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 3hsq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIHPTAIID PKAELHESVE VGPYSIIEGN VSIQEGTIIE GHVKICAGSE DATA SEQUENCE IGKFNRFHQG AVIGVMPQDL GFNQQLLTKT VIGDHNIFRE YSNIHKGTKE DATA SEQUENCE DSPTVIGNKN YFMGNSHVGH DCILGNNNIL THGAVLAGHV TLGNFAFISG DATA SEQUENCE LVAVHQFCFV GDYSMVAGLA KVVQDVPPYS TVDGNPSTVV GLNSVGMKRA DATA SEQUENCE GFSPEVRNAI KHAYKVIYHS GISTRKALDE LEASGNLIEQ VKYIIKFFRD DATA SEQUENCE SDRGVTNHR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 K N 1.156 121.556 120.400 -0.001 0.000 2.635 2 K HA 0.782 5.102 4.320 0.001 0.000 0.266 2 K C -2.338 174.256 176.600 -0.009 0.000 1.033 2 K CA -0.119 56.163 56.287 -0.008 0.000 0.919 2 K CB 0.929 33.429 32.500 -0.001 0.000 1.289 2 K HN 0.726 nan 8.250 nan 0.000 0.463 3 I N 4.540 125.097 120.570 -0.022 0.000 2.312 3 I HA 0.245 4.416 4.170 0.001 0.000 0.290 3 I C 0.423 176.524 176.117 -0.025 0.000 1.008 3 I CA -1.015 60.272 61.300 -0.022 0.000 1.226 3 I CB 1.033 39.011 38.000 -0.036 0.000 1.371 3 I HN 0.605 nan 8.210 nan 0.000 0.468 4 H N 8.442 127.447 119.070 -0.108 0.000 3.001 4 H HA 0.018 4.574 4.556 0.001 0.000 0.334 4 H C -1.675 173.570 175.328 -0.140 0.000 1.034 4 H CA -0.653 55.312 56.048 -0.138 0.000 1.420 4 H CB 1.392 31.034 29.762 -0.200 0.000 1.405 4 H HN 0.377 nan 8.280 nan 0.000 0.593 5 P HA -0.136 nan 4.420 nan 0.000 0.221 5 P C 1.264 178.489 177.300 -0.125 0.000 1.145 5 P CA 1.829 64.780 63.100 -0.249 0.000 0.795 5 P CB 0.088 31.604 31.700 -0.307 0.000 0.775 6 T N -4.392 110.130 114.554 -0.054 0.000 3.100 6 T HA 0.330 4.680 4.350 0.001 0.000 0.253 6 T C 0.920 175.585 174.700 -0.059 0.000 1.118 6 T CA -0.092 61.976 62.100 -0.053 0.000 1.058 6 T CB -0.584 68.109 68.868 -0.291 0.000 0.953 6 T HN 0.021 nan 8.240 nan 0.000 0.515 7 A N 1.523 124.312 122.820 -0.053 0.000 2.462 7 A HA 0.577 4.897 4.320 0.001 0.000 0.243 7 A C 0.156 177.724 177.584 -0.027 0.000 1.076 7 A CA -0.413 51.593 52.037 -0.050 0.000 0.773 7 A CB -0.273 18.695 19.000 -0.053 0.000 1.010 7 A HN 0.626 nan 8.150 nan 0.000 0.493 8 I N 3.367 123.927 120.570 -0.018 0.000 2.388 8 I HA 0.263 4.433 4.170 0.001 0.000 0.281 8 I C -0.761 175.337 176.117 -0.031 0.000 1.046 8 I CA 0.221 61.513 61.300 -0.014 0.000 1.187 8 I CB 0.427 38.431 38.000 0.006 0.000 1.351 8 I HN 0.440 nan 8.210 nan 0.000 0.472 9 I N 4.720 125.268 120.570 -0.037 0.000 2.359 9 I HA 0.181 4.352 4.170 0.001 0.000 0.284 9 I C 0.310 176.403 176.117 -0.040 0.000 1.018 9 I CA -0.625 60.647 61.300 -0.046 0.000 1.173 9 I CB 1.169 39.139 38.000 -0.051 0.000 1.326 9 I HN 0.493 nan 8.210 nan 0.000 0.462 10 D N 8.761 129.136 120.400 -0.041 0.000 2.583 10 D HA -0.044 4.596 4.640 0.001 0.000 0.232 10 D C -1.534 174.744 176.300 -0.036 0.000 1.128 10 D CA -0.677 53.301 54.000 -0.037 0.000 0.859 10 D CB 1.550 42.326 40.800 -0.039 0.000 1.169 10 D HN 0.270 nan 8.370 nan 0.000 0.481 11 P HA -0.105 nan 4.420 nan 0.000 0.220 11 P C 0.975 178.256 177.300 -0.031 0.000 1.148 11 P CA 1.740 64.822 63.100 -0.031 0.000 0.803 11 P CB 0.127 31.812 31.700 -0.026 0.000 0.782 12 K N -0.246 120.135 120.400 -0.031 0.000 2.366 12 K HA 0.310 4.631 4.320 0.001 0.000 0.198 12 K C 1.294 177.873 176.600 -0.034 0.000 1.044 12 K CA 0.882 57.151 56.287 -0.030 0.000 0.973 12 K CB -1.240 31.244 32.500 -0.027 0.000 0.767 12 K HN 0.309 nan 8.250 nan 0.000 0.475 13 A N 1.863 124.659 122.820 -0.040 0.000 2.511 13 A HA 0.345 4.666 4.320 0.001 0.000 0.242 13 A C -0.384 177.174 177.584 -0.043 0.000 1.069 13 A CA -0.186 51.823 52.037 -0.047 0.000 0.763 13 A CB -0.071 18.894 19.000 -0.058 0.000 1.001 13 A HN 0.581 nan 8.150 nan 0.000 0.498 14 E N 1.630 121.806 120.200 -0.041 0.000 2.035 14 E HA 0.415 4.765 4.350 0.001 0.000 0.271 14 E C -1.522 175.060 176.600 -0.031 0.000 0.953 14 E CA -0.271 56.108 56.400 -0.034 0.000 0.777 14 E CB 0.865 30.549 29.700 -0.027 0.000 1.104 14 E HN 0.432 nan 8.360 nan 0.000 0.408 15 L N 2.828 124.033 121.223 -0.030 0.000 2.333 15 L HA 0.180 4.521 4.340 0.001 0.000 0.280 15 L C 0.186 177.058 176.870 0.004 0.000 1.004 15 L CA -0.685 54.145 54.840 -0.015 0.000 0.820 15 L CB 1.086 43.127 42.059 -0.030 0.000 1.247 15 L HN 0.563 nan 8.230 nan 0.000 0.416 16 H N 2.342 121.372 119.070 -0.066 0.000 3.038 16 H HA -0.069 4.488 4.556 0.001 0.000 0.338 16 H C 0.736 176.029 175.328 -0.057 0.000 1.041 16 H CA 0.622 56.631 56.048 -0.065 0.000 1.394 16 H CB 1.145 30.854 29.762 -0.088 0.000 1.357 16 H HN 0.826 nan 8.280 nan 0.000 0.600 17 E N 1.942 121.981 120.200 -0.268 0.000 2.171 17 E HA -0.231 4.120 4.350 0.001 0.000 0.197 17 E C 1.779 178.409 176.600 0.049 0.000 0.997 17 E CA 1.929 58.265 56.400 -0.106 0.000 0.810 17 E CB -0.335 29.262 29.700 -0.170 0.000 0.738 17 E HN 0.525 nan 8.360 nan 0.000 0.467 18 S N 0.241 116.090 115.700 0.247 0.000 2.515 18 S HA 0.044 4.515 4.470 0.001 0.000 0.231 18 S C 0.850 175.492 174.600 0.070 0.000 0.987 18 S CA 0.093 58.389 58.200 0.160 0.000 0.936 18 S CB -0.403 62.895 63.200 0.163 0.000 0.766 18 S HN 0.114 nan 8.310 nan 0.000 0.528 19 V N 2.732 122.685 119.914 0.064 0.000 2.493 19 V HA 0.147 4.267 4.120 0.001 0.000 0.292 19 V C 0.278 176.374 176.094 0.003 0.000 1.016 19 V CA 0.212 62.518 62.300 0.011 0.000 1.097 19 V CB 0.182 32.006 31.823 0.001 0.000 0.947 19 V HN 0.465 nan 8.190 nan 0.000 0.479 20 E N 3.574 123.775 120.200 0.002 0.000 2.156 20 E HA 0.543 4.894 4.350 0.001 0.000 0.279 20 E C -1.092 175.500 176.600 -0.014 0.000 0.965 20 E CA -0.415 55.984 56.400 -0.002 0.000 0.789 20 E CB 1.934 31.637 29.700 0.005 0.000 1.098 20 E HN 0.498 nan 8.360 nan 0.000 0.397 21 V N 2.996 122.894 119.914 -0.025 0.000 2.444 21 V HA 0.484 4.605 4.120 0.001 0.000 0.294 21 V C 0.625 176.690 176.094 -0.049 0.000 1.022 21 V CA -0.802 61.471 62.300 -0.045 0.000 0.850 21 V CB 1.620 33.409 31.823 -0.057 0.000 0.992 21 V HN 0.791 nan 8.190 nan 0.000 0.426 22 G N 4.993 113.742 108.800 -0.084 0.000 2.525 22 G HA2 0.569 4.529 3.960 0.001 0.000 0.287 22 G HA3 0.569 4.529 3.960 0.001 0.000 0.287 22 G C -2.833 171.911 174.900 -0.260 0.000 1.350 22 G CA -1.555 43.456 45.100 -0.148 0.000 1.039 22 G HN 0.548 nan 8.290 nan 0.000 0.513 23 P HA 0.195 nan 4.420 nan 0.000 0.271 23 P C -0.976 175.949 177.300 -0.624 0.000 1.220 23 P CA 0.314 62.908 63.100 -0.843 0.000 0.768 23 P CB -0.035 31.007 31.700 -1.098 0.000 0.848 24 Y N -0.789 119.376 120.300 -0.226 0.000 4.490 24 Y HA -0.239 4.312 4.550 0.001 0.000 0.233 24 Y C 0.494 176.314 175.900 -0.133 0.000 1.101 24 Y CA 0.082 58.079 58.100 -0.172 0.000 2.010 24 Y CB -2.542 35.788 38.460 -0.217 0.000 1.622 24 Y HN 0.218 nan 8.280 nan 0.000 0.675 25 S N 0.773 116.431 115.700 -0.069 0.000 2.584 25 S HA 0.666 5.137 4.470 0.001 0.000 0.273 25 S C 0.232 174.813 174.600 -0.031 0.000 1.311 25 S CA -0.472 57.699 58.200 -0.048 0.000 1.034 25 S CB 1.041 64.186 63.200 -0.091 0.000 0.939 25 S HN 0.255 nan 8.310 nan 0.000 0.513 26 I N 3.127 123.676 120.570 -0.034 0.000 2.389 26 I HA 0.452 4.623 4.170 0.001 0.000 0.288 26 I C -0.785 175.285 176.117 -0.079 0.000 0.999 26 I CA -0.254 61.023 61.300 -0.039 0.000 1.129 26 I CB 1.166 39.157 38.000 -0.016 0.000 1.288 26 I HN 0.407 nan 8.210 nan 0.000 0.444 27 I N 5.977 126.499 120.570 -0.080 0.000 2.418 27 I HA 0.358 4.528 4.170 0.001 0.000 0.287 27 I C 0.121 176.190 176.117 -0.079 0.000 1.008 27 I CA -0.561 60.677 61.300 -0.103 0.000 1.104 27 I CB 1.575 39.506 38.000 -0.115 0.000 1.264 27 I HN 0.588 nan 8.210 nan 0.000 0.438 28 E N 3.369 123.519 120.200 -0.083 0.000 2.359 28 E HA 0.448 4.798 4.350 0.001 0.000 0.255 28 E C 0.349 176.912 176.600 -0.061 0.000 1.191 28 E CA -0.723 55.639 56.400 -0.064 0.000 0.952 28 E CB 0.870 30.533 29.700 -0.062 0.000 1.152 28 E HN 0.706 nan 8.360 nan 0.000 0.496 29 G N -0.409 108.363 108.800 -0.048 0.000 2.616 29 G HA2 0.094 4.055 3.960 0.001 0.000 0.268 29 G HA3 0.094 4.055 3.960 0.001 0.000 0.268 29 G C -0.285 174.589 174.900 -0.043 0.000 1.213 29 G CA -0.361 44.714 45.100 -0.042 0.000 0.926 29 G HN 0.787 nan 8.290 nan 0.000 0.523 30 N N -2.450 116.227 118.700 -0.038 0.000 2.740 30 N HA -0.171 4.569 4.740 0.001 0.000 0.248 30 N C -0.631 174.850 175.510 -0.047 0.000 1.062 30 N CA 0.499 53.528 53.050 -0.035 0.000 0.704 30 N CB -0.829 37.641 38.487 -0.027 0.000 0.968 30 N HN 0.341 nan 8.380 nan 0.000 0.547 31 V N 0.378 120.259 119.914 -0.056 0.000 2.604 31 V HA 0.725 4.846 4.120 0.001 0.000 0.305 31 V C -0.023 176.034 176.094 -0.062 0.000 1.043 31 V CA -0.503 61.753 62.300 -0.073 0.000 0.888 31 V CB 2.064 33.828 31.823 -0.098 0.000 0.995 31 V HN 0.299 nan 8.190 nan 0.000 0.429 32 S N 5.151 120.814 115.700 -0.061 0.000 2.594 32 S HA 0.816 5.287 4.470 0.001 0.000 0.296 32 S C -1.130 173.438 174.600 -0.053 0.000 1.124 32 S CA -0.626 57.546 58.200 -0.047 0.000 1.011 32 S CB 1.371 64.553 63.200 -0.030 0.000 1.016 32 S HN 0.500 nan 8.310 nan 0.000 0.485 33 I N 2.753 123.293 120.570 -0.049 0.000 2.447 33 I HA 0.370 4.540 4.170 0.001 0.000 0.287 33 I C 0.114 176.207 176.117 -0.039 0.000 1.023 33 I CA -0.566 60.704 61.300 -0.050 0.000 1.083 33 I CB 2.009 39.967 38.000 -0.070 0.000 1.245 33 I HN 0.639 nan 8.210 nan 0.000 0.434 34 Q N 3.528 123.287 119.800 -0.070 0.000 2.185 34 Q HA 0.274 4.614 4.340 0.001 0.000 0.225 34 Q C -0.023 175.802 176.000 -0.292 0.000 0.983 34 Q CA -0.820 54.906 55.803 -0.129 0.000 0.950 34 Q CB 1.192 29.851 28.738 -0.131 0.000 1.176 34 Q HN 0.530 nan 8.270 nan 0.000 0.510 35 E N -0.388 119.483 120.200 -0.547 0.000 2.502 35 E HA -0.056 4.294 4.350 0.001 0.000 0.261 35 E C 0.251 176.274 176.600 -0.961 0.000 0.974 35 E CA 1.052 56.900 56.400 -0.920 0.000 0.936 35 E CB -0.069 28.920 29.700 -1.185 0.000 0.926 35 E HN 0.785 nan 8.360 nan 0.000 0.459 36 G N 3.292 111.692 108.800 -0.667 0.000 2.175 36 G HA2 -0.243 3.717 3.960 0.001 0.000 0.244 36 G HA3 -0.243 3.717 3.960 0.001 0.000 0.244 36 G C 0.302 175.066 174.900 -0.226 0.000 0.982 36 G CA 0.299 45.067 45.100 -0.554 0.000 0.641 36 G HN 0.623 nan 8.290 nan 0.000 0.527 37 T N 1.241 115.669 114.554 -0.209 0.000 2.851 37 T HA 0.569 4.920 4.350 0.001 0.000 0.298 37 T C 0.492 175.207 174.700 0.026 0.000 0.977 37 T CA 0.325 62.402 62.100 -0.039 0.000 1.126 37 T CB 1.091 69.968 68.868 0.014 0.000 0.916 37 T HN 0.318 nan 8.240 nan 0.000 0.529 38 I N 4.161 124.777 120.570 0.076 0.000 2.389 38 I HA 0.441 4.611 4.170 0.001 0.000 0.288 38 I C -0.393 175.800 176.117 0.127 0.000 0.999 38 I CA -0.689 60.649 61.300 0.064 0.000 1.129 38 I CB 1.543 39.560 38.000 0.028 0.000 1.288 38 I HN 0.452 nan 8.210 nan 0.000 0.444 39 I N 6.251 126.867 120.570 0.077 0.000 2.362 39 I HA 0.271 4.441 4.170 0.001 0.000 0.289 39 I C 0.579 176.690 176.117 -0.011 0.000 0.994 39 I CA -0.293 61.046 61.300 0.064 0.000 1.158 39 I CB 1.309 39.283 38.000 -0.043 0.000 1.315 39 I HN 0.642 nan 8.210 nan 0.000 0.451 40 E N 3.465 123.653 120.200 -0.019 0.000 4.517 40 E HA 0.308 4.658 4.350 0.001 0.000 0.408 40 E C 0.562 177.112 176.600 -0.084 0.000 1.456 40 E CA -0.493 55.867 56.400 -0.067 0.000 2.449 40 E CB 0.278 29.924 29.700 -0.089 0.000 1.556 40 E HN 0.683 nan 8.360 nan 0.000 0.781 41 G N -1.465 107.279 108.800 -0.093 0.000 2.507 41 G HA2 0.168 4.128 3.960 0.001 0.000 0.271 41 G HA3 0.168 4.128 3.960 0.001 0.000 0.271 41 G C -0.846 174.017 174.900 -0.062 0.000 1.189 41 G CA -0.100 44.895 45.100 -0.176 0.000 0.859 41 G HN 0.787 nan 8.290 nan 0.000 0.542 42 H N -2.397 116.705 119.070 0.054 0.000 2.971 42 H HA -0.201 4.356 4.556 0.001 0.000 0.281 42 H C 0.571 175.916 175.328 0.028 0.000 1.131 42 H CA 0.477 56.567 56.048 0.071 0.000 1.166 42 H CB -1.889 27.930 29.762 0.096 0.000 1.311 42 H HN 0.311 nan 8.280 nan 0.000 0.349 43 V N 0.827 120.771 119.914 0.049 0.000 2.686 43 V HA 0.121 4.242 4.120 0.001 0.000 0.295 43 V C 0.799 176.866 176.094 -0.045 0.000 1.055 43 V CA -0.083 62.212 62.300 -0.007 0.000 1.050 43 V CB 1.706 33.496 31.823 -0.055 0.000 0.984 43 V HN 0.233 nan 8.190 nan 0.000 0.482 44 K N 4.777 125.135 120.400 -0.069 0.000 2.358 44 K HA 0.514 4.834 4.320 0.001 0.000 0.260 44 K C -1.444 175.046 176.600 -0.183 0.000 0.956 44 K CA -0.661 55.568 56.287 -0.098 0.000 0.834 44 K CB 1.186 33.654 32.500 -0.053 0.000 1.102 44 K HN 0.485 nan 8.250 nan 0.000 0.431 45 I N 4.783 125.226 120.570 -0.211 0.000 2.354 45 I HA 0.218 4.389 4.170 0.001 0.000 0.286 45 I C 0.158 176.167 176.117 -0.181 0.000 1.007 45 I CA -0.704 60.437 61.300 -0.266 0.000 1.167 45 I CB 0.777 38.569 38.000 -0.348 0.000 1.320 45 I HN 0.604 nan 8.210 nan 0.000 0.458 46 C N 4.362 123.563 119.300 -0.166 0.000 2.443 46 C HA 0.620 5.081 4.460 0.001 0.000 0.369 46 C C 1.247 176.175 174.990 -0.104 0.000 1.241 46 C CA -0.552 58.394 59.018 -0.119 0.000 2.413 46 C CB 1.229 28.901 27.740 -0.114 0.000 2.451 46 C HN 0.866 nan 8.230 nan 0.000 0.595 47 A N 1.434 124.210 122.820 -0.074 0.000 2.584 47 A HA 0.414 4.735 4.320 0.001 0.000 0.239 47 A C 1.361 178.913 177.584 -0.052 0.000 1.043 47 A CA 0.970 52.973 52.037 -0.056 0.000 0.756 47 A CB -0.805 18.173 19.000 -0.036 0.000 0.963 47 A HN 2.314 nan 8.150 nan 0.000 0.511 48 G N 1.616 110.387 108.800 -0.049 0.000 2.179 48 G HA2 -0.159 3.802 3.960 0.001 0.000 0.220 48 G HA3 -0.159 3.802 3.960 0.001 0.000 0.220 48 G C 0.337 175.204 174.900 -0.056 0.000 0.990 48 G CA 0.199 45.276 45.100 -0.040 0.000 0.646 48 G HN 1.246 nan 8.290 nan 0.000 0.517 49 S N 1.187 116.838 115.700 -0.082 0.000 2.499 49 S HA 0.519 4.990 4.470 0.001 0.000 0.275 49 S C -0.080 174.471 174.600 -0.082 0.000 1.257 49 S CA -0.166 57.972 58.200 -0.103 0.000 1.050 49 S CB 1.246 64.347 63.200 -0.164 0.000 0.937 49 S HN 0.414 nan 8.310 nan 0.000 0.490 50 E N 2.836 123.001 120.200 -0.058 0.000 2.267 50 E HA 0.371 4.722 4.350 0.001 0.000 0.248 50 E C -1.044 175.546 176.600 -0.016 0.000 0.899 50 E CA -0.202 56.177 56.400 -0.035 0.000 0.764 50 E CB 1.215 30.905 29.700 -0.018 0.000 1.227 50 E HN 0.475 nan 8.360 nan 0.000 0.421 51 I N 1.950 122.509 120.570 -0.018 0.000 2.404 51 I HA 0.333 4.503 4.170 0.001 0.000 0.293 51 I C 0.967 177.093 176.117 0.016 0.000 0.992 51 I CA -0.569 60.746 61.300 0.025 0.000 1.149 51 I CB 1.775 39.794 38.000 0.031 0.000 1.315 51 I HN 0.511 nan 8.210 nan 0.000 0.446 52 G N 5.398 114.217 108.800 0.032 0.000 2.624 52 G HA2 0.331 4.292 3.960 0.001 0.000 0.217 52 G HA3 0.331 4.292 3.960 0.001 0.000 0.217 52 G C -0.277 174.574 174.900 -0.082 0.000 1.506 52 G CA -0.507 44.587 45.100 -0.011 0.000 1.072 52 G HN 0.509 nan 8.290 nan 0.000 0.568 53 K N -0.824 119.494 120.400 -0.138 0.000 2.110 53 K HA 0.419 4.739 4.320 0.001 0.000 0.263 53 K C -0.740 175.655 176.600 -0.342 0.000 0.975 53 K CA -0.607 55.451 56.287 -0.382 0.000 0.895 53 K CB 1.271 33.520 32.500 -0.418 0.000 1.060 53 K HN 0.346 nan 8.250 nan 0.000 0.448 54 F N -0.262 119.538 119.950 -0.250 0.000 3.090 54 F HA -0.291 4.237 4.527 0.001 0.000 0.282 54 F C 0.114 175.763 175.800 -0.252 0.000 0.923 54 F CA 0.045 57.848 58.000 -0.328 0.000 0.977 54 F CB -1.616 36.971 39.000 -0.688 0.000 0.954 54 F HN 0.559 nan 8.300 nan 0.000 0.695 55 N N 1.251 119.932 118.700 -0.031 0.000 2.524 55 N HA 0.460 5.200 4.740 0.001 0.000 0.283 55 N C 0.023 175.497 175.510 -0.059 0.000 1.142 55 N CA -0.519 52.507 53.050 -0.040 0.000 0.984 55 N CB 1.444 39.918 38.487 -0.022 0.000 1.155 55 N HN 0.345 nan 8.380 nan 0.000 0.467 56 R N 1.503 121.913 120.500 -0.150 0.000 2.437 56 R HA 0.382 4.723 4.340 0.001 0.000 0.310 56 R C -1.350 174.822 176.300 -0.213 0.000 0.955 56 R CA -0.481 55.566 56.100 -0.088 0.000 0.851 56 R CB 0.617 30.920 30.300 0.005 0.000 1.161 56 R HN 0.369 nan 8.270 nan 0.000 0.446 57 F N 3.877 123.882 119.950 0.091 0.000 2.403 57 F HA 0.362 4.890 4.527 0.001 0.000 0.355 57 F C 0.658 176.479 175.800 0.034 0.000 1.119 57 F CA -0.648 57.407 58.000 0.091 0.000 1.007 57 F CB 1.049 40.016 39.000 -0.055 0.000 1.194 57 F HN 0.330 nan 8.300 nan 0.000 0.443 58 H N 1.128 120.263 119.070 0.108 0.000 2.603 58 H HA 0.082 4.639 4.556 0.001 0.000 0.370 58 H C 0.096 175.409 175.328 -0.023 0.000 1.225 58 H CA -0.606 55.457 56.048 0.024 0.000 1.410 58 H CB 0.907 30.659 29.762 -0.017 0.000 1.495 58 H HN 0.561 nan 8.280 nan 0.000 0.602 59 Q N 0.394 120.215 119.800 0.036 0.000 2.398 59 Q HA -0.079 4.262 4.340 0.001 0.000 0.329 59 Q C 0.874 176.715 176.000 -0.266 0.000 1.079 59 Q CA 1.167 56.938 55.803 -0.053 0.000 1.041 59 Q CB -0.190 28.534 28.738 -0.023 0.000 1.084 59 Q HN 0.956 nan 8.270 nan 0.000 0.386 60 G N 2.078 110.817 108.800 -0.102 0.000 2.179 60 G HA2 -0.320 3.641 3.960 0.001 0.000 0.260 60 G HA3 -0.320 3.641 3.960 0.001 0.000 0.260 60 G C 0.235 175.149 174.900 0.023 0.000 0.977 60 G CA 0.048 45.108 45.100 -0.067 0.000 0.641 60 G HN 1.180 nan 8.290 nan 0.000 0.533 61 A N -0.318 122.507 122.820 0.007 0.000 2.498 61 A HA 0.613 4.934 4.320 0.001 0.000 0.239 61 A C 0.702 178.311 177.584 0.041 0.000 1.068 61 A CA 0.733 52.819 52.037 0.082 0.000 0.766 61 A CB 0.575 19.682 19.000 0.179 0.000 1.003 61 A HN 1.918 nan 8.150 nan 0.000 0.497 62 V N 1.357 121.290 119.914 0.033 0.000 2.483 62 V HA 0.715 4.835 4.120 0.001 0.000 0.297 62 V C -0.792 175.250 176.094 -0.087 0.000 1.027 62 V CA -0.817 61.464 62.300 -0.032 0.000 0.855 62 V CB 1.317 33.141 31.823 0.002 0.000 0.995 62 V HN 0.591 nan 8.190 nan 0.000 0.424 63 I N 4.678 125.143 120.570 -0.175 0.000 2.436 63 I HA 0.747 4.918 4.170 0.001 0.000 0.289 63 I C 1.042 177.038 176.117 -0.202 0.000 1.010 63 I CA 0.401 61.564 61.300 -0.228 0.000 1.098 63 I CB 0.870 38.634 38.000 -0.392 0.000 1.266 63 I HN 1.129 nan 8.210 nan 0.000 0.434 64 G N 4.848 113.544 108.800 -0.172 0.000 2.137 64 G HA2 -0.156 3.805 3.960 0.001 0.000 0.237 64 G HA3 -0.156 3.805 3.960 0.001 0.000 0.237 64 G C 0.124 174.919 174.900 -0.174 0.000 1.002 64 G CA 0.123 45.130 45.100 -0.154 0.000 0.702 64 G HN 0.773 nan 8.290 nan 0.000 0.515 65 V N -1.924 117.845 119.914 -0.241 0.000 2.924 65 V HA 0.662 4.783 4.120 0.001 0.000 0.305 65 V C 1.434 177.308 176.094 -0.367 0.000 1.073 65 V CA -1.099 61.015 62.300 -0.310 0.000 1.098 65 V CB 0.757 32.353 31.823 -0.378 0.000 1.000 65 V HN 0.299 nan 8.190 nan 0.000 0.484 66 M N 3.066 122.517 119.600 -0.248 0.000 2.235 66 M HA 0.161 4.642 4.480 0.001 0.000 0.336 66 M C -2.039 174.132 176.300 -0.215 0.000 1.146 66 M CA -1.003 54.191 55.300 -0.177 0.000 1.018 66 M CB -0.846 31.735 32.600 -0.032 0.000 1.694 66 M HN 0.552 nan 8.290 nan 0.000 0.451 67 P HA 0.025 nan 4.420 nan 0.000 0.267 67 P C -0.628 176.681 177.300 0.015 0.000 1.200 67 P CA 0.148 63.154 63.100 -0.158 0.000 0.772 67 P CB 0.285 31.562 31.700 -0.705 0.000 0.855 68 Q N 1.380 121.299 119.800 0.197 0.000 3.207 68 Q HA 0.159 4.500 4.340 0.001 0.000 0.335 68 Q C -0.561 175.479 176.000 0.068 0.000 1.374 68 Q CA 0.142 56.026 55.803 0.135 0.000 1.023 68 Q CB -0.183 28.640 28.738 0.142 0.000 1.576 68 Q HN 0.325 nan 8.270 nan 0.000 0.515 69 D N 0.250 120.646 120.400 -0.007 0.000 2.696 69 D HA 0.142 4.783 4.640 0.001 0.000 0.251 69 D C 0.526 176.860 176.300 0.057 0.000 1.188 69 D CA -0.490 53.498 54.000 -0.020 0.000 0.876 69 D CB 1.280 41.939 40.800 -0.235 0.000 1.334 69 D HN 0.191 nan 8.370 nan 0.000 0.540 70 L N 2.418 123.678 121.223 0.061 0.000 2.201 70 L HA 0.126 4.466 4.340 0.001 0.000 0.212 70 L C 2.096 179.007 176.870 0.069 0.000 1.105 70 L CA 1.083 55.960 54.840 0.063 0.000 0.775 70 L CB -0.119 41.967 42.059 0.045 0.000 0.913 70 L HN 0.489 nan 8.230 nan 0.000 0.440 71 G N -0.555 108.291 108.800 0.077 0.000 2.985 71 G HA2 -0.114 3.846 3.960 0.001 0.000 0.209 71 G HA3 -0.114 3.846 3.960 0.001 0.000 0.209 71 G C 0.366 175.317 174.900 0.085 0.000 1.165 71 G CA -0.393 44.746 45.100 0.066 0.000 0.776 71 G HN 0.146 nan 8.290 nan 0.000 0.541 72 F N 1.946 121.873 119.950 -0.039 0.000 2.495 72 F HA 0.364 4.892 4.527 0.001 0.000 0.365 72 F C 0.249 176.030 175.800 -0.032 0.000 1.090 72 F CA -1.755 56.216 58.000 -0.048 0.000 1.235 72 F CB 0.685 39.632 39.000 -0.087 0.000 1.119 72 F HN -0.028 nan 8.300 nan 0.000 0.562 73 N N 5.547 123.742 118.700 -0.842 0.000 2.402 73 N HA 0.029 4.769 4.740 0.001 0.000 0.259 73 N C 0.537 175.379 175.510 -1.114 0.000 1.167 73 N CA 0.275 52.889 53.050 -0.727 0.000 0.949 73 N CB 0.480 38.703 38.487 -0.441 0.000 1.212 73 N HN 0.774 nan 8.380 nan 0.000 0.493 74 Q N 1.381 120.829 119.800 -0.587 0.000 2.508 74 Q HA -0.093 4.247 4.340 0.001 0.000 0.214 74 Q C 0.575 176.480 176.000 -0.159 0.000 0.979 74 Q CA 0.744 56.397 55.803 -0.250 0.000 0.911 74 Q CB 0.278 29.007 28.738 -0.014 0.000 0.969 74 Q HN 0.665 nan 8.270 nan 0.000 0.504 75 Q N -0.002 119.670 119.800 -0.213 0.000 2.378 75 Q HA 0.058 4.398 4.340 0.001 0.000 0.205 75 Q C 0.513 176.458 176.000 -0.092 0.000 0.954 75 Q CA 0.457 56.188 55.803 -0.119 0.000 0.901 75 Q CB 0.124 28.797 28.738 -0.108 0.000 0.981 75 Q HN 0.399 nan 8.270 nan 0.000 0.483 76 L N 1.444 122.586 121.223 -0.135 0.000 2.380 76 L HA 0.081 4.421 4.340 0.001 0.000 0.273 76 L C 0.303 177.204 176.870 0.051 0.000 1.138 76 L CA -0.662 54.152 54.840 -0.044 0.000 0.832 76 L CB 0.223 42.248 42.059 -0.056 0.000 1.124 76 L HN 0.010 nan 8.230 nan 0.000 0.454 77 L N 4.144 125.391 121.223 0.039 0.000 2.401 77 L HA 0.225 4.565 4.340 0.001 0.000 0.283 77 L C 0.480 177.389 176.870 0.065 0.000 1.151 77 L CA 0.247 55.114 54.840 0.045 0.000 0.942 77 L CB -0.117 41.953 42.059 0.019 0.000 1.283 77 L HN 0.733 nan 8.230 nan 0.000 0.442 78 T N 1.414 116.028 114.554 0.100 0.000 2.936 78 T HA 0.641 4.992 4.350 0.001 0.000 0.282 78 T C -0.099 174.616 174.700 0.026 0.000 1.003 78 T CA -0.900 61.250 62.100 0.083 0.000 1.005 78 T CB 1.759 70.706 68.868 0.132 0.000 1.097 78 T HN 0.483 nan 8.240 nan 0.000 0.532 79 K N 0.143 120.546 120.400 0.005 0.000 2.395 79 K HA 0.626 4.946 4.320 0.001 0.000 0.247 79 K C -1.096 175.483 176.600 -0.035 0.000 0.973 79 K CA -0.976 55.301 56.287 -0.016 0.000 0.828 79 K CB 2.398 34.895 32.500 -0.005 0.000 1.272 79 K HN 0.671 nan 8.250 nan 0.000 0.439 80 T N 1.115 115.641 114.554 -0.046 0.000 2.847 80 T HA 0.283 4.634 4.350 0.001 0.000 0.291 80 T C -0.799 173.879 174.700 -0.036 0.000 0.998 80 T CA -0.614 61.454 62.100 -0.053 0.000 0.967 80 T CB 1.161 69.978 68.868 -0.086 0.000 0.954 80 T HN 0.165 nan 8.240 nan 0.000 0.441 81 V N 5.454 125.360 119.914 -0.013 0.000 2.347 81 V HA 0.533 4.653 4.120 0.001 0.000 0.280 81 V C -0.214 175.904 176.094 0.038 0.000 1.021 81 V CA -0.674 61.632 62.300 0.009 0.000 0.847 81 V CB 0.977 32.810 31.823 0.016 0.000 0.990 81 V HN 0.801 nan 8.190 nan 0.000 0.444 82 I N 3.770 124.374 120.570 0.057 0.000 2.436 82 I HA 0.574 4.744 4.170 0.001 0.000 0.289 82 I C 1.063 177.246 176.117 0.111 0.000 1.010 82 I CA -0.259 61.114 61.300 0.122 0.000 1.098 82 I CB 2.056 40.156 38.000 0.166 0.000 1.266 82 I HN 0.693 nan 8.210 nan 0.000 0.434 83 G N 4.594 113.467 108.800 0.121 0.000 2.803 83 G HA2 0.183 4.143 3.960 0.001 0.000 0.177 83 G HA3 0.183 4.143 3.960 0.001 0.000 0.177 83 G C -0.516 174.446 174.900 0.103 0.000 1.629 83 G CA -0.120 45.038 45.100 0.097 0.000 1.077 83 G HN 0.534 nan 8.290 nan 0.000 0.556 84 D N -1.588 118.877 120.400 0.110 0.000 2.299 84 D HA 0.423 5.064 4.640 0.001 0.000 0.243 84 D C -0.144 176.252 176.300 0.160 0.000 0.982 84 D CA -0.481 53.582 54.000 0.105 0.000 0.924 84 D CB 1.067 41.970 40.800 0.171 0.000 1.238 84 D HN 0.581 nan 8.370 nan 0.000 0.484 85 H N -1.193 117.958 119.070 0.136 0.000 2.921 85 H HA -0.159 4.398 4.556 0.001 0.000 0.281 85 H C -0.202 175.136 175.328 0.017 0.000 1.165 85 H CA 0.680 56.783 56.048 0.091 0.000 1.151 85 H CB -1.201 28.598 29.762 0.062 0.000 1.311 85 H HN 0.256 nan 8.280 nan 0.000 0.361 86 N N 0.746 119.489 118.700 0.071 0.000 2.513 86 N HA 0.374 5.115 4.740 0.001 0.000 0.274 86 N C 0.218 175.624 175.510 -0.173 0.000 1.189 86 N CA -0.078 52.936 53.050 -0.059 0.000 0.975 86 N CB 1.492 39.997 38.487 0.030 0.000 1.157 86 N HN 0.207 nan 8.380 nan 0.000 0.465 87 I N 1.860 122.190 120.570 -0.399 0.000 2.389 87 I HA 0.308 4.478 4.170 0.001 0.000 0.288 87 I C -0.940 174.804 176.117 -0.622 0.000 0.999 87 I CA -0.603 60.423 61.300 -0.457 0.000 1.129 87 I CB 0.735 38.376 38.000 -0.598 0.000 1.288 87 I HN 0.231 nan 8.210 nan 0.000 0.444 88 F N 5.618 125.396 119.950 -0.287 0.000 2.347 88 F HA 0.479 5.007 4.527 0.001 0.000 0.366 88 F C 0.727 176.457 175.800 -0.117 0.000 1.107 88 F CA -0.782 57.126 58.000 -0.153 0.000 1.058 88 F CB 0.596 39.505 39.000 -0.152 0.000 1.236 88 F HN 0.340 nan 8.300 nan 0.000 0.456 89 R N 0.852 121.284 120.500 -0.114 0.000 2.783 89 R HA 0.191 4.531 4.340 0.001 0.000 0.276 89 R C -0.086 176.191 176.300 -0.038 0.000 1.223 89 R CA -0.711 55.252 56.100 -0.227 0.000 1.173 89 R CB 0.304 30.445 30.300 -0.265 0.000 1.157 89 R HN 0.501 nan 8.270 nan 0.000 0.600 90 E N 0.776 120.931 120.200 -0.075 0.000 2.493 90 E HA -0.052 4.298 4.350 0.001 0.000 0.255 90 E C -0.468 176.067 176.600 -0.110 0.000 0.999 90 E CA 0.758 57.048 56.400 -0.183 0.000 0.934 90 E CB -0.367 29.229 29.700 -0.173 0.000 0.940 90 E HN 0.429 nan 8.360 nan 0.000 0.473 91 Y N -0.344 120.011 120.300 0.091 0.000 4.798 91 Y HA -0.341 4.209 4.550 0.001 0.000 0.237 91 Y C 0.595 176.528 175.900 0.055 0.000 1.017 91 Y CA 0.404 58.543 58.100 0.064 0.000 2.010 91 Y CB -2.262 36.225 38.460 0.045 0.000 1.582 91 Y HN 0.483 nan 8.280 nan 0.000 0.621 92 S N 1.646 117.433 115.700 0.145 0.000 2.579 92 S HA 0.447 4.917 4.470 0.001 0.000 0.275 92 S C 0.054 174.743 174.600 0.149 0.000 1.345 92 S CA -0.033 58.248 58.200 0.135 0.000 1.031 92 S CB 1.290 64.574 63.200 0.141 0.000 0.892 92 S HN 0.473 nan 8.310 nan 0.000 0.529 93 N N 0.590 119.379 118.700 0.147 0.000 2.454 93 N HA 0.500 5.241 4.740 0.001 0.000 0.291 93 N C -1.448 174.150 175.510 0.145 0.000 1.079 93 N CA -0.825 52.331 53.050 0.177 0.000 0.893 93 N CB 1.111 39.769 38.487 0.286 0.000 1.512 93 N HN 0.460 nan 8.380 nan 0.000 0.497 94 I N 1.907 122.513 120.570 0.060 0.000 2.389 94 I HA 0.268 4.439 4.170 0.001 0.000 0.288 94 I C -0.009 176.135 176.117 0.044 0.000 0.999 94 I CA -0.419 60.865 61.300 -0.027 0.000 1.129 94 I CB 0.844 38.765 38.000 -0.131 0.000 1.288 94 I HN 0.647 nan 8.210 nan 0.000 0.444 95 H N 5.206 124.178 119.070 -0.162 0.000 2.467 95 H HA 0.294 4.851 4.556 0.001 0.000 0.331 95 H C 0.093 175.337 175.328 -0.141 0.000 1.120 95 H CA -0.794 55.184 56.048 -0.116 0.000 1.270 95 H CB 2.404 32.128 29.762 -0.064 0.000 1.466 95 H HN 0.506 nan 8.280 nan 0.000 0.504 96 K N 1.453 121.810 120.400 -0.073 0.000 2.118 96 K HA 0.336 4.657 4.320 0.001 0.000 0.240 96 K C 0.573 177.100 176.600 -0.123 0.000 1.035 96 K CA -0.702 55.524 56.287 -0.102 0.000 0.899 96 K CB 0.453 32.885 32.500 -0.112 0.000 1.085 96 K HN 0.539 nan 8.250 nan 0.000 0.498 97 G N -0.645 108.092 108.800 -0.105 0.000 2.651 97 G HA2 0.153 4.114 3.960 0.001 0.000 0.260 97 G HA3 0.153 4.114 3.960 0.001 0.000 0.260 97 G C 0.604 175.392 174.900 -0.187 0.000 1.216 97 G CA -0.156 44.886 45.100 -0.098 0.000 0.913 97 G HN 0.757 nan 8.290 nan 0.000 0.535 98 T N -2.938 111.556 114.554 -0.100 0.000 3.001 98 T HA 0.316 4.666 4.350 0.001 0.000 0.251 98 T C 0.706 175.582 174.700 0.293 0.000 1.040 98 T CA 0.248 62.332 62.100 -0.027 0.000 0.985 98 T CB 0.184 69.031 68.868 -0.036 0.000 1.011 98 T HN 0.373 nan 8.240 nan 0.000 0.509 99 K N 0.574 121.083 120.400 0.181 0.000 2.395 99 K HA 0.486 4.806 4.320 0.001 0.000 0.247 99 K C 0.229 176.901 176.600 0.120 0.000 0.973 99 K CA -0.717 55.668 56.287 0.162 0.000 0.828 99 K CB 2.251 34.833 32.500 0.138 0.000 1.272 99 K HN -0.103 nan 8.250 nan 0.000 0.439 100 E N 0.774 121.032 120.200 0.096 0.000 2.204 100 E HA -0.182 4.168 4.350 0.001 0.000 0.194 100 E C 0.212 176.847 176.600 0.058 0.000 0.989 100 E CA 1.372 57.813 56.400 0.069 0.000 0.824 100 E CB 0.098 29.828 29.700 0.051 0.000 0.756 100 E HN 0.499 nan 8.360 nan 0.000 0.477 101 D N -0.760 119.678 120.400 0.064 0.000 2.525 101 D HA 0.047 4.687 4.640 0.001 0.000 0.229 101 D C -0.313 176.027 176.300 0.068 0.000 1.202 101 D CA -0.187 53.849 54.000 0.059 0.000 0.828 101 D CB 0.681 41.516 40.800 0.058 0.000 1.008 101 D HN -0.121 nan 8.370 nan 0.000 0.493 102 S N 1.067 116.808 115.700 0.068 0.000 2.564 102 S HA 0.322 4.793 4.470 0.001 0.000 0.141 102 S C -2.922 171.700 174.600 0.037 0.000 1.474 102 S CA -0.892 57.350 58.200 0.069 0.000 1.236 102 S CB 0.622 63.887 63.200 0.108 0.000 1.481 102 S HN -0.010 nan 8.310 nan 0.000 0.397 103 P HA 0.295 nan 4.420 nan 0.000 0.276 103 P C -0.419 176.863 177.300 -0.029 0.000 1.261 103 P CA -0.180 62.919 63.100 -0.003 0.000 0.800 103 P CB 0.468 32.170 31.700 0.003 0.000 1.066 104 T N 0.566 115.090 114.554 -0.050 0.000 2.794 104 T HA 0.326 4.677 4.350 0.001 0.000 0.296 104 T C -0.045 174.631 174.700 -0.040 0.000 0.949 104 T CA -0.075 61.982 62.100 -0.070 0.000 1.101 104 T CB 0.045 68.859 68.868 -0.090 0.000 0.905 104 T HN 0.090 nan 8.240 nan 0.000 0.516 105 V N 5.317 125.213 119.914 -0.031 0.000 2.588 105 V HA 0.564 4.684 4.120 0.001 0.000 0.304 105 V C -0.301 175.808 176.094 0.026 0.000 1.042 105 V CA -0.816 61.486 62.300 0.003 0.000 0.877 105 V CB 1.697 33.526 31.823 0.010 0.000 0.996 105 V HN 0.781 nan 8.190 nan 0.000 0.425 106 I N 3.022 123.632 120.570 0.067 0.000 2.466 106 I HA 0.605 4.776 4.170 0.001 0.000 0.289 106 I C 0.985 177.167 176.117 0.110 0.000 1.026 106 I CA -0.252 61.123 61.300 0.124 0.000 1.078 106 I CB 2.180 40.313 38.000 0.223 0.000 1.249 106 I HN 0.733 nan 8.210 nan 0.000 0.429 107 G N 5.146 113.994 108.800 0.079 0.000 3.152 107 G HA2 0.189 4.150 3.960 0.001 0.000 0.157 107 G HA3 0.189 4.150 3.960 0.001 0.000 0.157 107 G C -0.076 174.863 174.900 0.063 0.000 1.786 107 G CA -0.200 44.934 45.100 0.057 0.000 1.055 107 G HN 0.554 nan 8.290 nan 0.000 0.528 108 N N -0.010 118.705 118.700 0.024 0.000 2.370 108 N HA 0.336 5.077 4.740 0.001 0.000 0.303 108 N C -0.444 175.047 175.510 -0.032 0.000 1.103 108 N CA -0.564 52.508 53.050 0.036 0.000 0.848 108 N CB 1.821 40.342 38.487 0.058 0.000 1.235 108 N HN 0.512 nan 8.380 nan 0.000 0.496 109 K N -0.523 119.882 120.400 0.008 0.000 3.088 109 K HA -0.168 4.153 4.320 0.001 0.000 0.273 109 K C -0.587 175.914 176.600 -0.166 0.000 1.111 109 K CA 0.553 56.812 56.287 -0.048 0.000 0.803 109 K CB -1.158 31.294 32.500 -0.079 0.000 1.226 109 K HN 0.576 nan 8.250 nan 0.000 0.485 110 N N 0.411 118.980 118.700 -0.220 0.000 2.513 110 N HA 0.177 4.917 4.740 0.001 0.000 0.274 110 N C -0.807 174.361 175.510 -0.570 0.000 1.189 110 N CA -0.009 52.771 53.050 -0.451 0.000 0.975 110 N CB 0.631 38.795 38.487 -0.539 0.000 1.157 110 N HN 0.090 nan 8.380 nan 0.000 0.465 111 Y N 1.323 121.120 120.300 -0.838 0.000 2.326 111 Y HA 0.370 4.921 4.550 0.001 0.000 0.331 111 Y C -1.262 174.112 175.900 -0.876 0.000 0.962 111 Y CA -0.892 56.807 58.100 -0.669 0.000 1.167 111 Y CB 0.512 38.741 38.460 -0.385 0.000 1.148 111 Y HN 0.338 nan 8.280 nan 0.000 0.463 112 F N 6.485 126.139 119.950 -0.494 0.000 2.347 112 F HA 0.447 4.974 4.527 0.001 0.000 0.366 112 F C 0.186 175.829 175.800 -0.262 0.000 1.107 112 F CA -0.642 57.156 58.000 -0.337 0.000 1.058 112 F CB 0.771 39.528 39.000 -0.405 0.000 1.236 112 F HN 0.333 nan 8.300 nan 0.000 0.456 113 M N 1.488 121.105 119.600 0.028 0.000 2.103 113 M HA 0.281 4.762 4.480 0.001 0.000 0.291 113 M C 1.141 177.384 176.300 -0.094 0.000 1.216 113 M CA -0.173 55.153 55.300 0.043 0.000 1.132 113 M CB 0.379 33.048 32.600 0.114 0.000 1.396 113 M HN 0.748 nan 8.290 nan 0.000 0.479 114 G N 0.769 109.484 108.800 -0.142 0.000 2.224 114 G HA2 -0.061 3.900 3.960 0.001 0.000 0.239 114 G HA3 -0.061 3.900 3.960 0.001 0.000 0.239 114 G C 0.235 174.814 174.900 -0.535 0.000 1.240 114 G CA -0.011 44.925 45.100 -0.273 0.000 0.896 114 G HN 1.012 nan 8.290 nan 0.000 0.496 115 N N -1.197 117.416 118.700 -0.146 0.000 2.741 115 N HA -0.233 4.507 4.740 0.001 0.000 0.251 115 N C 0.774 176.248 175.510 -0.059 0.000 1.112 115 N CA 1.079 54.091 53.050 -0.064 0.000 0.750 115 N CB -0.925 37.514 38.487 -0.081 0.000 1.119 115 N HN 0.920 nan 8.380 nan 0.000 0.561 116 S N -0.866 114.810 115.700 -0.039 0.000 2.617 116 S HA 0.467 4.937 4.470 0.001 0.000 0.269 116 S C -0.206 174.459 174.600 0.108 0.000 1.292 116 S CA -0.528 57.690 58.200 0.029 0.000 1.010 116 S CB 1.994 65.219 63.200 0.042 0.000 0.944 116 S HN 0.396 nan 8.310 nan 0.000 0.536 117 H N -0.464 118.597 119.070 -0.015 0.000 2.759 117 H HA 0.618 5.174 4.556 0.001 0.000 0.354 117 H C -1.788 173.495 175.328 -0.076 0.000 1.074 117 H CA -0.734 55.285 56.048 -0.049 0.000 1.226 117 H CB 1.519 31.229 29.762 -0.086 0.000 1.648 117 H HN 0.526 nan 8.280 nan 0.000 0.529 118 V N 5.371 124.849 119.914 -0.725 0.000 2.350 118 V HA 0.480 4.601 4.120 0.001 0.000 0.285 118 V C 1.004 176.583 176.094 -0.859 0.000 1.014 118 V CA -0.164 61.768 62.300 -0.613 0.000 0.831 118 V CB 1.207 32.839 31.823 -0.319 0.000 1.000 118 V HN 1.030 nan 8.190 nan 0.000 0.433 119 G N 2.737 111.082 108.800 -0.759 0.000 2.634 119 G HA2 0.314 4.274 3.960 0.001 0.000 0.255 119 G HA3 0.314 4.274 3.960 0.001 0.000 0.255 119 G C -0.075 174.579 174.900 -0.410 0.000 1.205 119 G CA -0.421 44.349 45.100 -0.550 0.000 0.884 119 G HN 1.080 nan 8.290 nan 0.000 0.549 120 H N -1.289 117.625 119.070 -0.259 0.000 3.001 120 H HA 0.193 4.750 4.556 0.001 0.000 0.334 120 H C 0.224 175.302 175.328 -0.418 0.000 1.034 120 H CA 0.188 56.071 56.048 -0.276 0.000 1.420 120 H CB 0.386 29.985 29.762 -0.271 0.000 1.405 120 H HN 0.584 nan 8.280 nan 0.000 0.593 121 D N -0.047 120.188 120.400 -0.275 0.000 3.077 121 D HA -0.227 4.413 4.640 0.001 0.000 0.212 121 D C -0.424 175.674 176.300 -0.336 0.000 1.125 121 D CA 0.854 54.656 54.000 -0.329 0.000 0.970 121 D CB -1.781 38.684 40.800 -0.558 0.000 1.110 121 D HN 0.559 nan 8.370 nan 0.000 0.419 122 C N 1.337 120.446 119.300 -0.319 0.000 2.676 122 C HA 0.257 4.717 4.460 0.001 0.000 0.416 122 C C 0.920 175.816 174.990 -0.155 0.000 1.299 122 C CA -0.318 58.552 59.018 -0.247 0.000 2.048 122 C CB 0.089 27.690 27.740 -0.231 0.000 2.713 122 C HN 0.193 nan 8.230 nan 0.000 0.624 123 I N 4.143 124.628 120.570 -0.142 0.000 2.418 123 I HA 0.459 4.629 4.170 0.001 0.000 0.287 123 I C -0.432 175.643 176.117 -0.070 0.000 1.008 123 I CA -0.368 60.881 61.300 -0.084 0.000 1.104 123 I CB 1.079 39.034 38.000 -0.075 0.000 1.264 123 I HN 0.361 nan 8.210 nan 0.000 0.438 124 L N 4.814 126.025 121.223 -0.019 0.000 2.362 124 L HA 0.741 5.082 4.340 0.001 0.000 0.271 124 L C 0.907 177.781 176.870 0.005 0.000 1.002 124 L CA -0.029 54.809 54.840 -0.004 0.000 0.818 124 L CB 1.880 43.966 42.059 0.044 0.000 1.298 124 L HN 0.703 nan 8.230 nan 0.000 0.420 125 G N 1.397 110.190 108.800 -0.012 0.000 3.152 125 G HA2 0.174 4.134 3.960 0.001 0.000 0.157 125 G HA3 0.174 4.134 3.960 0.001 0.000 0.157 125 G C -0.170 174.693 174.900 -0.062 0.000 1.786 125 G CA -0.300 44.791 45.100 -0.015 0.000 1.055 125 G HN 0.541 nan 8.290 nan 0.000 0.528 126 N N 0.734 119.362 118.700 -0.120 0.000 2.370 126 N HA 0.258 4.998 4.740 0.001 0.000 0.303 126 N C -0.240 175.006 175.510 -0.440 0.000 1.103 126 N CA -0.590 52.335 53.050 -0.208 0.000 0.848 126 N CB 1.438 39.832 38.487 -0.156 0.000 1.235 126 N HN 0.514 nan 8.380 nan 0.000 0.496 127 N N -0.021 118.397 118.700 -0.471 0.000 2.800 127 N HA -0.168 4.573 4.740 0.001 0.000 0.250 127 N C -0.846 174.329 175.510 -0.557 0.000 1.078 127 N CA 0.568 53.210 53.050 -0.680 0.000 0.804 127 N CB -0.898 36.667 38.487 -1.537 0.000 1.135 127 N HN 0.613 nan 8.380 nan 0.000 0.565 128 N N 0.856 119.307 118.700 -0.415 0.000 2.467 128 N HA 0.418 5.159 4.740 0.001 0.000 0.262 128 N C 0.299 175.575 175.510 -0.390 0.000 1.234 128 N CA 0.251 53.103 53.050 -0.330 0.000 0.952 128 N CB 1.121 39.443 38.487 -0.274 0.000 1.158 128 N HN 0.176 nan 8.380 nan 0.000 0.463 129 I N 1.547 121.913 120.570 -0.340 0.000 2.466 129 I HA 0.307 4.478 4.170 0.001 0.000 0.289 129 I C -0.549 175.268 176.117 -0.500 0.000 1.026 129 I CA -0.556 60.493 61.300 -0.418 0.000 1.078 129 I CB 1.801 39.588 38.000 -0.355 0.000 1.249 129 I HN 0.126 nan 8.210 nan 0.000 0.429 130 L N 5.604 126.570 121.223 -0.430 0.000 2.305 130 L HA 0.473 4.813 4.340 0.001 0.000 0.284 130 L C 0.646 177.368 176.870 -0.246 0.000 1.013 130 L CA -0.579 54.078 54.840 -0.306 0.000 0.819 130 L CB 1.561 43.554 42.059 -0.111 0.000 1.227 130 L HN 0.668 nan 8.230 nan 0.000 0.417 131 T N -1.728 112.650 114.554 -0.294 0.000 2.753 131 T HA 0.083 4.433 4.350 0.001 0.000 0.309 131 T C 0.464 175.149 174.700 -0.025 0.000 1.043 131 T CA -0.443 61.564 62.100 -0.154 0.000 0.964 131 T CB 0.609 69.390 68.868 -0.145 0.000 1.206 131 T HN 0.475 nan 8.240 nan 0.000 0.528 132 H N 0.042 119.102 119.070 -0.016 0.000 3.004 132 H HA 0.221 4.778 4.556 0.001 0.000 0.316 132 H C 1.744 177.084 175.328 0.021 0.000 1.014 132 H CA 1.646 57.705 56.048 0.019 0.000 1.454 132 H CB -0.167 29.612 29.762 0.029 0.000 1.472 132 H HN 1.129 nan 8.280 nan 0.000 0.571 133 G N 3.223 111.920 108.800 -0.171 0.000 2.168 133 G HA2 -0.296 3.664 3.960 0.001 0.000 0.263 133 G HA3 -0.296 3.664 3.960 0.001 0.000 0.263 133 G C 0.466 175.365 174.900 -0.002 0.000 0.977 133 G CA 0.353 45.435 45.100 -0.031 0.000 0.659 133 G HN 0.926 nan 8.290 nan 0.000 0.533 134 A N -0.578 122.233 122.820 -0.016 0.000 2.477 134 A HA 0.602 4.923 4.320 0.001 0.000 0.246 134 A C 0.372 177.968 177.584 0.020 0.000 1.078 134 A CA 0.603 52.633 52.037 -0.010 0.000 0.770 134 A CB 0.938 19.907 19.000 -0.052 0.000 1.011 134 A HN 1.172 nan 8.150 nan 0.000 0.494 135 V N 4.260 124.188 119.914 0.024 0.000 2.487 135 V HA 0.342 4.462 4.120 0.001 0.000 0.298 135 V C -0.252 175.857 176.094 0.025 0.000 1.028 135 V CA -0.295 62.044 62.300 0.064 0.000 0.860 135 V CB 1.431 33.283 31.823 0.048 0.000 0.991 135 V HN 0.752 nan 8.190 nan 0.000 0.427 136 L N 4.569 125.788 121.223 -0.005 0.000 2.280 136 L HA 0.683 5.023 4.340 0.001 0.000 0.287 136 L C 0.759 177.566 176.870 -0.105 0.000 1.023 136 L CA -0.455 54.342 54.840 -0.072 0.000 0.819 136 L CB 1.662 43.654 42.059 -0.113 0.000 1.212 136 L HN 0.782 nan 8.230 nan 0.000 0.420 137 A N 2.872 125.633 122.820 -0.098 0.000 2.429 137 A HA 0.434 4.755 4.320 0.001 0.000 0.242 137 A C 0.818 178.226 177.584 -0.294 0.000 1.088 137 A CA 0.318 52.266 52.037 -0.148 0.000 0.784 137 A CB 0.107 19.026 19.000 -0.134 0.000 1.038 137 A HN 0.791 nan 8.150 nan 0.000 0.501 138 G N -0.956 107.580 108.800 -0.440 0.000 2.559 138 G HA2 0.350 4.310 3.960 0.001 0.000 0.235 138 G HA3 0.350 4.310 3.960 0.001 0.000 0.235 138 G C 0.262 174.793 174.900 -0.614 0.000 1.266 138 G CA 0.590 45.193 45.100 -0.828 0.000 0.847 138 G HN 1.141 nan 8.290 nan 0.000 0.583 139 H N -1.902 116.801 119.070 -0.613 0.000 2.862 139 H HA -0.168 4.388 4.556 0.001 0.000 0.290 139 H C 0.042 175.074 175.328 -0.493 0.000 1.211 139 H CA 0.783 56.460 56.048 -0.620 0.000 1.140 139 H CB -2.097 26.924 29.762 -1.236 0.000 1.341 139 H HN 0.295 nan 8.280 nan 0.000 0.392 140 V N 1.373 121.106 119.914 -0.301 0.000 2.472 140 V HA 0.326 4.446 4.120 0.001 0.000 0.290 140 V C 0.862 176.785 176.094 -0.284 0.000 1.037 140 V CA -0.239 61.918 62.300 -0.239 0.000 0.908 140 V CB 2.161 33.886 31.823 -0.164 0.000 0.985 140 V HN 0.263 nan 8.190 nan 0.000 0.454 141 T N 6.116 120.429 114.554 -0.401 0.000 2.770 141 T HA 0.648 4.999 4.350 0.001 0.000 0.283 141 T C -0.652 173.915 174.700 -0.221 0.000 0.988 141 T CA -0.347 61.476 62.100 -0.461 0.000 0.957 141 T CB 1.080 69.296 68.868 -1.087 0.000 0.930 141 T HN 0.208 nan 8.240 nan 0.000 0.443 142 L N 2.711 123.873 121.223 -0.102 0.000 2.317 142 L HA 0.660 5.001 4.340 0.001 0.000 0.281 142 L C 1.191 178.083 176.870 0.038 0.000 1.024 142 L CA -0.016 54.819 54.840 -0.007 0.000 0.810 142 L CB 1.385 43.426 42.059 -0.029 0.000 1.240 142 L HN 0.802 nan 8.230 nan 0.000 0.427 143 G N 2.112 110.978 108.800 0.110 0.000 3.107 143 G HA2 0.089 4.049 3.960 0.001 0.000 0.155 143 G HA3 0.089 4.049 3.960 0.001 0.000 0.155 143 G C -0.067 174.847 174.900 0.023 0.000 1.875 143 G CA -0.218 44.953 45.100 0.118 0.000 1.004 143 G HN 0.576 nan 8.290 nan 0.000 0.480 144 N N -0.875 117.830 118.700 0.008 0.000 2.272 144 N HA 0.384 5.125 4.740 0.001 0.000 0.305 144 N C -0.729 174.704 175.510 -0.129 0.000 1.103 144 N CA -0.654 52.345 53.050 -0.084 0.000 0.791 144 N CB 1.953 40.455 38.487 0.024 0.000 1.356 144 N HN 0.310 nan 8.380 nan 0.000 0.486 145 F N -1.206 118.550 119.950 -0.323 0.000 3.084 145 F HA -0.276 4.252 4.527 0.001 0.000 0.286 145 F C 0.698 176.365 175.800 -0.221 0.000 0.855 145 F CA 0.363 58.136 58.000 -0.378 0.000 1.091 145 F CB -1.743 36.722 39.000 -0.892 0.000 1.177 145 F HN 0.544 nan 8.300 nan 0.000 0.542 146 A N -0.102 122.702 122.820 -0.026 0.000 2.322 146 A HA 0.640 4.961 4.320 0.001 0.000 0.269 146 A C -0.648 176.986 177.584 0.083 0.000 1.094 146 A CA -0.162 51.899 52.037 0.040 0.000 0.807 146 A CB 0.566 19.573 19.000 0.013 0.000 1.047 146 A HN 0.373 nan 8.150 nan 0.000 0.487 147 F N 2.493 122.420 119.950 -0.038 0.000 2.499 147 F HA 0.534 5.061 4.527 0.001 0.000 0.333 147 F C -0.927 174.852 175.800 -0.035 0.000 1.138 147 F CA -0.843 57.131 58.000 -0.045 0.000 0.945 147 F CB 1.219 40.203 39.000 -0.026 0.000 1.181 147 F HN 0.319 nan 8.300 nan 0.000 0.435 148 I N 5.138 125.528 120.570 -0.301 0.000 2.354 148 I HA 0.271 4.441 4.170 0.001 0.000 0.286 148 I C 0.156 176.115 176.117 -0.264 0.000 1.007 148 I CA -0.323 60.873 61.300 -0.172 0.000 1.167 148 I CB 0.992 38.916 38.000 -0.127 0.000 1.320 148 I HN 0.469 nan 8.210 nan 0.000 0.458 149 S N 3.843 119.512 115.700 -0.051 0.000 2.614 149 S HA 0.493 4.964 4.470 0.001 0.000 0.265 149 S C 0.811 175.404 174.600 -0.011 0.000 1.303 149 S CA -0.526 57.676 58.200 0.003 0.000 1.000 149 S CB 1.308 64.596 63.200 0.145 0.000 0.935 149 S HN 0.808 nan 8.310 nan 0.000 0.551 150 G N 0.013 108.820 108.800 0.012 0.000 2.664 150 G HA2 0.383 4.344 3.960 0.001 0.000 0.242 150 G HA3 0.383 4.344 3.960 0.001 0.000 0.242 150 G C 0.061 174.979 174.900 0.031 0.000 1.225 150 G CA -0.693 44.422 45.100 0.026 0.000 0.849 150 G HN 0.911 nan 8.290 nan 0.000 0.581 151 L N -2.262 118.977 121.223 0.027 0.000 3.717 151 L HA -0.167 4.173 4.340 0.001 0.000 0.414 151 L C -0.286 176.596 176.870 0.020 0.000 1.228 151 L CA -0.350 54.503 54.840 0.023 0.000 0.918 151 L CB -2.313 39.761 42.059 0.025 0.000 1.865 151 L HN 0.233 nan 8.230 nan 0.000 0.922 152 V N -0.084 119.840 119.914 0.016 0.000 2.495 152 V HA 0.822 4.942 4.120 0.001 0.000 0.298 152 V C 0.601 176.702 176.094 0.011 0.000 1.031 152 V CA 0.030 62.340 62.300 0.016 0.000 0.871 152 V CB 1.813 33.646 31.823 0.017 0.000 0.988 152 V HN 0.317 nan 8.190 nan 0.000 0.432 153 A N 4.806 127.635 122.820 0.015 0.000 2.271 153 A HA 0.806 5.126 4.320 0.001 0.000 0.317 153 A C -0.671 176.929 177.584 0.026 0.000 1.245 153 A CA -0.461 51.583 52.037 0.012 0.000 0.857 153 A CB 1.038 20.045 19.000 0.012 0.000 1.175 153 A HN 0.671 nan 8.150 nan 0.000 0.512 154 V N 4.101 124.026 119.914 0.018 0.000 2.417 154 V HA 0.224 4.345 4.120 0.001 0.000 0.291 154 V C 0.366 176.493 176.094 0.055 0.000 1.024 154 V CA -0.722 61.604 62.300 0.044 0.000 0.861 154 V CB 1.319 33.155 31.823 0.022 0.000 0.985 154 V HN 0.949 nan 8.190 nan 0.000 0.436 155 H N 4.427 123.509 119.070 0.021 0.000 2.848 155 H HA 0.134 4.690 4.556 0.001 0.000 0.341 155 H C 0.321 175.664 175.328 0.024 0.000 1.060 155 H CA 0.117 56.187 56.048 0.036 0.000 1.444 155 H CB 0.763 30.564 29.762 0.065 0.000 1.446 155 H HN 0.683 nan 8.280 nan 0.000 0.583 156 Q N 3.234 123.022 119.800 -0.021 0.000 2.326 156 Q HA -0.138 4.203 4.340 0.001 0.000 0.314 156 Q C 0.137 176.291 176.000 0.256 0.000 1.091 156 Q CA 0.895 56.678 55.803 -0.035 0.000 0.974 156 Q CB 0.354 29.016 28.738 -0.126 0.000 1.220 156 Q HN 0.718 nan 8.270 nan 0.000 0.398 157 F N -2.238 117.802 119.950 0.150 0.000 2.840 157 F HA -0.267 4.261 4.527 0.001 0.000 0.310 157 F C 0.298 176.214 175.800 0.193 0.000 0.688 157 F CA -0.048 58.040 58.000 0.147 0.000 1.286 157 F CB -2.189 36.883 39.000 0.120 0.000 1.612 157 F HN 0.462 nan 8.300 nan 0.000 0.335 158 C N 1.155 120.604 119.300 0.249 0.000 2.539 158 C HA 0.561 5.022 4.460 0.001 0.000 0.392 158 C C 0.576 175.701 174.990 0.225 0.000 1.269 158 C CA -0.273 58.896 59.018 0.252 0.000 2.250 158 C CB 0.114 27.960 27.740 0.177 0.000 2.584 158 C HN 0.189 nan 8.230 nan 0.000 0.589 159 F N 1.392 121.394 119.950 0.086 0.000 2.480 159 F HA 0.542 5.069 4.527 0.001 0.000 0.329 159 F C 0.144 176.093 175.800 0.248 0.000 1.091 159 F CA -0.613 57.465 58.000 0.130 0.000 0.972 159 F CB 1.294 40.312 39.000 0.029 0.000 1.150 159 F HN 0.174 nan 8.300 nan 0.000 0.467 160 V N 3.008 123.127 119.914 0.341 0.000 2.357 160 V HA 0.558 4.678 4.120 0.001 0.000 0.284 160 V C 0.523 176.786 176.094 0.281 0.000 1.018 160 V CA -0.955 61.498 62.300 0.256 0.000 0.841 160 V CB 0.999 32.890 31.823 0.113 0.000 0.991 160 V HN 0.904 nan 8.190 nan 0.000 0.437 161 G N 2.798 111.680 108.800 0.137 0.000 2.636 161 G HA2 0.266 4.226 3.960 0.001 0.000 0.246 161 G HA3 0.266 4.226 3.960 0.001 0.000 0.246 161 G C -0.328 174.603 174.900 0.051 0.000 1.216 161 G CA -0.445 44.654 45.100 -0.001 0.000 0.854 161 G HN 0.676 nan 8.290 nan 0.000 0.572 162 D N -0.472 120.035 120.400 0.178 0.000 2.506 162 D HA 0.041 4.681 4.640 0.001 0.000 0.234 162 D C 0.266 176.631 176.300 0.108 0.000 1.143 162 D CA 0.869 54.951 54.000 0.136 0.000 0.871 162 D CB -0.000 40.973 40.800 0.289 0.000 1.190 162 D HN 0.443 nan 8.370 nan 0.000 0.459 163 Y N -1.450 118.913 120.300 0.105 0.000 4.324 163 Y HA -0.318 4.232 4.550 0.001 0.000 0.224 163 Y C 0.906 176.825 175.900 0.032 0.000 1.113 163 Y CA 0.744 58.900 58.100 0.094 0.000 1.887 163 Y CB -2.161 36.361 38.460 0.104 0.000 1.602 163 Y HN 0.313 nan 8.280 nan 0.000 0.654 164 S N -0.152 115.608 115.700 0.100 0.000 2.687 164 S HA 0.787 5.258 4.470 0.001 0.000 0.283 164 S C -0.223 174.432 174.600 0.091 0.000 1.170 164 S CA -0.737 57.499 58.200 0.059 0.000 1.008 164 S CB 2.527 65.722 63.200 -0.008 0.000 1.026 164 S HN 0.356 nan 8.310 nan 0.000 0.541 165 M N 2.209 121.850 119.600 0.068 0.000 2.327 165 M HA 0.550 5.031 4.480 0.001 0.000 0.298 165 M C -2.147 174.204 176.300 0.085 0.000 1.065 165 M CA -0.634 54.733 55.300 0.112 0.000 0.916 165 M CB 1.886 34.503 32.600 0.028 0.000 1.630 165 M HN 0.572 nan 8.290 nan 0.000 0.442 166 V N 4.469 124.461 119.914 0.130 0.000 2.334 166 V HA 0.690 4.811 4.120 0.001 0.000 0.281 166 V C 0.367 176.530 176.094 0.114 0.000 1.016 166 V CA -0.775 61.575 62.300 0.084 0.000 0.832 166 V CB 0.743 32.602 31.823 0.060 0.000 0.999 166 V HN 0.972 nan 8.190 nan 0.000 0.439 167 A N 3.955 126.818 122.820 0.071 0.000 2.313 167 A HA 0.707 5.028 4.320 0.001 0.000 0.261 167 A C 0.953 178.573 177.584 0.060 0.000 1.090 167 A CA 0.282 52.362 52.037 0.071 0.000 0.807 167 A CB 0.293 19.308 19.000 0.025 0.000 1.055 167 A HN 1.085 nan 8.150 nan 0.000 0.492 168 G N -1.100 107.738 108.800 0.063 0.000 2.554 168 G HA2 0.441 4.401 3.960 0.001 0.000 0.238 168 G HA3 0.441 4.401 3.960 0.001 0.000 0.238 168 G C 0.261 175.178 174.900 0.029 0.000 1.259 168 G CA 0.013 45.142 45.100 0.048 0.000 0.843 168 G HN 1.493 nan 8.290 nan 0.000 0.582 169 L N -1.350 119.888 121.223 0.025 0.000 3.730 169 L HA -0.172 4.168 4.340 0.001 0.000 0.410 169 L C 0.822 177.701 176.870 0.014 0.000 1.234 169 L CA 0.264 55.115 54.840 0.017 0.000 0.911 169 L CB -1.924 40.143 42.059 0.014 0.000 1.942 169 L HN 0.886 nan 8.230 nan 0.000 0.860 170 A N 0.543 123.373 122.820 0.018 0.000 2.350 170 A HA 0.717 5.038 4.320 0.001 0.000 0.324 170 A C -0.136 177.460 177.584 0.021 0.000 1.118 170 A CA -0.573 51.473 52.037 0.015 0.000 0.783 170 A CB 1.656 20.666 19.000 0.015 0.000 1.236 170 A HN 0.192 nan 8.150 nan 0.000 0.457 171 K N 2.562 122.975 120.400 0.022 0.000 2.389 171 K HA 0.533 4.853 4.320 0.001 0.000 0.261 171 K C -1.442 175.184 176.600 0.043 0.000 1.014 171 K CA -0.329 55.978 56.287 0.034 0.000 0.920 171 K CB 1.070 33.592 32.500 0.036 0.000 1.149 171 K HN 0.446 nan 8.250 nan 0.000 0.444 172 V N 5.797 125.745 119.914 0.055 0.000 2.406 172 V HA 0.084 4.204 4.120 0.001 0.000 0.272 172 V C 0.912 177.067 176.094 0.100 0.000 1.043 172 V CA -0.267 62.072 62.300 0.065 0.000 0.915 172 V CB 1.180 33.041 31.823 0.064 0.000 0.988 172 V HN 0.765 nan 8.190 nan 0.000 0.466 173 V N 1.635 121.592 119.914 0.072 0.000 3.572 173 V HA 0.395 4.516 4.120 0.001 0.000 0.260 173 V C 0.475 176.559 176.094 -0.017 0.000 1.324 173 V CA 0.302 62.628 62.300 0.043 0.000 1.068 173 V CB -0.031 31.799 31.823 0.013 0.000 0.837 173 V HN 0.749 nan 8.190 nan 0.000 0.450 174 Q N 0.289 120.103 119.800 0.022 0.000 2.633 174 Q HA 0.419 4.759 4.340 0.001 0.000 0.292 174 Q C -1.287 174.758 176.000 0.076 0.000 1.089 174 Q CA -1.090 54.728 55.803 0.026 0.000 0.811 174 Q CB 1.417 30.162 28.738 0.012 0.000 1.472 174 Q HN 0.298 nan 8.270 nan 0.000 0.464 175 D N 0.696 121.148 120.400 0.087 0.000 2.423 175 D HA 0.097 4.737 4.640 0.001 0.000 0.238 175 D C -0.755 175.662 176.300 0.195 0.000 1.142 175 D CA 0.192 54.306 54.000 0.191 0.000 0.884 175 D CB 0.792 41.700 40.800 0.181 0.000 1.199 175 D HN 0.052 nan 8.370 nan 0.000 0.438 176 V N 4.624 124.676 119.914 0.230 0.000 2.348 176 V HA 0.224 4.345 4.120 0.001 0.000 0.270 176 V C -1.924 174.122 176.094 -0.081 0.000 1.037 176 V CA -1.457 60.895 62.300 0.086 0.000 0.872 176 V CB 1.096 32.957 31.823 0.063 0.000 1.002 176 V HN 0.433 nan 8.190 nan 0.000 0.464 177 P HA 0.247 nan 4.420 nan 0.000 0.272 177 P C -2.653 174.376 177.300 -0.451 0.000 1.223 177 P CA -1.720 61.062 63.100 -0.529 0.000 0.784 177 P CB 0.175 31.882 31.700 0.011 0.000 0.923 178 P HA -0.047 nan 4.420 nan 0.000 0.270 178 P C -0.273 176.928 177.300 -0.163 0.000 1.223 178 P CA 0.383 63.182 63.100 -0.501 0.000 0.785 178 P CB -0.173 31.057 31.700 -0.783 0.000 0.923 179 Y N -2.610 117.803 120.300 0.187 0.000 4.604 179 Y HA -0.219 4.331 4.550 0.001 0.000 0.230 179 Y C 0.491 176.419 175.900 0.046 0.000 1.066 179 Y CA 0.838 59.023 58.100 0.141 0.000 1.990 179 Y CB -2.812 35.767 38.460 0.198 0.000 1.619 179 Y HN 0.175 nan 8.280 nan 0.000 0.649 180 S N -1.081 114.654 115.700 0.058 0.000 2.648 180 S HA 0.805 5.276 4.470 0.001 0.000 0.305 180 S C 0.226 174.801 174.600 -0.042 0.000 1.094 180 S CA -0.727 57.444 58.200 -0.048 0.000 0.983 180 S CB 2.495 65.597 63.200 -0.163 0.000 1.101 180 S HN 0.108 nan 8.310 nan 0.000 0.514 181 T N 1.619 116.130 114.554 -0.072 0.000 2.812 181 T HA 0.576 4.926 4.350 0.001 0.000 0.282 181 T C -0.886 173.757 174.700 -0.095 0.000 0.990 181 T CA -0.384 61.678 62.100 -0.063 0.000 0.960 181 T CB 1.210 70.041 68.868 -0.063 0.000 0.948 181 T HN 0.306 nan 8.240 nan 0.000 0.438 182 V N 3.268 123.144 119.914 -0.063 0.000 2.555 182 V HA 0.705 4.826 4.120 0.001 0.000 0.302 182 V C -0.632 175.434 176.094 -0.047 0.000 1.038 182 V CA -0.549 61.707 62.300 -0.073 0.000 0.887 182 V CB 2.100 33.897 31.823 -0.044 0.000 0.991 182 V HN 0.881 nan 8.190 nan 0.000 0.434 183 D N 1.595 121.959 120.400 -0.061 0.000 2.602 183 D HA 0.687 5.327 4.640 0.001 0.000 0.236 183 D C -0.169 176.109 176.300 -0.036 0.000 1.209 183 D CA 1.034 55.010 54.000 -0.039 0.000 0.831 183 D CB 2.215 42.988 40.800 -0.045 0.000 1.478 183 D HN 1.044 nan 8.370 nan 0.000 0.438 184 G N 1.514 110.303 108.800 -0.019 0.000 2.756 184 G HA2 0.092 4.052 3.960 0.001 0.000 0.678 184 G HA3 0.092 4.052 3.960 0.001 0.000 0.678 184 G C -0.992 173.904 174.900 -0.006 0.000 1.349 184 G CA -0.376 44.716 45.100 -0.015 0.000 0.847 184 G HN 0.742 nan 8.290 nan 0.000 0.548 185 N N 0.802 119.501 118.700 -0.002 0.000 2.533 185 N HA 0.641 5.381 4.740 0.001 0.000 0.289 185 N C -1.837 173.676 175.510 0.004 0.000 1.103 185 N CA -1.069 51.984 53.050 0.005 0.000 0.877 185 N CB 1.440 39.933 38.487 0.010 0.000 1.419 185 N HN 0.689 nan 8.380 nan 0.000 0.517 186 P HA 0.253 nan 4.420 nan 0.000 0.275 186 P C -0.399 176.897 177.300 -0.006 0.000 1.228 186 P CA -0.364 62.740 63.100 0.006 0.000 0.786 186 P CB 0.710 32.415 31.700 0.008 0.000 0.927 187 S N 0.774 116.471 115.700 -0.005 0.000 2.601 187 S HA 0.607 5.077 4.470 0.001 0.000 0.271 187 S C 0.130 174.704 174.600 -0.044 0.000 1.305 187 S CA -0.348 57.839 58.200 -0.022 0.000 1.022 187 S CB 0.658 63.851 63.200 -0.011 0.000 0.940 187 S HN 0.782 nan 8.310 nan 0.000 0.525 188 T N -1.570 112.934 114.554 -0.083 0.000 2.883 188 T HA 0.542 4.893 4.350 0.001 0.000 0.301 188 T C -0.581 173.984 174.700 -0.225 0.000 1.158 188 T CA -0.926 61.087 62.100 -0.145 0.000 1.007 188 T CB 0.737 69.507 68.868 -0.163 0.000 1.186 188 T HN 0.595 nan 8.240 nan 0.000 0.499 189 V N 2.955 122.659 119.914 -0.351 0.000 2.479 189 V HA 0.174 4.294 4.120 0.001 0.000 0.281 189 V C 1.677 177.310 176.094 -0.769 0.000 1.031 189 V CA 0.258 62.264 62.300 -0.490 0.000 1.038 189 V CB 0.607 32.113 31.823 -0.529 0.000 0.981 189 V HN 0.921 nan 8.190 nan 0.000 0.478 190 V N 1.989 121.628 119.914 -0.459 0.000 3.644 190 V HA 0.769 4.889 4.120 0.001 0.000 0.267 190 V C 0.769 176.745 176.094 -0.196 0.000 1.277 190 V CA 0.905 62.999 62.300 -0.342 0.000 1.096 190 V CB -0.173 31.548 31.823 -0.169 0.000 0.828 190 V HN 1.098 nan 8.190 nan 0.000 0.446 191 G N -0.283 108.423 108.800 -0.156 0.000 2.333 191 G HA2 0.377 4.338 3.960 0.001 0.000 0.288 191 G HA3 0.377 4.338 3.960 0.001 0.000 0.288 191 G C -1.723 173.168 174.900 -0.015 0.000 1.286 191 G CA -0.806 44.302 45.100 0.014 0.000 0.865 191 G HN 0.215 nan 8.290 nan 0.000 0.506 192 L N 0.582 121.819 121.223 0.022 0.000 2.357 192 L HA 0.410 4.750 4.340 0.001 0.000 0.273 192 L C 0.353 177.221 176.870 -0.003 0.000 1.080 192 L CA -0.962 53.892 54.840 0.023 0.000 0.803 192 L CB 1.454 43.556 42.059 0.073 0.000 1.174 192 L HN 0.515 nan 8.230 nan 0.000 0.443 193 N N 0.647 119.350 118.700 0.006 0.000 2.971 193 N HA 0.020 4.760 4.740 0.001 0.000 0.294 193 N C 0.679 176.152 175.510 -0.061 0.000 1.210 193 N CA 0.198 53.233 53.050 -0.025 0.000 1.157 193 N CB 0.375 38.866 38.487 0.007 0.000 1.450 193 N HN 0.506 nan 8.380 nan 0.000 0.527 194 S N 0.323 115.984 115.700 -0.065 0.000 2.402 194 S HA -0.086 4.385 4.470 0.001 0.000 0.229 194 S C 1.867 176.402 174.600 -0.107 0.000 1.021 194 S CA 0.689 58.838 58.200 -0.085 0.000 0.974 194 S CB 0.092 63.260 63.200 -0.055 0.000 0.800 194 S HN 0.390 nan 8.310 nan 0.000 0.484 195 V N 1.728 121.583 119.914 -0.099 0.000 2.270 195 V HA -0.121 4.000 4.120 0.001 0.000 0.245 195 V C 2.702 178.734 176.094 -0.103 0.000 1.043 195 V CA 1.960 64.200 62.300 -0.099 0.000 1.014 195 V CB -1.563 30.193 31.823 -0.112 0.000 0.645 195 V HN 0.563 nan 8.190 nan 0.000 0.447 196 G N -0.764 107.978 108.800 -0.096 0.000 2.469 196 G HA2 -0.304 3.657 3.960 0.001 0.000 0.219 196 G HA3 -0.304 3.657 3.960 0.001 0.000 0.219 196 G C 1.635 176.434 174.900 -0.170 0.000 1.150 196 G CA 1.304 46.379 45.100 -0.042 0.000 0.763 196 G HN 0.413 nan 8.290 nan 0.000 0.561 197 M N -0.274 119.112 119.600 -0.356 0.000 2.156 197 M HA 0.023 4.503 4.480 0.001 0.000 0.264 197 M C 2.657 178.713 176.300 -0.406 0.000 1.067 197 M CA 1.283 56.108 55.300 -0.791 0.000 1.131 197 M CB -0.174 31.973 32.600 -0.754 0.000 1.368 197 M HN 0.151 nan 8.290 nan 0.000 0.416 198 K N -0.151 120.133 120.400 -0.193 0.000 2.025 198 K HA -0.170 4.150 4.320 0.001 0.000 0.207 198 K C 2.027 178.600 176.600 -0.045 0.000 1.049 198 K CA 1.292 57.531 56.287 -0.079 0.000 0.933 198 K CB -0.260 32.204 32.500 -0.061 0.000 0.714 198 K HN 0.177 nan 8.250 nan 0.000 0.438 199 R N 0.892 121.361 120.500 -0.052 0.000 2.139 199 R HA -0.143 4.198 4.340 0.001 0.000 0.243 199 R C 1.881 178.188 176.300 0.012 0.000 1.145 199 R CA 1.552 57.645 56.100 -0.012 0.000 0.976 199 R CB -0.191 30.108 30.300 -0.002 0.000 0.866 199 R HN 0.202 nan 8.270 nan 0.000 0.449 200 A N -0.513 122.300 122.820 -0.012 0.000 2.206 200 A HA 0.189 4.510 4.320 0.001 0.000 0.211 200 A C 1.391 179.052 177.584 0.128 0.000 1.158 200 A CA 0.760 52.820 52.037 0.039 0.000 0.761 200 A CB -0.322 18.670 19.000 -0.014 0.000 0.801 200 A HN 0.601 nan 8.150 nan 0.000 0.473 201 G N -1.741 107.124 108.800 0.109 0.000 2.137 201 G HA2 -0.228 3.732 3.960 0.001 0.000 0.237 201 G HA3 -0.228 3.732 3.960 0.001 0.000 0.237 201 G C -0.136 174.839 174.900 0.125 0.000 1.002 201 G CA -0.041 45.111 45.100 0.087 0.000 0.702 201 G HN 0.250 nan 8.290 nan 0.000 0.515 202 F N 2.280 122.140 119.950 -0.151 0.000 2.538 202 F HA 0.437 4.964 4.527 0.001 0.000 0.371 202 F C 1.575 177.305 175.800 -0.117 0.000 1.087 202 F CA -0.296 57.604 58.000 -0.166 0.000 1.250 202 F CB 0.796 39.663 39.000 -0.222 0.000 1.110 202 F HN 0.364 nan 8.300 nan 0.000 0.570 203 S N 4.210 119.916 115.700 0.010 0.000 2.585 203 S HA 0.227 4.698 4.470 0.001 0.000 0.273 203 S C -1.852 172.754 174.600 0.009 0.000 1.339 203 S CA -1.077 57.118 58.200 -0.009 0.000 1.028 203 S CB 1.210 64.381 63.200 -0.050 0.000 0.906 203 S HN 0.373 nan 8.310 nan 0.000 0.528 204 P HA -0.130 nan 4.420 nan 0.000 0.217 204 P C 1.073 178.368 177.300 -0.009 0.000 1.151 204 P CA 1.426 64.524 63.100 -0.003 0.000 0.849 204 P CB -0.002 31.692 31.700 -0.010 0.000 0.787 205 E N -0.899 119.288 120.200 -0.022 0.000 2.077 205 E HA -0.117 4.233 4.350 0.001 0.000 0.193 205 E C 2.044 178.623 176.600 -0.035 0.000 0.989 205 E CA 0.911 57.292 56.400 -0.032 0.000 0.800 205 E CB -1.241 28.434 29.700 -0.043 0.000 0.746 205 E HN 0.012 nan 8.360 nan 0.000 0.452 206 V N 0.853 120.740 119.914 -0.045 0.000 2.343 206 V HA -0.248 3.872 4.120 0.001 0.000 0.247 206 V C 2.163 178.253 176.094 -0.007 0.000 1.051 206 V CA 1.834 64.097 62.300 -0.062 0.000 1.036 206 V CB -0.362 31.371 31.823 -0.150 0.000 0.654 206 V HN 0.208 nan 8.190 nan 0.000 0.451 207 R N 0.078 120.601 120.500 0.037 0.000 2.092 207 R HA -0.103 4.238 4.340 0.001 0.000 0.231 207 R C 2.156 178.471 176.300 0.024 0.000 1.119 207 R CA 1.410 57.530 56.100 0.033 0.000 0.970 207 R CB -0.431 29.882 30.300 0.021 0.000 0.864 207 R HN 0.523 nan 8.270 nan 0.000 0.440 208 N N 0.805 119.515 118.700 0.017 0.000 2.244 208 N HA -0.084 4.656 4.740 0.001 0.000 0.183 208 N C 1.620 177.158 175.510 0.047 0.000 1.016 208 N CA 1.229 54.296 53.050 0.028 0.000 0.866 208 N CB -0.084 38.407 38.487 0.007 0.000 0.980 208 N HN 0.204 nan 8.380 nan 0.000 0.430 209 A N 1.059 123.890 122.820 0.019 0.000 1.930 209 A HA -0.014 4.306 4.320 0.001 0.000 0.217 209 A C 2.299 179.907 177.584 0.039 0.000 1.175 209 A CA 0.688 52.742 52.037 0.029 0.000 0.627 209 A CB -0.492 18.498 19.000 -0.016 0.000 0.815 209 A HN 0.167 nan 8.150 nan 0.000 0.443 210 I N -0.411 120.163 120.570 0.006 0.000 2.179 210 I HA -0.266 3.904 4.170 0.001 0.000 0.242 210 I C 2.522 178.714 176.117 0.125 0.000 1.088 210 I CA 1.840 63.147 61.300 0.011 0.000 1.357 210 I CB -0.210 37.764 38.000 -0.044 0.000 1.051 210 I HN 0.360 nan 8.210 nan 0.000 0.409 211 K N 0.340 120.830 120.400 0.150 0.000 2.063 211 K HA -0.309 4.011 4.320 0.001 0.000 0.208 211 K C 2.286 178.987 176.600 0.167 0.000 1.048 211 K CA 2.017 58.418 56.287 0.191 0.000 0.928 211 K CB -0.234 32.343 32.500 0.128 0.000 0.713 211 K HN 0.351 nan 8.250 nan 0.000 0.442 212 H N -0.059 119.034 119.070 0.039 0.000 2.353 212 H HA -0.020 4.537 4.556 0.001 0.000 0.300 212 H C 1.660 176.970 175.328 -0.030 0.000 1.090 212 H CA 1.934 57.986 56.048 0.008 0.000 1.327 212 H CB -0.185 29.567 29.762 -0.016 0.000 1.383 212 H HN 0.335 nan 8.280 nan 0.000 0.508 213 A N -0.062 122.659 122.820 -0.165 0.000 1.883 213 A HA -0.210 4.110 4.320 0.001 0.000 0.217 213 A C 2.025 179.374 177.584 -0.391 0.000 1.186 213 A CA 1.732 53.562 52.037 -0.344 0.000 0.624 213 A CB -1.143 17.634 19.000 -0.372 0.000 0.822 213 A HN 0.598 nan 8.150 nan 0.000 0.444 214 Y N -0.084 120.160 120.300 -0.093 0.000 2.373 214 Y HA -0.072 4.479 4.550 0.001 0.000 0.293 214 Y C 2.295 178.183 175.900 -0.019 0.000 1.129 214 Y CA 1.240 59.308 58.100 -0.053 0.000 1.226 214 Y CB -0.221 38.345 38.460 0.177 0.000 1.000 214 Y HN 0.375 nan 8.280 nan 0.000 0.549 215 K N 0.190 120.667 120.400 0.129 0.000 2.026 215 K HA -0.145 4.175 4.320 0.001 0.000 0.208 215 K C 1.865 178.446 176.600 -0.031 0.000 1.048 215 K CA 1.698 58.063 56.287 0.130 0.000 0.929 215 K CB -0.280 32.246 32.500 0.044 0.000 0.713 215 K HN 0.147 nan 8.250 nan 0.000 0.439 216 V N 1.687 121.476 119.914 -0.208 0.000 2.295 216 V HA -0.263 3.858 4.120 0.001 0.000 0.246 216 V C 2.355 178.318 176.094 -0.218 0.000 1.049 216 V CA 1.852 64.018 62.300 -0.224 0.000 1.024 216 V CB -0.375 31.261 31.823 -0.312 0.000 0.648 216 V HN 0.310 nan 8.190 nan 0.000 0.447 217 I N -1.569 118.812 120.570 -0.315 0.000 2.202 217 I HA -0.223 3.948 4.170 0.001 0.000 0.242 217 I C 2.278 178.163 176.117 -0.386 0.000 1.091 217 I CA 1.869 62.888 61.300 -0.468 0.000 1.368 217 I CB -0.256 37.258 38.000 -0.810 0.000 1.058 217 I HN 0.272 nan 8.210 nan 0.000 0.410 218 Y N -1.021 119.145 120.300 -0.224 0.000 2.500 218 Y HA 0.088 4.638 4.550 0.001 0.000 0.284 218 Y C 1.341 176.921 175.900 -0.533 0.000 1.118 218 Y CA 0.356 58.196 58.100 -0.432 0.000 1.241 218 Y CB -0.170 37.844 38.460 -0.745 0.000 1.171 218 Y HN 0.165 nan 8.280 nan 0.000 0.540 219 H N -2.032 117.054 119.070 0.027 0.000 2.467 219 H HA 0.382 4.939 4.556 0.001 0.000 0.275 219 H C 0.585 175.901 175.328 -0.020 0.000 1.131 219 H CA 0.122 56.157 56.048 -0.021 0.000 0.989 219 H CB 0.448 30.177 29.762 -0.056 0.000 1.696 219 H HN -0.052 nan 8.280 nan 0.000 0.574 220 S N -0.216 115.508 115.700 0.041 0.000 2.819 220 S HA 0.216 4.687 4.470 0.001 0.000 0.249 220 S C 1.538 176.144 174.600 0.009 0.000 1.030 220 S CA 0.266 58.475 58.200 0.016 0.000 1.052 220 S CB 0.947 64.134 63.200 -0.022 0.000 1.017 220 S HN 0.741 nan 8.310 nan 0.000 0.576 221 G N 2.800 111.611 108.800 0.017 0.000 2.225 221 G HA2 -0.269 3.691 3.960 0.001 0.000 0.267 221 G HA3 -0.269 3.691 3.960 0.001 0.000 0.267 221 G C 0.059 174.963 174.900 0.006 0.000 1.024 221 G CA 0.971 46.081 45.100 0.016 0.000 0.784 221 G HN 0.706 nan 8.290 nan 0.000 0.507 222 I N -2.838 117.729 120.570 -0.006 0.000 3.002 222 I HA 0.842 5.012 4.170 0.001 0.000 0.310 222 I C 0.615 176.724 176.117 -0.013 0.000 1.087 222 I CA -0.752 60.541 61.300 -0.012 0.000 1.017 222 I CB 1.910 39.894 38.000 -0.026 0.000 1.226 222 I HN 0.290 nan 8.210 nan 0.000 0.443 223 S N 1.652 117.346 115.700 -0.009 0.000 2.576 223 S HA 0.121 4.591 4.470 0.001 0.000 0.272 223 S C 0.918 175.503 174.600 -0.026 0.000 1.352 223 S CA 0.231 58.430 58.200 -0.002 0.000 1.021 223 S CB 0.906 64.108 63.200 0.003 0.000 0.887 223 S HN 0.768 nan 8.310 nan 0.000 0.542 224 T N 1.473 116.022 114.554 -0.009 0.000 2.746 224 T HA -0.131 4.220 4.350 0.001 0.000 0.267 224 T C 1.885 176.550 174.700 -0.057 0.000 1.039 224 T CA 1.585 63.659 62.100 -0.043 0.000 1.142 224 T CB -0.392 68.511 68.868 0.060 0.000 0.866 224 T HN 0.708 nan 8.240 nan 0.000 0.444 225 R N 1.210 121.700 120.500 -0.017 0.000 2.070 225 R HA -0.089 4.251 4.340 0.001 0.000 0.233 225 R C 2.388 178.664 176.300 -0.040 0.000 1.137 225 R CA 1.493 57.581 56.100 -0.019 0.000 0.945 225 R CB -0.105 30.193 30.300 -0.003 0.000 0.845 225 R HN 0.310 nan 8.270 nan 0.000 0.430 226 K N -0.224 120.154 120.400 -0.038 0.000 2.074 226 K HA -0.169 4.151 4.320 0.001 0.000 0.209 226 K C 2.079 178.638 176.600 -0.068 0.000 1.048 226 K CA 1.626 57.888 56.287 -0.043 0.000 0.926 226 K CB -0.184 32.296 32.500 -0.033 0.000 0.713 226 K HN 0.269 nan 8.250 nan 0.000 0.444 227 A N 1.245 124.006 122.820 -0.099 0.000 1.898 227 A HA -0.100 4.220 4.320 0.001 0.000 0.216 227 A C 2.126 179.609 177.584 -0.168 0.000 1.181 227 A CA 1.114 53.063 52.037 -0.146 0.000 0.620 227 A CB -0.542 18.336 19.000 -0.204 0.000 0.819 227 A HN 0.144 nan 8.150 nan 0.000 0.442 228 L N -0.442 120.679 121.223 -0.170 0.000 2.046 228 L HA -0.198 4.142 4.340 0.001 0.000 0.208 228 L C 2.155 178.968 176.870 -0.095 0.000 1.077 228 L CA 1.418 56.164 54.840 -0.156 0.000 0.747 228 L CB -0.759 41.227 42.059 -0.123 0.000 0.896 228 L HN 0.278 nan 8.230 nan 0.000 0.432 229 D N 0.019 120.377 120.400 -0.069 0.000 2.092 229 D HA -0.251 4.390 4.640 0.001 0.000 0.193 229 D C 2.011 178.283 176.300 -0.047 0.000 0.994 229 D CA 1.397 55.369 54.000 -0.046 0.000 0.828 229 D CB -0.149 40.630 40.800 -0.035 0.000 0.963 229 D HN 0.350 nan 8.370 nan 0.000 0.450 230 E N 0.180 120.346 120.200 -0.057 0.000 2.070 230 E HA -0.192 4.158 4.350 0.001 0.000 0.197 230 E C 2.332 178.904 176.600 -0.047 0.000 1.004 230 E CA 0.750 57.121 56.400 -0.049 0.000 0.805 230 E CB -0.201 29.464 29.700 -0.058 0.000 0.744 230 E HN 0.212 nan 8.360 nan 0.000 0.451 231 L N 0.704 121.882 121.223 -0.076 0.000 2.017 231 L HA -0.211 4.129 4.340 0.001 0.000 0.208 231 L C 2.522 179.370 176.870 -0.037 0.000 1.073 231 L CA 1.560 56.359 54.840 -0.068 0.000 0.745 231 L CB -0.320 41.664 42.059 -0.124 0.000 0.894 231 L HN 0.205 nan 8.230 nan 0.000 0.432 232 E N -0.209 119.968 120.200 -0.039 0.000 2.110 232 E HA -0.198 4.152 4.350 0.001 0.000 0.193 232 E C 2.044 178.636 176.600 -0.013 0.000 0.988 232 E CA 1.106 57.493 56.400 -0.021 0.000 0.804 232 E CB -0.157 29.531 29.700 -0.019 0.000 0.745 232 E HN 0.503 nan 8.360 nan 0.000 0.458 233 A N 1.475 124.285 122.820 -0.015 0.000 2.235 233 A HA -0.054 4.266 4.320 0.001 0.000 0.208 233 A C 2.088 179.669 177.584 -0.005 0.000 1.172 233 A CA 0.991 53.022 52.037 -0.010 0.000 0.786 233 A CB -0.262 18.731 19.000 -0.012 0.000 0.804 233 A HN 0.234 nan 8.150 nan 0.000 0.479 234 S N -1.761 113.938 115.700 -0.002 0.000 2.575 234 S HA 0.466 4.937 4.470 0.001 0.000 0.215 234 S C 1.023 175.624 174.600 0.001 0.000 0.966 234 S CA 0.783 58.987 58.200 0.007 0.000 0.911 234 S CB -0.432 62.785 63.200 0.029 0.000 0.780 234 S HN 1.906 nan 8.310 nan 0.000 0.514 235 G N 1.464 110.263 108.800 -0.002 0.000 2.384 235 G HA2 -0.119 3.841 3.960 0.001 0.000 0.204 235 G HA3 -0.119 3.841 3.960 0.001 0.000 0.204 235 G C -1.425 173.472 174.900 -0.004 0.000 1.237 235 G CA -0.823 44.274 45.100 -0.005 0.000 1.060 235 G HN 0.322 nan 8.290 nan 0.000 0.514 236 N N 0.820 119.516 118.700 -0.006 0.000 2.431 236 N HA 0.481 5.222 4.740 0.001 0.000 0.265 236 N C 0.190 175.697 175.510 -0.006 0.000 1.184 236 N CA 0.268 53.315 53.050 -0.005 0.000 0.943 236 N CB 0.462 38.944 38.487 -0.008 0.000 1.080 236 N HN 0.568 nan 8.380 nan 0.000 0.477 237 L N 2.401 123.624 121.223 0.000 0.000 2.334 237 L HA 0.571 4.911 4.340 0.001 0.000 0.272 237 L C 0.993 177.865 176.870 0.003 0.000 1.020 237 L CA -1.233 53.608 54.840 0.002 0.000 0.812 237 L CB 1.088 43.153 42.059 0.008 0.000 1.264 237 L HN 0.418 nan 8.230 nan 0.000 0.439 238 I N -1.551 119.017 120.570 -0.003 0.000 3.004 238 I HA 0.081 4.251 4.170 0.001 0.000 0.287 238 I C 1.260 177.390 176.117 0.022 0.000 1.144 238 I CA -0.433 60.862 61.300 -0.008 0.000 1.353 238 I CB 0.644 38.622 38.000 -0.037 0.000 1.417 238 I HN 0.869 nan 8.210 nan 0.000 0.602 239 E N 2.242 122.456 120.200 0.024 0.000 2.085 239 E HA -0.307 4.043 4.350 0.001 0.000 0.194 239 E C 1.706 178.400 176.600 0.156 0.000 0.994 239 E CA 1.597 58.040 56.400 0.072 0.000 0.801 239 E CB -0.350 29.376 29.700 0.043 0.000 0.743 239 E HN 0.806 nan 8.360 nan 0.000 0.453 240 Q N 0.802 120.680 119.800 0.129 0.000 2.096 240 Q HA -0.119 4.221 4.340 0.001 0.000 0.204 240 Q C 2.327 178.507 176.000 0.301 0.000 0.982 240 Q CA 1.900 57.864 55.803 0.267 0.000 0.850 240 Q CB -0.169 28.567 28.738 -0.003 0.000 0.901 240 Q HN 0.233 nan 8.270 nan 0.000 0.422 241 V N 0.392 120.380 119.914 0.124 0.000 2.407 241 V HA -0.209 3.911 4.120 0.001 0.000 0.245 241 V C 1.871 178.010 176.094 0.076 0.000 1.041 241 V CA 1.576 63.909 62.300 0.054 0.000 1.040 241 V CB -0.378 31.442 31.823 -0.005 0.000 0.671 241 V HN 0.302 nan 8.190 nan 0.000 0.455 242 K N -0.472 119.994 120.400 0.109 0.000 2.044 242 K HA -0.261 4.059 4.320 0.001 0.000 0.210 242 K C 2.161 178.884 176.600 0.205 0.000 1.049 242 K CA 2.345 58.706 56.287 0.123 0.000 0.927 242 K CB -0.480 32.090 32.500 0.118 0.000 0.713 242 K HN 0.627 nan 8.250 nan 0.000 0.443 243 Y N 1.542 121.929 120.300 0.146 0.000 2.128 243 Y HA -0.269 4.281 4.550 0.001 0.000 0.284 243 Y C 1.990 178.042 175.900 0.253 0.000 1.154 243 Y CA 1.391 59.614 58.100 0.206 0.000 1.149 243 Y CB -0.098 38.508 38.460 0.244 0.000 0.976 243 Y HN -0.051 nan 8.280 nan 0.000 0.505 244 I N 0.360 120.954 120.570 0.039 0.000 2.118 244 I HA -0.395 3.775 4.170 0.001 0.000 0.241 244 I C 2.290 178.483 176.117 0.128 0.000 1.070 244 I CA 1.936 63.228 61.300 -0.014 0.000 1.327 244 I CB -0.478 37.442 38.000 -0.133 0.000 1.034 244 I HN 0.303 nan 8.210 nan 0.000 0.405 245 I N 0.459 121.058 120.570 0.048 0.000 2.163 245 I HA -0.333 3.838 4.170 0.001 0.000 0.243 245 I C 2.645 178.847 176.117 0.142 0.000 1.085 245 I CA 1.542 62.869 61.300 0.046 0.000 1.347 245 I CB -0.407 37.590 38.000 -0.006 0.000 1.044 245 I HN 0.185 nan 8.210 nan 0.000 0.408 246 K N 0.674 121.164 120.400 0.150 0.000 2.057 246 K HA -0.232 4.088 4.320 0.001 0.000 0.207 246 K C 2.266 178.949 176.600 0.138 0.000 1.049 246 K CA 1.563 57.937 56.287 0.145 0.000 0.931 246 K CB -0.232 32.377 32.500 0.181 0.000 0.714 246 K HN 0.151 nan 8.250 nan 0.000 0.440 247 F N 0.556 120.507 119.950 0.002 0.000 2.095 247 F HA -0.245 4.282 4.527 0.001 0.000 0.298 247 F C 1.660 177.414 175.800 -0.075 0.000 1.104 247 F CA 1.617 59.565 58.000 -0.087 0.000 1.232 247 F CB -0.227 38.623 39.000 -0.250 0.000 0.987 247 F HN -0.015 nan 8.300 nan 0.000 0.475 248 F N 0.539 120.583 119.950 0.156 0.000 2.102 248 F HA -0.171 4.357 4.527 0.001 0.000 0.298 248 F C 2.513 178.288 175.800 -0.040 0.000 1.105 248 F CA 1.404 59.444 58.000 0.067 0.000 1.239 248 F CB -0.656 38.372 39.000 0.047 0.000 0.991 248 F HN -0.196 nan 8.300 nan 0.000 0.474 249 R N 0.238 120.822 120.500 0.139 0.000 2.083 249 R HA -0.146 4.194 4.340 0.001 0.000 0.237 249 R C 1.364 177.634 176.300 -0.050 0.000 1.137 249 R CA 1.618 57.741 56.100 0.039 0.000 0.951 249 R CB -1.035 29.287 30.300 0.037 0.000 0.851 249 R HN 0.264 nan 8.270 nan 0.000 0.434 250 D N 0.553 120.884 120.400 -0.116 0.000 2.349 250 D HA -0.019 4.621 4.640 0.001 0.000 0.224 250 D C 0.333 176.428 176.300 -0.342 0.000 1.029 250 D CA 0.287 54.162 54.000 -0.208 0.000 0.879 250 D CB -0.041 40.626 40.800 -0.222 0.000 0.906 250 D HN -0.055 nan 8.370 nan 0.000 0.528 251 S N 0.917 116.402 115.700 -0.357 0.000 2.525 251 S HA -0.041 4.430 4.470 0.001 0.000 0.285 251 S C 0.970 175.410 174.600 -0.267 0.000 1.283 251 S CA -0.422 57.528 58.200 -0.417 0.000 1.072 251 S CB 0.638 63.628 63.200 -0.349 0.000 0.867 251 S HN 0.001 nan 8.310 nan 0.000 0.492 252 D N 4.830 125.069 120.400 -0.270 0.000 2.085 252 D HA -0.023 4.617 4.640 0.001 0.000 0.199 252 D C 1.785 178.026 176.300 -0.097 0.000 0.981 252 D CA 1.243 55.155 54.000 -0.147 0.000 0.834 252 D CB -0.038 40.708 40.800 -0.091 0.000 0.992 252 D HN 0.613 nan 8.370 nan 0.000 0.457 253 R N 0.234 120.691 120.500 -0.071 0.000 2.275 253 R HA 0.288 4.628 4.340 0.001 0.000 0.199 253 R C 0.930 177.198 176.300 -0.055 0.000 0.989 253 R CA 0.472 56.543 56.100 -0.049 0.000 1.016 253 R CB 0.467 30.759 30.300 -0.014 0.000 0.918 253 R HN 0.168 nan 8.270 nan 0.000 0.473 254 G N 0.225 108.979 108.800 -0.076 0.000 2.663 254 G HA2 -0.194 3.766 3.960 0.001 0.000 0.686 254 G HA3 -0.194 3.766 3.960 0.001 0.000 0.686 254 G C -0.842 174.021 174.900 -0.060 0.000 1.288 254 G CA -0.927 44.139 45.100 -0.056 0.000 0.836 254 G HN 0.002 nan 8.290 nan 0.000 0.584 255 V N 0.811 120.692 119.914 -0.054 0.000 2.513 255 V HA 0.613 4.733 4.120 0.001 0.000 0.299 255 V C 1.100 177.229 176.094 0.058 0.000 1.035 255 V CA -0.147 62.109 62.300 -0.072 0.000 0.889 255 V CB 1.663 33.219 31.823 -0.444 0.000 0.988 255 V HN 1.110 nan 8.190 nan 0.000 0.440 256 T N 4.557 119.152 114.554 0.068 0.000 2.891 256 T HA 0.005 4.355 4.350 0.001 0.000 0.296 256 T C 0.409 175.190 174.700 0.134 0.000 1.025 256 T CA 0.195 62.338 62.100 0.072 0.000 1.149 256 T CB -0.243 68.642 68.868 0.029 0.000 1.007 256 T HN 0.665 nan 8.240 nan 0.000 0.528 257 N N 1.656 120.411 118.700 0.092 0.000 2.354 257 N HA 0.088 4.829 4.740 0.001 0.000 0.246 257 N C -0.020 175.395 175.510 -0.159 0.000 1.285 257 N CA -0.196 52.905 53.050 0.086 0.000 0.925 257 N CB 0.264 38.797 38.487 0.077 0.000 1.174 257 N HN 0.573 nan 8.380 nan 0.000 0.478 258 H N 0.854 119.668 119.070 -0.426 0.000 2.487 258 H HA 0.213 4.769 4.556 0.001 0.000 0.333 258 H C 0.278 175.463 175.328 -0.237 0.000 1.114 258 H CA -0.420 55.284 56.048 -0.574 0.000 1.310 258 H CB 1.032 30.195 29.762 -0.998 0.000 1.462 258 H HN 0.448 nan 8.280 nan 0.000 0.516 259 R N 0.000 120.374 120.500 -0.211 0.000 2.786 259 R HA 0.000 4.340 4.340 0.001 0.000 0.208 259 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 259 R CB 0.000 30.244 30.300 -0.094 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535