.003 0.000 0.826 231 L CB 2.204 44.293 42.059 0.049 0.000 1.372 231 L HN 0.854 nan 8.230 nan 0.000 0.409 232 E N 1.017 121.364 120.200 0.246 0.000 2.356 232 E HA 0.689 5.039 4.350 -0.000 0.000 0.275 232 E C -1.589 175.095 176.600 0.140 0.000 0.904 232 E CA -1.194 55.317 56.400 0.185 0.000 0.757 232 E CB 2.479 32.292 29.700 0.189 0.000 1.232 232 E HN 0.422 nan 8.360 nan 0.000 0.442 233 V N 2.380 122.346 119.914 0.086 0.000 2.406 233 V HA 0.200 4.320 4.120 -0.000 0.000 0.272 233 V C -0.212 175.885 176.094 0.006 0.000 1.043 233 V CA -0.670 61.652 62.300 0.037 0.000 0.915 233 V CB 1.169 32.948 31.823 -0.075 0.000 0.988 233 V HN 0.547 nan 8.190 nan 0.000 0.466 234 V N 4.449 124.373 119.914 0.015 0.000 2.370 234 V HA 0.322 4.442 4.120 -0.000 0.000 0.279 234 V C -0.149 175.958 176.094 0.021 0.000 1.029 234 V CA -0.781 61.525 62.300 0.009 0.000 0.870 234 V CB 1.429 33.256 31.823 0.007 0.000 0.984 234 V HN 0.771 nan 8.190 nan 0.000 0.451 235 D N 4.001 124.407 120.400 0.010 0.000 2.325 235 D HA 0.338 4.978 4.640 -0.000 0.000 0.251 235 D C -0.304 176.032 176.300 0.060 0.000 1.196 235 D CA 0.146 54.163 54.000 0.029 0.000 0.866 235 D CB 1.816 42.618 40.800 0.003 0.000 1.101 235 D HN 0.273 nan 8.370 nan 0.000 0.476 236 V N 2.843 122.825 119.914 0.114 0.000 2.384 236 V HA 0.384 4.504 4.120 -0.000 0.000 0.287 236 V C 0.260 176.390 176.094 0.060 0.000 1.020 236 V CA -0.486 61.885 62.300 0.119 0.000 0.850 236 V CB 1.900 33.879 31.823 0.261 0.000 0.987 236 V HN 0.464 nan 8.190 nan 0.000 0.436 237 T N 4.182 118.756 114.554 0.033 0.000 2.963 237 T HA 0.684 5.034 4.350 -0.000 0.000 0.328 237 T C 0.495 175.200 174.700 0.008 0.000 1.048 237 T CA 0.413 62.519 62.100 0.010 0.000 1.033 237 T CB 0.944 69.818 68.868 0.009 0.000 1.010 237 T HN 1.415 nan 8.240 nan 0.000 0.469 238 G N 3.348 112.148 108.800 0.000 0.000 2.545 238 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.240 238 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.240 238 G C -0.385 174.526 174.900 0.017 0.000 1.172 238 G CA -0.429 44.674 45.100 0.005 0.000 0.949 238 G HN 0.766 nan 8.290 nan 0.000 0.574 239 T N 1.343 115.909 114.554 0.020 0.000 2.779 239 T HA 0.763 5.112 4.350 -0.000 0.000 0.280 239 T C 0.179 174.893 174.700 0.022 0.000 0.987 239 T CA 0.697 62.814 62.100 0.029 0.000 0.966 239 T CB 1.489 70.372 68.868 0.025 0.000 0.933 239 T HN 1.795 nan 8.240 nan 0.000 0.442 240 A N 2.742 125.578 122.820 0.027 0.000 2.371 240 A HA 0.684 5.004 4.320 -0.000 0.000 0.311 240 A C -0.334 177.222 177.584 -0.046 0.000 1.068 240 A CA -0.837 51.197 52.037 -0.005 0.000 0.744 240 A CB 1.098 20.100 19.000 0.003 0.000 1.239 240 A HN 0.826 nan 8.150 nan 0.000 0.435 241 E N 2.091 122.244 120.200 -0.079 0.000 2.283 241 E HA 0.553 4.903 4.350 -0.000 0.000 0.278 241 E C -1.139 175.314 176.600 -0.245 0.000 1.027 241 E CA -0.242 56.070 56.400 -0.146 0.000 0.843 241 E CB 0.616 30.255 29.700 -0.101 0.000 1.062 241 E HN 0.564 nan 8.360 nan 0.000 0.401 242 I N 4.385 124.667 120.570 -0.480 0.000 2.465 242 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 242 I C -0.414 175.366 176.117 -0.562 0.000 1.014 242 I CA -1.133 59.825 61.300 -0.571 0.000 1.093 242 I CB 1.714 39.245 38.000 -0.781 0.000 1.267 242 I HN 0.314 nan 8.210 nan 0.000 0.431 243 K N 3.638 123.868 120.400 -0.283 0.000 2.185 243 K HA 0.310 4.630 4.320 -0.000 0.000 0.269 243 K C 0.916 177.477 176.600 -0.065 0.000 0.987 243 K CA -0.405 55.791 56.287 -0.151 0.000 0.865 243 K CB 1.837 34.272 32.500 -0.107 0.000 1.090 243 K HN 0.748 nan 8.250 nan 0.000 0.450 244 T N -1.683 112.893 114.554 0.036 0.000 2.951 244 T HA -0.007 4.343 4.350 -0.000 0.000 0.268 244 T C 1.316 176.034 174.700 0.030 0.000 1.073 244 T CA 0.917 63.072 62.100 0.092 0.000 1.134 244 T CB -0.183 68.765 68.868 0.134 0.000 0.884 244 T HN 0.830 nan 8.240 nan 0.000 0.479 245 G N 0.990 109.788 108.800 -0.003 0.000 2.143 245 G HA2 0.112 4.072 3.960 -0.000 0.000 0.249 245 G HA3 0.112 4.072 3.960 -0.000 0.000 0.249 245 G C 1.074 175.984 174.900 0.017 0.000 0.981 245 G CA 0.396 45.489 45.100 -0.013 0.000 0.665 245 G HN 1.774 nan 8.290 nan 0.000 0.528 246 G N -2.367 106.451 108.800 0.030 0.000 2.179 246 G HA2 0.110 4.070 3.960 -0.000 0.000 0.257 246 G HA3 0.110 4.070 3.960 -0.000 0.000 0.257 246 G C 0.961 175.892 174.900 0.052 0.000 1.010 246 G CA 1.610 46.731 45.100 0.034 0.000 0.736 246 G HN 2.358 nan 8.290 nan 0.000 0.513 250 I N 1.268 121.860 120.570 0.036 0.000 2.545 250 I HA 0.475 4.645 4.170 -0.000 0.000 0.292 250 I C -0.875 175.308 176.117 0.109 0.000 1.040 250 I CA -0.679 60.633 61.300 0.021 0.000 1.068 250 I CB 1.762 39.800 38.000 0.063 0.000 1.251 250 I HN 0.215 nan 8.210 nan 0.000 0.424 251 L N 5.979 127.264 121.223 0.104 0.000 2.317 251 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 251 L C -1.195 175.798 176.870 0.204 0.000 1.024 251 L CA -0.842 54.071 54.840 0.120 0.000 0.810 251 L CB 1.477 43.550 42.059 0.023 0.000 1.240 251 L HN 0.466 nan 8.230 nan 0.000 0.427 252 Y N 2.395 122.749 120.300 0.090 0.000 2.350 252 Y HA 0.636 5.185 4.550 -0.000 0.000 0.338 252 Y C -0.176 175.771 175.900 0.078 0.000 0.961 252 Y CA -1.057 57.116 58.100 0.122 0.000 1.100 252 Y CB 1.745 40.311 38.460 0.175 0.000 1.179 252 Y HN 0.606 nan 8.280 nan 0.000 0.454 253 A N 5.135 127.557 122.820 -0.664 0.000 2.437 253 A HA 0.558 4.878 4.320 -0.000 0.000 0.303 253 A C 0.787 178.000 177.584 -0.618 0.000 1.324 253 A CA 0.310 52.083 52.037 -0.439 0.000 0.983 253 A CB -0.455 18.502 19.000 -0.073 0.000 1.142 253 A HN 1.135 nan 8.150 nan 0.000 0.541 254 A N 2.790 125.499 122.820 -0.185 0.000 1.903 254 A HA 0.223 4.543 4.320 -0.000 0.000 0.213 254 A C 0.744 178.420 177.584 0.153 0.000 1.185 254 A CA 0.907 52.987 52.037 0.070 0.000 0.628 254 A CB 0.086 19.409 19.000 0.538 0.000 0.830 254 A HN 0.726 nan 8.150 nan 0.000 0.446 255 E N -2.116 118.226 120.200 0.237 0.000 2.290 255 E HA 0.493 4.843 4.350 -0.000 0.000 0.274 255 E C -0.259 176.453 176.600 0.187 0.000 0.889 255 E CA -0.126 56.400 56.400 0.210 0.000 0.760 255 E CB 1.995 31.830 29.700 0.225 0.000 1.206 255 E HN 0.832 nan 8.360 nan 0.000 0.419 256 G N 1.429 110.277 108.800 0.080 0.000 2.655 256 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.680 256 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.680 256 G C -1.870 172.954 174.900 -0.127 0.000 1.302 256 G CA -0.763 44.279 45.100 -0.096 0.000 0.872 256 G HN 0.444 nan 8.290 nan 0.000 0.540 257 Y N -0.217 119.819 120.300 -0.441 0.000 2.377 257 Y HA 0.789 5.339 4.550 -0.000 0.000 0.339 257 Y C -0.781 174.756 175.900 -0.605 0.000 1.011 257 Y CA -1.884 55.989 58.100 -0.378 0.000 1.093 257 Y CB 1.319 39.611 38.460 -0.279 0.000 1.201 257 Y HN 0.554 nan 8.280 nan 0.000 0.455 258 F N 6.371 125.823 119.950 -0.830 0.000 2.507 258 F HA 0.545 5.072 4.527 -0.000 0.000 0.325 258 F C -0.634 174.705 175.800 -0.768 0.000 1.116 258 F CA -0.854 56.787 58.000 -0.599 0.000 0.930 258 F CB 1.530 40.346 39.000 -0.307 0.000 1.146 258 F HN 0.272 nan 8.300 nan 0.000 0.447 259 I N 4.522 124.894 120.570 -0.329 0.000 2.353 259 I HA 0.348 4.518 4.170 -0.000 0.000 0.293 259 I C -0.758 175.300 176.117 -0.099 0.000 0.992 259 I CA -0.487 60.684 61.300 -0.215 0.000 1.268 259 I CB 1.107 39.039 38.000 -0.114 0.000 1.387 259 I HN 0.358 nan 8.210 nan 0.000 0.478 260 L N 7.174 128.293 121.223 -0.173 0.000 2.322 260 L HA 0.600 4.940 4.340 -0.000 0.000 0.281 260 L C -0.298 176.557 176.870 -0.025 0.000 1.014 260 L CA -0.692 53.985 54.840 -0.272 0.000 0.815 260 L CB 1.284 42.727 42.059 -1.027 0.000 1.247 260 L HN 0.536 nan 8.230 nan 0.000 0.421 261 R N 2.168 122.813 120.500 0.241 0.000 2.473 261 R HA 0.614 4.954 4.340 -0.000 0.000 0.303 261 R C -0.061 176.520 176.300 0.469 0.000 1.002 261 R CA -0.393 55.906 56.100 0.331 0.000 0.884 261 R CB 2.127 32.542 30.300 0.191 0.000 1.173 261 R HN 0.858 nan 8.270 nan 0.000 0.464 262 G N 1.177 110.236 108.800 0.431 0.000 3.359 262 G HA2 0.102 4.062 3.960 -0.000 0.000 0.187 262 G HA3 0.102 4.062 3.960 -0.000 0.000 0.187 262 G C 0.214 175.136 174.900 0.037 0.000 1.294 262 G CA -0.400 44.795 45.100 0.158 0.000 0.769 262 G HN 0.310 nan 8.290 nan 0.000 0.733 263 K N 0.480 120.818 120.400 -0.104 0.000 2.155 263 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 263 K C 0.804 177.401 176.600 -0.004 0.000 1.052 263 K CA 1.132 57.385 56.287 -0.057 0.000 0.948 263 K CB 0.087 32.525 32.500 -0.103 0.000 0.728 263 K HN 0.543 nan 8.250 nan 0.000 0.448 264 E N 0.225 120.436 120.200 0.019 0.000 2.423 264 E HA 0.236 4.586 4.350 -0.000 0.000 0.269 264 E C -0.999 175.746 176.600 0.242 0.000 0.948 264 E CA -0.659 55.806 56.400 0.107 0.000 0.802 264 E CB 1.247 31.003 29.700 0.094 0.000 1.339 264 E HN -0.271 nan 8.360 nan 0.000 0.445 265 T N 0.205 114.883 114.554 0.207 0.000 2.859 265 T HA 0.782 5.131 4.350 -0.000 0.000 0.281 265 T C -0.563 174.247 174.700 0.183 0.000 1.005 265 T CA -0.045 62.175 62.100 0.200 0.000 1.025 265 T CB 1.225 70.162 68.868 0.116 0.000 0.977 265 T HN 0.709 nan 8.240 nan 0.000 0.458 266 A N 2.507 125.393 122.820 0.109 0.000 2.533 266 A HA 0.887 5.207 4.320 -0.000 0.000 0.293 266 A C -1.656 175.885 177.584 -0.071 0.000 1.228 266 A CA -0.874 51.200 52.037 0.063 0.000 0.689 266 A CB 1.497 20.653 19.000 0.260 0.000 1.303 266 A HN 0.793 nan 8.150 nan 0.000 0.444 267 D N -1.475 118.867 120.400 -0.096 0.000 2.559 267 D HA 0.681 5.321 4.640 -0.000 0.000 0.250 267 D C -1.476 174.758 176.300 -0.109 0.000 1.135 267 D CA -0.458 53.435 54.000 -0.178 0.000 0.955 267 D CB 1.492 42.176 40.800 -0.193 0.000 1.442 267 D HN 0.744 nan 8.370 nan 0.000 0.471 268 L N 0.550 121.678 121.223 -0.158 0.000 2.476 268 L HA 0.356 4.696 4.340 -0.000 0.000 0.269 268 L C -1.358 175.540 176.870 0.047 0.000 0.965 268 L CA -0.311 54.561 54.840 0.052 0.000 0.845 268 L CB 1.649 43.767 42.059 0.097 0.000 1.259 268 L HN 0.476 nan 8.230 nan 0.000 0.403 269 H N 3.278 122.460 119.070 0.187 0.000 2.482 269 H HA 0.337 4.893 4.556 -0.000 0.000 0.344 269 H C -0.138 175.358 175.328 0.280 0.000 1.151 269 H CA -0.666 55.546 56.048 0.273 0.000 1.300 269 H CB 1.463 31.337 29.762 0.185 0.000 1.494 269 H HN 0.540 nan 8.280 nan 0.000 0.542 270 R N 0.659 121.354 120.500 0.325 0.000 2.523 270 R HA -0.065 4.275 4.340 -0.000 0.000 0.281 270 R C 0.633 177.003 176.300 0.117 0.000 0.969 270 R CA 1.345 57.537 56.100 0.152 0.000 1.093 270 R CB -0.180 30.199 30.300 0.132 0.000 0.917 270 R HN 1.080 nan 8.270 nan 0.000 0.408 271 G N 2.673 111.391 108.800 -0.138 0.000 2.176 271 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.232 271 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.232 271 G C -0.706 174.036 174.900 -0.262 0.000 0.986 271 G CA 0.124 45.118 45.100 -0.177 0.000 0.643 271 G HN 0.608 nan 8.290 nan 0.000 0.522 272 Y N 0.556 120.865 120.300 0.015 0.000 2.562 272 Y HA 0.740 5.290 4.550 -0.000 0.000 0.343 272 Y C 0.560 176.568 175.900 0.179 0.000 1.025 272 Y CA -0.499 57.687 58.100 0.143 0.000 1.082 272 Y CB 2.320 40.880 38.460 0.167 0.000 1.264 272 Y HN 0.132 nan 8.280 nan 0.000 0.478 273 S N 0.329 116.305 115.700 0.460 0.000 2.638 273 S HA 0.666 5.136 4.470 -0.000 0.000 0.302 273 S C -1.532 173.389 174.600 0.536 0.000 1.096 273 S CA -0.697 57.791 58.200 0.479 0.000 0.953 273 S CB 1.895 65.421 63.200 0.544 0.000 1.107 273 S HN 0.733 nan 8.310 nan 0.000 0.503 274 C N 2.567 122.085 119.300 0.363 0.000 2.535 274 C HA 0.742 5.202 4.460 -0.000 0.000 0.319 274 C C -1.251 173.574 174.990 -0.275 0.000 1.171 274 C CA -0.730 58.272 59.018 -0.026 0.000 1.394 274 C CB 0.166 27.786 27.740 -0.201 0.000 1.990 274 C HN 0.867 nan 8.230 nan 0.000 0.466 275 L N 6.839 127.622 121.223 -0.734 0.000 2.264 275 L HA 0.750 5.090 4.340 -0.000 0.000 0.289 275 L C -0.687 175.931 176.870 -0.420 0.000 1.044 275 L CA 0.170 54.528 54.840 -0.802 0.000 0.807 275 L CB 1.442 42.711 42.059 -1.315 0.000 1.192 275 L HN 0.571 nan 8.230 nan 0.000 0.425 276 V N 7.315 127.066 119.914 -0.271 0.000 2.334 276 V HA 0.448 4.568 4.120 -0.000 0.000 0.281 276 V C -2.082 173.924 176.094 -0.146 0.000 1.016 276 V CA -1.582 60.585 62.300 -0.223 0.000 0.832 276 V CB 1.050 32.763 31.823 -0.183 0.000 0.999 276 V HN 0.720 nan 8.190 nan 0.000 0.439 277 P HA 0.152 nan 4.420 nan 0.000 0.269 277 P C 0.824 178.098 177.300 -0.043 0.000 1.209 277 P CA -0.075 62.977 63.100 -0.080 0.000 0.776 277 P CB 0.900 32.542 31.700 -0.097 0.000 0.876 278 A N 2.414 125.234 122.820 0.001 0.000 2.032 278 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 278 A C 1.984 179.572 177.584 0.006 0.000 1.165 278 A CA 2.172 54.221 52.037 0.021 0.000 0.645 278 A CB -1.671 17.353 19.000 0.041 0.000 0.807 278 A HN 0.621 nan 8.150 nan 0.000 0.453 279 S N -1.314 114.377 115.700 -0.015 0.000 2.547 279 S HA -0.004 4.466 4.470 -0.000 0.000 0.235 279 S C 0.690 175.268 174.600 -0.037 0.000 0.980 279 S CA 0.952 59.138 58.200 -0.024 0.000 0.941 279 S CB -0.656 62.523 63.200 -0.035 0.000 0.763 279 S HN 0.344 nan 8.310 nan 0.000 0.532 280 T N 3.625 118.152 114.554 -0.046 0.000 2.733 280 T HA 0.244 4.594 4.350 -0.000 0.000 0.294 280 T C 0.705 175.431 174.700 0.043 0.000 0.956 280 T CA -0.359 61.722 62.100 -0.033 0.000 0.987 280 T CB 1.333 70.129 68.868 -0.121 0.000 0.920 280 T HN 0.454 nan 8.240 nan 0.000 0.470 281 D N 2.636 123.061 120.400 0.042 0.000 2.103 281 D HA -0.039 4.601 4.640 -0.000 0.000 0.199 281 D C 0.934 177.272 176.300 0.064 0.000 0.978 281 D CA 0.607 54.632 54.000 0.042 0.000 0.829 281 D CB 0.046 40.856 40.800 0.018 0.000 0.981 281 D HN 0.541 nan 8.370 nan 0.000 0.464 282 S N -1.549 114.209 115.700 0.097 0.000 2.611 282 S HA 0.645 5.115 4.470 -0.000 0.000 0.268 282 S C -1.081 173.644 174.600 0.208 0.000 1.156 282 S CA -1.061 57.174 58.200 0.058 0.000 0.817 282 S CB 1.490 64.656 63.200 -0.057 0.000 1.122 282 S HN 0.424 nan 8.310 nan 0.000 0.466 283 F N -1.744 118.241 119.950 0.059 0.000 2.773 283 F HA 0.821 5.348 4.527 -0.000 0.000 0.314 283 F C -0.691 175.173 175.800 0.108 0.000 1.160 283 F CA -0.535 57.537 58.000 0.120 0.000 0.920 283 F CB 0.967 40.121 39.000 0.257 0.000 1.323 283 F HN 0.853 nan 8.300 nan 0.000 0.457 284 T N 0.068 114.793 114.554 0.285 0.000 2.925 284 T HA 0.767 5.117 4.350 -0.000 0.000 0.285 284 T C -0.721 174.132 174.700 0.256 0.000 1.021 284 T CA -0.373 61.813 62.100 0.143 0.000 1.042 284 T CB 1.555 70.480 68.868 0.095 0.000 1.037 284 T HN 1.645 nan 8.240 nan 0.000 0.481 285 V N -0.617 119.390 119.914 0.155 0.000 2.680 285 V HA 0.791 4.911 4.120 -0.000 0.000 0.309 285 V C -0.643 175.544 176.094 0.156 0.000 1.052 285 V CA -0.887 61.520 62.300 0.177 0.000 0.908 285 V CB 1.580 33.508 31.823 0.176 0.000 1.001 285 V HN 1.169 nan 8.190 nan 0.000 0.431 286 E N 2.310 122.593 120.200 0.139 0.000 2.246 286 E HA 0.678 5.028 4.350 -0.000 0.000 0.266 286 E C -1.422 175.148 176.600 -0.050 0.000 0.880 286 E CA -0.330 56.102 56.400 0.053 0.000 0.762 286 E CB 2.147 31.857 29.700 0.017 0.000 1.180 286 E HN 0.983 nan 8.360 nan 0.000 0.416 287 S N 2.817 118.458 115.700 -0.097 0.000 2.533 287 S HA 0.105 4.575 4.470 -0.000 0.000 0.271 287 S C 0.468 174.983 174.600 -0.142 0.000 1.143 287 S CA -0.547 57.487 58.200 -0.276 0.000 0.891 287 S CB 1.807 64.614 63.200 -0.654 0.000 1.105 287 S HN 0.769 nan 8.310 nan 0.000 0.468 288 E N 2.094 122.221 120.200 -0.122 0.000 2.049 288 E HA -0.093 4.257 4.350 -0.000 0.000 0.198 288 E C 0.542 177.107 176.600 -0.058 0.000 1.007 288 E CA 1.056 57.417 56.400 -0.065 0.000 0.809 288 E CB 0.176 29.847 29.700 -0.049 0.000 0.749 288 E HN 0.499 nan 8.360 nan 0.000 0.450 289 R N -0.885 119.565 120.500 -0.083 0.000 2.792 289 R HA 0.340 4.680 4.340 -0.000 0.000 0.285 289 R C -1.354 174.904 176.300 -0.070 0.000 1.207 289 R CA 0.077 56.149 56.100 -0.047 0.000 1.091 289 R CB 1.121 31.414 30.300 -0.011 0.000 1.263 289 R HN 0.188 nan 8.270 nan 0.000 0.403 290 G N 2.296 111.070 108.800 -0.043 0.000 2.708 290 G HA2 0.519 4.479 3.960 -0.000 0.000 0.289 290 G HA3 0.519 4.479 3.960 -0.000 0.000 0.289 290 G C -1.562 173.492 174.900 0.258 0.000 1.416 290 G CA -0.705 44.410 45.100 0.025 0.000 0.829 290 G HN 0.306 nan 8.290 nan 0.000 0.480 291 K N 0.249 120.877 120.400 0.379 0.000 2.507 291 K HA 0.515 4.835 4.320 -0.000 0.000 0.252 291 K C -1.420 175.324 176.600 0.240 0.000 0.943 291 K CA -0.511 55.918 56.287 0.236 0.000 0.808 291 K CB 2.836 35.372 32.500 0.060 0.000 1.142 291 K HN 0.400 nan 8.250 nan 0.000 0.426 292 I N 2.766 123.366 120.570 0.049 0.000 2.509 292 I HA 0.301 4.471 4.170 -0.000 0.000 0.293 292 I C -0.967 175.161 176.117 0.017 0.000 1.020 292 I CA -1.120 60.077 61.300 -0.171 0.000 1.088 292 I CB 1.617 39.211 38.000 -0.677 0.000 1.267 292 I HN 0.262 nan 8.210 nan 0.000 0.430 293 V N 7.648 127.641 119.914 0.132 0.000 2.407 293 V HA 0.420 4.540 4.120 -0.000 0.000 0.278 293 V C 0.188 176.393 176.094 0.185 0.000 1.037 293 V CA -0.560 61.872 62.300 0.221 0.000 0.900 293 V CB 1.227 33.285 31.823 0.390 0.000 0.983 293 V HN 0.659 nan 8.190 nan 0.000 0.459 294 R N 4.925 125.536 120.500 0.184 0.000 2.255 294 R HA 0.616 4.956 4.340 -0.000 0.000 0.326 294 R C -1.081 175.380 176.300 0.268 0.000 0.986 294 R CA -0.500 55.731 56.100 0.220 0.000 0.847 294 R CB 0.781 31.209 30.300 0.213 0.000 1.111 294 R HN 0.701 nan 8.270 nan 0.000 0.452 295 I N 6.057 126.749 120.570 0.203 0.000 2.377 295 I HA 0.341 4.511 4.170 -0.000 0.000 0.293 295 I C -0.821 175.372 176.117 0.128 0.000 0.987 295 I CA -0.902 60.447 61.300 0.081 0.000 1.185 295 I CB 1.140 39.157 38.000 0.030 0.000 1.341 295 I HN 0.601 nan 8.210 nan 0.000 0.455 296 Y N 4.403 124.753 120.300 0.084 0.000 2.562 296 Y HA 0.746 5.296 4.550 -0.000 0.000 0.345 296 Y C -1.296 174.665 175.900 0.102 0.000 1.045 296 Y CA -1.494 56.651 58.100 0.074 0.000 1.028 296 Y CB 0.815 39.321 38.460 0.076 0.000 1.297 296 Y HN 0.246 nan 8.280 nan 0.000 0.463 297 L N 2.749 124.113 121.223 0.235 0.000 2.399 297 L HA 0.514 4.854 4.340 -0.000 0.000 0.266 297 L C -0.340 176.740 176.870 0.351 0.000 1.114 297 L CA -0.817 54.161 54.840 0.231 0.000 0.804 297 L CB 1.163 43.333 42.059 0.184 0.000 1.146 297 L HN 0.663 nan 8.230 nan 0.000 0.451 298 K N 1.386 121.984 120.400 0.330 0.000 2.244 298 K HA 0.651 4.971 4.320 -0.000 0.000 0.260 298 K C -1.012 175.700 176.600 0.188 0.000 0.951 298 K CA -0.458 55.982 56.287 0.255 0.000 0.826 298 K CB 2.691 35.306 32.500 0.191 0.000 1.108 298 K HN 0.296 nan 8.250 nan 0.000 0.433 299 V N 0.000 119.980 119.914 0.110 0.000 2.409 299 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 299 V CA 0.000 62.318 62.300 0.030 0.000 1.235 299 V CB 0.000 31.844 31.823 0.035 0.000 1.184 299 V HN 0.000 nan 8.190 nan 0.000 0.556