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 3kl0_1_B DATA FIRST_RESID 3 DATA SEQUENCE SDVTVNVSAE KQVIRGFGGM NHPAWAGDLT AAQRETAFGN GQNQLGFSIL DATA SEQUENCE RIHVDENRNN WYKEVETAKS AVKHGAIVFA SPWNPPSDMV ETFNRNGDTS DATA SEQUENCE AKRLKYNKYA AYAQHLNDFV TFMKNNGVNL YAISVQNEPD YAHEWTWWTP DATA SEQUENCE QEILRFMREN AGSINARVIA PESFQYLKNL SDPILNDPQA LANMDILGTH DATA SEQUENCE LYGTQVSQFP YPLFKQKGAG KDLWMTEVYY PNSDTNSADR WPEALDVSQH DATA SEQUENCE IHNAMVEGDF QAYVWWYIRR SYGPMKEDGT ISKRGYNMAH FSKFVRPGYV DATA SEQUENCE RIDATKNPNA NVYVSAYKGD NKVVIVAINK SNTGVNQNFV LQNGSASNVS DATA SEQUENCE RWITSSSSNL QPGTNLTVSG NHFWAHLPAQ SVTTFVVNRL EHHH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.485 174.600 -0.191 0.000 1.055 3 S CA 0.000 58.135 58.200 -0.109 0.000 1.107 3 S CB 0.000 63.142 63.200 -0.096 0.000 0.593 4 D N 1.750 122.013 120.400 -0.228 0.000 2.362 4 D HA 0.276 4.916 4.640 -0.000 0.000 0.242 4 D C 0.227 176.323 176.300 -0.340 0.000 1.132 4 D CA -0.013 53.774 54.000 -0.355 0.000 0.907 4 D CB 1.096 41.700 40.800 -0.327 0.000 1.195 4 D HN 0.298 nan 8.370 nan 0.000 0.429 5 V N 1.814 121.443 119.914 -0.476 0.000 2.432 5 V HA 0.219 4.339 4.120 -0.000 0.000 0.275 5 V C 0.444 176.392 176.094 -0.245 0.000 1.043 5 V CA -0.167 61.921 62.300 -0.353 0.000 0.925 5 V CB 1.423 32.955 31.823 -0.484 0.000 0.985 5 V HN 0.470 nan 8.190 nan 0.000 0.466 6 T N 4.984 119.454 114.554 -0.139 0.000 2.771 6 T HA 0.523 4.872 4.350 -0.000 0.000 0.281 6 T C -0.333 174.347 174.700 -0.034 0.000 0.982 6 T CA -0.318 61.729 62.100 -0.088 0.000 0.978 6 T CB 1.462 70.285 68.868 -0.075 0.000 0.930 6 T HN 0.337 nan 8.240 nan 0.000 0.447 7 V N 4.473 124.383 119.914 -0.007 0.000 2.357 7 V HA 0.416 4.536 4.120 -0.000 0.000 0.284 7 V C -0.001 176.103 176.094 0.016 0.000 1.018 7 V CA -0.980 61.334 62.300 0.022 0.000 0.841 7 V CB 1.383 33.240 31.823 0.057 0.000 0.991 7 V HN 0.749 nan 8.190 nan 0.000 0.437 8 N N 4.405 123.112 118.700 0.011 0.000 2.609 8 N HA 0.221 4.961 4.740 -0.000 0.000 0.234 8 N C 0.700 176.220 175.510 0.016 0.000 1.001 8 N CA -0.196 52.860 53.050 0.010 0.000 0.926 8 N CB 1.708 40.198 38.487 0.004 0.000 1.130 8 N HN 0.330 nan 8.380 nan 0.000 0.510 9 V N 2.111 122.039 119.914 0.023 0.000 2.568 9 V HA -0.206 3.913 4.120 -0.000 0.000 0.253 9 V C 1.949 178.056 176.094 0.022 0.000 1.072 9 V CA 2.294 64.610 62.300 0.027 0.000 1.084 9 V CB -0.581 31.261 31.823 0.031 0.000 0.676 9 V HN 0.805 nan 8.190 nan 0.000 0.469 10 S N -0.258 115.453 115.700 0.018 0.000 2.575 10 S HA 0.357 4.827 4.470 -0.000 0.000 0.215 10 S C 0.981 175.590 174.600 0.015 0.000 0.966 10 S CA 0.330 58.540 58.200 0.017 0.000 0.911 10 S CB 0.151 63.359 63.200 0.014 0.000 0.780 10 S HN 0.492 nan 8.310 nan 0.000 0.514 11 A N 1.843 124.671 122.820 0.014 0.000 2.736 11 A HA 0.472 4.792 4.320 -0.000 0.000 0.335 11 A C -0.049 177.545 177.584 0.016 0.000 1.446 11 A CA -0.647 51.397 52.037 0.013 0.000 1.028 11 A CB -0.055 18.950 19.000 0.008 0.000 1.154 11 A HN 0.522 nan 8.150 nan 0.000 0.507 12 E N 1.942 122.156 120.200 0.023 0.000 2.313 12 E HA 0.256 4.606 4.350 -0.000 0.000 0.276 12 E C 0.087 176.709 176.600 0.036 0.000 1.031 12 E CA -0.399 56.021 56.400 0.033 0.000 0.857 12 E CB 1.219 30.943 29.700 0.039 0.000 1.040 12 E HN 0.469 nan 8.360 nan 0.000 0.408 13 K N 1.465 121.892 120.400 0.046 0.000 2.989 13 K HA 0.139 4.458 4.320 -0.000 0.000 0.260 13 K C 0.240 176.887 176.600 0.078 0.000 0.982 13 K CA -0.426 55.892 56.287 0.052 0.000 1.553 13 K CB -0.330 32.194 32.500 0.041 0.000 3.152 13 K HN 0.508 nan 8.250 nan 0.000 0.970 14 Q N 1.835 121.694 119.800 0.098 0.000 2.299 14 Q HA 0.213 4.553 4.340 -0.000 0.000 0.246 14 Q C -0.337 175.750 176.000 0.145 0.000 0.935 14 Q CA -0.314 55.560 55.803 0.118 0.000 0.887 14 Q CB 0.911 29.720 28.738 0.119 0.000 1.223 14 Q HN 0.125 nan 8.270 nan 0.000 0.439 15 V N 3.842 123.838 119.914 0.136 0.000 2.572 15 V HA 0.072 4.192 4.120 -0.000 0.000 0.291 15 V C 0.559 176.727 176.094 0.123 0.000 1.039 15 V CA -0.417 61.970 62.300 0.145 0.000 1.055 15 V CB 0.534 32.436 31.823 0.131 0.000 0.969 15 V HN 0.671 nan 8.190 nan 0.000 0.482 16 I N 6.655 127.302 120.570 0.128 0.000 2.371 16 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 16 I C 1.216 177.284 176.117 -0.081 0.000 1.028 16 I CA -0.031 61.271 61.300 0.004 0.000 1.345 16 I CB 1.228 39.266 38.000 0.062 0.000 1.407 16 I HN 0.643 nan 8.210 nan 0.000 0.501 17 R N 3.838 124.187 120.500 -0.252 0.000 2.156 17 R HA 0.333 4.673 4.340 -0.000 0.000 0.207 17 R C 0.909 176.953 176.300 -0.426 0.000 1.040 17 R CA 0.459 56.373 56.100 -0.311 0.000 1.013 17 R CB 0.164 30.198 30.300 -0.444 0.000 0.931 17 R HN 0.916 nan 8.270 nan 0.000 0.465 18 G N -0.339 108.084 108.800 -0.628 0.000 2.302 18 G HA2 0.155 4.115 3.960 -0.000 0.000 0.264 18 G HA3 0.155 4.115 3.960 -0.000 0.000 0.264 18 G C -1.625 172.694 174.900 -0.968 0.000 1.335 18 G CA -0.982 43.757 45.100 -0.601 0.000 0.982 18 G HN 0.012 nan 8.290 nan 0.000 0.473 19 F N -0.076 119.748 119.950 -0.210 0.000 2.591 19 F HA 0.804 5.331 4.527 -0.000 0.000 0.309 19 F C 0.764 176.341 175.800 -0.371 0.000 1.098 19 F CA 0.469 58.334 58.000 -0.226 0.000 0.937 19 F CB 2.286 41.195 39.000 -0.152 0.000 1.250 19 F HN 1.330 nan 8.300 nan 0.000 0.447 20 G N 0.199 108.762 108.800 -0.396 0.000 2.474 20 G HA2 0.624 4.583 3.960 -0.000 0.000 0.234 20 G HA3 0.624 4.583 3.960 -0.000 0.000 0.234 20 G C -1.122 173.468 174.900 -0.518 0.000 1.204 20 G CA -0.002 44.622 45.100 -0.794 0.000 0.939 20 G HN 1.150 nan 8.290 nan 0.000 0.491 21 G N -1.411 107.337 108.800 -0.086 0.000 2.548 21 G HA2 0.626 4.585 3.960 -0.000 0.000 0.301 21 G HA3 0.626 4.585 3.960 -0.000 0.000 0.301 21 G C -1.399 173.620 174.900 0.198 0.000 1.349 21 G CA -0.218 44.981 45.100 0.166 0.000 0.792 21 G HN 0.952 nan 8.290 nan 0.000 0.481 22 M N 0.778 120.501 119.600 0.204 0.000 2.277 22 M HA 0.612 5.092 4.480 -0.000 0.000 0.350 22 M C -0.467 175.899 176.300 0.110 0.000 1.180 22 M CA -0.750 54.615 55.300 0.109 0.000 1.103 22 M CB 1.295 33.898 32.600 0.005 0.000 1.577 22 M HN 0.536 nan 8.290 nan 0.000 0.459 23 N N 1.763 120.509 118.700 0.077 0.000 2.362 23 N HA 0.356 5.096 4.740 -0.000 0.000 0.298 23 N C -1.886 173.633 175.510 0.015 0.000 1.048 23 N CA -0.225 52.858 53.050 0.056 0.000 0.858 23 N CB 0.717 39.250 38.487 0.076 0.000 1.218 23 N HN 0.623 nan 8.380 nan 0.000 0.488 24 H N 4.284 123.276 119.070 -0.130 0.000 3.021 24 H HA 0.320 4.876 4.556 -0.000 0.000 0.293 24 H C -2.249 172.962 175.328 -0.195 0.000 1.244 24 H CA -1.633 54.295 56.048 -0.199 0.000 1.596 24 H CB 1.628 31.227 29.762 -0.273 0.000 1.720 24 H HN 0.504 nan 8.280 nan 0.000 0.537 25 P HA -0.096 nan 4.420 nan 0.000 0.215 25 P C 1.315 178.647 177.300 0.054 0.000 1.153 25 P CA 1.980 65.081 63.100 0.000 0.000 0.853 25 P CB 0.339 32.018 31.700 -0.034 0.000 0.788 26 A N -1.533 121.364 122.820 0.128 0.000 1.898 26 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 26 A C 1.934 179.656 177.584 0.230 0.000 1.181 26 A CA 1.309 53.438 52.037 0.154 0.000 0.620 26 A CB -1.688 17.394 19.000 0.137 0.000 0.819 26 A HN 0.185 nan 8.150 nan 0.000 0.442 27 W N -1.217 119.994 121.300 -0.147 0.000 2.494 27 W HA 0.360 5.019 4.660 -0.000 0.000 0.286 27 W C 2.442 178.735 176.519 -0.377 0.000 1.218 27 W CA 0.628 57.749 57.345 -0.374 0.000 1.313 27 W CB -0.620 28.384 29.460 -0.759 0.000 1.105 27 W HN 0.396 nan 8.180 nan 0.000 0.561 28 A N -0.995 121.668 122.820 -0.262 0.000 2.192 28 A HA 0.548 4.868 4.320 -0.000 0.000 0.208 28 A C 1.026 178.456 177.584 -0.257 0.000 1.220 28 A CA 0.815 52.554 52.037 -0.495 0.000 0.900 28 A CB -0.366 17.966 19.000 -1.113 0.000 0.937 28 A HN 0.409 nan 8.150 nan 0.000 0.487 29 G N 0.309 109.026 108.800 -0.139 0.000 3.190 29 G HA2 0.035 3.995 3.960 -0.000 0.000 0.686 29 G HA3 0.035 3.995 3.960 -0.000 0.000 0.686 29 G C -0.801 174.048 174.900 -0.086 0.000 1.033 29 G CA -0.135 44.913 45.100 -0.087 0.000 0.797 29 G HN 0.435 nan 8.290 nan 0.000 0.567 30 D N 0.636 121.009 120.400 -0.045 0.000 2.419 30 D HA 0.255 4.895 4.640 -0.000 0.000 0.236 30 D C 1.597 177.878 176.300 -0.031 0.000 1.165 30 D CA -0.113 53.870 54.000 -0.029 0.000 0.882 30 D CB 0.440 41.235 40.800 -0.007 0.000 1.201 30 D HN 0.529 nan 8.370 nan 0.000 0.443 31 L N 2.127 123.341 121.223 -0.016 0.000 2.514 31 L HA 0.059 4.399 4.340 -0.000 0.000 0.280 31 L C 1.328 178.195 176.870 -0.005 0.000 1.223 31 L CA -0.036 54.793 54.840 -0.019 0.000 0.864 31 L CB 0.071 42.132 42.059 0.005 0.000 1.118 31 L HN 0.540 nan 8.230 nan 0.000 0.494 32 T N -0.375 114.166 114.554 -0.021 0.000 2.788 32 T HA 0.364 4.714 4.350 -0.000 0.000 0.280 32 T C 1.221 175.923 174.700 0.003 0.000 0.984 32 T CA -0.209 61.886 62.100 -0.008 0.000 0.972 32 T CB 1.447 70.303 68.868 -0.020 0.000 1.039 32 T HN 0.630 nan 8.240 nan 0.000 0.530 33 A N 0.902 123.730 122.820 0.013 0.000 1.892 33 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 33 A C 2.661 180.252 177.584 0.011 0.000 1.188 33 A CA 2.183 54.235 52.037 0.025 0.000 0.631 33 A CB -1.631 17.384 19.000 0.024 0.000 0.822 33 A HN 1.278 nan 8.150 nan 0.000 0.447 34 A N -1.044 121.769 122.820 -0.013 0.000 1.930 34 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 34 A C 2.099 179.641 177.584 -0.071 0.000 1.175 34 A CA 1.598 53.614 52.037 -0.034 0.000 0.627 34 A CB -0.497 18.480 19.000 -0.039 0.000 0.815 34 A HN 0.662 nan 8.150 nan 0.000 0.443 35 Q N -0.664 119.088 119.800 -0.080 0.000 2.167 35 Q HA -0.121 4.218 4.340 -0.000 0.000 0.202 35 Q C 2.273 178.159 176.000 -0.189 0.000 0.970 35 Q CA 1.320 57.041 55.803 -0.138 0.000 0.855 35 Q CB -0.131 28.536 28.738 -0.118 0.000 0.911 35 Q HN 0.628 nan 8.270 nan 0.000 0.438 36 R N 0.481 120.927 120.500 -0.089 0.000 2.091 36 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 36 R C 2.093 178.329 176.300 -0.106 0.000 1.136 36 R CA 1.185 57.267 56.100 -0.030 0.000 0.959 36 R CB -0.085 30.327 30.300 0.187 0.000 0.856 36 R HN 0.227 nan 8.270 nan 0.000 0.437 37 E N 0.061 120.220 120.200 -0.068 0.000 2.077 37 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 37 E C 2.049 178.477 176.600 -0.286 0.000 0.989 37 E CA 1.564 57.886 56.400 -0.130 0.000 0.800 37 E CB -0.389 29.298 29.700 -0.021 0.000 0.746 37 E HN 0.308 nan 8.360 nan 0.000 0.452 38 T N 1.276 115.662 114.554 -0.281 0.000 2.788 38 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 38 T C 1.902 176.290 174.700 -0.520 0.000 1.044 38 T CA 1.434 63.328 62.100 -0.342 0.000 1.139 38 T CB -0.115 68.576 68.868 -0.294 0.000 0.867 38 T HN 0.282 nan 8.240 nan 0.000 0.454 39 A N 0.608 123.029 122.820 -0.665 0.000 1.874 39 A HA 0.170 4.489 4.320 -0.000 0.000 0.214 39 A C 1.679 178.689 177.584 -0.957 0.000 1.189 39 A CA 1.031 52.465 52.037 -1.006 0.000 0.615 39 A CB -0.492 17.744 19.000 -1.275 0.000 0.830 39 A HN 0.493 nan 8.150 nan 0.000 0.443 40 F N -0.024 119.723 119.950 -0.338 0.000 2.678 40 F HA 0.307 4.834 4.527 -0.000 0.000 0.291 40 F C 1.687 177.172 175.800 -0.524 0.000 1.123 40 F CA -0.542 57.261 58.000 -0.328 0.000 1.395 40 F CB -0.797 38.082 39.000 -0.202 0.000 1.121 40 F HN 0.174 nan 8.300 nan 0.000 0.592 41 G N 0.266 108.707 108.800 -0.600 0.000 2.594 41 G HA2 0.066 4.026 3.960 -0.000 0.000 0.243 41 G HA3 0.066 4.026 3.960 -0.000 0.000 0.243 41 G C 0.132 174.900 174.900 -0.219 0.000 1.229 41 G CA -0.130 44.746 45.100 -0.373 0.000 0.843 41 G HN 0.185 nan 8.290 nan 0.000 0.578 42 N N -0.133 118.488 118.700 -0.133 0.000 2.416 42 N HA 0.220 4.960 4.740 -0.000 0.000 0.267 42 N C 0.856 176.264 175.510 -0.170 0.000 1.294 42 N CA 0.138 53.082 53.050 -0.177 0.000 0.891 42 N CB 0.319 38.710 38.487 -0.161 0.000 1.238 42 N HN 0.604 nan 8.380 nan 0.000 0.508 43 G N -0.812 107.908 108.800 -0.133 0.000 2.525 43 G HA2 0.125 4.085 3.960 -0.000 0.000 0.287 43 G HA3 0.125 4.085 3.960 -0.000 0.000 0.287 43 G C -0.289 174.538 174.900 -0.121 0.000 1.350 43 G CA -0.382 44.657 45.100 -0.102 0.000 1.039 43 G HN 0.223 nan 8.290 nan 0.000 0.513 44 Q N 0.562 120.317 119.800 -0.074 0.000 2.283 44 Q HA -0.054 4.286 4.340 -0.000 0.000 0.301 44 Q C 0.068 176.029 176.000 -0.065 0.000 1.063 44 Q CA 0.546 56.317 55.803 -0.054 0.000 0.952 44 Q CB 0.262 28.992 28.738 -0.013 0.000 1.166 44 Q HN 0.637 nan 8.270 nan 0.000 0.381 45 N N 1.695 120.365 118.700 -0.051 0.000 2.782 45 N HA -0.191 4.549 4.740 -0.000 0.000 0.251 45 N C -1.005 174.419 175.510 -0.144 0.000 1.101 45 N CA 1.009 54.028 53.050 -0.051 0.000 0.764 45 N CB -0.737 37.730 38.487 -0.034 0.000 1.122 45 N HN 0.607 nan 8.380 nan 0.000 0.561 46 Q N -0.366 119.318 119.800 -0.194 0.000 2.394 46 Q HA 0.484 4.824 4.340 -0.000 0.000 0.273 46 Q C 1.107 176.889 176.000 -0.363 0.000 1.089 46 Q CA -0.768 54.863 55.803 -0.286 0.000 0.812 46 Q CB 1.630 30.214 28.738 -0.255 0.000 1.353 46 Q HN 0.050 nan 8.270 nan 0.000 0.438 47 L N 0.657 121.578 121.223 -0.503 0.000 2.313 47 L HA 0.087 4.426 4.340 -0.000 0.000 0.214 47 L C 1.113 177.730 176.870 -0.423 0.000 1.119 47 L CA 0.844 55.317 54.840 -0.612 0.000 0.809 47 L CB -0.122 41.230 42.059 -1.178 0.000 0.933 47 L HN 1.109 nan 8.230 nan 0.000 0.449 48 G N -0.071 108.532 108.800 -0.328 0.000 2.225 48 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 48 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 48 G C 0.119 175.083 174.900 0.106 0.000 1.024 48 G CA -0.369 44.645 45.100 -0.143 0.000 0.784 48 G HN 0.065 nan 8.290 nan 0.000 0.507 49 F N 1.149 121.071 119.950 -0.046 0.000 2.578 49 F HA 0.334 4.861 4.527 -0.000 0.000 0.376 49 F C 1.730 177.638 175.800 0.179 0.000 1.085 49 F CA -0.312 57.740 58.000 0.087 0.000 1.260 49 F CB 1.145 40.206 39.000 0.102 0.000 1.095 49 F HN 0.250 nan 8.300 nan 0.000 0.573 50 S N 1.858 117.731 115.700 0.290 0.000 2.559 50 S HA 0.423 4.893 4.470 -0.000 0.000 0.226 50 S C 0.133 174.755 174.600 0.037 0.000 1.000 50 S CA -0.163 58.115 58.200 0.131 0.000 0.948 50 S CB -0.003 63.226 63.200 0.048 0.000 0.870 50 S HN 0.399 nan 8.310 nan 0.000 0.497 51 I N 1.852 122.460 120.570 0.064 0.000 2.533 51 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 51 I C -1.514 174.698 176.117 0.158 0.000 1.056 51 I CA -1.032 60.289 61.300 0.034 0.000 1.057 51 I CB 2.319 40.263 38.000 -0.093 0.000 1.240 51 I HN 0.090 nan 8.210 nan 0.000 0.423 52 L N 6.707 128.009 121.223 0.133 0.000 2.341 52 L HA 0.596 4.936 4.340 -0.000 0.000 0.278 52 L C -0.597 176.264 176.870 -0.016 0.000 1.005 52 L CA -0.198 54.717 54.840 0.125 0.000 0.818 52 L CB 1.585 43.642 42.059 -0.003 0.000 1.259 52 L HN 0.600 nan 8.230 nan 0.000 0.418 53 R N 5.807 126.222 120.500 -0.142 0.000 2.460 53 R HA 0.769 5.109 4.340 -0.000 0.000 0.303 53 R C -0.909 175.246 176.300 -0.241 0.000 0.968 53 R CA -0.623 55.144 56.100 -0.555 0.000 0.889 53 R CB 1.104 31.016 30.300 -0.647 0.000 1.123 53 R HN 0.866 nan 8.270 nan 0.000 0.455 54 I N -0.057 120.361 120.570 -0.252 0.000 3.206 54 I HA 0.493 4.663 4.170 -0.000 0.000 0.313 54 I C -0.701 175.346 176.117 -0.117 0.000 1.103 54 I CA -1.172 60.051 61.300 -0.128 0.000 0.985 54 I CB 2.096 40.052 38.000 -0.073 0.000 1.240 54 I HN 0.669 nan 8.210 nan 0.000 0.464 55 H N 1.831 120.715 119.070 -0.310 0.000 2.502 55 H HA 0.567 5.122 4.556 -0.000 0.000 0.338 55 H C -1.443 173.616 175.328 -0.449 0.000 1.155 55 H CA -0.907 54.952 56.048 -0.314 0.000 1.237 55 H CB 1.892 31.287 29.762 -0.612 0.000 1.534 55 H HN 0.485 nan 8.280 nan 0.000 0.523 56 V N 4.086 123.614 119.914 -0.642 0.000 2.320 56 V HA 0.005 4.125 4.120 -0.000 0.000 0.265 56 V C 0.786 176.695 176.094 -0.309 0.000 1.048 56 V CA -0.518 61.202 62.300 -0.965 0.000 0.865 56 V CB 0.352 31.631 31.823 -0.907 0.000 1.043 56 V HN 0.787 nan 8.190 nan 0.000 0.474 57 D N 3.903 124.151 120.400 -0.253 0.000 2.414 57 D HA 0.005 4.645 4.640 -0.000 0.000 0.242 57 D C 1.362 177.908 176.300 0.411 0.000 1.129 57 D CA -0.058 54.035 54.000 0.154 0.000 0.885 57 D CB 1.309 42.205 40.800 0.160 0.000 1.198 57 D HN 0.802 nan 8.370 nan 0.000 0.437 58 E N 2.330 122.724 120.200 0.323 0.000 2.204 58 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 58 E C 0.336 177.047 176.600 0.186 0.000 0.990 58 E CA 0.448 57.016 56.400 0.279 0.000 0.821 58 E CB 0.045 29.861 29.700 0.194 0.000 0.750 58 E HN 0.148 nan 8.360 nan 0.000 0.477 59 N N 1.227 119.985 118.700 0.098 0.000 2.485 59 N HA 0.036 4.776 4.740 -0.000 0.000 0.243 59 N C 0.658 175.949 175.510 -0.365 0.000 0.987 59 N CA -0.584 52.423 53.050 -0.070 0.000 0.940 59 N CB 0.953 39.423 38.487 -0.028 0.000 1.122 59 N HN 0.227 nan 8.380 nan 0.000 0.509 60 R N 2.691 122.765 120.500 -0.710 0.000 2.249 60 R HA -0.049 4.290 4.340 -0.000 0.000 0.230 60 R C 0.209 175.883 176.300 -1.044 0.000 1.121 60 R CA 1.081 56.116 56.100 -1.775 0.000 0.997 60 R CB -0.212 29.054 30.300 -1.723 0.000 0.867 60 R HN 0.315 nan 8.270 nan 0.000 0.465 61 N N 0.721 119.138 118.700 -0.473 0.000 2.512 61 N HA -0.067 4.673 4.740 -0.000 0.000 0.183 61 N C 0.320 175.835 175.510 0.008 0.000 1.073 61 N CA 0.708 53.652 53.050 -0.177 0.000 0.911 61 N CB -0.081 38.357 38.487 -0.082 0.000 0.964 61 N HN 0.398 nan 8.380 nan 0.000 0.447 62 N N -0.675 117.951 118.700 -0.122 0.000 2.299 62 N HA 0.010 4.750 4.740 -0.000 0.000 0.187 62 N C 1.113 176.550 175.510 -0.122 0.000 1.099 62 N CA -0.056 52.944 53.050 -0.084 0.000 0.867 62 N CB -0.017 38.444 38.487 -0.042 0.000 0.974 62 N HN 0.248 nan 8.380 nan 0.000 0.477 63 W N 1.680 122.816 121.300 -0.273 0.000 2.350 63 W HA -0.158 4.502 4.660 -0.000 0.000 0.289 63 W C 1.945 178.320 176.519 -0.240 0.000 1.215 63 W CA 0.458 57.565 57.345 -0.397 0.000 1.236 63 W CB -1.416 27.497 29.460 -0.911 0.000 1.130 63 W HN 0.284 nan 8.180 nan 0.000 0.541 64 Y N 0.814 121.191 120.300 0.128 0.000 2.365 64 Y HA -0.155 4.395 4.550 -0.000 0.000 0.287 64 Y C 1.883 177.907 175.900 0.207 0.000 1.162 64 Y CA 1.576 59.889 58.100 0.356 0.000 1.260 64 Y CB -1.273 37.358 38.460 0.287 0.000 0.976 64 Y HN -0.104 nan 8.280 nan 0.000 0.548 65 K N 0.237 120.234 120.400 -0.671 0.000 2.360 65 K HA -0.117 4.203 4.320 -0.000 0.000 0.201 65 K C 1.472 177.998 176.600 -0.124 0.000 1.046 65 K CA 1.218 57.229 56.287 -0.459 0.000 0.945 65 K CB -0.020 32.191 32.500 -0.481 0.000 0.750 65 K HN 0.389 nan 8.250 nan 0.000 0.464 66 E N 0.193 120.369 120.200 -0.040 0.000 2.442 66 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 66 E C 1.915 178.539 176.600 0.039 0.000 1.030 66 E CA 0.364 56.766 56.400 0.003 0.000 0.869 66 E CB 0.115 29.833 29.700 0.030 0.000 0.857 66 E HN 0.043 nan 8.360 nan 0.000 0.505 67 V N 1.765 121.728 119.914 0.081 0.000 2.270 67 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 67 V C 2.261 178.375 176.094 0.034 0.000 1.043 67 V CA 1.562 63.900 62.300 0.063 0.000 1.014 67 V CB -0.266 31.616 31.823 0.098 0.000 0.645 67 V HN 0.135 nan 8.190 nan 0.000 0.447 68 E N 0.203 120.433 120.200 0.051 0.000 2.051 68 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 68 E C 2.346 178.975 176.600 0.049 0.000 0.991 68 E CA 1.932 58.359 56.400 0.046 0.000 0.799 68 E CB -0.702 29.032 29.700 0.057 0.000 0.748 68 E HN 0.562 nan 8.360 nan 0.000 0.449 69 T N 1.153 115.743 114.554 0.059 0.000 2.777 69 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 69 T C 1.894 176.612 174.700 0.030 0.000 1.040 69 T CA 1.440 63.597 62.100 0.095 0.000 1.141 69 T CB -0.191 68.748 68.868 0.118 0.000 0.868 69 T HN 0.277 nan 8.240 nan 0.000 0.444 70 A N 1.780 124.594 122.820 -0.009 0.000 1.902 70 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 70 A C 2.235 179.767 177.584 -0.086 0.000 1.181 70 A CA 1.577 53.575 52.037 -0.066 0.000 0.623 70 A CB -0.432 18.544 19.000 -0.041 0.000 0.818 70 A HN 0.458 nan 8.150 nan 0.000 0.443 71 K N -0.388 119.983 120.400 -0.048 0.000 2.063 71 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 71 K C 2.459 179.030 176.600 -0.047 0.000 1.048 71 K CA 1.516 57.774 56.287 -0.048 0.000 0.928 71 K CB -0.266 32.216 32.500 -0.030 0.000 0.713 71 K HN 0.462 nan 8.250 nan 0.000 0.442 72 S N 0.567 116.264 115.700 -0.006 0.000 2.368 72 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 72 S C 2.094 176.706 174.600 0.020 0.000 1.030 72 S CA 1.220 59.464 58.200 0.073 0.000 0.999 72 S CB -0.230 63.095 63.200 0.208 0.000 0.844 72 S HN 0.371 nan 8.310 nan 0.000 0.459 73 A N 0.892 123.516 122.820 -0.327 0.000 1.883 73 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 73 A C 2.368 179.793 177.584 -0.265 0.000 1.186 73 A CA 2.013 53.601 52.037 -0.750 0.000 0.624 73 A CB -1.215 17.161 19.000 -1.041 0.000 0.822 73 A HN 0.468 nan 8.150 nan 0.000 0.444 74 V N 0.270 120.084 119.914 -0.166 0.000 2.407 74 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 74 V C 2.548 178.605 176.094 -0.062 0.000 1.055 74 V CA 2.329 64.578 62.300 -0.084 0.000 1.049 74 V CB -0.616 31.168 31.823 -0.064 0.000 0.662 74 V HN 0.678 nan 8.190 nan 0.000 0.455 75 K N -0.734 119.616 120.400 -0.083 0.000 2.097 75 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 75 K C 1.856 178.350 176.600 -0.177 0.000 1.049 75 K CA 1.415 57.619 56.287 -0.138 0.000 0.933 75 K CB -0.153 32.229 32.500 -0.197 0.000 0.717 75 K HN 0.549 nan 8.250 nan 0.000 0.442 76 H N -1.115 117.945 119.070 -0.017 0.000 2.533 76 H HA 0.080 4.636 4.556 -0.000 0.000 0.271 76 H C 1.019 176.350 175.328 0.006 0.000 1.000 76 H CA 0.888 56.946 56.048 0.017 0.000 1.149 76 H CB 0.723 30.538 29.762 0.088 0.000 1.375 76 H HN 0.587 nan 8.280 nan 0.000 0.582 77 G N 0.573 109.410 108.800 0.062 0.000 2.179 77 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.260 77 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.260 77 G C 0.612 175.529 174.900 0.027 0.000 0.977 77 G CA 0.256 45.381 45.100 0.041 0.000 0.641 77 G HN 0.679 nan 8.290 nan 0.000 0.533 78 A N 0.044 122.867 122.820 0.006 0.000 2.366 78 A HA 0.733 5.053 4.320 -0.000 0.000 0.249 78 A C 0.808 178.364 177.584 -0.046 0.000 1.084 78 A CA 0.200 52.220 52.037 -0.029 0.000 0.794 78 A CB 0.229 19.174 19.000 -0.092 0.000 1.034 78 A HN 1.572 nan 8.150 nan 0.000 0.491 79 I N -1.065 119.475 120.570 -0.051 0.000 2.577 79 I HA 0.733 4.903 4.170 -0.000 0.000 0.305 79 I C -0.839 175.314 176.117 0.060 0.000 0.986 79 I CA -0.900 60.392 61.300 -0.013 0.000 1.189 79 I CB 1.620 39.508 38.000 -0.186 0.000 1.355 79 I HN 0.222 nan 8.210 nan 0.000 0.476 80 V N 5.373 125.377 119.914 0.150 0.000 2.540 80 V HA 0.554 4.674 4.120 -0.000 0.000 0.302 80 V C -0.422 175.879 176.094 0.346 0.000 1.035 80 V CA -0.433 61.966 62.300 0.165 0.000 0.873 80 V CB 1.320 33.176 31.823 0.055 0.000 0.992 80 V HN 0.758 nan 8.190 nan 0.000 0.428 81 F N 2.340 122.388 119.950 0.165 0.000 2.620 81 F HA 1.026 5.553 4.527 -0.000 0.000 0.320 81 F C -0.256 175.622 175.800 0.131 0.000 1.069 81 F CA -1.129 56.978 58.000 0.180 0.000 0.953 81 F CB 1.954 41.104 39.000 0.250 0.000 1.322 81 F HN 0.607 nan 8.300 nan 0.000 0.479 82 A N 1.258 124.127 122.820 0.081 0.000 2.414 82 A HA 0.783 5.103 4.320 -0.000 0.000 0.306 82 A C -1.339 176.215 177.584 -0.049 0.000 1.054 82 A CA -0.731 51.245 52.037 -0.103 0.000 0.724 82 A CB 1.496 20.428 19.000 -0.113 0.000 1.267 82 A HN 0.790 nan 8.150 nan 0.000 0.418 83 S N 2.866 118.535 115.700 -0.051 0.000 2.500 83 S HA 0.781 5.251 4.470 -0.000 0.000 0.301 83 S C -2.922 171.715 174.600 0.061 0.000 1.092 83 S CA -1.104 57.089 58.200 -0.011 0.000 1.030 83 S CB 1.965 65.154 63.200 -0.019 0.000 1.031 83 S HN 0.637 nan 8.310 nan 0.000 0.483 84 P HA 0.273 nan 4.420 nan 0.000 0.286 84 P C 0.027 177.419 177.300 0.155 0.000 1.261 84 P CA -0.655 62.540 63.100 0.158 0.000 0.821 84 P CB 1.056 32.861 31.700 0.175 0.000 1.013 85 W N 1.127 122.412 121.300 -0.024 0.000 2.630 85 W HA 0.110 4.770 4.660 -0.000 0.000 0.275 85 W C 0.133 176.702 176.519 0.083 0.000 1.192 85 W CA 0.344 57.625 57.345 -0.106 0.000 1.410 85 W CB 0.407 29.788 29.460 -0.133 0.000 1.075 85 W HN 0.323 nan 8.180 nan 0.000 0.581 86 N N -0.188 118.741 118.700 0.382 0.000 2.235 86 N HA 0.274 5.014 4.740 -0.000 0.000 0.293 86 N C -2.776 172.886 175.510 0.253 0.000 1.083 86 N CA -1.391 51.833 53.050 0.290 0.000 0.801 86 N CB 1.984 40.637 38.487 0.276 0.000 1.559 86 N HN -0.388 nan 8.380 nan 0.000 0.472 87 P HA 0.224 nan 4.420 nan 0.000 0.271 87 P C -2.488 174.817 177.300 0.007 0.000 1.233 87 P CA -0.790 62.353 63.100 0.072 0.000 0.789 87 P CB -0.324 31.284 31.700 -0.154 0.000 0.951 88 P HA -0.098 nan 4.420 nan 0.000 0.264 88 P C 1.024 178.328 177.300 0.007 0.000 1.179 88 P CA 0.656 63.724 63.100 -0.053 0.000 0.763 88 P CB 0.071 31.718 31.700 -0.089 0.000 0.806 89 S N 2.226 117.946 115.700 0.032 0.000 2.400 89 S HA -0.231 4.238 4.470 -0.000 0.000 0.232 89 S C 1.447 176.068 174.600 0.034 0.000 1.025 89 S CA 1.544 59.769 58.200 0.042 0.000 0.993 89 S CB -1.017 62.214 63.200 0.052 0.000 0.808 89 S HN 0.627 nan 8.310 nan 0.000 0.478 90 D N 1.436 121.854 120.400 0.030 0.000 2.309 90 D HA -0.161 4.479 4.640 -0.000 0.000 0.212 90 D C 1.686 178.007 176.300 0.036 0.000 0.968 90 D CA 0.936 54.956 54.000 0.032 0.000 0.882 90 D CB -0.338 40.482 40.800 0.034 0.000 0.918 90 D HN 0.530 nan 8.370 nan 0.000 0.503 91 M N 0.722 120.341 119.600 0.032 0.000 2.441 91 M HA 0.107 4.587 4.480 -0.000 0.000 0.244 91 M C 0.553 176.857 176.300 0.007 0.000 1.122 91 M CA -0.018 55.303 55.300 0.036 0.000 1.041 91 M CB 1.187 33.815 32.600 0.046 0.000 1.438 91 M HN -0.085 nan 8.290 nan 0.000 0.484 92 V N -0.647 119.271 119.914 0.007 0.000 2.667 92 V HA 0.643 4.763 4.120 -0.000 0.000 0.308 92 V C -0.684 175.426 176.094 0.027 0.000 1.048 92 V CA -0.772 61.530 62.300 0.004 0.000 0.928 92 V CB 1.670 33.504 31.823 0.019 0.000 1.004 92 V HN 0.384 nan 8.190 nan 0.000 0.444 93 E N 1.845 122.066 120.200 0.035 0.000 2.369 93 E HA 0.657 5.007 4.350 -0.000 0.000 0.270 93 E C -0.596 176.078 176.600 0.123 0.000 0.909 93 E CA -0.756 55.675 56.400 0.051 0.000 0.775 93 E CB 2.133 31.840 29.700 0.012 0.000 1.270 93 E HN 0.850 nan 8.360 nan 0.000 0.445 94 T N -0.275 114.347 114.554 0.113 0.000 2.899 94 T HA 0.606 4.956 4.350 -0.000 0.000 0.284 94 T C -0.098 174.735 174.700 0.222 0.000 1.004 94 T CA -0.591 61.596 62.100 0.145 0.000 1.043 94 T CB 0.202 69.096 68.868 0.044 0.000 1.013 94 T HN 0.541 nan 8.240 nan 0.000 0.518 95 F N -0.959 118.965 119.950 -0.044 0.000 2.711 95 F HA 0.605 5.132 4.527 -0.000 0.000 0.313 95 F C -1.005 174.748 175.800 -0.078 0.000 1.141 95 F CA -1.527 56.430 58.000 -0.071 0.000 0.941 95 F CB 1.294 40.238 39.000 -0.092 0.000 1.349 95 F HN 0.520 nan 8.300 nan 0.000 0.464 96 N N 2.233 120.819 118.700 -0.190 0.000 2.415 96 N HA 0.197 4.937 4.740 -0.000 0.000 0.246 96 N C -1.203 174.072 175.510 -0.392 0.000 1.078 96 N CA -0.257 52.619 53.050 -0.291 0.000 0.942 96 N CB 0.570 38.991 38.487 -0.111 0.000 1.140 96 N HN 0.791 nan 8.380 nan 0.000 0.501 97 R N 3.602 123.691 120.500 -0.686 0.000 2.233 97 R HA 0.176 4.515 4.340 -0.000 0.000 0.334 97 R C -0.314 175.777 176.300 -0.348 0.000 1.037 97 R CA -0.311 55.452 56.100 -0.562 0.000 0.920 97 R CB -0.157 29.593 30.300 -0.918 0.000 1.137 97 R HN 0.552 nan 8.270 nan 0.000 0.492 98 N N 3.134 121.710 118.700 -0.207 0.000 2.721 98 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 98 N C 0.578 176.005 175.510 -0.138 0.000 1.072 98 N CA 1.563 54.524 53.050 -0.149 0.000 0.710 98 N CB -1.147 37.251 38.487 -0.150 0.000 0.993 98 N HN 1.046 nan 8.380 nan 0.000 0.547 99 G N -1.076 107.638 108.800 -0.143 0.000 2.176 99 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.232 99 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.232 99 G C -0.459 174.359 174.900 -0.136 0.000 0.986 99 G CA 0.251 45.280 45.100 -0.119 0.000 0.643 99 G HN 0.605 nan 8.290 nan 0.000 0.522 100 D N 1.345 121.630 120.400 -0.192 0.000 2.412 100 D HA 0.516 5.156 4.640 -0.000 0.000 0.224 100 D C 1.747 177.896 176.300 -0.253 0.000 1.093 100 D CA 0.401 54.285 54.000 -0.194 0.000 0.850 100 D CB 0.812 41.496 40.800 -0.194 0.000 1.046 100 D HN 0.232 nan 8.370 nan 0.000 0.507 101 T N -0.462 113.984 114.554 -0.180 0.000 3.148 101 T HA -0.050 4.300 4.350 -0.000 0.000 0.253 101 T C 1.430 176.034 174.700 -0.159 0.000 1.134 101 T CA 0.499 62.493 62.100 -0.176 0.000 1.051 101 T CB -0.150 68.654 68.868 -0.107 0.000 0.959 101 T HN 0.220 nan 8.240 nan 0.000 0.525 102 S N 0.445 116.057 115.700 -0.147 0.000 2.575 102 S HA 0.566 5.036 4.470 -0.000 0.000 0.215 102 S C 1.061 175.610 174.600 -0.085 0.000 0.966 102 S CA -0.251 57.897 58.200 -0.087 0.000 0.911 102 S CB -0.327 62.843 63.200 -0.050 0.000 0.780 102 S HN 0.721 nan 8.310 nan 0.000 0.514 103 A N 1.784 124.468 122.820 -0.228 0.000 2.498 103 A HA 0.454 4.774 4.320 -0.000 0.000 0.239 103 A C 0.161 177.773 177.584 0.046 0.000 1.068 103 A CA -0.055 51.870 52.037 -0.188 0.000 0.766 103 A CB 0.190 18.714 19.000 -0.794 0.000 1.003 103 A HN 0.554 nan 8.150 nan 0.000 0.497 104 K N 0.863 121.497 120.400 0.390 0.000 2.259 104 K HA 0.588 4.908 4.320 -0.000 0.000 0.252 104 K C -0.210 176.685 176.600 0.492 0.000 0.936 104 K CA -0.623 55.894 56.287 0.383 0.000 0.810 104 K CB 2.155 34.780 32.500 0.209 0.000 1.143 104 K HN 0.914 nan 8.250 nan 0.000 0.427 105 R N 1.011 121.660 120.500 0.247 0.000 2.817 105 R HA 0.449 4.789 4.340 -0.000 0.000 0.268 105 R C -1.350 174.838 176.300 -0.185 0.000 1.027 105 R CA -1.079 54.982 56.100 -0.064 0.000 0.928 105 R CB 0.495 30.573 30.300 -0.370 0.000 1.228 105 R HN 0.364 nan 8.270 nan 0.000 0.469 106 L N 1.679 122.641 121.223 -0.436 0.000 2.410 106 L HA 0.257 4.597 4.340 -0.000 0.000 0.273 106 L C -0.447 176.394 176.870 -0.048 0.000 1.144 106 L CA 0.233 54.860 54.840 -0.354 0.000 0.863 106 L CB 0.491 42.075 42.059 -0.793 0.000 1.140 106 L HN 0.538 nan 8.230 nan 0.000 0.463 107 K N 4.618 125.031 120.400 0.023 0.000 2.489 107 K HA -0.038 4.282 4.320 -0.000 0.000 0.278 107 K C 0.353 177.107 176.600 0.257 0.000 1.000 107 K CA 0.082 56.419 56.287 0.083 0.000 1.012 107 K CB 0.303 32.831 32.500 0.046 0.000 0.903 107 K HN 0.494 nan 8.250 nan 0.000 0.485 108 Y N 1.754 121.989 120.300 -0.108 0.000 2.224 108 Y HA -0.189 4.361 4.550 -0.000 0.000 0.289 108 Y C 1.837 177.579 175.900 -0.263 0.000 1.146 108 Y CA 1.302 59.193 58.100 -0.349 0.000 1.182 108 Y CB -0.575 37.688 38.460 -0.329 0.000 0.983 108 Y HN 0.683 nan 8.280 nan 0.000 0.524 109 N N -0.194 118.550 118.700 0.074 0.000 2.449 109 N HA -0.080 4.660 4.740 -0.000 0.000 0.191 109 N C 0.598 176.187 175.510 0.132 0.000 1.161 109 N CA 0.536 53.625 53.050 0.065 0.000 0.863 109 N CB -0.140 38.375 38.487 0.046 0.000 0.980 109 N HN 0.057 nan 8.380 nan 0.000 0.458 110 K N -0.397 120.134 120.400 0.219 0.000 2.414 110 K HA 0.136 4.456 4.320 -0.000 0.000 0.204 110 K C 0.245 177.112 176.600 0.445 0.000 1.026 110 K CA -0.368 56.079 56.287 0.267 0.000 1.108 110 K CB -0.065 32.552 32.500 0.196 0.000 0.855 110 K HN 0.090 nan 8.250 nan 0.000 0.517 111 Y N 1.380 121.809 120.300 0.216 0.000 2.181 111 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 111 Y C 2.383 178.509 175.900 0.377 0.000 1.146 111 Y CA 1.000 59.331 58.100 0.384 0.000 1.164 111 Y CB -0.715 37.935 38.460 0.317 0.000 0.982 111 Y HN 0.086 nan 8.280 nan 0.000 0.515 112 A N -0.218 122.822 122.820 0.367 0.000 1.898 112 A HA -0.049 4.270 4.320 -0.000 0.000 0.216 112 A C 2.499 180.235 177.584 0.252 0.000 1.181 112 A CA 1.709 53.884 52.037 0.230 0.000 0.620 112 A CB -1.141 17.945 19.000 0.144 0.000 0.819 112 A HN 0.361 nan 8.150 nan 0.000 0.442 113 A N -1.571 121.412 122.820 0.271 0.000 1.933 113 A HA -0.105 4.214 4.320 -0.000 0.000 0.218 113 A C 2.133 179.927 177.584 0.349 0.000 1.175 113 A CA 1.697 53.889 52.037 0.259 0.000 0.628 113 A CB -0.732 18.400 19.000 0.219 0.000 0.814 113 A HN 0.698 nan 8.150 nan 0.000 0.444 114 Y N 0.575 121.043 120.300 0.281 0.000 2.163 114 Y HA 0.001 4.551 4.550 -0.000 0.000 0.288 114 Y C 2.652 178.790 175.900 0.398 0.000 1.136 114 Y CA 0.907 59.199 58.100 0.319 0.000 1.147 114 Y CB -0.718 37.913 38.460 0.285 0.000 0.987 114 Y HN 0.296 nan 8.280 nan 0.000 0.509 115 A N -0.045 123.002 122.820 0.379 0.000 1.940 115 A HA -0.293 4.026 4.320 -0.000 0.000 0.219 115 A C 2.155 179.810 177.584 0.118 0.000 1.176 115 A CA 2.039 54.213 52.037 0.228 0.000 0.631 115 A CB -0.873 18.224 19.000 0.161 0.000 0.814 115 A HN 0.561 nan 8.150 nan 0.000 0.446 116 Q N -0.618 119.279 119.800 0.162 0.000 2.124 116 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 116 Q C 1.822 177.932 176.000 0.184 0.000 0.977 116 Q CA 2.360 58.254 55.803 0.150 0.000 0.850 116 Q CB -0.548 28.286 28.738 0.160 0.000 0.901 116 Q HN 0.876 nan 8.270 nan 0.000 0.429 117 H N -0.505 118.642 119.070 0.129 0.000 2.353 117 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 117 H C 1.622 177.020 175.328 0.116 0.000 1.090 117 H CA 2.039 58.202 56.048 0.192 0.000 1.327 117 H CB -0.219 29.673 29.762 0.216 0.000 1.383 117 H HN 0.308 nan 8.280 nan 0.000 0.508 118 L N -0.015 121.117 121.223 -0.151 0.000 2.017 118 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 118 L C 2.303 179.107 176.870 -0.110 0.000 1.073 118 L CA 1.275 55.968 54.840 -0.245 0.000 0.745 118 L CB -0.535 41.374 42.059 -0.250 0.000 0.894 118 L HN 0.372 nan 8.230 nan 0.000 0.432 119 N N 0.120 118.803 118.700 -0.030 0.000 2.149 119 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 119 N C 1.444 176.962 175.510 0.013 0.000 1.019 119 N CA 1.346 54.396 53.050 -0.000 0.000 0.857 119 N CB -0.336 38.168 38.487 0.027 0.000 0.997 119 N HN 0.303 nan 8.380 nan 0.000 0.426 120 D N -0.248 120.194 120.400 0.070 0.000 2.144 120 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 120 D C 1.690 177.998 176.300 0.014 0.000 0.984 120 D CA 0.431 54.535 54.000 0.173 0.000 0.834 120 D CB -0.373 40.662 40.800 0.392 0.000 0.955 120 D HN 0.232 nan 8.370 nan 0.000 0.465 121 F N 1.235 120.844 119.950 -0.568 0.000 2.146 121 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 121 F C 2.167 177.702 175.800 -0.441 0.000 1.096 121 F CA 0.888 58.240 58.000 -1.080 0.000 1.275 121 F CB -0.190 38.034 39.000 -1.293 0.000 1.008 121 F HN -0.224 nan 8.300 nan 0.000 0.480 122 V N -0.140 119.667 119.914 -0.178 0.000 2.287 122 V HA -0.351 3.768 4.120 -0.000 0.000 0.248 122 V C 2.330 178.325 176.094 -0.164 0.000 1.053 122 V CA 2.465 64.677 62.300 -0.145 0.000 1.027 122 V CB -1.292 30.500 31.823 -0.051 0.000 0.646 122 V HN 0.416 nan 8.190 nan 0.000 0.447 123 T N -0.045 114.454 114.554 -0.092 0.000 2.708 123 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 123 T C 1.668 176.332 174.700 -0.059 0.000 1.037 123 T CA 2.015 64.087 62.100 -0.046 0.000 1.146 123 T CB -0.429 68.455 68.868 0.026 0.000 0.865 123 T HN 0.466 nan 8.240 nan 0.000 0.435 124 F N 1.707 121.543 119.950 -0.190 0.000 2.095 124 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 124 F C 2.166 177.806 175.800 -0.267 0.000 1.104 124 F CA 1.325 59.226 58.000 -0.164 0.000 1.232 124 F CB -0.285 38.666 39.000 -0.083 0.000 0.987 124 F HN 0.006 nan 8.300 nan 0.000 0.475 125 M N 0.212 119.599 119.600 -0.355 0.000 2.117 125 M HA -0.168 4.311 4.480 -0.000 0.000 0.262 125 M C 2.193 178.322 176.300 -0.285 0.000 1.065 125 M CA 1.635 56.710 55.300 -0.374 0.000 1.114 125 M CB -1.281 31.070 32.600 -0.416 0.000 1.361 125 M HN 0.121 nan 8.290 nan 0.000 0.408 126 K N 1.144 121.411 120.400 -0.221 0.000 2.063 126 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 126 K C 1.528 178.022 176.600 -0.176 0.000 1.048 126 K CA 1.525 57.718 56.287 -0.157 0.000 0.928 126 K CB -0.240 32.193 32.500 -0.112 0.000 0.713 126 K HN 0.226 nan 8.250 nan 0.000 0.442 127 N N 0.777 119.343 118.700 -0.223 0.000 2.520 127 N HA -0.080 4.660 4.740 -0.000 0.000 0.185 127 N C 0.190 175.535 175.510 -0.275 0.000 1.068 127 N CA 0.694 53.609 53.050 -0.225 0.000 0.911 127 N CB -0.058 38.297 38.487 -0.219 0.000 0.961 127 N HN 0.320 nan 8.380 nan 0.000 0.446 128 N N -0.221 118.271 118.700 -0.346 0.000 2.273 128 N HA 0.117 4.857 4.740 -0.000 0.000 0.231 128 N C 0.504 175.902 175.510 -0.186 0.000 1.134 128 N CA 0.219 53.089 53.050 -0.299 0.000 0.856 128 N CB 1.091 39.321 38.487 -0.427 0.000 1.068 128 N HN 0.178 nan 8.380 nan 0.000 0.510 129 G N 0.319 109.027 108.800 -0.154 0.000 2.132 129 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.234 129 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.234 129 G C -0.224 174.621 174.900 -0.093 0.000 0.989 129 G CA -0.069 44.968 45.100 -0.105 0.000 0.676 129 G HN 0.179 nan 8.290 nan 0.000 0.522 130 V N 1.146 120.994 119.914 -0.111 0.000 2.409 130 V HA 0.407 4.527 4.120 -0.000 0.000 0.290 130 V C -0.496 175.553 176.094 -0.074 0.000 1.017 130 V CA -1.374 60.875 62.300 -0.085 0.000 0.841 130 V CB 1.643 33.410 31.823 -0.094 0.000 1.003 130 V HN 0.267 nan 8.190 nan 0.000 0.426 131 N N 4.331 123.009 118.700 -0.036 0.000 2.482 131 N HA 0.254 4.994 4.740 -0.000 0.000 0.242 131 N C -0.376 175.149 175.510 0.025 0.000 1.100 131 N CA -0.356 52.683 53.050 -0.018 0.000 0.946 131 N CB 1.100 39.585 38.487 -0.003 0.000 1.227 131 N HN 0.540 nan 8.380 nan 0.000 0.508 132 L N 2.461 123.692 121.223 0.012 0.000 2.499 132 L HA -0.049 4.291 4.340 -0.000 0.000 0.273 132 L C 1.269 178.218 176.870 0.132 0.000 1.195 132 L CA 0.408 55.297 54.840 0.083 0.000 0.882 132 L CB 0.219 42.316 42.059 0.063 0.000 1.133 132 L HN 0.486 nan 8.230 nan 0.000 0.483 133 Y N 4.649 125.008 120.300 0.097 0.000 2.263 133 Y HA 0.293 4.843 4.550 -0.000 0.000 0.292 133 Y C 0.825 176.757 175.900 0.053 0.000 1.130 133 Y CA 1.033 59.192 58.100 0.098 0.000 1.179 133 Y CB 0.309 38.878 38.460 0.181 0.000 0.998 133 Y HN 0.691 nan 8.280 nan 0.000 0.532 134 A N -0.426 122.543 122.820 0.249 0.000 2.586 134 A HA 0.590 4.910 4.320 -0.000 0.000 0.290 134 A C -1.997 175.676 177.584 0.148 0.000 1.086 134 A CA -0.519 51.571 52.037 0.087 0.000 0.665 134 A CB 0.775 19.751 19.000 -0.040 0.000 1.279 134 A HN 0.181 nan 8.150 nan 0.000 0.423 135 I N 0.051 120.652 120.570 0.050 0.000 2.802 135 I HA 0.623 4.793 4.170 -0.000 0.000 0.298 135 I C -0.238 175.871 176.117 -0.013 0.000 1.176 135 I CA -0.307 61.019 61.300 0.043 0.000 1.025 135 I CB 2.194 40.191 38.000 -0.005 0.000 1.243 135 I HN 0.733 nan 8.210 nan 0.000 0.424 136 S N 3.665 119.353 115.700 -0.019 0.000 2.617 136 S HA 0.384 4.853 4.470 -0.000 0.000 0.283 136 S C 0.854 175.359 174.600 -0.158 0.000 1.189 136 S CA -0.622 57.528 58.200 -0.083 0.000 1.036 136 S CB 1.810 64.978 63.200 -0.053 0.000 1.014 136 S HN 0.484 nan 8.310 nan 0.000 0.522 137 V N 2.259 122.029 119.914 -0.241 0.000 2.427 137 V HA 0.063 4.183 4.120 -0.000 0.000 0.248 137 V C 0.679 176.509 176.094 -0.439 0.000 1.051 137 V CA 1.623 63.680 62.300 -0.406 0.000 1.048 137 V CB -0.792 30.678 31.823 -0.588 0.000 0.666 137 V HN 0.865 nan 8.190 nan 0.000 0.456 138 Q N -0.510 119.021 119.800 -0.448 0.000 2.507 138 Q HA 0.238 4.578 4.340 -0.000 0.000 0.248 138 Q C -0.960 174.776 176.000 -0.440 0.000 0.941 138 Q CA -0.355 55.180 55.803 -0.446 0.000 1.003 138 Q CB 0.665 28.919 28.738 -0.808 0.000 1.517 138 Q HN 0.330 nan 8.270 nan 0.000 0.443 139 N N 2.818 121.184 118.700 -0.558 0.000 2.468 139 N HA 0.116 4.856 4.740 -0.000 0.000 0.265 139 N C -0.872 174.321 175.510 -0.527 0.000 1.199 139 N CA 0.595 53.179 53.050 -0.775 0.000 0.928 139 N CB 0.443 37.882 38.487 -1.748 0.000 1.059 139 N HN 0.676 nan 8.380 nan 0.000 0.467 140 E N 1.452 121.452 120.200 -0.334 0.000 2.197 140 E HA -0.191 4.159 4.350 -0.000 0.000 0.184 140 E C -1.748 174.961 176.600 0.183 0.000 1.439 140 E CA -0.006 56.401 56.400 0.012 0.000 0.688 140 E CB -0.612 29.263 29.700 0.291 0.000 1.090 140 E HN 0.675 nan 8.360 nan 0.000 0.341 141 P HA -0.152 nan 4.420 nan 0.000 0.225 141 P C 0.678 178.142 177.300 0.274 0.000 1.148 141 P CA 1.345 64.546 63.100 0.169 0.000 0.779 141 P CB 0.114 31.840 31.700 0.043 0.000 0.780 142 D N -3.063 117.502 120.400 0.274 0.000 2.368 142 D HA -0.037 4.603 4.640 -0.000 0.000 0.218 142 D C -0.203 176.313 176.300 0.359 0.000 1.112 142 D CA -0.471 53.791 54.000 0.437 0.000 0.834 142 D CB -0.743 40.315 40.800 0.429 0.000 0.953 142 D HN 0.147 nan 8.370 nan 0.000 0.505 143 Y N 0.667 120.799 120.300 -0.279 0.000 2.634 143 Y HA 0.517 5.067 4.550 -0.000 0.000 0.300 143 Y C -0.224 174.912 175.900 -1.273 0.000 0.977 143 Y CA -0.878 56.800 58.100 -0.703 0.000 1.134 143 Y CB 0.797 38.827 38.460 -0.717 0.000 1.161 143 Y HN 0.054 nan 8.280 nan 0.000 0.623 144 A N 0.198 121.574 122.820 -2.407 0.000 2.827 144 A HA 0.255 4.575 4.320 -0.000 0.000 0.300 144 A C 0.701 177.004 177.584 -2.134 0.000 1.237 144 A CA -0.205 50.342 52.037 -2.484 0.000 0.964 144 A CB -0.822 17.129 19.000 -1.748 0.000 1.143 144 A HN 0.836 nan 8.150 nan 0.000 0.554 145 H N -0.106 118.098 119.070 -1.443 0.000 2.390 145 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 145 H C 1.669 176.674 175.328 -0.539 0.000 1.106 145 H CA 2.026 57.690 56.048 -0.641 0.000 1.297 145 H CB 0.283 29.708 29.762 -0.562 0.000 1.375 145 H HN 0.640 nan 8.280 nan 0.000 0.509 146 E N -0.729 119.081 120.200 -0.649 0.000 2.501 146 E HA 0.096 4.446 4.350 -0.000 0.000 0.200 146 E C -0.449 176.200 176.600 0.082 0.000 1.016 146 E CA -0.318 55.941 56.400 -0.234 0.000 0.921 146 E CB 0.461 30.088 29.700 -0.121 0.000 1.034 146 E HN 0.538 nan 8.360 nan 0.000 0.468 147 W N -1.789 119.458 121.300 -0.088 0.000 4.385 147 W HA 0.472 5.132 4.660 -0.000 0.000 0.430 147 W C -0.739 175.731 176.519 -0.081 0.000 3.085 147 W CA -0.529 56.816 57.345 -0.000 0.000 1.153 147 W CB 0.176 29.722 29.460 0.143 0.000 2.057 147 W HN -0.426 nan 8.180 nan 0.000 0.480 148 T N 1.241 115.993 114.554 0.331 0.000 2.791 148 T HA 0.290 4.639 4.350 -0.000 0.000 0.288 148 T C -1.435 173.415 174.700 0.250 0.000 0.999 148 T CA -0.203 62.028 62.100 0.220 0.000 0.952 148 T CB 0.198 69.208 68.868 0.235 0.000 0.938 148 T HN 0.231 nan 8.240 nan 0.000 0.444 149 W N 2.553 123.978 121.300 0.208 0.000 2.261 149 W HA 0.524 5.184 4.660 -0.000 0.000 0.323 149 W C -0.739 175.905 176.519 0.209 0.000 1.243 149 W CA -0.454 57.030 57.345 0.231 0.000 1.210 149 W CB 0.671 30.270 29.460 0.231 0.000 1.149 149 W HN 0.572 nan 8.180 nan 0.000 0.562 150 W N 1.950 123.420 121.300 0.283 0.000 2.839 150 W HA 0.418 5.078 4.660 -0.000 0.000 0.334 150 W C 0.107 176.731 176.519 0.175 0.000 1.064 150 W CA -1.455 55.981 57.345 0.151 0.000 1.236 150 W CB 0.732 30.215 29.460 0.039 0.000 1.405 150 W HN 0.214 nan 8.180 nan 0.000 0.478 151 T N -0.397 114.356 114.554 0.332 0.000 2.828 151 T HA 0.235 4.585 4.350 -0.000 0.000 0.290 151 T C -1.773 173.066 174.700 0.230 0.000 1.019 151 T CA -1.246 60.998 62.100 0.240 0.000 1.031 151 T CB 1.352 70.313 68.868 0.155 0.000 1.001 151 T HN 0.107 nan 8.240 nan 0.000 0.531 152 P HA -0.106 nan 4.420 nan 0.000 0.216 152 P C 1.799 179.185 177.300 0.142 0.000 1.150 152 P CA 0.988 64.174 63.100 0.142 0.000 0.843 152 P CB 0.063 31.830 31.700 0.112 0.000 0.787 153 Q N -0.512 119.367 119.800 0.132 0.000 2.187 153 Q HA -0.099 4.241 4.340 -0.000 0.000 0.199 153 Q C 2.022 178.105 176.000 0.138 0.000 0.957 153 Q CA 1.244 57.114 55.803 0.112 0.000 0.857 153 Q CB -0.387 28.399 28.738 0.080 0.000 0.929 153 Q HN 0.462 nan 8.270 nan 0.000 0.453 154 E N 0.367 120.677 120.200 0.184 0.000 2.047 154 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 154 E C 2.011 178.899 176.600 0.480 0.000 0.987 154 E CA 0.611 57.176 56.400 0.276 0.000 0.799 154 E CB 0.037 29.895 29.700 0.263 0.000 0.752 154 E HN 0.191 nan 8.360 nan 0.000 0.449 155 I N 0.999 121.820 120.570 0.417 0.000 2.163 155 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 155 I C 2.522 178.786 176.117 0.244 0.000 1.085 155 I CA 0.991 62.446 61.300 0.258 0.000 1.347 155 I CB -0.898 37.150 38.000 0.080 0.000 1.044 155 I HN 0.212 nan 8.210 nan 0.000 0.408 156 L N 1.198 122.537 121.223 0.193 0.000 2.012 156 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 156 L C 2.803 179.779 176.870 0.176 0.000 1.073 156 L CA 1.918 56.849 54.840 0.151 0.000 0.748 156 L CB -0.804 41.320 42.059 0.109 0.000 0.891 156 L HN 0.142 nan 8.230 nan 0.000 0.431 157 R N -1.507 119.118 120.500 0.209 0.000 2.083 157 R HA -0.263 4.077 4.340 -0.000 0.000 0.237 157 R C 2.393 178.877 176.300 0.307 0.000 1.137 157 R CA 2.173 58.393 56.100 0.200 0.000 0.951 157 R CB -0.675 29.705 30.300 0.133 0.000 0.851 157 R HN 0.445 nan 8.270 nan 0.000 0.434 158 F N 0.638 120.786 119.950 0.329 0.000 2.134 158 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 158 F C 2.118 178.005 175.800 0.145 0.000 1.097 158 F CA 1.419 59.594 58.000 0.291 0.000 1.264 158 F CB -0.011 39.131 39.000 0.237 0.000 1.001 158 F HN 0.024 nan 8.300 nan 0.000 0.479 159 M N 0.066 119.838 119.600 0.287 0.000 2.159 159 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 159 M C 2.195 178.516 176.300 0.035 0.000 1.063 159 M CA 1.619 57.004 55.300 0.142 0.000 1.110 159 M CB -1.278 31.396 32.600 0.123 0.000 1.374 159 M HN 0.164 nan 8.290 nan 0.000 0.411 160 R N -0.092 120.434 120.500 0.044 0.000 2.062 160 R HA -0.097 4.243 4.340 -0.000 0.000 0.229 160 R C 2.010 178.293 176.300 -0.030 0.000 1.128 160 R CA 1.290 57.395 56.100 0.009 0.000 0.960 160 R CB -0.096 30.218 30.300 0.023 0.000 0.855 160 R HN 0.511 nan 8.270 nan 0.000 0.432 161 E N -0.846 119.327 120.200 -0.045 0.000 2.307 161 E HA 0.027 4.377 4.350 -0.000 0.000 0.195 161 E C 0.842 177.352 176.600 -0.149 0.000 0.975 161 E CA 0.620 56.980 56.400 -0.066 0.000 0.878 161 E CB 0.374 30.062 29.700 -0.021 0.000 0.845 161 E HN 0.358 nan 8.360 nan 0.000 0.488 162 N N -0.009 118.493 118.700 -0.330 0.000 2.419 162 N HA 0.105 4.845 4.740 -0.000 0.000 0.216 162 N C 1.429 176.644 175.510 -0.491 0.000 1.118 162 N CA 0.552 53.286 53.050 -0.526 0.000 0.850 162 N CB 0.373 38.240 38.487 -1.033 0.000 1.292 162 N HN -0.012 nan 8.380 nan 0.000 0.467 163 A N 0.703 123.259 122.820 -0.440 0.000 2.067 163 A HA 0.115 4.435 4.320 -0.000 0.000 0.219 163 A C 2.163 179.698 177.584 -0.083 0.000 1.158 163 A CA 1.518 53.461 52.037 -0.156 0.000 0.661 163 A CB -1.061 17.952 19.000 0.021 0.000 0.801 163 A HN 0.336 nan 8.150 nan 0.000 0.452 164 G N -0.020 108.723 108.800 -0.095 0.000 2.509 164 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.218 164 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.218 164 G C 1.672 176.539 174.900 -0.055 0.000 1.124 164 G CA 1.358 46.421 45.100 -0.061 0.000 0.776 164 G HN 0.836 nan 8.290 nan 0.000 0.547 165 S N -0.469 115.191 115.700 -0.066 0.000 2.593 165 S HA 0.281 4.751 4.470 -0.000 0.000 0.217 165 S C 0.811 175.395 174.600 -0.027 0.000 0.966 165 S CA -0.481 57.693 58.200 -0.043 0.000 0.914 165 S CB -0.114 63.060 63.200 -0.042 0.000 0.776 165 S HN 0.203 nan 8.310 nan 0.000 0.523 166 I N 3.087 123.642 120.570 -0.026 0.000 2.371 166 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 166 I C 0.029 176.130 176.117 -0.026 0.000 1.028 166 I CA -0.561 60.731 61.300 -0.013 0.000 1.345 166 I CB 0.666 38.670 38.000 0.007 0.000 1.407 166 I HN 0.098 nan 8.210 nan 0.000 0.501 167 N N 6.694 125.379 118.700 -0.025 0.000 2.652 167 N HA 0.351 5.091 4.740 -0.000 0.000 0.259 167 N C -0.329 175.153 175.510 -0.046 0.000 1.240 167 N CA 0.011 53.041 53.050 -0.033 0.000 0.951 167 N CB 0.326 38.797 38.487 -0.026 0.000 1.281 167 N HN 0.680 nan 8.380 nan 0.000 0.507 168 A N -0.220 122.567 122.820 -0.055 0.000 2.586 168 A HA 0.490 4.809 4.320 -0.000 0.000 0.290 168 A C -0.581 176.943 177.584 -0.100 0.000 1.086 168 A CA -0.861 51.131 52.037 -0.076 0.000 0.665 168 A CB 1.296 20.268 19.000 -0.047 0.000 1.279 168 A HN 0.209 nan 8.150 nan 0.000 0.423 169 R N -0.104 120.304 120.500 -0.154 0.000 2.640 169 R HA 0.360 4.700 4.340 -0.000 0.000 0.270 169 R C -0.765 175.452 176.300 -0.138 0.000 1.024 169 R CA 0.028 56.021 56.100 -0.177 0.000 1.085 169 R CB 0.361 30.492 30.300 -0.283 0.000 0.963 169 R HN 0.369 nan 8.270 nan 0.000 0.426 170 V N 5.417 125.255 119.914 -0.128 0.000 2.398 170 V HA 0.314 4.434 4.120 -0.000 0.000 0.286 170 V C 0.299 176.301 176.094 -0.153 0.000 1.026 170 V CA -0.552 61.687 62.300 -0.101 0.000 0.868 170 V CB 1.524 33.320 31.823 -0.045 0.000 0.982 170 V HN 0.562 nan 8.190 nan 0.000 0.443 171 I N 4.328 124.800 120.570 -0.163 0.000 2.353 171 I HA 0.774 4.944 4.170 -0.000 0.000 0.293 171 I C 0.297 176.324 176.117 -0.151 0.000 0.992 171 I CA -0.023 61.155 61.300 -0.203 0.000 1.268 171 I CB 1.582 39.455 38.000 -0.212 0.000 1.387 171 I HN 0.743 nan 8.210 nan 0.000 0.478 172 A N 8.028 130.765 122.820 -0.138 0.000 2.594 172 A HA 0.756 5.075 4.320 -0.000 0.000 0.295 172 A C -2.575 174.955 177.584 -0.089 0.000 1.071 172 A CA -0.898 51.061 52.037 -0.130 0.000 0.685 172 A CB 1.866 20.809 19.000 -0.096 0.000 1.285 172 A HN 0.495 nan 8.150 nan 0.000 0.405 173 P HA 0.190 nan 4.420 nan 0.000 0.282 173 P C -0.386 176.792 177.300 -0.204 0.000 1.327 173 P CA 0.195 63.203 63.100 -0.153 0.000 0.949 173 P CB 0.336 31.984 31.700 -0.086 0.000 1.445 174 E N -0.165 119.911 120.200 -0.207 0.000 2.297 174 E HA -0.158 4.192 4.350 -0.000 0.000 0.228 174 E C -0.088 176.267 176.600 -0.409 0.000 1.213 174 E CA 0.209 56.393 56.400 -0.360 0.000 0.712 174 E CB -2.138 27.328 29.700 -0.390 0.000 1.202 174 E HN 0.234 nan 8.360 nan 0.000 0.376 175 S N -0.224 115.346 115.700 -0.217 0.000 2.558 175 S HA 0.076 4.546 4.470 -0.000 0.000 0.291 175 S C 1.095 175.599 174.600 -0.161 0.000 1.306 175 S CA 0.342 58.480 58.200 -0.103 0.000 1.056 175 S CB 0.286 63.456 63.200 -0.050 0.000 0.836 175 S HN 0.413 nan 8.310 nan 0.000 0.504 176 F N 2.625 122.500 119.950 -0.125 0.000 2.333 176 F HA 0.072 4.599 4.527 -0.000 0.000 0.300 176 F C 1.689 177.498 175.800 0.015 0.000 1.083 176 F CA 1.261 59.235 58.000 -0.044 0.000 1.395 176 F CB -0.072 38.865 39.000 -0.105 0.000 1.056 176 F HN 0.673 nan 8.300 nan 0.000 0.529 177 Q N -1.209 118.187 119.800 -0.673 0.000 2.023 177 Q HA 0.056 4.396 4.340 -0.000 0.000 0.211 177 Q C -0.452 175.385 176.000 -0.272 0.000 0.787 177 Q CA -0.470 54.956 55.803 -0.629 0.000 1.035 177 Q CB -0.038 27.945 28.738 -1.259 0.000 1.221 177 Q HN 0.317 nan 8.270 nan 0.000 0.443 178 Y N 0.086 120.177 120.300 -0.348 0.000 3.477 178 Y HA -0.260 4.290 4.550 -0.000 0.000 0.216 178 Y C -1.358 174.371 175.900 -0.285 0.000 1.296 178 Y CA 0.504 58.435 58.100 -0.281 0.000 1.535 178 Y CB -1.653 36.654 38.460 -0.255 0.000 1.482 178 Y HN 0.299 nan 8.280 nan 0.000 0.597 179 L N 1.997 123.136 121.223 -0.141 0.000 2.369 179 L HA 0.056 4.396 4.340 -0.000 0.000 0.279 179 L C 1.570 178.337 176.870 -0.172 0.000 1.108 179 L CA -0.331 54.413 54.840 -0.160 0.000 0.852 179 L CB 0.606 42.615 42.059 -0.083 0.000 1.169 179 L HN -0.033 nan 8.230 nan 0.000 0.452 180 K N 2.332 122.564 120.400 -0.279 0.000 2.288 180 K HA -0.096 4.223 4.320 -0.000 0.000 0.201 180 K C 1.604 178.167 176.600 -0.061 0.000 1.048 180 K CA 0.663 56.760 56.287 -0.317 0.000 0.956 180 K CB -0.344 31.881 32.500 -0.458 0.000 0.746 180 K HN 0.694 nan 8.250 nan 0.000 0.461 181 N N 1.323 120.007 118.700 -0.027 0.000 2.272 181 N HA -0.182 4.558 4.740 -0.000 0.000 0.185 181 N C 1.592 177.139 175.510 0.062 0.000 1.014 181 N CA 0.933 54.002 53.050 0.033 0.000 0.870 181 N CB -0.515 37.996 38.487 0.040 0.000 0.975 181 N HN 0.102 nan 8.380 nan 0.000 0.433 182 L N 0.681 121.937 121.223 0.056 0.000 2.179 182 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 182 L C 2.099 179.020 176.870 0.084 0.000 1.096 182 L CA 1.351 56.236 54.840 0.076 0.000 0.779 182 L CB -0.453 41.648 42.059 0.070 0.000 0.922 182 L HN 0.416 nan 8.230 nan 0.000 0.443 183 S N -3.250 112.515 115.700 0.109 0.000 2.497 183 S HA 0.029 4.499 4.470 -0.000 0.000 0.221 183 S C 1.540 176.258 174.600 0.197 0.000 1.037 183 S CA 0.071 58.372 58.200 0.169 0.000 0.920 183 S CB -0.303 63.057 63.200 0.267 0.000 0.800 183 S HN 0.274 nan 8.310 nan 0.000 0.505 184 D N 3.432 123.954 120.400 0.204 0.000 2.149 184 D HA -0.046 4.594 4.640 -0.000 0.000 0.194 184 D C -0.779 175.583 176.300 0.104 0.000 1.001 184 D CA 1.371 55.475 54.000 0.173 0.000 0.849 184 D CB -1.698 39.186 40.800 0.140 0.000 0.939 184 D HN 0.357 nan 8.370 nan 0.000 0.449 185 P HA -0.056 nan 4.420 nan 0.000 0.218 185 P C 1.694 179.032 177.300 0.063 0.000 1.149 185 P CA 0.769 63.912 63.100 0.071 0.000 0.817 185 P CB 0.015 31.761 31.700 0.076 0.000 0.785 186 I N -1.447 119.167 120.570 0.074 0.000 2.202 186 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 186 I C 2.255 178.399 176.117 0.044 0.000 1.091 186 I CA 1.297 62.634 61.300 0.061 0.000 1.368 186 I CB -0.679 37.363 38.000 0.070 0.000 1.058 186 I HN -0.121 nan 8.210 nan 0.000 0.410 187 L N 0.545 121.797 121.223 0.049 0.000 2.131 187 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 187 L C 1.800 178.663 176.870 -0.012 0.000 1.092 187 L CA 1.052 55.896 54.840 0.006 0.000 0.759 187 L CB -0.516 41.530 42.059 -0.021 0.000 0.903 187 L HN 0.336 nan 8.230 nan 0.000 0.435 188 N N -0.639 118.066 118.700 0.009 0.000 2.398 188 N HA -0.033 4.707 4.740 -0.000 0.000 0.188 188 N C -0.218 175.294 175.510 0.003 0.000 1.122 188 N CA 0.438 53.490 53.050 0.002 0.000 0.866 188 N CB 0.098 38.595 38.487 0.015 0.000 0.970 188 N HN 0.265 nan 8.380 nan 0.000 0.462 189 D N -0.120 120.286 120.400 0.009 0.000 2.441 189 D HA 0.265 4.905 4.640 -0.000 0.000 0.231 189 D C -1.811 174.488 176.300 -0.001 0.000 1.073 189 D CA -2.131 51.873 54.000 0.008 0.000 0.850 189 D CB 1.945 42.757 40.800 0.020 0.000 1.062 189 D HN -0.144 nan 8.370 nan 0.000 0.524 190 P HA -0.199 nan 4.420 nan 0.000 0.216 190 P C 1.131 178.424 177.300 -0.013 0.000 1.150 190 P CA 0.975 64.066 63.100 -0.016 0.000 0.837 190 P CB 0.241 31.930 31.700 -0.018 0.000 0.786 191 Q N -0.588 119.208 119.800 -0.007 0.000 2.046 191 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 191 Q C 2.064 178.062 176.000 -0.003 0.000 0.975 191 Q CA 1.750 57.549 55.803 -0.007 0.000 0.836 191 Q CB -0.657 28.078 28.738 -0.005 0.000 0.896 191 Q HN 0.084 nan 8.270 nan 0.000 0.428 192 A N 0.816 123.641 122.820 0.008 0.000 1.877 192 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 192 A C 2.007 179.599 177.584 0.012 0.000 1.186 192 A CA 1.450 53.499 52.037 0.020 0.000 0.620 192 A CB -0.921 18.102 19.000 0.038 0.000 0.822 192 A HN 0.500 nan 8.150 nan 0.000 0.443 193 L N -0.087 121.139 121.223 0.005 0.000 2.042 193 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 193 L C 2.640 179.503 176.870 -0.013 0.000 1.076 193 L CA 2.252 57.091 54.840 -0.003 0.000 0.749 193 L CB -0.811 41.238 42.059 -0.017 0.000 0.893 193 L HN 0.361 nan 8.230 nan 0.000 0.432 194 A N -0.723 122.086 122.820 -0.018 0.000 2.019 194 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 194 A C 1.866 179.435 177.584 -0.025 0.000 1.164 194 A CA 1.803 53.826 52.037 -0.024 0.000 0.644 194 A CB -0.651 18.334 19.000 -0.024 0.000 0.805 194 A HN 0.629 nan 8.150 nan 0.000 0.449 195 N N -1.246 117.442 118.700 -0.019 0.000 2.336 195 N HA 0.127 4.867 4.740 -0.000 0.000 0.189 195 N C 0.262 175.760 175.510 -0.020 0.000 1.113 195 N CA 0.162 53.199 53.050 -0.022 0.000 0.858 195 N CB 0.030 38.505 38.487 -0.020 0.000 0.970 195 N HN 0.604 nan 8.380 nan 0.000 0.471 196 M N 0.716 120.305 119.600 -0.017 0.000 2.209 196 M HA 0.126 4.606 4.480 -0.000 0.000 0.355 196 M C -0.198 176.074 176.300 -0.047 0.000 1.171 196 M CA -0.076 55.208 55.300 -0.027 0.000 1.069 196 M CB 1.054 33.654 32.600 -0.001 0.000 1.622 196 M HN -0.094 nan 8.290 nan 0.000 0.459 197 D N 4.447 124.794 120.400 -0.088 0.000 2.431 197 D HA 0.261 4.901 4.640 -0.000 0.000 0.227 197 D C -0.140 176.077 176.300 -0.140 0.000 1.030 197 D CA 0.882 54.817 54.000 -0.109 0.000 0.897 197 D CB 0.945 41.656 40.800 -0.149 0.000 1.058 197 D HN 0.477 nan 8.370 nan 0.000 0.500 198 I N 1.726 122.162 120.570 -0.224 0.000 2.478 198 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 198 I C -0.657 175.327 176.117 -0.221 0.000 1.042 198 I CA -0.626 60.466 61.300 -0.347 0.000 1.067 198 I CB 3.091 40.612 38.000 -0.798 0.000 1.233 198 I HN -0.201 nan 8.210 nan 0.000 0.431 199 L N 6.217 127.371 121.223 -0.115 0.000 2.315 199 L HA 0.569 4.909 4.340 -0.000 0.000 0.283 199 L C 0.454 177.254 176.870 -0.116 0.000 1.089 199 L CA 0.084 54.877 54.840 -0.078 0.000 0.833 199 L CB 0.374 42.399 42.059 -0.056 0.000 1.170 199 L HN 0.750 nan 8.230 nan 0.000 0.442 200 G N 2.403 111.136 108.800 -0.113 0.000 2.400 200 G HA2 0.569 4.529 3.960 -0.000 0.000 0.333 200 G HA3 0.569 4.529 3.960 -0.000 0.000 0.333 200 G C -1.032 173.793 174.900 -0.124 0.000 1.143 200 G CA -0.259 44.781 45.100 -0.101 0.000 0.914 200 G HN 0.497 nan 8.290 nan 0.000 0.480 201 T N -0.420 114.021 114.554 -0.189 0.000 2.868 201 T HA 0.535 4.884 4.350 -0.000 0.000 0.306 201 T C -0.928 173.645 174.700 -0.212 0.000 1.224 201 T CA -0.632 61.300 62.100 -0.280 0.000 1.012 201 T CB 1.066 69.630 68.868 -0.507 0.000 1.221 201 T HN 0.605 nan 8.240 nan 0.000 0.499 202 H N 1.189 120.047 119.070 -0.354 0.000 2.570 202 H HA 0.591 5.147 4.556 -0.000 0.000 0.342 202 H C 0.031 175.060 175.328 -0.499 0.000 1.245 202 H CA -1.071 54.719 56.048 -0.429 0.000 1.318 202 H CB 1.457 31.093 29.762 -0.209 0.000 1.694 202 H HN 0.250 nan 8.280 nan 0.000 0.592 203 L N 1.602 122.534 121.223 -0.484 0.000 3.289 203 L HA 0.178 4.518 4.340 -0.000 0.000 0.291 203 L C -0.921 175.768 176.870 -0.303 0.000 1.279 203 L CA -0.244 54.352 54.840 -0.407 0.000 1.025 203 L CB 0.138 41.925 42.059 -0.454 0.000 1.413 203 L HN 0.516 nan 8.230 nan 0.000 0.593 204 Y N 0.840 121.027 120.300 -0.189 0.000 2.587 204 Y HA 0.328 4.878 4.550 -0.000 0.000 0.344 204 Y C 1.568 177.410 175.900 -0.097 0.000 1.061 204 Y CA 0.824 58.821 58.100 -0.172 0.000 1.370 204 Y CB 0.537 38.890 38.460 -0.179 0.000 1.163 204 Y HN 0.357 nan 8.280 nan 0.000 0.527 205 G N 2.175 111.047 108.800 0.120 0.000 2.179 205 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 205 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 205 G C 0.211 175.170 174.900 0.099 0.000 0.977 205 G CA 0.180 45.347 45.100 0.111 0.000 0.641 205 G HN 0.578 nan 8.290 nan 0.000 0.533 206 T N 2.294 116.912 114.554 0.107 0.000 2.799 206 T HA 0.415 4.765 4.350 -0.000 0.000 0.296 206 T C 0.678 175.569 174.700 0.318 0.000 0.947 206 T CA 0.116 62.318 62.100 0.170 0.000 1.141 206 T CB 1.037 69.987 68.868 0.137 0.000 0.891 206 T HN 0.479 nan 8.240 nan 0.000 0.533 207 Q N 1.890 121.817 119.800 0.212 0.000 2.394 207 Q HA 0.144 4.484 4.340 -0.000 0.000 0.248 207 Q C 1.357 177.420 176.000 0.104 0.000 0.992 207 Q CA -0.557 55.330 55.803 0.141 0.000 0.888 207 Q CB 0.812 29.596 28.738 0.076 0.000 1.257 207 Q HN 0.430 nan 8.270 nan 0.000 0.462 208 V N 1.339 121.142 119.914 -0.184 0.000 2.469 208 V HA -0.273 3.846 4.120 -0.000 0.000 0.251 208 V C 2.231 178.204 176.094 -0.202 0.000 1.064 208 V CA 2.239 64.183 62.300 -0.594 0.000 1.066 208 V CB -0.775 30.722 31.823 -0.543 0.000 0.667 208 V HN 0.929 nan 8.190 nan 0.000 0.461 209 S N -0.326 115.349 115.700 -0.043 0.000 2.469 209 S HA -0.193 4.277 4.470 -0.000 0.000 0.238 209 S C 1.609 176.253 174.600 0.072 0.000 0.998 209 S CA 0.911 59.121 58.200 0.018 0.000 0.957 209 S CB -0.263 62.947 63.200 0.016 0.000 0.764 209 S HN 0.614 nan 8.310 nan 0.000 0.514 210 Q N -0.495 119.394 119.800 0.149 0.000 2.247 210 Q HA 0.335 4.675 4.340 -0.000 0.000 0.204 210 Q C 0.574 176.728 176.000 0.256 0.000 0.872 210 Q CA -0.002 55.875 55.803 0.123 0.000 0.951 210 Q CB -0.310 28.474 28.738 0.076 0.000 1.099 210 Q HN 0.563 nan 8.270 nan 0.000 0.501 211 F N 1.182 121.172 119.950 0.068 0.000 2.206 211 F HA 0.084 4.610 4.527 -0.000 0.000 0.298 211 F C -1.097 174.772 175.800 0.115 0.000 1.090 211 F CA -0.657 57.450 58.000 0.179 0.000 1.323 211 F CB -1.496 37.583 39.000 0.131 0.000 1.028 211 F HN -0.012 nan 8.300 nan 0.000 0.492 212 P HA -0.039 nan 4.420 nan 0.000 0.272 212 P C -1.076 176.288 177.300 0.106 0.000 1.223 212 P CA 0.374 63.554 63.100 0.133 0.000 0.784 212 P CB 0.363 32.123 31.700 0.100 0.000 0.923 213 Y N 3.401 123.684 120.300 -0.028 0.000 2.541 213 Y HA 0.303 4.852 4.550 -0.000 0.000 0.350 213 Y C -2.241 173.679 175.900 0.034 0.000 1.075 213 Y CA -3.239 54.824 58.100 -0.062 0.000 1.302 213 Y CB 0.578 38.982 38.460 -0.093 0.000 1.094 213 Y HN 0.296 nan 8.280 nan 0.000 0.579 214 P HA -0.181 nan 4.420 nan 0.000 0.215 214 P C 1.848 179.129 177.300 -0.031 0.000 1.153 214 P CA 1.053 64.197 63.100 0.073 0.000 0.853 214 P CB 0.496 32.235 31.700 0.066 0.000 0.788 215 L N -1.686 119.490 121.223 -0.078 0.000 2.131 215 L HA -0.115 4.224 4.340 -0.000 0.000 0.210 215 L C 2.200 178.849 176.870 -0.369 0.000 1.092 215 L CA 1.626 56.339 54.840 -0.212 0.000 0.759 215 L CB -1.240 40.732 42.059 -0.145 0.000 0.903 215 L HN -0.143 nan 8.230 nan 0.000 0.435 216 F N -0.148 119.340 119.950 -0.770 0.000 2.206 216 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 216 F C 2.231 177.879 175.800 -0.253 0.000 1.090 216 F CA 1.340 59.008 58.000 -0.552 0.000 1.323 216 F CB -0.164 38.499 39.000 -0.561 0.000 1.028 216 F HN -0.040 nan 8.300 nan 0.000 0.492 217 K N 0.261 120.568 120.400 -0.155 0.000 2.148 217 K HA -0.213 4.107 4.320 -0.000 0.000 0.204 217 K C 2.080 178.559 176.600 -0.201 0.000 1.050 217 K CA 1.371 57.569 56.287 -0.148 0.000 0.942 217 K CB -0.593 31.889 32.500 -0.030 0.000 0.724 217 K HN 0.473 nan 8.250 nan 0.000 0.446 218 Q N 0.937 120.626 119.800 -0.185 0.000 2.049 218 Q HA -0.077 4.263 4.340 -0.000 0.000 0.198 218 Q C 1.217 177.100 176.000 -0.195 0.000 0.971 218 Q CA 1.363 57.075 55.803 -0.152 0.000 0.833 218 Q CB 0.289 28.961 28.738 -0.110 0.000 0.896 218 Q HN 0.141 nan 8.270 nan 0.000 0.434 219 K N -1.338 118.908 120.400 -0.257 0.000 2.355 219 K HA 0.163 4.483 4.320 -0.000 0.000 0.198 219 K C 1.156 177.557 176.600 -0.332 0.000 1.039 219 K CA 0.396 56.540 56.287 -0.239 0.000 1.075 219 K CB 0.946 33.345 32.500 -0.169 0.000 0.870 219 K HN 0.166 nan 8.250 nan 0.000 0.540 220 G N 1.164 109.605 108.800 -0.597 0.000 3.314 220 G HA2 0.188 4.148 3.960 -0.000 0.000 0.238 220 G HA3 0.188 4.148 3.960 -0.000 0.000 0.238 220 G C 0.330 174.869 174.900 -0.602 0.000 1.184 220 G CA -0.239 44.339 45.100 -0.870 0.000 0.806 220 G HN 0.209 nan 8.290 nan 0.000 0.536 221 A N -0.236 122.365 122.820 -0.364 0.000 2.567 221 A HA 0.462 4.782 4.320 -0.000 0.000 0.240 221 A C 1.761 179.261 177.584 -0.141 0.000 1.053 221 A CA 1.022 52.931 52.037 -0.213 0.000 0.755 221 A CB -0.223 18.689 19.000 -0.145 0.000 0.978 221 A HN 1.667 nan 8.150 nan 0.000 0.507 222 G N 1.440 110.191 108.800 -0.081 0.000 2.179 222 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.260 222 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.260 222 G C 0.190 175.084 174.900 -0.010 0.000 0.977 222 G CA 0.712 45.790 45.100 -0.036 0.000 0.641 222 G HN 0.773 nan 8.290 nan 0.000 0.533 223 K N 0.669 121.068 120.400 -0.002 0.000 2.156 223 K HA 0.591 4.911 4.320 -0.000 0.000 0.254 223 K C -0.572 176.165 176.600 0.228 0.000 0.950 223 K CA -0.846 55.495 56.287 0.089 0.000 0.849 223 K CB 1.463 34.035 32.500 0.121 0.000 1.100 223 K HN 0.107 nan 8.250 nan 0.000 0.434 224 D N 0.706 121.207 120.400 0.169 0.000 2.312 224 D HA 0.377 5.017 4.640 -0.000 0.000 0.248 224 D C -0.852 175.548 176.300 0.166 0.000 1.086 224 D CA -0.361 53.760 54.000 0.202 0.000 0.948 224 D CB 0.772 41.637 40.800 0.109 0.000 1.162 224 D HN 0.092 nan 8.370 nan 0.000 0.446 225 L N 2.463 123.815 121.223 0.214 0.000 2.404 225 L HA 0.498 4.838 4.340 -0.000 0.000 0.272 225 L C -2.070 175.055 176.870 0.425 0.000 0.980 225 L CA -0.463 54.387 54.840 0.017 0.000 0.836 225 L CB 0.802 42.648 42.059 -0.355 0.000 1.238 225 L HN 0.294 nan 8.230 nan 0.000 0.408 226 W N 5.619 126.903 121.300 -0.026 0.000 2.819 226 W HA 0.560 5.220 4.660 -0.000 0.000 0.337 226 W C -0.373 175.962 176.519 -0.307 0.000 1.077 226 W CA -1.117 56.157 57.345 -0.117 0.000 1.226 226 W CB 1.875 31.169 29.460 -0.277 0.000 1.419 226 W HN 0.233 nan 8.180 nan 0.000 0.502 227 M N 3.533 122.866 119.600 -0.444 0.000 2.080 227 M HA 0.147 4.626 4.480 -0.000 0.000 0.350 227 M C 0.896 176.908 176.300 -0.479 0.000 1.143 227 M CA -0.029 54.759 55.300 -0.853 0.000 1.064 227 M CB 0.252 32.001 32.600 -1.418 0.000 1.429 227 M HN 0.647 nan 8.290 nan 0.000 0.418 228 T N 0.699 115.120 114.554 -0.221 0.000 3.081 228 T HA 0.270 4.619 4.350 -0.000 0.000 0.250 228 T C 0.408 175.058 174.700 -0.084 0.000 1.100 228 T CA 0.050 62.178 62.100 0.047 0.000 1.038 228 T CB 0.525 69.568 68.868 0.291 0.000 0.962 228 T HN 0.700 nan 8.240 nan 0.000 0.516 229 E N -0.343 119.563 120.200 -0.490 0.000 2.481 229 E HA 0.532 4.882 4.350 -0.000 0.000 0.301 229 E C -2.261 173.825 176.600 -0.858 0.000 0.948 229 E CA -0.562 55.439 56.400 -0.666 0.000 0.804 229 E CB 2.536 31.610 29.700 -1.043 0.000 1.265 229 E HN 0.057 nan 8.360 nan 0.000 0.406 230 V N 3.901 123.345 119.914 -0.782 0.000 3.264 230 V HA 0.594 4.714 4.120 -0.000 0.000 0.294 230 V C -2.026 173.486 176.094 -0.971 0.000 1.429 230 V CA -0.611 61.002 62.300 -1.146 0.000 1.053 230 V CB 2.090 33.322 31.823 -0.986 0.000 1.128 230 V HN 0.645 nan 8.190 nan 0.000 0.452 231 Y N 2.373 122.195 120.300 -0.797 0.000 2.570 231 Y HA 0.916 5.466 4.550 -0.000 0.000 0.345 231 Y C -1.208 174.424 175.900 -0.446 0.000 1.014 231 Y CA -2.028 55.423 58.100 -1.083 0.000 1.063 231 Y CB 1.470 39.642 38.460 -0.480 0.000 1.272 231 Y HN 0.727 nan 8.280 nan 0.000 0.477 232 Y N 2.525 122.751 120.300 -0.122 0.000 2.465 232 Y HA 0.375 4.924 4.550 -0.000 0.000 0.323 232 Y C -2.588 173.482 175.900 0.284 0.000 1.191 232 Y CA -1.990 56.105 58.100 -0.008 0.000 1.082 232 Y CB 2.794 40.994 38.460 -0.433 0.000 1.334 232 Y HN 0.487 nan 8.280 nan 0.000 0.449 233 P HA 0.116 nan 4.420 nan 0.000 0.251 233 P C -1.194 175.936 177.300 -0.282 0.000 1.223 233 P CA 0.836 63.419 63.100 -0.862 0.000 0.796 233 P CB 0.477 31.775 31.700 -0.671 0.000 1.068 234 N N -1.598 117.103 118.700 0.003 0.000 3.116 234 N HA 0.171 4.911 4.740 -0.000 0.000 0.244 234 N C -0.614 174.829 175.510 -0.112 0.000 1.485 234 N CA -0.691 52.380 53.050 0.036 0.000 0.884 234 N CB -0.032 38.431 38.487 -0.040 0.000 1.415 234 N HN -0.241 nan 8.380 nan 0.000 0.524 235 S N -1.854 113.537 115.700 -0.516 0.000 2.526 235 S HA 0.288 4.757 4.470 -0.000 0.000 0.245 235 S C -0.875 173.367 174.600 -0.597 0.000 1.103 235 S CA -0.713 56.761 58.200 -1.211 0.000 1.095 235 S CB -0.851 61.045 63.200 -2.175 0.000 0.826 235 S HN 0.483 nan 8.310 nan 0.000 0.468 236 D N 3.224 123.504 120.400 -0.201 0.000 2.455 236 D HA 0.142 4.782 4.640 -0.000 0.000 0.241 236 D C 0.174 176.501 176.300 0.045 0.000 1.138 236 D CA 0.644 54.608 54.000 -0.060 0.000 0.877 236 D CB 0.845 41.642 40.800 -0.003 0.000 1.187 236 D HN 0.234 nan 8.370 nan 0.000 0.451 237 T N 3.495 118.081 114.554 0.052 0.000 2.908 237 T HA -0.030 4.320 4.350 -0.000 0.000 0.301 237 T C 0.734 175.500 174.700 0.109 0.000 1.019 237 T CA -0.130 62.036 62.100 0.110 0.000 1.152 237 T CB 0.059 68.971 68.868 0.073 0.000 0.966 237 T HN 0.339 nan 8.240 nan 0.000 0.540 238 N N 1.146 119.925 118.700 0.133 0.000 2.735 238 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 238 N C 1.041 176.617 175.510 0.110 0.000 1.083 238 N CA 1.097 54.209 53.050 0.104 0.000 0.703 238 N CB -1.316 37.215 38.487 0.072 0.000 1.005 238 N HN 0.834 nan 8.380 nan 0.000 0.550 239 S N -2.150 113.638 115.700 0.147 0.000 2.548 239 S HA 0.340 4.809 4.470 -0.000 0.000 0.215 239 S C 1.863 176.557 174.600 0.156 0.000 0.976 239 S CA 0.290 58.575 58.200 0.141 0.000 0.908 239 S CB 0.473 63.760 63.200 0.145 0.000 0.781 239 S HN 0.453 nan 8.310 nan 0.000 0.519 240 A N 1.892 124.805 122.820 0.155 0.000 2.070 240 A HA -0.032 4.288 4.320 -0.000 0.000 0.220 240 A C 1.599 179.270 177.584 0.145 0.000 1.159 240 A CA 1.464 53.584 52.037 0.139 0.000 0.656 240 A CB -0.402 18.646 19.000 0.079 0.000 0.800 240 A HN 0.454 nan 8.150 nan 0.000 0.453 241 D N -0.773 119.716 120.400 0.147 0.000 2.349 241 D HA 0.097 4.737 4.640 -0.000 0.000 0.214 241 D C 0.286 176.723 176.300 0.229 0.000 1.063 241 D CA 0.004 54.114 54.000 0.184 0.000 0.847 241 D CB 0.021 40.902 40.800 0.135 0.000 0.933 241 D HN 0.360 nan 8.370 nan 0.000 0.513 242 R N 0.529 121.145 120.500 0.193 0.000 2.522 242 R HA 0.076 4.416 4.340 -0.000 0.000 0.284 242 R C -0.147 176.307 176.300 0.256 0.000 1.032 242 R CA 0.271 56.483 56.100 0.187 0.000 1.049 242 R CB 0.858 31.230 30.300 0.120 0.000 0.956 242 R HN 0.114 nan 8.270 nan 0.000 0.422 243 W N 5.466 126.802 121.300 0.060 0.000 2.785 243 W HA 0.281 4.941 4.660 -0.000 0.000 0.333 243 W C -1.849 174.701 176.519 0.051 0.000 1.062 243 W CA -2.127 55.253 57.345 0.059 0.000 1.233 243 W CB 1.931 31.422 29.460 0.052 0.000 1.413 243 W HN 0.529 nan 8.180 nan 0.000 0.489 244 P HA -0.001 nan 4.420 nan 0.000 0.257 244 P C 0.814 177.775 177.300 -0.565 0.000 1.281 244 P CA 0.524 63.156 63.100 -0.780 0.000 0.826 244 P CB 0.147 31.600 31.700 -0.411 0.000 1.237 245 E N 1.373 121.428 120.200 -0.242 0.000 2.130 245 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 245 E C 1.780 178.285 176.600 -0.157 0.000 0.998 245 E CA 1.250 57.566 56.400 -0.139 0.000 0.806 245 E CB -0.237 29.444 29.700 -0.032 0.000 0.738 245 E HN 0.245 nan 8.360 nan 0.000 0.459 246 A N 0.805 123.503 122.820 -0.203 0.000 2.070 246 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 246 A C 2.103 179.579 177.584 -0.179 0.000 1.159 246 A CA 0.810 52.788 52.037 -0.098 0.000 0.656 246 A CB -0.502 18.555 19.000 0.095 0.000 0.800 246 A HN 0.319 nan 8.150 nan 0.000 0.453 247 L N -0.526 120.424 121.223 -0.455 0.000 2.362 247 L HA -0.164 4.176 4.340 -0.000 0.000 0.219 247 L C 1.525 178.369 176.870 -0.044 0.000 1.134 247 L CA 0.821 55.493 54.840 -0.281 0.000 0.807 247 L CB -0.485 41.352 42.059 -0.369 0.000 0.927 247 L HN 0.252 nan 8.230 nan 0.000 0.447 248 D N -0.473 119.929 120.400 0.004 0.000 2.218 248 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 248 D C 2.267 178.778 176.300 0.353 0.000 0.976 248 D CA 0.917 55.028 54.000 0.185 0.000 0.853 248 D CB -0.032 40.865 40.800 0.163 0.000 0.939 248 D HN 0.116 nan 8.370 nan 0.000 0.481 249 V N 1.008 121.100 119.914 0.297 0.000 2.307 249 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 249 V C 2.569 178.804 176.094 0.235 0.000 1.045 249 V CA 1.926 64.444 62.300 0.362 0.000 1.024 249 V CB -0.675 31.318 31.823 0.284 0.000 0.651 249 V HN 0.280 nan 8.190 nan 0.000 0.449 250 S N -0.246 115.578 115.700 0.206 0.000 2.383 250 S HA -0.296 4.173 4.470 -0.000 0.000 0.227 250 S C 1.979 176.720 174.600 0.235 0.000 1.026 250 S CA 1.583 59.955 58.200 0.286 0.000 0.981 250 S CB -0.519 62.881 63.200 0.333 0.000 0.818 250 S HN 0.657 nan 8.310 nan 0.000 0.472 251 Q N 0.625 120.515 119.800 0.150 0.000 2.167 251 Q HA -0.227 4.112 4.340 -0.000 0.000 0.202 251 Q C 2.157 178.197 176.000 0.066 0.000 0.970 251 Q CA 1.354 57.188 55.803 0.051 0.000 0.855 251 Q CB -0.368 28.330 28.738 -0.067 0.000 0.911 251 Q HN 0.846 nan 8.270 nan 0.000 0.438 252 H N -0.043 118.996 119.070 -0.052 0.000 2.363 252 H HA -0.046 4.510 4.556 -0.000 0.000 0.301 252 H C 2.102 177.373 175.328 -0.095 0.000 1.074 252 H CA 1.330 57.272 56.048 -0.176 0.000 1.354 252 H CB 0.151 29.687 29.762 -0.378 0.000 1.397 252 H HN 0.275 nan 8.280 nan 0.000 0.516 253 I N 0.015 120.423 120.570 -0.269 0.000 2.226 253 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 253 I C 2.627 178.521 176.117 -0.372 0.000 1.100 253 I CA 1.453 62.322 61.300 -0.719 0.000 1.374 253 I CB -0.441 36.808 38.000 -1.251 0.000 1.057 253 I HN 0.334 nan 8.210 nan 0.000 0.413 254 H N 1.569 120.534 119.070 -0.175 0.000 2.319 254 H HA -0.211 4.345 4.556 -0.000 0.000 0.297 254 H C 2.099 177.475 175.328 0.080 0.000 1.097 254 H CA 2.270 58.383 56.048 0.107 0.000 1.285 254 H CB -0.005 29.889 29.762 0.220 0.000 1.368 254 H HN 0.211 nan 8.280 nan 0.000 0.495 255 N N 0.286 119.028 118.700 0.070 0.000 2.120 255 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 255 N C 2.051 177.705 175.510 0.240 0.000 1.024 255 N CA 1.264 54.328 53.050 0.024 0.000 0.852 255 N CB -0.712 37.671 38.487 -0.173 0.000 1.003 255 N HN 0.562 nan 8.380 nan 0.000 0.424 256 A N 1.515 124.491 122.820 0.259 0.000 1.883 256 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 256 A C 2.229 180.016 177.584 0.340 0.000 1.186 256 A CA 1.407 53.668 52.037 0.374 0.000 0.624 256 A CB -0.377 18.733 19.000 0.184 0.000 0.822 256 A HN 0.113 nan 8.150 nan 0.000 0.444 257 M N -0.654 119.042 119.600 0.161 0.000 2.086 257 M HA -0.090 4.390 4.480 -0.000 0.000 0.261 257 M C 2.128 178.485 176.300 0.095 0.000 1.067 257 M CA 1.459 56.862 55.300 0.171 0.000 1.116 257 M CB -1.191 31.565 32.600 0.260 0.000 1.348 257 M HN 0.266 nan 8.290 nan 0.000 0.407 258 V N -0.593 119.310 119.914 -0.019 0.000 2.672 258 V HA -0.062 4.058 4.120 -0.000 0.000 0.242 258 V C 2.227 178.330 176.094 0.015 0.000 1.059 258 V CA 1.019 63.284 62.300 -0.059 0.000 1.081 258 V CB -0.322 31.357 31.823 -0.241 0.000 0.752 258 V HN 0.314 nan 8.190 nan 0.000 0.472 259 E N 0.842 121.081 120.200 0.064 0.000 2.190 259 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 259 E C 2.122 178.834 176.600 0.186 0.000 0.978 259 E CA 1.173 57.644 56.400 0.117 0.000 0.839 259 E CB -0.125 29.615 29.700 0.066 0.000 0.787 259 E HN 0.568 nan 8.360 nan 0.000 0.473 260 G N 0.727 109.661 108.800 0.223 0.000 2.887 260 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.211 260 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.211 260 G C 0.066 174.734 174.900 -0.387 0.000 1.152 260 G CA -0.071 44.985 45.100 -0.073 0.000 0.769 260 G HN -0.002 nan 8.290 nan 0.000 0.541 261 D N -0.520 119.810 120.400 -0.117 0.000 2.811 261 D HA -0.155 4.485 4.640 -0.000 0.000 0.231 261 D C -0.264 175.955 176.300 -0.134 0.000 1.157 261 D CA 0.744 54.696 54.000 -0.079 0.000 0.716 261 D CB -1.378 39.401 40.800 -0.035 0.000 1.077 261 D HN 0.271 nan 8.370 nan 0.000 0.428 262 F N 0.406 120.353 119.950 -0.005 0.000 2.471 262 F HA 0.109 4.636 4.527 -0.000 0.000 0.353 262 F C 2.148 177.901 175.800 -0.079 0.000 1.113 262 F CA 0.217 58.172 58.000 -0.074 0.000 1.262 262 F CB 0.567 39.479 39.000 -0.147 0.000 1.146 262 F HN -0.145 nan 8.300 nan 0.000 0.578 263 Q N 1.686 121.553 119.800 0.111 0.000 2.356 263 Q HA 0.432 4.771 4.340 -0.000 0.000 0.205 263 Q C -0.230 175.504 176.000 -0.444 0.000 0.901 263 Q CA 0.062 55.821 55.803 -0.073 0.000 0.938 263 Q CB 0.631 29.404 28.738 0.059 0.000 1.081 263 Q HN 0.593 nan 8.270 nan 0.000 0.517 264 A N 0.511 123.004 122.820 -0.545 0.000 2.520 264 A HA 0.587 4.907 4.320 -0.000 0.000 0.298 264 A C -2.229 175.036 177.584 -0.532 0.000 1.051 264 A CA -0.501 51.019 52.037 -0.862 0.000 0.690 264 A CB 1.054 19.109 19.000 -1.575 0.000 1.281 264 A HN 0.229 nan 8.150 nan 0.000 0.402 265 Y N 1.890 121.818 120.300 -0.620 0.000 2.329 265 Y HA 0.576 5.126 4.550 -0.000 0.000 0.328 265 Y C -1.348 174.420 175.900 -0.220 0.000 0.992 265 Y CA -0.573 57.314 58.100 -0.354 0.000 1.151 265 Y CB 1.883 40.244 38.460 -0.165 0.000 1.150 265 Y HN 0.535 nan 8.280 nan 0.000 0.450 266 V N 6.850 126.576 119.914 -0.314 0.000 2.376 266 V HA 0.141 4.261 4.120 -0.000 0.000 0.287 266 V C -0.222 175.827 176.094 -0.075 0.000 1.015 266 V CA -1.006 61.237 62.300 -0.094 0.000 0.834 266 V CB 1.009 32.862 31.823 0.050 0.000 1.001 266 V HN 0.830 nan 8.190 nan 0.000 0.428 267 W N 4.515 125.770 121.300 -0.075 0.000 2.034 267 W HA 0.136 4.796 4.660 -0.000 0.000 0.357 267 W C 0.747 177.382 176.519 0.194 0.000 1.326 267 W CA -0.164 57.225 57.345 0.073 0.000 1.318 267 W CB 0.744 30.309 29.460 0.175 0.000 1.193 267 W HN 0.706 nan 8.180 nan 0.000 0.620 268 W N 1.755 122.946 121.300 -0.182 0.000 1.622 268 W HA -0.015 4.645 4.660 -0.000 0.000 0.567 268 W C -0.260 176.460 176.519 0.335 0.000 1.934 268 W CA -0.288 57.048 57.345 -0.015 0.000 2.156 268 W CB -0.701 28.707 29.460 -0.087 0.000 2.573 268 W HN 0.103 nan 8.180 nan 0.000 0.828 269 Y N 1.993 122.142 120.300 -0.252 0.000 2.805 269 Y HA -0.141 4.409 4.550 -0.000 0.000 0.331 269 Y C 1.374 177.345 175.900 0.119 0.000 1.241 269 Y CA 0.545 58.504 58.100 -0.235 0.000 1.546 269 Y CB -0.365 37.876 38.460 -0.365 0.000 1.248 269 Y HN 0.127 nan 8.280 nan 0.000 0.559 270 I N 1.415 122.131 120.570 0.243 0.000 2.163 270 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 270 I C 1.489 177.620 176.117 0.024 0.000 1.085 270 I CA 1.363 62.766 61.300 0.173 0.000 1.347 270 I CB -0.087 37.991 38.000 0.129 0.000 1.044 270 I HN 0.440 nan 8.210 nan 0.000 0.408 271 R N 1.447 121.932 120.500 -0.026 0.000 2.265 271 R HA 0.537 4.877 4.340 -0.000 0.000 0.328 271 R C -0.988 175.246 176.300 -0.110 0.000 0.969 271 R CA -0.383 55.660 56.100 -0.094 0.000 0.832 271 R CB 0.952 31.184 30.300 -0.114 0.000 1.139 271 R HN 0.057 nan 8.270 nan 0.000 0.457 272 R N 0.548 120.964 120.500 -0.139 0.000 2.753 272 R HA 0.020 4.360 4.340 -0.000 0.000 0.272 272 R C 0.327 176.511 176.300 -0.194 0.000 1.034 272 R CA 0.028 56.008 56.100 -0.200 0.000 0.869 272 R CB 1.071 31.156 30.300 -0.359 0.000 1.264 272 R HN 0.644 nan 8.270 nan 0.000 0.481 273 S N 0.513 116.154 115.700 -0.098 0.000 2.507 273 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 273 S C 1.081 175.737 174.600 0.094 0.000 0.988 273 S CA 1.394 59.605 58.200 0.018 0.000 0.944 273 S CB -0.329 62.924 63.200 0.088 0.000 0.762 273 S HN 0.668 nan 8.310 nan 0.000 0.526 274 Y N -0.482 119.901 120.300 0.137 0.000 2.531 274 Y HA 0.740 5.290 4.550 -0.000 0.000 0.249 274 Y C 0.788 176.867 175.900 0.299 0.000 1.168 274 Y CA -1.156 57.055 58.100 0.185 0.000 1.226 274 Y CB -0.457 38.091 38.460 0.147 0.000 1.177 274 Y HN 0.198 nan 8.280 nan 0.000 0.527 275 G N 1.253 109.998 108.800 -0.092 0.000 2.613 275 G HA2 0.392 4.352 3.960 -0.000 0.000 0.303 275 G HA3 0.392 4.352 3.960 -0.000 0.000 0.303 275 G C -1.869 172.875 174.900 -0.260 0.000 1.312 275 G CA -1.867 43.180 45.100 -0.088 0.000 1.036 275 G HN -0.067 nan 8.290 nan 0.000 0.513 276 P HA -0.006 nan 4.420 nan 0.000 0.225 276 P C 0.540 177.665 177.300 -0.291 0.000 1.156 276 P CA 0.985 63.875 63.100 -0.350 0.000 0.787 276 P CB 0.372 31.922 31.700 -0.250 0.000 0.802 277 M N -0.023 119.433 119.600 -0.239 0.000 2.243 277 M HA 0.297 4.777 4.480 -0.000 0.000 0.324 277 M C -0.398 175.807 176.300 -0.158 0.000 1.031 277 M CA -0.756 54.408 55.300 -0.225 0.000 0.949 277 M CB 2.022 34.478 32.600 -0.240 0.000 1.615 277 M HN -0.308 nan 8.290 nan 0.000 0.430 278 K N 2.270 122.591 120.400 -0.131 0.000 2.120 278 K HA 0.138 4.458 4.320 -0.000 0.000 0.245 278 K C 0.651 177.201 176.600 -0.084 0.000 1.024 278 K CA -0.668 55.567 56.287 -0.086 0.000 0.906 278 K CB 0.615 33.083 32.500 -0.053 0.000 1.051 278 K HN 0.620 nan 8.250 nan 0.000 0.491 279 E N 1.498 121.661 120.200 -0.062 0.000 2.204 279 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 279 E C 1.050 177.617 176.600 -0.055 0.000 0.990 279 E CA 1.296 57.661 56.400 -0.059 0.000 0.821 279 E CB -0.153 29.522 29.700 -0.041 0.000 0.750 279 E HN 0.610 nan 8.360 nan 0.000 0.477 280 D N -0.588 119.783 120.400 -0.048 0.000 2.363 280 D HA 0.007 4.647 4.640 -0.000 0.000 0.226 280 D C 1.287 177.552 176.300 -0.060 0.000 1.020 280 D CA 0.810 54.783 54.000 -0.045 0.000 0.892 280 D CB -0.120 40.662 40.800 -0.031 0.000 0.900 280 D HN 0.174 nan 8.370 nan 0.000 0.531 281 G N -0.134 108.617 108.800 -0.082 0.000 2.176 281 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.253 281 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.253 281 G C 0.481 175.306 174.900 -0.126 0.000 0.979 281 G CA 0.643 45.679 45.100 -0.106 0.000 0.641 281 G HN 0.819 nan 8.290 nan 0.000 0.530 282 T N -1.034 113.455 114.554 -0.108 0.000 2.927 282 T HA 0.726 5.076 4.350 -0.000 0.000 0.281 282 T C 0.621 175.218 174.700 -0.172 0.000 0.998 282 T CA -0.828 61.204 62.100 -0.114 0.000 1.019 282 T CB 1.977 70.812 68.868 -0.055 0.000 1.061 282 T HN 0.456 nan 8.240 nan 0.000 0.518 283 I N 2.876 123.303 120.570 -0.239 0.000 2.496 283 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 283 I C 1.270 177.196 176.117 -0.318 0.000 1.080 283 I CA -0.413 60.621 61.300 -0.443 0.000 1.404 283 I CB 0.985 38.480 38.000 -0.842 0.000 1.403 283 I HN 0.897 nan 8.210 nan 0.000 0.539 284 S N 6.316 121.866 115.700 -0.252 0.000 2.669 284 S HA 0.302 4.772 4.470 -0.000 0.000 0.270 284 S C 1.048 175.692 174.600 0.073 0.000 1.225 284 S CA -0.777 57.393 58.200 -0.049 0.000 0.991 284 S CB 1.472 64.649 63.200 -0.039 0.000 0.987 284 S HN 0.488 nan 8.310 nan 0.000 0.552 285 K N 1.079 121.630 120.400 0.252 0.000 2.103 285 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 285 K C 2.224 179.026 176.600 0.336 0.000 1.048 285 K CA 1.406 57.950 56.287 0.428 0.000 0.930 285 K CB -0.481 32.332 32.500 0.521 0.000 0.716 285 K HN 0.635 nan 8.250 nan 0.000 0.444 286 R N -0.312 120.288 120.500 0.167 0.000 2.096 286 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 286 R C 2.481 178.755 176.300 -0.044 0.000 1.127 286 R CA 1.340 57.473 56.100 0.054 0.000 0.968 286 R CB -0.584 29.699 30.300 -0.029 0.000 0.861 286 R HN 0.317 nan 8.270 nan 0.000 0.440 287 G N 0.136 108.856 108.800 -0.133 0.000 2.418 287 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 287 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 287 G C 0.939 175.744 174.900 -0.158 0.000 1.158 287 G CA 0.633 45.595 45.100 -0.229 0.000 0.771 287 G HN 0.257 nan 8.290 nan 0.000 0.545 288 Y N 1.271 121.602 120.300 0.051 0.000 2.224 288 Y HA -0.094 4.456 4.550 -0.000 0.000 0.289 288 Y C 2.838 178.897 175.900 0.265 0.000 1.146 288 Y CA 1.079 59.251 58.100 0.120 0.000 1.182 288 Y CB -0.402 38.148 38.460 0.149 0.000 0.983 288 Y HN 0.168 nan 8.280 nan 0.000 0.524 289 N N -0.148 118.784 118.700 0.386 0.000 2.069 289 N HA -0.206 4.534 4.740 -0.000 0.000 0.191 289 N C 1.788 177.482 175.510 0.307 0.000 1.031 289 N CA 1.817 55.066 53.050 0.332 0.000 0.852 289 N CB -0.328 38.300 38.487 0.235 0.000 1.018 289 N HN 0.403 nan 8.380 nan 0.000 0.423 290 M N 0.580 120.294 119.600 0.191 0.000 2.159 290 M HA -0.088 4.391 4.480 -0.000 0.000 0.263 290 M C 2.346 178.743 176.300 0.162 0.000 1.063 290 M CA 1.093 56.494 55.300 0.168 0.000 1.110 290 M CB -0.304 32.398 32.600 0.171 0.000 1.374 290 M HN 0.119 nan 8.290 nan 0.000 0.411 291 A N -0.634 122.259 122.820 0.121 0.000 2.019 291 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 291 A C 1.787 179.354 177.584 -0.029 0.000 1.164 291 A CA 1.294 53.321 52.037 -0.016 0.000 0.644 291 A CB -1.135 17.814 19.000 -0.083 0.000 0.805 291 A HN 0.490 nan 8.150 nan 0.000 0.449 292 H N -2.013 117.101 119.070 0.073 0.000 2.457 292 H HA -0.128 4.428 4.556 -0.000 0.000 0.297 292 H C 1.499 176.687 175.328 -0.233 0.000 1.092 292 H CA 1.851 57.901 56.048 0.002 0.000 1.309 292 H CB -0.054 29.648 29.762 -0.100 0.000 1.382 292 H HN 0.662 nan 8.280 nan 0.000 0.535 293 F N 0.109 119.970 119.950 -0.149 0.000 2.243 293 F HA -0.097 4.429 4.527 -0.000 0.000 0.287 293 F C 2.917 178.300 175.800 -0.696 0.000 1.067 293 F CA 0.797 58.452 58.000 -0.574 0.000 1.304 293 F CB -0.429 37.889 39.000 -1.136 0.000 1.087 293 F HN 0.039 nan 8.300 nan 0.000 0.513 294 S N 0.452 115.894 115.700 -0.429 0.000 2.382 294 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 294 S C 1.761 176.226 174.600 -0.225 0.000 1.027 294 S CA 1.096 59.155 58.200 -0.234 0.000 0.991 294 S CB -0.604 62.671 63.200 0.125 0.000 0.823 294 S HN 0.344 nan 8.310 nan 0.000 0.469 295 K N -0.079 120.067 120.400 -0.425 0.000 2.217 295 K HA 0.107 4.427 4.320 -0.000 0.000 0.202 295 K C 1.091 177.154 176.600 -0.896 0.000 1.051 295 K CA 1.216 57.043 56.287 -0.767 0.000 0.952 295 K CB -0.178 31.591 32.500 -1.218 0.000 0.736 295 K HN 0.497 nan 8.250 nan 0.000 0.453 296 F N -0.510 119.255 119.950 -0.308 0.000 2.637 296 F HA 0.095 4.622 4.527 -0.000 0.000 0.284 296 F C 0.756 176.358 175.800 -0.329 0.000 1.105 296 F CA -0.287 57.545 58.000 -0.280 0.000 1.356 296 F CB 0.450 39.295 39.000 -0.258 0.000 1.096 296 F HN -0.373 nan 8.300 nan 0.000 0.616 297 V N 4.100 123.892 119.914 -0.202 0.000 2.258 297 V HA 0.290 4.410 4.120 -0.000 0.000 0.258 297 V C 0.089 175.947 176.094 -0.394 0.000 1.121 297 V CA -0.655 61.444 62.300 -0.336 0.000 0.942 297 V CB -0.523 31.157 31.823 -0.238 0.000 1.170 297 V HN 0.027 nan 8.190 nan 0.000 0.487 298 R N 4.252 124.169 120.500 -0.973 0.000 2.543 298 R HA 0.435 4.775 4.340 -0.000 0.000 0.268 298 R C -2.554 173.614 176.300 -0.220 0.000 1.067 298 R CA -2.781 53.019 56.100 -0.500 0.000 1.142 298 R CB -0.039 30.005 30.300 -0.426 0.000 1.110 298 R HN 0.239 nan 8.270 nan 0.000 0.549 299 P HA 0.018 nan 4.420 nan 0.000 0.264 299 P C 0.627 178.008 177.300 0.135 0.000 1.183 299 P CA 1.062 64.167 63.100 0.009 0.000 0.763 299 P CB 0.371 32.063 31.700 -0.013 0.000 0.807 300 G N 1.336 110.231 108.800 0.158 0.000 2.217 300 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.246 300 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.246 300 G C 0.128 175.214 174.900 0.310 0.000 0.990 300 G CA -0.437 44.789 45.100 0.211 0.000 0.627 300 G HN 0.479 nan 8.290 nan 0.000 0.522 301 Y N -0.145 120.223 120.300 0.112 0.000 2.511 301 Y HA 0.364 4.914 4.550 -0.000 0.000 0.347 301 Y C 0.981 176.991 175.900 0.183 0.000 1.257 301 Y CA -0.327 57.868 58.100 0.159 0.000 1.469 301 Y CB 0.945 39.523 38.460 0.198 0.000 1.353 301 Y HN 0.055 nan 8.280 nan 0.000 0.617 302 V N 3.435 123.547 119.914 0.329 0.000 2.540 302 V HA 0.306 4.426 4.120 -0.000 0.000 0.302 302 V C -0.157 176.114 176.094 0.295 0.000 1.035 302 V CA -1.216 61.238 62.300 0.257 0.000 0.873 302 V CB 1.593 33.504 31.823 0.146 0.000 0.992 302 V HN 0.674 nan 8.190 nan 0.000 0.428 303 R N 4.457 125.130 120.500 0.289 0.000 2.590 303 R HA 0.461 4.801 4.340 -0.000 0.000 0.274 303 R C -0.441 175.861 176.300 0.003 0.000 1.061 303 R CA -0.019 56.128 56.100 0.079 0.000 1.081 303 R CB 0.461 30.803 30.300 0.070 0.000 0.984 303 R HN 0.813 nan 8.270 nan 0.000 0.448 304 I N -0.652 119.865 120.570 -0.089 0.000 2.846 304 I HA 0.408 4.578 4.170 -0.000 0.000 0.307 304 I C -0.692 175.393 176.117 -0.054 0.000 1.053 304 I CA -1.322 59.957 61.300 -0.035 0.000 1.050 304 I CB 1.810 39.809 38.000 -0.002 0.000 1.239 304 I HN 0.452 nan 8.210 nan 0.000 0.439 305 D N 2.838 123.226 120.400 -0.018 0.000 2.493 305 D HA 0.502 5.142 4.640 -0.000 0.000 0.240 305 D C -0.513 175.782 176.300 -0.007 0.000 1.142 305 D CA 0.784 54.777 54.000 -0.011 0.000 0.872 305 D CB 0.832 41.631 40.800 -0.001 0.000 1.173 305 D HN 0.925 nan 8.370 nan 0.000 0.467 306 A N 2.537 125.358 122.820 0.002 0.000 2.547 306 A HA 0.459 4.778 4.320 -0.000 0.000 0.297 306 A C -0.263 177.340 177.584 0.032 0.000 1.056 306 A CA -0.864 51.185 52.037 0.021 0.000 0.688 306 A CB 1.120 20.148 19.000 0.046 0.000 1.282 306 A HN 0.408 nan 8.150 nan 0.000 0.400 307 T N 2.724 117.283 114.554 0.008 0.000 2.738 307 T HA 0.046 4.396 4.350 -0.000 0.000 0.277 307 T C 1.558 176.284 174.700 0.043 0.000 0.981 307 T CA 1.096 63.193 62.100 -0.005 0.000 1.211 307 T CB 0.105 68.931 68.868 -0.070 0.000 0.932 307 T HN 0.753 nan 8.240 nan 0.000 0.522 308 K N 3.413 123.862 120.400 0.083 0.000 2.186 308 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 308 K C 0.970 177.660 176.600 0.149 0.000 1.052 308 K CA 0.872 57.284 56.287 0.208 0.000 0.965 308 K CB 0.367 33.011 32.500 0.240 0.000 0.746 308 K HN 0.557 nan 8.250 nan 0.000 0.457 309 N N 0.944 119.633 118.700 -0.017 0.000 2.697 309 N HA 0.163 4.903 4.740 -0.000 0.000 0.253 309 N C -2.189 173.193 175.510 -0.213 0.000 1.604 309 N CA -1.081 51.829 53.050 -0.234 0.000 0.772 309 N CB 1.332 39.718 38.487 -0.169 0.000 1.267 309 N HN -0.037 nan 8.380 nan 0.000 0.510 310 P HA 0.057 nan 4.420 nan 0.000 0.225 310 P C -0.447 176.754 177.300 -0.165 0.000 1.156 310 P CA 0.748 63.745 63.100 -0.172 0.000 0.787 310 P CB 0.393 31.965 31.700 -0.214 0.000 0.802 311 N N -1.127 117.459 118.700 -0.190 0.000 2.416 311 N HA 0.375 5.115 4.740 -0.000 0.000 0.276 311 N C -0.953 174.449 175.510 -0.181 0.000 1.261 311 N CA -0.618 52.344 53.050 -0.147 0.000 0.790 311 N CB 2.211 40.632 38.487 -0.111 0.000 1.554 311 N HN -0.140 nan 8.380 nan 0.000 0.481 312 A N 0.897 123.647 122.820 -0.117 0.000 2.567 312 A HA 0.121 4.441 4.320 -0.000 0.000 0.240 312 A C 0.521 178.042 177.584 -0.105 0.000 1.053 312 A CA 0.573 52.550 52.037 -0.100 0.000 0.755 312 A CB -0.867 18.110 19.000 -0.039 0.000 0.978 312 A HN 0.928 nan 8.150 nan 0.000 0.507 313 N N -1.082 117.552 118.700 -0.111 0.000 2.878 313 N HA -0.158 4.582 4.740 -0.000 0.000 0.247 313 N C -0.559 174.919 175.510 -0.054 0.000 1.021 313 N CA 0.838 53.904 53.050 0.027 0.000 0.873 313 N CB -1.591 36.933 38.487 0.061 0.000 1.128 313 N HN 0.446 nan 8.380 nan 0.000 0.571 314 V N 0.902 120.616 119.914 -0.333 0.000 2.448 314 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 314 V C -0.596 175.165 176.094 -0.555 0.000 1.025 314 V CA -0.535 61.613 62.300 -0.253 0.000 0.859 314 V CB 0.897 32.626 31.823 -0.156 0.000 0.988 314 V HN 0.103 nan 8.190 nan 0.000 0.431 315 Y N 2.929 123.167 120.300 -0.103 0.000 2.391 315 Y HA 0.746 5.296 4.550 0.000 0.000 0.341 315 Y C -0.211 175.622 175.900 -0.113 0.000 0.965 315 Y CA -0.875 57.051 58.100 -0.290 0.000 1.067 315 Y CB 2.394 40.447 38.460 -0.677 0.000 1.199 315 Y HN 0.367 nan 8.280 nan 0.000 0.450 316 V N 2.790 122.828 119.914 0.207 0.000 2.709 316 V HA 0.735 4.855 4.120 -0.000 0.000 0.308 316 V C -0.799 175.587 176.094 0.486 0.000 1.062 316 V CA -0.796 61.712 62.300 0.346 0.000 0.901 316 V CB 2.035 34.016 31.823 0.263 0.000 1.003 316 V HN 0.814 nan 8.190 nan 0.000 0.425 317 S N 2.708 118.676 115.700 0.448 0.000 2.595 317 S HA 1.001 5.471 4.470 -0.000 0.000 0.281 317 S C -0.711 173.974 174.600 0.142 0.000 1.117 317 S CA -0.295 58.072 58.200 0.279 0.000 0.873 317 S CB 2.426 65.852 63.200 0.376 0.000 1.108 317 S HN 1.675 nan 8.310 nan 0.000 0.477 318 A N 0.863 123.530 122.820 -0.254 0.000 2.539 318 A HA 0.867 5.187 4.320 -0.000 0.000 0.296 318 A C -2.022 175.183 177.584 -0.631 0.000 1.073 318 A CA -0.811 51.114 52.037 -0.187 0.000 0.700 318 A CB 1.037 20.040 19.000 0.004 0.000 1.296 318 A HN 0.900 nan 8.150 nan 0.000 0.405 319 Y N 0.093 120.526 120.300 0.221 0.000 2.544 319 Y HA 0.579 5.129 4.550 -0.000 0.000 0.342 319 Y C -0.019 176.003 175.900 0.203 0.000 1.062 319 Y CA -0.860 57.391 58.100 0.252 0.000 1.023 319 Y CB 2.390 41.072 38.460 0.370 0.000 1.308 319 Y HN 0.775 nan 8.280 nan 0.000 0.457 320 K N 0.813 121.364 120.400 0.252 0.000 2.371 320 K HA 0.983 5.303 4.320 -0.000 0.000 0.251 320 K C -0.777 175.683 176.600 -0.234 0.000 0.934 320 K CA -0.921 55.393 56.287 0.045 0.000 0.798 320 K CB 2.615 35.131 32.500 0.025 0.000 1.204 320 K HN 0.880 nan 8.250 nan 0.000 0.427 321 G N 0.904 109.338 108.800 -0.610 0.000 2.519 321 G HA2 0.322 4.281 3.960 -0.000 0.000 0.292 321 G HA3 0.322 4.281 3.960 -0.000 0.000 0.292 321 G C -1.192 173.306 174.900 -0.670 0.000 1.507 321 G CA -0.328 44.179 45.100 -0.988 0.000 0.806 321 G HN 0.750 nan 8.290 nan 0.000 0.523 322 D N -0.262 119.952 120.400 -0.311 0.000 2.708 322 D HA -0.210 4.430 4.640 -0.000 0.000 0.236 322 D C 0.851 177.123 176.300 -0.047 0.000 1.146 322 D CA 1.703 55.650 54.000 -0.090 0.000 0.662 322 D CB -1.056 39.765 40.800 0.036 0.000 1.059 322 D HN 0.891 nan 8.370 nan 0.000 0.428 323 N N -1.469 117.196 118.700 -0.058 0.000 2.741 323 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 323 N C -0.740 174.775 175.510 0.008 0.000 1.115 323 N CA 1.707 54.750 53.050 -0.012 0.000 0.724 323 N CB -0.422 38.073 38.487 0.014 0.000 1.090 323 N HN 0.618 nan 8.380 nan 0.000 0.558 324 K N -0.898 119.494 120.400 -0.013 0.000 2.444 324 K HA 0.748 5.067 4.320 -0.000 0.000 0.252 324 K C -0.907 175.724 176.600 0.052 0.000 0.993 324 K CA -0.869 55.447 56.287 0.047 0.000 0.847 324 K CB 2.629 35.196 32.500 0.112 0.000 1.340 324 K HN -0.148 nan 8.250 nan 0.000 0.446 325 V N 1.869 121.845 119.914 0.104 0.000 2.495 325 V HA 0.351 4.471 4.120 -0.000 0.000 0.298 325 V C -0.786 175.434 176.094 0.211 0.000 1.031 325 V CA -0.871 61.517 62.300 0.145 0.000 0.871 325 V CB 1.816 33.710 31.823 0.118 0.000 0.988 325 V HN 0.433 nan 8.190 nan 0.000 0.432 326 V N 6.524 126.622 119.914 0.306 0.000 2.398 326 V HA 0.545 4.664 4.120 -0.000 0.000 0.286 326 V C -0.268 176.034 176.094 0.347 0.000 1.026 326 V CA -0.376 62.118 62.300 0.325 0.000 0.868 326 V CB 1.696 33.757 31.823 0.397 0.000 0.982 326 V HN 0.673 nan 8.190 nan 0.000 0.443 327 I N 4.949 125.688 120.570 0.282 0.000 2.436 327 I HA 0.474 4.644 4.170 -0.000 0.000 0.289 327 I C -0.719 175.566 176.117 0.280 0.000 1.010 327 I CA -0.786 60.690 61.300 0.294 0.000 1.098 327 I CB 2.184 40.309 38.000 0.208 0.000 1.266 327 I HN 0.258 nan 8.210 nan 0.000 0.434 328 V N 5.570 125.636 119.914 0.253 0.000 2.357 328 V HA 0.678 4.797 4.120 -0.000 0.000 0.284 328 V C 0.148 176.374 176.094 0.219 0.000 1.018 328 V CA -0.475 61.877 62.300 0.087 0.000 0.841 328 V CB 1.335 32.982 31.823 -0.294 0.000 0.991 328 V HN 0.807 nan 8.190 nan 0.000 0.437 329 A N 6.793 129.741 122.820 0.213 0.000 2.311 329 A HA 0.864 5.184 4.320 -0.000 0.000 0.306 329 A C -0.740 176.944 177.584 0.167 0.000 1.189 329 A CA -0.427 51.786 52.037 0.294 0.000 0.791 329 A CB 0.570 19.897 19.000 0.546 0.000 1.172 329 A HN 0.778 nan 8.150 nan 0.000 0.481 330 I N 2.544 123.206 120.570 0.153 0.000 2.354 330 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 330 I C -0.164 176.026 176.117 0.122 0.000 0.989 330 I CA -0.575 60.797 61.300 0.119 0.000 1.188 330 I CB 1.798 39.882 38.000 0.139 0.000 1.342 330 I HN 0.632 nan 8.210 nan 0.000 0.457 331 N N 6.064 124.822 118.700 0.097 0.000 2.564 331 N HA 0.249 4.988 4.740 -0.000 0.000 0.248 331 N C 0.060 175.618 175.510 0.080 0.000 0.986 331 N CA -0.405 52.693 53.050 0.080 0.000 0.921 331 N CB 1.050 39.571 38.487 0.057 0.000 1.136 331 N HN 0.444 nan 8.380 nan 0.000 0.509 332 K N 0.536 120.990 120.400 0.089 0.000 2.393 332 K HA 0.068 4.388 4.320 -0.000 0.000 0.193 332 K C 0.565 177.196 176.600 0.052 0.000 1.026 332 K CA 0.012 56.335 56.287 0.060 0.000 1.064 332 K CB 0.181 32.730 32.500 0.081 0.000 0.833 332 K HN 0.655 nan 8.250 nan 0.000 0.521 333 S N 0.258 115.991 115.700 0.056 0.000 2.655 333 S HA 0.123 4.593 4.470 -0.000 0.000 0.265 333 S C 0.469 175.105 174.600 0.060 0.000 1.240 333 S CA -0.634 57.595 58.200 0.050 0.000 0.986 333 S CB 1.034 64.258 63.200 0.039 0.000 0.985 333 S HN -0.000 nan 8.310 nan 0.000 0.562 334 N N 0.179 118.915 118.700 0.059 0.000 2.378 334 N HA 0.220 4.960 4.740 -0.000 0.000 0.243 334 N C -0.757 174.793 175.510 0.066 0.000 1.137 334 N CA -0.011 53.081 53.050 0.071 0.000 0.862 334 N CB 0.004 38.532 38.487 0.068 0.000 1.116 334 N HN 0.677 nan 8.380 nan 0.000 0.499 335 T N -1.681 112.908 114.554 0.058 0.000 2.876 335 T HA 0.630 4.979 4.350 -0.000 0.000 0.289 335 T C 0.187 174.918 174.700 0.050 0.000 1.014 335 T CA -0.729 61.407 62.100 0.059 0.000 0.986 335 T CB 0.968 69.865 68.868 0.048 0.000 1.021 335 T HN 0.177 nan 8.240 nan 0.000 0.458 336 G N 1.984 110.832 108.800 0.081 0.000 2.491 336 G HA2 0.498 4.458 3.960 -0.000 0.000 0.242 336 G HA3 0.498 4.458 3.960 -0.000 0.000 0.242 336 G C -0.777 174.089 174.900 -0.057 0.000 1.266 336 G CA -0.205 44.895 45.100 -0.000 0.000 0.844 336 G HN 0.737 nan 8.290 nan 0.000 0.571 337 V N 3.273 123.046 119.914 -0.235 0.000 2.531 337 V HA 0.245 4.365 4.120 -0.000 0.000 0.301 337 V C -0.608 175.467 176.094 -0.033 0.000 1.034 337 V CA -1.285 60.972 62.300 -0.072 0.000 0.865 337 V CB 1.765 33.565 31.823 -0.038 0.000 0.995 337 V HN 0.696 nan 8.190 nan 0.000 0.424 338 N N 3.926 122.713 118.700 0.144 0.000 2.408 338 N HA 0.335 5.075 4.740 -0.000 0.000 0.257 338 N C -0.470 175.240 175.510 0.334 0.000 1.064 338 N CA -0.225 53.005 53.050 0.300 0.000 0.952 338 N CB 1.675 40.330 38.487 0.280 0.000 1.093 338 N HN 0.664 nan 8.380 nan 0.000 0.490 339 Q N 1.849 121.810 119.800 0.267 0.000 2.331 339 Q HA 0.315 4.655 4.340 -0.000 0.000 0.267 339 Q C -1.123 174.618 176.000 -0.432 0.000 1.006 339 Q CA -0.714 55.018 55.803 -0.118 0.000 0.818 339 Q CB 0.918 29.493 28.738 -0.271 0.000 1.276 339 Q HN 0.379 nan 8.270 nan 0.000 0.450 340 N N 2.909 121.008 118.700 -1.002 0.000 2.499 340 N HA 0.380 5.120 4.740 -0.000 0.000 0.281 340 N C -1.664 173.125 175.510 -1.201 0.000 1.098 340 N CA -0.013 52.190 53.050 -1.412 0.000 0.979 340 N CB 0.405 37.762 38.487 -1.883 0.000 1.121 340 N HN 0.458 nan 8.380 nan 0.000 0.466 341 F N 2.048 121.459 119.950 -0.899 0.000 2.477 341 F HA 0.417 4.944 4.527 0.000 0.000 0.335 341 F C -0.239 175.209 175.800 -0.585 0.000 1.130 341 F CA -0.870 56.639 58.000 -0.819 0.000 0.948 341 F CB 1.478 39.657 39.000 -1.368 0.000 1.154 341 F HN 0.020 nan 8.300 nan 0.000 0.439 342 V N 5.030 124.816 119.914 -0.214 0.000 2.448 342 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 342 V C -0.218 175.859 176.094 -0.029 0.000 1.025 342 V CA -0.827 61.412 62.300 -0.101 0.000 0.859 342 V CB 1.911 33.651 31.823 -0.137 0.000 0.988 342 V HN 0.541 nan 8.190 nan 0.000 0.431 343 L N 5.015 126.253 121.223 0.025 0.000 2.264 343 L HA 0.532 4.872 4.340 -0.000 0.000 0.289 343 L C 0.053 176.940 176.870 0.029 0.000 1.044 343 L CA -0.182 54.685 54.840 0.044 0.000 0.807 343 L CB 1.163 43.271 42.059 0.081 0.000 1.192 343 L HN 0.637 nan 8.230 nan 0.000 0.425 344 Q N 2.648 122.460 119.800 0.019 0.000 2.266 344 Q HA 0.300 4.640 4.340 -0.000 0.000 0.261 344 Q C -0.065 175.946 176.000 0.019 0.000 0.985 344 Q CA -0.746 55.064 55.803 0.013 0.000 0.873 344 Q CB 1.601 30.340 28.738 0.002 0.000 1.306 344 Q HN 0.543 nan 8.270 nan 0.000 0.447 345 N N -0.311 118.400 118.700 0.017 0.000 2.741 345 N HA -0.169 4.570 4.740 -0.000 0.000 0.251 345 N C -0.696 174.828 175.510 0.023 0.000 1.112 345 N CA 1.364 54.425 53.050 0.018 0.000 0.750 345 N CB -1.015 37.481 38.487 0.015 0.000 1.119 345 N HN 0.808 nan 8.380 nan 0.000 0.561 346 G N -1.469 107.349 108.800 0.029 0.000 2.703 346 G HA2 0.569 4.529 3.960 -0.000 0.000 0.294 346 G HA3 0.569 4.529 3.960 -0.000 0.000 0.294 346 G C -0.674 174.250 174.900 0.039 0.000 1.451 346 G CA 0.152 45.273 45.100 0.034 0.000 0.869 346 G HN 0.336 nan 8.290 nan 0.000 0.516 347 S N -0.578 115.146 115.700 0.039 0.000 2.718 347 S HA 0.986 5.456 4.470 -0.000 0.000 0.300 347 S C 0.055 174.680 174.600 0.041 0.000 1.117 347 S CA 0.010 58.234 58.200 0.040 0.000 1.002 347 S CB 2.166 65.386 63.200 0.033 0.000 1.092 347 S HN 2.406 nan 8.310 nan 0.000 0.542 348 A N -0.178 122.663 122.820 0.035 0.000 2.566 348 A HA 0.829 5.148 4.320 -0.000 0.000 0.290 348 A C 0.000 177.586 177.584 0.004 0.000 1.071 348 A CA -0.106 51.947 52.037 0.027 0.000 0.658 348 A CB 0.781 19.804 19.000 0.039 0.000 1.285 348 A HN 0.977 nan 8.150 nan 0.000 0.427 349 S N -0.562 115.129 115.700 -0.015 0.000 3.465 349 S HA 0.298 4.768 4.470 -0.000 0.000 0.179 349 S C 0.446 175.003 174.600 -0.072 0.000 0.922 349 S CA 0.492 58.670 58.200 -0.037 0.000 1.168 349 S CB -0.267 62.915 63.200 -0.031 0.000 1.229 349 S HN 1.079 nan 8.310 nan 0.000 0.867 350 N N 0.883 119.543 118.700 -0.065 0.000 2.513 350 N HA 0.299 5.038 4.740 -0.000 0.000 0.268 350 N C -1.270 174.160 175.510 -0.133 0.000 1.180 350 N CA 0.117 53.112 53.050 -0.091 0.000 0.948 350 N CB 0.948 39.403 38.487 -0.054 0.000 1.083 350 N HN 0.176 nan 8.380 nan 0.000 0.455 351 V N 2.514 122.302 119.914 -0.209 0.000 2.378 351 V HA 0.373 4.493 4.120 -0.000 0.000 0.288 351 V C -0.172 175.818 176.094 -0.174 0.000 1.016 351 V CA -0.758 61.384 62.300 -0.263 0.000 0.840 351 V CB 1.095 32.539 31.823 -0.632 0.000 0.994 351 V HN 0.737 nan 8.190 nan 0.000 0.431 352 S N 4.815 120.448 115.700 -0.111 0.000 2.654 352 S HA 0.847 5.317 4.470 -0.000 0.000 0.283 352 S C -0.173 174.282 174.600 -0.242 0.000 1.180 352 S CA -0.829 57.247 58.200 -0.208 0.000 1.021 352 S CB 1.373 64.475 63.200 -0.163 0.000 1.018 352 S HN 0.904 nan 8.310 nan 0.000 0.532 353 R N 0.182 120.363 120.500 -0.531 0.000 2.643 353 R HA 0.527 4.867 4.340 -0.000 0.000 0.269 353 R C -2.058 173.825 176.300 -0.695 0.000 1.037 353 R CA -0.900 54.910 56.100 -0.483 0.000 0.894 353 R CB 1.181 31.222 30.300 -0.432 0.000 1.238 353 R HN 0.560 nan 8.270 nan 0.000 0.459 354 W N 2.595 123.701 121.300 -0.323 0.000 2.883 354 W HA 0.537 5.197 4.660 -0.000 0.000 0.335 354 W C -1.082 175.387 176.519 -0.082 0.000 1.083 354 W CA -1.020 56.215 57.345 -0.183 0.000 1.233 354 W CB 2.283 31.631 29.460 -0.186 0.000 1.412 354 W HN 0.360 nan 8.180 nan 0.000 0.490 355 I N 1.705 122.387 120.570 0.187 0.000 2.498 355 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 355 I C 0.020 176.228 176.117 0.151 0.000 1.032 355 I CA -0.309 61.072 61.300 0.136 0.000 1.073 355 I CB 2.230 40.234 38.000 0.006 0.000 1.251 355 I HN 0.043 nan 8.210 nan 0.000 0.426 356 T N 4.508 119.164 114.554 0.169 0.000 2.779 356 T HA 0.707 5.057 4.350 -0.000 0.000 0.280 356 T C -0.102 174.576 174.700 -0.036 0.000 0.987 356 T CA -0.625 61.515 62.100 0.066 0.000 0.966 356 T CB 1.204 70.232 68.868 0.267 0.000 0.933 356 T HN 0.752 nan 8.240 nan 0.000 0.442 357 S N 0.927 116.422 115.700 -0.342 0.000 2.851 357 S HA 0.498 4.967 4.470 -0.000 0.000 0.313 357 S C 1.622 175.426 174.600 -1.326 0.000 1.163 357 S CA -0.111 57.794 58.200 -0.491 0.000 0.850 357 S CB 0.891 63.978 63.200 -0.188 0.000 1.245 357 S HN 0.588 nan 8.310 nan 0.000 0.558 358 S N 0.812 115.766 115.700 -1.243 0.000 2.419 358 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 358 S C 1.594 175.836 174.600 -0.596 0.000 1.016 358 S CA 1.504 59.000 58.200 -1.174 0.000 0.974 358 S CB -1.012 61.920 63.200 -0.446 0.000 0.786 358 S HN 1.206 nan 8.310 nan 0.000 0.492 359 S N 0.173 115.620 115.700 -0.421 0.000 2.512 359 S HA 0.417 4.886 4.470 -0.000 0.000 0.216 359 S C 0.534 175.001 174.600 -0.221 0.000 1.006 359 S CA 0.043 58.096 58.200 -0.244 0.000 0.915 359 S CB 0.027 63.135 63.200 -0.153 0.000 0.824 359 S HN 0.838 nan 8.310 nan 0.000 0.497 360 S N 0.803 116.339 115.700 -0.274 0.000 2.588 360 S HA 0.610 5.080 4.470 -0.000 0.000 0.269 360 S C -2.069 172.344 174.600 -0.310 0.000 1.157 360 S CA -1.056 57.001 58.200 -0.238 0.000 0.824 360 S CB 1.006 64.111 63.200 -0.159 0.000 1.126 360 S HN 0.146 nan 8.310 nan 0.000 0.464 361 N N 0.744 119.232 118.700 -0.353 0.000 2.314 361 N HA 0.475 5.215 4.740 -0.000 0.000 0.294 361 N C -0.357 174.960 175.510 -0.322 0.000 1.029 361 N CA -0.714 52.000 53.050 -0.560 0.000 0.845 361 N CB 1.373 39.067 38.487 -1.321 0.000 1.321 361 N HN 0.863 nan 8.380 nan 0.000 0.481 362 L N 0.064 121.219 121.223 -0.114 0.000 3.833 362 L HA -0.275 4.065 4.340 -0.000 0.000 0.447 362 L C 0.546 177.565 176.870 0.248 0.000 1.213 362 L CA 0.656 55.568 54.840 0.119 0.000 0.801 362 L CB -1.151 40.930 42.059 0.037 0.000 1.676 362 L HN 0.596 nan 8.230 nan 0.000 0.883 363 Q N 1.232 121.091 119.800 0.097 0.000 2.296 363 Q HA 0.249 4.589 4.340 -0.000 0.000 0.263 363 Q C -2.043 173.913 176.000 -0.073 0.000 1.026 363 Q CA -1.747 54.062 55.803 0.010 0.000 0.912 363 Q CB 1.000 29.707 28.738 -0.051 0.000 1.198 363 Q HN 0.060 nan 8.270 nan 0.000 0.407 364 P HA -0.013 nan 4.420 nan 0.000 0.266 364 P C -0.498 176.607 177.300 -0.326 0.000 1.195 364 P CA 0.142 62.937 63.100 -0.509 0.000 0.768 364 P CB 0.759 32.220 31.700 -0.398 0.000 0.838 365 G N 1.492 110.067 108.800 -0.375 0.000 2.552 365 G HA2 0.416 4.376 3.960 -0.000 0.000 0.318 365 G HA3 0.416 4.376 3.960 -0.000 0.000 0.318 365 G C -0.614 174.161 174.900 -0.208 0.000 1.240 365 G CA -0.411 44.556 45.100 -0.221 0.000 1.002 365 G HN 0.330 nan 8.290 nan 0.000 0.493 366 T N 1.464 115.944 114.554 -0.122 0.000 2.918 366 T HA 0.121 4.471 4.350 -0.000 0.000 0.302 366 T C 0.615 175.247 174.700 -0.113 0.000 1.045 366 T CA -0.225 61.812 62.100 -0.104 0.000 1.114 366 T CB 0.319 69.153 68.868 -0.056 0.000 0.965 366 T HN 0.378 nan 8.240 nan 0.000 0.540 367 N N 2.115 120.744 118.700 -0.120 0.000 2.454 367 N HA 0.188 4.928 4.740 -0.000 0.000 0.254 367 N C -0.273 175.184 175.510 -0.090 0.000 1.228 367 N CA 0.182 53.160 53.050 -0.121 0.000 0.900 367 N CB 0.315 38.736 38.487 -0.110 0.000 1.089 367 N HN 0.445 nan 8.380 nan 0.000 0.449 368 L N 0.188 121.338 121.223 -0.122 0.000 2.271 368 L HA 0.594 4.934 4.340 -0.000 0.000 0.265 368 L C 0.649 177.413 176.870 -0.177 0.000 1.013 368 L CA -0.872 53.896 54.840 -0.120 0.000 0.820 368 L CB 1.801 43.780 42.059 -0.133 0.000 1.352 368 L HN 0.543 nan 8.230 nan 0.000 0.443 369 T N -2.313 112.158 114.554 -0.138 0.000 2.906 369 T HA 0.562 4.912 4.350 -0.000 0.000 0.295 369 T C -0.610 174.025 174.700 -0.108 0.000 1.061 369 T CA -0.714 61.308 62.100 -0.130 0.000 1.000 369 T CB 1.762 70.589 68.868 -0.068 0.000 1.103 369 T HN 0.151 nan 8.240 nan 0.000 0.486 370 V N 2.934 122.794 119.914 -0.090 0.000 2.439 370 V HA 0.350 4.470 4.120 -0.000 0.000 0.271 370 V C 0.347 176.425 176.094 -0.028 0.000 1.040 370 V CA -0.167 62.132 62.300 -0.002 0.000 1.002 370 V CB 0.692 32.535 31.823 0.033 0.000 1.000 370 V HN 1.041 nan 8.190 nan 0.000 0.477 371 S N 4.463 120.111 115.700 -0.086 0.000 2.438 371 S HA 0.661 5.131 4.470 -0.000 0.000 0.316 371 S C 0.944 175.541 174.600 -0.004 0.000 1.084 371 S CA 0.251 58.412 58.200 -0.065 0.000 1.107 371 S CB 1.223 64.371 63.200 -0.087 0.000 0.981 371 S HN 1.338 nan 8.310 nan 0.000 0.466 372 G N 4.214 113.046 108.800 0.053 0.000 2.675 372 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.312 372 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.312 372 G C 0.329 175.286 174.900 0.095 0.000 1.186 372 G CA 0.617 45.775 45.100 0.096 0.000 0.965 372 G HN 0.903 nan 8.290 nan 0.000 0.548 373 N N 1.241 120.031 118.700 0.151 0.000 2.299 373 N HA 0.315 5.055 4.740 -0.000 0.000 0.246 373 N C 0.009 175.616 175.510 0.163 0.000 1.254 373 N CA 0.899 54.022 53.050 0.121 0.000 0.879 373 N CB -0.156 38.380 38.487 0.083 0.000 1.214 373 N HN 1.292 nan 8.380 nan 0.000 0.510 374 H N -1.696 117.403 119.070 0.049 0.000 3.008 374 H HA 0.688 5.244 4.556 -0.000 0.000 0.354 374 H C -1.481 173.929 175.328 0.136 0.000 1.252 374 H CA -1.243 54.802 56.048 -0.005 0.000 1.117 374 H CB 1.119 30.794 29.762 -0.144 0.000 1.857 374 H HN -0.042 nan 8.280 nan 0.000 0.547 375 F N -1.107 118.742 119.950 -0.169 0.000 2.608 375 F HA 0.537 5.064 4.527 -0.000 0.000 0.309 375 F C -1.874 173.923 175.800 -0.004 0.000 1.103 375 F CA -1.529 56.375 58.000 -0.159 0.000 0.954 375 F CB 1.003 39.931 39.000 -0.119 0.000 1.267 375 F HN 0.552 nan 8.300 nan 0.000 0.444 376 W N 2.562 123.988 121.300 0.210 0.000 2.316 376 W HA 0.724 5.383 4.660 -0.000 0.000 0.321 376 W C -0.309 176.400 176.519 0.318 0.000 1.203 376 W CA -0.258 57.203 57.345 0.193 0.000 1.214 376 W CB 1.839 31.399 29.460 0.168 0.000 1.169 376 W HN 0.867 nan 8.180 nan 0.000 0.561 377 A N 2.196 125.365 122.820 0.581 0.000 2.455 377 A HA 0.419 4.739 4.320 -0.000 0.000 0.300 377 A C -1.887 176.020 177.584 0.538 0.000 1.040 377 A CA -0.812 51.576 52.037 0.584 0.000 0.697 377 A CB 0.900 20.296 19.000 0.659 0.000 1.265 377 A HN 0.688 nan 8.150 nan 0.000 0.407 378 H N 1.829 121.111 119.070 0.353 0.000 2.620 378 H HA 0.573 5.129 4.556 -0.000 0.000 0.313 378 H C -0.885 174.601 175.328 0.263 0.000 1.075 378 H CA -0.047 56.159 56.048 0.263 0.000 1.397 378 H CB 0.439 30.306 29.762 0.174 0.000 1.446 378 H HN 0.495 nan 8.280 nan 0.000 0.493 379 L N 8.734 129.857 121.223 -0.167 0.000 2.264 379 L HA 0.352 4.692 4.340 -0.000 0.000 0.287 379 L C -2.209 174.525 176.870 -0.227 0.000 1.039 379 L CA -2.189 52.621 54.840 -0.049 0.000 0.829 379 L CB 1.215 43.314 42.059 0.066 0.000 1.211 379 L HN 0.573 nan 8.230 nan 0.000 0.427 380 P HA 0.005 nan 4.420 nan 0.000 0.269 380 P C -0.186 177.145 177.300 0.050 0.000 1.217 380 P CA -0.273 62.851 63.100 0.040 0.000 0.783 380 P CB 0.593 32.366 31.700 0.122 0.000 0.898 381 A N 2.625 125.497 122.820 0.087 0.000 2.587 381 A HA -0.082 4.238 4.320 -0.000 0.000 0.235 381 A C 0.319 178.000 177.584 0.163 0.000 1.044 381 A CA 0.326 52.426 52.037 0.105 0.000 0.754 381 A CB -1.037 18.029 19.000 0.111 0.000 0.968 381 A HN 0.696 nan 8.150 nan 0.000 0.509 382 Q N -0.019 119.881 119.800 0.167 0.000 2.447 382 Q HA -0.181 4.159 4.340 -0.000 0.000 0.348 382 Q C 0.061 176.310 176.000 0.415 0.000 1.421 382 Q CA 0.892 56.843 55.803 0.248 0.000 0.978 382 Q CB -1.943 26.995 28.738 0.334 0.000 1.191 382 Q HN 1.350 nan 8.270 nan 0.000 0.371 383 S N -1.946 113.913 115.700 0.265 0.000 2.618 383 S HA 0.816 5.285 4.470 -0.000 0.000 0.277 383 S C -0.898 173.786 174.600 0.141 0.000 1.138 383 S CA -0.572 57.795 58.200 0.279 0.000 0.844 383 S CB 2.847 66.141 63.200 0.157 0.000 1.127 383 S HN 0.463 nan 8.310 nan 0.000 0.474 384 V N 1.384 121.330 119.914 0.053 0.000 2.604 384 V HA 0.798 4.918 4.120 -0.000 0.000 0.305 384 V C -0.999 174.919 176.094 -0.293 0.000 1.043 384 V CA 0.035 62.235 62.300 -0.166 0.000 0.888 384 V CB 1.847 33.492 31.823 -0.297 0.000 0.995 384 V HN 1.144 nan 8.190 nan 0.000 0.429 385 T N 4.529 118.961 114.554 -0.202 0.000 2.841 385 T HA 0.496 4.846 4.350 -0.000 0.000 0.283 385 T C -0.419 174.132 174.700 -0.248 0.000 1.000 385 T CA -0.301 61.651 62.100 -0.247 0.000 0.977 385 T CB 1.479 70.080 68.868 -0.446 0.000 0.979 385 T HN 0.762 nan 8.240 nan 0.000 0.446 386 T N 3.593 118.048 114.554 -0.164 0.000 2.758 386 T HA 0.550 4.900 4.350 -0.000 0.000 0.285 386 T C -0.596 173.845 174.700 -0.430 0.000 0.981 386 T CA -0.402 61.519 62.100 -0.299 0.000 0.965 386 T CB 0.078 68.625 68.868 -0.534 0.000 0.927 386 T HN 0.312 nan 8.240 nan 0.000 0.448 387 F N 1.924 121.813 119.950 -0.101 0.000 2.404 387 F HA 0.557 5.084 4.527 -0.000 0.000 0.339 387 F C 0.211 175.974 175.800 -0.061 0.000 1.105 387 F CA -1.003 56.938 58.000 -0.099 0.000 1.087 387 F CB 1.208 40.132 39.000 -0.127 0.000 1.143 387 F HN 0.155 nan 8.300 nan 0.000 0.491 388 V N 4.255 124.262 119.914 0.155 0.000 2.376 388 V HA 0.352 4.471 4.120 -0.000 0.000 0.287 388 V C -0.581 175.568 176.094 0.092 0.000 1.015 388 V CA -0.796 61.598 62.300 0.157 0.000 0.834 388 V CB 1.461 33.425 31.823 0.234 0.000 1.001 388 V HN 0.500 nan 8.190 nan 0.000 0.428 389 V N 5.852 125.813 119.914 0.078 0.000 2.350 389 V HA 0.382 4.501 4.120 -0.000 0.000 0.276 389 V C 0.313 176.432 176.094 0.042 0.000 1.028 389 V CA -0.692 61.613 62.300 0.009 0.000 0.860 389 V CB 1.447 33.280 31.823 0.017 0.000 0.990 389 V HN 1.008 nan 8.190 nan 0.000 0.453 390 N N 4.575 123.289 118.700 0.023 0.000 2.458 390 N HA 0.303 5.043 4.740 -0.000 0.000 0.271 390 N C 0.368 175.902 175.510 0.040 0.000 1.210 390 N CA -0.861 52.215 53.050 0.044 0.000 0.978 390 N CB 0.499 39.015 38.487 0.049 0.000 1.206 390 N HN 0.591 nan 8.380 nan 0.000 0.536 391 R N -0.910 119.624 120.500 0.057 0.000 3.336 391 R HA -0.159 4.181 4.340 -0.000 0.000 0.260 391 R C 0.281 176.619 176.300 0.063 0.000 1.032 391 R CA 0.279 56.424 56.100 0.076 0.000 0.693 391 R CB -1.407 28.938 30.300 0.074 0.000 1.134 391 R HN 0.667 nan 8.270 nan 0.000 0.433 392 L N 1.133 122.386 121.223 0.051 0.000 2.021 392 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 392 L C 1.148 178.047 176.870 0.048 0.000 1.074 392 L CA 2.578 57.445 54.840 0.044 0.000 0.760 392 L CB -0.154 41.924 42.059 0.031 0.000 0.889 392 L HN 0.512 nan 8.230 nan 0.000 0.433 393 E N -1.396 118.835 120.200 0.051 0.000 2.367 393 E HA 0.280 4.630 4.350 -0.000 0.000 0.273 393 E C -1.263 175.385 176.600 0.080 0.000 0.903 393 E CA -0.745 55.691 56.400 0.059 0.000 0.764 393 E CB 1.507 31.229 29.700 0.037 0.000 1.252 393 E HN 0.207 nan 8.360 nan 0.000 0.446 394 H N 1.931 120.980 119.070 -0.036 0.000 3.026 394 H HA 0.102 4.657 4.556 -0.000 0.000 0.352 394 H C 0.185 175.430 175.328 -0.140 0.000 1.090 394 H CA -0.342 55.631 56.048 -0.125 0.000 1.268 394 H CB 1.213 30.901 29.762 -0.123 0.000 1.816 394 H HN 0.801 nan 8.280 nan 0.000 0.518 395 H N 2.367 121.419 119.070 -0.031 0.000 2.559 395 H HA 0.062 4.618 4.556 -0.000 0.000 0.273 395 H C -0.304 174.963 175.328 -0.103 0.000 1.000 395 H CA 0.291 56.280 56.048 -0.098 0.000 1.195 395 H CB 0.543 30.160 29.762 -0.242 0.000 1.368 395 H HN 0.469 nan 8.280 nan 0.000 0.592 396 H N 0.000 119.206 119.070 0.227 0.000 2.539 396 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 396 H CA 0.000 56.123 56.048 0.126 0.000 1.023 396 H CB 0.000 29.822 29.762 0.100 0.000 1.292 396 H HN 0.000 nan 8.280 nan 0.000 0.496