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 2c5v_1_C 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.517 32.600 -0.139 0.000 1.302 2 E N -0.293 119.898 120.200 -0.015 0.000 2.511 2 E HA 0.193 4.542 4.350 -0.001 0.000 0.196 2 E C 0.993 177.532 176.600 -0.100 0.000 1.066 2 E CA 0.702 57.074 56.400 -0.045 0.000 0.871 2 E CB -0.446 29.230 29.700 -0.039 0.000 0.863 2 E HN 0.433 nan 8.360 nan 0.000 0.520 3 N N -0.503 118.096 118.700 -0.169 0.000 2.282 3 N HA 0.138 4.878 4.740 -0.001 0.000 0.185 3 N C -0.898 174.238 175.510 -0.624 0.000 1.099 3 N CA 0.031 52.850 53.050 -0.385 0.000 0.878 3 N CB 0.365 38.555 38.487 -0.496 0.000 0.993 3 N HN 0.051 nan 8.380 nan 0.000 0.481 4 F N 0.589 120.476 119.950 -0.105 0.000 2.422 4 F HA 0.420 4.946 4.527 -0.001 0.000 0.333 4 F C 0.584 176.322 175.800 -0.104 0.000 1.095 4 F CA -1.018 56.919 58.000 -0.105 0.000 1.038 4 F CB 1.404 40.325 39.000 -0.131 0.000 1.156 4 F HN -0.222 nan 8.300 nan 0.000 0.483 5 Q N 3.622 123.443 119.800 0.034 0.000 2.347 5 Q HA 0.277 4.617 4.340 -0.001 0.000 0.262 5 Q C -0.990 175.016 176.000 0.010 0.000 0.980 5 Q CA -0.631 55.171 55.803 -0.002 0.000 0.867 5 Q CB 0.915 29.635 28.738 -0.030 0.000 1.242 5 Q HN 0.437 nan 8.270 nan 0.000 0.453 6 K N 3.169 123.552 120.400 -0.029 0.000 2.447 6 K HA 0.012 4.331 4.320 -0.001 0.000 0.281 6 K C 0.018 176.608 176.600 -0.016 0.000 1.031 6 K CA -0.070 56.184 56.287 -0.055 0.000 1.019 6 K CB 0.958 33.339 32.500 -0.198 0.000 0.918 6 K HN 0.521 nan 8.250 nan 0.000 0.476 7 V N 2.519 122.446 119.914 0.022 0.000 2.502 7 V HA -0.087 4.033 4.120 -0.001 0.000 0.234 7 V C 0.510 176.648 176.094 0.074 0.000 1.072 7 V CA 1.124 63.434 62.300 0.017 0.000 1.094 7 V CB 0.030 31.832 31.823 -0.034 0.000 0.761 7 V HN 0.928 nan 8.190 nan 0.000 0.489 8 E N -0.420 119.864 120.200 0.140 0.000 2.390 8 E HA 0.355 4.705 4.350 -0.001 0.000 0.277 8 E C -1.052 175.712 176.600 0.274 0.000 0.939 8 E CA -0.930 55.586 56.400 0.192 0.000 0.769 8 E CB 1.849 31.600 29.700 0.085 0.000 1.251 8 E HN -0.033 nan 8.360 nan 0.000 0.450 9 K N 2.832 123.332 120.400 0.166 0.000 2.368 9 K HA 0.132 4.452 4.320 -0.001 0.000 0.282 9 K C 0.580 177.079 176.600 -0.169 0.000 1.035 9 K CA -0.154 55.916 56.287 -0.361 0.000 0.973 9 K CB 0.539 32.860 32.500 -0.298 0.000 0.957 9 K HN 0.772 nan 8.250 nan 0.000 0.474 10 I N 0.582 121.041 120.570 -0.184 0.000 4.009 10 I HA 0.364 4.533 4.170 -0.001 0.000 0.331 10 I C 0.297 176.375 176.117 -0.065 0.000 1.462 10 I CA -0.342 60.931 61.300 -0.045 0.000 1.117 10 I CB 0.280 38.322 38.000 0.069 0.000 1.091 10 I HN 0.656 nan 8.210 nan 0.000 0.410 11 G N 1.339 110.063 108.800 -0.126 0.000 2.326 11 G HA2 0.075 4.035 3.960 -0.001 0.000 0.413 11 G HA3 0.075 4.035 3.960 -0.001 0.000 0.413 11 G C -1.759 173.081 174.900 -0.099 0.000 1.444 11 G CA -0.818 44.228 45.100 -0.090 0.000 1.002 11 G HN 0.280 nan 8.290 nan 0.000 0.649 12 E N -1.279 118.884 120.200 -0.062 0.000 2.243 12 E HA 0.816 5.165 4.350 -0.001 0.000 0.260 12 E C 0.583 177.167 176.600 -0.026 0.000 0.985 12 E CA 0.497 56.877 56.400 -0.034 0.000 0.858 12 E CB 1.918 31.604 29.700 -0.023 0.000 1.210 12 E HN 1.294 nan 8.360 nan 0.000 0.411 13 G N -0.864 107.933 108.800 -0.004 0.000 2.559 13 G HA2 0.321 4.280 3.960 -0.001 0.000 0.291 13 G HA3 0.321 4.280 3.960 -0.001 0.000 0.291 13 G C 0.227 175.087 174.900 -0.065 0.000 1.424 13 G CA -0.108 44.977 45.100 -0.025 0.000 0.786 13 G HN 0.559 nan 8.290 nan 0.000 0.485 14 T N -0.193 114.231 114.554 -0.217 0.000 1.872 14 T HA -0.399 3.950 4.350 -0.001 0.000 0.113 14 T C 1.757 176.281 174.700 -0.293 0.000 2.011 14 T CA 2.592 64.441 62.100 -0.419 0.000 0.980 14 T CB -1.483 66.876 68.868 -0.850 0.000 0.858 14 T HN 1.084 nan 8.240 nan 0.000 0.372 15 Y N 2.244 122.558 120.300 0.024 0.000 1.473 15 Y HA 0.038 4.587 4.550 -0.001 0.000 0.126 15 Y C 2.079 177.989 175.900 0.017 0.000 0.779 15 Y CA 1.203 59.317 58.100 0.023 0.000 0.616 15 Y CB -1.670 36.808 38.460 0.030 0.000 0.626 15 Y HN 0.950 nan 8.280 nan 0.000 0.706 16 G N -1.594 107.387 108.800 0.302 0.000 2.846 16 G HA2 0.434 4.394 3.960 -0.001 0.000 0.299 16 G HA3 0.434 4.394 3.960 -0.001 0.000 0.299 16 G C -1.534 173.449 174.900 0.138 0.000 1.242 16 G CA -0.267 44.927 45.100 0.156 0.000 0.800 16 G HN 0.407 nan 8.290 nan 0.000 0.538 17 V N -0.057 119.916 119.914 0.098 0.000 2.740 17 V HA 0.458 4.577 4.120 -0.001 0.000 0.303 17 V C -0.080 176.018 176.094 0.007 0.000 1.054 17 V CA -0.091 62.217 62.300 0.012 0.000 1.106 17 V CB 1.169 33.005 31.823 0.020 0.000 0.957 17 V HN 0.469 nan 8.190 nan 0.000 0.486 18 V N 7.322 127.158 119.914 -0.131 0.000 2.459 18 V HA 0.467 4.586 4.120 -0.001 0.000 0.295 18 V C -0.919 174.990 176.094 -0.308 0.000 1.029 18 V CA -0.602 61.659 62.300 -0.065 0.000 0.874 18 V CB 1.502 33.324 31.823 -0.001 0.000 0.985 18 V HN 0.795 nan 8.190 nan 0.000 0.438 19 Y N 2.302 122.668 120.300 0.110 0.000 2.377 19 Y HA 0.455 5.005 4.550 -0.001 0.000 0.339 19 Y C 0.455 176.410 175.900 0.093 0.000 1.011 19 Y CA -0.900 57.252 58.100 0.087 0.000 1.093 19 Y CB 1.549 40.048 38.460 0.066 0.000 1.201 19 Y HN 0.529 nan 8.280 nan 0.000 0.455 20 K N 2.180 122.685 120.400 0.175 0.000 2.511 20 K HA 0.424 4.744 4.320 -0.001 0.000 0.280 20 K C -0.780 175.843 176.600 0.038 0.000 1.008 20 K CA 0.441 56.720 56.287 -0.014 0.000 1.050 20 K CB 0.068 32.474 32.500 -0.155 0.000 0.889 20 K HN 0.812 nan 8.250 nan 0.000 0.484 21 A N 4.080 126.885 122.820 -0.024 0.000 2.612 21 A HA 0.591 4.910 4.320 -0.001 0.000 0.293 21 A C -1.612 176.002 177.584 0.049 0.000 1.075 21 A CA -1.124 50.936 52.037 0.038 0.000 0.680 21 A CB 1.239 20.298 19.000 0.098 0.000 1.279 21 A HN 0.835 nan 8.150 nan 0.000 0.411 22 R N 1.419 121.964 120.500 0.074 0.000 2.621 22 R HA 0.531 4.870 4.340 -0.001 0.000 0.292 22 R C -0.837 175.480 176.300 0.029 0.000 0.969 22 R CA -0.873 55.257 56.100 0.049 0.000 0.887 22 R CB 1.433 31.717 30.300 -0.028 0.000 1.180 22 R HN 0.582 nan 8.270 nan 0.000 0.450 23 N N 2.571 121.268 118.700 -0.006 0.000 2.438 23 N HA -0.019 4.721 4.740 -0.001 0.000 0.267 23 N C 0.056 175.442 175.510 -0.206 0.000 1.222 23 N CA 0.177 53.069 53.050 -0.262 0.000 0.930 23 N CB 0.943 39.339 38.487 -0.152 0.000 1.083 23 N HN 0.624 nan 8.380 nan 0.000 0.476 24 K N 3.267 123.514 120.400 -0.256 0.000 2.439 24 K HA -0.002 4.318 4.320 -0.001 0.000 0.197 24 K C 1.211 177.730 176.600 -0.136 0.000 1.041 24 K CA 0.702 56.893 56.287 -0.160 0.000 0.970 24 K CB 0.445 32.853 32.500 -0.152 0.000 0.773 24 K HN 0.564 nan 8.250 nan 0.000 0.479 25 L N -0.433 120.693 121.223 -0.161 0.000 2.425 25 L HA -0.001 4.338 4.340 -0.001 0.000 0.215 25 L C 2.136 178.954 176.870 -0.087 0.000 1.065 25 L CA 0.883 55.652 54.840 -0.119 0.000 0.842 25 L CB 0.246 42.224 42.059 -0.134 0.000 1.033 25 L HN 0.171 nan 8.230 nan 0.000 0.474 26 T N -4.758 109.742 114.554 -0.090 0.000 3.040 26 T HA 0.247 4.597 4.350 -0.001 0.000 0.266 26 T C 1.440 176.119 174.700 -0.035 0.000 1.005 26 T CA 0.535 62.604 62.100 -0.052 0.000 0.906 26 T CB 0.939 69.784 68.868 -0.038 0.000 1.082 26 T HN 0.342 nan 8.240 nan 0.000 0.531 27 G N 1.770 110.542 108.800 -0.046 0.000 2.189 27 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.267 27 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.267 27 G C -0.088 174.808 174.900 -0.007 0.000 0.975 27 G CA 0.538 45.621 45.100 -0.029 0.000 0.644 27 G HN 0.945 nan 8.290 nan 0.000 0.537 28 E N 0.369 120.574 120.200 0.009 0.000 2.376 28 E HA 0.398 4.747 4.350 -0.001 0.000 0.266 28 E C 0.027 176.669 176.600 0.070 0.000 1.009 28 E CA -0.460 55.969 56.400 0.048 0.000 0.902 28 E CB 0.721 30.462 29.700 0.067 0.000 0.972 28 E HN 0.113 nan 8.360 nan 0.000 0.439 29 V N 5.833 125.785 119.914 0.065 0.000 2.481 29 V HA 0.368 4.488 4.120 -0.001 0.000 0.286 29 V C 0.218 176.381 176.094 0.115 0.000 1.042 29 V CA -0.234 62.075 62.300 0.015 0.000 0.928 29 V CB 1.257 33.018 31.823 -0.103 0.000 0.986 29 V HN 0.629 nan 8.190 nan 0.000 0.462 30 V N 2.154 122.128 119.914 0.101 0.000 3.103 30 V HA 1.037 5.156 4.120 -0.001 0.000 0.311 30 V C -0.510 175.729 176.094 0.242 0.000 1.322 30 V CA -0.870 61.555 62.300 0.208 0.000 1.063 30 V CB 2.067 33.971 31.823 0.136 0.000 1.090 30 V HN 1.089 nan 8.190 nan 0.000 0.462 31 A N 1.632 124.624 122.820 0.286 0.000 2.409 31 A HA 0.792 5.112 4.320 -0.001 0.000 0.300 31 A C -0.820 176.931 177.584 0.279 0.000 1.273 31 A CA -0.451 51.787 52.037 0.335 0.000 0.774 31 A CB 0.396 19.625 19.000 0.380 0.000 1.144 31 A HN 0.909 nan 8.150 nan 0.000 0.472 32 L N 2.578 123.926 121.223 0.208 0.000 2.290 32 L HA 0.404 4.743 4.340 -0.001 0.000 0.284 32 L C 0.491 177.528 176.870 0.278 0.000 1.078 32 L CA -0.266 54.677 54.840 0.172 0.000 0.815 32 L CB 1.321 43.468 42.059 0.147 0.000 1.162 32 L HN 0.729 nan 8.230 nan 0.000 0.435 33 K N 5.211 125.782 120.400 0.284 0.000 2.307 33 K HA 0.321 4.641 4.320 -0.001 0.000 0.263 33 K C -0.820 175.849 176.600 0.114 0.000 0.973 33 K CA -0.731 55.701 56.287 0.242 0.000 0.846 33 K CB 1.263 33.966 32.500 0.339 0.000 1.100 33 K HN 0.424 nan 8.250 nan 0.000 0.438 34 K N 7.146 127.605 120.400 0.098 0.000 2.464 34 K HA 0.266 4.585 4.320 -0.001 0.000 0.252 34 K C -1.007 175.518 176.600 -0.125 0.000 1.000 34 K CA -0.574 55.672 56.287 -0.069 0.000 0.951 34 K CB 0.513 33.063 32.500 0.084 0.000 1.183 34 K HN 0.599 nan 8.250 nan 0.000 0.445 35 I N 3.457 123.882 120.570 -0.242 0.000 2.396 35 I HA 0.293 4.462 4.170 -0.001 0.000 0.292 35 I C 0.670 176.707 176.117 -0.133 0.000 0.999 35 I CA -0.860 60.348 61.300 -0.153 0.000 1.310 35 I CB 1.167 39.029 38.000 -0.229 0.000 1.404 35 I HN 0.298 nan 8.210 nan 0.000 0.496 36 R N 6.429 126.906 120.500 -0.038 0.000 2.248 36 R HA 0.289 4.628 4.340 -0.001 0.000 0.337 36 R C -0.135 176.152 176.300 -0.022 0.000 1.106 36 R CA -0.221 55.858 56.100 -0.035 0.000 0.959 36 R CB 0.519 30.823 30.300 0.006 0.000 1.075 36 R HN 0.646 nan 8.270 nan 0.000 0.480 37 L N 3.699 124.897 121.223 -0.043 0.000 2.928 37 L HA 0.047 4.386 4.340 -0.001 0.000 0.236 37 L C 0.508 177.370 176.870 -0.014 0.000 1.290 37 L CA 0.140 54.967 54.840 -0.021 0.000 1.099 37 L CB -0.059 41.983 42.059 -0.028 0.000 1.437 37 L HN 0.478 nan 8.230 nan 0.000 0.493 38 D N -2.221 118.175 120.400 -0.007 0.000 2.379 38 D HA -0.148 4.492 4.640 -0.001 0.000 0.243 38 D C 1.179 177.481 176.300 0.004 0.000 1.088 38 D CA 0.143 54.143 54.000 -0.000 0.000 0.925 38 D CB -0.456 40.347 40.800 0.005 0.000 0.888 38 D HN -0.046 nan 8.370 nan 0.000 0.529 39 T N 0.877 115.434 114.554 0.005 0.000 3.437 39 T HA -0.248 4.101 4.350 -0.001 0.000 0.275 39 T C 0.707 175.413 174.700 0.009 0.000 1.230 39 T CA 0.951 63.058 62.100 0.011 0.000 2.162 39 T CB -0.957 67.918 68.868 0.012 0.000 0.785 39 T HN 0.340 nan 8.240 nan 0.000 0.555 40 E N 1.794 121.998 120.200 0.008 0.000 3.603 40 E HA -0.031 4.318 4.350 -0.001 0.000 0.281 40 E C 0.985 177.591 176.600 0.010 0.000 1.407 40 E CA 0.559 56.963 56.400 0.007 0.000 1.463 40 E CB -0.812 28.892 29.700 0.006 0.000 1.211 40 E HN 0.677 nan 8.360 nan 0.000 0.440 41 T N -1.982 112.579 114.554 0.012 0.000 3.404 41 T HA 0.214 4.563 4.350 -0.001 0.000 0.110 41 T C 0.254 174.964 174.700 0.017 0.000 0.732 41 T CA -0.417 61.693 62.100 0.016 0.000 0.698 41 T CB 0.132 69.013 68.868 0.021 0.000 1.109 41 T HN 0.046 nan 8.240 nan 0.000 0.242 42 E N 1.182 121.395 120.200 0.022 0.000 2.933 42 E HA 0.430 4.780 4.350 -0.001 0.000 0.175 42 E C 0.798 177.415 176.600 0.028 0.000 0.932 42 E CA 0.403 56.817 56.400 0.024 0.000 1.340 42 E CB 0.767 30.484 29.700 0.028 0.000 1.025 42 E HN 0.973 nan 8.360 nan 0.000 0.461 43 G N 0.926 109.740 108.800 0.023 0.000 2.668 43 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.266 43 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.266 43 G C 0.258 175.182 174.900 0.041 0.000 1.328 43 G CA -0.178 44.936 45.100 0.025 0.000 0.911 43 G HN 0.125 nan 8.290 nan 0.000 0.567 44 V N 3.005 122.949 119.914 0.049 0.000 2.625 44 V HA 0.195 4.315 4.120 -0.001 0.000 0.305 44 V C -0.991 175.152 176.094 0.083 0.000 1.055 44 V CA 0.380 62.722 62.300 0.070 0.000 1.209 44 V CB 0.373 32.248 31.823 0.087 0.000 0.877 44 V HN 0.729 nan 8.190 nan 0.000 0.489 45 P HA 0.151 nan 4.420 nan 0.000 0.274 45 P C 0.880 178.260 177.300 0.133 0.000 1.237 45 P CA -0.207 62.968 63.100 0.125 0.000 0.793 45 P CB 0.696 32.507 31.700 0.184 0.000 0.977 46 S N 0.634 116.399 115.700 0.109 0.000 2.382 46 S HA -0.173 4.296 4.470 -0.001 0.000 0.228 46 S C 1.775 176.455 174.600 0.134 0.000 1.027 46 S CA 2.063 60.326 58.200 0.105 0.000 0.991 46 S CB -1.781 61.472 63.200 0.088 0.000 0.823 46 S HN 0.650 nan 8.310 nan 0.000 0.469 47 T N 0.390 115.031 114.554 0.144 0.000 2.708 47 T HA 0.031 4.380 4.350 -0.001 0.000 0.266 47 T C 2.082 176.971 174.700 0.316 0.000 1.037 47 T CA 1.572 63.760 62.100 0.147 0.000 1.146 47 T CB -1.303 67.549 68.868 -0.027 0.000 0.865 47 T HN 0.626 nan 8.240 nan 0.000 0.435 48 A N 2.023 125.149 122.820 0.509 0.000 1.917 48 A HA -0.020 4.299 4.320 -0.001 0.000 0.219 48 A C 2.470 180.151 177.584 0.161 0.000 1.182 48 A CA 1.741 53.982 52.037 0.341 0.000 0.633 48 A CB -0.881 18.195 19.000 0.126 0.000 0.819 48 A HN 0.506 nan 8.150 nan 0.000 0.448 49 I N -0.390 120.262 120.570 0.137 0.000 2.099 49 I HA -0.238 3.931 4.170 -0.001 0.000 0.239 49 I C 2.623 178.793 176.117 0.088 0.000 1.066 49 I CA 1.824 63.178 61.300 0.090 0.000 1.324 49 I CB -1.405 36.646 38.000 0.085 0.000 1.037 49 I HN 0.347 nan 8.210 nan 0.000 0.401 50 R N 0.330 120.897 120.500 0.111 0.000 2.083 50 R HA -0.210 4.129 4.340 -0.001 0.000 0.237 50 R C 2.250 178.621 176.300 0.119 0.000 1.137 50 R CA 1.689 57.854 56.100 0.109 0.000 0.951 50 R CB -0.419 29.951 30.300 0.116 0.000 0.851 50 R HN 0.421 nan 8.270 nan 0.000 0.434 51 E N 0.652 120.953 120.200 0.167 0.000 2.058 51 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 51 E C 1.846 178.502 176.600 0.093 0.000 0.997 51 E CA 1.409 57.927 56.400 0.196 0.000 0.801 51 E CB -0.039 29.852 29.700 0.319 0.000 0.746 51 E HN 0.286 nan 8.360 nan 0.000 0.450 52 I N 0.131 120.739 120.570 0.063 0.000 2.252 52 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 52 I C 2.641 178.744 176.117 -0.023 0.000 1.102 52 I CA 1.036 62.328 61.300 -0.014 0.000 1.385 52 I CB -0.198 37.772 38.000 -0.051 0.000 1.064 52 I HN 0.129 nan 8.210 nan 0.000 0.414 53 S N 0.774 116.477 115.700 0.005 0.000 2.371 53 S HA -0.057 4.413 4.470 -0.001 0.000 0.224 53 S C 2.041 176.635 174.600 -0.009 0.000 1.029 53 S CA 1.032 59.232 58.200 0.000 0.000 0.978 53 S CB -0.206 63.006 63.200 0.021 0.000 0.833 53 S HN 0.318 nan 8.310 nan 0.000 0.466 54 L N 0.633 121.853 121.223 -0.004 0.000 2.044 54 L HA -0.019 4.320 4.340 -0.001 0.000 0.205 54 L C 2.426 179.217 176.870 -0.132 0.000 1.075 54 L CA 0.574 55.395 54.840 -0.032 0.000 0.747 54 L CB -0.634 41.439 42.059 0.024 0.000 0.903 54 L HN 0.302 nan 8.230 nan 0.000 0.435 55 L N 0.270 121.371 121.223 -0.202 0.000 2.043 55 L HA -0.238 4.101 4.340 -0.001 0.000 0.212 55 L C 2.561 179.365 176.870 -0.111 0.000 1.075 55 L CA 1.697 56.395 54.840 -0.237 0.000 0.752 55 L CB -0.950 41.009 42.059 -0.165 0.000 0.891 55 L HN 0.179 nan 8.230 nan 0.000 0.432 56 K N -0.479 119.877 120.400 -0.074 0.000 2.089 56 K HA -0.242 4.077 4.320 -0.001 0.000 0.210 56 K C 1.937 178.529 176.600 -0.012 0.000 1.048 56 K CA 1.738 57.999 56.287 -0.044 0.000 0.926 56 K CB -0.178 32.298 32.500 -0.039 0.000 0.714 56 K HN 0.466 nan 8.250 nan 0.000 0.448 57 E N 0.182 120.379 120.200 -0.005 0.000 2.268 57 E HA -0.042 4.308 4.350 -0.001 0.000 0.195 57 E C 0.064 176.724 176.600 0.101 0.000 0.995 57 E CA 0.347 56.771 56.400 0.040 0.000 0.836 57 E CB 0.170 29.893 29.700 0.037 0.000 0.763 57 E HN 0.186 nan 8.360 nan 0.000 0.491 58 L N 1.920 123.182 121.223 0.065 0.000 2.283 58 L HA 0.274 4.614 4.340 -0.001 0.000 0.281 58 L C -0.310 176.641 176.870 0.136 0.000 1.033 58 L CA -0.280 54.653 54.840 0.154 0.000 0.848 58 L CB 0.837 42.898 42.059 0.004 0.000 1.226 58 L HN -0.014 nan 8.230 nan 0.000 0.429 59 N N 3.297 122.130 118.700 0.222 0.000 2.518 59 N HA 0.339 5.079 4.740 -0.001 0.000 0.254 59 N C -1.317 174.092 175.510 -0.168 0.000 0.979 59 N CA -0.486 52.590 53.050 0.044 0.000 0.930 59 N CB 0.847 39.376 38.487 0.069 0.000 1.152 59 N HN 0.656 nan 8.380 nan 0.000 0.505 60 H N 2.935 121.792 119.070 -0.356 0.000 3.140 60 H HA 0.218 4.774 4.556 -0.001 0.000 0.336 60 H C -2.238 172.912 175.328 -0.298 0.000 1.142 60 H CA -1.017 54.701 56.048 -0.550 0.000 1.308 60 H CB 1.895 31.067 29.762 -0.983 0.000 1.970 60 H HN 0.305 nan 8.280 nan 0.000 0.521 61 P HA -0.039 nan 4.420 nan 0.000 0.234 61 P C -0.379 176.865 177.300 -0.095 0.000 1.167 61 P CA 0.848 63.791 63.100 -0.261 0.000 0.763 61 P CB 0.215 31.724 31.700 -0.318 0.000 0.835 62 N N -0.389 118.391 118.700 0.134 0.000 2.275 62 N HA 0.252 4.991 4.740 -0.001 0.000 0.236 62 N C -0.116 175.440 175.510 0.077 0.000 1.154 62 N CA -0.084 53.022 53.050 0.093 0.000 0.866 62 N CB 0.255 38.778 38.487 0.060 0.000 1.093 62 N HN 0.172 nan 8.380 nan 0.000 0.515 63 I N 0.919 121.548 120.570 0.098 0.000 2.466 63 I HA 0.288 4.457 4.170 -0.001 0.000 0.289 63 I C 0.104 176.262 176.117 0.070 0.000 1.026 63 I CA -1.482 59.874 61.300 0.094 0.000 1.078 63 I CB 1.737 39.786 38.000 0.081 0.000 1.249 63 I HN -0.181 nan 8.210 nan 0.000 0.429 64 V N 3.239 123.214 119.914 0.101 0.000 2.953 64 V HA 0.001 4.120 4.120 -0.001 0.000 0.304 64 V C 0.340 176.514 176.094 0.132 0.000 1.138 64 V CA -0.267 62.098 62.300 0.109 0.000 1.266 64 V CB -0.344 31.569 31.823 0.151 0.000 0.923 64 V HN 0.704 nan 8.190 nan 0.000 0.505 65 K N 2.818 123.294 120.400 0.126 0.000 2.227 65 K HA 0.478 4.797 4.320 -0.001 0.000 0.280 65 K C -0.639 176.016 176.600 0.091 0.000 1.041 65 K CA -0.823 55.509 56.287 0.076 0.000 0.905 65 K CB 1.341 33.865 32.500 0.041 0.000 1.068 65 K HN 0.600 nan 8.250 nan 0.000 0.470 66 L N 5.580 126.794 121.223 -0.015 0.000 2.433 66 L HA 0.074 4.414 4.340 -0.001 0.000 0.275 66 L C 0.396 177.177 176.870 -0.149 0.000 1.128 66 L CA 0.648 55.360 54.840 -0.214 0.000 0.875 66 L CB 0.242 42.162 42.059 -0.233 0.000 1.171 66 L HN 0.759 nan 8.230 nan 0.000 0.463 67 L N 2.622 123.749 121.223 -0.160 0.000 2.130 67 L HA 0.240 4.579 4.340 -0.001 0.000 0.200 67 L C 0.363 177.180 176.870 -0.088 0.000 1.075 67 L CA 0.526 55.318 54.840 -0.080 0.000 0.768 67 L CB -0.016 42.023 42.059 -0.034 0.000 0.933 67 L HN 0.599 nan 8.230 nan 0.000 0.451 68 D N -1.817 118.500 120.400 -0.138 0.000 2.570 68 D HA 0.455 5.095 4.640 -0.001 0.000 0.244 68 D C -1.301 174.889 176.300 -0.183 0.000 1.178 68 D CA -0.276 53.653 54.000 -0.117 0.000 0.881 68 D CB 3.055 43.821 40.800 -0.057 0.000 1.453 68 D HN -0.337 nan 8.370 nan 0.000 0.447 69 V N 1.880 121.701 119.914 -0.156 0.000 2.715 69 V HA 0.583 4.702 4.120 -0.001 0.000 0.310 69 V C -0.095 175.925 176.094 -0.122 0.000 1.054 69 V CA -0.635 61.557 62.300 -0.181 0.000 0.928 69 V CB 1.912 33.595 31.823 -0.232 0.000 1.007 69 V HN 0.433 nan 8.190 nan 0.000 0.437 70 I N 3.404 123.928 120.570 -0.077 0.000 2.476 70 I HA 0.356 4.525 4.170 -0.001 0.000 0.281 70 I C -0.854 175.326 176.117 0.106 0.000 1.040 70 I CA -0.541 60.781 61.300 0.036 0.000 1.094 70 I CB 1.268 39.318 38.000 0.084 0.000 1.219 70 I HN 0.573 nan 8.210 nan 0.000 0.450 71 H N 4.028 123.127 119.070 0.048 0.000 2.646 71 H HA 0.369 4.924 4.556 -0.001 0.000 0.325 71 H C 0.198 175.562 175.328 0.059 0.000 1.075 71 H CA 0.013 56.082 56.048 0.034 0.000 1.421 71 H CB 1.503 31.273 29.762 0.014 0.000 1.461 71 H HN 0.577 nan 8.280 nan 0.000 0.525 72 T N -0.549 114.118 114.554 0.189 0.000 2.942 72 T HA 0.211 4.560 4.350 -0.001 0.000 0.289 72 T C 1.295 176.003 174.700 0.012 0.000 1.044 72 T CA -0.874 61.285 62.100 0.098 0.000 1.023 72 T CB 1.906 70.845 68.868 0.119 0.000 1.123 72 T HN 0.592 nan 8.240 nan 0.000 0.512 73 E N 1.143 121.338 120.200 -0.008 0.000 2.149 73 E HA -0.301 4.049 4.350 -0.001 0.000 0.215 73 E C 1.028 177.609 176.600 -0.031 0.000 1.055 73 E CA 2.442 58.822 56.400 -0.032 0.000 0.870 73 E CB -0.101 29.591 29.700 -0.013 0.000 0.764 73 E HN 0.820 nan 8.360 nan 0.000 0.463 74 N N -0.792 117.903 118.700 -0.008 0.000 2.170 74 N HA 0.074 4.813 4.740 -0.001 0.000 0.222 74 N C -0.882 174.613 175.510 -0.026 0.000 1.218 74 N CA 0.015 53.058 53.050 -0.013 0.000 0.889 74 N CB 0.616 39.101 38.487 -0.003 0.000 1.083 74 N HN -0.011 nan 8.380 nan 0.000 0.520 75 K N 0.072 120.452 120.400 -0.033 0.000 2.551 75 K HA 0.446 4.766 4.320 -0.001 0.000 0.269 75 K C -1.916 174.612 176.600 -0.121 0.000 0.949 75 K CA -0.948 55.264 56.287 -0.125 0.000 0.849 75 K CB 2.119 34.504 32.500 -0.192 0.000 1.411 75 K HN -0.079 nan 8.250 nan 0.000 0.432 76 L N 2.055 123.129 121.223 -0.249 0.000 2.409 76 L HA 0.495 4.834 4.340 -0.001 0.000 0.272 76 L C -1.919 174.749 176.870 -0.336 0.000 0.980 76 L CA -0.729 54.015 54.840 -0.160 0.000 0.826 76 L CB 0.933 42.948 42.059 -0.072 0.000 1.268 76 L HN 0.643 nan 8.230 nan 0.000 0.407 77 Y N 5.182 125.426 120.300 -0.093 0.000 2.341 77 Y HA 0.571 5.120 4.550 -0.001 0.000 0.338 77 Y C -0.203 175.578 175.900 -0.198 0.000 0.965 77 Y CA -0.780 57.245 58.100 -0.126 0.000 1.108 77 Y CB 1.914 40.303 38.460 -0.118 0.000 1.180 77 Y HN 0.363 nan 8.280 nan 0.000 0.458 78 L N 4.883 126.067 121.223 -0.064 0.000 2.295 78 L HA 0.559 4.898 4.340 -0.001 0.000 0.285 78 L C -0.773 175.938 176.870 -0.265 0.000 1.035 78 L CA -1.096 53.601 54.840 -0.238 0.000 0.806 78 L CB 1.340 43.226 42.059 -0.288 0.000 1.214 78 L HN 0.334 nan 8.230 nan 0.000 0.426 79 V N 3.807 123.479 119.914 -0.404 0.000 2.334 79 V HA 0.383 4.502 4.120 -0.001 0.000 0.281 79 V C -0.290 175.596 176.094 -0.348 0.000 1.016 79 V CA -0.346 61.765 62.300 -0.316 0.000 0.832 79 V CB 1.070 32.696 31.823 -0.329 0.000 0.999 79 V HN 0.396 nan 8.190 nan 0.000 0.439 80 F N 2.585 122.529 119.950 -0.010 0.000 2.422 80 F HA 0.439 4.966 4.527 -0.001 0.000 0.333 80 F C 0.956 176.789 175.800 0.054 0.000 1.095 80 F CA -0.890 57.123 58.000 0.023 0.000 1.038 80 F CB 1.229 40.252 39.000 0.039 0.000 1.156 80 F HN 0.660 nan 8.300 nan 0.000 0.483 81 E N 2.092 122.429 120.200 0.227 0.000 2.481 81 E HA -0.041 4.308 4.350 -0.001 0.000 0.263 81 E C -1.190 175.537 176.600 0.212 0.000 0.992 81 E CA -0.167 56.343 56.400 0.183 0.000 0.938 81 E CB 0.494 30.264 29.700 0.117 0.000 0.933 81 E HN 0.498 nan 8.360 nan 0.000 0.453 82 F N 3.816 123.813 119.950 0.079 0.000 2.408 82 F HA 0.455 4.981 4.527 -0.001 0.000 0.344 82 F C -1.366 174.457 175.800 0.039 0.000 1.112 82 F CA -0.799 57.236 58.000 0.059 0.000 1.096 82 F CB 0.622 39.652 39.000 0.050 0.000 1.129 82 F HN 0.423 nan 8.300 nan 0.000 0.486 83 L N 4.885 125.504 121.223 -1.005 0.000 2.256 83 L HA 0.391 4.731 4.340 -0.001 0.000 0.261 83 L C 0.699 176.918 176.870 -1.085 0.000 1.022 83 L CA -0.576 53.819 54.840 -0.741 0.000 0.828 83 L CB 1.324 43.166 42.059 -0.363 0.000 1.374 83 L HN 0.714 nan 8.230 nan 0.000 0.436 84 H N -0.849 117.923 119.070 -0.497 0.000 2.294 84 H HA 0.098 4.653 4.556 -0.001 0.000 0.306 84 H C -0.188 175.037 175.328 -0.171 0.000 1.065 84 H CA 1.609 57.520 56.048 -0.228 0.000 1.343 84 H CB 0.527 30.243 29.762 -0.078 0.000 1.396 84 H HN 0.636 nan 8.280 nan 0.000 0.506 85 Q N -0.564 119.241 119.800 0.009 0.000 2.854 85 Q HA 0.206 4.546 4.340 -0.001 0.000 0.331 85 Q C -1.565 174.381 176.000 -0.090 0.000 0.859 85 Q CA -1.036 54.757 55.803 -0.018 0.000 0.787 85 Q CB 1.652 30.437 28.738 0.078 0.000 1.410 85 Q HN 0.271 nan 8.270 nan 0.000 0.510 86 D N 0.048 120.412 120.400 -0.059 0.000 2.272 86 D HA 0.186 4.826 4.640 -0.001 0.000 0.247 86 D C 0.468 176.745 176.300 -0.038 0.000 0.990 86 D CA -0.685 53.264 54.000 -0.084 0.000 0.931 86 D CB 1.749 42.505 40.800 -0.074 0.000 1.195 86 D HN 0.559 nan 8.370 nan 0.000 0.477 87 L N 0.226 121.411 121.223 -0.064 0.000 2.042 87 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 87 L C 2.374 179.312 176.870 0.112 0.000 1.076 87 L CA 1.659 56.509 54.840 0.017 0.000 0.749 87 L CB -0.376 41.665 42.059 -0.030 0.000 0.893 87 L HN 0.437 nan 8.230 nan 0.000 0.432 88 K N 0.803 121.238 120.400 0.059 0.000 2.052 88 K HA -0.277 4.042 4.320 -0.001 0.000 0.215 88 K C 1.974 178.637 176.600 0.105 0.000 1.053 88 K CA 1.902 58.236 56.287 0.080 0.000 0.934 88 K CB -0.272 32.253 32.500 0.042 0.000 0.717 88 K HN 0.027 nan 8.250 nan 0.000 0.450 89 K N -0.628 119.832 120.400 0.099 0.000 2.032 89 K HA -0.063 4.256 4.320 -0.001 0.000 0.209 89 K C 2.024 178.727 176.600 0.171 0.000 1.048 89 K CA 1.458 57.811 56.287 0.109 0.000 0.927 89 K CB -0.662 31.899 32.500 0.102 0.000 0.712 89 K HN 0.145 nan 8.250 nan 0.000 0.441 90 F N 0.840 120.805 119.950 0.025 0.000 2.091 90 F HA -0.229 4.298 4.527 -0.001 0.000 0.299 90 F C 1.984 177.811 175.800 0.045 0.000 1.103 90 F CA 1.626 59.650 58.000 0.039 0.000 1.228 90 F CB -0.277 38.771 39.000 0.080 0.000 0.984 90 F HN 0.013 nan 8.300 nan 0.000 0.477 91 M N -0.320 119.404 119.600 0.206 0.000 2.059 91 M HA -0.236 4.243 4.480 -0.001 0.000 0.259 91 M C 1.892 178.195 176.300 0.004 0.000 1.072 91 M CA 2.044 57.395 55.300 0.086 0.000 1.117 91 M CB -0.660 32.017 32.600 0.128 0.000 1.320 91 M HN -0.060 nan 8.290 nan 0.000 0.408 92 D N 0.448 120.869 120.400 0.035 0.000 2.172 92 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 92 D C 1.685 177.970 176.300 -0.026 0.000 0.999 92 D CA 1.770 55.779 54.000 0.015 0.000 0.856 92 D CB -0.221 40.599 40.800 0.034 0.000 0.934 92 D HN 0.418 nan 8.370 nan 0.000 0.453 93 A N -0.456 122.332 122.820 -0.053 0.000 2.195 93 A HA 0.117 4.436 4.320 -0.001 0.000 0.210 93 A C 2.024 179.499 177.584 -0.182 0.000 1.165 93 A CA 0.364 52.346 52.037 -0.093 0.000 0.806 93 A CB 0.337 19.294 19.000 -0.071 0.000 0.847 93 A HN 0.074 nan 8.150 nan 0.000 0.482 94 S N -0.279 115.278 115.700 -0.238 0.000 2.523 94 S HA 0.473 4.942 4.470 -0.001 0.000 0.217 94 S C 1.061 175.569 174.600 -0.153 0.000 0.996 94 S CA 0.177 58.200 58.200 -0.296 0.000 0.921 94 S CB 0.048 62.956 63.200 -0.486 0.000 0.829 94 S HN 0.715 nan 8.310 nan 0.000 0.495 95 A N 1.429 124.189 122.820 -0.100 0.000 2.475 95 A HA 0.475 4.795 4.320 -0.001 0.000 0.239 95 A C 1.181 178.731 177.584 -0.057 0.000 1.087 95 A CA 0.516 52.517 52.037 -0.060 0.000 0.779 95 A CB -0.263 18.715 19.000 -0.036 0.000 1.036 95 A HN 1.043 nan 8.150 nan 0.000 0.506 96 L N -0.876 120.320 121.223 -0.045 0.000 3.467 96 L HA -0.317 4.023 4.340 -0.001 0.000 0.185 96 L C 1.666 178.510 176.870 -0.044 0.000 4.356 96 L CA 4.379 59.195 54.840 -0.040 0.000 0.777 96 L CB -2.000 40.038 42.059 -0.035 0.000 3.491 96 L HN 1.526 nan 8.230 nan 0.000 0.841 97 T N -0.703 113.821 114.554 -0.050 0.000 2.857 97 T HA 0.455 4.805 4.350 -0.001 0.000 0.266 97 T C 1.666 176.335 174.700 -0.052 0.000 1.048 97 T CA 1.783 63.855 62.100 -0.048 0.000 1.139 97 T CB -1.013 67.826 68.868 -0.048 0.000 0.874 97 T HN 2.556 nan 8.240 nan 0.000 0.455 98 G N 0.728 109.489 108.800 -0.065 0.000 2.777 98 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.686 98 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.686 98 G C -0.652 174.210 174.900 -0.063 0.000 1.177 98 G CA -0.525 44.541 45.100 -0.057 0.000 0.775 98 G HN 0.687 nan 8.290 nan 0.000 0.613 99 I N 4.025 124.571 120.570 -0.039 0.000 2.452 99 I HA 0.224 4.393 4.170 -0.001 0.000 0.287 99 I C -1.256 174.870 176.117 0.014 0.000 1.079 99 I CA -1.614 59.684 61.300 -0.005 0.000 1.387 99 I CB 1.019 39.079 38.000 0.100 0.000 1.404 99 I HN 0.320 nan 8.210 nan 0.000 0.522 100 P HA -0.085 nan 4.420 nan 0.000 0.261 100 P C 1.017 178.324 177.300 0.013 0.000 1.173 100 P CA -0.147 62.955 63.100 0.004 0.000 0.760 100 P CB 0.680 32.379 31.700 -0.001 0.000 0.783 101 L N 5.331 126.572 121.223 0.030 0.000 2.040 101 L HA -0.208 4.132 4.340 -0.001 0.000 0.228 101 L C -0.404 176.496 176.870 0.050 0.000 1.092 101 L CA 3.041 57.922 54.840 0.068 0.000 0.805 101 L CB -2.994 39.109 42.059 0.072 0.000 0.905 101 L HN 0.369 nan 8.230 nan 0.000 0.443 102 P HA -0.190 nan 4.420 nan 0.000 0.217 102 P C 1.937 179.200 177.300 -0.061 0.000 1.151 102 P CA 1.138 64.217 63.100 -0.035 0.000 0.849 102 P CB -0.017 31.657 31.700 -0.042 0.000 0.787 103 L N -0.885 120.281 121.223 -0.095 0.000 2.072 103 L HA -0.061 4.279 4.340 -0.001 0.000 0.205 103 L C 2.158 178.848 176.870 -0.300 0.000 1.079 103 L CA 1.499 56.180 54.840 -0.265 0.000 0.752 103 L CB -1.160 40.712 42.059 -0.311 0.000 0.906 103 L HN -0.122 nan 8.230 nan 0.000 0.436 104 I N -0.122 120.406 120.570 -0.069 0.000 2.194 104 I HA -0.371 3.799 4.170 -0.001 0.000 0.246 104 I C 2.486 178.722 176.117 0.197 0.000 1.093 104 I CA 1.922 63.297 61.300 0.125 0.000 1.355 104 I CB -0.633 37.514 38.000 0.245 0.000 1.046 104 I HN 0.378 nan 8.210 nan 0.000 0.413 105 K N 0.507 121.004 120.400 0.160 0.000 2.228 105 K HA -0.119 4.200 4.320 -0.001 0.000 0.202 105 K C 2.268 178.988 176.600 0.199 0.000 1.051 105 K CA 1.185 57.575 56.287 0.172 0.000 0.960 105 K CB 0.084 32.513 32.500 -0.118 0.000 0.743 105 K HN 0.076 nan 8.250 nan 0.000 0.458 106 S N -0.209 115.552 115.700 0.102 0.000 2.368 106 S HA -0.100 4.369 4.470 -0.001 0.000 0.224 106 S C 1.724 176.514 174.600 0.318 0.000 1.029 106 S CA 0.722 59.019 58.200 0.162 0.000 0.988 106 S CB -0.272 62.965 63.200 0.062 0.000 0.838 106 S HN 0.360 nan 8.310 nan 0.000 0.462 107 Y N 1.278 121.631 120.300 0.089 0.000 2.114 107 Y HA -0.041 4.509 4.550 -0.001 0.000 0.284 107 Y C 2.330 178.255 175.900 0.041 0.000 1.143 107 Y CA 0.518 58.644 58.100 0.043 0.000 1.135 107 Y CB -1.362 37.124 38.460 0.043 0.000 0.980 107 Y HN 0.262 nan 8.280 nan 0.000 0.499 108 L N -0.537 120.842 121.223 0.260 0.000 2.012 108 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 108 L C 2.255 179.191 176.870 0.110 0.000 1.073 108 L CA 1.593 56.520 54.840 0.145 0.000 0.748 108 L CB -1.391 40.695 42.059 0.045 0.000 0.891 108 L HN 0.135 nan 8.230 nan 0.000 0.431 109 F N 0.366 120.282 119.950 -0.056 0.000 2.046 109 F HA -0.267 4.260 4.527 -0.001 0.000 0.297 109 F C 2.624 178.257 175.800 -0.277 0.000 1.123 109 F CA 2.174 59.877 58.000 -0.494 0.000 1.199 109 F CB -0.674 38.063 39.000 -0.439 0.000 0.972 109 F HN 0.212 nan 8.300 nan 0.000 0.474 110 Q N 0.042 119.775 119.800 -0.110 0.000 2.112 110 Q HA -0.245 4.095 4.340 -0.001 0.000 0.206 110 Q C 2.267 178.136 176.000 -0.218 0.000 0.987 110 Q CA 2.374 58.065 55.803 -0.187 0.000 0.858 110 Q CB -0.442 28.284 28.738 -0.021 0.000 0.905 110 Q HN 0.492 nan 8.270 nan 0.000 0.420 111 L N -0.053 121.074 121.223 -0.159 0.000 2.093 111 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 111 L C 2.237 178.985 176.870 -0.205 0.000 1.085 111 L CA 0.780 55.522 54.840 -0.164 0.000 0.755 111 L CB -0.416 41.569 42.059 -0.123 0.000 0.904 111 L HN 0.217 nan 8.230 nan 0.000 0.435 112 L N -0.669 120.413 121.223 -0.236 0.000 2.131 112 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 112 L C 2.738 179.435 176.870 -0.288 0.000 1.092 112 L CA 1.231 55.931 54.840 -0.233 0.000 0.759 112 L CB -0.476 41.438 42.059 -0.241 0.000 0.903 112 L HN 0.337 nan 8.230 nan 0.000 0.435 113 Q N -0.484 119.087 119.800 -0.383 0.000 2.050 113 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 113 Q C 2.324 178.113 176.000 -0.350 0.000 0.980 113 Q CA 1.480 57.100 55.803 -0.304 0.000 0.840 113 Q CB -0.427 28.148 28.738 -0.271 0.000 0.898 113 Q HN 0.623 nan 8.270 nan 0.000 0.424 114 G N 1.180 109.769 108.800 -0.352 0.000 2.511 114 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.216 114 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.216 114 G C 1.375 176.091 174.900 -0.307 0.000 1.218 114 G CA 0.464 45.304 45.100 -0.432 0.000 0.788 114 G HN 0.204 nan 8.290 nan 0.000 0.560 115 L N 0.708 121.763 121.223 -0.279 0.000 2.103 115 L HA -0.252 4.087 4.340 -0.001 0.000 0.215 115 L C 3.353 179.910 176.870 -0.522 0.000 1.080 115 L CA 1.802 56.392 54.840 -0.417 0.000 0.764 115 L CB -0.580 41.272 42.059 -0.344 0.000 0.890 115 L HN 0.383 nan 8.230 nan 0.000 0.435 116 A N -0.741 121.918 122.820 -0.269 0.000 1.873 116 A HA -0.265 4.055 4.320 -0.001 0.000 0.215 116 A C 2.080 179.646 177.584 -0.030 0.000 1.186 116 A CA 1.384 53.359 52.037 -0.103 0.000 0.616 116 A CB -0.811 18.160 19.000 -0.049 0.000 0.823 116 A HN 0.354 nan 8.150 nan 0.000 0.442 117 F N 0.492 120.267 119.950 -0.292 0.000 2.046 117 F HA -0.276 4.250 4.527 -0.001 0.000 0.297 117 F C 2.681 178.347 175.800 -0.224 0.000 1.123 117 F CA 1.612 59.413 58.000 -0.331 0.000 1.199 117 F CB -0.826 37.846 39.000 -0.547 0.000 0.972 117 F HN 0.333 nan 8.300 nan 0.000 0.474 118 C N -0.012 119.290 119.300 0.004 0.000 2.336 118 C HA -0.319 4.141 4.460 -0.001 0.000 0.275 118 C C 2.726 177.848 174.990 0.221 0.000 1.175 118 C CA 1.973 61.056 59.018 0.108 0.000 1.771 118 C CB -1.814 26.016 27.740 0.150 0.000 2.030 118 C HN 0.559 nan 8.230 nan 0.000 0.442 119 H N 0.423 119.602 119.070 0.182 0.000 2.387 119 H HA -0.108 4.447 4.556 -0.001 0.000 0.299 119 H C 2.288 177.737 175.328 0.202 0.000 1.090 119 H CA 1.394 57.617 56.048 0.292 0.000 1.332 119 H CB -0.128 29.775 29.762 0.234 0.000 1.386 119 H HN 0.601 nan 8.280 nan 0.000 0.516 120 S N 0.166 116.009 115.700 0.238 0.000 2.607 120 S HA -0.072 4.398 4.470 -0.001 0.000 0.224 120 S C 0.453 175.140 174.600 0.145 0.000 0.969 120 S CA 0.499 58.792 58.200 0.156 0.000 0.927 120 S CB -0.083 63.198 63.200 0.135 0.000 0.772 120 S HN 0.448 nan 8.310 nan 0.000 0.533 121 H N 1.506 120.479 119.070 -0.163 0.000 2.492 121 H HA 0.351 4.907 4.556 -0.001 0.000 0.264 121 H C 0.307 175.501 175.328 -0.223 0.000 1.150 121 H CA -0.633 55.279 56.048 -0.227 0.000 0.962 121 H CB -0.019 29.563 29.762 -0.301 0.000 1.766 121 H HN 0.411 nan 8.280 nan 0.000 0.589 122 R N -1.325 118.981 120.500 -0.323 0.000 3.314 122 R HA -0.161 4.178 4.340 -0.001 0.000 0.243 122 R C -1.227 174.888 176.300 -0.307 0.000 0.954 122 R CA 0.520 56.011 56.100 -1.015 0.000 0.645 122 R CB -3.242 26.443 30.300 -1.025 0.000 1.022 122 R HN 0.101 nan 8.270 nan 0.000 0.468 123 V N 0.407 120.485 119.914 0.273 0.000 2.667 123 V HA 0.605 4.724 4.120 -0.001 0.000 0.308 123 V C 0.052 176.559 176.094 0.689 0.000 1.048 123 V CA -0.948 61.629 62.300 0.462 0.000 0.928 123 V CB 1.997 34.024 31.823 0.339 0.000 1.004 123 V HN 0.340 nan 8.190 nan 0.000 0.444 124 L N 3.717 125.218 121.223 0.463 0.000 2.529 124 L HA 0.361 4.700 4.340 -0.001 0.000 0.260 124 L C 0.872 177.804 176.870 0.103 0.000 0.997 124 L CA -0.228 54.750 54.840 0.229 0.000 0.885 124 L CB 1.076 43.127 42.059 -0.013 0.000 1.185 124 L HN 0.878 nan 8.230 nan 0.000 0.442 125 H N 5.392 124.486 119.070 0.041 0.000 2.270 125 H HA -0.057 4.499 4.556 -0.001 0.000 0.299 125 H C 0.840 176.041 175.328 -0.211 0.000 1.077 125 H CA 2.356 58.302 56.048 -0.170 0.000 1.294 125 H CB 0.656 30.233 29.762 -0.307 0.000 1.371 125 H HN 0.733 nan 8.280 nan 0.000 0.491 126 R N -1.015 119.480 120.500 -0.009 0.000 3.205 126 R HA -0.167 4.172 4.340 -0.001 0.000 0.425 126 R C -0.499 175.768 176.300 -0.055 0.000 0.465 126 R CA 1.286 57.288 56.100 -0.163 0.000 1.455 126 R CB -1.526 28.531 30.300 -0.406 0.000 1.999 126 R HN 0.398 nan 8.270 nan 0.000 0.317 127 D N 0.789 121.261 120.400 0.120 0.000 2.879 127 D HA 0.302 4.941 4.640 -0.001 0.000 0.351 127 D C -0.714 175.615 176.300 0.048 0.000 1.239 127 D CA -0.163 53.872 54.000 0.059 0.000 0.771 127 D CB 0.335 41.111 40.800 -0.039 0.000 1.176 127 D HN 0.084 nan 8.370 nan 0.000 0.496 128 L N 2.235 123.414 121.223 -0.074 0.000 2.367 128 L HA 0.380 4.720 4.340 -0.001 0.000 0.275 128 L C 0.305 176.962 176.870 -0.355 0.000 1.129 128 L CA 0.210 54.864 54.840 -0.312 0.000 0.839 128 L CB 0.425 42.321 42.059 -0.272 0.000 1.133 128 L HN 0.209 nan 8.230 nan 0.000 0.453 129 K N 2.104 122.248 120.400 -0.427 0.000 2.653 129 K HA 0.279 4.598 4.320 -0.001 0.000 0.274 129 K C -2.859 173.518 176.600 -0.372 0.000 0.974 129 K CA -1.372 54.535 56.287 -0.634 0.000 0.868 129 K CB 1.215 33.318 32.500 -0.662 0.000 1.408 129 K HN -0.077 nan 8.250 nan 0.000 0.397 130 P HA -0.255 nan 4.420 nan 0.000 0.218 130 P C 0.630 177.858 177.300 -0.120 0.000 1.150 130 P CA 1.590 64.612 63.100 -0.131 0.000 0.841 130 P CB 0.160 31.851 31.700 -0.015 0.000 0.784 131 Q N -1.358 118.364 119.800 -0.131 0.000 2.172 131 Q HA -0.046 4.293 4.340 -0.001 0.000 0.200 131 Q C 1.282 177.204 176.000 -0.130 0.000 0.964 131 Q CA 1.100 56.839 55.803 -0.108 0.000 0.855 131 Q CB -0.743 27.937 28.738 -0.097 0.000 0.918 131 Q HN 0.322 nan 8.270 nan 0.000 0.444 132 N N -0.426 118.178 118.700 -0.161 0.000 2.270 132 N HA 0.136 4.875 4.740 -0.001 0.000 0.198 132 N C -0.675 174.721 175.510 -0.190 0.000 1.117 132 N CA 0.186 53.142 53.050 -0.157 0.000 0.845 132 N CB 0.658 39.061 38.487 -0.140 0.000 0.980 132 N HN 0.205 nan 8.380 nan 0.000 0.486 133 L N 1.227 122.332 121.223 -0.197 0.000 2.313 133 L HA 0.484 4.824 4.340 -0.001 0.000 0.283 133 L C -0.480 176.265 176.870 -0.208 0.000 1.013 133 L CA -0.461 54.251 54.840 -0.213 0.000 0.816 133 L CB 1.849 43.775 42.059 -0.221 0.000 1.236 133 L HN -0.206 nan 8.230 nan 0.000 0.419 134 L N 5.531 126.621 121.223 -0.222 0.000 2.356 134 L HA 0.577 4.916 4.340 -0.001 0.000 0.277 134 L C -0.158 176.551 176.870 -0.269 0.000 0.996 134 L CA -0.530 54.177 54.840 -0.221 0.000 0.822 134 L CB 2.228 44.169 42.059 -0.197 0.000 1.256 134 L HN 0.571 nan 8.230 nan 0.000 0.413 135 I N 0.722 121.120 120.570 -0.287 0.000 2.750 135 I HA 0.618 4.787 4.170 -0.001 0.000 0.308 135 I C -0.842 175.151 176.117 -0.208 0.000 1.016 135 I CA -0.619 60.488 61.300 -0.322 0.000 1.098 135 I CB 2.007 39.740 38.000 -0.444 0.000 1.279 135 I HN 0.569 nan 8.210 nan 0.000 0.454 136 N N 0.959 119.562 118.700 -0.162 0.000 2.577 136 N HA 0.328 5.067 4.740 -0.001 0.000 0.285 136 N C 0.518 175.968 175.510 -0.099 0.000 1.309 136 N CA -0.065 52.938 53.050 -0.078 0.000 0.798 136 N CB 0.840 39.306 38.487 -0.035 0.000 1.463 136 N HN 0.735 nan 8.380 nan 0.000 0.518 137 T N -2.314 112.204 114.554 -0.060 0.000 2.746 137 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 137 T C 0.791 175.479 174.700 -0.021 0.000 1.039 137 T CA 1.437 63.487 62.100 -0.083 0.000 1.142 137 T CB -0.565 68.292 68.868 -0.019 0.000 0.866 137 T HN 0.556 nan 8.240 nan 0.000 0.444 138 E N 1.702 121.905 120.200 0.006 0.000 2.463 138 E HA 0.284 4.634 4.350 -0.001 0.000 0.201 138 E C 1.533 178.142 176.600 0.014 0.000 1.045 138 E CA 0.684 57.092 56.400 0.013 0.000 0.872 138 E CB -0.903 28.806 29.700 0.016 0.000 0.797 138 E HN 0.779 nan 8.360 nan 0.000 0.538 139 G N -0.576 108.230 108.800 0.011 0.000 2.140 139 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.211 139 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.211 139 G C 0.247 175.212 174.900 0.109 0.000 1.013 139 G CA -0.138 45.000 45.100 0.063 0.000 0.705 139 G HN 0.552 nan 8.290 nan 0.000 0.508 140 A N -0.561 122.271 122.820 0.020 0.000 2.302 140 A HA 0.877 5.196 4.320 -0.001 0.000 0.285 140 A C 0.185 177.682 177.584 -0.145 0.000 1.105 140 A CA -0.071 51.954 52.037 -0.020 0.000 0.816 140 A CB 1.083 20.056 19.000 -0.044 0.000 1.067 140 A HN 1.307 nan 8.150 nan 0.000 0.489 141 I N 0.054 120.498 120.570 -0.211 0.000 2.785 141 I HA 0.548 4.717 4.170 -0.001 0.000 0.302 141 I C -0.852 175.131 176.117 -0.222 0.000 1.069 141 I CA -0.724 60.353 61.300 -0.372 0.000 1.045 141 I CB 1.909 39.493 38.000 -0.694 0.000 1.236 141 I HN 0.634 nan 8.210 nan 0.000 0.429 142 K N 6.814 127.088 120.400 -0.210 0.000 2.498 142 K HA 0.473 4.793 4.320 -0.001 0.000 0.254 142 K C -1.445 175.090 176.600 -0.108 0.000 0.933 142 K CA -0.822 55.394 56.287 -0.119 0.000 0.806 142 K CB 2.433 34.882 32.500 -0.085 0.000 1.301 142 K HN 0.482 nan 8.250 nan 0.000 0.432 143 L N 2.012 123.209 121.223 -0.043 0.000 2.426 143 L HA 0.457 4.796 4.340 -0.001 0.000 0.271 143 L C 0.318 177.270 176.870 0.137 0.000 1.169 143 L CA 0.165 54.989 54.840 -0.026 0.000 0.836 143 L CB 0.911 42.996 42.059 0.043 0.000 1.112 143 L HN 0.870 nan 8.230 nan 0.000 0.465 144 A N 1.925 124.792 122.820 0.079 0.000 2.568 144 A HA 0.472 4.791 4.320 -0.001 0.000 0.291 144 A C -0.751 176.922 177.584 0.149 0.000 1.159 144 A CA -0.436 51.705 52.037 0.173 0.000 0.679 144 A CB 1.196 20.173 19.000 -0.039 0.000 1.285 144 A HN 0.723 nan 8.150 nan 0.000 0.428 145 D N -1.297 119.176 120.400 0.122 0.000 3.357 145 D HA -0.144 4.496 4.640 -0.001 0.000 0.238 145 D C -0.749 175.581 176.300 0.051 0.000 1.126 145 D CA 0.696 54.743 54.000 0.078 0.000 0.984 145 D CB -0.891 39.892 40.800 -0.028 0.000 0.925 145 D HN 0.465 nan 8.370 nan 0.000 0.414 146 F N 0.066 120.008 119.950 -0.014 0.000 2.660 146 F HA 0.308 4.834 4.527 -0.001 0.000 0.297 146 F C 2.245 177.983 175.800 -0.102 0.000 1.132 146 F CA 0.294 58.204 58.000 -0.151 0.000 1.372 146 F CB 0.479 39.461 39.000 -0.031 0.000 1.003 146 F HN 0.333 nan 8.300 nan 0.000 0.524 147 G N -0.073 108.758 108.800 0.053 0.000 2.479 147 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.220 147 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.220 147 G C 1.281 176.163 174.900 -0.030 0.000 1.115 147 G CA 0.692 45.808 45.100 0.026 0.000 0.757 147 G HN 0.430 nan 8.290 nan 0.000 0.560 148 L N 0.021 121.171 121.223 -0.123 0.000 3.069 148 L HA 0.459 4.798 4.340 -0.001 0.000 0.271 148 L C 1.234 177.996 176.870 -0.181 0.000 1.201 148 L CA -0.591 54.165 54.840 -0.140 0.000 1.015 148 L CB 0.393 42.327 42.059 -0.209 0.000 1.371 148 L HN 0.138 nan 8.230 nan 0.000 0.574 149 A N 0.996 123.722 122.820 -0.156 0.000 2.406 149 A HA 0.633 4.952 4.320 -0.001 0.000 0.243 149 A C 0.065 177.677 177.584 0.047 0.000 1.082 149 A CA 0.167 52.155 52.037 -0.081 0.000 0.786 149 A CB 0.383 19.445 19.000 0.103 0.000 1.029 149 A HN 0.231 nan 8.150 nan 0.000 0.495 150 R N -0.515 120.044 120.500 0.098 0.000 2.668 150 R HA 0.605 4.945 4.340 -0.001 0.000 0.272 150 R C -0.703 175.742 176.300 0.243 0.000 1.019 150 R CA -0.311 55.874 56.100 0.143 0.000 0.894 150 R CB 1.765 32.131 30.300 0.110 0.000 1.228 150 R HN 0.944 nan 8.270 nan 0.000 0.460 151 A N 2.230 125.176 122.820 0.210 0.000 2.327 151 A HA 0.556 4.875 4.320 -0.001 0.000 0.283 151 A C -0.107 177.654 177.584 0.296 0.000 1.127 151 A CA -0.375 51.781 52.037 0.198 0.000 0.810 151 A CB -0.144 18.910 19.000 0.089 0.000 1.066 151 A HN 0.610 nan 8.150 nan 0.000 0.492 152 F N 0.965 120.947 119.950 0.054 0.000 2.879 152 F HA 0.455 4.981 4.527 -0.001 0.000 0.354 152 F C 1.167 176.978 175.800 0.018 0.000 1.291 152 F CA -0.806 57.220 58.000 0.043 0.000 1.238 152 F CB -0.440 38.587 39.000 0.046 0.000 1.005 152 F HN 0.505 nan 8.300 nan 0.000 0.508 153 G N 0.535 109.293 108.800 -0.070 0.000 2.605 153 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.222 153 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.222 153 G C 0.262 175.166 174.900 0.007 0.000 1.092 153 G CA 1.298 46.358 45.100 -0.068 0.000 0.730 153 G HN 0.367 nan 8.290 nan 0.000 0.588 154 V N 0.435 120.394 119.914 0.075 0.000 2.697 154 V HA 0.302 4.421 4.120 -0.001 0.000 0.300 154 V C -2.312 173.838 176.094 0.093 0.000 1.115 154 V CA -1.532 60.803 62.300 0.059 0.000 0.912 154 V CB 2.623 34.476 31.823 0.050 0.000 1.024 154 V HN -0.068 nan 8.190 nan 0.000 0.431 155 P HA -0.054 nan 4.420 nan 0.000 0.263 155 P C -0.600 176.781 177.300 0.135 0.000 1.162 155 P CA 0.392 63.459 63.100 -0.056 0.000 0.758 155 P CB 0.300 31.673 31.700 -0.545 0.000 0.773 156 V N 5.801 125.874 119.914 0.265 0.000 2.318 156 V HA 0.178 4.297 4.120 -0.001 0.000 0.271 156 V C 1.007 177.380 176.094 0.465 0.000 1.030 156 V CA -0.359 62.147 62.300 0.344 0.000 0.844 156 V CB 0.235 32.240 31.823 0.304 0.000 1.015 156 V HN 0.487 nan 8.190 nan 0.000 0.460 157 R N 2.575 123.324 120.500 0.415 0.000 2.638 157 R HA 0.073 4.412 4.340 -0.001 0.000 0.268 157 R C 0.474 176.888 176.300 0.190 0.000 1.006 157 R CA 0.291 56.523 56.100 0.220 0.000 1.088 157 R CB 0.204 30.582 30.300 0.130 0.000 0.950 157 R HN 0.614 nan 8.270 nan 0.000 0.419 158 T N 3.903 118.417 114.554 -0.067 0.000 2.814 158 T HA 0.039 4.388 4.350 -0.001 0.000 0.297 158 T C -0.416 174.345 174.700 0.103 0.000 0.956 158 T CA -0.056 61.943 62.100 -0.167 0.000 1.123 158 T CB 0.034 68.693 68.868 -0.348 0.000 0.902 158 T HN 0.190 nan 8.240 nan 0.000 0.528 159 Y N 3.403 123.744 120.300 0.067 0.000 2.804 159 Y HA -0.050 4.499 4.550 -0.001 0.000 0.338 159 Y C 2.308 178.200 175.900 -0.013 0.000 1.252 159 Y CA -0.094 58.045 58.100 0.066 0.000 1.576 159 Y CB -0.246 38.306 38.460 0.153 0.000 1.223 159 Y HN 0.754 nan 8.280 nan 0.000 0.536 160 T N -0.714 113.835 114.554 -0.008 0.000 2.951 160 T HA -0.057 4.293 4.350 -0.001 0.000 0.268 160 T C 0.232 174.858 174.700 -0.122 0.000 1.073 160 T CA 0.899 62.927 62.100 -0.121 0.000 1.134 160 T CB -0.279 68.436 68.868 -0.255 0.000 0.884 160 T HN 0.655 nan 8.240 nan 0.000 0.479 161 H N 0.980 120.097 119.070 0.078 0.000 2.762 161 H HA 0.550 5.105 4.556 -0.001 0.000 0.310 161 H C -0.887 174.552 175.328 0.184 0.000 1.004 161 H CA -0.964 55.142 56.048 0.096 0.000 1.267 161 H CB 1.082 30.878 29.762 0.056 0.000 1.437 161 H HN 0.042 nan 8.280 nan 0.000 0.498 162 E N 2.602 122.986 120.200 0.306 0.000 2.283 162 E HA 0.089 4.438 4.350 -0.001 0.000 0.278 162 E C -0.248 176.454 176.600 0.171 0.000 1.027 162 E CA -0.266 56.286 56.400 0.254 0.000 0.843 162 E CB 1.649 31.458 29.700 0.181 0.000 1.062 162 E HN 0.402 nan 8.360 nan 0.000 0.401 163 V N 5.352 125.351 119.914 0.142 0.000 3.176 163 V HA 0.097 4.217 4.120 -0.001 0.000 0.332 163 V C 0.716 176.826 176.094 0.027 0.000 1.414 163 V CA 0.135 62.480 62.300 0.075 0.000 1.133 163 V CB 0.250 32.118 31.823 0.075 0.000 1.088 163 V HN 0.550 nan 8.190 nan 0.000 0.473 164 V N 0.134 120.060 119.914 0.019 0.000 2.190 164 V HA 0.082 4.201 4.120 -0.001 0.000 0.151 164 V C 0.989 177.088 176.094 0.009 0.000 0.855 164 V CA 1.667 63.961 62.300 -0.010 0.000 1.290 164 V CB -0.294 31.520 31.823 -0.015 0.000 0.772 164 V HN 0.511 nan 8.190 nan 0.000 0.437 165 T N -1.591 112.996 114.554 0.055 0.000 2.900 165 T HA 0.460 4.810 4.350 -0.001 0.000 0.303 165 T C -0.017 174.779 174.700 0.159 0.000 1.142 165 T CA -0.638 61.508 62.100 0.076 0.000 1.007 165 T CB 1.397 70.350 68.868 0.142 0.000 1.156 165 T HN 0.191 nan 8.240 nan 0.000 0.490 166 L N 1.662 122.987 121.223 0.171 0.000 2.202 166 L HA 0.186 4.525 4.340 -0.001 0.000 0.205 166 L C 2.016 179.103 176.870 0.361 0.000 1.083 166 L CA 1.197 56.184 54.840 0.245 0.000 0.790 166 L CB -0.915 41.302 42.059 0.262 0.000 0.942 166 L HN 0.745 nan 8.230 nan 0.000 0.452 167 W N 0.216 121.555 121.300 0.065 0.000 2.358 167 W HA -0.164 4.495 4.660 -0.001 0.000 0.303 167 W C 1.479 177.873 176.519 -0.208 0.000 1.208 167 W CA 0.443 57.714 57.345 -0.124 0.000 1.274 167 W CB -0.982 28.284 29.460 -0.324 0.000 1.138 167 W HN 0.124 nan 8.180 nan 0.000 0.515 168 Y N -0.117 120.460 120.300 0.461 0.000 2.897 168 Y HA 0.338 4.887 4.550 -0.001 0.000 0.372 168 Y C 0.753 176.903 175.900 0.417 0.000 1.034 168 Y CA -0.377 57.971 58.100 0.413 0.000 1.627 168 Y CB -0.483 38.146 38.460 0.281 0.000 1.474 168 Y HN -0.318 nan 8.280 nan 0.000 0.517 169 R N 0.925 121.697 120.500 0.455 0.000 2.740 169 R HA 0.829 5.168 4.340 -0.001 0.000 0.282 169 R C -0.590 175.678 176.300 -0.052 0.000 0.969 169 R CA -0.793 55.450 56.100 0.239 0.000 0.918 169 R CB 1.177 31.577 30.300 0.167 0.000 1.175 169 R HN 0.312 nan 8.270 nan 0.000 0.464 170 A N 4.200 126.843 122.820 -0.296 0.000 2.304 170 A HA 0.404 4.723 4.320 -0.001 0.000 0.271 170 A C -1.944 175.264 177.584 -0.627 0.000 1.091 170 A CA -1.603 49.843 52.037 -0.985 0.000 0.812 170 A CB 0.391 19.049 19.000 -0.570 0.000 1.056 170 A HN 0.672 nan 8.150 nan 0.000 0.489 171 P HA -0.180 nan 4.420 nan 0.000 0.217 171 P C 1.210 178.549 177.300 0.066 0.000 1.150 171 P CA 1.583 64.562 63.100 -0.202 0.000 0.832 171 P CB 0.051 31.766 31.700 0.024 0.000 0.787 172 E N 0.191 120.432 120.200 0.067 0.000 2.150 172 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 172 E C 1.930 178.585 176.600 0.090 0.000 0.985 172 E CA 1.144 57.706 56.400 0.270 0.000 0.814 172 E CB -1.057 28.770 29.700 0.211 0.000 0.752 172 E HN 0.277 nan 8.360 nan 0.000 0.466 173 I N 1.058 121.624 120.570 -0.006 0.000 2.400 173 I HA -0.169 4.000 4.170 -0.001 0.000 0.248 173 I C 2.619 178.734 176.117 -0.003 0.000 1.109 173 I CA 0.405 61.681 61.300 -0.040 0.000 1.425 173 I CB -0.174 37.811 38.000 -0.025 0.000 1.094 173 I HN 0.003 nan 8.210 nan 0.000 0.425 174 L N 0.335 121.564 121.223 0.010 0.000 2.103 174 L HA -0.265 4.074 4.340 -0.001 0.000 0.215 174 L C 2.155 179.072 176.870 0.079 0.000 1.080 174 L CA 1.533 56.397 54.840 0.039 0.000 0.764 174 L CB -0.485 41.581 42.059 0.012 0.000 0.890 174 L HN 0.331 nan 8.230 nan 0.000 0.435 175 L N -1.076 120.203 121.223 0.093 0.000 2.607 175 L HA 0.195 4.534 4.340 -0.001 0.000 0.228 175 L C 1.206 178.101 176.870 0.041 0.000 1.123 175 L CA 0.503 55.408 54.840 0.108 0.000 0.890 175 L CB 0.064 42.185 42.059 0.104 0.000 1.103 175 L HN 0.500 nan 8.230 nan 0.000 0.468 176 G N 0.660 109.468 108.800 0.013 0.000 2.140 176 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.211 176 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.211 176 G C 0.397 175.258 174.900 -0.063 0.000 1.013 176 G CA -0.011 45.072 45.100 -0.028 0.000 0.705 176 G HN 0.426 nan 8.290 nan 0.000 0.508 177 C N -1.264 118.003 119.300 -0.055 0.000 2.640 177 C HA 0.754 5.213 4.460 -0.001 0.000 0.330 177 C C 1.922 176.810 174.990 -0.170 0.000 1.416 177 C CA 0.350 59.322 59.018 -0.077 0.000 2.396 177 C CB 1.146 28.884 27.740 -0.003 0.000 2.330 177 C HN 0.445 nan 8.230 nan 0.000 0.704 178 K N -1.068 119.188 120.400 -0.240 0.000 2.166 178 K HA 0.151 4.470 4.320 -0.001 0.000 0.201 178 K C -0.339 175.870 176.600 -0.651 0.000 1.052 178 K CA 0.859 56.843 56.287 -0.504 0.000 0.969 178 K CB 0.026 32.093 32.500 -0.722 0.000 0.761 178 K HN 0.745 nan 8.250 nan 0.000 0.459 179 Y N -0.738 119.512 120.300 -0.083 0.000 2.429 179 Y HA 0.264 4.814 4.550 -0.001 0.000 0.342 179 Y C -0.086 175.744 175.900 -0.116 0.000 1.004 179 Y CA -1.330 56.733 58.100 -0.063 0.000 1.075 179 Y CB 0.756 39.219 38.460 0.006 0.000 1.214 179 Y HN -0.099 nan 8.280 nan 0.000 0.455 180 Y N 0.916 121.306 120.300 0.150 0.000 2.220 180 Y HA 0.402 4.951 4.550 -0.001 0.000 0.347 180 Y C 0.852 176.736 175.900 -0.027 0.000 1.311 180 Y CA 0.788 58.907 58.100 0.033 0.000 1.593 180 Y CB 0.954 39.406 38.460 -0.012 0.000 1.419 180 Y HN 0.615 nan 8.280 nan 0.000 0.614 181 S N -2.256 113.499 115.700 0.092 0.000 2.615 181 S HA 0.117 4.586 4.470 -0.001 0.000 0.268 181 S C 0.398 174.858 174.600 -0.233 0.000 1.146 181 S CA -0.242 57.883 58.200 -0.124 0.000 0.818 181 S CB 0.540 63.711 63.200 -0.048 0.000 1.111 181 S HN 0.785 nan 8.310 nan 0.000 0.465 182 T N -0.272 114.031 114.554 -0.419 0.000 2.822 182 T HA -0.065 4.284 4.350 -0.001 0.000 0.270 182 T C 2.079 176.636 174.700 -0.237 0.000 1.064 182 T CA 1.784 63.530 62.100 -0.590 0.000 1.131 182 T CB -1.117 67.310 68.868 -0.736 0.000 0.858 182 T HN 1.344 nan 8.240 nan 0.000 0.483 183 A N 1.772 124.537 122.820 -0.092 0.000 2.024 183 A HA 0.017 4.337 4.320 -0.001 0.000 0.220 183 A C 2.723 180.378 177.584 0.120 0.000 1.164 183 A CA 1.914 53.972 52.037 0.035 0.000 0.643 183 A CB -1.160 17.855 19.000 0.026 0.000 0.806 183 A HN 0.945 nan 8.150 nan 0.000 0.451 184 V N -2.061 117.905 119.914 0.087 0.000 2.515 184 V HA -0.172 3.947 4.120 -0.001 0.000 0.250 184 V C 1.620 177.843 176.094 0.215 0.000 1.058 184 V CA 2.447 64.840 62.300 0.155 0.000 1.064 184 V CB -0.768 31.147 31.823 0.154 0.000 0.675 184 V HN 0.376 nan 8.190 nan 0.000 0.461 185 D N 0.677 121.182 120.400 0.174 0.000 2.183 185 D HA -0.009 4.630 4.640 -0.001 0.000 0.203 185 D C 2.148 178.577 176.300 0.215 0.000 0.969 185 D CA 1.296 55.420 54.000 0.205 0.000 0.842 185 D CB -0.121 40.861 40.800 0.304 0.000 0.957 185 D HN 0.424 nan 8.370 nan 0.000 0.484 186 I N 0.176 120.892 120.570 0.242 0.000 2.353 186 I HA -0.188 3.982 4.170 -0.001 0.000 0.248 186 I C 2.314 178.575 176.117 0.239 0.000 1.119 186 I CA 0.635 62.061 61.300 0.211 0.000 1.417 186 I CB -0.915 37.203 38.000 0.197 0.000 1.078 186 I HN 0.285 nan 8.210 nan 0.000 0.421 187 W N 2.349 123.718 121.300 0.116 0.000 2.335 187 W HA -0.236 4.423 4.660 -0.001 0.000 0.311 187 W C 2.474 179.104 176.519 0.185 0.000 1.213 187 W CA 1.958 59.387 57.345 0.140 0.000 1.274 187 W CB -0.264 29.271 29.460 0.125 0.000 1.148 187 W HN 0.104 nan 8.180 nan 0.000 0.498 188 S N 1.172 117.117 115.700 0.409 0.000 2.383 188 S HA -0.200 4.270 4.470 -0.001 0.000 0.227 188 S C 1.699 176.429 174.600 0.218 0.000 1.026 188 S CA 1.315 59.740 58.200 0.374 0.000 0.981 188 S CB -0.752 62.623 63.200 0.292 0.000 0.818 188 S HN 0.171 nan 8.310 nan 0.000 0.472 189 L N 2.112 123.418 121.223 0.138 0.000 2.017 189 L HA 0.042 4.381 4.340 -0.001 0.000 0.208 189 L C 2.447 179.386 176.870 0.116 0.000 1.073 189 L CA 1.870 56.764 54.840 0.090 0.000 0.745 189 L CB -1.424 40.670 42.059 0.059 0.000 0.894 189 L HN 0.336 nan 8.230 nan 0.000 0.432 190 G N -1.355 107.490 108.800 0.075 0.000 2.491 190 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.218 190 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.218 190 G C 1.715 176.618 174.900 0.005 0.000 1.180 190 G CA 1.130 46.271 45.100 0.068 0.000 0.774 190 G HN 0.523 nan 8.290 nan 0.000 0.562 191 C N 0.558 119.802 119.300 -0.093 0.000 2.363 191 C HA -0.140 4.319 4.460 -0.001 0.000 0.274 191 C C 2.851 177.895 174.990 0.091 0.000 1.183 191 C CA 0.995 59.983 59.018 -0.050 0.000 1.771 191 C CB -1.066 26.752 27.740 0.130 0.000 2.059 191 C HN 0.502 nan 8.230 nan 0.000 0.455 192 I N -0.359 120.353 120.570 0.236 0.000 2.676 192 I HA -0.141 4.029 4.170 -0.001 0.000 0.259 192 I C 2.324 178.576 176.117 0.224 0.000 1.194 192 I CA 1.033 62.479 61.300 0.245 0.000 1.473 192 I CB -0.564 37.529 38.000 0.155 0.000 1.096 192 I HN 0.295 nan 8.210 nan 0.000 0.443 193 F N 2.496 122.455 119.950 0.014 0.000 2.098 193 F HA -0.092 4.434 4.527 -0.001 0.000 0.294 193 F C 2.535 178.296 175.800 -0.066 0.000 1.107 193 F CA 1.093 59.092 58.000 -0.001 0.000 1.234 193 F CB -0.914 38.074 39.000 -0.019 0.000 1.002 193 F HN 0.011 nan 8.300 nan 0.000 0.472 194 A N 0.258 122.897 122.820 -0.301 0.000 1.915 194 A HA -0.342 3.977 4.320 -0.001 0.000 0.220 194 A C 2.329 179.759 177.584 -0.257 0.000 1.198 194 A CA 2.334 54.105 52.037 -0.443 0.000 0.647 194 A CB -1.309 17.406 19.000 -0.476 0.000 0.825 194 A HN 0.622 nan 8.150 nan 0.000 0.456 195 E N -1.140 118.992 120.200 -0.113 0.000 2.072 195 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 195 E C 2.096 178.697 176.600 0.002 0.000 0.985 195 E CA 1.140 57.508 56.400 -0.052 0.000 0.801 195 E CB -0.187 29.549 29.700 0.060 0.000 0.750 195 E HN 0.651 nan 8.360 nan 0.000 0.452 196 M N -0.053 119.594 119.600 0.079 0.000 2.144 196 M HA -0.201 4.279 4.480 -0.001 0.000 0.260 196 M C 2.126 178.449 176.300 0.037 0.000 1.067 196 M CA 1.214 56.584 55.300 0.117 0.000 1.095 196 M CB 0.091 32.827 32.600 0.225 0.000 1.365 196 M HN 0.087 nan 8.290 nan 0.000 0.406 197 V N -0.761 119.125 119.914 -0.047 0.000 2.331 197 V HA -0.172 3.948 4.120 -0.001 0.000 0.242 197 V C 2.360 178.376 176.094 -0.131 0.000 1.034 197 V CA 2.090 64.326 62.300 -0.107 0.000 1.027 197 V CB -0.751 30.933 31.823 -0.232 0.000 0.667 197 V HN 0.604 nan 8.190 nan 0.000 0.457 198 T N -0.734 113.712 114.554 -0.180 0.000 3.163 198 T HA -0.124 4.225 4.350 -0.001 0.000 0.260 198 T C 1.145 175.777 174.700 -0.113 0.000 1.156 198 T CA 0.512 62.513 62.100 -0.164 0.000 1.072 198 T CB -0.629 68.110 68.868 -0.215 0.000 0.937 198 T HN 0.672 nan 8.240 nan 0.000 0.528 199 R N 0.003 120.457 120.500 -0.076 0.000 3.913 199 R HA -0.255 4.084 4.340 -0.001 0.000 0.308 199 R C 0.286 176.557 176.300 -0.047 0.000 1.225 199 R CA 1.380 57.454 56.100 -0.044 0.000 0.869 199 R CB -2.471 27.803 30.300 -0.044 0.000 1.266 199 R HN 0.807 nan 8.270 nan 0.000 0.534 200 R N -0.289 120.162 120.500 -0.081 0.000 2.799 200 R HA 0.713 5.052 4.340 -0.001 0.000 0.270 200 R C -1.231 174.987 176.300 -0.137 0.000 1.010 200 R CA -0.297 55.749 56.100 -0.090 0.000 0.916 200 R CB 1.447 31.677 30.300 -0.116 0.000 1.228 200 R HN 0.086 nan 8.270 nan 0.000 0.469 201 A N 1.959 124.679 122.820 -0.166 0.000 2.440 201 A HA 0.219 4.539 4.320 -0.001 0.000 0.251 201 A C 0.643 177.987 177.584 -0.400 0.000 1.089 201 A CA -0.612 51.266 52.037 -0.266 0.000 0.779 201 A CB 0.576 19.326 19.000 -0.417 0.000 1.022 201 A HN 0.697 nan 8.150 nan 0.000 0.492 202 L N 1.673 122.607 121.223 -0.482 0.000 2.095 202 L HA 0.232 4.571 4.340 -0.001 0.000 0.204 202 L C -0.005 176.528 176.870 -0.562 0.000 1.080 202 L CA 1.861 56.269 54.840 -0.720 0.000 0.759 202 L CB -0.280 41.072 42.059 -1.179 0.000 0.914 202 L HN 0.623 nan 8.230 nan 0.000 0.439 203 F N 0.656 120.372 119.950 -0.390 0.000 2.627 203 F HA 0.363 4.890 4.527 -0.001 0.000 0.344 203 F C -2.233 173.210 175.800 -0.595 0.000 1.505 203 F CA -2.611 55.194 58.000 -0.326 0.000 1.111 203 F CB 0.139 39.057 39.000 -0.138 0.000 1.585 203 F HN -0.016 nan 8.300 nan 0.000 0.582 204 P HA 0.169 nan 4.420 nan 0.000 0.252 204 P C 0.521 177.512 177.300 -0.514 0.000 1.727 204 P CA 0.449 62.675 63.100 -1.456 0.000 1.134 204 P CB 0.630 31.686 31.700 -1.074 0.000 1.876 205 G N 1.940 110.638 108.800 -0.170 0.000 2.476 205 G HA2 0.119 4.079 3.960 -0.001 0.000 0.269 205 G HA3 0.119 4.079 3.960 -0.001 0.000 0.269 205 G C 0.099 175.197 174.900 0.330 0.000 1.195 205 G CA -0.339 44.849 45.100 0.147 0.000 0.843 205 G HN 0.200 nan 8.290 nan 0.000 0.545 206 D N -1.497 119.011 120.400 0.179 0.000 2.389 206 D HA 0.196 4.836 4.640 -0.001 0.000 0.206 206 D C 1.059 177.416 176.300 0.095 0.000 1.055 206 D CA 0.756 54.846 54.000 0.150 0.000 0.856 206 D CB 0.560 41.416 40.800 0.094 0.000 0.957 206 D HN 0.507 nan 8.370 nan 0.000 0.509 207 S N -1.868 113.877 115.700 0.075 0.000 2.611 207 S HA 0.234 4.703 4.470 -0.001 0.000 0.268 207 S C 0.502 175.125 174.600 0.039 0.000 1.156 207 S CA -0.827 57.399 58.200 0.043 0.000 0.817 207 S CB 1.382 64.586 63.200 0.006 0.000 1.122 207 S HN -0.113 nan 8.310 nan 0.000 0.466 208 E N -0.067 120.154 120.200 0.035 0.000 2.068 208 E HA -0.233 4.117 4.350 -0.001 0.000 0.207 208 E C 1.658 178.259 176.600 0.002 0.000 1.032 208 E CA 2.113 58.532 56.400 0.033 0.000 0.839 208 E CB -0.313 29.414 29.700 0.045 0.000 0.758 208 E HN 0.586 nan 8.360 nan 0.000 0.457 209 I N 0.970 121.520 120.570 -0.033 0.000 2.439 209 I HA -0.199 3.971 4.170 -0.001 0.000 0.251 209 I C 1.785 177.773 176.117 -0.215 0.000 1.139 209 I CA 1.382 62.612 61.300 -0.117 0.000 1.438 209 I CB -0.106 37.788 38.000 -0.178 0.000 1.085 209 I HN 0.070 nan 8.210 nan 0.000 0.427 210 D N -0.284 120.042 120.400 -0.122 0.000 2.091 210 D HA -0.232 4.408 4.640 -0.001 0.000 0.199 210 D C 2.055 178.358 176.300 0.004 0.000 0.980 210 D CA 1.218 55.172 54.000 -0.077 0.000 0.831 210 D CB 0.011 40.803 40.800 -0.013 0.000 0.987 210 D HN 0.405 nan 8.370 nan 0.000 0.460 211 Q N 0.638 120.439 119.800 0.002 0.000 1.985 211 Q HA -0.139 4.201 4.340 -0.001 0.000 0.207 211 Q C 2.539 178.464 176.000 -0.125 0.000 0.996 211 Q CA 1.444 57.234 55.803 -0.021 0.000 0.851 211 Q CB -0.706 28.043 28.738 0.018 0.000 0.921 211 Q HN 0.308 nan 8.270 nan 0.000 0.418 212 L N -0.620 120.503 121.223 -0.168 0.000 2.123 212 L HA -0.273 4.066 4.340 -0.001 0.000 0.217 212 L C 2.060 178.537 176.870 -0.654 0.000 1.081 212 L CA 1.406 55.969 54.840 -0.461 0.000 0.772 212 L CB -0.306 41.569 42.059 -0.307 0.000 0.890 212 L HN 0.331 nan 8.230 nan 0.000 0.437 213 F N -0.678 119.014 119.950 -0.431 0.000 2.179 213 F HA -0.062 4.464 4.527 -0.001 0.000 0.292 213 F C 2.572 178.420 175.800 0.079 0.000 1.089 213 F CA 0.747 58.671 58.000 -0.126 0.000 1.295 213 F CB -0.625 38.406 39.000 0.053 0.000 1.041 213 F HN -0.151 nan 8.300 nan 0.000 0.487 214 R N 0.646 121.251 120.500 0.174 0.000 2.179 214 R HA -0.262 4.078 4.340 -0.001 0.000 0.238 214 R C 2.193 178.526 176.300 0.056 0.000 1.119 214 R CA 2.645 58.809 56.100 0.107 0.000 0.915 214 R CB -1.092 29.250 30.300 0.070 0.000 0.870 214 R HN 0.211 nan 8.270 nan 0.000 0.432 215 I N -0.271 120.130 120.570 -0.281 0.000 2.130 215 I HA -0.409 3.760 4.170 -0.001 0.000 0.241 215 I C 2.182 178.405 176.117 0.176 0.000 1.023 215 I CA 1.719 62.781 61.300 -0.398 0.000 1.293 215 I CB -0.555 37.181 38.000 -0.438 0.000 1.001 215 I HN 0.128 nan 8.210 nan 0.000 0.407 216 F N 0.904 120.968 119.950 0.190 0.000 2.126 216 F HA -0.199 4.327 4.527 -0.001 0.000 0.299 216 F C 2.672 178.691 175.800 0.366 0.000 1.096 216 F CA 1.855 60.020 58.000 0.276 0.000 1.255 216 F CB -1.025 38.017 39.000 0.069 0.000 0.997 216 F HN 0.196 nan 8.300 nan 0.000 0.479 217 R N -0.740 120.069 120.500 0.513 0.000 2.299 217 R HA 0.018 4.357 4.340 -0.001 0.000 0.197 217 R C 1.253 177.612 176.300 0.098 0.000 0.971 217 R CA 1.403 57.595 56.100 0.153 0.000 1.030 217 R CB -0.793 29.278 30.300 -0.381 0.000 0.932 217 R HN 0.070 nan 8.270 nan 0.000 0.477 218 T N 0.099 114.794 114.554 0.235 0.000 3.039 218 T HA 0.238 4.588 4.350 -0.001 0.000 0.250 218 T C 1.262 176.131 174.700 0.282 0.000 1.052 218 T CA 0.485 62.733 62.100 0.248 0.000 1.125 218 T CB 0.218 69.324 68.868 0.397 0.000 0.908 218 T HN 0.150 nan 8.240 nan 0.000 0.473 219 L N 0.168 121.588 121.223 0.329 0.000 2.966 219 L HA 0.419 4.758 4.340 -0.001 0.000 0.262 219 L C 0.969 178.040 176.870 0.335 0.000 1.165 219 L CA -0.327 54.669 54.840 0.261 0.000 0.978 219 L CB 0.331 42.445 42.059 0.093 0.000 1.337 219 L HN 0.402 nan 8.230 nan 0.000 0.563 220 G N 0.633 109.665 108.800 0.386 0.000 2.712 220 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.686 220 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.686 220 G C -0.278 174.774 174.900 0.253 0.000 1.321 220 G CA -0.737 44.557 45.100 0.322 0.000 0.813 220 G HN -0.053 nan 8.290 nan 0.000 0.599 221 T N 4.031 118.556 114.554 -0.049 0.000 2.814 221 T HA 0.514 4.863 4.350 -0.001 0.000 0.297 221 T C -1.830 172.632 174.700 -0.397 0.000 0.956 221 T CA -0.134 61.642 62.100 -0.540 0.000 1.123 221 T CB 1.178 69.657 68.868 -0.649 0.000 0.902 221 T HN 0.556 nan 8.240 nan 0.000 0.528 222 P HA 0.379 nan 4.420 nan 0.000 0.279 222 P C -0.893 176.200 177.300 -0.345 0.000 1.239 222 P CA -0.560 62.277 63.100 -0.439 0.000 0.789 222 P CB 0.674 31.954 31.700 -0.700 0.000 0.933 223 D N -0.393 119.893 120.400 -0.191 0.000 2.531 223 D HA 0.174 4.813 4.640 -0.001 0.000 0.244 223 D C 0.712 176.942 176.300 -0.118 0.000 1.090 223 D CA -0.709 53.181 54.000 -0.183 0.000 0.989 223 D CB 0.475 41.210 40.800 -0.109 0.000 1.433 223 D HN 0.061 nan 8.370 nan 0.000 0.492 224 E N -0.155 119.971 120.200 -0.123 0.000 2.219 224 E HA -0.100 4.250 4.350 -0.001 0.000 0.198 224 E C 1.949 178.548 176.600 -0.002 0.000 0.998 224 E CA 0.777 57.127 56.400 -0.083 0.000 0.818 224 E CB -0.180 29.474 29.700 -0.076 0.000 0.741 224 E HN 0.416 nan 8.360 nan 0.000 0.477 225 V N 0.771 120.689 119.914 0.006 0.000 2.244 225 V HA -0.227 3.892 4.120 -0.001 0.000 0.244 225 V C 2.589 178.730 176.094 0.079 0.000 1.042 225 V CA 1.726 64.047 62.300 0.035 0.000 1.006 225 V CB -0.788 31.048 31.823 0.021 0.000 0.641 225 V HN 0.082 nan 8.190 nan 0.000 0.446 226 V N -2.523 117.445 119.914 0.090 0.000 2.515 226 V HA -0.131 3.989 4.120 -0.001 0.000 0.250 226 V C 1.046 177.297 176.094 0.261 0.000 1.058 226 V CA 1.186 63.569 62.300 0.138 0.000 1.064 226 V CB -0.450 31.452 31.823 0.132 0.000 0.675 226 V HN 0.715 nan 8.190 nan 0.000 0.461 227 W N 2.227 123.522 121.300 -0.008 0.000 1.949 227 W HA 0.483 5.143 4.660 -0.001 0.000 0.299 227 W C -3.117 173.377 176.519 -0.041 0.000 0.959 227 W CA -3.539 53.806 57.345 0.000 0.000 1.665 227 W CB 0.413 29.847 29.460 -0.045 0.000 1.829 227 W HN 0.112 nan 8.180 nan 0.000 0.375 228 P HA 0.117 nan 4.420 nan 0.000 0.249 228 P C 0.968 178.284 177.300 0.026 0.000 1.140 228 P CA 2.450 65.611 63.100 0.102 0.000 0.803 228 P CB -0.028 31.748 31.700 0.127 0.000 0.745 229 G N 1.919 110.636 108.800 -0.138 0.000 2.192 229 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.193 229 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.193 229 G C 0.718 175.346 174.900 -0.454 0.000 0.999 229 G CA 0.020 44.989 45.100 -0.219 0.000 0.659 229 G HN 0.516 nan 8.290 nan 0.000 0.503 230 V N 1.649 121.136 119.914 -0.711 0.000 2.591 230 V HA 0.027 4.147 4.120 -0.001 0.000 0.249 230 V C 2.814 178.419 176.094 -0.814 0.000 1.053 230 V CA 3.485 65.162 62.300 -1.039 0.000 1.068 230 V CB -0.408 30.557 31.823 -1.429 0.000 0.689 230 V HN 1.011 nan 8.190 nan 0.000 0.462 231 T N -1.619 112.541 114.554 -0.657 0.000 3.098 231 T HA -0.024 4.325 4.350 -0.001 0.000 0.266 231 T C 1.128 175.795 174.700 -0.055 0.000 1.145 231 T CA 1.155 63.019 62.100 -0.393 0.000 1.092 231 T CB -0.537 68.265 68.868 -0.110 0.000 0.908 231 T HN 0.585 nan 8.240 nan 0.000 0.526 232 S N 1.063 116.663 115.700 -0.167 0.000 2.526 232 S HA 0.484 4.953 4.470 -0.001 0.000 0.245 232 S C 0.027 174.563 174.600 -0.106 0.000 1.103 232 S CA -0.693 57.447 58.200 -0.099 0.000 1.095 232 S CB -0.274 62.866 63.200 -0.099 0.000 0.826 232 S HN 0.448 nan 8.310 nan 0.000 0.468 233 M N 1.557 121.096 119.600 -0.102 0.000 2.436 233 M HA 0.354 4.833 4.480 -0.001 0.000 0.331 233 M C -1.984 174.293 176.300 -0.038 0.000 1.135 233 M CA -2.373 52.868 55.300 -0.098 0.000 0.987 233 M CB 1.436 33.933 32.600 -0.172 0.000 1.687 233 M HN -0.158 nan 8.290 nan 0.000 0.445 234 P HA -0.213 nan 4.420 nan 0.000 0.219 234 P C 0.298 177.580 177.300 -0.030 0.000 1.153 234 P CA 1.660 64.737 63.100 -0.039 0.000 0.865 234 P CB 0.217 31.891 31.700 -0.043 0.000 0.788 235 D N -4.246 116.156 120.400 0.003 0.000 2.503 235 D HA 0.057 4.697 4.640 -0.001 0.000 0.218 235 D C -0.022 176.297 176.300 0.032 0.000 1.183 235 D CA -0.304 53.708 54.000 0.019 0.000 0.827 235 D CB 0.222 41.062 40.800 0.066 0.000 1.034 235 D HN 0.223 nan 8.370 nan 0.000 0.510 236 Y N 2.294 122.520 120.300 -0.124 0.000 2.319 236 Y HA 0.204 4.753 4.550 -0.001 0.000 0.328 236 Y C -0.215 175.412 175.900 -0.455 0.000 1.133 236 Y CA -0.192 57.788 58.100 -0.200 0.000 1.265 236 Y CB 0.595 38.960 38.460 -0.159 0.000 1.218 236 Y HN -0.375 nan 8.280 nan 0.000 0.508 237 K N 6.983 126.361 120.400 -1.703 0.000 2.270 237 K HA 0.298 4.617 4.320 -0.001 0.000 0.255 237 K C -2.479 173.252 176.600 -1.448 0.000 0.936 237 K CA -1.939 53.509 56.287 -1.399 0.000 0.809 237 K CB 1.954 33.684 32.500 -1.283 0.000 1.131 237 K HN 0.392 nan 8.250 nan 0.000 0.427 238 P HA -0.092 nan 4.420 nan 0.000 0.237 238 P C 0.705 177.823 177.300 -0.303 0.000 1.178 238 P CA 0.710 63.515 63.100 -0.492 0.000 0.766 238 P CB 0.202 31.743 31.700 -0.264 0.000 0.876 239 S N -2.286 113.229 115.700 -0.308 0.000 2.562 239 S HA 0.041 4.510 4.470 -0.001 0.000 0.221 239 S C 0.640 175.246 174.600 0.011 0.000 0.975 239 S CA -0.174 57.949 58.200 -0.128 0.000 0.918 239 S CB -0.912 62.232 63.200 -0.094 0.000 0.772 239 S HN -0.132 nan 8.310 nan 0.000 0.531 240 F N 4.432 124.239 119.950 -0.239 0.000 2.571 240 F HA 0.328 4.854 4.527 -0.001 0.000 0.384 240 F C -2.025 173.531 175.800 -0.406 0.000 1.058 240 F CA -2.981 54.868 58.000 -0.252 0.000 1.200 240 F CB -0.496 38.358 39.000 -0.243 0.000 1.077 240 F HN 0.056 nan 8.300 nan 0.000 0.558 241 P HA -0.119 nan 4.420 nan 0.000 0.263 241 P C -0.337 176.490 177.300 -0.789 0.000 1.168 241 P CA 0.314 62.965 63.100 -0.748 0.000 0.759 241 P CB 0.315 31.115 31.700 -1.501 0.000 0.782 242 K N 3.466 123.580 120.400 -0.476 0.000 2.222 242 K HA 0.139 4.458 4.320 -0.001 0.000 0.243 242 K C -0.144 176.374 176.600 -0.137 0.000 1.160 242 K CA -0.156 55.961 56.287 -0.283 0.000 1.090 242 K CB 0.183 32.605 32.500 -0.130 0.000 1.694 242 K HN 0.467 nan 8.250 nan 0.000 0.361 243 W N 0.876 122.118 121.300 -0.097 0.000 2.313 243 W HA 0.351 5.011 4.660 -0.001 0.000 0.328 243 W C 0.634 177.141 176.519 -0.020 0.000 1.197 243 W CA -1.330 55.989 57.345 -0.045 0.000 1.235 243 W CB 0.497 29.941 29.460 -0.028 0.000 1.158 243 W HN 0.337 nan 8.180 nan 0.000 0.578 244 A N 3.004 125.977 122.820 0.254 0.000 2.264 244 A HA 0.627 4.946 4.320 -0.001 0.000 0.304 244 A C 0.033 177.706 177.584 0.148 0.000 1.100 244 A CA -0.846 51.279 52.037 0.147 0.000 0.839 244 A CB 0.576 19.636 19.000 0.100 0.000 1.121 244 A HN 0.641 nan 8.150 nan 0.000 0.496 245 R N 0.865 121.435 120.500 0.118 0.000 2.298 245 R HA 0.298 4.637 4.340 -0.001 0.000 0.310 245 R C -0.254 176.098 176.300 0.087 0.000 1.068 245 R CA -0.186 55.985 56.100 0.118 0.000 0.957 245 R CB 0.381 30.736 30.300 0.092 0.000 1.003 245 R HN 0.833 nan 8.270 nan 0.000 0.454 246 Q N 2.036 121.892 119.800 0.094 0.000 2.256 246 Q HA 0.219 4.558 4.340 -0.001 0.000 0.232 246 Q C -0.912 175.144 176.000 0.093 0.000 0.965 246 Q CA -0.933 54.912 55.803 0.069 0.000 0.908 246 Q CB 0.684 29.447 28.738 0.042 0.000 1.209 246 Q HN 0.482 nan 8.270 nan 0.000 0.489 247 D N 0.070 120.510 120.400 0.067 0.000 2.401 247 D HA -0.005 4.635 4.640 -0.001 0.000 0.254 247 D C -0.450 175.930 176.300 0.134 0.000 1.192 247 D CA 0.028 54.078 54.000 0.082 0.000 0.885 247 D CB 0.330 41.154 40.800 0.041 0.000 1.147 247 D HN 0.481 nan 8.370 nan 0.000 0.478 248 F N 1.935 121.852 119.950 -0.056 0.000 2.408 248 F HA -0.142 4.384 4.527 -0.001 0.000 0.300 248 F C 2.403 178.143 175.800 -0.101 0.000 1.090 248 F CA 0.845 58.793 58.000 -0.085 0.000 1.427 248 F CB -0.295 38.652 39.000 -0.089 0.000 1.070 248 F HN 0.383 nan 8.300 nan 0.000 0.549 249 S N -1.181 114.549 115.700 0.050 0.000 2.469 249 S HA -0.142 4.328 4.470 -0.001 0.000 0.238 249 S C 1.886 176.432 174.600 -0.090 0.000 0.998 249 S CA 0.639 58.815 58.200 -0.040 0.000 0.957 249 S CB -0.334 62.859 63.200 -0.011 0.000 0.764 249 S HN 0.317 nan 8.310 nan 0.000 0.514 250 K N 0.732 121.083 120.400 -0.082 0.000 2.305 250 K HA 0.192 4.512 4.320 -0.001 0.000 0.199 250 K C 1.713 178.210 176.600 -0.172 0.000 1.047 250 K CA 0.662 56.888 56.287 -0.101 0.000 0.976 250 K CB -0.006 32.457 32.500 -0.061 0.000 0.765 250 K HN 0.385 nan 8.250 nan 0.000 0.474 251 V N 0.768 120.520 119.914 -0.270 0.000 2.949 251 V HA -0.035 4.085 4.120 -0.001 0.000 0.245 251 V C 1.100 176.927 176.094 -0.444 0.000 1.086 251 V CA 0.571 62.641 62.300 -0.384 0.000 1.097 251 V CB 0.600 32.072 31.823 -0.585 0.000 0.762 251 V HN 0.012 nan 8.190 nan 0.000 0.470 252 V N -2.195 117.443 119.914 -0.460 0.000 2.464 252 V HA 0.381 4.500 4.120 -0.001 0.000 0.255 252 V C -1.761 174.160 176.094 -0.287 0.000 0.946 252 V CA -1.193 60.856 62.300 -0.417 0.000 0.988 252 V CB 0.607 32.088 31.823 -0.570 0.000 1.210 252 V HN 0.151 nan 8.190 nan 0.000 0.523 253 P HA -0.045 nan 4.420 nan 0.000 0.216 253 P C -1.175 176.052 177.300 -0.121 0.000 1.153 253 P CA 1.950 64.964 63.100 -0.143 0.000 0.858 253 P CB -1.116 30.511 31.700 -0.121 0.000 0.789 254 P HA -0.032 nan 4.420 nan 0.000 0.226 254 P C 0.472 177.723 177.300 -0.081 0.000 1.146 254 P CA 0.602 63.646 63.100 -0.093 0.000 0.773 254 P CB -0.208 31.436 31.700 -0.093 0.000 0.772 255 L N 0.997 122.148 121.223 -0.120 0.000 2.325 255 L HA 0.259 4.599 4.340 -0.001 0.000 0.279 255 L C 0.547 177.385 176.870 -0.053 0.000 1.054 255 L CA -0.918 53.858 54.840 -0.107 0.000 0.804 255 L CB 0.660 42.579 42.059 -0.233 0.000 1.200 255 L HN -0.123 nan 8.230 nan 0.000 0.436 256 D N 1.402 121.808 120.400 0.009 0.000 2.398 256 D HA 0.057 4.697 4.640 -0.001 0.000 0.264 256 D C 0.603 176.919 176.300 0.026 0.000 1.263 256 D CA -0.020 54.003 54.000 0.038 0.000 1.037 256 D CB 0.404 41.264 40.800 0.100 0.000 1.101 256 D HN 0.585 nan 8.370 nan 0.000 0.551 257 E N -0.979 119.250 120.200 0.048 0.000 2.072 257 E HA -0.130 4.219 4.350 -0.001 0.000 0.190 257 E C 1.299 177.940 176.600 0.069 0.000 0.982 257 E CA 0.818 57.244 56.400 0.044 0.000 0.803 257 E CB -0.010 29.715 29.700 0.041 0.000 0.755 257 E HN 0.429 nan 8.360 nan 0.000 0.453 258 D N 0.329 120.804 120.400 0.126 0.000 2.092 258 D HA -0.136 4.503 4.640 -0.001 0.000 0.193 258 D C 1.992 178.333 176.300 0.068 0.000 0.994 258 D CA 1.416 55.555 54.000 0.231 0.000 0.828 258 D CB -0.736 40.274 40.800 0.350 0.000 0.963 258 D HN 0.258 nan 8.370 nan 0.000 0.450 259 G N 0.570 109.236 108.800 -0.224 0.000 2.503 259 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.221 259 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.221 259 G C 1.684 176.390 174.900 -0.323 0.000 1.131 259 G CA 0.653 45.276 45.100 -0.795 0.000 0.756 259 G HN 0.258 nan 8.290 nan 0.000 0.572 260 R N 0.110 120.533 120.500 -0.127 0.000 2.161 260 R HA 0.076 4.415 4.340 -0.001 0.000 0.213 260 R C 2.892 179.246 176.300 0.090 0.000 1.055 260 R CA 0.931 57.039 56.100 0.013 0.000 0.996 260 R CB -0.232 30.095 30.300 0.044 0.000 0.901 260 R HN 0.460 nan 8.270 nan 0.000 0.456 261 S N 1.477 117.222 115.700 0.076 0.000 2.355 261 S HA -0.145 4.325 4.470 -0.001 0.000 0.222 261 S C 1.980 176.633 174.600 0.088 0.000 1.031 261 S CA 1.018 59.298 58.200 0.134 0.000 0.993 261 S CB -0.110 63.251 63.200 0.268 0.000 0.859 261 S HN 0.261 nan 8.310 nan 0.000 0.453 262 L N 1.090 122.247 121.223 -0.110 0.000 2.027 262 L HA 0.131 4.470 4.340 -0.001 0.000 0.206 262 L C 2.296 179.132 176.870 -0.057 0.000 1.074 262 L CA 1.784 56.414 54.840 -0.350 0.000 0.745 262 L CB -0.841 40.732 42.059 -0.811 0.000 0.898 262 L HN 0.464 nan 8.230 nan 0.000 0.433 263 L N -0.618 120.632 121.223 0.046 0.000 2.127 263 L HA -0.169 4.171 4.340 -0.001 0.000 0.211 263 L C 2.658 179.627 176.870 0.165 0.000 1.089 263 L CA 2.116 57.055 54.840 0.165 0.000 0.757 263 L CB -0.904 41.179 42.059 0.040 0.000 0.899 263 L HN 0.635 nan 8.230 nan 0.000 0.434 264 S N -1.298 114.454 115.700 0.087 0.000 2.377 264 S HA -0.202 4.267 4.470 -0.001 0.000 0.223 264 S C 1.852 176.411 174.600 -0.068 0.000 1.030 264 S CA 0.975 59.059 58.200 -0.194 0.000 0.970 264 S CB -0.509 62.459 63.200 -0.387 0.000 0.830 264 S HN 0.685 nan 8.310 nan 0.000 0.473 265 Q N 0.323 120.135 119.800 0.020 0.000 2.226 265 Q HA 0.052 4.391 4.340 -0.001 0.000 0.204 265 Q C 2.254 178.308 176.000 0.089 0.000 0.975 265 Q CA 1.507 57.360 55.803 0.084 0.000 0.866 265 Q CB -0.412 28.380 28.738 0.090 0.000 0.915 265 Q HN 0.627 nan 8.270 nan 0.000 0.440 266 M N 0.002 119.640 119.600 0.063 0.000 2.254 266 M HA -0.081 4.398 4.480 -0.001 0.000 0.265 266 M C 1.230 177.558 176.300 0.047 0.000 1.066 266 M CA 1.086 56.429 55.300 0.072 0.000 1.123 266 M CB 0.156 32.794 32.600 0.065 0.000 1.388 266 M HN 0.149 nan 8.290 nan 0.000 0.425 267 L N -0.353 120.843 121.223 -0.044 0.000 2.783 267 L HA 0.110 4.450 4.340 -0.001 0.000 0.236 267 L C 0.469 177.347 176.870 0.013 0.000 1.225 267 L CA -0.276 54.437 54.840 -0.212 0.000 1.026 267 L CB -0.851 41.059 42.059 -0.247 0.000 1.314 267 L HN 0.233 nan 8.230 nan 0.000 0.489 268 H N -0.593 118.497 119.070 0.034 0.000 2.610 268 H HA 0.002 4.558 4.556 -0.001 0.000 0.336 268 H C 0.304 175.643 175.328 0.018 0.000 1.087 268 H CA 0.309 56.352 56.048 -0.009 0.000 1.405 268 H CB 1.191 30.945 29.762 -0.014 0.000 1.460 268 H HN 0.069 nan 8.280 nan 0.000 0.538 269 Y N 1.713 121.978 120.300 -0.059 0.000 2.263 269 Y HA -0.144 4.405 4.550 -0.001 0.000 0.292 269 Y C 1.121 176.452 175.900 -0.948 0.000 1.130 269 Y CA 1.205 59.122 58.100 -0.305 0.000 1.179 269 Y CB 0.082 38.461 38.460 -0.135 0.000 0.998 269 Y HN 0.582 nan 8.280 nan 0.000 0.532 270 D N 0.270 120.411 120.400 -0.433 0.000 2.316 270 D HA 0.107 4.747 4.640 -0.001 0.000 0.245 270 D C -2.077 174.029 176.300 -0.323 0.000 1.171 270 D CA -2.496 51.041 54.000 -0.772 0.000 0.856 270 D CB 1.375 42.034 40.800 -0.236 0.000 1.090 270 D HN -0.042 nan 8.370 nan 0.000 0.476 271 P HA -0.116 nan 4.420 nan 0.000 0.219 271 P C 0.757 178.015 177.300 -0.069 0.000 1.146 271 P CA 0.823 63.854 63.100 -0.115 0.000 0.808 271 P CB 0.228 31.899 31.700 -0.048 0.000 0.779 272 N N -0.680 117.986 118.700 -0.056 0.000 2.396 272 N HA -0.083 4.657 4.740 -0.001 0.000 0.180 272 N C 1.227 176.681 175.510 -0.093 0.000 1.028 272 N CA 0.947 53.974 53.050 -0.038 0.000 0.893 272 N CB -0.081 38.408 38.487 0.004 0.000 0.967 272 N HN 0.242 nan 8.380 nan 0.000 0.440 273 K N 0.506 120.786 120.400 -0.200 0.000 2.355 273 K HA 0.112 4.431 4.320 -0.001 0.000 0.198 273 K C 0.570 176.880 176.600 -0.482 0.000 1.039 273 K CA -0.174 55.883 56.287 -0.383 0.000 1.075 273 K CB 1.041 33.201 32.500 -0.567 0.000 0.870 273 K HN 0.094 nan 8.250 nan 0.000 0.540 274 R N 2.073 122.413 120.500 -0.267 0.000 2.265 274 R HA 0.211 4.550 4.340 -0.001 0.000 0.314 274 R C -0.025 176.260 176.300 -0.025 0.000 1.053 274 R CA -0.195 55.844 56.100 -0.103 0.000 0.931 274 R CB 0.394 30.718 30.300 0.041 0.000 1.024 274 R HN 0.052 nan 8.270 nan 0.000 0.457 275 I N 3.502 124.080 120.570 0.014 0.000 2.752 275 I HA -0.091 4.078 4.170 -0.001 0.000 0.287 275 I C 0.455 176.620 176.117 0.080 0.000 1.188 275 I CA 0.560 61.888 61.300 0.047 0.000 1.427 275 I CB 0.880 38.928 38.000 0.080 0.000 1.365 275 I HN 0.806 nan 8.210 nan 0.000 0.585 276 S N 5.734 121.485 115.700 0.085 0.000 2.600 276 S HA 0.304 4.774 4.470 -0.001 0.000 0.265 276 S C 1.057 175.736 174.600 0.133 0.000 1.325 276 S CA 0.007 58.273 58.200 0.111 0.000 1.002 276 S CB 1.686 64.947 63.200 0.102 0.000 0.921 276 S HN 0.803 nan 8.310 nan 0.000 0.554 277 A N 2.450 125.367 122.820 0.162 0.000 1.898 277 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 277 A C 2.147 179.782 177.584 0.086 0.000 1.181 277 A CA 1.845 53.950 52.037 0.113 0.000 0.620 277 A CB -1.020 18.030 19.000 0.084 0.000 0.819 277 A HN 0.955 nan 8.150 nan 0.000 0.442 278 K N -0.071 120.389 120.400 0.100 0.000 2.032 278 K HA -0.083 4.236 4.320 -0.001 0.000 0.209 278 K C 2.064 178.728 176.600 0.106 0.000 1.048 278 K CA 1.629 57.967 56.287 0.086 0.000 0.927 278 K CB -0.412 32.145 32.500 0.094 0.000 0.712 278 K HN 0.354 nan 8.250 nan 0.000 0.441 279 A N 0.520 123.412 122.820 0.121 0.000 1.898 279 A HA -0.026 4.293 4.320 -0.001 0.000 0.216 279 A C 2.345 180.052 177.584 0.204 0.000 1.181 279 A CA 1.766 53.889 52.037 0.143 0.000 0.620 279 A CB -1.043 18.031 19.000 0.124 0.000 0.819 279 A HN 0.439 nan 8.150 nan 0.000 0.442 280 A N -0.191 122.752 122.820 0.204 0.000 1.986 280 A HA -0.135 4.185 4.320 -0.001 0.000 0.220 280 A C 2.135 179.991 177.584 0.452 0.000 1.171 280 A CA 1.626 53.835 52.037 0.287 0.000 0.640 280 A CB -0.624 18.514 19.000 0.230 0.000 0.811 280 A HN 0.499 nan 8.150 nan 0.000 0.451 281 L N -1.178 120.218 121.223 0.290 0.000 2.141 281 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 281 L C 2.910 180.026 176.870 0.409 0.000 1.094 281 L CA 0.917 55.916 54.840 0.265 0.000 0.763 281 L CB -0.416 41.679 42.059 0.060 0.000 0.908 281 L HN 0.446 nan 8.230 nan 0.000 0.437 282 A N -1.867 121.140 122.820 0.311 0.000 2.168 282 A HA -0.140 4.180 4.320 -0.001 0.000 0.215 282 A C 1.106 178.880 177.584 0.316 0.000 1.152 282 A CA 0.254 52.450 52.037 0.265 0.000 0.716 282 A CB -0.758 18.348 19.000 0.178 0.000 0.794 282 A HN 0.356 nan 8.150 nan 0.000 0.465 283 H N 0.360 119.611 119.070 0.301 0.000 2.848 283 H HA 0.121 4.676 4.556 -0.001 0.000 0.341 283 H C -1.893 173.535 175.328 0.167 0.000 1.060 283 H CA -1.366 54.807 56.048 0.209 0.000 1.444 283 H CB 1.188 31.064 29.762 0.190 0.000 1.446 283 H HN 0.013 nan 8.280 nan 0.000 0.583 284 P HA -0.159 nan 4.420 nan 0.000 0.221 284 P C 1.339 178.712 177.300 0.122 0.000 1.145 284 P CA 0.713 63.839 63.100 0.043 0.000 0.795 284 P CB -0.236 31.411 31.700 -0.087 0.000 0.775 285 F N -0.548 119.483 119.950 0.136 0.000 2.307 285 F HA -0.139 4.387 4.527 -0.001 0.000 0.301 285 F C 1.232 176.875 175.800 -0.262 0.000 1.076 285 F CA 1.294 59.232 58.000 -0.103 0.000 1.383 285 F CB -0.547 38.300 39.000 -0.256 0.000 1.055 285 F HN -0.175 nan 8.300 nan 0.000 0.526 286 F N -0.144 119.770 119.950 -0.060 0.000 2.727 286 F HA 0.170 4.696 4.527 -0.001 0.000 0.302 286 F C 2.165 177.802 175.800 -0.272 0.000 1.097 286 F CA 0.012 57.846 58.000 -0.277 0.000 1.330 286 F CB -0.955 37.977 39.000 -0.112 0.000 1.084 286 F HN -0.030 nan 8.300 nan 0.000 0.578 287 Q N 0.726 120.508 119.800 -0.029 0.000 2.077 287 Q HA -0.211 4.129 4.340 -0.001 0.000 0.206 287 Q C 1.166 177.107 176.000 -0.099 0.000 0.989 287 Q CA 1.957 57.734 55.803 -0.042 0.000 0.853 287 Q CB -0.076 28.649 28.738 -0.020 0.000 0.907 287 Q HN 0.384 nan 8.270 nan 0.000 0.418 288 D N -0.499 119.819 120.400 -0.135 0.000 2.395 288 D HA -0.003 4.637 4.640 -0.001 0.000 0.226 288 D C 0.206 176.403 176.300 -0.172 0.000 1.146 288 D CA -0.198 53.723 54.000 -0.132 0.000 0.830 288 D CB -0.370 40.364 40.800 -0.109 0.000 0.958 288 D HN 0.079 nan 8.370 nan 0.000 0.501 289 V N 1.457 121.229 119.914 -0.237 0.000 2.694 289 V HA 0.280 4.400 4.120 -0.001 0.000 0.306 289 V C 0.325 176.298 176.094 -0.202 0.000 1.054 289 V CA 0.779 62.913 62.300 -0.277 0.000 1.161 289 V CB 0.568 32.090 31.823 -0.502 0.000 0.916 289 V HN 0.521 nan 8.190 nan 0.000 0.490 290 T N 3.348 117.816 114.554 -0.144 0.000 2.676 290 T HA 0.527 4.876 4.350 -0.001 0.000 0.269 290 T C -0.281 174.385 174.700 -0.057 0.000 0.952 290 T CA -0.776 61.270 62.100 -0.089 0.000 1.040 290 T CB 1.645 70.471 68.868 -0.071 0.000 1.352 290 T HN 0.689 nan 8.240 nan 0.000 0.554 291 K N 2.123 122.503 120.400 -0.033 0.000 3.157 291 K HA 0.297 4.616 4.320 -0.001 0.000 0.173 291 K C -2.607 173.987 176.600 -0.010 0.000 1.127 291 K CA -1.290 54.993 56.287 -0.007 0.000 0.849 291 K CB 0.730 33.235 32.500 0.008 0.000 1.038 291 K HN 0.574 nan 8.250 nan 0.000 0.603 292 P HA 0.099 nan 4.420 nan 0.000 0.274 292 P C 0.029 177.322 177.300 -0.012 0.000 1.246 292 P CA -0.557 62.530 63.100 -0.022 0.000 0.795 292 P CB 1.051 32.730 31.700 -0.036 0.000 1.006 293 V N -1.230 118.687 119.914 0.006 0.000 2.743 293 V HA 0.551 4.670 4.120 -0.001 0.000 0.301 293 V C -2.381 173.749 176.094 0.060 0.000 1.057 293 V CA -1.936 60.379 62.300 0.025 0.000 1.006 293 V CB 0.488 32.330 31.823 0.032 0.000 1.024 293 V HN 0.499 nan 8.190 nan 0.000 0.473 294 P HA 0.261 nan 4.420 nan 0.000 0.282 294 P C -1.211 176.276 177.300 0.312 0.000 1.249 294 P CA -0.041 63.218 63.100 0.266 0.000 0.806 294 P CB 0.522 32.187 31.700 -0.059 0.000 0.984 295 H N 2.719 121.947 119.070 0.265 0.000 2.969 295 H HA 0.353 4.909 4.556 -0.001 0.000 0.269 295 H C -0.299 175.148 175.328 0.198 0.000 1.223 295 H CA -0.173 55.961 56.048 0.143 0.000 1.400 295 H CB -0.992 28.807 29.762 0.062 0.000 1.500 295 H HN 0.169 nan 8.280 nan 0.000 0.486 296 L N 0.000 121.256 121.223 0.055 0.000 2.949 296 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 296 L CA 0.000 54.855 54.840 0.025 0.000 0.813 296 L CB 0.000 41.985 42.059 -0.124 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502