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 1q17_1_B DATA FIRST_RESID -5 DATA SEQUENCE HHGMASMSVS TASTEMSVRK IAAHMKSNPN AKVIFMVGAG ISTSCGIPDF DATA SEQUENCE RSPGTGLYHN LARLKLPYPE AVFDVDFFQS DPLPFYTLAK ELYPGNFRPS DATA SEQUENCE KFHYLLKLFQ DKDVLKRVYT QNIDTLERQA GVKDDLIIEA HGSFAHCHCI DATA SEQUENCE GCGKVYPPQV FKSKLAEHPI KDFVKCDVCG ELVKPAIVFF GEDLPDSFSE DATA SEQUENCE TWLNDSEWLR EKIXXXXXXP QQPLVIVVGT SLAVYPFASL PEEIPRKVKR DATA SEQUENCE VLCNLETVGD FKANKRPTDL IVHQYSDEFA EQLVEELGWQ EDFEKILTAQ 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.056 175.328 -0.453 0.000 0.993 -5 H CA 0.000 55.913 56.048 -0.224 0.000 1.023 -5 H CB 0.000 29.691 29.762 -0.118 0.000 1.292 -4 H N 0.575 119.384 119.070 -0.436 0.000 3.582 -4 H HA 0.155 4.711 4.556 0.000 0.000 0.218 -4 H C 0.243 175.312 175.328 -0.433 0.000 1.325 -4 H CA 0.332 56.196 56.048 -0.307 0.000 1.176 -4 H CB 0.511 30.187 29.762 -0.143 0.000 2.765 -4 H HN 0.704 nan 8.280 nan 0.000 0.553 -3 G N 0.130 108.519 108.800 -0.684 0.000 2.606 -3 G HA2 0.164 4.124 3.960 0.000 0.000 0.252 -3 G HA3 0.164 4.124 3.960 0.000 0.000 0.252 -3 G C 1.223 176.057 174.900 -0.111 0.000 1.206 -3 G CA -0.576 44.299 45.100 -0.375 0.000 0.861 -3 G HN 0.282 nan 8.290 nan 0.000 0.561 -2 M N 0.858 120.433 119.600 -0.041 0.000 2.629 -2 M HA -0.045 4.436 4.480 0.000 0.000 0.257 -2 M C 1.947 178.252 176.300 0.009 0.000 1.071 -2 M CA 1.139 56.437 55.300 -0.004 0.000 1.077 -2 M CB 0.031 32.635 32.600 0.007 0.000 1.423 -2 M HN 0.557 nan 8.290 nan 0.000 0.508 -1 A N -0.148 122.681 122.820 0.015 0.000 2.564 -1 A HA 0.215 4.536 4.320 0.000 0.000 0.279 -1 A C 0.795 178.400 177.584 0.035 0.000 1.232 -1 A CA -0.374 51.680 52.037 0.028 0.000 0.950 -1 A CB 0.001 19.024 19.000 0.037 0.000 1.138 -1 A HN 0.374 nan 8.150 nan 0.000 0.526 0 S N -0.412 115.304 115.700 0.026 0.000 2.584 0 S HA 0.512 4.982 4.470 0.000 0.000 0.273 0 S C 0.371 174.992 174.600 0.035 0.000 1.311 0 S CA -0.485 57.737 58.200 0.036 0.000 1.034 0 S CB 0.381 63.590 63.200 0.014 0.000 0.939 0 S HN 0.494 nan 8.310 nan 0.000 0.513 1 M N 3.269 122.890 119.600 0.034 0.000 2.255 1 M HA 0.095 4.575 4.480 0.000 0.000 0.356 1 M C -0.252 176.071 176.300 0.037 0.000 1.338 1 M CA 0.884 56.203 55.300 0.031 0.000 0.962 1 M CB -0.368 32.248 32.600 0.027 0.000 1.877 1 M HN 1.082 nan 8.290 nan 0.000 0.463 2 S N 3.891 119.609 115.700 0.031 0.000 2.567 2 S HA 0.660 5.130 4.470 0.000 0.000 0.270 2 S C -1.246 173.367 174.600 0.022 0.000 1.152 2 S CA -1.140 57.078 58.200 0.030 0.000 0.835 2 S CB 1.723 64.942 63.200 0.031 0.000 1.115 2 S HN 0.798 nan 8.310 nan 0.000 0.459 3 V N 1.720 121.645 119.914 0.018 0.000 2.540 3 V HA 0.572 4.693 4.120 0.000 0.000 0.302 3 V C 0.881 176.976 176.094 0.002 0.000 1.035 3 V CA -0.250 62.056 62.300 0.011 0.000 0.873 3 V CB 1.796 33.625 31.823 0.010 0.000 0.992 3 V HN 1.114 nan 8.190 nan 0.000 0.428 4 S N 3.491 119.192 115.700 0.001 0.000 2.356 4 S HA -0.076 4.395 4.470 0.000 0.000 0.223 4 S C 0.841 175.415 174.600 -0.043 0.000 1.032 4 S CA 1.617 59.812 58.200 -0.008 0.000 1.005 4 S CB -0.071 63.134 63.200 0.008 0.000 0.867 4 S HN 0.878 nan 8.310 nan 0.000 0.449 5 T N 2.405 116.927 114.554 -0.053 0.000 2.733 5 T HA 0.686 5.036 4.350 0.000 0.000 0.294 5 T C -0.254 174.403 174.700 -0.072 0.000 0.956 5 T CA -0.265 61.768 62.100 -0.112 0.000 0.987 5 T CB 1.251 70.052 68.868 -0.111 0.000 0.920 5 T HN 0.305 nan 8.240 nan 0.000 0.470 6 A N 2.926 125.697 122.820 -0.081 0.000 2.485 6 A HA 0.863 5.183 4.320 0.000 0.000 0.292 6 A C 0.342 177.913 177.584 -0.022 0.000 1.147 6 A CA -0.949 51.069 52.037 -0.033 0.000 0.750 6 A CB 1.047 20.038 19.000 -0.013 0.000 1.331 6 A HN 0.805 nan 8.150 nan 0.000 0.419 7 S N -0.360 115.345 115.700 0.008 0.000 2.589 7 S HA 0.220 4.690 4.470 0.000 0.000 0.265 7 S C 1.017 175.644 174.600 0.045 0.000 1.342 7 S CA 0.561 58.778 58.200 0.028 0.000 1.005 7 S CB 0.347 63.568 63.200 0.033 0.000 0.909 7 S HN 0.730 nan 8.310 nan 0.000 0.555 8 T N 1.664 116.261 114.554 0.072 0.000 2.720 8 T HA -0.111 4.239 4.350 0.000 0.000 0.268 8 T C 1.526 176.271 174.700 0.075 0.000 1.037 8 T CA 1.963 64.133 62.100 0.116 0.000 1.144 8 T CB -0.563 68.392 68.868 0.144 0.000 0.864 8 T HN 0.730 nan 8.240 nan 0.000 0.444 9 E N 1.047 121.275 120.200 0.047 0.000 2.058 9 E HA -0.081 4.269 4.350 0.000 0.000 0.194 9 E C 2.068 178.675 176.600 0.012 0.000 0.997 9 E CA 0.999 57.411 56.400 0.021 0.000 0.801 9 E CB -0.425 29.288 29.700 0.021 0.000 0.746 9 E HN 0.479 nan 8.360 nan 0.000 0.450 10 M N 0.105 119.716 119.600 0.019 0.000 2.132 10 M HA -0.153 4.328 4.480 0.000 0.000 0.263 10 M C 1.908 178.213 176.300 0.008 0.000 1.065 10 M CA 1.509 56.816 55.300 0.011 0.000 1.122 10 M CB 0.063 32.672 32.600 0.015 0.000 1.365 10 M HN 0.021 nan 8.290 nan 0.000 0.411 11 S N 0.179 115.897 115.700 0.030 0.000 2.359 11 S HA -0.149 4.321 4.470 0.000 0.000 0.224 11 S C 1.773 176.403 174.600 0.050 0.000 1.035 11 S CA 1.677 59.908 58.200 0.052 0.000 1.018 11 S CB -0.635 62.626 63.200 0.102 0.000 0.876 11 S HN 0.442 nan 8.310 nan 0.000 0.448 12 V N 1.994 121.925 119.914 0.029 0.000 2.490 12 V HA -0.167 3.954 4.120 0.000 0.000 0.250 12 V C 2.429 178.482 176.094 -0.068 0.000 1.061 12 V CA 1.576 63.842 62.300 -0.057 0.000 1.064 12 V CB -0.660 31.086 31.823 -0.128 0.000 0.670 12 V HN 0.373 nan 8.190 nan 0.000 0.461 13 R N -0.078 120.390 120.500 -0.053 0.000 2.075 13 R HA -0.119 4.222 4.340 0.000 0.000 0.232 13 R C 2.431 178.681 176.300 -0.084 0.000 1.126 13 R CA 1.279 57.336 56.100 -0.071 0.000 0.963 13 R CB -0.282 29.985 30.300 -0.056 0.000 0.858 13 R HN 0.479 nan 8.270 nan 0.000 0.435 14 K N 0.554 120.916 120.400 -0.063 0.000 2.026 14 K HA -0.112 4.209 4.320 0.000 0.000 0.208 14 K C 2.092 178.678 176.600 -0.023 0.000 1.048 14 K CA 1.361 57.610 56.287 -0.064 0.000 0.929 14 K CB -0.143 32.337 32.500 -0.033 0.000 0.713 14 K HN 0.143 nan 8.250 nan 0.000 0.439 15 I N 0.848 121.415 120.570 -0.006 0.000 2.252 15 I HA -0.258 3.912 4.170 0.000 0.000 0.245 15 I C 2.503 178.621 176.117 0.002 0.000 1.102 15 I CA 1.047 62.357 61.300 0.016 0.000 1.385 15 I CB -0.359 37.666 38.000 0.042 0.000 1.064 15 I HN 0.147 nan 8.210 nan 0.000 0.414 16 A N 0.792 123.571 122.820 -0.067 0.000 1.902 16 A HA -0.145 4.176 4.320 0.000 0.000 0.217 16 A C 2.558 180.082 177.584 -0.100 0.000 1.181 16 A CA 1.797 53.756 52.037 -0.130 0.000 0.623 16 A CB -0.835 18.062 19.000 -0.172 0.000 0.818 16 A HN 0.420 nan 8.150 nan 0.000 0.443 17 A N -0.992 121.777 122.820 -0.084 0.000 1.883 17 A HA -0.250 4.071 4.320 0.000 0.000 0.217 17 A C 2.168 179.719 177.584 -0.055 0.000 1.186 17 A CA 1.871 53.852 52.037 -0.093 0.000 0.624 17 A CB -1.027 17.879 19.000 -0.157 0.000 0.822 17 A HN 0.751 nan 8.150 nan 0.000 0.444 18 H N -0.285 118.732 119.070 -0.089 0.000 2.290 18 H HA -0.114 4.443 4.556 0.001 0.000 0.298 18 H C 2.017 177.319 175.328 -0.042 0.000 1.087 18 H CA 2.342 58.356 56.048 -0.055 0.000 1.291 18 H CB -0.313 29.429 29.762 -0.033 0.000 1.369 18 H HN 0.482 nan 8.280 nan 0.000 0.492 19 M N 0.366 120.039 119.600 0.121 0.000 2.159 19 M HA -0.144 4.336 4.480 0.000 0.000 0.263 19 M C 2.502 178.775 176.300 -0.044 0.000 1.063 19 M CA 1.596 56.931 55.300 0.058 0.000 1.110 19 M CB -0.005 32.600 32.600 0.009 0.000 1.374 19 M HN 0.158 nan 8.290 nan 0.000 0.411 20 K N -0.771 119.582 120.400 -0.078 0.000 2.148 20 K HA -0.092 4.229 4.320 0.000 0.000 0.204 20 K C 2.154 178.712 176.600 -0.070 0.000 1.050 20 K CA 1.469 57.713 56.287 -0.071 0.000 0.942 20 K CB -0.231 32.220 32.500 -0.082 0.000 0.724 20 K HN 0.172 nan 8.250 nan 0.000 0.446 21 S N 0.656 116.290 115.700 -0.110 0.000 2.470 21 S HA 0.021 4.491 4.470 0.000 0.000 0.225 21 S C 0.618 175.125 174.600 -0.155 0.000 1.006 21 S CA 0.411 58.535 58.200 -0.126 0.000 0.934 21 S CB 0.096 63.204 63.200 -0.153 0.000 0.778 21 S HN 0.199 nan 8.310 nan 0.000 0.517 22 N N 2.480 121.067 118.700 -0.190 0.000 2.735 22 N HA 0.289 5.030 4.740 0.000 0.000 0.312 22 N C -2.971 172.515 175.510 -0.039 0.000 1.843 22 N CA -1.071 51.886 53.050 -0.154 0.000 0.945 22 N CB 1.476 39.790 38.487 -0.288 0.000 1.299 22 N HN 0.459 nan 8.380 nan 0.000 0.489 23 P HA 0.088 nan 4.420 nan 0.000 0.270 23 P C 0.157 177.484 177.300 0.043 0.000 1.223 23 P CA 0.438 63.556 63.100 0.030 0.000 0.785 23 P CB 1.198 32.913 31.700 0.025 0.000 0.923 24 N N -2.551 116.191 118.700 0.071 0.000 2.825 24 N HA -0.203 4.537 4.740 0.000 0.000 0.206 24 N C 0.438 176.020 175.510 0.119 0.000 1.057 24 N CA 0.924 54.023 53.050 0.081 0.000 1.343 24 N CB -1.728 36.791 38.487 0.054 0.000 0.942 24 N HN 0.650 nan 8.380 nan 0.000 0.562 25 A N 1.591 124.480 122.820 0.115 0.000 2.448 25 A HA 0.370 4.690 4.320 0.000 0.000 0.239 25 A C 0.511 178.248 177.584 0.255 0.000 1.080 25 A CA 0.614 52.750 52.037 0.166 0.000 0.779 25 A CB 0.451 19.540 19.000 0.147 0.000 1.026 25 A HN 0.140 nan 8.150 nan 0.000 0.499 26 K N -0.356 120.274 120.400 0.384 0.000 2.306 26 K HA 0.699 5.019 4.320 0.000 0.000 0.236 26 K C -1.270 175.586 176.600 0.426 0.000 1.013 26 K CA -0.631 55.910 56.287 0.424 0.000 0.857 26 K CB 1.963 34.754 32.500 0.484 0.000 1.214 26 K HN 0.399 nan 8.250 nan 0.000 0.449 27 V N 1.977 122.118 119.914 0.378 0.000 2.588 27 V HA 0.455 4.576 4.120 0.000 0.000 0.304 27 V C -0.240 176.009 176.094 0.259 0.000 1.042 27 V CA -0.844 61.627 62.300 0.286 0.000 0.877 27 V CB 1.873 33.865 31.823 0.282 0.000 0.996 27 V HN 0.566 nan 8.190 nan 0.000 0.425 28 I N 4.465 125.138 120.570 0.171 0.000 2.336 28 I HA 0.473 4.643 4.170 0.000 0.000 0.292 28 I C -0.907 175.282 176.117 0.120 0.000 0.991 28 I CA -0.165 61.279 61.300 0.239 0.000 1.227 28 I CB 1.292 39.468 38.000 0.293 0.000 1.366 28 I HN 0.423 nan 8.210 nan 0.000 0.466 29 F N 6.064 126.152 119.950 0.230 0.000 2.458 29 F HA 0.587 5.115 4.527 0.000 0.000 0.330 29 F C 0.111 176.057 175.800 0.243 0.000 1.082 29 F CA -0.584 57.542 58.000 0.209 0.000 0.995 29 F CB 1.656 40.769 39.000 0.189 0.000 1.170 29 F HN 0.191 nan 8.300 nan 0.000 0.478 30 M N 4.458 124.280 119.600 0.369 0.000 2.124 30 M HA 0.496 4.976 4.480 0.000 0.000 0.280 30 M C -1.266 175.214 176.300 0.300 0.000 0.954 30 M CA -0.744 54.758 55.300 0.336 0.000 0.958 30 M CB 1.846 34.509 32.600 0.105 0.000 1.611 30 M HN 0.386 nan 8.290 nan 0.000 0.449 31 V N 0.001 120.075 119.914 0.266 0.000 3.046 31 V HA 1.141 5.261 4.120 0.000 0.000 0.316 31 V C -0.233 175.810 176.094 -0.085 0.000 1.104 31 V CA -0.323 62.019 62.300 0.070 0.000 1.006 31 V CB 1.752 33.608 31.823 0.055 0.000 1.058 31 V HN 0.857 nan 8.190 nan 0.000 0.440 32 G N -0.139 108.583 108.800 -0.131 0.000 3.086 32 G HA2 0.640 4.601 3.960 0.000 0.000 0.282 32 G HA3 0.640 4.601 3.960 0.000 0.000 0.282 32 G C 0.690 175.525 174.900 -0.108 0.000 1.343 32 G CA -0.252 44.743 45.100 -0.174 0.000 0.895 32 G HN 1.481 nan 8.290 nan 0.000 0.557 33 A N -0.800 122.000 122.820 -0.033 0.000 2.139 33 A HA 0.071 4.391 4.320 0.000 0.000 0.221 33 A C 2.475 180.017 177.584 -0.069 0.000 1.159 33 A CA 2.529 54.562 52.037 -0.008 0.000 0.662 33 A CB -0.985 18.078 19.000 0.106 0.000 0.796 33 A HN 1.333 nan 8.150 nan 0.000 0.463 34 G N 1.154 109.901 108.800 -0.089 0.000 2.446 34 G HA2 -0.248 3.713 3.960 0.000 0.000 0.217 34 G HA3 -0.248 3.713 3.960 0.000 0.000 0.217 34 G C 1.388 176.206 174.900 -0.137 0.000 1.168 34 G CA 1.139 46.169 45.100 -0.116 0.000 0.771 34 G HN 1.040 nan 8.290 nan 0.000 0.551 35 I N -1.501 118.946 120.570 -0.206 0.000 3.369 35 I HA 0.207 4.377 4.170 0.000 0.000 0.288 35 I C 1.167 177.247 176.117 -0.062 0.000 1.321 35 I CA 0.871 62.022 61.300 -0.248 0.000 1.358 35 I CB 0.252 37.980 38.000 -0.453 0.000 1.038 35 I HN -0.027 nan 8.210 nan 0.000 0.516 36 S N 0.072 115.762 115.700 -0.017 0.000 2.733 36 S HA 0.034 4.505 4.470 0.000 0.000 0.247 36 S C 1.723 176.290 174.600 -0.056 0.000 1.043 36 S CA 0.463 58.677 58.200 0.024 0.000 1.066 36 S CB 0.318 63.501 63.200 -0.029 0.000 1.045 36 S HN 0.713 nan 8.310 nan 0.000 0.586 37 T N 1.386 115.914 114.554 -0.043 0.000 2.746 37 T HA -0.140 4.210 4.350 0.000 0.000 0.267 37 T C 2.076 176.774 174.700 -0.004 0.000 1.039 37 T CA 1.790 63.867 62.100 -0.039 0.000 1.142 37 T CB -0.768 68.103 68.868 0.004 0.000 0.866 37 T HN 0.422 nan 8.240 nan 0.000 0.444 38 S N 0.664 116.386 115.700 0.037 0.000 2.442 38 S HA -0.078 4.392 4.470 0.000 0.000 0.236 38 S C 2.057 176.697 174.600 0.067 0.000 1.007 38 S CA 0.760 58.992 58.200 0.053 0.000 0.965 38 S CB -1.392 61.855 63.200 0.078 0.000 0.773 38 S HN 0.698 nan 8.310 nan 0.000 0.504 39 C N 1.132 120.465 119.300 0.056 0.000 2.522 39 C HA 0.550 5.010 4.460 0.000 0.000 0.271 39 C C 2.107 177.170 174.990 0.121 0.000 1.425 39 C CA -0.087 58.981 59.018 0.082 0.000 1.751 39 C CB -1.330 26.427 27.740 0.028 0.000 1.775 39 C HN 0.885 nan 8.230 nan 0.000 0.557 40 G N 0.441 109.262 108.800 0.036 0.000 2.168 40 G HA2 -0.179 3.781 3.960 0.000 0.000 0.197 40 G HA3 -0.179 3.781 3.960 0.000 0.000 0.197 40 G C -0.129 174.717 174.900 -0.090 0.000 0.997 40 G CA -0.366 44.793 45.100 0.098 0.000 0.658 40 G HN 0.521 nan 8.290 nan 0.000 0.513 41 I N 2.098 122.472 120.570 -0.327 0.000 2.371 41 I HA 0.282 4.452 4.170 0.000 0.000 0.282 41 I C -2.164 173.790 176.117 -0.271 0.000 1.031 41 I CA -2.204 58.834 61.300 -0.436 0.000 1.180 41 I CB 1.574 39.181 38.000 -0.654 0.000 1.336 41 I HN -0.159 nan 8.210 nan 0.000 0.467 42 P HA -0.044 nan 4.420 nan 0.000 0.265 42 P C -0.576 176.553 177.300 -0.285 0.000 1.187 42 P CA -0.036 62.959 63.100 -0.175 0.000 0.766 42 P CB 0.383 32.007 31.700 -0.127 0.000 0.820 43 D N 1.676 121.948 120.400 -0.212 0.000 2.356 43 D HA 0.012 4.653 4.640 0.000 0.000 0.258 43 D C 0.670 176.759 176.300 -0.352 0.000 1.279 43 D CA 0.216 54.062 54.000 -0.257 0.000 1.016 43 D CB -0.129 40.628 40.800 -0.072 0.000 1.107 43 D HN 0.221 nan 8.370 nan 0.000 0.544 44 F N -1.254 118.625 119.950 -0.119 0.000 2.220 44 F HA 0.238 4.765 4.527 -0.000 0.000 0.290 44 F C 2.371 178.142 175.800 -0.049 0.000 1.080 44 F CA 0.472 58.346 58.000 -0.210 0.000 1.318 44 F CB 0.018 38.849 39.000 -0.281 0.000 1.063 44 F HN 0.044 nan 8.300 nan 0.000 0.498 45 R N -0.629 120.028 120.500 0.260 0.000 2.509 45 R HA 0.243 4.583 4.340 0.000 0.000 0.300 45 R C 0.163 176.615 176.300 0.253 0.000 0.985 45 R CA -0.111 56.154 56.100 0.276 0.000 1.092 45 R CB 0.450 30.907 30.300 0.262 0.000 1.237 45 R HN -0.030 nan 8.270 nan 0.000 0.546 46 S N 2.444 118.250 115.700 0.176 0.000 2.549 46 S HA 0.168 4.638 4.470 0.000 0.000 0.279 46 S C -2.257 172.419 174.600 0.126 0.000 1.321 46 S CA -0.991 57.277 58.200 0.114 0.000 1.054 46 S CB 0.855 64.087 63.200 0.055 0.000 0.899 46 S HN -0.051 nan 8.310 nan 0.000 0.497 47 P HA 0.145 nan 4.420 nan 0.000 0.266 47 P C 1.105 178.331 177.300 -0.124 0.000 1.195 47 P CA 0.971 63.985 63.100 -0.143 0.000 0.768 47 P CB 0.303 31.942 31.700 -0.101 0.000 0.838 48 G N 2.647 111.306 108.800 -0.235 0.000 3.639 48 G HA2 -0.372 3.589 3.960 0.000 0.000 0.224 48 G HA3 -0.372 3.589 3.960 0.000 0.000 0.224 48 G C 1.237 176.139 174.900 0.003 0.000 1.339 48 G CA 1.029 46.071 45.100 -0.097 0.000 0.933 48 G HN 0.628 nan 8.290 nan 0.000 0.568 49 T N 0.257 114.827 114.554 0.027 0.000 3.065 49 T HA 0.494 4.845 4.350 0.000 0.000 0.252 49 T C 1.552 176.290 174.700 0.062 0.000 1.099 49 T CA 1.227 63.352 62.100 0.041 0.000 1.063 49 T CB 0.174 69.053 68.868 0.019 0.000 0.948 49 T HN 1.596 nan 8.240 nan 0.000 0.506 50 G N 1.898 110.789 108.800 0.151 0.000 2.491 50 G HA2 0.344 4.305 3.960 0.000 0.000 0.238 50 G HA3 0.344 4.305 3.960 0.000 0.000 0.238 50 G C 0.880 175.816 174.900 0.061 0.000 1.277 50 G CA -0.588 44.594 45.100 0.136 0.000 0.851 50 G HN 0.238 nan 8.290 nan 0.000 0.573 51 L N 2.093 123.248 121.223 -0.113 0.000 2.043 51 L HA -0.112 4.228 4.340 0.000 0.000 0.212 51 L C 2.011 178.862 176.870 -0.031 0.000 1.075 51 L CA 1.781 56.534 54.840 -0.145 0.000 0.752 51 L CB -0.581 41.271 42.059 -0.345 0.000 0.891 51 L HN 0.761 nan 8.230 nan 0.000 0.432 52 Y N -1.125 119.168 120.300 -0.011 0.000 2.542 52 Y HA -0.090 4.460 4.550 -0.000 0.000 0.326 52 Y C 1.259 176.934 175.900 -0.376 0.000 1.218 52 Y CA -0.180 57.824 58.100 -0.160 0.000 1.277 52 Y CB -0.039 38.316 38.460 -0.175 0.000 1.064 52 Y HN 0.337 nan 8.280 nan 0.000 0.499 53 H N -1.336 117.831 119.070 0.161 0.000 3.052 53 H HA 0.246 4.802 4.556 0.001 0.000 0.257 53 H C -0.124 175.239 175.328 0.059 0.000 1.193 53 H CA 0.021 56.127 56.048 0.096 0.000 1.072 53 H CB 0.458 30.265 29.762 0.076 0.000 1.685 53 H HN 0.355 nan 8.280 nan 0.000 0.630 54 N N 0.977 119.753 118.700 0.127 0.000 2.598 54 N HA 0.164 4.905 4.740 0.000 0.000 0.295 54 N C 0.194 175.736 175.510 0.053 0.000 1.729 54 N CA 0.121 53.219 53.050 0.081 0.000 0.877 54 N CB 1.222 39.746 38.487 0.062 0.000 1.405 54 N HN 0.182 nan 8.380 nan 0.000 0.491 55 L N 0.046 121.298 121.223 0.049 0.000 3.122 55 L HA 0.391 4.732 4.340 0.000 0.000 0.274 55 L C 1.863 178.741 176.870 0.013 0.000 1.222 55 L CA -0.001 54.853 54.840 0.023 0.000 1.028 55 L CB 0.447 42.509 42.059 0.006 0.000 1.386 55 L HN 0.058 nan 8.230 nan 0.000 0.578 56 A N 1.511 124.347 122.820 0.027 0.000 1.940 56 A HA -0.226 4.094 4.320 0.000 0.000 0.219 56 A C 2.396 179.993 177.584 0.022 0.000 1.176 56 A CA 1.859 53.909 52.037 0.022 0.000 0.631 56 A CB -0.346 18.673 19.000 0.031 0.000 0.814 56 A HN 0.606 nan 8.150 nan 0.000 0.446 57 R N -0.538 119.978 120.500 0.028 0.000 2.133 57 R HA -0.125 4.215 4.340 0.000 0.000 0.247 57 R C 1.280 177.602 176.300 0.037 0.000 1.151 57 R CA 1.636 57.755 56.100 0.033 0.000 0.971 57 R CB -0.762 29.560 30.300 0.036 0.000 0.866 57 R HN 0.367 nan 8.270 nan 0.000 0.447 58 L N 0.936 122.177 121.223 0.030 0.000 2.478 58 L HA 0.064 4.405 4.340 0.000 0.000 0.223 58 L C 0.275 177.168 176.870 0.037 0.000 1.140 58 L CA 0.915 55.779 54.840 0.040 0.000 0.842 58 L CB -0.966 41.104 42.059 0.019 0.000 0.953 58 L HN 0.263 nan 8.230 nan 0.000 0.452 59 K N 0.825 121.237 120.400 0.019 0.000 3.278 59 K HA -0.179 4.142 4.320 0.000 0.000 0.270 59 K C -0.120 176.481 176.600 0.001 0.000 0.955 59 K CA 0.521 56.820 56.287 0.019 0.000 0.723 59 K CB -2.066 30.460 32.500 0.044 0.000 1.382 59 K HN 0.304 nan 8.250 nan 0.000 0.461 60 L N -0.045 121.130 121.223 -0.079 0.000 2.421 60 L HA 0.209 4.549 4.340 0.000 0.000 0.263 60 L C -0.501 176.244 176.870 -0.208 0.000 1.122 60 L CA -1.917 52.783 54.840 -0.233 0.000 0.804 60 L CB 0.228 42.039 42.059 -0.412 0.000 1.150 60 L HN -0.060 nan 8.230 nan 0.000 0.457 61 P HA -0.059 nan 4.420 nan 0.000 0.217 61 P C -1.194 176.134 177.300 0.047 0.000 1.151 61 P CA 1.120 64.193 63.100 -0.046 0.000 0.828 61 P CB 0.140 31.884 31.700 0.073 0.000 0.788 62 Y N -7.796 112.360 120.300 -0.239 0.000 2.552 62 Y HA 0.505 5.056 4.550 0.000 0.000 0.337 62 Y C -2.470 173.266 175.900 -0.274 0.000 1.094 62 Y CA -2.908 55.060 58.100 -0.220 0.000 1.028 62 Y CB -0.140 38.192 38.460 -0.213 0.000 1.321 62 Y HN -0.330 nan 8.280 nan 0.000 0.456 63 P HA -0.270 nan 4.420 nan 0.000 0.216 63 P C 1.103 178.185 177.300 -0.363 0.000 1.167 63 P CA 2.670 65.625 63.100 -0.242 0.000 0.914 63 P CB 0.234 31.790 31.700 -0.241 0.000 0.793 64 E N -0.407 119.532 120.200 -0.435 0.000 2.472 64 E HA -0.058 4.292 4.350 0.000 0.000 0.200 64 E C 1.774 178.252 176.600 -0.204 0.000 1.046 64 E CA 1.034 57.255 56.400 -0.298 0.000 0.871 64 E CB -0.948 28.567 29.700 -0.308 0.000 0.806 64 E HN 0.198 nan 8.360 nan 0.000 0.533 65 A N 1.865 124.251 122.820 -0.724 0.000 1.978 65 A HA -0.131 4.189 4.320 0.000 0.000 0.220 65 A C 2.494 179.782 177.584 -0.492 0.000 1.170 65 A CA 1.510 52.953 52.037 -0.989 0.000 0.636 65 A CB -0.779 16.998 19.000 -2.040 0.000 0.810 65 A HN 0.190 nan 8.150 nan 0.000 0.448 66 V N -2.119 117.490 119.914 -0.508 0.000 2.568 66 V HA -0.211 3.910 4.120 0.000 0.000 0.253 66 V C 1.505 177.216 176.094 -0.637 0.000 1.072 66 V CA 1.620 63.641 62.300 -0.464 0.000 1.084 66 V CB -1.123 30.210 31.823 -0.817 0.000 0.676 66 V HN 0.609 nan 8.190 nan 0.000 0.469 67 F N -0.807 118.881 119.950 -0.438 0.000 2.791 67 F HA 0.413 4.940 4.527 -0.000 0.000 0.308 67 F C 0.452 175.779 175.800 -0.788 0.000 1.138 67 F CA -0.601 56.621 58.000 -1.295 0.000 1.294 67 F CB 0.663 39.068 39.000 -0.991 0.000 0.975 67 F HN 0.039 nan 8.300 nan 0.000 0.512 68 D N 1.109 121.521 120.400 0.019 0.000 2.256 68 D HA 0.198 4.838 4.640 0.000 0.000 0.240 68 D C 1.241 177.825 176.300 0.473 0.000 1.062 68 D CA -0.123 54.085 54.000 0.346 0.000 0.832 68 D CB 2.416 43.447 40.800 0.386 0.000 1.135 68 D HN 0.080 nan 8.370 nan 0.000 0.484 69 V N 2.111 122.299 119.914 0.458 0.000 2.287 69 V HA -0.213 3.907 4.120 0.000 0.000 0.248 69 V C 1.776 178.074 176.094 0.340 0.000 1.053 69 V CA 1.715 64.249 62.300 0.391 0.000 1.027 69 V CB -0.749 31.208 31.823 0.224 0.000 0.646 69 V HN 0.470 nan 8.190 nan 0.000 0.447 70 D N -0.040 120.532 120.400 0.287 0.000 2.149 70 D HA -0.217 4.423 4.640 0.000 0.000 0.194 70 D C 1.727 178.182 176.300 0.258 0.000 1.001 70 D CA 1.899 56.041 54.000 0.235 0.000 0.849 70 D CB -0.288 40.647 40.800 0.226 0.000 0.939 70 D HN 0.534 nan 8.370 nan 0.000 0.449 71 F N -0.580 119.488 119.950 0.196 0.000 2.293 71 F HA -0.019 4.509 4.527 0.001 0.000 0.297 71 F C 1.787 177.697 175.800 0.182 0.000 1.089 71 F CA 0.547 58.636 58.000 0.148 0.000 1.377 71 F CB -0.278 38.765 39.000 0.073 0.000 1.051 71 F HN -0.064 nan 8.300 nan 0.000 0.511 72 F N 1.470 121.494 119.950 0.123 0.000 2.134 72 F HA -0.212 4.315 4.527 0.000 0.000 0.299 72 F C 2.359 178.113 175.800 -0.076 0.000 1.097 72 F CA 1.947 59.979 58.000 0.053 0.000 1.264 72 F CB -0.834 38.274 39.000 0.180 0.000 1.001 72 F HN 0.054 nan 8.300 nan 0.000 0.479 73 Q N -0.258 119.494 119.800 -0.080 0.000 2.002 73 Q HA -0.220 4.121 4.340 0.000 0.000 0.204 73 Q C 2.410 178.259 176.000 -0.251 0.000 0.988 73 Q CA 2.365 58.056 55.803 -0.187 0.000 0.843 73 Q CB -0.701 28.012 28.738 -0.041 0.000 0.908 73 Q HN 0.527 nan 8.270 nan 0.000 0.420 74 S N -0.260 115.309 115.700 -0.218 0.000 2.474 74 S HA -0.101 4.370 4.470 0.000 0.000 0.235 74 S C 0.328 174.717 174.600 -0.352 0.000 0.997 74 S CA 0.969 59.028 58.200 -0.235 0.000 0.949 74 S CB 0.291 63.387 63.200 -0.174 0.000 0.766 74 S HN 0.300 nan 8.310 nan 0.000 0.517 75 D N 0.386 120.469 120.400 -0.528 0.000 2.266 75 D HA 0.199 4.839 4.640 0.000 0.000 0.218 75 D C -2.843 173.162 176.300 -0.492 0.000 1.311 75 D CA -1.056 52.633 54.000 -0.519 0.000 0.918 75 D CB 1.691 42.123 40.800 -0.615 0.000 1.530 75 D HN 0.022 nan 8.370 nan 0.000 0.514 76 P HA 0.020 nan 4.420 nan 0.000 0.255 76 P C 1.724 178.901 177.300 -0.204 0.000 1.248 76 P CA -0.401 62.420 63.100 -0.464 0.000 0.807 76 P CB 0.869 31.876 31.700 -1.155 0.000 1.150 77 L N 2.113 123.206 121.223 -0.217 0.000 1.971 77 L HA -0.096 4.245 4.340 0.000 0.000 0.215 77 L C -0.490 176.524 176.870 0.241 0.000 1.072 77 L CA 3.033 57.925 54.840 0.085 0.000 0.758 77 L CB -2.360 39.797 42.059 0.165 0.000 0.889 77 L HN 0.022 nan 8.230 nan 0.000 0.433 78 P HA -0.292 nan 4.420 nan 0.000 0.214 78 P C 1.865 179.370 177.300 0.342 0.000 1.169 78 P CA 1.762 65.035 63.100 0.288 0.000 0.908 78 P CB -0.535 31.373 31.700 0.346 0.000 0.791 79 F N -0.141 120.018 119.950 0.348 0.000 2.126 79 F HA -0.221 4.306 4.527 0.000 0.000 0.299 79 F C 2.433 178.479 175.800 0.410 0.000 1.096 79 F CA 1.275 59.499 58.000 0.373 0.000 1.255 79 F CB -1.380 37.929 39.000 0.515 0.000 0.997 79 F HN -0.228 nan 8.300 nan 0.000 0.479 80 Y N 0.805 121.169 120.300 0.107 0.000 2.128 80 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 80 Y C 2.738 178.629 175.900 -0.015 0.000 1.154 80 Y CA 2.305 60.411 58.100 0.010 0.000 1.149 80 Y CB -1.270 37.282 38.460 0.153 0.000 0.976 80 Y HN 0.005 nan 8.280 nan 0.000 0.505 81 T N -0.101 114.584 114.554 0.217 0.000 2.897 81 T HA -0.166 4.185 4.350 0.000 0.000 0.271 81 T C 1.695 176.442 174.700 0.078 0.000 1.084 81 T CA 1.421 63.603 62.100 0.137 0.000 1.123 81 T CB -0.337 68.616 68.868 0.141 0.000 0.865 81 T HN 0.158 nan 8.240 nan 0.000 0.496 82 L N 0.218 121.471 121.223 0.051 0.000 2.575 82 L HA 0.563 4.904 4.340 0.000 0.000 0.228 82 L C 2.369 179.261 176.870 0.036 0.000 1.075 82 L CA 0.585 55.463 54.840 0.063 0.000 0.867 82 L CB -0.658 41.467 42.059 0.111 0.000 1.097 82 L HN 0.112 nan 8.230 nan 0.000 0.485 83 A N -0.002 122.720 122.820 -0.163 0.000 1.958 83 A HA -0.252 4.068 4.320 0.000 0.000 0.221 83 A C 2.269 179.952 177.584 0.165 0.000 1.178 83 A CA 1.802 53.743 52.037 -0.160 0.000 0.642 83 A CB -0.505 18.262 19.000 -0.389 0.000 0.816 83 A HN 0.351 nan 8.150 nan 0.000 0.453 84 K N 0.068 120.531 120.400 0.104 0.000 1.971 84 K HA -0.203 4.118 4.320 0.000 0.000 0.221 84 K C 1.948 178.632 176.600 0.141 0.000 1.050 84 K CA 1.738 58.086 56.287 0.102 0.000 0.967 84 K CB -0.674 31.834 32.500 0.014 0.000 0.733 84 K HN 0.795 nan 8.250 nan 0.000 0.445 85 E N 1.403 121.664 120.200 0.101 0.000 2.284 85 E HA -0.215 4.136 4.350 0.000 0.000 0.200 85 E C 2.077 178.755 176.600 0.131 0.000 1.008 85 E CA 1.092 57.558 56.400 0.110 0.000 0.829 85 E CB -0.669 29.091 29.700 0.100 0.000 0.744 85 E HN 0.377 nan 8.360 nan 0.000 0.491 86 L N -0.319 120.987 121.223 0.139 0.000 2.275 86 L HA -0.039 4.302 4.340 0.000 0.000 0.215 86 L C 0.843 177.609 176.870 -0.173 0.000 1.119 86 L CA 0.350 55.244 54.840 0.090 0.000 0.790 86 L CB -0.580 41.643 42.059 0.273 0.000 0.919 86 L HN -0.019 nan 8.230 nan 0.000 0.443 87 Y N 0.794 120.859 120.300 -0.392 0.000 2.497 87 Y HA 0.094 4.645 4.550 0.001 0.000 0.334 87 Y C -1.449 174.299 175.900 -0.254 0.000 1.199 87 Y CA -2.021 55.712 58.100 -0.611 0.000 1.425 87 Y CB -0.427 37.747 38.460 -0.476 0.000 1.291 87 Y HN -0.079 nan 8.280 nan 0.000 0.562 88 P HA 0.250 nan 4.420 nan 0.000 0.274 88 P C 0.664 177.995 177.300 0.052 0.000 1.264 88 P CA 1.066 64.183 63.100 0.028 0.000 0.795 88 P CB 0.603 32.308 31.700 0.010 0.000 1.064 89 G N -0.596 108.239 108.800 0.058 0.000 2.792 89 G HA2 -0.255 3.705 3.960 0.000 0.000 0.201 89 G HA3 -0.255 3.705 3.960 0.000 0.000 0.201 89 G C 1.147 176.015 174.900 -0.053 0.000 1.322 89 G CA 0.268 45.371 45.100 0.004 0.000 0.910 89 G HN 0.528 nan 8.290 nan 0.000 0.535 90 N N 0.261 118.878 118.700 -0.139 0.000 2.443 90 N HA 0.125 4.865 4.740 0.000 0.000 0.184 90 N C -0.011 175.083 175.510 -0.693 0.000 1.037 90 N CA 0.867 53.634 53.050 -0.473 0.000 0.896 90 N CB -0.095 37.939 38.487 -0.756 0.000 0.959 90 N HN 0.418 nan 8.380 nan 0.000 0.442 91 F N -0.159 119.766 119.950 -0.042 0.000 2.579 91 F HA 0.496 5.024 4.527 0.001 0.000 0.324 91 F C 0.325 176.094 175.800 -0.053 0.000 1.058 91 F CA -1.075 56.899 58.000 -0.043 0.000 0.944 91 F CB 1.207 40.176 39.000 -0.050 0.000 1.245 91 F HN -0.413 nan 8.300 nan 0.000 0.477 92 R N 0.781 121.377 120.500 0.159 0.000 2.668 92 R HA 0.518 4.859 4.340 0.000 0.000 0.279 92 R C -2.656 173.655 176.300 0.018 0.000 0.976 92 R CA -1.817 54.329 56.100 0.076 0.000 0.978 92 R CB 1.180 31.537 30.300 0.095 0.000 1.133 92 R HN 0.255 nan 8.270 nan 0.000 0.484 93 P HA -0.037 nan 4.420 nan 0.000 0.270 93 P C -0.490 176.788 177.300 -0.038 0.000 1.223 93 P CA -0.028 62.877 63.100 -0.325 0.000 0.785 93 P CB 0.715 31.985 31.700 -0.716 0.000 0.923 94 S N 0.863 116.672 115.700 0.181 0.000 2.707 94 S HA 0.299 4.769 4.470 0.000 0.000 0.276 94 S C 1.024 175.829 174.600 0.341 0.000 1.179 94 S CA -0.579 57.800 58.200 0.299 0.000 0.992 94 S CB 0.978 64.383 63.200 0.341 0.000 1.030 94 S HN 0.269 nan 8.310 nan 0.000 0.554 95 K N -0.387 120.246 120.400 0.389 0.000 2.103 95 K HA -0.102 4.219 4.320 0.000 0.000 0.207 95 K C 1.655 178.526 176.600 0.451 0.000 1.048 95 K CA 1.527 58.117 56.287 0.504 0.000 0.930 95 K CB -0.469 32.298 32.500 0.445 0.000 0.716 95 K HN 0.625 nan 8.250 nan 0.000 0.444 96 F N 1.504 121.559 119.950 0.175 0.000 2.171 96 F HA -0.186 4.342 4.527 0.001 0.000 0.300 96 F C 1.963 177.710 175.800 -0.088 0.000 1.090 96 F CA 1.611 59.621 58.000 0.017 0.000 1.293 96 F CB -0.183 38.765 39.000 -0.086 0.000 1.013 96 F HN 0.090 nan 8.300 nan 0.000 0.486 97 H N -1.912 117.143 119.070 -0.024 0.000 2.353 97 H HA -0.173 4.383 4.556 0.001 0.000 0.300 97 H C 1.922 177.079 175.328 -0.286 0.000 1.090 97 H CA 2.532 58.447 56.048 -0.223 0.000 1.327 97 H CB -0.573 29.022 29.762 -0.278 0.000 1.383 97 H HN 0.360 nan 8.280 nan 0.000 0.508 98 Y N -0.112 120.265 120.300 0.127 0.000 2.352 98 Y HA -0.171 4.379 4.550 0.000 0.000 0.292 98 Y C 2.494 178.522 175.900 0.213 0.000 1.136 98 Y CA 0.503 58.688 58.100 0.142 0.000 1.227 98 Y CB -0.078 38.447 38.460 0.107 0.000 0.991 98 Y HN 0.182 nan 8.280 nan 0.000 0.545 99 L N -0.235 121.109 121.223 0.202 0.000 2.083 99 L HA -0.231 4.109 4.340 0.000 0.000 0.209 99 L C 1.888 178.593 176.870 -0.276 0.000 1.083 99 L CA 1.317 56.105 54.840 -0.086 0.000 0.752 99 L CB -0.297 41.456 42.059 -0.509 0.000 0.899 99 L HN 0.247 nan 8.230 nan 0.000 0.433 100 L N -0.148 120.768 121.223 -0.511 0.000 2.083 100 L HA -0.228 4.112 4.340 0.000 0.000 0.209 100 L C 2.649 179.465 176.870 -0.090 0.000 1.083 100 L CA 1.318 55.862 54.840 -0.494 0.000 0.752 100 L CB -0.604 41.145 42.059 -0.517 0.000 0.899 100 L HN 0.246 nan 8.230 nan 0.000 0.433 101 K N 1.052 121.459 120.400 0.012 0.000 2.026 101 K HA -0.182 4.138 4.320 0.000 0.000 0.208 101 K C 2.015 178.707 176.600 0.153 0.000 1.048 101 K CA 1.539 57.887 56.287 0.102 0.000 0.929 101 K CB -0.618 31.986 32.500 0.174 0.000 0.713 101 K HN 0.198 nan 8.250 nan 0.000 0.439 102 L N -0.376 120.998 121.223 0.251 0.000 2.012 102 L HA -0.161 4.179 4.340 0.000 0.000 0.210 102 L C 1.931 178.934 176.870 0.222 0.000 1.073 102 L CA 1.605 56.606 54.840 0.270 0.000 0.748 102 L CB -0.322 42.014 42.059 0.461 0.000 0.891 102 L HN 0.155 nan 8.230 nan 0.000 0.431 103 F N 0.286 120.268 119.950 0.053 0.000 2.269 103 F HA -0.247 4.280 4.527 0.001 0.000 0.301 103 F C 2.730 178.551 175.800 0.034 0.000 1.082 103 F CA 1.517 59.579 58.000 0.103 0.000 1.360 103 F CB -0.620 38.491 39.000 0.186 0.000 1.041 103 F HN 0.298 nan 8.300 nan 0.000 0.512 104 Q N 0.155 120.070 119.800 0.191 0.000 2.049 104 Q HA -0.166 4.174 4.340 0.000 0.000 0.198 104 Q C 1.621 177.634 176.000 0.022 0.000 0.971 104 Q CA 1.601 57.461 55.803 0.096 0.000 0.833 104 Q CB -0.050 28.729 28.738 0.068 0.000 0.896 104 Q HN 0.196 nan 8.270 nan 0.000 0.434 105 D N 0.311 120.707 120.400 -0.008 0.000 2.221 105 D HA -0.124 4.517 4.640 0.000 0.000 0.204 105 D C 1.162 177.367 176.300 -0.159 0.000 0.982 105 D CA 0.974 54.932 54.000 -0.069 0.000 0.857 105 D CB 0.086 40.844 40.800 -0.069 0.000 0.934 105 D HN 0.050 nan 8.370 nan 0.000 0.475 106 K N 0.628 120.882 120.400 -0.242 0.000 2.387 106 K HA 0.003 4.323 4.320 0.000 0.000 0.198 106 K C -0.308 176.194 176.600 -0.164 0.000 1.022 106 K CA -0.084 55.973 56.287 -0.384 0.000 1.128 106 K CB 0.306 32.235 32.500 -0.953 0.000 0.853 106 K HN -0.026 nan 8.250 nan 0.000 0.523 107 D N 0.181 120.546 120.400 -0.058 0.000 2.689 107 D HA -0.135 4.505 4.640 0.000 0.000 0.237 107 D C 0.240 176.587 176.300 0.079 0.000 1.148 107 D CA 0.855 54.867 54.000 0.020 0.000 0.656 107 D CB -0.973 39.834 40.800 0.013 0.000 1.050 107 D HN 0.096 nan 8.370 nan 0.000 0.426 108 V N -2.352 117.638 119.914 0.126 0.000 3.398 108 V HA 0.355 4.475 4.120 0.000 0.000 0.298 108 V C 0.851 177.153 176.094 0.347 0.000 1.496 108 V CA -0.525 61.903 62.300 0.213 0.000 1.044 108 V CB 0.405 32.323 31.823 0.159 0.000 0.880 108 V HN 0.331 nan 8.190 nan 0.000 0.443 109 L N 1.898 123.310 121.223 0.315 0.000 2.265 109 L HA 0.532 4.872 4.340 0.000 0.000 0.288 109 L C 1.185 178.161 176.870 0.177 0.000 1.058 109 L CA -0.221 54.817 54.840 0.328 0.000 0.809 109 L CB 1.529 43.740 42.059 0.253 0.000 1.179 109 L HN 0.077 nan 8.230 nan 0.000 0.429 110 K N 3.658 124.143 120.400 0.143 0.000 2.244 110 K HA 0.151 4.472 4.320 0.000 0.000 0.200 110 K C 0.184 176.745 176.600 -0.065 0.000 1.052 110 K CA 0.386 56.629 56.287 -0.073 0.000 0.980 110 K CB 0.507 32.810 32.500 -0.329 0.000 0.838 110 K HN 0.634 nan 8.250 nan 0.000 0.481 111 R N -1.521 119.026 120.500 0.080 0.000 2.753 111 R HA 0.270 4.610 4.340 0.000 0.000 0.272 111 R C -2.071 174.351 176.300 0.204 0.000 1.034 111 R CA -0.409 55.730 56.100 0.066 0.000 0.869 111 R CB 1.349 31.662 30.300 0.021 0.000 1.264 111 R HN -0.201 nan 8.270 nan 0.000 0.481 112 V N 3.459 123.428 119.914 0.092 0.000 2.439 112 V HA 0.401 4.522 4.120 0.000 0.000 0.277 112 V C -1.281 174.896 176.094 0.140 0.000 1.008 112 V CA -0.726 61.688 62.300 0.191 0.000 0.846 112 V CB 1.087 32.961 31.823 0.085 0.000 1.031 112 V HN 0.610 nan 8.190 nan 0.000 0.441 113 Y N 2.226 122.659 120.300 0.222 0.000 2.452 113 Y HA 0.537 5.087 4.550 0.001 0.000 0.348 113 Y C 0.913 176.972 175.900 0.266 0.000 0.985 113 Y CA 0.121 58.390 58.100 0.282 0.000 1.214 113 Y CB 1.462 40.115 38.460 0.323 0.000 1.136 113 Y HN 0.562 nan 8.280 nan 0.000 0.523 114 T N 2.572 117.238 114.554 0.186 0.000 2.885 114 T HA 0.287 4.637 4.350 0.000 0.000 0.285 114 T C 0.437 174.894 174.700 -0.404 0.000 1.019 114 T CA -0.570 61.494 62.100 -0.061 0.000 1.010 114 T CB 1.184 70.027 68.868 -0.042 0.000 1.022 114 T HN 0.775 nan 8.240 nan 0.000 0.466 115 Q N 1.732 121.107 119.800 -0.709 0.000 2.282 115 Q HA 0.232 4.573 4.340 0.000 0.000 0.206 115 Q C 0.122 175.787 176.000 -0.557 0.000 0.878 115 Q CA -0.338 54.792 55.803 -1.120 0.000 0.944 115 Q CB 0.399 28.313 28.738 -1.373 0.000 1.100 115 Q HN 0.482 nan 8.270 nan 0.000 0.509 116 N N 1.257 119.777 118.700 -0.300 0.000 2.445 116 N HA 0.165 4.906 4.740 0.000 0.000 0.264 116 N C 0.635 176.083 175.510 -0.103 0.000 1.227 116 N CA 0.124 53.096 53.050 -0.131 0.000 0.963 116 N CB 0.876 39.328 38.487 -0.058 0.000 1.188 116 N HN 0.202 nan 8.380 nan 0.000 0.491 117 I N -2.623 117.921 120.570 -0.043 0.000 4.102 117 I HA 0.267 4.437 4.170 0.000 0.000 0.325 117 I C 0.082 176.231 176.117 0.053 0.000 1.471 117 I CA -0.316 60.982 61.300 -0.004 0.000 1.133 117 I CB 0.214 38.214 38.000 0.000 0.000 1.184 117 I HN 0.164 nan 8.210 nan 0.000 0.451 118 D N 0.565 120.964 120.400 -0.002 0.000 2.355 118 D HA -0.104 4.536 4.640 0.000 0.000 0.218 118 D C 1.332 177.616 176.300 -0.027 0.000 1.004 118 D CA 1.310 55.295 54.000 -0.024 0.000 0.880 118 D CB -0.488 40.253 40.800 -0.097 0.000 0.911 118 D HN 0.524 nan 8.370 nan 0.000 0.528 119 T N -2.575 111.967 114.554 -0.020 0.000 4.881 119 T HA -0.326 4.024 4.350 0.000 0.000 0.318 119 T C 1.156 175.808 174.700 -0.080 0.000 1.054 119 T CA 1.195 63.279 62.100 -0.027 0.000 2.138 119 T CB -2.533 66.336 68.868 0.002 0.000 2.039 119 T HN 0.415 nan 8.240 nan 0.000 0.926 120 L N 0.812 121.939 121.223 -0.160 0.000 2.261 120 L HA -0.113 4.227 4.340 0.000 0.000 0.216 120 L C 2.981 179.655 176.870 -0.327 0.000 1.114 120 L CA 1.998 56.617 54.840 -0.368 0.000 0.777 120 L CB -0.587 41.010 42.059 -0.772 0.000 0.910 120 L HN 0.602 nan 8.230 nan 0.000 0.440 121 E N 0.772 120.927 120.200 -0.075 0.000 2.150 121 E HA -0.274 4.076 4.350 0.000 0.000 0.193 121 E C 2.079 178.655 176.600 -0.040 0.000 0.985 121 E CA 1.124 57.544 56.400 0.033 0.000 0.814 121 E CB -0.292 29.455 29.700 0.079 0.000 0.752 121 E HN 0.495 nan 8.360 nan 0.000 0.466 122 R N 1.101 121.574 120.500 -0.045 0.000 2.100 122 R HA -0.025 4.315 4.340 0.000 0.000 0.220 122 R C 2.402 178.678 176.300 -0.041 0.000 1.091 122 R CA 1.025 57.107 56.100 -0.031 0.000 0.986 122 R CB -0.144 30.146 30.300 -0.016 0.000 0.888 122 R HN 0.137 nan 8.270 nan 0.000 0.444 123 Q N -0.415 119.343 119.800 -0.070 0.000 2.439 123 Q HA -0.063 4.278 4.340 0.000 0.000 0.211 123 Q C 1.139 177.096 176.000 -0.072 0.000 0.978 123 Q CA 1.187 56.951 55.803 -0.064 0.000 0.897 123 Q CB 0.092 28.780 28.738 -0.084 0.000 0.956 123 Q HN 0.509 nan 8.270 nan 0.000 0.483 124 A N -1.169 121.577 122.820 -0.123 0.000 2.195 124 A HA 0.336 4.656 4.320 0.000 0.000 0.210 124 A C 1.459 179.068 177.584 0.042 0.000 1.165 124 A CA 0.843 52.793 52.037 -0.145 0.000 0.806 124 A CB 0.238 19.038 19.000 -0.333 0.000 0.847 124 A HN 0.522 nan 8.150 nan 0.000 0.482 125 G N -1.827 106.987 108.800 0.022 0.000 2.296 125 G HA2 -0.145 3.816 3.960 0.000 0.000 0.188 125 G HA3 -0.145 3.816 3.960 0.000 0.000 0.188 125 G C 0.168 175.081 174.900 0.023 0.000 1.000 125 G CA -0.109 45.017 45.100 0.042 0.000 0.672 125 G HN 0.659 nan 8.290 nan 0.000 0.483 126 V N 2.330 122.248 119.914 0.005 0.000 2.673 126 V HA 0.225 4.345 4.120 0.000 0.000 0.303 126 V C 1.016 177.110 176.094 -0.001 0.000 1.046 126 V CA 0.282 62.581 62.300 -0.001 0.000 1.126 126 V CB 1.023 32.835 31.823 -0.019 0.000 0.934 126 V HN 0.340 nan 8.190 nan 0.000 0.487 127 K N 3.701 124.101 120.400 0.001 0.000 2.350 127 K HA 0.098 4.418 4.320 0.000 0.000 0.279 127 K C 0.812 177.407 176.600 -0.009 0.000 1.027 127 K CA -0.406 55.880 56.287 -0.002 0.000 0.969 127 K CB 0.524 33.024 32.500 -0.000 0.000 0.954 127 K HN 0.600 nan 8.250 nan 0.000 0.474 128 D N 2.207 122.603 120.400 -0.007 0.000 2.172 128 D HA -0.232 4.408 4.640 0.000 0.000 0.196 128 D C 1.315 177.603 176.300 -0.020 0.000 0.999 128 D CA 1.709 55.703 54.000 -0.011 0.000 0.856 128 D CB 0.051 40.849 40.800 -0.003 0.000 0.934 128 D HN 0.669 nan 8.370 nan 0.000 0.453 129 D N 0.169 120.557 120.400 -0.019 0.000 2.228 129 D HA -0.133 4.508 4.640 0.000 0.000 0.203 129 D C 1.938 178.210 176.300 -0.046 0.000 0.988 129 D CA 0.751 54.734 54.000 -0.028 0.000 0.864 129 D CB -0.043 40.745 40.800 -0.021 0.000 0.928 129 D HN 0.207 nan 8.370 nan 0.000 0.469 130 L N -0.273 120.926 121.223 -0.041 0.000 2.585 130 L HA 0.253 4.593 4.340 0.000 0.000 0.226 130 L C 0.365 177.194 176.870 -0.068 0.000 1.113 130 L CA -0.128 54.681 54.840 -0.052 0.000 0.876 130 L CB 0.254 42.301 42.059 -0.020 0.000 1.072 130 L HN 0.002 nan 8.230 nan 0.000 0.468 131 I N 1.632 122.166 120.570 -0.059 0.000 2.321 131 I HA 0.203 4.374 4.170 0.000 0.000 0.291 131 I C -0.378 175.691 176.117 -0.081 0.000 0.998 131 I CA -0.355 60.910 61.300 -0.058 0.000 1.227 131 I CB 1.937 39.921 38.000 -0.028 0.000 1.368 131 I HN -0.086 nan 8.210 nan 0.000 0.466 132 I N 6.335 126.833 120.570 -0.120 0.000 2.412 132 I HA 0.189 4.359 4.170 0.000 0.000 0.279 132 I C 0.240 176.368 176.117 0.018 0.000 1.063 132 I CA -0.368 60.879 61.300 -0.087 0.000 1.193 132 I CB 0.684 38.519 38.000 -0.275 0.000 1.370 132 I HN 0.615 nan 8.210 nan 0.000 0.479 133 E N 4.631 124.833 120.200 0.003 0.000 1.791 133 E HA 0.184 4.534 4.350 0.000 0.000 0.263 133 E C 1.279 177.859 176.600 -0.033 0.000 1.213 133 E CA -0.182 56.197 56.400 -0.035 0.000 0.991 133 E CB 0.837 30.511 29.700 -0.043 0.000 1.068 133 E HN 0.670 nan 8.360 nan 0.000 0.417 134 A N 2.817 125.595 122.820 -0.070 0.000 2.024 134 A HA -0.191 4.129 4.320 0.000 0.000 0.220 134 A C 1.001 178.553 177.584 -0.053 0.000 1.164 134 A CA 1.228 53.159 52.037 -0.176 0.000 0.643 134 A CB -0.138 18.606 19.000 -0.427 0.000 0.806 134 A HN 0.511 nan 8.150 nan 0.000 0.451 135 H N -1.094 117.794 119.070 -0.303 0.000 2.469 135 H HA 0.433 4.989 4.556 0.000 0.000 0.286 135 H C 1.304 176.450 175.328 -0.304 0.000 1.106 135 H CA -0.150 55.701 56.048 -0.330 0.000 1.055 135 H CB -0.627 28.898 29.762 -0.395 0.000 1.618 135 H HN 0.656 nan 8.280 nan 0.000 0.559 136 G N 0.728 109.448 108.800 -0.133 0.000 2.642 136 G HA2 -0.086 3.875 3.960 0.000 0.000 0.231 136 G HA3 -0.086 3.875 3.960 0.000 0.000 0.231 136 G C -0.061 174.705 174.900 -0.223 0.000 1.338 136 G CA 0.115 45.089 45.100 -0.210 0.000 0.883 136 G HN 0.977 nan 8.290 nan 0.000 0.570 137 S N -3.089 112.416 115.700 -0.325 0.000 2.680 137 S HA 0.650 5.121 4.470 0.000 0.000 0.276 137 S C -0.167 174.160 174.600 -0.456 0.000 1.189 137 S CA 0.206 58.243 58.200 -0.273 0.000 0.909 137 S CB 0.705 63.857 63.200 -0.081 0.000 1.227 137 S HN 1.267 nan 8.310 nan 0.000 0.501 138 F N 1.199 121.026 119.950 -0.205 0.000 2.641 138 F HA 0.563 5.090 4.527 0.000 0.000 0.302 138 F C 2.306 178.059 175.800 -0.078 0.000 1.098 138 F CA 0.038 57.911 58.000 -0.210 0.000 1.318 138 F CB 0.031 38.862 39.000 -0.282 0.000 1.035 138 F HN 0.780 nan 8.300 nan 0.000 0.551 139 A N -0.025 122.845 122.820 0.084 0.000 1.986 139 A HA -0.135 4.185 4.320 0.000 0.000 0.220 139 A C 0.951 178.677 177.584 0.237 0.000 1.171 139 A CA 2.039 54.175 52.037 0.165 0.000 0.640 139 A CB -0.757 18.358 19.000 0.191 0.000 0.811 139 A HN 0.536 nan 8.150 nan 0.000 0.451 140 H N -4.694 114.409 119.070 0.055 0.000 2.905 140 H HA 0.571 5.128 4.556 0.001 0.000 0.280 140 H C -1.285 174.072 175.328 0.049 0.000 1.445 140 H CA -0.504 55.591 56.048 0.078 0.000 1.165 140 H CB 0.271 30.073 29.762 0.066 0.000 1.857 140 H HN 0.167 nan 8.280 nan 0.000 0.567 141 C N 0.868 120.284 119.300 0.193 0.000 3.028 141 C HA 0.670 5.130 4.460 0.000 0.000 0.338 141 C C -0.528 174.686 174.990 0.372 0.000 1.366 141 C CA -0.260 58.824 59.018 0.110 0.000 1.610 141 C CB 1.691 29.487 27.740 0.092 0.000 2.063 141 C HN 1.107 nan 8.230 nan 0.000 0.463 142 H N -0.983 118.105 119.070 0.031 0.000 3.037 142 H HA 0.395 4.951 4.556 0.000 0.000 0.336 142 H C -1.225 174.130 175.328 0.045 0.000 1.323 142 H CA -0.755 55.377 56.048 0.139 0.000 1.159 142 H CB 0.520 30.333 29.762 0.085 0.000 1.882 142 H HN 0.857 nan 8.280 nan 0.000 0.535 143 C N 3.723 123.002 119.300 -0.036 0.000 2.527 143 C HA 0.366 4.826 4.460 0.000 0.000 0.396 143 C C 2.222 177.079 174.990 -0.222 0.000 1.289 143 C CA -0.386 58.561 59.018 -0.119 0.000 2.047 143 C CB -1.781 26.005 27.740 0.076 0.000 2.568 143 C HN 0.731 nan 8.230 nan 0.000 0.573 144 I N 3.767 124.201 120.570 -0.226 0.000 3.646 144 I HA 0.306 4.476 4.170 0.000 0.000 0.301 144 I C 1.216 177.322 176.117 -0.019 0.000 1.276 144 I CA 0.949 62.163 61.300 -0.143 0.000 1.254 144 I CB -0.590 37.360 38.000 -0.082 0.000 1.020 144 I HN 0.736 nan 8.210 nan 0.000 0.473 145 G N 1.434 110.235 108.800 0.001 0.000 2.760 145 G HA2 -0.089 3.871 3.960 0.000 0.000 0.214 145 G HA3 -0.089 3.871 3.960 0.000 0.000 0.214 145 G C 1.404 176.332 174.900 0.046 0.000 1.212 145 G CA 0.765 45.882 45.100 0.029 0.000 0.858 145 G HN 0.602 nan 8.290 nan 0.000 0.611 146 C N -1.188 118.148 119.300 0.061 0.000 2.865 146 C HA 0.608 5.068 4.460 0.000 0.000 0.280 146 C C 1.978 177.019 174.990 0.084 0.000 1.255 146 C CA 0.429 59.488 59.018 0.067 0.000 1.705 146 C CB 0.125 27.906 27.740 0.068 0.000 2.080 146 C HN 1.427 nan 8.230 nan 0.000 0.591 147 G N 0.940 109.807 108.800 0.111 0.000 2.144 147 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 147 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 147 G C -0.107 174.898 174.900 0.174 0.000 0.988 147 G CA 0.216 45.410 45.100 0.157 0.000 0.659 147 G HN 0.734 nan 8.290 nan 0.000 0.522 148 K N 0.731 121.242 120.400 0.184 0.000 2.489 148 K HA 0.441 4.761 4.320 0.000 0.000 0.278 148 K C 0.578 177.328 176.600 0.250 0.000 1.000 148 K CA 0.095 56.478 56.287 0.160 0.000 1.012 148 K CB 0.670 33.289 32.500 0.199 0.000 0.903 148 K HN 0.234 nan 8.250 nan 0.000 0.485 149 V N 5.910 125.858 119.914 0.056 0.000 2.481 149 V HA 0.368 4.488 4.120 0.000 0.000 0.286 149 V C -0.776 175.304 176.094 -0.022 0.000 1.042 149 V CA -0.399 61.979 62.300 0.130 0.000 0.928 149 V CB 0.529 32.329 31.823 -0.039 0.000 0.986 149 V HN 0.651 nan 8.190 nan 0.000 0.462 150 Y N 3.751 124.142 120.300 0.151 0.000 2.609 150 Y HA 0.561 5.112 4.550 0.000 0.000 0.342 150 Y C -2.422 173.577 175.900 0.165 0.000 1.058 150 Y CA -2.736 55.444 58.100 0.134 0.000 1.055 150 Y CB 1.758 40.303 38.460 0.142 0.000 1.292 150 Y HN 0.425 nan 8.280 nan 0.000 0.476 151 P HA 0.200 nan 4.420 nan 0.000 0.274 151 P C -2.160 175.302 177.300 0.269 0.000 1.246 151 P CA -1.087 62.155 63.100 0.238 0.000 0.795 151 P CB 0.704 32.510 31.700 0.175 0.000 1.006 152 P HA -0.225 nan 4.420 nan 0.000 0.213 152 P C 1.662 179.128 177.300 0.277 0.000 1.170 152 P CA 1.604 64.873 63.100 0.281 0.000 0.898 152 P CB -0.422 31.442 31.700 0.274 0.000 0.787 153 Q N -0.118 119.806 119.800 0.205 0.000 2.146 153 Q HA -0.237 4.103 4.340 0.000 0.000 0.217 153 Q C 1.982 178.080 176.000 0.164 0.000 1.023 153 Q CA 2.244 58.140 55.803 0.156 0.000 0.903 153 Q CB -2.412 26.397 28.738 0.117 0.000 0.990 153 Q HN 0.149 nan 8.270 nan 0.000 0.413 154 V N 0.924 120.954 119.914 0.193 0.000 2.220 154 V HA -0.277 3.843 4.120 0.000 0.000 0.250 154 V C 2.259 178.475 176.094 0.202 0.000 1.056 154 V CA 2.357 64.765 62.300 0.180 0.000 1.016 154 V CB -1.076 30.863 31.823 0.193 0.000 0.639 154 V HN 0.277 nan 8.190 nan 0.000 0.446 155 F N 1.330 121.360 119.950 0.132 0.000 2.102 155 F HA -0.196 4.331 4.527 0.000 0.000 0.298 155 F C 2.501 178.381 175.800 0.132 0.000 1.105 155 F CA 2.292 60.381 58.000 0.149 0.000 1.239 155 F CB -0.240 38.854 39.000 0.158 0.000 0.991 155 F HN 0.027 nan 8.300 nan 0.000 0.474 156 K N 0.344 120.955 120.400 0.351 0.000 2.160 156 K HA -0.195 4.125 4.320 0.000 0.000 0.206 156 K C 2.308 178.883 176.600 -0.042 0.000 1.047 156 K CA 1.601 57.958 56.287 0.117 0.000 0.930 156 K CB -0.726 31.808 32.500 0.056 0.000 0.720 156 K HN 0.308 nan 8.250 nan 0.000 0.450 157 S N 0.016 115.717 115.700 0.002 0.000 2.338 157 S HA -0.100 4.371 4.470 0.000 0.000 0.218 157 S C 1.843 176.414 174.600 -0.049 0.000 1.032 157 S CA 0.998 59.185 58.200 -0.021 0.000 0.999 157 S CB -0.299 62.912 63.200 0.018 0.000 0.905 157 S HN 0.249 nan 8.310 nan 0.000 0.439 158 K N 1.060 121.426 120.400 -0.057 0.000 2.228 158 K HA -0.081 4.240 4.320 0.000 0.000 0.205 158 K C 2.026 178.605 176.600 -0.035 0.000 1.045 158 K CA 1.187 57.450 56.287 -0.041 0.000 0.931 158 K CB -0.764 31.731 32.500 -0.009 0.000 0.727 158 K HN 0.497 nan 8.250 nan 0.000 0.458 159 L N -0.251 120.906 121.223 -0.111 0.000 2.056 159 L HA -0.145 4.195 4.340 0.000 0.000 0.207 159 L C 2.520 179.335 176.870 -0.091 0.000 1.078 159 L CA 1.005 55.797 54.840 -0.080 0.000 0.749 159 L CB -0.726 41.254 42.059 -0.130 0.000 0.901 159 L HN 0.078 nan 8.230 nan 0.000 0.433 160 A N 1.049 123.801 122.820 -0.113 0.000 1.848 160 A HA -0.232 4.088 4.320 0.000 0.000 0.217 160 A C 1.009 178.499 177.584 -0.157 0.000 1.220 160 A CA 1.454 53.409 52.037 -0.137 0.000 0.645 160 A CB -1.219 17.725 19.000 -0.094 0.000 0.842 160 A HN 0.612 nan 8.150 nan 0.000 0.451 161 E N 0.556 120.722 120.200 -0.058 0.000 2.868 161 E HA -0.085 4.265 4.350 0.000 0.000 0.246 161 E C 0.323 176.940 176.600 0.028 0.000 0.962 161 E CA 0.510 56.927 56.400 0.029 0.000 0.955 161 E CB -0.050 29.666 29.700 0.025 0.000 0.903 161 E HN 0.676 nan 8.360 nan 0.000 0.524 162 H N 3.416 122.476 119.070 -0.017 0.000 2.340 162 H HA -0.075 4.482 4.556 0.001 0.000 0.294 162 H C -1.333 173.985 175.328 -0.016 0.000 1.056 162 H CA 0.793 56.836 56.048 -0.010 0.000 1.185 162 H CB -2.045 27.711 29.762 -0.011 0.000 1.379 162 H HN 0.550 nan 8.280 nan 0.000 0.540 163 P HA -0.013 nan 4.420 nan 0.000 0.252 163 P C -0.414 176.870 177.300 -0.026 0.000 1.183 163 P CA 0.482 63.598 63.100 0.027 0.000 0.973 163 P CB -0.571 31.127 31.700 -0.004 0.000 0.990 164 I N 3.566 124.113 120.570 -0.038 0.000 2.755 164 I HA -0.073 4.097 4.170 0.000 0.000 0.303 164 I C 1.580 177.509 176.117 -0.314 0.000 1.168 164 I CA 0.071 61.298 61.300 -0.121 0.000 1.588 164 I CB -0.302 37.683 38.000 -0.025 0.000 1.509 164 I HN 0.255 nan 8.210 nan 0.000 0.734 165 K N 3.673 123.894 120.400 -0.298 0.000 2.879 165 K HA -0.039 4.282 4.320 0.000 0.000 0.324 165 K C 0.177 176.389 176.600 -0.647 0.000 1.081 165 K CA 0.188 56.265 56.287 -0.350 0.000 1.003 165 K CB 0.110 32.477 32.500 -0.222 0.000 0.988 165 K HN 0.427 nan 8.250 nan 0.000 0.446 166 D N -0.673 119.432 120.400 -0.491 0.000 2.372 166 D HA 0.121 4.761 4.640 0.000 0.000 0.243 166 D C -0.524 175.419 176.300 -0.595 0.000 1.121 166 D CA 0.042 53.706 54.000 -0.560 0.000 0.898 166 D CB 0.300 40.949 40.800 -0.252 0.000 1.202 166 D HN 0.062 nan 8.370 nan 0.000 0.428 167 F N 1.194 121.031 119.950 -0.187 0.000 2.370 167 F HA 0.279 4.806 4.527 0.001 0.000 0.319 167 F C 0.522 176.322 175.800 0.000 0.000 1.129 167 F CA -1.266 56.630 58.000 -0.174 0.000 1.109 167 F CB 0.474 39.284 39.000 -0.317 0.000 1.262 167 F HN -0.014 nan 8.300 nan 0.000 0.534 168 V N 3.152 123.266 119.914 0.332 0.000 2.539 168 V HA -0.057 4.063 4.120 0.000 0.000 0.300 168 V C 0.311 176.512 176.094 0.178 0.000 1.019 168 V CA 0.013 62.454 62.300 0.234 0.000 1.160 168 V CB -0.749 31.260 31.823 0.310 0.000 0.901 168 V HN 0.544 nan 8.190 nan 0.000 0.481 169 K N 2.974 123.422 120.400 0.079 0.000 2.185 169 K HA 0.428 4.748 4.320 0.000 0.000 0.240 169 K C -0.376 176.211 176.600 -0.020 0.000 0.983 169 K CA -0.651 55.660 56.287 0.040 0.000 0.873 169 K CB 2.034 34.557 32.500 0.038 0.000 1.118 169 K HN 0.684 nan 8.250 nan 0.000 0.441 170 C N 3.206 122.498 119.300 -0.012 0.000 2.442 170 C HA 0.102 4.563 4.460 0.000 0.000 0.362 170 C C 0.342 175.386 174.990 0.090 0.000 1.242 170 C CA -0.570 58.451 59.018 0.006 0.000 1.741 170 C CB -1.594 26.179 27.740 0.054 0.000 2.378 170 C HN 0.731 nan 8.230 nan 0.000 0.549 171 D N 4.283 124.775 120.400 0.153 0.000 2.885 171 D HA 0.115 4.755 4.640 0.000 0.000 0.234 171 D C 0.473 176.861 176.300 0.147 0.000 1.129 171 D CA 0.219 54.307 54.000 0.148 0.000 0.991 171 D CB 0.269 41.170 40.800 0.167 0.000 1.137 171 D HN 0.435 nan 8.370 nan 0.000 0.459 172 V N -0.188 119.798 119.914 0.120 0.000 3.841 172 V HA 0.005 4.125 4.120 0.000 0.000 0.274 172 V C 0.673 176.811 176.094 0.073 0.000 1.808 172 V CA 0.734 63.090 62.300 0.094 0.000 1.205 172 V CB 0.138 32.024 31.823 0.106 0.000 0.994 172 V HN 0.693 nan 8.190 nan 0.000 0.334 173 C N -1.224 118.121 119.300 0.074 0.000 4.403 173 C HA 0.678 5.138 4.460 0.000 0.000 0.408 173 C C 1.895 176.911 174.990 0.043 0.000 1.714 173 C CA 0.596 59.647 59.018 0.054 0.000 2.002 173 C CB 0.359 28.133 27.740 0.056 0.000 3.129 173 C HN 1.945 nan 8.230 nan 0.000 0.662 174 G N 1.410 110.238 108.800 0.047 0.000 2.148 174 G HA2 -0.159 3.801 3.960 0.000 0.000 0.254 174 G HA3 -0.159 3.801 3.960 0.000 0.000 0.254 174 G C -0.186 174.729 174.900 0.024 0.000 0.981 174 G CA 0.774 45.894 45.100 0.033 0.000 0.670 174 G HN 0.699 nan 8.290 nan 0.000 0.528 175 E N -0.631 119.584 120.200 0.025 0.000 2.312 175 E HA 0.538 4.888 4.350 0.000 0.000 0.259 175 E C 1.167 177.773 176.600 0.010 0.000 1.122 175 E CA -0.774 55.633 56.400 0.012 0.000 0.922 175 E CB 0.627 30.334 29.700 0.013 0.000 1.109 175 E HN 0.306 nan 8.360 nan 0.000 0.442 176 L N 1.027 122.252 121.223 0.004 0.000 2.453 176 L HA 0.071 4.411 4.340 0.000 0.000 0.272 176 L C -0.040 176.866 176.870 0.060 0.000 1.182 176 L CA -0.122 54.743 54.840 0.041 0.000 0.858 176 L CB 0.389 42.425 42.059 -0.038 0.000 1.120 176 L HN 0.060 nan 8.230 nan 0.000 0.474 177 V N 3.857 123.840 119.914 0.115 0.000 2.513 177 V HA 0.550 4.671 4.120 0.000 0.000 0.299 177 V C -0.152 176.004 176.094 0.105 0.000 1.035 177 V CA -0.600 61.697 62.300 -0.005 0.000 0.889 177 V CB 1.848 33.602 31.823 -0.117 0.000 0.988 177 V HN 0.862 nan 8.190 nan 0.000 0.440 178 K N 4.668 124.917 120.400 -0.250 0.000 2.533 178 K HA 0.685 5.006 4.320 0.000 0.000 0.272 178 K C -3.232 173.011 176.600 -0.596 0.000 0.985 178 K CA -2.020 53.912 56.287 -0.591 0.000 0.876 178 K CB 2.380 34.442 32.500 -0.730 0.000 1.452 178 K HN 0.300 nan 8.250 nan 0.000 0.439 179 P HA -0.044 nan 4.420 nan 0.000 0.268 179 P C -0.169 176.804 177.300 -0.544 0.000 1.208 179 P CA -0.087 62.673 63.100 -0.566 0.000 0.777 179 P CB 0.631 31.962 31.700 -0.616 0.000 0.875 180 A N 3.861 126.316 122.820 -0.608 0.000 2.478 180 A HA 0.141 4.461 4.320 0.000 0.000 0.239 180 A C 1.017 178.187 177.584 -0.691 0.000 1.480 180 A CA -0.286 51.286 52.037 -0.776 0.000 1.308 180 A CB -1.778 16.578 19.000 -1.074 0.000 0.899 180 A HN 0.544 nan 8.150 nan 0.000 0.600 181 I N -2.017 118.142 120.570 -0.684 0.000 2.331 181 I HA 0.506 4.676 4.170 0.000 0.000 0.292 181 I C -0.220 175.648 176.117 -0.415 0.000 0.998 181 I CA -1.022 59.941 61.300 -0.561 0.000 1.267 181 I CB 1.301 38.921 38.000 -0.633 0.000 1.386 181 I HN -0.134 nan 8.210 nan 0.000 0.476 182 V N 6.232 125.935 119.914 -0.353 0.000 2.617 182 V HA 0.026 4.146 4.120 0.000 0.000 0.304 182 V C 0.121 176.103 176.094 -0.187 0.000 1.040 182 V CA 0.623 62.741 62.300 -0.304 0.000 1.149 182 V CB -0.404 31.196 31.823 -0.371 0.000 0.914 182 V HN 0.471 nan 8.190 nan 0.000 0.487 183 F N 3.024 122.703 119.950 -0.451 0.000 2.541 183 F HA 0.629 5.156 4.527 0.001 0.000 0.331 183 F C 0.125 175.720 175.800 -0.341 0.000 1.057 183 F CA -1.965 55.773 58.000 -0.437 0.000 0.975 183 F CB 1.208 40.031 39.000 -0.294 0.000 1.246 183 F HN 0.276 nan 8.300 nan 0.000 0.484 184 F N 1.244 121.222 119.950 0.046 0.000 2.578 184 F HA 0.391 4.919 4.527 0.001 0.000 0.381 184 F C 1.236 177.081 175.800 0.075 0.000 1.069 184 F CA 1.050 59.062 58.000 0.019 0.000 1.231 184 F CB -0.224 38.786 39.000 0.018 0.000 1.086 184 F HN 0.634 nan 8.300 nan 0.000 0.564 185 G N 1.969 110.902 108.800 0.223 0.000 2.307 185 G HA2 -0.191 3.769 3.960 0.000 0.000 0.210 185 G HA3 -0.191 3.769 3.960 0.000 0.000 0.210 185 G C 0.123 175.083 174.900 0.100 0.000 1.005 185 G CA -0.388 44.806 45.100 0.157 0.000 0.634 185 G HN 0.536 nan 8.290 nan 0.000 0.496 186 E N 1.201 121.443 120.200 0.070 0.000 2.280 186 E HA 0.485 4.835 4.350 0.000 0.000 0.264 186 E C -0.870 175.733 176.600 0.005 0.000 1.064 186 E CA -0.756 55.660 56.400 0.027 0.000 0.900 186 E CB 0.926 30.617 29.700 -0.014 0.000 1.123 186 E HN 0.258 nan 8.360 nan 0.000 0.418 187 D N 1.114 121.520 120.400 0.010 0.000 2.283 187 D HA 0.197 4.837 4.640 0.000 0.000 0.248 187 D C 0.214 176.508 176.300 -0.012 0.000 1.072 187 D CA -0.191 53.822 54.000 0.022 0.000 0.929 187 D CB 0.964 41.791 40.800 0.046 0.000 1.182 187 D HN 0.202 nan 8.370 nan 0.000 0.433 188 L N 1.990 123.224 121.223 0.018 0.000 2.475 188 L HA 0.247 4.587 4.340 0.000 0.000 0.253 188 L C -1.633 175.273 176.870 0.060 0.000 1.198 188 L CA -1.468 53.373 54.840 0.002 0.000 0.814 188 L CB -0.143 41.930 42.059 0.024 0.000 1.134 188 L HN 0.182 nan 8.230 nan 0.000 0.478 189 P HA 0.019 nan 4.420 nan 0.000 0.271 189 P C -0.448 176.944 177.300 0.152 0.000 1.233 189 P CA -0.303 62.844 63.100 0.077 0.000 0.789 189 P CB 0.727 32.461 31.700 0.057 0.000 0.951 190 D N 0.158 120.623 120.400 0.110 0.000 2.144 190 D HA -0.136 4.505 4.640 0.000 0.000 0.199 190 D C 2.027 178.406 176.300 0.132 0.000 0.984 190 D CA 1.851 55.919 54.000 0.112 0.000 0.834 190 D CB -0.657 40.185 40.800 0.069 0.000 0.955 190 D HN 0.470 nan 8.370 nan 0.000 0.465 191 S N 0.624 116.399 115.700 0.125 0.000 2.387 191 S HA -0.247 4.223 4.470 0.000 0.000 0.230 191 S C 1.987 176.698 174.600 0.185 0.000 1.035 191 S CA 0.766 59.038 58.200 0.119 0.000 1.014 191 S CB -0.908 62.347 63.200 0.091 0.000 0.836 191 S HN 0.247 nan 8.310 nan 0.000 0.466 192 F N 3.926 123.948 119.950 0.120 0.000 2.010 192 F HA -0.152 4.376 4.527 0.000 0.000 0.296 192 F C 2.801 178.765 175.800 0.274 0.000 1.146 192 F CA 2.111 60.234 58.000 0.205 0.000 1.181 192 F CB -1.141 37.975 39.000 0.194 0.000 0.965 192 F HN 0.374 nan 8.300 nan 0.000 0.480 193 S N -0.530 115.134 115.700 -0.060 0.000 2.402 193 S HA -0.154 4.316 4.470 0.000 0.000 0.229 193 S C 1.787 176.390 174.600 0.005 0.000 1.021 193 S CA 1.181 59.309 58.200 -0.121 0.000 0.974 193 S CB -0.795 62.442 63.200 0.062 0.000 0.800 193 S HN 0.651 nan 8.310 nan 0.000 0.484 194 E N 1.194 121.422 120.200 0.046 0.000 2.028 194 E HA -0.080 4.271 4.350 0.000 0.000 0.191 194 E C 2.221 178.848 176.600 0.044 0.000 0.988 194 E CA 1.614 58.037 56.400 0.039 0.000 0.799 194 E CB -0.559 29.167 29.700 0.044 0.000 0.755 194 E HN 0.551 nan 8.360 nan 0.000 0.447 195 T N 1.143 115.743 114.554 0.076 0.000 2.720 195 T HA -0.209 4.142 4.350 0.000 0.000 0.268 195 T C 1.282 176.111 174.700 0.214 0.000 1.037 195 T CA 1.102 63.263 62.100 0.102 0.000 1.144 195 T CB -0.421 68.491 68.868 0.073 0.000 0.864 195 T HN 0.428 nan 8.240 nan 0.000 0.444 196 W N 1.761 123.081 121.300 0.032 0.000 2.363 196 W HA -0.086 4.574 4.660 0.001 0.000 0.296 196 W C 1.886 178.371 176.519 -0.057 0.000 1.212 196 W CA 0.418 57.740 57.345 -0.039 0.000 1.260 196 W CB -0.334 28.907 29.460 -0.366 0.000 1.131 196 W HN 0.154 nan 8.180 nan 0.000 0.530 197 L N 1.614 122.735 121.223 -0.170 0.000 2.131 197 L HA -0.238 4.103 4.340 0.000 0.000 0.210 197 L C 1.947 178.686 176.870 -0.219 0.000 1.092 197 L CA 1.840 56.528 54.840 -0.254 0.000 0.759 197 L CB -1.031 40.968 42.059 -0.100 0.000 0.903 197 L HN 0.064 nan 8.230 nan 0.000 0.435 198 N N 0.183 118.814 118.700 -0.115 0.000 2.173 198 N HA -0.148 4.592 4.740 0.000 0.000 0.184 198 N C 1.297 176.774 175.510 -0.055 0.000 1.025 198 N CA 1.396 54.410 53.050 -0.060 0.000 0.852 198 N CB -0.036 38.442 38.487 -0.015 0.000 0.998 198 N HN 0.344 nan 8.380 nan 0.000 0.427 199 D N 0.266 120.626 120.400 -0.067 0.000 2.263 199 D HA -0.022 4.618 4.640 0.000 0.000 0.208 199 D C 1.758 177.970 176.300 -0.146 0.000 0.971 199 D CA 0.599 54.591 54.000 -0.014 0.000 0.867 199 D CB -0.154 40.732 40.800 0.144 0.000 0.929 199 D HN 0.070 nan 8.370 nan 0.000 0.492 200 S N 0.421 115.787 115.700 -0.556 0.000 2.387 200 S HA -0.139 4.331 4.470 0.000 0.000 0.226 200 S C 1.843 176.297 174.600 -0.244 0.000 1.026 200 S CA 0.973 58.793 58.200 -0.635 0.000 0.972 200 S CB -0.042 62.611 63.200 -0.911 0.000 0.814 200 S HN 0.543 nan 8.310 nan 0.000 0.477 201 E N -0.238 119.872 120.200 -0.149 0.000 2.112 201 E HA -0.182 4.169 4.350 0.000 0.000 0.190 201 E C 1.923 178.537 176.600 0.023 0.000 0.979 201 E CA 0.763 57.125 56.400 -0.062 0.000 0.814 201 E CB -0.518 29.156 29.700 -0.043 0.000 0.762 201 E HN 0.643 nan 8.360 nan 0.000 0.460 202 W N 2.194 123.428 121.300 -0.110 0.000 2.335 202 W HA -0.160 4.500 4.660 0.000 0.000 0.311 202 W C 1.922 178.413 176.519 -0.047 0.000 1.213 202 W CA 1.843 59.154 57.345 -0.056 0.000 1.274 202 W CB -0.311 29.132 29.460 -0.028 0.000 1.148 202 W HN -0.001 nan 8.180 nan 0.000 0.498 203 L N 0.379 121.678 121.223 0.126 0.000 2.017 203 L HA -0.230 4.110 4.340 0.000 0.000 0.208 203 L C 2.769 179.545 176.870 -0.156 0.000 1.073 203 L CA 1.689 56.490 54.840 -0.065 0.000 0.745 203 L CB -0.955 41.149 42.059 0.075 0.000 0.894 203 L HN -0.049 nan 8.230 nan 0.000 0.432 204 R N -0.011 120.424 120.500 -0.108 0.000 2.152 204 R HA -0.146 4.194 4.340 0.000 0.000 0.232 204 R C 2.073 178.297 176.300 -0.126 0.000 1.117 204 R CA 1.092 57.129 56.100 -0.104 0.000 0.981 204 R CB -0.236 30.012 30.300 -0.085 0.000 0.870 204 R HN 0.536 nan 8.270 nan 0.000 0.451 205 E N 0.515 120.620 120.200 -0.159 0.000 2.047 205 E HA -0.131 4.219 4.350 0.000 0.000 0.191 205 E C 1.889 178.359 176.600 -0.216 0.000 0.987 205 E CA 0.772 57.072 56.400 -0.167 0.000 0.799 205 E CB 0.121 29.721 29.700 -0.167 0.000 0.752 205 E HN 0.076 nan 8.360 nan 0.000 0.449 206 K N 0.868 121.062 120.400 -0.343 0.000 2.063 206 K HA -0.103 4.218 4.320 0.000 0.000 0.208 206 K C 1.762 178.247 176.600 -0.191 0.000 1.048 206 K CA 0.824 56.910 56.287 -0.334 0.000 0.928 206 K CB -0.699 31.495 32.500 -0.509 0.000 0.713 206 K HN 0.342 nan 8.250 nan 0.000 0.442 215 Q N 1.460 121.223 119.800 -0.062 0.000 2.348 215 Q HA 0.177 4.518 4.340 0.000 0.000 0.251 215 Q C -0.248 175.725 176.000 -0.046 0.000 1.113 215 Q CA -0.037 55.736 55.803 -0.050 0.000 0.902 215 Q CB 0.401 29.128 28.738 -0.019 0.000 1.333 215 Q HN 0.230 nan 8.270 nan 0.000 0.457 216 Q N 3.684 123.461 119.800 -0.038 0.000 2.283 216 Q HA 0.078 4.418 4.340 0.000 0.000 0.301 216 Q C -1.970 174.137 176.000 0.179 0.000 1.063 216 Q CA -0.721 55.104 55.803 0.037 0.000 0.952 216 Q CB -0.168 28.626 28.738 0.093 0.000 1.166 216 Q HN 0.385 nan 8.270 nan 0.000 0.381 217 P HA 0.464 nan 4.420 nan 0.000 0.284 217 P C -0.668 176.704 177.300 0.121 0.000 1.287 217 P CA -0.566 62.648 63.100 0.191 0.000 0.824 217 P CB 1.386 33.170 31.700 0.142 0.000 1.180 218 L N -0.498 120.780 121.223 0.091 0.000 2.354 218 L HA 0.590 4.930 4.340 0.000 0.000 0.264 218 L C -0.619 176.259 176.870 0.014 0.000 1.008 218 L CA -1.226 53.582 54.840 -0.053 0.000 0.819 218 L CB 2.459 44.419 42.059 -0.166 0.000 1.339 218 L HN 0.054 nan 8.230 nan 0.000 0.420 219 V N 2.956 122.859 119.914 -0.018 0.000 2.531 219 V HA 0.495 4.615 4.120 0.000 0.000 0.301 219 V C -0.422 175.626 176.094 -0.076 0.000 1.034 219 V CA -0.329 61.965 62.300 -0.009 0.000 0.865 219 V CB 2.046 33.913 31.823 0.072 0.000 0.995 219 V HN 0.462 nan 8.190 nan 0.000 0.424 220 I N 5.025 125.470 120.570 -0.208 0.000 2.410 220 I HA 0.484 4.654 4.170 0.000 0.000 0.286 220 I C -0.612 175.479 176.117 -0.044 0.000 1.009 220 I CA -0.857 60.329 61.300 -0.191 0.000 1.111 220 I CB 2.028 39.792 38.000 -0.392 0.000 1.262 220 I HN 0.263 nan 8.210 nan 0.000 0.443 221 V N 7.077 126.970 119.914 -0.036 0.000 2.394 221 V HA 0.543 4.664 4.120 0.000 0.000 0.282 221 V C -0.150 175.859 176.094 -0.142 0.000 1.031 221 V CA -0.613 61.680 62.300 -0.011 0.000 0.881 221 V CB 1.876 33.736 31.823 0.061 0.000 0.982 221 V HN 0.538 nan 8.190 nan 0.000 0.451 222 V N 3.826 123.673 119.914 -0.111 0.000 2.932 222 V HA 0.865 4.985 4.120 0.000 0.000 0.307 222 V C 0.419 176.356 176.094 -0.263 0.000 1.147 222 V CA 0.368 62.503 62.300 -0.275 0.000 0.951 222 V CB 1.679 33.240 31.823 -0.436 0.000 1.031 222 V HN 1.605 nan 8.190 nan 0.000 0.426 223 G N 3.369 112.007 108.800 -0.270 0.000 2.272 223 G HA2 -0.070 3.890 3.960 0.000 0.000 0.280 223 G HA3 -0.070 3.890 3.960 0.000 0.000 0.280 223 G C 0.208 175.031 174.900 -0.130 0.000 1.067 223 G CA 0.959 45.931 45.100 -0.213 0.000 0.902 223 G HN 1.909 nan 8.290 nan 0.000 0.500 224 T N -1.935 112.562 114.554 -0.095 0.000 2.923 224 T HA 0.642 4.992 4.350 0.000 0.000 0.311 224 T C 1.181 175.871 174.700 -0.017 0.000 1.183 224 T CA 0.762 62.836 62.100 -0.044 0.000 1.020 224 T CB 1.230 70.087 68.868 -0.018 0.000 1.165 224 T HN 1.085 nan 8.240 nan 0.000 0.482 225 S N 3.141 118.847 115.700 0.010 0.000 2.575 225 S HA 0.212 4.683 4.470 0.000 0.000 0.215 225 S C 1.179 175.805 174.600 0.042 0.000 0.966 225 S CA -0.226 57.990 58.200 0.028 0.000 0.911 225 S CB -0.908 62.321 63.200 0.048 0.000 0.780 225 S HN 0.887 nan 8.310 nan 0.000 0.514 226 L N -0.144 121.102 121.223 0.039 0.000 3.833 226 L HA -0.294 4.047 4.340 0.000 0.000 0.447 226 L C 1.325 178.193 176.870 -0.003 0.000 1.213 226 L CA 0.366 55.219 54.840 0.021 0.000 0.801 226 L CB -1.981 40.107 42.059 0.049 0.000 1.676 226 L HN 0.567 nan 8.230 nan 0.000 0.883 227 A N -1.233 121.599 122.820 0.021 0.000 2.343 227 A HA 0.497 4.817 4.320 0.000 0.000 0.223 227 A C 0.561 178.201 177.584 0.093 0.000 1.214 227 A CA 0.228 52.310 52.037 0.075 0.000 0.900 227 A CB 0.633 19.685 19.000 0.086 0.000 0.942 227 A HN 0.154 nan 8.150 nan 0.000 0.507 228 V N 0.610 120.529 119.914 0.008 0.000 2.459 228 V HA 0.439 4.559 4.120 0.000 0.000 0.295 228 V C -0.955 175.093 176.094 -0.076 0.000 1.029 228 V CA -0.650 61.694 62.300 0.074 0.000 0.874 228 V CB 0.943 32.828 31.823 0.104 0.000 0.985 228 V HN 0.381 nan 8.190 nan 0.000 0.438 229 Y N 5.022 125.395 120.300 0.121 0.000 2.496 229 Y HA 0.486 5.036 4.550 -0.000 0.000 0.331 229 Y C -1.014 174.948 175.900 0.103 0.000 1.140 229 Y CA -1.903 56.266 58.100 0.115 0.000 1.166 229 Y CB 1.211 39.717 38.460 0.078 0.000 1.249 229 Y HN 0.451 nan 8.280 nan 0.000 0.479 230 P HA -0.024 nan 4.420 nan 0.000 0.253 230 P C 1.171 178.573 177.300 0.170 0.000 1.260 230 P CA 0.528 63.812 63.100 0.306 0.000 0.800 230 P CB -0.047 31.845 31.700 0.320 0.000 1.162 231 F N 2.487 122.399 119.950 -0.063 0.000 2.134 231 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 231 F C 2.263 177.916 175.800 -0.244 0.000 1.097 231 F CA 1.619 59.547 58.000 -0.121 0.000 1.264 231 F CB -0.516 38.371 39.000 -0.189 0.000 1.001 231 F HN -0.016 nan 8.300 nan 0.000 0.479 232 A N -0.718 121.897 122.820 -0.342 0.000 2.225 232 A HA -0.118 4.202 4.320 0.000 0.000 0.215 232 A C 2.024 179.334 177.584 -0.455 0.000 1.164 232 A CA 1.391 53.103 52.037 -0.542 0.000 0.710 232 A CB -1.190 17.234 19.000 -0.960 0.000 0.780 232 A HN 0.463 nan 8.150 nan 0.000 0.473 233 S N -1.050 114.475 115.700 -0.292 0.000 2.575 233 S HA 0.240 4.710 4.470 0.000 0.000 0.215 233 S C 1.466 175.963 174.600 -0.171 0.000 0.966 233 S CA 0.076 58.265 58.200 -0.019 0.000 0.911 233 S CB -0.364 62.963 63.200 0.211 0.000 0.780 233 S HN 0.460 nan 8.310 nan 0.000 0.514 234 L N 1.593 122.558 121.223 -0.431 0.000 2.007 234 L HA 0.068 4.408 4.340 0.000 0.000 0.205 234 L C -0.431 176.202 176.870 -0.395 0.000 1.073 234 L CA 1.011 55.448 54.840 -0.671 0.000 0.744 234 L CB -1.843 39.482 42.059 -1.224 0.000 0.898 234 L HN 0.209 nan 8.230 nan 0.000 0.435 235 P HA -0.245 nan 4.420 nan 0.000 0.217 235 P C 1.094 178.265 177.300 -0.214 0.000 1.151 235 P CA 1.838 64.790 63.100 -0.245 0.000 0.849 235 P CB -0.184 31.381 31.700 -0.224 0.000 0.787 236 E N 0.169 120.271 120.200 -0.164 0.000 2.427 236 E HA -0.102 4.248 4.350 0.000 0.000 0.196 236 E C 1.474 178.058 176.600 -0.026 0.000 1.028 236 E CA 0.498 56.833 56.400 -0.108 0.000 0.864 236 E CB -0.479 29.182 29.700 -0.064 0.000 0.813 236 E HN 0.297 nan 8.360 nan 0.000 0.514 237 E N 0.692 120.913 120.200 0.035 0.000 2.479 237 E HA 0.154 4.504 4.350 0.000 0.000 0.193 237 E C 0.075 176.788 176.600 0.188 0.000 1.049 237 E CA -0.263 56.227 56.400 0.150 0.000 0.870 237 E CB 0.277 30.166 29.700 0.315 0.000 0.944 237 E HN 0.326 nan 8.360 nan 0.000 0.492 238 I N 2.733 123.387 120.570 0.139 0.000 2.588 238 I HA 0.051 4.222 4.170 0.000 0.000 0.283 238 I C -2.117 174.024 176.117 0.041 0.000 1.119 238 I CA -2.002 59.374 61.300 0.128 0.000 1.419 238 I CB 0.264 38.308 38.000 0.073 0.000 1.394 238 I HN -0.233 nan 8.210 nan 0.000 0.562 239 P HA 0.103 nan 4.420 nan 0.000 0.268 239 P C 0.193 177.487 177.300 -0.010 0.000 1.204 239 P CA -0.127 62.970 63.100 -0.006 0.000 0.768 239 P CB 0.510 32.197 31.700 -0.020 0.000 0.842 240 R N 2.192 122.682 120.500 -0.018 0.000 2.139 240 R HA -0.168 4.172 4.340 0.000 0.000 0.243 240 R C 1.281 177.573 176.300 -0.013 0.000 1.145 240 R CA 1.427 57.514 56.100 -0.020 0.000 0.976 240 R CB -0.272 30.016 30.300 -0.021 0.000 0.866 240 R HN 0.496 nan 8.270 nan 0.000 0.449 241 K N 0.364 120.757 120.400 -0.013 0.000 2.505 241 K HA 0.074 4.395 4.320 0.000 0.000 0.192 241 K C -0.482 176.117 176.600 -0.002 0.000 1.025 241 K CA 0.229 56.511 56.287 -0.008 0.000 1.086 241 K CB 0.645 33.135 32.500 -0.016 0.000 0.840 241 K HN -0.042 nan 8.250 nan 0.000 0.514 242 V N 1.985 121.900 119.914 0.001 0.000 2.378 242 V HA 0.122 4.243 4.120 0.000 0.000 0.288 242 V C -0.067 176.032 176.094 0.007 0.000 1.016 242 V CA -1.089 61.218 62.300 0.011 0.000 0.840 242 V CB 1.369 33.206 31.823 0.024 0.000 0.994 242 V HN 0.091 nan 8.190 nan 0.000 0.431 243 K N 5.161 125.557 120.400 -0.007 0.000 2.484 243 K HA 0.158 4.478 4.320 0.000 0.000 0.280 243 K C -0.081 176.511 176.600 -0.013 0.000 1.013 243 K CA 0.207 56.478 56.287 -0.026 0.000 1.029 243 K CB 0.366 32.812 32.500 -0.090 0.000 0.902 243 K HN 0.602 nan 8.250 nan 0.000 0.481 244 R N 2.694 123.218 120.500 0.041 0.000 2.514 244 R HA 0.403 4.743 4.340 0.000 0.000 0.301 244 R C -1.037 175.361 176.300 0.163 0.000 0.962 244 R CA -0.976 55.199 56.100 0.124 0.000 0.882 244 R CB 1.863 32.271 30.300 0.181 0.000 1.143 244 R HN 0.243 nan 8.270 nan 0.000 0.452 245 V N 4.049 124.009 119.914 0.077 0.000 2.555 245 V HA 0.401 4.522 4.120 0.000 0.000 0.302 245 V C -0.498 175.428 176.094 -0.280 0.000 1.038 245 V CA -0.878 61.381 62.300 -0.068 0.000 0.887 245 V CB 2.135 33.922 31.823 -0.060 0.000 0.991 245 V HN 0.541 nan 8.190 nan 0.000 0.434 246 L N 5.202 126.084 121.223 -0.569 0.000 2.377 246 L HA 0.512 4.853 4.340 0.000 0.000 0.270 246 L C -0.903 175.592 176.870 -0.625 0.000 0.991 246 L CA -0.167 54.165 54.840 -0.846 0.000 0.851 246 L CB 1.158 42.220 42.059 -1.662 0.000 1.218 246 L HN 0.890 nan 8.230 nan 0.000 0.420 247 C N 6.943 125.875 119.300 -0.614 0.000 2.225 247 C HA 0.570 5.030 4.460 0.000 0.000 0.323 247 C C -0.277 174.424 174.990 -0.481 0.000 1.164 247 C CA -0.365 58.236 59.018 -0.695 0.000 1.565 247 C CB -0.695 26.300 27.740 -1.241 0.000 2.124 247 C HN 0.940 nan 8.230 nan 0.000 0.461 248 N N 3.539 122.031 118.700 -0.346 0.000 2.591 248 N HA 0.307 5.048 4.740 0.000 0.000 0.263 248 N C 0.472 175.887 175.510 -0.157 0.000 1.308 248 N CA -0.629 52.272 53.050 -0.250 0.000 0.837 248 N CB 1.635 39.993 38.487 -0.215 0.000 1.548 248 N HN 0.601 nan 8.380 nan 0.000 0.493 249 L N 0.772 121.864 121.223 -0.219 0.000 2.265 249 L HA 0.005 4.345 4.340 0.000 0.000 0.215 249 L C -0.009 176.727 176.870 -0.223 0.000 1.117 249 L CA 1.224 55.910 54.840 -0.257 0.000 0.782 249 L CB -0.182 41.678 42.059 -0.332 0.000 0.914 249 L HN 0.460 nan 8.230 nan 0.000 0.441 250 E N -1.641 118.476 120.200 -0.138 0.000 2.356 250 E HA 0.262 4.612 4.350 0.000 0.000 0.275 250 E C -0.910 175.698 176.600 0.013 0.000 0.904 250 E CA -0.592 55.711 56.400 -0.163 0.000 0.757 250 E CB 1.630 31.247 29.700 -0.138 0.000 1.232 250 E HN -0.209 nan 8.360 nan 0.000 0.442 251 T N 1.687 116.317 114.554 0.126 0.000 2.834 251 T HA 0.346 4.696 4.350 0.000 0.000 0.298 251 T C 0.035 174.781 174.700 0.077 0.000 0.966 251 T CA -0.333 61.846 62.100 0.133 0.000 1.141 251 T CB 0.092 69.070 68.868 0.182 0.000 0.905 251 T HN 0.344 nan 8.240 nan 0.000 0.535 252 V N 0.634 120.602 119.914 0.090 0.000 3.167 252 V HA 1.013 5.133 4.120 0.000 0.000 0.310 252 V C 0.873 177.069 176.094 0.170 0.000 1.207 252 V CA -0.371 61.989 62.300 0.101 0.000 1.059 252 V CB 0.955 32.815 31.823 0.063 0.000 1.079 252 V HN 1.045 nan 8.190 nan 0.000 0.446 253 G N 0.758 109.633 108.800 0.125 0.000 2.627 253 G HA2 -0.408 3.552 3.960 0.000 0.000 0.312 253 G HA3 -0.408 3.552 3.960 0.000 0.000 0.312 253 G C 0.546 175.496 174.900 0.084 0.000 1.299 253 G CA 1.387 46.555 45.100 0.113 0.000 0.989 253 G HN 1.393 nan 8.290 nan 0.000 0.547 254 D N -0.407 119.992 120.400 -0.003 0.000 2.265 254 D HA 0.021 4.662 4.640 0.000 0.000 0.208 254 D C 2.345 178.543 176.300 -0.169 0.000 0.977 254 D CA 1.637 55.561 54.000 -0.127 0.000 0.871 254 D CB -0.205 40.438 40.800 -0.261 0.000 0.925 254 D HN 0.356 nan 8.370 nan 0.000 0.485 255 F N 0.258 120.200 119.950 -0.013 0.000 2.325 255 F HA 0.050 4.577 4.527 -0.001 0.000 0.299 255 F C 2.395 178.192 175.800 -0.005 0.000 1.090 255 F CA 0.748 58.737 58.000 -0.018 0.000 1.392 255 F CB -0.045 38.936 39.000 -0.032 0.000 1.053 255 F HN -0.095 nan 8.300 nan 0.000 0.521 256 K N 0.219 120.723 120.400 0.172 0.000 2.128 256 K HA 0.079 4.399 4.320 0.000 0.000 0.202 256 K C 2.211 178.846 176.600 0.059 0.000 1.050 256 K CA 0.889 57.239 56.287 0.106 0.000 0.966 256 K CB -0.116 32.440 32.500 0.094 0.000 0.759 256 K HN 0.121 nan 8.250 nan 0.000 0.454 257 A N 1.284 124.128 122.820 0.040 0.000 1.854 257 A HA -0.019 4.301 4.320 0.000 0.000 0.214 257 A C 0.768 178.352 177.584 0.001 0.000 1.192 257 A CA 1.136 53.184 52.037 0.018 0.000 0.611 257 A CB -0.082 18.927 19.000 0.015 0.000 0.832 257 A HN 0.350 nan 8.150 nan 0.000 0.442 258 N N -0.045 118.642 118.700 -0.022 0.000 2.679 258 N HA 0.125 4.866 4.740 0.000 0.000 0.302 258 N C -0.810 174.672 175.510 -0.046 0.000 1.941 258 N CA -0.207 52.822 53.050 -0.034 0.000 0.875 258 N CB 0.833 39.291 38.487 -0.049 0.000 1.278 258 N HN 0.501 nan 8.380 nan 0.000 0.490 259 K N 1.522 121.916 120.400 -0.010 0.000 2.530 259 K HA -0.011 4.309 4.320 0.000 0.000 0.280 259 K C -0.198 176.400 176.600 -0.003 0.000 1.004 259 K CA 0.361 56.655 56.287 0.012 0.000 1.071 259 K CB 0.792 33.321 32.500 0.047 0.000 0.876 259 K HN 0.203 nan 8.250 nan 0.000 0.487 260 R N 4.280 124.777 120.500 -0.005 0.000 2.598 260 R HA 0.186 4.526 4.340 0.000 0.000 0.279 260 R C -1.792 174.516 176.300 0.012 0.000 0.984 260 R CA -2.157 53.939 56.100 -0.007 0.000 0.999 260 R CB 0.872 31.158 30.300 -0.024 0.000 1.114 260 R HN 0.495 nan 8.270 nan 0.000 0.493 261 P HA -0.212 nan 4.420 nan 0.000 0.217 261 P C 1.005 178.315 177.300 0.018 0.000 1.151 261 P CA 1.569 64.677 63.100 0.014 0.000 0.849 261 P CB 0.131 31.837 31.700 0.010 0.000 0.787 262 T N -5.262 109.302 114.554 0.017 0.000 3.169 262 T HA 0.068 4.418 4.350 0.000 0.000 0.250 262 T C 0.441 175.159 174.700 0.030 0.000 1.111 262 T CA -0.252 61.860 62.100 0.020 0.000 1.010 262 T CB -0.728 68.150 68.868 0.016 0.000 0.984 262 T HN -0.098 nan 8.240 nan 0.000 0.537 263 D N 1.327 121.755 120.400 0.048 0.000 2.362 263 D HA 0.414 5.054 4.640 0.000 0.000 0.242 263 D C -0.634 175.700 176.300 0.056 0.000 1.132 263 D CA -0.307 53.751 54.000 0.096 0.000 0.907 263 D CB 1.035 41.935 40.800 0.168 0.000 1.195 263 D HN 0.188 nan 8.370 nan 0.000 0.429 264 L N 2.564 123.812 121.223 0.042 0.000 2.388 264 L HA 0.325 4.665 4.340 0.000 0.000 0.267 264 L C -1.194 175.597 176.870 -0.133 0.000 0.995 264 L CA -0.431 54.389 54.840 -0.034 0.000 0.864 264 L CB 1.081 43.124 42.059 -0.027 0.000 1.216 264 L HN 0.201 nan 8.230 nan 0.000 0.430 265 I N 4.732 125.197 120.570 -0.175 0.000 2.354 265 I HA 0.447 4.618 4.170 0.000 0.000 0.292 265 I C -0.435 175.461 176.117 -0.368 0.000 0.989 265 I CA -0.562 60.541 61.300 -0.328 0.000 1.188 265 I CB 1.819 39.627 38.000 -0.320 0.000 1.342 265 I HN 0.077 nan 8.210 nan 0.000 0.457 266 V N 5.659 125.330 119.914 -0.404 0.000 2.376 266 V HA 0.275 4.395 4.120 0.000 0.000 0.287 266 V C -0.334 175.573 176.094 -0.312 0.000 1.015 266 V CA -0.780 61.332 62.300 -0.314 0.000 0.834 266 V CB 0.967 32.658 31.823 -0.220 0.000 1.001 266 V HN 0.546 nan 8.190 nan 0.000 0.428 267 H N 4.277 123.265 119.070 -0.136 0.000 3.045 267 H HA 0.478 5.035 4.556 0.001 0.000 0.254 267 H C 0.109 175.351 175.328 -0.142 0.000 1.747 267 H CA 0.130 56.084 56.048 -0.156 0.000 1.444 267 H CB 0.420 30.114 29.762 -0.112 0.000 1.778 267 H HN 0.682 nan 8.280 nan 0.000 0.544 268 Q N 1.299 121.051 119.800 -0.079 0.000 2.495 268 Q HA 0.268 4.608 4.340 0.000 0.000 0.287 268 Q C -1.470 174.453 176.000 -0.128 0.000 1.078 268 Q CA -0.909 54.873 55.803 -0.034 0.000 0.793 268 Q CB 1.269 30.066 28.738 0.098 0.000 1.459 268 Q HN 0.305 nan 8.270 nan 0.000 0.422 269 Y N 0.870 121.180 120.300 0.017 0.000 2.425 269 Y HA 0.075 4.625 4.550 0.001 0.000 0.331 269 Y C 1.734 177.649 175.900 0.025 0.000 1.157 269 Y CA 1.060 59.159 58.100 -0.001 0.000 1.372 269 Y CB 1.154 39.628 38.460 0.024 0.000 1.253 269 Y HN 0.868 nan 8.280 nan 0.000 0.536 270 S N 0.075 115.812 115.700 0.061 0.000 2.387 270 S HA -0.253 4.217 4.470 0.000 0.000 0.230 270 S C 1.320 176.079 174.600 0.264 0.000 1.035 270 S CA 1.885 60.084 58.200 -0.002 0.000 1.014 270 S CB -0.144 62.835 63.200 -0.368 0.000 0.836 270 S HN 0.758 nan 8.310 nan 0.000 0.466 271 D N 1.078 121.629 120.400 0.252 0.000 2.123 271 D HA -0.026 4.614 4.640 0.000 0.000 0.200 271 D C 2.178 178.629 176.300 0.253 0.000 0.976 271 D CA 0.968 55.133 54.000 0.274 0.000 0.831 271 D CB -0.333 40.594 40.800 0.213 0.000 0.974 271 D HN 0.339 nan 8.370 nan 0.000 0.469 272 E N 0.244 120.589 120.200 0.242 0.000 2.077 272 E HA -0.143 4.207 4.350 0.000 0.000 0.193 272 E C 1.985 178.719 176.600 0.223 0.000 0.989 272 E CA 0.315 56.838 56.400 0.205 0.000 0.800 272 E CB -0.359 29.469 29.700 0.213 0.000 0.746 272 E HN 0.263 nan 8.360 nan 0.000 0.452 273 F N 1.126 121.148 119.950 0.119 0.000 2.134 273 F HA -0.159 4.368 4.527 0.001 0.000 0.299 273 F C 2.141 178.013 175.800 0.121 0.000 1.097 273 F CA 1.660 59.720 58.000 0.100 0.000 1.264 273 F CB -0.502 38.547 39.000 0.083 0.000 1.001 273 F HN 0.014 nan 8.300 nan 0.000 0.479 274 A N 0.309 123.255 122.820 0.211 0.000 1.883 274 A HA -0.192 4.128 4.320 0.000 0.000 0.217 274 A C 2.238 179.760 177.584 -0.105 0.000 1.186 274 A CA 1.817 53.886 52.037 0.053 0.000 0.624 274 A CB -0.909 18.234 19.000 0.239 0.000 0.822 274 A HN 0.477 nan 8.150 nan 0.000 0.444 275 E N -0.151 120.060 120.200 0.017 0.000 2.023 275 E HA -0.237 4.114 4.350 0.000 0.000 0.196 275 E C 2.248 178.812 176.600 -0.060 0.000 1.003 275 E CA 1.641 58.051 56.400 0.017 0.000 0.809 275 E CB -0.389 29.368 29.700 0.096 0.000 0.755 275 E HN 0.748 nan 8.360 nan 0.000 0.449 276 Q N 0.185 119.945 119.800 -0.067 0.000 2.226 276 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 276 Q C 2.379 178.269 176.000 -0.184 0.000 0.975 276 Q CA 0.555 56.300 55.803 -0.096 0.000 0.866 276 Q CB -0.023 28.679 28.738 -0.060 0.000 0.915 276 Q HN 0.295 nan 8.270 nan 0.000 0.440 277 L N 0.049 121.093 121.223 -0.298 0.000 2.072 277 L HA -0.145 4.196 4.340 0.000 0.000 0.205 277 L C 2.215 178.945 176.870 -0.234 0.000 1.079 277 L CA 0.712 55.362 54.840 -0.317 0.000 0.752 277 L CB -0.128 41.679 42.059 -0.419 0.000 0.906 277 L HN 0.090 nan 8.230 nan 0.000 0.436 278 V N 0.236 120.017 119.914 -0.222 0.000 2.255 278 V HA -0.331 3.789 4.120 0.000 0.000 0.247 278 V C 2.337 178.349 176.094 -0.135 0.000 1.051 278 V CA 2.068 64.254 62.300 -0.189 0.000 1.018 278 V CB -0.593 31.023 31.823 -0.345 0.000 0.641 278 V HN 0.482 nan 8.190 nan 0.000 0.445 279 E N -0.278 119.866 120.200 -0.095 0.000 2.048 279 E HA -0.266 4.084 4.350 0.000 0.000 0.202 279 E C 2.338 178.872 176.600 -0.111 0.000 1.021 279 E CA 1.538 57.903 56.400 -0.058 0.000 0.825 279 E CB -0.247 29.433 29.700 -0.033 0.000 0.756 279 E HN 0.519 nan 8.360 nan 0.000 0.454 280 E N 0.430 120.544 120.200 -0.144 0.000 2.209 280 E HA -0.168 4.182 4.350 0.000 0.000 0.196 280 E C 2.083 178.526 176.600 -0.263 0.000 0.993 280 E CA 0.760 57.060 56.400 -0.167 0.000 0.819 280 E CB -0.092 29.514 29.700 -0.157 0.000 0.745 280 E HN 0.337 nan 8.360 nan 0.000 0.477 281 L N -0.702 120.278 121.223 -0.404 0.000 2.478 281 L HA 0.026 4.366 4.340 0.000 0.000 0.223 281 L C 1.388 177.829 176.870 -0.715 0.000 1.140 281 L CA 0.571 54.955 54.840 -0.760 0.000 0.842 281 L CB -0.143 41.140 42.059 -1.293 0.000 0.953 281 L HN 0.237 nan 8.230 nan 0.000 0.452 282 G N -1.330 107.277 108.800 -0.323 0.000 2.143 282 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 282 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 282 G C 0.003 175.008 174.900 0.175 0.000 0.991 282 G CA -0.098 44.957 45.100 -0.075 0.000 0.689 282 G HN 0.353 nan 8.290 nan 0.000 0.522 283 W N 0.875 122.167 121.300 -0.013 0.000 3.151 283 W HA 0.437 5.098 4.660 0.001 0.000 0.424 283 W C 1.473 178.038 176.519 0.076 0.000 1.012 283 W CA -0.362 56.993 57.345 0.017 0.000 2.018 283 W CB -0.453 29.004 29.460 -0.006 0.000 1.087 283 W HN 0.390 nan 8.180 nan 0.000 0.740 284 Q N 0.692 120.645 119.800 0.255 0.000 2.002 284 Q HA -0.223 4.118 4.340 0.000 0.000 0.204 284 Q C 2.063 178.202 176.000 0.232 0.000 0.988 284 Q CA 1.935 57.879 55.803 0.235 0.000 0.843 284 Q CB -0.346 28.481 28.738 0.148 0.000 0.908 284 Q HN 0.085 nan 8.270 nan 0.000 0.420 285 E N 0.980 121.278 120.200 0.164 0.000 2.026 285 E HA -0.221 4.129 4.350 0.000 0.000 0.206 285 E C 1.806 178.467 176.600 0.101 0.000 1.028 285 E CA 1.672 58.137 56.400 0.108 0.000 0.845 285 E CB -0.624 29.123 29.700 0.079 0.000 0.772 285 E HN 0.382 nan 8.360 nan 0.000 0.462 286 D N -0.050 120.413 120.400 0.104 0.000 2.149 286 D HA -0.177 4.463 4.640 0.000 0.000 0.194 286 D C 1.734 178.107 176.300 0.122 0.000 1.001 286 D CA 0.781 54.820 54.000 0.064 0.000 0.849 286 D CB -0.482 40.313 40.800 -0.007 0.000 0.939 286 D HN 0.111 nan 8.370 nan 0.000 0.449 287 F N 1.648 121.627 119.950 0.048 0.000 2.146 287 F HA -0.102 4.425 4.527 0.001 0.000 0.298 287 F C 2.107 177.908 175.800 0.003 0.000 1.096 287 F CA 1.052 59.085 58.000 0.054 0.000 1.275 287 F CB 0.022 39.094 39.000 0.120 0.000 1.008 287 F HN -0.179 nan 8.300 nan 0.000 0.480 288 E N 0.733 120.930 120.200 -0.004 0.000 2.058 288 E HA -0.229 4.121 4.350 0.000 0.000 0.194 288 E C 2.134 178.629 176.600 -0.175 0.000 0.997 288 E CA 1.465 57.796 56.400 -0.114 0.000 0.801 288 E CB -0.419 29.277 29.700 -0.007 0.000 0.746 288 E HN 0.481 nan 8.360 nan 0.000 0.450 289 K N 0.577 120.912 120.400 -0.108 0.000 2.009 289 K HA -0.084 4.237 4.320 0.000 0.000 0.210 289 K C 2.356 178.850 176.600 -0.177 0.000 1.049 289 K CA 1.212 57.433 56.287 -0.111 0.000 0.929 289 K CB -0.280 32.184 32.500 -0.061 0.000 0.714 289 K HN 0.095 nan 8.250 nan 0.000 0.440 290 I N 1.307 121.754 120.570 -0.204 0.000 2.335 290 I HA -0.285 3.886 4.170 0.000 0.000 0.251 290 I C 2.118 177.928 176.117 -0.510 0.000 1.129 290 I CA 1.169 62.311 61.300 -0.264 0.000 1.402 290 I CB -0.285 37.613 38.000 -0.170 0.000 1.069 290 I HN 0.158 nan 8.210 nan 0.000 0.424 291 L N -0.275 120.575 121.223 -0.621 0.000 2.095 291 L HA -0.124 4.217 4.340 0.000 0.000 0.204 291 L C 2.596 179.202 176.870 -0.441 0.000 1.080 291 L CA 1.343 55.751 54.840 -0.720 0.000 0.759 291 L CB -0.933 40.735 42.059 -0.651 0.000 0.914 291 L HN 0.212 nan 8.230 nan 0.000 0.439 292 T N 0.243 114.623 114.554 -0.290 0.000 2.777 292 T HA -0.106 4.244 4.350 0.000 0.000 0.266 292 T C 1.965 176.569 174.700 -0.159 0.000 1.040 292 T CA 1.146 63.137 62.100 -0.182 0.000 1.141 292 T CB -0.247 68.544 68.868 -0.127 0.000 0.868 292 T HN 0.396 nan 8.240 nan 0.000 0.444 293 A N 0.312 123.031 122.820 -0.169 0.000 2.186 293 A HA 0.004 4.324 4.320 0.000 0.000 0.219 293 A C 1.277 178.795 177.584 -0.110 0.000 1.159 293 A CA 1.170 53.134 52.037 -0.121 0.000 0.680 293 A CB -0.256 18.679 19.000 -0.108 0.000 0.787 293 A HN 0.447 nan 8.150 nan 0.000 0.467 294 Q N 0.000 119.700 119.800 -0.167 0.000 2.315 294 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 294 Q CA 0.000 55.743 55.803 -0.100 0.000 1.022 294 Q CB 0.000 28.687 28.738 -0.084 0.000 1.108 294 Q HN 0.000 nan 8.270 nan 0.000 0.481