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 2v22_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.459 32.600 -0.235 0.000 1.302 2 E N 1.230 121.405 120.200 -0.041 0.000 2.171 2 E HA -0.080 4.269 4.350 -0.001 0.000 0.197 2 E C 1.178 177.716 176.600 -0.103 0.000 0.997 2 E CA 1.502 57.866 56.400 -0.060 0.000 0.810 2 E CB -0.341 29.325 29.700 -0.057 0.000 0.738 2 E HN 0.463 nan 8.360 nan 0.000 0.467 3 N N -0.184 118.403 118.700 -0.188 0.000 2.461 3 N HA 0.014 4.753 4.740 -0.001 0.000 0.188 3 N C -0.605 174.614 175.510 -0.485 0.000 1.134 3 N CA 0.400 53.230 53.050 -0.367 0.000 0.878 3 N CB 0.177 38.370 38.487 -0.490 0.000 0.972 3 N HN 0.102 nan 8.380 nan 0.000 0.456 4 F N 0.706 120.599 119.950 -0.095 0.000 2.436 4 F HA 0.311 4.838 4.527 -0.001 0.000 0.340 4 F C 0.606 176.353 175.800 -0.088 0.000 1.113 4 F CA -1.062 56.883 58.000 -0.092 0.000 1.022 4 F CB 1.464 40.395 39.000 -0.115 0.000 1.128 4 F HN -0.243 nan 8.300 nan 0.000 0.466 5 Q N 3.918 123.780 119.800 0.103 0.000 2.368 5 Q HA 0.281 4.620 4.340 -0.001 0.000 0.263 5 Q C -0.936 175.096 176.000 0.053 0.000 1.009 5 Q CA -0.596 55.233 55.803 0.043 0.000 0.818 5 Q CB 0.839 29.583 28.738 0.010 0.000 1.239 5 Q HN 0.452 nan 8.270 nan 0.000 0.464 6 K N 2.914 123.326 120.400 0.020 0.000 2.453 6 K HA 0.003 4.323 4.320 -0.001 0.000 0.280 6 K C 0.163 176.795 176.600 0.054 0.000 1.045 6 K CA -0.014 56.285 56.287 0.019 0.000 1.059 6 K CB 0.720 33.181 32.500 -0.066 0.000 0.901 6 K HN 0.512 nan 8.250 nan 0.000 0.475 7 V N 2.644 122.603 119.914 0.075 0.000 2.521 7 V HA -0.058 4.061 4.120 -0.001 0.000 0.239 7 V C 0.540 176.680 176.094 0.076 0.000 1.053 7 V CA 1.057 63.387 62.300 0.049 0.000 1.073 7 V CB -0.128 31.694 31.823 -0.002 0.000 0.746 7 V HN 0.936 nan 8.190 nan 0.000 0.476 8 E N -0.242 120.025 120.200 0.111 0.000 2.423 8 E HA 0.362 4.712 4.350 -0.001 0.000 0.280 8 E C -1.050 175.627 176.600 0.128 0.000 1.030 8 E CA -0.916 55.554 56.400 0.118 0.000 0.812 8 E CB 1.899 31.636 29.700 0.061 0.000 1.313 8 E HN 0.089 nan 8.360 nan 0.000 0.456 9 K N 1.778 122.187 120.400 0.015 0.000 2.249 9 K HA 0.276 4.596 4.320 -0.001 0.000 0.280 9 K C 0.596 177.104 176.600 -0.154 0.000 1.033 9 K CA -0.323 55.803 56.287 -0.267 0.000 0.946 9 K CB 0.527 32.797 32.500 -0.382 0.000 1.005 9 K HN 0.672 nan 8.250 nan 0.000 0.469 10 I N 0.668 121.136 120.570 -0.170 0.000 4.081 10 I HA 0.382 4.551 4.170 -0.001 0.000 0.333 10 I C 0.550 176.592 176.117 -0.125 0.000 1.413 10 I CA -0.210 61.041 61.300 -0.082 0.000 1.110 10 I CB 0.340 38.351 38.000 0.018 0.000 1.082 10 I HN 0.923 nan 8.210 nan 0.000 0.402 11 G N 2.467 111.147 108.800 -0.201 0.000 2.501 11 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.213 11 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.213 11 G C -1.036 173.766 174.900 -0.163 0.000 1.158 11 G CA 0.032 45.030 45.100 -0.169 0.000 1.079 11 G HN 0.587 nan 8.290 nan 0.000 0.586 12 E N -0.174 119.950 120.200 -0.127 0.000 2.408 12 E HA 0.620 4.969 4.350 -0.001 0.000 0.275 12 E C -0.412 176.119 176.600 -0.114 0.000 0.935 12 E CA -0.562 55.764 56.400 -0.123 0.000 0.775 12 E CB 1.965 31.608 29.700 -0.094 0.000 1.277 12 E HN 1.971 nan 8.360 nan 0.000 0.455 13 G N 0.888 109.612 108.800 -0.127 0.000 2.668 13 G HA2 0.461 4.420 3.960 -0.001 0.000 0.284 13 G HA3 0.461 4.420 3.960 -0.001 0.000 0.284 13 G C -0.429 174.444 174.900 -0.045 0.000 1.456 13 G CA -0.217 44.831 45.100 -0.087 0.000 1.214 13 G HN 0.880 nan 8.290 nan 0.000 0.568 14 T N 0.506 115.081 114.554 0.036 0.000 0.626 14 T HA 0.038 4.388 4.350 -0.001 0.000 0.764 14 T C 0.136 175.028 174.700 0.319 0.000 0.991 14 T CA 1.161 63.372 62.100 0.185 0.000 4.028 14 T CB -1.495 67.505 68.868 0.221 0.000 2.274 14 T HN 2.575 nan 8.240 nan 0.000 0.391 15 Y N -0.424 119.871 120.300 -0.009 0.000 2.557 15 Y HA 0.121 4.670 4.550 -0.001 0.000 0.028 15 Y C 0.458 176.359 175.900 0.001 0.000 1.751 15 Y CA 0.444 58.543 58.100 -0.002 0.000 1.382 15 Y CB -1.411 37.050 38.460 0.003 0.000 2.030 15 Y HN 2.956 nan 8.280 nan 0.000 0.262 16 G N 1.868 110.640 108.800 -0.047 0.000 2.892 16 G HA2 0.195 4.155 3.960 -0.001 0.000 0.686 16 G HA3 0.195 4.155 3.960 -0.001 0.000 0.686 16 G C -0.252 174.576 174.900 -0.120 0.000 1.244 16 G CA -0.425 44.617 45.100 -0.097 0.000 0.947 16 G HN 2.192 nan 8.290 nan 0.000 0.584 17 V N 2.965 122.861 119.914 -0.030 0.000 2.811 17 V HA 0.519 4.639 4.120 -0.001 0.000 0.302 17 V C 0.884 176.959 176.094 -0.032 0.000 1.063 17 V CA 0.142 62.402 62.300 -0.066 0.000 1.088 17 V CB 1.406 33.178 31.823 -0.084 0.000 0.982 17 V HN 1.195 nan 8.190 nan 0.000 0.485 18 V N 7.525 127.348 119.914 -0.152 0.000 2.347 18 V HA 0.448 4.567 4.120 -0.001 0.000 0.280 18 V C -0.865 175.172 176.094 -0.095 0.000 1.021 18 V CA -0.582 61.691 62.300 -0.046 0.000 0.847 18 V CB 0.822 32.597 31.823 -0.080 0.000 0.990 18 V HN 0.786 nan 8.190 nan 0.000 0.444 19 Y N 2.311 122.641 120.300 0.050 0.000 2.409 19 Y HA 0.479 5.029 4.550 -0.001 0.000 0.339 19 Y C 0.424 176.377 175.900 0.089 0.000 1.033 19 Y CA -1.224 56.912 58.100 0.061 0.000 1.094 19 Y CB 1.339 39.829 38.460 0.050 0.000 1.210 19 Y HN 0.488 nan 8.280 nan 0.000 0.456 20 K N 2.073 122.613 120.400 0.234 0.000 2.322 20 K HA 0.700 5.020 4.320 -0.001 0.000 0.283 20 K C -0.976 175.672 176.600 0.080 0.000 1.042 20 K CA -0.063 56.292 56.287 0.114 0.000 0.958 20 K CB 0.300 32.766 32.500 -0.055 0.000 0.984 20 K HN 0.884 nan 8.250 nan 0.000 0.473 21 A N 4.166 127.013 122.820 0.045 0.000 2.572 21 A HA 0.487 4.806 4.320 -0.001 0.000 0.295 21 A C -1.421 176.223 177.584 0.101 0.000 1.072 21 A CA -1.059 51.026 52.037 0.080 0.000 0.691 21 A CB 1.209 20.268 19.000 0.099 0.000 1.291 21 A HN 0.921 nan 8.150 nan 0.000 0.404 22 R N 1.784 122.351 120.500 0.112 0.000 2.514 22 R HA 0.460 4.800 4.340 -0.001 0.000 0.301 22 R C -0.864 175.503 176.300 0.110 0.000 0.962 22 R CA -0.742 55.416 56.100 0.096 0.000 0.882 22 R CB 1.209 31.514 30.300 0.009 0.000 1.143 22 R HN 0.595 nan 8.270 nan 0.000 0.452 23 N N 2.962 121.696 118.700 0.058 0.000 2.429 23 N HA -0.038 4.701 4.740 -0.001 0.000 0.271 23 N C 0.041 175.442 175.510 -0.181 0.000 1.272 23 N CA 0.301 53.208 53.050 -0.240 0.000 0.921 23 N CB 0.930 39.296 38.487 -0.202 0.000 1.128 23 N HN 0.661 nan 8.380 nan 0.000 0.481 24 K N 3.185 123.455 120.400 -0.217 0.000 2.283 24 K HA -0.034 4.285 4.320 -0.001 0.000 0.202 24 K C 1.464 177.990 176.600 -0.124 0.000 1.048 24 K CA 0.880 57.086 56.287 -0.135 0.000 0.948 24 K CB 0.315 32.741 32.500 -0.124 0.000 0.742 24 K HN 0.535 nan 8.250 nan 0.000 0.458 25 L N 0.023 121.150 121.223 -0.160 0.000 2.168 25 L HA -0.065 4.275 4.340 -0.001 0.000 0.203 25 L C 2.516 179.331 176.870 -0.091 0.000 1.078 25 L CA 1.277 56.044 54.840 -0.120 0.000 0.780 25 L CB -0.442 41.535 42.059 -0.137 0.000 0.939 25 L HN 0.237 nan 8.230 nan 0.000 0.451 26 T N -4.295 110.201 114.554 -0.096 0.000 3.037 26 T HA 0.222 4.572 4.350 -0.001 0.000 0.251 26 T C 1.541 176.215 174.700 -0.043 0.000 1.079 26 T CA 0.557 62.621 62.100 -0.060 0.000 1.067 26 T CB 0.646 69.485 68.868 -0.050 0.000 0.948 26 T HN 0.417 nan 8.240 nan 0.000 0.496 27 G N 1.433 110.203 108.800 -0.051 0.000 2.184 27 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.264 27 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.264 27 G C -0.135 174.760 174.900 -0.009 0.000 0.975 27 G CA 0.321 45.402 45.100 -0.032 0.000 0.642 27 G HN 0.854 nan 8.290 nan 0.000 0.536 28 E N 0.323 120.528 120.200 0.007 0.000 2.414 28 E HA 0.364 4.713 4.350 -0.001 0.000 0.263 28 E C 0.341 176.980 176.600 0.065 0.000 1.000 28 E CA -0.354 56.072 56.400 0.043 0.000 0.914 28 E CB 0.615 30.356 29.700 0.068 0.000 0.948 28 E HN 0.134 nan 8.360 nan 0.000 0.444 29 V N 5.978 125.922 119.914 0.049 0.000 2.432 29 V HA 0.248 4.367 4.120 -0.001 0.000 0.275 29 V C 0.307 176.471 176.094 0.116 0.000 1.043 29 V CA -0.264 62.046 62.300 0.016 0.000 0.925 29 V CB 0.887 32.633 31.823 -0.128 0.000 0.985 29 V HN 0.553 nan 8.190 nan 0.000 0.466 30 V N 2.237 122.235 119.914 0.141 0.000 3.158 30 V HA 1.048 5.167 4.120 -0.001 0.000 0.311 30 V C -0.223 176.025 176.094 0.257 0.000 1.181 30 V CA -1.049 61.380 62.300 0.214 0.000 1.054 30 V CB 2.068 33.984 31.823 0.155 0.000 1.085 30 V HN 0.990 nan 8.190 nan 0.000 0.446 31 A N 1.689 124.684 122.820 0.292 0.000 2.319 31 A HA 0.834 5.154 4.320 -0.001 0.000 0.310 31 A C -0.855 176.869 177.584 0.234 0.000 1.152 31 A CA -0.570 51.652 52.037 0.308 0.000 0.783 31 A CB 0.825 20.003 19.000 0.298 0.000 1.184 31 A HN 0.917 nan 8.150 nan 0.000 0.474 32 L N 2.642 123.975 121.223 0.183 0.000 2.272 32 L HA 0.421 4.760 4.340 -0.001 0.000 0.289 32 L C 0.295 177.299 176.870 0.223 0.000 1.032 32 L CA -0.386 54.537 54.840 0.138 0.000 0.810 32 L CB 1.567 43.653 42.059 0.046 0.000 1.205 32 L HN 0.732 nan 8.230 nan 0.000 0.422 33 K N 5.323 125.855 120.400 0.221 0.000 2.263 33 K HA 0.284 4.603 4.320 -0.001 0.000 0.272 33 K C -0.697 175.940 176.600 0.061 0.000 1.033 33 K CA -0.587 55.779 56.287 0.131 0.000 0.884 33 K CB 0.981 33.579 32.500 0.164 0.000 1.107 33 K HN 0.413 nan 8.250 nan 0.000 0.460 34 K N 5.889 126.307 120.400 0.030 0.000 2.274 34 K HA 0.333 4.653 4.320 -0.001 0.000 0.262 34 K C -1.180 175.342 176.600 -0.130 0.000 0.961 34 K CA -0.617 55.607 56.287 -0.106 0.000 0.833 34 K CB 0.852 33.345 32.500 -0.012 0.000 1.102 34 K HN 0.513 nan 8.250 nan 0.000 0.436 35 I N 5.196 125.658 120.570 -0.181 0.000 2.406 35 I HA 0.293 4.462 4.170 -0.001 0.000 0.290 35 I C 0.148 176.217 176.117 -0.080 0.000 0.999 35 I CA -0.939 60.330 61.300 -0.051 0.000 1.124 35 I CB 1.661 39.712 38.000 0.085 0.000 1.289 35 I HN 0.577 nan 8.210 nan 0.000 0.441 36 R N 6.090 126.576 120.500 -0.023 0.000 2.370 36 R HA 0.275 4.614 4.340 -0.001 0.000 0.309 36 R C -1.214 175.091 176.300 0.007 0.000 1.059 36 R CA -0.590 55.501 56.100 -0.016 0.000 0.981 36 R CB 0.501 30.807 30.300 0.010 0.000 0.972 36 R HN 0.335 nan 8.270 nan 0.000 0.437 37 L N 4.300 125.523 121.223 0.001 0.000 2.363 37 L HA 0.038 4.377 4.340 -0.001 0.000 0.286 37 L C 0.178 177.059 176.870 0.018 0.000 1.106 37 L CA 0.140 54.990 54.840 0.017 0.000 0.859 37 L CB 0.315 42.390 42.059 0.027 0.000 1.223 37 L HN 0.656 nan 8.230 nan 0.000 0.446 38 D N 2.159 122.570 120.400 0.018 0.000 2.389 38 D HA -0.083 4.557 4.640 -0.001 0.000 0.278 38 D C 0.927 177.237 176.300 0.016 0.000 1.398 38 D CA 0.165 54.175 54.000 0.016 0.000 1.090 38 D CB 0.446 41.255 40.800 0.014 0.000 1.108 38 D HN 0.588 nan 8.370 nan 0.000 0.532 39 T N 0.500 115.064 114.554 0.017 0.000 3.312 39 T HA 0.140 4.490 4.350 -0.001 0.000 0.251 39 T C 0.794 175.502 174.700 0.013 0.000 1.012 39 T CA -0.366 61.745 62.100 0.017 0.000 0.925 39 T CB 0.042 68.922 68.868 0.019 0.000 1.049 39 T HN 0.482 nan 8.240 nan 0.000 0.583 40 E N -0.958 119.249 120.200 0.011 0.000 2.713 40 E HA 0.106 4.455 4.350 -0.001 0.000 0.199 40 E C 0.203 176.807 176.600 0.007 0.000 0.940 40 E CA 0.102 56.507 56.400 0.009 0.000 1.310 40 E CB 0.845 30.550 29.700 0.009 0.000 1.129 40 E HN 0.369 nan 8.360 nan 0.000 0.557 41 T N -0.751 113.807 114.554 0.007 0.000 3.304 41 T HA 0.105 4.455 4.350 -0.001 0.000 0.269 41 T C 0.917 175.618 174.700 0.003 0.000 0.895 41 T CA -0.057 62.046 62.100 0.005 0.000 0.948 41 T CB 0.546 69.417 68.868 0.005 0.000 1.242 41 T HN -0.122 nan 8.240 nan 0.000 0.522 42 E N 0.029 120.231 120.200 0.003 0.000 2.489 42 E HA 0.449 4.799 4.350 -0.001 0.000 0.208 42 E C 0.973 177.573 176.600 -0.000 0.000 0.814 42 E CA 1.107 57.506 56.400 -0.001 0.000 1.348 42 E CB 1.329 31.026 29.700 -0.006 0.000 1.334 42 E HN 0.518 nan 8.360 nan 0.000 0.672 43 G N 0.795 109.599 108.800 0.006 0.000 2.545 43 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.216 43 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.216 43 G C -0.303 174.603 174.900 0.009 0.000 1.314 43 G CA -0.354 44.754 45.100 0.012 0.000 0.906 43 G HN 0.082 nan 8.290 nan 0.000 0.563 44 V N 3.020 122.942 119.914 0.013 0.000 2.493 44 V HA 0.320 4.440 4.120 -0.001 0.000 0.292 44 V C -1.106 174.966 176.094 -0.037 0.000 1.016 44 V CA 0.037 62.335 62.300 -0.003 0.000 1.097 44 V CB 0.492 32.315 31.823 0.001 0.000 0.947 44 V HN 0.669 nan 8.190 nan 0.000 0.479 45 P HA 0.140 nan 4.420 nan 0.000 0.272 45 P C 0.897 178.100 177.300 -0.160 0.000 1.223 45 P CA -0.213 62.810 63.100 -0.130 0.000 0.784 45 P CB 0.615 32.186 31.700 -0.215 0.000 0.923 46 S N -0.239 115.376 115.700 -0.142 0.000 2.428 46 S HA -0.148 4.321 4.470 -0.001 0.000 0.230 46 S C 1.632 176.146 174.600 -0.143 0.000 1.014 46 S CA 1.550 59.684 58.200 -0.109 0.000 0.957 46 S CB -1.768 61.392 63.200 -0.066 0.000 0.784 46 S HN 0.602 nan 8.310 nan 0.000 0.499 47 T N 0.904 115.295 114.554 -0.271 0.000 2.699 47 T HA -0.029 4.321 4.350 -0.001 0.000 0.268 47 T C 1.995 176.538 174.700 -0.263 0.000 1.036 47 T CA 1.356 63.252 62.100 -0.340 0.000 1.147 47 T CB -0.991 67.446 68.868 -0.718 0.000 0.862 47 T HN 0.599 nan 8.240 nan 0.000 0.446 48 A N 2.080 124.700 122.820 -0.333 0.000 1.854 48 A HA 0.138 4.458 4.320 -0.001 0.000 0.214 48 A C 2.439 180.025 177.584 0.003 0.000 1.192 48 A CA 1.131 53.150 52.037 -0.031 0.000 0.611 48 A CB -0.672 18.353 19.000 0.042 0.000 0.832 48 A HN 0.449 nan 8.150 nan 0.000 0.442 49 I N -0.138 120.410 120.570 -0.037 0.000 2.143 49 I HA -0.334 3.835 4.170 -0.001 0.000 0.245 49 I C 2.609 178.730 176.117 0.007 0.000 1.068 49 I CA 2.079 63.369 61.300 -0.017 0.000 1.326 49 I CB -1.258 36.729 38.000 -0.022 0.000 1.028 49 I HN 0.366 nan 8.210 nan 0.000 0.412 50 R N 0.323 120.830 120.500 0.012 0.000 2.055 50 R HA -0.146 4.194 4.340 -0.001 0.000 0.226 50 R C 2.327 178.675 176.300 0.079 0.000 1.135 50 R CA 1.324 57.451 56.100 0.045 0.000 0.959 50 R CB -0.351 29.978 30.300 0.049 0.000 0.854 50 R HN 0.393 nan 8.270 nan 0.000 0.431 51 E N 0.845 121.114 120.200 0.115 0.000 2.085 51 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 51 E C 1.771 178.437 176.600 0.110 0.000 0.994 51 E CA 1.355 57.864 56.400 0.182 0.000 0.801 51 E CB -0.020 29.849 29.700 0.282 0.000 0.743 51 E HN 0.286 nan 8.360 nan 0.000 0.453 52 I N 0.768 121.384 120.570 0.076 0.000 2.193 52 I HA -0.254 3.916 4.170 -0.001 0.000 0.240 52 I C 2.719 178.830 176.117 -0.010 0.000 1.084 52 I CA 1.203 62.513 61.300 0.015 0.000 1.365 52 I CB -0.458 37.535 38.000 -0.013 0.000 1.064 52 I HN 0.213 nan 8.210 nan 0.000 0.410 53 S N 1.779 117.480 115.700 0.001 0.000 2.353 53 S HA -0.166 4.304 4.470 -0.001 0.000 0.222 53 S C 2.026 176.621 174.600 -0.008 0.000 1.035 53 S CA 1.127 59.326 58.200 -0.002 0.000 1.025 53 S CB -1.087 62.118 63.200 0.008 0.000 0.902 53 S HN 0.374 nan 8.310 nan 0.000 0.440 54 L N 0.067 121.292 121.223 0.003 0.000 2.017 54 L HA -0.001 4.338 4.340 -0.001 0.000 0.208 54 L C 2.689 179.498 176.870 -0.102 0.000 1.073 54 L CA 0.904 55.736 54.840 -0.015 0.000 0.745 54 L CB -0.640 41.449 42.059 0.049 0.000 0.894 54 L HN 0.276 nan 8.230 nan 0.000 0.432 55 L N -0.015 121.122 121.223 -0.143 0.000 2.217 55 L HA -0.122 4.218 4.340 -0.001 0.000 0.211 55 L C 2.441 179.226 176.870 -0.141 0.000 1.107 55 L CA 1.540 56.237 54.840 -0.239 0.000 0.783 55 L CB -0.637 41.312 42.059 -0.183 0.000 0.919 55 L HN 0.116 nan 8.230 nan 0.000 0.442 56 K N -0.558 119.789 120.400 -0.089 0.000 2.209 56 K HA -0.181 4.138 4.320 -0.001 0.000 0.204 56 K C 1.747 178.318 176.600 -0.048 0.000 1.048 56 K CA 1.451 57.699 56.287 -0.066 0.000 0.940 56 K CB 0.118 32.590 32.500 -0.047 0.000 0.729 56 K HN 0.479 nan 8.250 nan 0.000 0.451 57 E N 0.042 120.216 120.200 -0.044 0.000 2.170 57 E HA -0.024 4.325 4.350 -0.001 0.000 0.191 57 E C -0.054 176.534 176.600 -0.021 0.000 0.981 57 E CA 0.243 56.631 56.400 -0.020 0.000 0.830 57 E CB 0.190 29.887 29.700 -0.005 0.000 0.775 57 E HN 0.200 nan 8.360 nan 0.000 0.470 58 L N 2.308 123.503 121.223 -0.046 0.000 2.295 58 L HA 0.236 4.576 4.340 -0.001 0.000 0.288 58 L C 0.023 176.848 176.870 -0.075 0.000 1.079 58 L CA -0.154 54.698 54.840 0.019 0.000 0.830 58 L CB 0.216 42.248 42.059 -0.045 0.000 1.200 58 L HN 0.002 nan 8.230 nan 0.000 0.438 59 N N 3.281 121.915 118.700 -0.110 0.000 2.564 59 N HA 0.289 5.029 4.740 -0.001 0.000 0.248 59 N C -1.359 173.911 175.510 -0.401 0.000 0.986 59 N CA -0.515 52.421 53.050 -0.190 0.000 0.921 59 N CB 0.816 39.242 38.487 -0.102 0.000 1.136 59 N HN 0.692 nan 8.380 nan 0.000 0.509 60 H N 2.479 121.238 119.070 -0.518 0.000 3.046 60 H HA 0.324 4.879 4.556 -0.001 0.000 0.363 60 H C -2.221 172.912 175.328 -0.326 0.000 1.203 60 H CA -1.348 54.334 56.048 -0.609 0.000 1.169 60 H CB 2.141 31.244 29.762 -1.099 0.000 1.851 60 H HN 0.249 nan 8.280 nan 0.000 0.546 61 P HA -0.018 nan 4.420 nan 0.000 0.225 61 P C -0.231 177.046 177.300 -0.038 0.000 1.148 61 P CA 1.131 64.086 63.100 -0.243 0.000 0.779 61 P CB 0.190 31.701 31.700 -0.317 0.000 0.780 62 N N -0.995 117.839 118.700 0.225 0.000 2.251 62 N HA 0.208 4.948 4.740 -0.001 0.000 0.217 62 N C -0.162 175.383 175.510 0.058 0.000 1.124 62 N CA -0.053 53.076 53.050 0.132 0.000 0.843 62 N CB 0.246 38.798 38.487 0.109 0.000 1.024 62 N HN 0.130 nan 8.380 nan 0.000 0.501 63 I N 0.523 121.126 120.570 0.056 0.000 2.466 63 I HA 0.217 4.386 4.170 -0.001 0.000 0.289 63 I C -0.207 175.925 176.117 0.025 0.000 1.026 63 I CA -1.159 60.164 61.300 0.038 0.000 1.078 63 I CB 2.192 40.178 38.000 -0.023 0.000 1.249 63 I HN -0.194 nan 8.210 nan 0.000 0.429 64 V N 6.347 126.305 119.914 0.073 0.000 2.673 64 V HA 0.012 4.132 4.120 -0.001 0.000 0.303 64 V C 0.258 176.421 176.094 0.114 0.000 1.046 64 V CA 0.404 62.753 62.300 0.081 0.000 1.126 64 V CB 1.035 32.905 31.823 0.078 0.000 0.934 64 V HN 0.710 nan 8.190 nan 0.000 0.487 65 K N 5.017 125.487 120.400 0.116 0.000 2.227 65 K HA 0.450 4.769 4.320 -0.001 0.000 0.280 65 K C -0.748 175.901 176.600 0.082 0.000 1.041 65 K CA -0.653 55.668 56.287 0.057 0.000 0.905 65 K CB 1.178 33.690 32.500 0.020 0.000 1.068 65 K HN 0.633 nan 8.250 nan 0.000 0.470 66 L N 6.573 127.771 121.223 -0.041 0.000 2.295 66 L HA 0.203 4.543 4.340 -0.001 0.000 0.288 66 L C 0.026 176.767 176.870 -0.215 0.000 1.079 66 L CA 0.391 55.061 54.840 -0.284 0.000 0.830 66 L CB 0.381 42.268 42.059 -0.287 0.000 1.200 66 L HN 0.859 nan 8.230 nan 0.000 0.438 67 L N 2.798 123.893 121.223 -0.215 0.000 2.162 67 L HA 0.236 4.576 4.340 -0.001 0.000 0.205 67 L C 0.055 176.871 176.870 -0.090 0.000 1.086 67 L CA 0.586 55.368 54.840 -0.098 0.000 0.778 67 L CB -0.040 42.000 42.059 -0.032 0.000 0.928 67 L HN 0.714 nan 8.230 nan 0.000 0.446 68 D N -2.190 118.126 120.400 -0.140 0.000 2.722 68 D HA 0.269 4.909 4.640 -0.001 0.000 0.231 68 D C -1.494 174.736 176.300 -0.117 0.000 1.218 68 D CA -0.258 53.694 54.000 -0.080 0.000 0.753 68 D CB 1.915 42.713 40.800 -0.004 0.000 1.471 68 D HN -0.317 nan 8.370 nan 0.000 0.455 69 V N 3.313 123.188 119.914 -0.065 0.000 2.444 69 V HA 0.523 4.643 4.120 -0.001 0.000 0.294 69 V C 0.023 176.135 176.094 0.031 0.000 1.022 69 V CA -0.646 61.622 62.300 -0.053 0.000 0.850 69 V CB 1.446 33.219 31.823 -0.083 0.000 0.992 69 V HN 0.473 nan 8.190 nan 0.000 0.426 70 I N 4.584 125.205 120.570 0.085 0.000 2.339 70 I HA 0.392 4.562 4.170 -0.001 0.000 0.290 70 I C -0.481 175.790 176.117 0.256 0.000 0.994 70 I CA -0.462 60.936 61.300 0.163 0.000 1.191 70 I CB 1.249 39.337 38.000 0.147 0.000 1.343 70 I HN 0.631 nan 8.210 nan 0.000 0.458 71 H N 5.580 124.714 119.070 0.107 0.000 2.340 71 H HA 0.271 4.826 4.556 -0.001 0.000 0.233 71 H C -0.128 175.247 175.328 0.077 0.000 1.435 71 H CA -0.584 55.511 56.048 0.079 0.000 1.389 71 H CB 0.351 30.142 29.762 0.047 0.000 1.491 71 H HN 0.697 nan 8.280 nan 0.000 0.518 72 T N -1.743 112.967 114.554 0.259 0.000 2.862 72 T HA 0.180 4.530 4.350 -0.001 0.000 0.276 72 T C 1.407 176.168 174.700 0.101 0.000 0.974 72 T CA -0.621 61.564 62.100 0.140 0.000 0.966 72 T CB 1.584 70.548 68.868 0.160 0.000 1.072 72 T HN 0.476 nan 8.240 nan 0.000 0.538 73 E N 0.459 120.690 120.200 0.051 0.000 2.097 73 E HA -0.193 4.157 4.350 -0.001 0.000 0.196 73 E C 1.609 178.238 176.600 0.048 0.000 1.000 73 E CA 1.787 58.205 56.400 0.030 0.000 0.804 73 E CB -0.054 29.657 29.700 0.020 0.000 0.740 73 E HN 0.742 nan 8.360 nan 0.000 0.454 74 N N -0.595 118.139 118.700 0.057 0.000 2.273 74 N HA 0.061 4.801 4.740 -0.001 0.000 0.192 74 N C -0.123 175.402 175.510 0.025 0.000 1.132 74 N CA 0.105 53.180 53.050 0.042 0.000 0.887 74 N CB 0.835 39.346 38.487 0.041 0.000 1.048 74 N HN -0.143 nan 8.380 nan 0.000 0.490 75 K N 0.788 121.209 120.400 0.034 0.000 2.422 75 K HA 0.472 4.792 4.320 -0.001 0.000 0.251 75 K C -1.379 175.175 176.600 -0.076 0.000 0.933 75 K CA -0.335 55.896 56.287 -0.093 0.000 0.798 75 K CB 2.947 35.321 32.500 -0.210 0.000 1.238 75 K HN -0.090 nan 8.250 nan 0.000 0.428 76 L N 3.779 124.889 121.223 -0.188 0.000 2.287 76 L HA 0.472 4.812 4.340 -0.001 0.000 0.287 76 L C -1.311 175.393 176.870 -0.278 0.000 1.022 76 L CA -0.803 53.966 54.840 -0.118 0.000 0.814 76 L CB 0.620 42.628 42.059 -0.085 0.000 1.217 76 L HN 0.652 nan 8.230 nan 0.000 0.420 77 Y N 4.762 125.055 120.300 -0.011 0.000 2.331 77 Y HA 0.405 4.954 4.550 -0.000 0.000 0.338 77 Y C -0.031 175.816 175.900 -0.087 0.000 0.976 77 Y CA -0.589 57.483 58.100 -0.047 0.000 1.137 77 Y CB 1.484 39.896 38.460 -0.080 0.000 1.172 77 Y HN 0.317 nan 8.280 nan 0.000 0.478 78 L N 4.923 126.169 121.223 0.039 0.000 2.282 78 L HA 0.543 4.883 4.340 -0.001 0.000 0.288 78 L C -0.802 175.978 176.870 -0.151 0.000 1.033 78 L CA -1.007 53.776 54.840 -0.094 0.000 0.807 78 L CB 1.177 43.236 42.059 -0.000 0.000 1.209 78 L HN 0.344 nan 8.230 nan 0.000 0.423 79 V N 4.210 123.923 119.914 -0.335 0.000 2.357 79 V HA 0.440 4.560 4.120 -0.001 0.000 0.284 79 V C -0.319 175.572 176.094 -0.338 0.000 1.018 79 V CA -0.353 61.793 62.300 -0.257 0.000 0.841 79 V CB 1.239 32.919 31.823 -0.239 0.000 0.991 79 V HN 0.417 nan 8.190 nan 0.000 0.437 80 F N 1.881 121.828 119.950 -0.004 0.000 2.594 80 F HA 0.517 5.044 4.527 -0.001 0.000 0.335 80 F C 0.773 176.600 175.800 0.045 0.000 1.058 80 F CA -1.024 56.984 58.000 0.013 0.000 0.981 80 F CB 1.384 40.389 39.000 0.008 0.000 1.289 80 F HN 0.590 nan 8.300 nan 0.000 0.490 81 E N 0.723 121.068 120.200 0.242 0.000 2.373 81 E HA 0.131 4.480 4.350 -0.001 0.000 0.267 81 E C -1.081 175.640 176.600 0.201 0.000 1.032 81 E CA -0.418 56.090 56.400 0.180 0.000 0.889 81 E CB 0.813 30.581 29.700 0.112 0.000 0.984 81 E HN 0.490 nan 8.360 nan 0.000 0.425 82 F N 2.900 122.900 119.950 0.083 0.000 2.443 82 F HA 0.332 4.858 4.527 -0.001 0.000 0.353 82 F C -0.928 174.900 175.800 0.047 0.000 1.101 82 F CA -0.361 57.679 58.000 0.067 0.000 1.226 82 F CB 0.485 39.525 39.000 0.067 0.000 1.140 82 F HN 0.374 nan 8.300 nan 0.000 0.557 83 L N 6.291 126.925 121.223 -0.982 0.000 2.408 83 L HA 0.210 4.550 4.340 -0.001 0.000 0.268 83 L C 1.131 177.489 176.870 -0.854 0.000 0.986 83 L CA -0.657 53.778 54.840 -0.675 0.000 0.820 83 L CB 1.777 43.631 42.059 -0.341 0.000 1.303 83 L HN 0.709 nan 8.230 nan 0.000 0.411 84 H N 2.813 121.600 119.070 -0.472 0.000 2.352 84 H HA -0.097 4.459 4.556 -0.001 0.000 0.299 84 H C -0.040 175.169 175.328 -0.197 0.000 1.097 84 H CA 1.834 57.748 56.048 -0.223 0.000 1.311 84 H CB 0.704 30.442 29.762 -0.040 0.000 1.377 84 H HN 0.737 nan 8.280 nan 0.000 0.504 85 Q N 0.544 120.039 119.800 -0.508 0.000 2.907 85 Q HA 0.171 4.510 4.340 -0.001 0.000 0.310 85 Q C -1.852 173.965 176.000 -0.304 0.000 0.861 85 Q CA -0.697 54.834 55.803 -0.453 0.000 0.769 85 Q CB 1.344 29.728 28.738 -0.590 0.000 1.465 85 Q HN 0.246 nan 8.270 nan 0.000 0.449 86 D N 0.015 120.285 120.400 -0.217 0.000 2.387 86 D HA 0.276 4.915 4.640 -0.001 0.000 0.255 86 D C 0.479 176.733 176.300 -0.076 0.000 1.081 86 D CA -0.820 53.085 54.000 -0.157 0.000 0.994 86 D CB 1.080 41.801 40.800 -0.132 0.000 1.127 86 D HN 0.535 nan 8.370 nan 0.000 0.513 87 L N 0.077 121.269 121.223 -0.052 0.000 2.179 87 L HA 0.042 4.382 4.340 -0.001 0.000 0.208 87 L C 1.998 178.940 176.870 0.119 0.000 1.096 87 L CA 1.542 56.427 54.840 0.075 0.000 0.779 87 L CB -0.757 41.310 42.059 0.014 0.000 0.922 87 L HN 0.539 nan 8.230 nan 0.000 0.443 88 K N 0.466 120.889 120.400 0.039 0.000 2.001 88 K HA -0.265 4.054 4.320 -0.001 0.000 0.214 88 K C 2.118 178.754 176.600 0.059 0.000 1.050 88 K CA 2.160 58.473 56.287 0.042 0.000 0.934 88 K CB -0.300 32.202 32.500 0.003 0.000 0.718 88 K HN 0.153 nan 8.250 nan 0.000 0.443 89 K N -0.616 119.811 120.400 0.045 0.000 2.074 89 K HA -0.123 4.196 4.320 -0.001 0.000 0.209 89 K C 1.970 178.655 176.600 0.142 0.000 1.048 89 K CA 1.649 57.970 56.287 0.058 0.000 0.926 89 K CB -0.490 32.019 32.500 0.014 0.000 0.713 89 K HN 0.188 nan 8.250 nan 0.000 0.444 90 F N 1.070 121.013 119.950 -0.012 0.000 2.126 90 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 90 F C 1.768 177.594 175.800 0.044 0.000 1.096 90 F CA 1.546 59.562 58.000 0.028 0.000 1.255 90 F CB -0.187 38.847 39.000 0.058 0.000 0.997 90 F HN -0.012 nan 8.300 nan 0.000 0.479 91 M N -0.582 119.025 119.600 0.010 0.000 2.254 91 M HA -0.145 4.334 4.480 -0.001 0.000 0.265 91 M C 1.627 177.883 176.300 -0.073 0.000 1.066 91 M CA 1.330 56.566 55.300 -0.107 0.000 1.123 91 M CB -0.600 31.995 32.600 -0.009 0.000 1.388 91 M HN -0.042 nan 8.290 nan 0.000 0.425 92 D N 1.141 121.535 120.400 -0.010 0.000 2.123 92 D HA -0.120 4.520 4.640 -0.001 0.000 0.196 92 D C 1.941 178.228 176.300 -0.020 0.000 0.992 92 D CA 1.746 55.745 54.000 -0.003 0.000 0.833 92 D CB -0.073 40.738 40.800 0.019 0.000 0.954 92 D HN 0.363 nan 8.370 nan 0.000 0.455 93 A N -0.238 122.574 122.820 -0.014 0.000 2.030 93 A HA 0.047 4.367 4.320 -0.001 0.000 0.215 93 A C 2.112 179.651 177.584 -0.075 0.000 1.164 93 A CA 0.553 52.584 52.037 -0.011 0.000 0.697 93 A CB 0.029 19.067 19.000 0.062 0.000 0.827 93 A HN 0.072 nan 8.150 nan 0.000 0.457 94 S N 0.311 115.893 115.700 -0.198 0.000 2.650 94 S HA 0.395 4.865 4.470 -0.001 0.000 0.219 94 S C 0.921 175.425 174.600 -0.161 0.000 0.960 94 S CA 0.295 58.340 58.200 -0.258 0.000 0.925 94 S CB -0.463 62.408 63.200 -0.548 0.000 0.775 94 S HN 0.687 nan 8.310 nan 0.000 0.525 95 A N 0.928 123.683 122.820 -0.109 0.000 2.407 95 A HA 0.616 4.935 4.320 -0.001 0.000 0.248 95 A C 1.090 178.639 177.584 -0.057 0.000 1.082 95 A CA 0.045 52.038 52.037 -0.073 0.000 0.785 95 A CB -0.090 18.882 19.000 -0.047 0.000 1.020 95 A HN 0.888 nan 8.150 nan 0.000 0.489 96 L N 0.566 121.760 121.223 -0.050 0.000 3.704 96 L HA -0.271 4.068 4.340 -0.001 0.000 0.396 96 L C 1.363 178.209 176.870 -0.040 0.000 0.713 96 L CA 2.685 57.501 54.840 -0.040 0.000 2.823 96 L CB -1.654 40.386 42.059 -0.032 0.000 0.891 96 L HN 1.083 nan 8.230 nan 0.000 0.687 97 T N -1.757 112.767 114.554 -0.050 0.000 2.990 97 T HA 0.526 4.875 4.350 -0.001 0.000 0.249 97 T C 1.229 175.899 174.700 -0.050 0.000 1.039 97 T CA 1.273 63.347 62.100 -0.043 0.000 1.036 97 T CB 0.286 69.129 68.868 -0.041 0.000 0.994 97 T HN 2.120 nan 8.240 nan 0.000 0.489 98 G N 1.368 110.126 108.800 -0.069 0.000 2.801 98 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.686 98 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.686 98 G C -0.542 174.298 174.900 -0.100 0.000 1.507 98 G CA -0.427 44.627 45.100 -0.076 0.000 0.980 98 G HN 0.689 nan 8.290 nan 0.000 0.589 99 I N 2.916 123.417 120.570 -0.115 0.000 2.471 99 I HA 0.223 4.392 4.170 -0.001 0.000 0.286 99 I C -1.512 174.587 176.117 -0.031 0.000 1.079 99 I CA -1.642 59.590 61.300 -0.114 0.000 1.398 99 I CB 1.184 39.119 38.000 -0.109 0.000 1.403 99 I HN 0.251 nan 8.210 nan 0.000 0.530 100 P HA -0.076 nan 4.420 nan 0.000 0.261 100 P C 0.906 178.214 177.300 0.013 0.000 1.183 100 P CA -0.193 62.909 63.100 0.004 0.000 0.761 100 P CB 0.446 32.152 31.700 0.010 0.000 0.785 101 L N 6.916 128.158 121.223 0.031 0.000 2.095 101 L HA -0.207 4.132 4.340 -0.001 0.000 0.229 101 L C -0.718 176.182 176.870 0.050 0.000 1.097 101 L CA 2.944 57.825 54.840 0.068 0.000 0.813 101 L CB -2.471 39.626 42.059 0.063 0.000 0.907 101 L HN 0.415 nan 8.230 nan 0.000 0.445 102 P HA -0.120 nan 4.420 nan 0.000 0.220 102 P C 1.882 179.146 177.300 -0.060 0.000 1.148 102 P CA 0.769 63.847 63.100 -0.037 0.000 0.803 102 P CB 0.011 31.684 31.700 -0.044 0.000 0.782 103 L N -0.955 120.213 121.223 -0.092 0.000 2.162 103 L HA 0.029 4.369 4.340 -0.001 0.000 0.205 103 L C 2.113 178.816 176.870 -0.278 0.000 1.086 103 L CA 1.280 55.962 54.840 -0.264 0.000 0.778 103 L CB -1.044 40.848 42.059 -0.278 0.000 0.928 103 L HN -0.160 nan 8.230 nan 0.000 0.446 104 I N -0.146 120.401 120.570 -0.038 0.000 2.151 104 I HA -0.386 3.784 4.170 -0.001 0.000 0.243 104 I C 2.525 178.768 176.117 0.210 0.000 1.080 104 I CA 1.921 63.311 61.300 0.150 0.000 1.339 104 I CB -0.442 37.704 38.000 0.243 0.000 1.039 104 I HN 0.314 nan 8.210 nan 0.000 0.409 105 K N 0.415 120.926 120.400 0.185 0.000 2.097 105 K HA -0.179 4.140 4.320 -0.001 0.000 0.205 105 K C 2.334 179.089 176.600 0.259 0.000 1.050 105 K CA 1.610 58.043 56.287 0.244 0.000 0.938 105 K CB -0.038 32.438 32.500 -0.039 0.000 0.718 105 K HN 0.146 nan 8.250 nan 0.000 0.442 106 S N -0.376 115.397 115.700 0.121 0.000 2.345 106 S HA -0.144 4.325 4.470 -0.001 0.000 0.220 106 S C 1.842 176.625 174.600 0.304 0.000 1.031 106 S CA 0.858 59.151 58.200 0.155 0.000 0.996 106 S CB -0.401 62.816 63.200 0.028 0.000 0.882 106 S HN 0.378 nan 8.310 nan 0.000 0.445 107 Y N 1.468 121.844 120.300 0.127 0.000 2.081 107 Y HA -0.115 4.435 4.550 -0.001 0.000 0.280 107 Y C 2.441 178.381 175.900 0.067 0.000 1.163 107 Y CA 1.057 59.213 58.100 0.092 0.000 1.135 107 Y CB -1.500 37.026 38.460 0.110 0.000 0.970 107 Y HN 0.336 nan 8.280 nan 0.000 0.498 108 L N -0.856 120.527 121.223 0.267 0.000 2.131 108 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 108 L C 2.223 179.139 176.870 0.077 0.000 1.092 108 L CA 1.469 56.387 54.840 0.130 0.000 0.759 108 L CB -0.897 41.167 42.059 0.009 0.000 0.903 108 L HN 0.116 nan 8.230 nan 0.000 0.435 109 F N 0.026 119.903 119.950 -0.123 0.000 2.163 109 F HA -0.158 4.369 4.527 -0.001 0.000 0.297 109 F C 2.412 178.055 175.800 -0.260 0.000 1.094 109 F CA 1.745 59.431 58.000 -0.523 0.000 1.290 109 F CB -0.318 38.371 39.000 -0.518 0.000 1.017 109 F HN 0.192 nan 8.300 nan 0.000 0.483 110 Q N 0.103 119.850 119.800 -0.088 0.000 2.079 110 Q HA -0.148 4.192 4.340 -0.001 0.000 0.200 110 Q C 2.324 178.240 176.000 -0.140 0.000 0.974 110 Q CA 1.753 57.484 55.803 -0.119 0.000 0.840 110 Q CB -0.285 28.475 28.738 0.036 0.000 0.898 110 Q HN 0.446 nan 8.270 nan 0.000 0.430 111 L N 0.330 121.492 121.223 -0.101 0.000 2.046 111 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 111 L C 2.276 179.049 176.870 -0.161 0.000 1.077 111 L CA 0.985 55.752 54.840 -0.122 0.000 0.747 111 L CB -0.395 41.609 42.059 -0.092 0.000 0.896 111 L HN 0.239 nan 8.230 nan 0.000 0.432 112 L N -0.815 120.298 121.223 -0.183 0.000 2.083 112 L HA -0.244 4.095 4.340 -0.001 0.000 0.209 112 L C 2.735 179.469 176.870 -0.227 0.000 1.083 112 L CA 1.287 56.016 54.840 -0.186 0.000 0.752 112 L CB -0.432 41.514 42.059 -0.189 0.000 0.899 112 L HN 0.373 nan 8.230 nan 0.000 0.433 113 Q N -0.637 118.977 119.800 -0.310 0.000 2.079 113 Q HA -0.119 4.220 4.340 -0.001 0.000 0.200 113 Q C 2.323 178.126 176.000 -0.329 0.000 0.974 113 Q CA 1.347 56.997 55.803 -0.255 0.000 0.840 113 Q CB -0.366 28.238 28.738 -0.225 0.000 0.898 113 Q HN 0.603 nan 8.270 nan 0.000 0.430 114 G N 1.331 109.920 108.800 -0.351 0.000 2.421 114 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 114 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 114 G C 1.416 176.182 174.900 -0.223 0.000 1.171 114 G CA 0.302 45.153 45.100 -0.416 0.000 0.775 114 G HN 0.179 nan 8.290 nan 0.000 0.543 115 L N 0.589 121.685 121.223 -0.210 0.000 2.012 115 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 115 L C 3.347 180.027 176.870 -0.317 0.000 1.073 115 L CA 1.590 56.250 54.840 -0.301 0.000 0.748 115 L CB -0.426 41.459 42.059 -0.290 0.000 0.891 115 L HN 0.356 nan 8.230 nan 0.000 0.431 116 A N -0.888 121.838 122.820 -0.157 0.000 1.972 116 A HA -0.285 4.034 4.320 -0.001 0.000 0.219 116 A C 2.075 179.686 177.584 0.045 0.000 1.169 116 A CA 1.516 53.535 52.037 -0.029 0.000 0.635 116 A CB -0.757 18.239 19.000 -0.007 0.000 0.810 116 A HN 0.477 nan 8.150 nan 0.000 0.446 117 F N 0.031 119.905 119.950 -0.127 0.000 2.163 117 F HA -0.172 4.354 4.527 -0.001 0.000 0.297 117 F C 2.481 178.337 175.800 0.093 0.000 1.094 117 F CA 1.545 59.528 58.000 -0.030 0.000 1.290 117 F CB -0.369 38.470 39.000 -0.269 0.000 1.017 117 F HN 0.302 nan 8.300 nan 0.000 0.483 118 C N 0.124 119.534 119.300 0.183 0.000 2.413 118 C HA -0.252 4.207 4.460 -0.001 0.000 0.277 118 C C 2.668 177.828 174.990 0.282 0.000 1.228 118 C CA 1.776 60.926 59.018 0.219 0.000 1.731 118 C CB -1.764 26.118 27.740 0.236 0.000 2.042 118 C HN 0.534 nan 8.230 nan 0.000 0.468 119 H N 0.587 119.784 119.070 0.210 0.000 2.423 119 H HA -0.108 4.447 4.556 -0.001 0.000 0.297 119 H C 2.348 177.779 175.328 0.172 0.000 1.075 119 H CA 1.361 57.587 56.048 0.296 0.000 1.342 119 H CB -0.055 29.845 29.762 0.230 0.000 1.395 119 H HN 0.603 nan 8.280 nan 0.000 0.530 120 S N 0.020 115.808 115.700 0.147 0.000 2.607 120 S HA -0.090 4.380 4.470 -0.001 0.000 0.224 120 S C 0.641 175.036 174.600 -0.341 0.000 0.969 120 S CA 0.535 58.685 58.200 -0.083 0.000 0.927 120 S CB -0.160 62.952 63.200 -0.146 0.000 0.772 120 S HN 0.473 nan 8.310 nan 0.000 0.533 121 H N 1.578 120.523 119.070 -0.209 0.000 2.467 121 H HA 0.379 4.935 4.556 -0.001 0.000 0.275 121 H C 0.332 175.505 175.328 -0.258 0.000 1.131 121 H CA -0.281 55.621 56.048 -0.243 0.000 0.989 121 H CB 0.151 29.741 29.762 -0.287 0.000 1.696 121 H HN 0.472 nan 8.280 nan 0.000 0.574 122 R N -1.387 118.884 120.500 -0.382 0.000 3.387 122 R HA -0.160 4.180 4.340 -0.001 0.000 0.254 122 R C -1.476 174.463 176.300 -0.602 0.000 1.006 122 R CA 0.584 56.044 56.100 -1.068 0.000 0.677 122 R CB -3.119 26.650 30.300 -0.886 0.000 1.063 122 R HN 0.118 nan 8.270 nan 0.000 0.453 123 V N 1.383 121.314 119.914 0.028 0.000 2.417 123 V HA 0.433 4.553 4.120 -0.001 0.000 0.291 123 V C 0.538 177.010 176.094 0.629 0.000 1.024 123 V CA -0.835 61.656 62.300 0.318 0.000 0.861 123 V CB 1.717 33.702 31.823 0.269 0.000 0.985 123 V HN 0.308 nan 8.190 nan 0.000 0.436 124 L N 4.155 125.705 121.223 0.545 0.000 2.289 124 L HA 0.458 4.798 4.340 -0.001 0.000 0.285 124 L C 1.382 178.379 176.870 0.211 0.000 1.049 124 L CA -0.587 54.468 54.840 0.359 0.000 0.804 124 L CB 1.224 43.357 42.059 0.124 0.000 1.195 124 L HN 0.752 nan 8.230 nan 0.000 0.428 125 H N 3.585 122.693 119.070 0.064 0.000 2.294 125 H HA -0.003 4.553 4.556 -0.001 0.000 0.306 125 H C 1.144 176.355 175.328 -0.194 0.000 1.065 125 H CA 1.755 57.696 56.048 -0.179 0.000 1.343 125 H CB 0.550 30.129 29.762 -0.305 0.000 1.396 125 H HN 0.664 nan 8.280 nan 0.000 0.506 126 R N -0.849 119.657 120.500 0.011 0.000 3.590 126 R HA -0.177 4.163 4.340 -0.001 0.000 0.463 126 R C -0.573 175.709 176.300 -0.029 0.000 0.657 126 R CA 1.334 57.349 56.100 -0.142 0.000 1.512 126 R CB -1.257 28.804 30.300 -0.397 0.000 2.154 126 R HN 0.382 nan 8.270 nan 0.000 0.409 127 D N 0.304 120.795 120.400 0.152 0.000 2.945 127 D HA 0.245 4.884 4.640 -0.001 0.000 0.369 127 D C -0.944 175.449 176.300 0.154 0.000 1.294 127 D CA -0.198 53.864 54.000 0.104 0.000 0.778 127 D CB 0.376 41.164 40.800 -0.021 0.000 1.188 127 D HN 0.118 nan 8.370 nan 0.000 0.479 128 L N 2.357 123.593 121.223 0.021 0.000 2.325 128 L HA 0.321 4.661 4.340 -0.001 0.000 0.284 128 L C 0.627 177.322 176.870 -0.292 0.000 1.089 128 L CA 0.127 54.820 54.840 -0.244 0.000 0.836 128 L CB 0.240 42.139 42.059 -0.266 0.000 1.184 128 L HN 0.123 nan 8.230 nan 0.000 0.444 129 K N 2.927 123.111 120.400 -0.361 0.000 2.466 129 K HA 0.567 4.887 4.320 -0.001 0.000 0.260 129 K C -2.682 173.685 176.600 -0.388 0.000 1.011 129 K CA -1.841 54.077 56.287 -0.615 0.000 0.871 129 K CB 1.789 34.015 32.500 -0.456 0.000 1.404 129 K HN -0.112 nan 8.250 nan 0.000 0.450 130 P HA -0.158 nan 4.420 nan 0.000 0.220 130 P C 0.729 177.950 177.300 -0.132 0.000 1.148 130 P CA 1.307 64.308 63.100 -0.165 0.000 0.803 130 P CB 0.090 31.759 31.700 -0.052 0.000 0.782 131 Q N -0.876 118.849 119.800 -0.124 0.000 2.364 131 Q HA -0.075 4.264 4.340 -0.001 0.000 0.207 131 Q C 1.013 176.938 176.000 -0.125 0.000 0.970 131 Q CA 0.826 56.565 55.803 -0.106 0.000 0.888 131 Q CB -0.779 27.907 28.738 -0.088 0.000 0.951 131 Q HN 0.308 nan 8.270 nan 0.000 0.469 132 N N 0.343 118.957 118.700 -0.143 0.000 2.398 132 N HA 0.122 4.862 4.740 -0.001 0.000 0.188 132 N C -0.434 174.976 175.510 -0.168 0.000 1.122 132 N CA 0.399 53.366 53.050 -0.138 0.000 0.866 132 N CB 0.453 38.874 38.487 -0.109 0.000 0.970 132 N HN 0.203 nan 8.380 nan 0.000 0.462 133 L N 1.449 122.564 121.223 -0.180 0.000 2.276 133 L HA 0.429 4.769 4.340 -0.001 0.000 0.286 133 L C -0.465 176.283 176.870 -0.204 0.000 1.024 133 L CA -0.404 54.319 54.840 -0.196 0.000 0.826 133 L CB 1.302 43.240 42.059 -0.202 0.000 1.211 133 L HN -0.210 nan 8.230 nan 0.000 0.422 134 L N 5.501 126.600 121.223 -0.206 0.000 2.295 134 L HA 0.596 4.936 4.340 -0.001 0.000 0.285 134 L C -0.058 176.663 176.870 -0.249 0.000 1.035 134 L CA -0.644 54.062 54.840 -0.224 0.000 0.806 134 L CB 1.733 43.664 42.059 -0.215 0.000 1.214 134 L HN 0.570 nan 8.230 nan 0.000 0.426 135 I N 0.285 120.694 120.570 -0.269 0.000 2.562 135 I HA 0.602 4.772 4.170 -0.001 0.000 0.301 135 I C -0.539 175.488 176.117 -0.151 0.000 1.003 135 I CA -0.709 60.437 61.300 -0.257 0.000 1.127 135 I CB 1.892 39.688 38.000 -0.341 0.000 1.304 135 I HN 0.567 nan 8.210 nan 0.000 0.446 136 N N 1.271 119.927 118.700 -0.074 0.000 2.741 136 N HA 0.345 5.084 4.740 -0.001 0.000 0.310 136 N C 0.596 176.123 175.510 0.028 0.000 1.295 136 N CA -0.259 52.792 53.050 0.002 0.000 0.893 136 N CB 0.442 38.926 38.487 -0.005 0.000 1.247 136 N HN 0.732 nan 8.380 nan 0.000 0.596 137 T N -3.624 110.942 114.554 0.020 0.000 3.118 137 T HA 0.041 4.390 4.350 -0.001 0.000 0.260 137 T C 0.407 175.107 174.700 0.000 0.000 1.139 137 T CA 0.728 62.820 62.100 -0.014 0.000 1.085 137 T CB -0.478 68.346 68.868 -0.073 0.000 0.934 137 T HN 0.652 nan 8.240 nan 0.000 0.518 138 E N 0.891 121.099 120.200 0.013 0.000 2.463 138 E HA 0.388 4.738 4.350 -0.001 0.000 0.193 138 E C 1.361 177.984 176.600 0.040 0.000 1.041 138 E CA -0.002 56.409 56.400 0.018 0.000 0.879 138 E CB 0.065 29.774 29.700 0.014 0.000 0.997 138 E HN 0.602 nan 8.360 nan 0.000 0.478 139 G N 1.217 110.058 108.800 0.068 0.000 2.157 139 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.239 139 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.239 139 G C 0.315 175.344 174.900 0.215 0.000 0.982 139 G CA -0.046 45.138 45.100 0.139 0.000 0.650 139 G HN 0.462 nan 8.290 nan 0.000 0.527 140 A N -0.269 122.618 122.820 0.111 0.000 2.302 140 A HA 0.844 5.163 4.320 -0.001 0.000 0.285 140 A C 0.083 177.645 177.584 -0.038 0.000 1.105 140 A CA -0.054 52.020 52.037 0.061 0.000 0.816 140 A CB 0.973 19.979 19.000 0.009 0.000 1.067 140 A HN 1.260 nan 8.150 nan 0.000 0.489 141 I N 0.546 121.059 120.570 -0.096 0.000 2.686 141 I HA 0.507 4.676 4.170 -0.001 0.000 0.295 141 I C -1.171 174.854 176.117 -0.154 0.000 1.114 141 I CA -0.670 60.475 61.300 -0.258 0.000 1.038 141 I CB 1.932 39.584 38.000 -0.579 0.000 1.238 141 I HN 0.706 nan 8.210 nan 0.000 0.420 142 K N 7.571 127.877 120.400 -0.157 0.000 2.468 142 K HA 0.475 4.795 4.320 -0.001 0.000 0.252 142 K C -1.353 175.193 176.600 -0.090 0.000 0.932 142 K CA -0.863 55.371 56.287 -0.088 0.000 0.794 142 K CB 2.647 35.113 32.500 -0.058 0.000 1.241 142 K HN 0.520 nan 8.250 nan 0.000 0.428 143 L N 2.389 123.586 121.223 -0.043 0.000 2.513 143 L HA 0.189 4.529 4.340 -0.001 0.000 0.272 143 L C 0.379 177.332 176.870 0.138 0.000 1.187 143 L CA 0.191 55.018 54.840 -0.021 0.000 0.895 143 L CB 0.209 42.301 42.059 0.055 0.000 1.147 143 L HN 0.775 nan 8.230 nan 0.000 0.483 144 A N 2.368 125.218 122.820 0.051 0.000 2.483 144 A HA 0.580 4.900 4.320 -0.001 0.000 0.286 144 A C -0.405 177.263 177.584 0.140 0.000 1.207 144 A CA -0.432 51.680 52.037 0.125 0.000 0.764 144 A CB 1.196 20.157 19.000 -0.064 0.000 1.341 144 A HN 0.697 nan 8.150 nan 0.000 0.428 145 D N -1.632 118.825 120.400 0.094 0.000 3.437 145 D HA -0.142 4.497 4.640 -0.001 0.000 0.243 145 D C -0.762 175.545 176.300 0.012 0.000 1.104 145 D CA 0.634 54.660 54.000 0.043 0.000 1.009 145 D CB -1.193 39.589 40.800 -0.030 0.000 0.937 145 D HN 0.417 nan 8.370 nan 0.000 0.417 146 F N 0.140 120.075 119.950 -0.025 0.000 2.660 146 F HA 0.334 4.860 4.527 -0.001 0.000 0.297 146 F C 2.252 178.013 175.800 -0.065 0.000 1.132 146 F CA 0.299 58.234 58.000 -0.110 0.000 1.372 146 F CB 0.342 39.341 39.000 -0.002 0.000 1.003 146 F HN 0.349 nan 8.300 nan 0.000 0.524 147 G N 0.222 109.088 108.800 0.109 0.000 2.503 147 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.221 147 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.221 147 G C 1.526 176.428 174.900 0.004 0.000 1.131 147 G CA 0.838 46.002 45.100 0.107 0.000 0.756 147 G HN 0.424 nan 8.290 nan 0.000 0.572 148 L N 0.591 121.764 121.223 -0.082 0.000 2.607 148 L HA 0.414 4.754 4.340 -0.001 0.000 0.228 148 L C 1.654 178.456 176.870 -0.114 0.000 1.123 148 L CA -0.426 54.361 54.840 -0.090 0.000 0.890 148 L CB 0.132 42.114 42.059 -0.127 0.000 1.103 148 L HN 0.230 nan 8.230 nan 0.000 0.468 149 A N 0.778 123.532 122.820 -0.109 0.000 2.425 149 A HA 0.487 4.807 4.320 -0.001 0.000 0.242 149 A C 0.035 177.655 177.584 0.060 0.000 1.077 149 A CA 0.087 52.100 52.037 -0.041 0.000 0.781 149 A CB 0.277 19.373 19.000 0.160 0.000 1.020 149 A HN 0.166 nan 8.150 nan 0.000 0.494 150 R N 0.016 120.573 120.500 0.095 0.000 2.686 150 R HA 0.596 4.935 4.340 -0.001 0.000 0.283 150 R C -0.509 175.905 176.300 0.190 0.000 0.978 150 R CA -0.412 55.766 56.100 0.130 0.000 0.897 150 R CB 1.808 32.180 30.300 0.119 0.000 1.192 150 R HN 0.877 nan 8.270 nan 0.000 0.457 151 A N 2.677 125.582 122.820 0.142 0.000 2.409 151 A HA 0.372 4.692 4.320 -0.001 0.000 0.262 151 A C 0.243 177.920 177.584 0.154 0.000 1.113 151 A CA -0.312 51.779 52.037 0.090 0.000 0.790 151 A CB -0.375 18.641 19.000 0.026 0.000 1.046 151 A HN 0.673 nan 8.150 nan 0.000 0.496 152 F N 1.602 121.589 119.950 0.063 0.000 2.837 152 F HA 0.452 4.979 4.527 -0.001 0.000 0.298 152 F C 1.225 177.043 175.800 0.029 0.000 1.161 152 F CA -0.491 57.541 58.000 0.052 0.000 1.353 152 F CB -0.443 38.586 39.000 0.049 0.000 0.951 152 F HN 0.489 nan 8.300 nan 0.000 0.508 153 G N 0.827 109.590 108.800 -0.062 0.000 2.469 153 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.220 153 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.220 153 G C 0.514 175.436 174.900 0.036 0.000 1.136 153 G CA 1.032 46.104 45.100 -0.046 0.000 0.759 153 G HN 0.298 nan 8.290 nan 0.000 0.562 154 V N 1.181 121.141 119.914 0.076 0.000 2.667 154 V HA 0.380 4.499 4.120 -0.001 0.000 0.308 154 V C -2.058 174.116 176.094 0.132 0.000 1.048 154 V CA -1.756 60.593 62.300 0.082 0.000 0.928 154 V CB 2.205 34.072 31.823 0.074 0.000 1.004 154 V HN -0.016 nan 8.190 nan 0.000 0.444 155 P HA 0.104 nan 4.420 nan 0.000 0.267 155 P C -0.809 176.650 177.300 0.265 0.000 1.200 155 P CA -0.001 63.133 63.100 0.056 0.000 0.772 155 P CB 0.340 31.812 31.700 -0.380 0.000 0.855 156 V N 4.440 124.573 119.914 0.365 0.000 2.432 156 V HA 0.248 4.367 4.120 -0.001 0.000 0.275 156 V C 0.845 177.253 176.094 0.524 0.000 1.043 156 V CA -0.341 62.215 62.300 0.426 0.000 0.925 156 V CB 0.440 32.488 31.823 0.375 0.000 0.985 156 V HN 0.445 nan 8.190 nan 0.000 0.466 157 R N 2.621 123.339 120.500 0.364 0.000 2.357 157 R HA 0.484 4.824 4.340 -0.001 0.000 0.296 157 R C 0.256 176.653 176.300 0.161 0.000 1.052 157 R CA -0.439 55.709 56.100 0.080 0.000 0.988 157 R CB 0.925 31.231 30.300 0.010 0.000 1.025 157 R HN 0.823 nan 8.270 nan 0.000 0.469 158 T N -0.127 114.385 114.554 -0.070 0.000 2.897 158 T HA 0.185 4.534 4.350 -0.001 0.000 0.294 158 T C -0.105 174.712 174.700 0.195 0.000 1.004 158 T CA -0.688 61.373 62.100 -0.065 0.000 1.106 158 T CB 0.419 69.042 68.868 -0.408 0.000 0.949 158 T HN 0.231 nan 8.240 nan 0.000 0.520 159 Y N 2.600 122.892 120.300 -0.014 0.000 2.650 159 Y HA 0.154 4.703 4.550 -0.001 0.000 0.342 159 Y C 2.252 178.074 175.900 -0.130 0.000 1.110 159 Y CA -1.165 56.915 58.100 -0.034 0.000 1.438 159 Y CB -1.146 37.344 38.460 0.051 0.000 1.181 159 Y HN 0.904 nan 8.280 nan 0.000 0.526 160 T N 0.229 114.712 114.554 -0.118 0.000 2.685 160 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 160 T C 0.283 174.825 174.700 -0.263 0.000 1.034 160 T CA 1.544 63.462 62.100 -0.303 0.000 1.149 160 T CB -0.415 68.119 68.868 -0.556 0.000 0.860 160 T HN 0.554 nan 8.240 nan 0.000 0.449 161 H N 1.417 120.541 119.070 0.090 0.000 2.638 161 H HA 0.619 5.175 4.556 0.000 0.000 0.303 161 H C -0.712 174.702 175.328 0.144 0.000 1.034 161 H CA -1.019 55.079 56.048 0.083 0.000 1.225 161 H CB 0.862 30.657 29.762 0.056 0.000 1.394 161 H HN 0.299 nan 8.280 nan 0.000 0.477 162 E N 3.017 123.337 120.200 0.201 0.000 2.166 162 E HA 0.130 4.479 4.350 -0.001 0.000 0.279 162 E C -0.343 176.341 176.600 0.140 0.000 1.095 162 E CA -0.358 56.134 56.400 0.152 0.000 0.888 162 E CB 0.475 30.220 29.700 0.075 0.000 1.041 162 E HN 0.341 nan 8.360 nan 0.000 0.414 163 V N 6.027 126.046 119.914 0.174 0.000 2.008 163 V HA 0.089 4.208 4.120 -0.001 0.000 0.262 163 V C -0.075 176.054 176.094 0.058 0.000 1.580 163 V CA -0.039 62.329 62.300 0.113 0.000 1.515 163 V CB -0.135 31.764 31.823 0.127 0.000 1.474 163 V HN 0.586 nan 8.190 nan 0.000 0.504 164 V N 1.091 121.026 119.914 0.035 0.000 3.426 164 V HA 0.250 4.369 4.120 -0.001 0.000 0.461 164 V C 0.145 176.268 176.094 0.049 0.000 1.576 164 V CA 0.201 62.505 62.300 0.008 0.000 1.732 164 V CB 0.155 31.946 31.823 -0.053 0.000 1.199 164 V HN 0.791 nan 8.190 nan 0.000 0.603 165 T N 0.274 114.859 114.554 0.051 0.000 0.541 165 T HA -0.178 4.172 4.350 -0.001 0.000 0.774 165 T C 0.175 174.950 174.700 0.125 0.000 0.992 165 T CA 1.251 63.398 62.100 0.078 0.000 4.077 165 T CB -0.127 68.818 68.868 0.129 0.000 2.303 165 T HN 0.342 nan 8.240 nan 0.000 0.398 166 L N 3.589 124.882 121.223 0.116 0.000 2.349 166 L HA 0.411 4.751 4.340 -0.001 0.000 0.200 166 L C 1.791 178.847 176.870 0.309 0.000 1.064 166 L CA 1.019 55.967 54.840 0.179 0.000 0.821 166 L CB -0.246 41.920 42.059 0.179 0.000 1.027 166 L HN 0.839 nan 8.230 nan 0.000 0.476 167 W N -0.792 120.495 121.300 -0.022 0.000 2.721 167 W HA -0.062 4.597 4.660 -0.001 0.000 0.245 167 W C 0.813 177.150 176.519 -0.302 0.000 1.276 167 W CA 0.481 57.675 57.345 -0.252 0.000 1.342 167 W CB -0.614 28.536 29.460 -0.517 0.000 1.135 167 W HN 0.251 nan 8.180 nan 0.000 0.654 168 Y N -1.558 118.993 120.300 0.417 0.000 2.779 168 Y HA 0.274 4.823 4.550 -0.001 0.000 0.251 168 Y C 0.925 177.063 175.900 0.397 0.000 1.145 168 Y CA -1.051 57.297 58.100 0.413 0.000 1.201 168 Y CB -0.242 38.384 38.460 0.276 0.000 1.281 168 Y HN -0.371 nan 8.280 nan 0.000 0.563 169 R N 1.657 122.364 120.500 0.345 0.000 2.357 169 R HA 0.717 5.057 4.340 -0.001 0.000 0.296 169 R C 0.055 176.234 176.300 -0.201 0.000 1.052 169 R CA -0.242 55.936 56.100 0.129 0.000 0.988 169 R CB 0.741 31.090 30.300 0.082 0.000 1.025 169 R HN 0.215 nan 8.270 nan 0.000 0.469 170 A N 5.178 127.770 122.820 -0.380 0.000 2.304 170 A HA 0.352 4.671 4.320 -0.001 0.000 0.271 170 A C -1.923 175.258 177.584 -0.673 0.000 1.091 170 A CA -1.533 49.920 52.037 -0.972 0.000 0.812 170 A CB 0.434 19.180 19.000 -0.423 0.000 1.056 170 A HN 0.676 nan 8.150 nan 0.000 0.489 171 P HA -0.109 nan 4.420 nan 0.000 0.220 171 P C 1.232 178.610 177.300 0.130 0.000 1.152 171 P CA 1.224 64.199 63.100 -0.208 0.000 0.812 171 P CB 0.120 31.838 31.700 0.030 0.000 0.792 172 E N 0.279 120.577 120.200 0.163 0.000 2.110 172 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 172 E C 1.749 178.401 176.600 0.086 0.000 0.988 172 E CA 1.325 57.910 56.400 0.309 0.000 0.804 172 E CB -1.280 28.590 29.700 0.284 0.000 0.745 172 E HN 0.204 nan 8.360 nan 0.000 0.458 173 I N 1.612 122.162 120.570 -0.033 0.000 2.202 173 I HA -0.220 3.949 4.170 -0.001 0.000 0.242 173 I C 2.622 178.705 176.117 -0.057 0.000 1.091 173 I CA 0.947 62.191 61.300 -0.093 0.000 1.368 173 I CB -0.413 37.517 38.000 -0.117 0.000 1.058 173 I HN 0.021 nan 8.210 nan 0.000 0.410 174 L N -0.598 120.594 121.223 -0.053 0.000 2.187 174 L HA -0.176 4.163 4.340 -0.001 0.000 0.213 174 L C 1.781 178.656 176.870 0.009 0.000 1.100 174 L CA 1.087 55.902 54.840 -0.042 0.000 0.765 174 L CB -0.536 41.467 42.059 -0.093 0.000 0.904 174 L HN 0.217 nan 8.230 nan 0.000 0.437 175 L N -0.287 120.970 121.223 0.056 0.000 2.685 175 L HA 0.264 4.604 4.340 -0.001 0.000 0.233 175 L C 1.231 178.128 176.870 0.045 0.000 1.173 175 L CA 0.241 55.138 54.840 0.094 0.000 0.961 175 L CB -0.075 42.054 42.059 0.117 0.000 1.217 175 L HN 0.369 nan 8.230 nan 0.000 0.478 176 G N -0.495 108.309 108.800 0.006 0.000 2.147 176 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.244 176 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.244 176 G C 0.436 175.307 174.900 -0.049 0.000 1.005 176 G CA 0.092 45.176 45.100 -0.027 0.000 0.713 176 G HN 0.385 nan 8.290 nan 0.000 0.515 177 C N 0.112 119.390 119.300 -0.037 0.000 2.692 177 C HA 0.466 4.926 4.460 -0.001 0.000 0.409 177 C C 2.074 176.982 174.990 -0.137 0.000 1.284 177 C CA 1.259 60.249 59.018 -0.046 0.000 1.909 177 C CB 0.481 28.228 27.740 0.011 0.000 2.713 177 C HN 0.819 nan 8.230 nan 0.000 0.649 178 K N 1.754 122.054 120.400 -0.167 0.000 2.373 178 K HA 0.213 4.532 4.320 -0.001 0.000 0.200 178 K C -0.755 175.495 176.600 -0.584 0.000 1.054 178 K CA 0.108 56.189 56.287 -0.344 0.000 1.065 178 K CB 0.154 32.441 32.500 -0.355 0.000 0.886 178 K HN 0.706 nan 8.250 nan 0.000 0.546 179 Y N 0.358 120.607 120.300 -0.085 0.000 2.446 179 Y HA 0.352 4.901 4.550 -0.000 0.000 0.345 179 Y C -0.335 175.480 175.900 -0.142 0.000 0.984 179 Y CA -1.414 56.647 58.100 -0.065 0.000 1.058 179 Y CB 1.017 39.482 38.460 0.008 0.000 1.220 179 Y HN -0.146 nan 8.280 nan 0.000 0.455 180 Y N 1.192 121.582 120.300 0.150 0.000 2.330 180 Y HA 0.394 4.943 4.550 -0.001 0.000 0.341 180 Y C 0.831 176.720 175.900 -0.018 0.000 1.278 180 Y CA 0.615 58.741 58.100 0.044 0.000 1.453 180 Y CB 0.994 39.462 38.460 0.013 0.000 1.342 180 Y HN 0.660 nan 8.280 nan 0.000 0.590 181 S N -2.309 113.449 115.700 0.096 0.000 2.688 181 S HA 0.198 4.668 4.470 -0.001 0.000 0.275 181 S C 0.491 174.958 174.600 -0.222 0.000 1.175 181 S CA -0.297 57.817 58.200 -0.144 0.000 0.818 181 S CB 0.874 64.014 63.200 -0.099 0.000 1.157 181 S HN 0.684 nan 8.310 nan 0.000 0.482 182 T N -1.243 113.039 114.554 -0.453 0.000 2.849 182 T HA -0.034 4.315 4.350 -0.001 0.000 0.270 182 T C 2.030 176.634 174.700 -0.160 0.000 1.066 182 T CA 1.373 63.122 62.100 -0.584 0.000 1.130 182 T CB -1.105 67.269 68.868 -0.822 0.000 0.864 182 T HN 1.157 nan 8.240 nan 0.000 0.481 183 A N 1.886 124.668 122.820 -0.063 0.000 2.032 183 A HA -0.028 4.291 4.320 -0.001 0.000 0.221 183 A C 2.699 180.375 177.584 0.154 0.000 1.165 183 A CA 1.951 54.027 52.037 0.065 0.000 0.645 183 A CB -1.192 17.838 19.000 0.052 0.000 0.807 183 A HN 0.861 nan 8.150 nan 0.000 0.453 184 V N -2.367 117.631 119.914 0.140 0.000 2.548 184 V HA -0.165 3.955 4.120 -0.001 0.000 0.249 184 V C 1.726 177.971 176.094 0.252 0.000 1.055 184 V CA 2.242 64.669 62.300 0.212 0.000 1.065 184 V CB -0.772 31.192 31.823 0.237 0.000 0.681 184 V HN 0.371 nan 8.190 nan 0.000 0.462 185 D N 0.804 121.332 120.400 0.213 0.000 2.117 185 D HA -0.074 4.566 4.640 -0.001 0.000 0.197 185 D C 2.213 178.641 176.300 0.212 0.000 0.987 185 D CA 1.540 55.673 54.000 0.222 0.000 0.829 185 D CB -0.110 40.894 40.800 0.339 0.000 0.961 185 D HN 0.416 nan 8.370 nan 0.000 0.460 186 I N 0.278 120.990 120.570 0.236 0.000 2.202 186 I HA -0.209 3.960 4.170 -0.001 0.000 0.242 186 I C 2.395 178.630 176.117 0.197 0.000 1.091 186 I CA 0.660 62.074 61.300 0.191 0.000 1.368 186 I CB -1.106 37.001 38.000 0.179 0.000 1.058 186 I HN 0.258 nan 8.210 nan 0.000 0.410 187 W N 2.524 123.889 121.300 0.108 0.000 2.315 187 W HA -0.285 4.374 4.660 -0.001 0.000 0.323 187 W C 2.707 179.328 176.519 0.171 0.000 1.233 187 W CA 2.376 59.798 57.345 0.127 0.000 1.267 187 W CB -0.598 28.931 29.460 0.114 0.000 1.160 187 W HN 0.144 nan 8.180 nan 0.000 0.474 188 S N 1.387 117.371 115.700 0.474 0.000 2.378 188 S HA -0.295 4.174 4.470 -0.001 0.000 0.229 188 S C 1.737 176.445 174.600 0.181 0.000 1.052 188 S CA 1.911 60.329 58.200 0.364 0.000 1.084 188 S CB -1.248 62.099 63.200 0.245 0.000 0.950 188 S HN 0.243 nan 8.310 nan 0.000 0.440 189 L N 1.988 123.272 121.223 0.101 0.000 2.043 189 L HA -0.072 4.268 4.340 -0.001 0.000 0.212 189 L C 2.416 179.336 176.870 0.083 0.000 1.075 189 L CA 2.077 56.950 54.840 0.056 0.000 0.752 189 L CB -1.454 40.624 42.059 0.031 0.000 0.891 189 L HN 0.383 nan 8.230 nan 0.000 0.432 190 G N -2.040 106.779 108.800 0.031 0.000 2.408 190 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 190 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 190 G C 1.604 176.467 174.900 -0.061 0.000 1.150 190 G CA 0.883 45.987 45.100 0.006 0.000 0.776 190 G HN 0.526 nan 8.290 nan 0.000 0.542 191 C N 0.235 119.475 119.300 -0.101 0.000 2.419 191 C HA 0.137 4.596 4.460 -0.001 0.000 0.281 191 C C 2.699 177.749 174.990 0.099 0.000 1.336 191 C CA 0.179 59.161 59.018 -0.059 0.000 1.770 191 C CB -0.817 26.994 27.740 0.120 0.000 1.929 191 C HN 0.456 nan 8.230 nan 0.000 0.509 192 I N -0.591 120.093 120.570 0.190 0.000 2.480 192 I HA -0.072 4.098 4.170 -0.001 0.000 0.251 192 I C 2.408 178.647 176.117 0.203 0.000 1.124 192 I CA 0.821 62.242 61.300 0.201 0.000 1.444 192 I CB -0.455 37.594 38.000 0.082 0.000 1.098 192 I HN 0.211 nan 8.210 nan 0.000 0.428 193 F N 2.578 122.530 119.950 0.003 0.000 2.043 193 F HA -0.301 4.226 4.527 -0.001 0.000 0.297 193 F C 2.511 178.273 175.800 -0.063 0.000 1.121 193 F CA 1.678 59.670 58.000 -0.012 0.000 1.199 193 F CB -0.916 38.057 39.000 -0.045 0.000 0.968 193 F HN 0.042 nan 8.300 nan 0.000 0.478 194 A N -0.311 122.374 122.820 -0.224 0.000 1.933 194 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 194 A C 2.245 179.694 177.584 -0.224 0.000 1.175 194 A CA 1.745 53.545 52.037 -0.395 0.000 0.628 194 A CB -1.048 17.662 19.000 -0.483 0.000 0.814 194 A HN 0.601 nan 8.150 nan 0.000 0.444 195 E N -0.577 119.563 120.200 -0.101 0.000 2.085 195 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 195 E C 2.029 178.630 176.600 0.001 0.000 0.994 195 E CA 1.522 57.902 56.400 -0.034 0.000 0.801 195 E CB -0.218 29.534 29.700 0.088 0.000 0.743 195 E HN 0.654 nan 8.360 nan 0.000 0.453 196 M N -0.185 119.456 119.600 0.067 0.000 2.159 196 M HA -0.154 4.326 4.480 -0.001 0.000 0.263 196 M C 2.234 178.551 176.300 0.028 0.000 1.063 196 M CA 0.971 56.324 55.300 0.088 0.000 1.110 196 M CB 0.093 32.812 32.600 0.199 0.000 1.374 196 M HN 0.110 nan 8.290 nan 0.000 0.411 197 V N -0.160 119.741 119.914 -0.021 0.000 2.346 197 V HA -0.186 3.934 4.120 -0.001 0.000 0.244 197 V C 2.504 178.538 176.094 -0.100 0.000 1.037 197 V CA 2.261 64.520 62.300 -0.069 0.000 1.029 197 V CB -0.635 31.064 31.823 -0.207 0.000 0.663 197 V HN 0.616 nan 8.190 nan 0.000 0.454 198 T N -3.707 110.762 114.554 -0.142 0.000 3.065 198 T HA 0.089 4.438 4.350 -0.001 0.000 0.252 198 T C 1.279 175.912 174.700 -0.112 0.000 1.099 198 T CA 0.474 62.487 62.100 -0.146 0.000 1.063 198 T CB 0.050 68.799 68.868 -0.199 0.000 0.948 198 T HN 0.409 nan 8.240 nan 0.000 0.506 199 R N -0.033 120.413 120.500 -0.089 0.000 3.728 199 R HA -0.133 4.207 4.340 -0.001 0.000 0.478 199 R C -0.526 175.736 176.300 -0.062 0.000 0.932 199 R CA 1.300 57.360 56.100 -0.066 0.000 1.317 199 R CB -1.195 29.066 30.300 -0.066 0.000 1.987 199 R HN 0.734 nan 8.270 nan 0.000 0.509 200 R N -0.739 119.705 120.500 -0.094 0.000 2.771 200 R HA 0.747 5.087 4.340 -0.001 0.000 0.274 200 R C -0.633 175.577 176.300 -0.150 0.000 0.987 200 R CA -0.341 55.701 56.100 -0.097 0.000 0.908 200 R CB 1.223 31.451 30.300 -0.121 0.000 1.213 200 R HN 0.080 nan 8.270 nan 0.000 0.468 201 A N 3.018 125.760 122.820 -0.131 0.000 2.583 201 A HA -0.049 4.270 4.320 -0.001 0.000 0.249 201 A C 1.185 178.507 177.584 -0.438 0.000 1.035 201 A CA -0.148 51.744 52.037 -0.242 0.000 0.777 201 A CB -0.215 18.580 19.000 -0.342 0.000 0.942 201 A HN 0.898 nan 8.150 nan 0.000 0.516 202 L N 1.788 122.707 121.223 -0.506 0.000 1.971 202 L HA -0.138 4.201 4.340 -0.001 0.000 0.215 202 L C 0.228 176.540 176.870 -0.931 0.000 1.072 202 L CA 1.648 55.992 54.840 -0.828 0.000 0.758 202 L CB -0.172 41.195 42.059 -1.152 0.000 0.889 202 L HN 0.776 nan 8.230 nan 0.000 0.433 203 F N -0.051 119.683 119.950 -0.359 0.000 2.453 203 F HA 0.327 4.853 4.527 -0.001 0.000 0.358 203 F C -2.135 173.267 175.800 -0.664 0.000 1.129 203 F CA -2.881 54.896 58.000 -0.373 0.000 1.200 203 F CB 0.167 39.069 39.000 -0.163 0.000 1.431 203 F HN -0.048 nan 8.300 nan 0.000 0.503 204 P HA 0.200 nan 4.420 nan 0.000 0.232 204 P C 0.559 177.405 177.300 -0.757 0.000 1.814 204 P CA 0.201 62.182 63.100 -1.866 0.000 1.085 204 P CB 0.635 31.288 31.700 -1.745 0.000 1.901 205 G N 1.296 109.898 108.800 -0.330 0.000 2.572 205 G HA2 0.143 4.103 3.960 -0.001 0.000 0.261 205 G HA3 0.143 4.103 3.960 -0.001 0.000 0.261 205 G C 0.225 175.253 174.900 0.212 0.000 1.197 205 G CA -0.296 44.806 45.100 0.003 0.000 0.870 205 G HN 0.204 nan 8.290 nan 0.000 0.548 206 D N -1.395 119.068 120.400 0.104 0.000 2.473 206 D HA 0.130 4.769 4.640 -0.001 0.000 0.230 206 D C 0.967 177.300 176.300 0.056 0.000 1.097 206 D CA 0.613 54.679 54.000 0.111 0.000 0.861 206 D CB 0.818 41.661 40.800 0.071 0.000 1.114 206 D HN 0.433 nan 8.370 nan 0.000 0.500 207 S N -0.731 114.977 115.700 0.013 0.000 2.720 207 S HA 0.316 4.785 4.470 -0.001 0.000 0.287 207 S C 0.909 175.481 174.600 -0.046 0.000 1.168 207 S CA -0.775 57.417 58.200 -0.012 0.000 0.832 207 S CB 2.080 65.258 63.200 -0.038 0.000 1.166 207 S HN -0.132 nan 8.310 nan 0.000 0.493 208 E N 0.180 120.348 120.200 -0.052 0.000 2.070 208 E HA -0.193 4.157 4.350 -0.001 0.000 0.197 208 E C 1.662 178.149 176.600 -0.189 0.000 1.004 208 E CA 1.456 57.804 56.400 -0.086 0.000 0.805 208 E CB -0.442 29.226 29.700 -0.054 0.000 0.744 208 E HN 0.538 nan 8.360 nan 0.000 0.451 209 I N 1.875 122.304 120.570 -0.234 0.000 2.286 209 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 209 I C 1.980 177.765 176.117 -0.552 0.000 1.115 209 I CA 1.657 62.682 61.300 -0.458 0.000 1.392 209 I CB -0.067 37.668 38.000 -0.441 0.000 1.065 209 I HN -0.009 nan 8.210 nan 0.000 0.418 210 D N -0.711 119.512 120.400 -0.295 0.000 2.178 210 D HA -0.241 4.399 4.640 -0.001 0.000 0.202 210 D C 2.121 178.319 176.300 -0.170 0.000 0.974 210 D CA 0.911 54.795 54.000 -0.192 0.000 0.841 210 D CB -0.034 40.718 40.800 -0.080 0.000 0.953 210 D HN 0.276 nan 8.370 nan 0.000 0.478 211 Q N 0.180 119.881 119.800 -0.165 0.000 2.030 211 Q HA -0.097 4.242 4.340 -0.001 0.000 0.204 211 Q C 2.246 178.083 176.000 -0.270 0.000 0.986 211 Q CA 1.328 57.041 55.803 -0.150 0.000 0.843 211 Q CB -0.632 28.052 28.738 -0.091 0.000 0.904 211 Q HN 0.387 nan 8.270 nan 0.000 0.420 212 L N -0.746 120.245 121.223 -0.386 0.000 2.042 212 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 212 L C 2.105 178.595 176.870 -0.635 0.000 1.076 212 L CA 1.140 55.588 54.840 -0.653 0.000 0.749 212 L CB -0.394 41.178 42.059 -0.812 0.000 0.893 212 L HN 0.282 nan 8.230 nan 0.000 0.432 213 F N 0.127 119.726 119.950 -0.586 0.000 2.206 213 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 213 F C 2.661 178.177 175.800 -0.474 0.000 1.090 213 F CA 0.843 58.587 58.000 -0.427 0.000 1.323 213 F CB -0.892 38.008 39.000 -0.167 0.000 1.028 213 F HN -0.010 nan 8.300 nan 0.000 0.492 214 R N 0.141 120.542 120.500 -0.165 0.000 2.105 214 R HA -0.152 4.188 4.340 -0.001 0.000 0.239 214 R C 2.245 178.410 176.300 -0.225 0.000 1.135 214 R CA 1.498 57.495 56.100 -0.171 0.000 0.967 214 R CB -0.489 29.763 30.300 -0.080 0.000 0.861 214 R HN 0.257 nan 8.270 nan 0.000 0.442 215 I N -0.320 119.987 120.570 -0.439 0.000 2.163 215 I HA -0.246 3.924 4.170 -0.001 0.000 0.240 215 I C 1.710 177.823 176.117 -0.008 0.000 1.081 215 I CA 0.972 61.876 61.300 -0.660 0.000 1.353 215 I CB -0.279 37.373 38.000 -0.580 0.000 1.054 215 I HN 0.046 nan 8.210 nan 0.000 0.407 216 F N 1.180 121.102 119.950 -0.046 0.000 2.154 216 F HA -0.232 4.295 4.527 -0.000 0.000 0.301 216 F C 2.674 178.422 175.800 -0.086 0.000 1.087 216 F CA 1.401 59.446 58.000 0.074 0.000 1.274 216 F CB -1.177 37.896 39.000 0.121 0.000 1.009 216 F HN 0.090 nan 8.300 nan 0.000 0.485 217 R N -0.409 119.935 120.500 -0.259 0.000 2.115 217 R HA -0.091 4.248 4.340 -0.001 0.000 0.226 217 R C 1.846 178.048 176.300 -0.162 0.000 1.100 217 R CA 1.698 57.458 56.100 -0.568 0.000 0.980 217 R CB -0.122 29.641 30.300 -0.894 0.000 0.875 217 R HN 0.172 nan 8.270 nan 0.000 0.445 218 T N 0.230 114.778 114.554 -0.011 0.000 2.983 218 T HA 0.101 4.451 4.350 -0.001 0.000 0.250 218 T C 1.469 176.253 174.700 0.140 0.000 1.037 218 T CA 0.593 62.736 62.100 0.072 0.000 1.142 218 T CB 0.184 69.177 68.868 0.207 0.000 0.876 218 T HN 0.139 nan 8.240 nan 0.000 0.455 219 L N 0.485 121.834 121.223 0.210 0.000 2.585 219 L HA 0.381 4.721 4.340 -0.001 0.000 0.226 219 L C 1.166 178.240 176.870 0.340 0.000 1.113 219 L CA -0.223 54.777 54.840 0.267 0.000 0.876 219 L CB -0.352 41.795 42.059 0.146 0.000 1.072 219 L HN 0.431 nan 8.230 nan 0.000 0.468 220 G N 0.372 109.353 108.800 0.302 0.000 2.705 220 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.686 220 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.686 220 G C -0.272 174.732 174.900 0.174 0.000 1.285 220 G CA -0.765 44.488 45.100 0.255 0.000 0.800 220 G HN -0.036 nan 8.290 nan 0.000 0.611 221 T N 4.650 119.198 114.554 -0.010 0.000 2.814 221 T HA 0.527 4.876 4.350 -0.001 0.000 0.297 221 T C -1.274 173.153 174.700 -0.455 0.000 0.956 221 T CA -0.013 61.809 62.100 -0.462 0.000 1.123 221 T CB 1.298 70.003 68.868 -0.272 0.000 0.902 221 T HN 0.667 nan 8.240 nan 0.000 0.528 222 P HA 0.334 nan 4.420 nan 0.000 0.274 222 P C -0.860 176.285 177.300 -0.259 0.000 1.237 222 P CA -0.393 62.423 63.100 -0.473 0.000 0.793 222 P CB 0.805 32.187 31.700 -0.529 0.000 0.977 223 D N -1.122 119.189 120.400 -0.147 0.000 2.837 223 D HA 0.178 4.817 4.640 -0.001 0.000 0.294 223 D C 0.708 176.952 176.300 -0.095 0.000 1.158 223 D CA -0.534 53.386 54.000 -0.133 0.000 1.073 223 D CB 0.120 40.877 40.800 -0.072 0.000 1.419 223 D HN 0.154 nan 8.370 nan 0.000 0.584 224 E N -0.615 119.530 120.200 -0.092 0.000 2.347 224 E HA -0.000 4.349 4.350 -0.001 0.000 0.196 224 E C 1.861 178.469 176.600 0.013 0.000 1.008 224 E CA 0.330 56.693 56.400 -0.062 0.000 0.852 224 E CB 0.177 29.831 29.700 -0.077 0.000 0.783 224 E HN 0.293 nan 8.360 nan 0.000 0.505 225 V N 0.733 120.659 119.914 0.020 0.000 2.255 225 V HA -0.196 3.924 4.120 -0.001 0.000 0.243 225 V C 2.479 178.626 176.094 0.089 0.000 1.038 225 V CA 1.246 63.573 62.300 0.045 0.000 1.008 225 V CB -0.450 31.392 31.823 0.031 0.000 0.645 225 V HN 0.061 nan 8.190 nan 0.000 0.449 226 V N -1.961 118.010 119.914 0.096 0.000 2.407 226 V HA -0.169 3.950 4.120 -0.001 0.000 0.248 226 V C 0.976 177.224 176.094 0.256 0.000 1.055 226 V CA 1.354 63.740 62.300 0.144 0.000 1.049 226 V CB -0.344 31.548 31.823 0.115 0.000 0.662 226 V HN 0.726 nan 8.190 nan 0.000 0.455 227 W N 2.701 124.001 121.300 0.000 0.000 2.162 227 W HA 0.439 5.099 4.660 -0.001 0.000 0.292 227 W C -3.009 173.492 176.519 -0.030 0.000 0.998 227 W CA -3.483 53.868 57.345 0.011 0.000 1.570 227 W CB 0.437 29.880 29.460 -0.028 0.000 1.644 227 W HN 0.088 nan 8.180 nan 0.000 0.360 228 P HA 0.134 nan 4.420 nan 0.000 0.258 228 P C 0.975 178.287 177.300 0.019 0.000 1.172 228 P CA 2.328 65.486 63.100 0.098 0.000 0.762 228 P CB 0.592 32.357 31.700 0.109 0.000 0.764 229 G N 2.019 110.740 108.800 -0.132 0.000 2.284 229 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.216 229 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.216 229 G C 0.910 175.530 174.900 -0.466 0.000 1.009 229 G CA 0.093 45.059 45.100 -0.225 0.000 0.625 229 G HN 0.336 nan 8.290 nan 0.000 0.501 230 V N 1.584 121.036 119.914 -0.770 0.000 2.317 230 V HA -0.218 3.901 4.120 -0.001 0.000 0.251 230 V C 3.040 178.599 176.094 -0.892 0.000 1.065 230 V CA 3.376 65.029 62.300 -1.077 0.000 1.049 230 V CB -1.921 29.233 31.823 -1.114 0.000 0.651 230 V HN 0.941 nan 8.190 nan 0.000 0.450 231 T N -0.631 113.448 114.554 -0.791 0.000 3.035 231 T HA -0.040 4.310 4.350 -0.001 0.000 0.268 231 T C 1.314 175.889 174.700 -0.208 0.000 1.109 231 T CA 0.990 62.629 62.100 -0.768 0.000 1.119 231 T CB -0.404 68.240 68.868 -0.374 0.000 0.900 231 T HN 0.698 nan 8.240 nan 0.000 0.503 232 S N 0.659 116.229 115.700 -0.218 0.000 2.481 232 S HA 0.514 4.984 4.470 -0.001 0.000 0.243 232 S C 0.013 174.554 174.600 -0.098 0.000 1.152 232 S CA -0.870 57.268 58.200 -0.103 0.000 1.168 232 S CB -0.609 62.540 63.200 -0.084 0.000 0.835 232 S HN 0.364 nan 8.310 nan 0.000 0.474 233 M N 1.738 121.280 119.600 -0.097 0.000 2.268 233 M HA 0.377 4.857 4.480 -0.001 0.000 0.344 233 M C -1.966 174.344 176.300 0.016 0.000 1.106 233 M CA -2.397 52.863 55.300 -0.067 0.000 1.010 233 M CB 1.768 34.281 32.600 -0.145 0.000 1.649 233 M HN -0.061 nan 8.290 nan 0.000 0.443 234 P HA -0.214 nan 4.420 nan 0.000 0.219 234 P C 0.139 177.455 177.300 0.027 0.000 1.153 234 P CA 1.622 64.725 63.100 0.004 0.000 0.865 234 P CB 0.183 31.875 31.700 -0.013 0.000 0.788 235 D N -4.160 116.280 120.400 0.065 0.000 2.398 235 D HA 0.046 4.686 4.640 -0.001 0.000 0.210 235 D C 0.273 176.682 176.300 0.181 0.000 1.094 235 D CA -0.250 53.807 54.000 0.096 0.000 0.839 235 D CB -0.478 40.378 40.800 0.093 0.000 0.963 235 D HN 0.226 nan 8.370 nan 0.000 0.506 236 Y N 1.803 122.127 120.300 0.039 0.000 2.411 236 Y HA 0.197 4.747 4.550 -0.001 0.000 0.333 236 Y C -0.004 175.702 175.900 -0.324 0.000 1.186 236 Y CA 0.104 58.199 58.100 -0.008 0.000 1.381 236 Y CB 0.498 38.941 38.460 -0.029 0.000 1.273 236 Y HN -0.374 nan 8.280 nan 0.000 0.546 237 K N 6.923 126.242 120.400 -1.802 0.000 2.378 237 K HA 0.295 4.615 4.320 -0.001 0.000 0.252 237 K C -2.269 173.439 176.600 -1.487 0.000 0.931 237 K CA -1.873 53.572 56.287 -1.403 0.000 0.794 237 K CB 1.980 33.785 32.500 -1.159 0.000 1.181 237 K HN 0.329 nan 8.250 nan 0.000 0.425 238 P HA -0.161 nan 4.420 nan 0.000 0.229 238 P C 0.455 177.559 177.300 -0.326 0.000 1.150 238 P CA 0.977 63.841 63.100 -0.393 0.000 0.765 238 P CB 0.206 31.794 31.700 -0.185 0.000 0.783 239 S N -2.873 112.586 115.700 -0.403 0.000 2.556 239 S HA 0.094 4.563 4.470 -0.001 0.000 0.216 239 S C 0.553 175.118 174.600 -0.058 0.000 0.970 239 S CA -0.410 57.671 58.200 -0.200 0.000 0.912 239 S CB -0.827 62.279 63.200 -0.156 0.000 0.790 239 S HN -0.170 nan 8.310 nan 0.000 0.504 240 F N 3.944 123.823 119.950 -0.118 0.000 2.608 240 F HA 0.349 4.875 4.527 -0.001 0.000 0.380 240 F C -2.086 173.571 175.800 -0.239 0.000 1.083 240 F CA -2.627 55.345 58.000 -0.046 0.000 1.266 240 F CB -0.658 38.392 39.000 0.083 0.000 1.076 240 F HN 0.059 nan 8.300 nan 0.000 0.574 241 P HA 0.007 nan 4.420 nan 0.000 0.266 241 P C -0.792 176.115 177.300 -0.656 0.000 1.195 241 P CA -0.079 62.597 63.100 -0.706 0.000 0.768 241 P CB 0.424 31.214 31.700 -1.517 0.000 0.838 242 K N 3.162 123.260 120.400 -0.504 0.000 2.231 242 K HA 0.204 4.523 4.320 -0.001 0.000 0.275 242 K C -0.322 176.105 176.600 -0.288 0.000 1.105 242 K CA -0.121 55.990 56.287 -0.294 0.000 0.931 242 K CB 0.120 32.522 32.500 -0.164 0.000 1.296 242 K HN 0.436 nan 8.250 nan 0.000 0.446 243 W N 1.302 122.559 121.300 -0.071 0.000 2.298 243 W HA 0.542 5.201 4.660 -0.001 0.000 0.358 243 W C 0.371 176.882 176.519 -0.013 0.000 1.241 243 W CA -1.144 56.182 57.345 -0.032 0.000 1.385 243 W CB 0.958 30.413 29.460 -0.008 0.000 1.225 243 W HN 0.361 nan 8.180 nan 0.000 0.654 244 A N 1.302 124.286 122.820 0.274 0.000 2.312 244 A HA 0.463 4.782 4.320 -0.001 0.000 0.328 244 A C 0.081 177.762 177.584 0.162 0.000 1.158 244 A CA -0.862 51.272 52.037 0.163 0.000 0.821 244 A CB 0.625 19.697 19.000 0.119 0.000 1.170 244 A HN 0.642 nan 8.150 nan 0.000 0.490 245 R N 2.473 123.057 120.500 0.140 0.000 2.540 245 R HA 0.018 4.357 4.340 -0.001 0.000 0.317 245 R C -0.089 176.290 176.300 0.131 0.000 1.233 245 R CA 0.170 56.360 56.100 0.151 0.000 1.003 245 R CB -0.488 29.894 30.300 0.136 0.000 1.034 245 R HN 0.815 nan 8.270 nan 0.000 0.483 246 Q N 2.278 122.150 119.800 0.121 0.000 2.342 246 Q HA -0.175 4.165 4.340 -0.001 0.000 0.330 246 Q C -0.421 175.658 176.000 0.131 0.000 1.117 246 Q CA 0.851 56.708 55.803 0.090 0.000 1.010 246 Q CB 0.470 29.232 28.738 0.039 0.000 1.204 246 Q HN 0.579 nan 8.270 nan 0.000 0.400 247 D N 0.978 121.435 120.400 0.097 0.000 2.425 247 D HA -0.050 4.589 4.640 -0.001 0.000 0.247 247 D C 0.083 176.477 176.300 0.156 0.000 1.147 247 D CA 0.160 54.233 54.000 0.122 0.000 0.879 247 D CB 0.436 41.275 40.800 0.065 0.000 1.179 247 D HN 0.357 nan 8.370 nan 0.000 0.456 248 F N 1.882 121.802 119.950 -0.050 0.000 2.269 248 F HA -0.129 4.397 4.527 -0.001 0.000 0.301 248 F C 2.567 178.312 175.800 -0.091 0.000 1.082 248 F CA 0.738 58.689 58.000 -0.082 0.000 1.360 248 F CB -0.442 38.502 39.000 -0.094 0.000 1.041 248 F HN 0.373 nan 8.300 nan 0.000 0.512 249 S N -0.316 115.439 115.700 0.091 0.000 2.440 249 S HA -0.223 4.247 4.470 -0.001 0.000 0.240 249 S C 1.864 176.441 174.600 -0.038 0.000 1.014 249 S CA 1.351 59.558 58.200 0.012 0.000 0.980 249 S CB -0.252 62.960 63.200 0.019 0.000 0.775 249 S HN 0.440 nan 8.310 nan 0.000 0.499 250 K N 0.397 120.769 120.400 -0.046 0.000 2.168 250 K HA 0.136 4.455 4.320 -0.001 0.000 0.201 250 K C 2.037 178.556 176.600 -0.134 0.000 1.049 250 K CA 0.541 56.785 56.287 -0.071 0.000 0.974 250 K CB -0.227 32.247 32.500 -0.044 0.000 0.792 250 K HN 0.114 nan 8.250 nan 0.000 0.463 251 V N 1.716 121.508 119.914 -0.203 0.000 2.255 251 V HA -0.157 3.963 4.120 -0.001 0.000 0.247 251 V C 1.365 177.259 176.094 -0.334 0.000 1.051 251 V CA 1.558 63.660 62.300 -0.330 0.000 1.018 251 V CB -0.420 31.059 31.823 -0.574 0.000 0.641 251 V HN 0.247 nan 8.190 nan 0.000 0.445 252 V N -3.233 116.492 119.914 -0.316 0.000 2.271 252 V HA 0.428 4.547 4.120 -0.001 0.000 0.259 252 V C -1.777 174.211 176.094 -0.176 0.000 1.030 252 V CA -1.594 60.538 62.300 -0.280 0.000 0.957 252 V CB 0.428 32.024 31.823 -0.378 0.000 1.186 252 V HN 0.219 nan 8.190 nan 0.000 0.471 253 P HA -0.051 nan 4.420 nan 0.000 0.215 253 P C -1.327 175.932 177.300 -0.069 0.000 1.163 253 P CA 2.030 65.078 63.100 -0.087 0.000 0.894 253 P CB -1.050 30.603 31.700 -0.078 0.000 0.791 254 P HA -0.006 nan 4.420 nan 0.000 0.236 254 P C -0.012 177.275 177.300 -0.021 0.000 1.172 254 P CA 0.606 63.681 63.100 -0.041 0.000 0.759 254 P CB -0.171 31.504 31.700 -0.041 0.000 0.843 255 L N 0.833 122.032 121.223 -0.040 0.000 2.334 255 L HA 0.306 4.645 4.340 -0.001 0.000 0.275 255 L C 0.427 177.310 176.870 0.022 0.000 1.036 255 L CA -1.050 53.782 54.840 -0.013 0.000 0.807 255 L CB 0.955 42.947 42.059 -0.111 0.000 1.231 255 L HN -0.141 nan 8.230 nan 0.000 0.438 256 D N 1.032 121.482 120.400 0.084 0.000 2.414 256 D HA 0.079 4.719 4.640 -0.001 0.000 0.259 256 D C 0.451 176.796 176.300 0.076 0.000 1.269 256 D CA -0.097 53.955 54.000 0.087 0.000 1.028 256 D CB 0.502 41.375 40.800 0.122 0.000 1.093 256 D HN 0.490 nan 8.370 nan 0.000 0.545 257 E N -1.035 119.209 120.200 0.073 0.000 2.418 257 E HA -0.019 4.330 4.350 -0.001 0.000 0.197 257 E C 0.546 177.191 176.600 0.075 0.000 1.026 257 E CA 0.765 57.198 56.400 0.055 0.000 0.862 257 E CB -0.024 29.701 29.700 0.042 0.000 0.799 257 E HN 0.367 nan 8.360 nan 0.000 0.518 258 D N -0.724 119.757 120.400 0.135 0.000 2.369 258 D HA 0.068 4.708 4.640 -0.001 0.000 0.231 258 D C 2.046 178.394 176.300 0.081 0.000 0.967 258 D CA 1.097 55.233 54.000 0.227 0.000 0.905 258 D CB -0.532 40.466 40.800 0.330 0.000 1.044 258 D HN 0.218 nan 8.370 nan 0.000 0.487 259 G N 1.389 110.120 108.800 -0.115 0.000 2.606 259 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.221 259 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.221 259 G C 1.699 176.417 174.900 -0.303 0.000 1.152 259 G CA 0.889 45.599 45.100 -0.650 0.000 0.765 259 G HN 0.230 nan 8.290 nan 0.000 0.595 260 R N -0.137 120.294 120.500 -0.116 0.000 2.115 260 R HA 0.007 4.347 4.340 -0.001 0.000 0.230 260 R C 2.952 179.220 176.300 -0.054 0.000 1.111 260 R CA 1.234 57.327 56.100 -0.010 0.000 0.976 260 R CB -0.344 29.986 30.300 0.051 0.000 0.870 260 R HN 0.453 nan 8.270 nan 0.000 0.445 261 S N 0.835 116.506 115.700 -0.048 0.000 2.371 261 S HA -0.089 4.380 4.470 -0.001 0.000 0.224 261 S C 1.883 176.452 174.600 -0.053 0.000 1.029 261 S CA 0.720 58.907 58.200 -0.021 0.000 0.978 261 S CB -0.053 63.217 63.200 0.117 0.000 0.833 261 S HN 0.217 nan 8.310 nan 0.000 0.466 262 L N 1.548 122.633 121.223 -0.230 0.000 2.027 262 L HA 0.145 4.484 4.340 -0.001 0.000 0.206 262 L C 2.180 178.967 176.870 -0.139 0.000 1.074 262 L CA 1.754 56.331 54.840 -0.437 0.000 0.745 262 L CB -1.047 40.477 42.059 -0.892 0.000 0.898 262 L HN 0.442 nan 8.230 nan 0.000 0.433 263 L N -0.296 120.892 121.223 -0.059 0.000 2.043 263 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 263 L C 2.682 179.597 176.870 0.076 0.000 1.075 263 L CA 2.367 57.240 54.840 0.054 0.000 0.752 263 L CB -1.037 40.978 42.059 -0.073 0.000 0.891 263 L HN 0.638 nan 8.230 nan 0.000 0.432 264 S N -1.965 113.720 115.700 -0.025 0.000 2.436 264 S HA -0.151 4.319 4.470 -0.001 0.000 0.228 264 S C 1.828 176.383 174.600 -0.074 0.000 1.014 264 S CA 0.731 58.801 58.200 -0.216 0.000 0.950 264 S CB -0.493 62.166 63.200 -0.903 0.000 0.784 264 S HN 0.691 nan 8.310 nan 0.000 0.504 265 Q N 0.277 120.066 119.800 -0.018 0.000 2.167 265 Q HA 0.125 4.465 4.340 -0.001 0.000 0.202 265 Q C 2.046 178.084 176.000 0.064 0.000 0.970 265 Q CA 1.333 57.173 55.803 0.061 0.000 0.855 265 Q CB -0.317 28.450 28.738 0.048 0.000 0.911 265 Q HN 0.631 nan 8.270 nan 0.000 0.438 266 M N -0.085 119.533 119.600 0.030 0.000 2.492 266 M HA -0.032 4.448 4.480 -0.001 0.000 0.262 266 M C 0.919 177.207 176.300 -0.020 0.000 1.090 266 M CA 0.955 56.272 55.300 0.030 0.000 1.110 266 M CB 0.400 33.016 32.600 0.026 0.000 1.407 266 M HN 0.106 nan 8.290 nan 0.000 0.470 267 L N -1.363 119.817 121.223 -0.071 0.000 2.965 267 L HA 0.224 4.564 4.340 -0.001 0.000 0.254 267 L C 0.390 177.254 176.870 -0.010 0.000 1.220 267 L CA -0.470 54.246 54.840 -0.207 0.000 1.023 267 L CB -0.533 41.288 42.059 -0.396 0.000 1.355 267 L HN 0.174 nan 8.230 nan 0.000 0.545 268 H N -0.134 118.922 119.070 -0.023 0.000 3.064 268 H HA -0.103 4.453 4.556 -0.001 0.000 0.329 268 H C 0.561 175.872 175.328 -0.028 0.000 1.020 268 H CA 1.042 57.075 56.048 -0.026 0.000 1.402 268 H CB 0.895 30.647 29.762 -0.018 0.000 1.379 268 H HN 0.134 nan 8.280 nan 0.000 0.594 269 Y N 1.046 121.291 120.300 -0.092 0.000 2.224 269 Y HA -0.176 4.373 4.550 -0.001 0.000 0.289 269 Y C 1.378 176.689 175.900 -0.982 0.000 1.146 269 Y CA 1.306 59.168 58.100 -0.397 0.000 1.182 269 Y CB 0.099 38.384 38.460 -0.290 0.000 0.983 269 Y HN 0.564 nan 8.280 nan 0.000 0.524 270 D N -0.039 120.097 120.400 -0.441 0.000 2.313 270 D HA 0.102 4.742 4.640 -0.001 0.000 0.239 270 D C -2.073 174.093 176.300 -0.224 0.000 1.142 270 D CA -2.432 51.212 54.000 -0.593 0.000 0.847 270 D CB 1.552 42.285 40.800 -0.112 0.000 1.082 270 D HN -0.016 nan 8.370 nan 0.000 0.480 271 P HA -0.085 nan 4.420 nan 0.000 0.218 271 P C 0.935 178.228 177.300 -0.010 0.000 1.149 271 P CA 0.687 63.761 63.100 -0.044 0.000 0.817 271 P CB 0.337 32.051 31.700 0.024 0.000 0.785 272 N N -0.567 118.136 118.700 0.006 0.000 2.364 272 N HA -0.103 4.637 4.740 -0.001 0.000 0.183 272 N C 1.180 176.673 175.510 -0.029 0.000 1.022 272 N CA 1.023 54.078 53.050 0.008 0.000 0.883 272 N CB -0.124 38.388 38.487 0.041 0.000 0.965 272 N HN 0.194 nan 8.380 nan 0.000 0.438 273 K N 0.281 120.638 120.400 -0.071 0.000 2.373 273 K HA 0.116 4.435 4.320 -0.001 0.000 0.200 273 K C 0.574 177.037 176.600 -0.228 0.000 1.054 273 K CA -0.225 55.946 56.287 -0.194 0.000 1.065 273 K CB 0.878 33.156 32.500 -0.370 0.000 0.886 273 K HN 0.102 nan 8.250 nan 0.000 0.546 274 R N 1.752 122.204 120.500 -0.080 0.000 2.570 274 R HA 0.130 4.469 4.340 -0.001 0.000 0.277 274 R C 0.066 176.370 176.300 0.006 0.000 1.039 274 R CA -0.053 56.052 56.100 0.007 0.000 1.065 274 R CB 0.264 30.616 30.300 0.087 0.000 0.964 274 R HN 0.061 nan 8.270 nan 0.000 0.428 275 I N 3.365 123.951 120.570 0.028 0.000 2.692 275 I HA -0.053 4.117 4.170 -0.001 0.000 0.284 275 I C 0.445 176.607 176.117 0.074 0.000 1.159 275 I CA 0.398 61.725 61.300 0.045 0.000 1.423 275 I CB 0.876 38.916 38.000 0.067 0.000 1.380 275 I HN 0.832 nan 8.210 nan 0.000 0.580 276 S N 5.755 121.502 115.700 0.079 0.000 2.681 276 S HA 0.432 4.902 4.470 -0.001 0.000 0.270 276 S C 0.929 175.602 174.600 0.122 0.000 1.209 276 S CA -0.120 58.142 58.200 0.104 0.000 0.988 276 S CB 1.650 64.905 63.200 0.093 0.000 1.006 276 S HN 0.769 nan 8.310 nan 0.000 0.558 277 A N 0.905 123.813 122.820 0.147 0.000 1.929 277 A HA 0.045 4.365 4.320 -0.001 0.000 0.216 277 A C 2.193 179.825 177.584 0.079 0.000 1.176 277 A CA 1.034 53.130 52.037 0.099 0.000 0.628 277 A CB -0.847 18.186 19.000 0.056 0.000 0.816 277 A HN 0.877 nan 8.150 nan 0.000 0.444 278 K N -0.255 120.198 120.400 0.089 0.000 2.015 278 K HA -0.233 4.087 4.320 -0.001 0.000 0.216 278 K C 2.315 178.977 176.600 0.103 0.000 1.052 278 K CA 1.593 57.929 56.287 0.082 0.000 0.937 278 K CB -0.383 32.165 32.500 0.081 0.000 0.719 278 K HN 0.443 nan 8.250 nan 0.000 0.446 279 A N 1.072 123.958 122.820 0.110 0.000 1.902 279 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 279 A C 2.312 180.009 177.584 0.187 0.000 1.181 279 A CA 1.916 54.030 52.037 0.128 0.000 0.623 279 A CB -0.663 18.400 19.000 0.104 0.000 0.818 279 A HN 0.419 nan 8.150 nan 0.000 0.443 280 A N -0.309 122.628 122.820 0.195 0.000 1.978 280 A HA -0.079 4.240 4.320 -0.001 0.000 0.220 280 A C 2.111 179.954 177.584 0.432 0.000 1.170 280 A CA 1.518 53.726 52.037 0.284 0.000 0.636 280 A CB -0.583 18.549 19.000 0.221 0.000 0.810 280 A HN 0.498 nan 8.150 nan 0.000 0.448 281 L N -1.066 120.322 121.223 0.275 0.000 2.141 281 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 281 L C 2.841 179.957 176.870 0.410 0.000 1.094 281 L CA 0.854 55.857 54.840 0.272 0.000 0.763 281 L CB -0.394 41.707 42.059 0.070 0.000 0.908 281 L HN 0.423 nan 8.230 nan 0.000 0.437 282 A N -1.878 121.128 122.820 0.311 0.000 2.239 282 A HA -0.140 4.179 4.320 -0.001 0.000 0.209 282 A C 1.017 178.781 177.584 0.299 0.000 1.171 282 A CA 0.248 52.442 52.037 0.262 0.000 0.768 282 A CB -0.829 18.272 19.000 0.168 0.000 0.790 282 A HN 0.335 nan 8.150 nan 0.000 0.478 283 H N 0.395 119.655 119.070 0.316 0.000 2.848 283 H HA 0.117 4.673 4.556 -0.001 0.000 0.317 283 H C -1.683 173.741 175.328 0.160 0.000 1.046 283 H CA -1.545 54.630 56.048 0.212 0.000 1.470 283 H CB 1.133 30.999 29.762 0.175 0.000 1.483 283 H HN 0.016 nan 8.280 nan 0.000 0.548 284 P HA -0.243 nan 4.420 nan 0.000 0.219 284 P C 1.352 178.727 177.300 0.125 0.000 1.149 284 P CA 1.139 64.220 63.100 -0.030 0.000 0.835 284 P CB -0.255 31.334 31.700 -0.184 0.000 0.778 285 F N -1.031 119.035 119.950 0.193 0.000 2.269 285 F HA -0.113 4.414 4.527 -0.001 0.000 0.301 285 F C 1.457 177.085 175.800 -0.286 0.000 1.082 285 F CA 1.173 59.109 58.000 -0.108 0.000 1.360 285 F CB -0.545 38.241 39.000 -0.356 0.000 1.041 285 F HN -0.203 nan 8.300 nan 0.000 0.512 286 F N -0.026 119.967 119.950 0.072 0.000 2.732 286 F HA 0.116 4.643 4.527 -0.001 0.000 0.303 286 F C 2.084 177.723 175.800 -0.270 0.000 1.110 286 F CA 0.068 57.950 58.000 -0.196 0.000 1.355 286 F CB -0.947 37.982 39.000 -0.118 0.000 1.081 286 F HN -0.022 nan 8.300 nan 0.000 0.565 287 Q N 0.929 120.691 119.800 -0.064 0.000 2.084 287 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 287 Q C 1.189 177.124 176.000 -0.108 0.000 0.978 287 Q CA 1.777 57.542 55.803 -0.062 0.000 0.844 287 Q CB -0.113 28.598 28.738 -0.046 0.000 0.898 287 Q HN 0.397 nan 8.270 nan 0.000 0.426 288 D N -0.919 119.389 120.400 -0.154 0.000 2.525 288 D HA 0.038 4.678 4.640 -0.001 0.000 0.229 288 D C -0.240 175.955 176.300 -0.176 0.000 1.202 288 D CA -0.213 53.699 54.000 -0.146 0.000 0.828 288 D CB -0.155 40.565 40.800 -0.133 0.000 1.008 288 D HN 0.048 nan 8.370 nan 0.000 0.493 289 V N 1.717 121.498 119.914 -0.221 0.000 2.637 289 V HA 0.301 4.421 4.120 -0.001 0.000 0.296 289 V C 0.443 176.434 176.094 -0.172 0.000 1.046 289 V CA 0.476 62.634 62.300 -0.236 0.000 1.066 289 V CB 0.939 32.517 31.823 -0.409 0.000 0.968 289 V HN 0.535 nan 8.190 nan 0.000 0.483 290 T N 3.254 117.740 114.554 -0.113 0.000 2.718 290 T HA 0.489 4.839 4.350 -0.001 0.000 0.267 290 T C -0.268 174.412 174.700 -0.032 0.000 0.957 290 T CA -0.777 61.282 62.100 -0.068 0.000 1.025 290 T CB 1.424 70.258 68.868 -0.056 0.000 1.355 290 T HN 0.579 nan 8.240 nan 0.000 0.572 291 K N 2.254 122.646 120.400 -0.014 0.000 2.800 291 K HA 0.362 4.682 4.320 -0.001 0.000 0.185 291 K C -2.456 174.143 176.600 -0.003 0.000 1.082 291 K CA -1.857 54.436 56.287 0.009 0.000 0.978 291 K CB 0.319 32.837 32.500 0.030 0.000 1.364 291 K HN 0.466 nan 8.250 nan 0.000 0.592 292 P HA 0.042 nan 4.420 nan 0.000 0.274 292 P C -0.448 176.844 177.300 -0.013 0.000 1.237 292 P CA -0.564 62.521 63.100 -0.025 0.000 0.793 292 P CB 1.188 32.865 31.700 -0.040 0.000 0.977 293 V N -0.408 119.506 119.914 -0.000 0.000 2.472 293 V HA 0.562 4.681 4.120 -0.001 0.000 0.290 293 V C -2.359 173.758 176.094 0.038 0.000 1.037 293 V CA -2.256 60.054 62.300 0.017 0.000 0.908 293 V CB 0.809 32.635 31.823 0.005 0.000 0.985 293 V HN 0.466 nan 8.190 nan 0.000 0.454 294 P HA 0.142 nan 4.420 nan 0.000 0.272 294 P C -0.763 176.649 177.300 0.187 0.000 1.223 294 P CA 0.002 63.189 63.100 0.144 0.000 0.784 294 P CB 0.297 31.930 31.700 -0.112 0.000 0.923 295 H N 2.358 121.549 119.070 0.203 0.000 3.067 295 H HA 0.273 4.829 4.556 -0.001 0.000 0.265 295 H C -0.294 175.174 175.328 0.234 0.000 1.234 295 H CA -0.088 56.063 56.048 0.171 0.000 1.452 295 H CB -0.607 29.243 29.762 0.148 0.000 1.527 295 H HN 0.157 nan 8.280 nan 0.000 0.486 296 L N 0.000 121.466 121.223 0.405 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 296 L CA 0.000 55.003 54.840 0.271 0.000 0.813 296 L CB 0.000 42.156 42.059 0.161 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502