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 2ba0_1_F DATA FIRST_RESID 7 DATA SEQUENCE KPEKLIVDGL RLDGRKFDEL RPIKIEASVL KRADGSCYLE MGKNKVIAAV DATA SEQUENCE FGPREVHPRH LQDPSKAIIR YRYNMAPFSV EERKRPGPDR RSIEISKVSK DATA SEQUENCE EAFEAVIMKE LFPRSAIDIF VEVLQADAGS RTACLNAASV ALVDAGVPMK DATA SEQUENCE GMITSVAVGK ADGQLVLDPM KEEDNFGEAD MPFAFLIRNG KIESIALLQM DATA SEQUENCE DGRMTRDEVK QAIELAKKGA LQIYEMQREA ILRRYIEVGE EMDEIT 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.352 176.600 -0.413 0.000 0.988 7 K CA 0.000 56.008 56.287 -0.464 0.000 0.838 7 K CB 0.000 32.332 32.500 -0.280 0.000 1.064 8 P HA 0.396 nan 4.420 nan 0.000 0.296 8 P C -1.676 175.512 177.300 -0.187 0.000 1.301 8 P CA -0.297 62.636 63.100 -0.277 0.000 0.862 8 P CB 1.799 33.383 31.700 -0.193 0.000 1.046 9 E N 1.947 122.087 120.200 -0.100 0.000 2.191 9 E HA 0.279 4.629 4.350 -0.000 0.000 0.263 9 E C -1.031 175.552 176.600 -0.030 0.000 0.881 9 E CA -0.794 55.568 56.400 -0.062 0.000 0.757 9 E CB 0.464 30.132 29.700 -0.053 0.000 1.147 9 E HN 0.194 nan 8.360 nan 0.000 0.414 10 K N 4.166 124.558 120.400 -0.013 0.000 5.898 10 K HA -0.136 4.184 4.320 -0.000 0.000 0.595 10 K C 0.255 176.864 176.600 0.016 0.000 1.356 10 K CA 0.334 56.623 56.287 0.003 0.000 1.535 10 K CB -1.260 31.240 32.500 0.001 0.000 1.834 10 K HN 0.785 nan 8.250 nan 0.000 0.372 11 L N 1.283 122.525 121.223 0.031 0.000 2.341 11 L HA 0.053 4.393 4.340 -0.000 0.000 0.214 11 L C 1.094 177.994 176.870 0.049 0.000 1.115 11 L CA 0.567 55.437 54.840 0.050 0.000 0.820 11 L CB 0.117 42.219 42.059 0.072 0.000 0.944 11 L HN 0.368 nan 8.230 nan 0.000 0.452 12 I N 1.014 121.608 120.570 0.041 0.000 2.621 12 I HA 0.210 4.380 4.170 -0.000 0.000 0.276 12 I C -0.254 175.882 176.117 0.031 0.000 1.118 12 I CA -0.257 61.068 61.300 0.042 0.000 1.159 12 I CB 1.231 39.255 38.000 0.041 0.000 1.357 12 I HN -0.276 nan 8.210 nan 0.000 0.513 13 V N 6.032 125.964 119.914 0.030 0.000 2.407 13 V HA 0.378 4.498 4.120 -0.000 0.000 0.278 13 V C 0.285 176.395 176.094 0.026 0.000 1.037 13 V CA 0.139 62.453 62.300 0.023 0.000 0.900 13 V CB 0.892 32.726 31.823 0.019 0.000 0.983 13 V HN 0.768 nan 8.190 nan 0.000 0.459 14 D N 4.918 125.330 120.400 0.021 0.000 2.701 14 D HA -0.191 4.449 4.640 -0.000 0.000 0.235 14 D C 1.160 177.479 176.300 0.031 0.000 1.155 14 D CA 1.668 55.682 54.000 0.022 0.000 0.649 14 D CB -1.344 39.468 40.800 0.020 0.000 1.050 14 D HN 1.627 nan 8.370 nan 0.000 0.425 15 G N -1.582 107.240 108.800 0.036 0.000 2.189 15 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.267 15 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 15 G C 0.278 175.223 174.900 0.074 0.000 0.975 15 G CA 0.672 45.806 45.100 0.056 0.000 0.644 15 G HN 0.524 nan 8.290 nan 0.000 0.537 16 L N -0.587 120.671 121.223 0.058 0.000 2.354 16 L HA 0.677 5.017 4.340 -0.000 0.000 0.264 16 L C 0.872 177.776 176.870 0.057 0.000 1.008 16 L CA -1.350 53.525 54.840 0.059 0.000 0.819 16 L CB 1.679 43.764 42.059 0.044 0.000 1.339 16 L HN 0.058 nan 8.230 nan 0.000 0.420 17 R N 0.555 121.091 120.500 0.060 0.000 2.549 17 R HA 0.293 4.633 4.340 -0.000 0.000 0.259 17 R C 0.659 176.988 176.300 0.048 0.000 1.095 17 R CA -0.911 55.224 56.100 0.058 0.000 1.148 17 R CB 0.618 30.957 30.300 0.066 0.000 1.181 17 R HN 0.354 nan 8.270 nan 0.000 0.571 18 L N 1.248 122.501 121.223 0.050 0.000 2.079 18 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 18 L C 1.540 178.434 176.870 0.040 0.000 1.081 18 L CA 1.949 56.816 54.840 0.044 0.000 0.752 18 L CB -0.834 41.256 42.059 0.052 0.000 0.896 18 L HN 0.745 nan 8.230 nan 0.000 0.433 19 D N -2.146 118.280 120.400 0.042 0.000 2.349 19 D HA 0.173 4.813 4.640 -0.000 0.000 0.224 19 D C 1.577 177.896 176.300 0.031 0.000 1.029 19 D CA 0.762 54.783 54.000 0.036 0.000 0.879 19 D CB 0.011 40.833 40.800 0.037 0.000 0.906 19 D HN 0.258 nan 8.370 nan 0.000 0.528 20 G N 0.526 109.345 108.800 0.032 0.000 2.195 20 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.246 20 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.246 20 G C 0.428 175.345 174.900 0.028 0.000 0.984 20 G CA 0.093 45.210 45.100 0.029 0.000 0.633 20 G HN 0.701 nan 8.290 nan 0.000 0.525 21 R N 0.575 121.093 120.500 0.029 0.000 2.543 21 R HA 0.726 5.066 4.340 -0.000 0.000 0.268 21 R C 0.337 176.657 176.300 0.034 0.000 1.067 21 R CA -0.627 55.486 56.100 0.021 0.000 1.142 21 R CB 1.131 31.436 30.300 0.009 0.000 1.110 21 R HN 0.179 nan 8.270 nan 0.000 0.549 22 K N 0.332 120.741 120.400 0.015 0.000 2.140 22 K HA 0.048 4.368 4.320 -0.000 0.000 0.237 22 K C 1.119 177.742 176.600 0.038 0.000 1.045 22 K CA -0.185 56.126 56.287 0.039 0.000 0.896 22 K CB 0.200 32.691 32.500 -0.016 0.000 1.122 22 K HN 0.641 nan 8.250 nan 0.000 0.503 23 F N 0.773 120.733 119.950 0.016 0.000 2.234 23 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 23 F C 1.091 176.901 175.800 0.017 0.000 1.087 23 F CA 0.843 58.855 58.000 0.019 0.000 1.340 23 F CB -0.159 38.851 39.000 0.017 0.000 1.031 23 F HN 0.456 nan 8.300 nan 0.000 0.500 24 D N -0.103 119.645 120.400 -1.086 0.000 2.587 24 D HA 0.143 4.783 4.640 -0.000 0.000 0.233 24 D C -0.451 175.634 176.300 -0.358 0.000 1.213 24 D CA -0.074 53.447 54.000 -0.800 0.000 0.827 24 D CB -0.337 39.775 40.800 -1.146 0.000 1.006 24 D HN 0.367 nan 8.370 nan 0.000 0.490 25 E N 0.230 120.302 120.200 -0.213 0.000 2.222 25 E HA 0.436 4.786 4.350 -0.000 0.000 0.267 25 E C -0.436 176.131 176.600 -0.054 0.000 0.884 25 E CA -0.736 55.595 56.400 -0.116 0.000 0.764 25 E CB 1.598 31.244 29.700 -0.090 0.000 1.169 25 E HN 0.088 nan 8.360 nan 0.000 0.413 26 L N 2.641 123.843 121.223 -0.036 0.000 2.475 26 L HA 0.395 4.735 4.340 -0.000 0.000 0.250 26 L C 1.056 177.926 176.870 0.000 0.000 1.224 26 L CA -0.323 54.513 54.840 -0.007 0.000 0.821 26 L CB 0.399 42.458 42.059 -0.001 0.000 1.141 26 L HN 0.429 nan 8.230 nan 0.000 0.494 27 R N 0.549 121.056 120.500 0.012 0.000 2.596 27 R HA 0.354 4.693 4.340 -0.000 0.000 0.267 27 R C -2.269 174.039 176.300 0.014 0.000 1.026 27 R CA -1.676 54.434 56.100 0.016 0.000 1.087 27 R CB 0.416 30.730 30.300 0.023 0.000 1.132 27 R HN 0.398 nan 8.270 nan 0.000 0.531 28 P HA 0.008 nan 4.420 nan 0.000 0.265 28 P C -0.704 176.605 177.300 0.016 0.000 1.193 28 P CA 0.762 63.871 63.100 0.015 0.000 0.765 28 P CB 0.537 32.248 31.700 0.019 0.000 0.823 29 I N 2.437 123.015 120.570 0.014 0.000 2.608 29 I HA 0.403 4.573 4.170 -0.000 0.000 0.295 29 I C 0.323 176.448 176.117 0.014 0.000 1.049 29 I CA -0.783 60.524 61.300 0.010 0.000 1.063 29 I CB 2.654 40.660 38.000 0.011 0.000 1.248 29 I HN 0.139 nan 8.210 nan 0.000 0.424 30 K N 6.349 126.754 120.400 0.008 0.000 2.443 30 K HA 0.697 5.017 4.320 -0.000 0.000 0.252 30 K C -1.520 175.087 176.600 0.013 0.000 0.933 30 K CA -0.585 55.719 56.287 0.029 0.000 0.792 30 K CB 2.433 34.973 32.500 0.067 0.000 1.185 30 K HN 0.481 nan 8.250 nan 0.000 0.425 31 I N 2.788 123.381 120.570 0.037 0.000 2.499 31 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 31 I C -0.706 175.459 176.117 0.080 0.000 1.048 31 I CA -0.767 60.556 61.300 0.038 0.000 1.062 31 I CB 2.038 40.052 38.000 0.024 0.000 1.238 31 I HN 0.341 nan 8.210 nan 0.000 0.426 32 E N 5.084 125.356 120.200 0.119 0.000 2.216 32 E HA 0.586 4.936 4.350 -0.000 0.000 0.260 32 E C -0.814 175.856 176.600 0.116 0.000 0.880 32 E CA -0.565 55.914 56.400 0.131 0.000 0.765 32 E CB 2.584 32.395 29.700 0.186 0.000 1.174 32 E HN 0.684 nan 8.360 nan 0.000 0.417 33 A N 1.536 124.413 122.820 0.095 0.000 2.286 33 A HA 0.481 4.801 4.320 -0.000 0.000 0.286 33 A C 0.283 177.912 177.584 0.076 0.000 1.097 33 A CA -0.278 51.819 52.037 0.100 0.000 0.821 33 A CB 0.359 19.446 19.000 0.146 0.000 1.076 33 A HN 0.647 nan 8.150 nan 0.000 0.490 34 S N -0.669 115.071 115.700 0.066 0.000 3.484 34 S HA -0.126 4.343 4.470 -0.000 0.000 0.384 34 S C 0.675 175.276 174.600 0.001 0.000 0.932 34 S CA 0.526 58.737 58.200 0.019 0.000 1.293 34 S CB -1.557 61.629 63.200 -0.024 0.000 0.919 34 S HN 1.060 nan 8.310 nan 0.000 0.540 35 V N -0.279 119.644 119.914 0.015 0.000 3.621 35 V HA 0.237 4.357 4.120 -0.000 0.000 0.263 35 V C 0.762 176.851 176.094 -0.008 0.000 1.272 35 V CA 0.800 63.105 62.300 0.007 0.000 1.080 35 V CB 0.089 31.936 31.823 0.041 0.000 0.816 35 V HN 0.589 nan 8.190 nan 0.000 0.451 36 L N 0.223 121.439 121.223 -0.012 0.000 2.331 36 L HA 0.444 4.784 4.340 -0.000 0.000 0.275 36 L C 1.141 177.993 176.870 -0.031 0.000 1.022 36 L CA -0.168 54.662 54.840 -0.018 0.000 0.812 36 L CB 1.872 43.921 42.059 -0.016 0.000 1.257 36 L HN -0.052 nan 8.230 nan 0.000 0.435 37 K N 0.881 121.269 120.400 -0.019 0.000 2.202 37 K HA 0.038 4.358 4.320 -0.000 0.000 0.201 37 K C 1.750 178.344 176.600 -0.011 0.000 1.051 37 K CA 0.514 56.789 56.287 -0.019 0.000 0.977 37 K CB 0.337 32.829 32.500 -0.013 0.000 0.792 37 K HN 0.361 nan 8.250 nan 0.000 0.469 38 R N 0.735 121.243 120.500 0.014 0.000 2.236 38 R HA 0.203 4.543 4.340 -0.000 0.000 0.208 38 R C 0.026 176.357 176.300 0.051 0.000 1.036 38 R CA 0.597 56.734 56.100 0.062 0.000 1.001 38 R CB -0.062 30.303 30.300 0.110 0.000 0.896 38 R HN 0.219 nan 8.270 nan 0.000 0.464 39 A N 0.049 122.797 122.820 -0.121 0.000 2.279 39 A HA 0.216 4.536 4.320 -0.000 0.000 0.303 39 A C 0.261 177.624 177.584 -0.369 0.000 1.108 39 A CA -0.521 51.198 52.037 -0.530 0.000 0.830 39 A CB 0.545 19.183 19.000 -0.603 0.000 1.106 39 A HN 0.145 nan 8.150 nan 0.000 0.493 40 D N 0.326 120.443 120.400 -0.471 0.000 2.277 40 D HA 0.144 4.784 4.640 -0.000 0.000 0.208 40 D C 0.753 176.946 176.300 -0.178 0.000 0.962 40 D CA 1.658 55.517 54.000 -0.235 0.000 0.865 40 D CB 0.371 41.053 40.800 -0.197 0.000 0.939 40 D HN 0.700 nan 8.370 nan 0.000 0.510 41 G N -0.426 108.236 108.800 -0.231 0.000 2.732 41 G HA2 0.468 4.428 3.960 -0.000 0.000 0.296 41 G HA3 0.468 4.428 3.960 -0.000 0.000 0.296 41 G C -1.222 173.596 174.900 -0.137 0.000 1.448 41 G CA -0.342 44.681 45.100 -0.129 0.000 0.911 41 G HN 0.067 nan 8.290 nan 0.000 0.528 42 S N -1.732 113.933 115.700 -0.059 0.000 2.587 42 S HA 0.792 5.262 4.470 -0.000 0.000 0.269 42 S C -1.216 173.397 174.600 0.021 0.000 1.154 42 S CA -0.627 57.553 58.200 -0.033 0.000 0.824 42 S CB 1.608 64.786 63.200 -0.036 0.000 1.118 42 S HN 2.150 nan 8.310 nan 0.000 0.462 43 C N 1.473 120.800 119.300 0.045 0.000 3.090 43 C HA 0.748 5.208 4.460 -0.000 0.000 0.347 43 C C -2.079 172.982 174.990 0.118 0.000 1.147 43 C CA -0.460 58.604 59.018 0.077 0.000 1.305 43 C CB 0.570 28.342 27.740 0.053 0.000 1.692 43 C HN 1.072 nan 8.230 nan 0.000 0.506 44 Y N 6.326 126.640 120.300 0.024 0.000 2.352 44 Y HA 0.818 5.368 4.550 -0.000 0.000 0.339 44 Y C -1.035 174.886 175.900 0.036 0.000 0.992 44 Y CA -1.014 57.103 58.100 0.027 0.000 1.100 44 Y CB 1.148 39.621 38.460 0.021 0.000 1.192 44 Y HN 0.804 nan 8.280 nan 0.000 0.458 45 L N 6.303 127.123 121.223 -0.672 0.000 2.455 45 L HA 0.524 4.864 4.340 -0.000 0.000 0.264 45 L C -1.681 174.885 176.870 -0.508 0.000 0.968 45 L CA -0.480 54.108 54.840 -0.419 0.000 0.827 45 L CB 2.242 44.205 42.059 -0.160 0.000 1.317 45 L HN 0.831 nan 8.230 nan 0.000 0.407 46 E N 5.306 125.322 120.200 -0.307 0.000 2.187 46 E HA 0.478 4.828 4.350 -0.000 0.000 0.268 46 E C -1.020 175.540 176.600 -0.066 0.000 0.896 46 E CA -0.476 55.821 56.400 -0.171 0.000 0.766 46 E CB 2.881 32.536 29.700 -0.075 0.000 1.142 46 E HN 0.569 nan 8.360 nan 0.000 0.408 47 M N 3.112 122.693 119.600 -0.031 0.000 2.031 47 M HA 0.325 4.805 4.480 -0.000 0.000 0.273 47 M C 0.037 176.347 176.300 0.016 0.000 0.904 47 M CA 0.124 55.425 55.300 0.002 0.000 0.963 47 M CB 0.715 33.324 32.600 0.014 0.000 1.707 47 M HN 0.803 nan 8.290 nan 0.000 0.427 48 G N 3.445 112.257 108.800 0.020 0.000 2.527 48 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.268 48 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.268 48 G C 0.164 175.083 174.900 0.032 0.000 1.175 48 G CA 0.242 45.358 45.100 0.028 0.000 0.962 48 G HN 0.711 nan 8.290 nan 0.000 0.560 49 K N 1.259 121.682 120.400 0.037 0.000 2.525 49 K HA 0.047 4.367 4.320 -0.000 0.000 0.192 49 K C 0.860 177.488 176.600 0.045 0.000 1.029 49 K CA 0.321 56.634 56.287 0.044 0.000 1.029 49 K CB -0.262 32.266 32.500 0.047 0.000 0.814 49 K HN 0.430 nan 8.250 nan 0.000 0.503 50 N N 1.645 120.366 118.700 0.035 0.000 2.497 50 N HA 0.031 4.771 4.740 -0.000 0.000 0.268 50 N C -0.898 174.613 175.510 0.001 0.000 1.171 50 N CA 0.392 53.458 53.050 0.027 0.000 0.948 50 N CB 0.590 39.092 38.487 0.025 0.000 1.069 50 N HN -0.106 nan 8.380 nan 0.000 0.460 51 K N 2.072 122.479 120.400 0.011 0.000 2.604 51 K HA 0.330 4.650 4.320 -0.000 0.000 0.247 51 K C -1.226 175.364 176.600 -0.017 0.000 0.956 51 K CA -0.616 55.664 56.287 -0.012 0.000 0.896 51 K CB 1.461 34.041 32.500 0.134 0.000 1.131 51 K HN 0.302 nan 8.250 nan 0.000 0.440 52 V N 0.378 120.212 119.914 -0.134 0.000 3.001 52 V HA 0.710 4.829 4.120 -0.000 0.000 0.314 52 V C -0.707 175.354 176.094 -0.054 0.000 1.099 52 V CA -1.015 61.250 62.300 -0.058 0.000 0.989 52 V CB 2.095 33.899 31.823 -0.032 0.000 1.040 52 V HN 0.743 nan 8.190 nan 0.000 0.434 53 I N 2.323 122.916 120.570 0.038 0.000 2.533 53 I HA 0.866 5.036 4.170 -0.000 0.000 0.290 53 I C -0.171 175.976 176.117 0.049 0.000 1.056 53 I CA -0.668 60.687 61.300 0.093 0.000 1.057 53 I CB 1.716 39.819 38.000 0.172 0.000 1.240 53 I HN 1.156 nan 8.210 nan 0.000 0.423 54 A N 5.930 128.775 122.820 0.041 0.000 2.342 54 A HA 0.954 5.274 4.320 -0.000 0.000 0.323 54 A C -1.025 176.562 177.584 0.004 0.000 1.125 54 A CA -0.369 51.672 52.037 0.008 0.000 0.785 54 A CB 1.512 20.506 19.000 -0.009 0.000 1.221 54 A HN 0.891 nan 8.150 nan 0.000 0.463 55 A N 1.303 124.132 122.820 0.014 0.000 2.435 55 A HA 0.760 5.080 4.320 -0.000 0.000 0.304 55 A C -1.164 176.389 177.584 -0.052 0.000 1.064 55 A CA -0.503 51.516 52.037 -0.030 0.000 0.727 55 A CB 1.593 20.641 19.000 0.080 0.000 1.284 55 A HN 1.264 nan 8.150 nan 0.000 0.415 56 V N 1.501 121.255 119.914 -0.267 0.000 2.638 56 V HA 0.474 4.593 4.120 -0.000 0.000 0.306 56 V C -1.483 174.327 176.094 -0.474 0.000 1.052 56 V CA -0.230 61.941 62.300 -0.215 0.000 0.885 56 V CB 1.532 33.247 31.823 -0.180 0.000 0.999 56 V HN 0.731 nan 8.190 nan 0.000 0.424 57 F N 3.146 123.115 119.950 0.031 0.000 2.291 57 F HA 0.586 5.113 4.527 -0.000 0.000 0.368 57 F C 1.325 177.103 175.800 -0.037 0.000 1.085 57 F CA -0.575 57.435 58.000 0.017 0.000 1.165 57 F CB 1.046 40.086 39.000 0.067 0.000 1.429 57 F HN 0.659 nan 8.300 nan 0.000 0.503 58 G N 3.901 112.678 108.800 -0.039 0.000 2.971 58 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.227 58 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.227 58 G C -2.264 172.559 174.900 -0.128 0.000 1.214 58 G CA -1.024 44.010 45.100 -0.110 0.000 0.854 58 G HN 0.397 nan 8.290 nan 0.000 0.566 59 P HA -0.017 nan 4.420 nan 0.000 0.251 59 P C -0.087 177.137 177.300 -0.126 0.000 1.154 59 P CA 0.827 63.737 63.100 -0.318 0.000 0.805 59 P CB -0.082 31.135 31.700 -0.806 0.000 0.759 60 R N 1.723 122.193 120.500 -0.049 0.000 2.828 60 R HA 0.525 4.865 4.340 -0.000 0.000 0.264 60 R C -0.082 176.203 176.300 -0.026 0.000 1.022 60 R CA -1.156 54.938 56.100 -0.010 0.000 1.021 60 R CB 1.221 31.541 30.300 0.033 0.000 1.163 60 R HN 0.235 nan 8.270 nan 0.000 0.494 61 E N 1.761 121.930 120.200 -0.052 0.000 2.217 61 E HA 0.060 4.409 4.350 -0.000 0.000 0.279 61 E C -0.489 176.015 176.600 -0.161 0.000 1.068 61 E CA -0.452 55.879 56.400 -0.116 0.000 0.882 61 E CB 1.126 30.716 29.700 -0.183 0.000 1.039 61 E HN 0.431 nan 8.360 nan 0.000 0.418 62 V N 6.461 126.314 119.914 -0.102 0.000 2.585 62 V HA -0.041 4.079 4.120 -0.000 0.000 0.296 62 V C 0.526 176.556 176.094 -0.108 0.000 1.035 62 V CA 0.270 62.534 62.300 -0.060 0.000 1.084 62 V CB 0.996 32.803 31.823 -0.026 0.000 0.953 62 V HN 0.844 nan 8.190 nan 0.000 0.483 63 H N 6.015 125.100 119.070 0.026 0.000 2.388 63 H HA 0.249 4.805 4.556 -0.000 0.000 0.304 63 H C -1.436 173.924 175.328 0.052 0.000 1.049 63 H CA 0.821 56.888 56.048 0.033 0.000 1.371 63 H CB -0.437 29.341 29.762 0.026 0.000 1.436 63 H HN 0.621 nan 8.280 nan 0.000 0.544 64 P HA 0.076 nan 4.420 nan 0.000 0.266 64 P C -0.065 177.354 177.300 0.198 0.000 1.419 64 P CA 0.117 63.352 63.100 0.225 0.000 1.112 64 P CB -0.365 31.502 31.700 0.277 0.000 1.438 65 R N 2.336 122.935 120.500 0.165 0.000 3.345 65 R HA -0.101 4.239 4.340 -0.000 0.000 0.211 65 R C 1.383 177.768 176.300 0.143 0.000 1.921 65 R CA 0.423 56.591 56.100 0.114 0.000 1.609 65 R CB -0.743 29.614 30.300 0.094 0.000 1.039 65 R HN 0.692 nan 8.270 nan 0.000 0.537 66 H N -2.451 116.638 119.070 0.031 0.000 3.241 66 H HA 0.128 4.684 4.556 -0.000 0.000 0.260 66 H C 1.117 176.459 175.328 0.023 0.000 1.084 66 H CA -0.102 55.960 56.048 0.025 0.000 1.203 66 H CB 0.211 29.986 29.762 0.023 0.000 1.524 66 H HN 0.192 nan 8.280 nan 0.000 0.521 67 L N 0.807 121.770 121.223 -0.434 0.000 2.664 67 L HA 0.187 4.527 4.340 -0.000 0.000 0.233 67 L C 0.900 177.686 176.870 -0.139 0.000 1.113 67 L CA -0.001 54.621 54.840 -0.363 0.000 0.896 67 L CB 0.481 42.303 42.059 -0.394 0.000 1.163 67 L HN 0.108 nan 8.230 nan 0.000 0.497 68 Q N 1.817 121.570 119.800 -0.079 0.000 2.262 68 Q HA -0.028 4.312 4.340 -0.000 0.000 0.272 68 Q C -0.475 175.514 176.000 -0.018 0.000 1.076 68 Q CA 0.031 55.815 55.803 -0.031 0.000 0.905 68 Q CB 0.635 29.368 28.738 -0.009 0.000 1.182 68 Q HN 0.039 nan 8.270 nan 0.000 0.390 69 D N 5.504 125.898 120.400 -0.010 0.000 2.264 69 D HA 0.146 4.786 4.640 -0.000 0.000 0.250 69 D C -1.793 174.513 176.300 0.009 0.000 1.113 69 D CA -2.039 51.961 54.000 0.000 0.000 0.871 69 D CB 1.598 42.401 40.800 0.004 0.000 1.167 69 D HN 0.442 nan 8.370 nan 0.000 0.447 70 P HA -0.013 nan 4.420 nan 0.000 0.240 70 P C 0.777 178.084 177.300 0.011 0.000 1.190 70 P CA 0.331 63.438 63.100 0.012 0.000 0.781 70 P CB 0.396 32.102 31.700 0.010 0.000 0.931 71 S N -1.089 114.618 115.700 0.011 0.000 2.512 71 S HA 0.182 4.652 4.470 -0.000 0.000 0.216 71 S C 0.685 175.294 174.600 0.014 0.000 1.006 71 S CA -0.250 57.956 58.200 0.009 0.000 0.915 71 S CB -0.289 62.914 63.200 0.006 0.000 0.824 71 S HN 0.258 nan 8.310 nan 0.000 0.497 72 K N -0.618 119.798 120.400 0.026 0.000 2.614 72 K HA 0.744 5.064 4.320 -0.000 0.000 0.293 72 K C -1.304 175.335 176.600 0.066 0.000 1.045 72 K CA -0.949 55.365 56.287 0.045 0.000 0.880 72 K CB 0.733 33.257 32.500 0.039 0.000 1.552 72 K HN 0.046 nan 8.250 nan 0.000 0.404 73 A N 1.233 124.116 122.820 0.104 0.000 2.340 73 A HA 0.591 4.911 4.320 -0.000 0.000 0.268 73 A C 0.249 177.871 177.584 0.063 0.000 1.100 73 A CA -0.952 51.147 52.037 0.103 0.000 0.803 73 A CB -0.228 18.868 19.000 0.161 0.000 1.043 73 A HN 0.669 nan 8.150 nan 0.000 0.488 74 I N -0.267 120.325 120.570 0.038 0.000 2.488 74 I HA 0.577 4.747 4.170 -0.000 0.000 0.299 74 I C -0.810 175.321 176.117 0.023 0.000 0.984 74 I CA -0.782 60.532 61.300 0.023 0.000 1.250 74 I CB 1.080 39.082 38.000 0.003 0.000 1.389 74 I HN 0.258 nan 8.210 nan 0.000 0.488 75 I N 4.873 125.460 120.570 0.028 0.000 2.354 75 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 75 I C 0.071 176.199 176.117 0.019 0.000 0.989 75 I CA -0.411 60.907 61.300 0.030 0.000 1.188 75 I CB 1.301 39.340 38.000 0.066 0.000 1.342 75 I HN 0.719 nan 8.210 nan 0.000 0.457 76 R N 5.356 125.845 120.500 -0.017 0.000 2.534 76 R HA 0.536 4.876 4.340 -0.000 0.000 0.301 76 R C -1.554 174.692 176.300 -0.090 0.000 0.961 76 R CA -0.791 55.279 56.100 -0.050 0.000 0.871 76 R CB 2.740 32.983 30.300 -0.094 0.000 1.170 76 R HN 0.529 nan 8.270 nan 0.000 0.446 77 Y N 1.798 121.988 120.300 -0.183 0.000 2.442 77 Y HA 0.427 4.977 4.550 -0.000 0.000 0.344 77 Y C -0.959 174.848 175.900 -0.155 0.000 0.976 77 Y CA -0.876 57.111 58.100 -0.189 0.000 1.040 77 Y CB 1.875 40.307 38.460 -0.045 0.000 1.228 77 Y HN 0.366 nan 8.280 nan 0.000 0.451 78 R N 6.101 126.459 120.500 -0.236 0.000 2.518 78 R HA 0.191 4.531 4.340 -0.000 0.000 0.296 78 R C -2.277 174.051 176.300 0.048 0.000 1.080 78 R CA -0.606 55.488 56.100 -0.009 0.000 0.922 78 R CB 1.002 31.270 30.300 -0.054 0.000 1.184 78 R HN 0.854 nan 8.270 nan 0.000 0.445 79 Y N 4.164 124.532 120.300 0.114 0.000 2.308 79 Y HA 0.405 4.955 4.550 -0.000 0.000 0.329 79 Y C -0.953 174.986 175.900 0.066 0.000 1.111 79 Y CA -0.003 58.166 58.100 0.116 0.000 1.179 79 Y CB 1.037 39.622 38.460 0.208 0.000 1.201 79 Y HN 0.715 nan 8.280 nan 0.000 0.483 80 N N 6.338 124.817 118.700 -0.368 0.000 2.406 80 N HA 0.332 5.072 4.740 -0.000 0.000 0.283 80 N C -1.718 173.545 175.510 -0.412 0.000 1.074 80 N CA -0.752 52.145 53.050 -0.256 0.000 0.916 80 N CB 1.234 39.668 38.487 -0.089 0.000 1.639 80 N HN 0.661 nan 8.380 nan 0.000 0.485 81 M N 2.672 122.095 119.600 -0.294 0.000 2.157 81 M HA 0.391 4.871 4.480 -0.000 0.000 0.354 81 M C 0.272 176.417 176.300 -0.258 0.000 1.170 81 M CA -0.548 54.594 55.300 -0.265 0.000 1.060 81 M CB 1.476 33.991 32.600 -0.143 0.000 1.615 81 M HN 0.588 nan 8.290 nan 0.000 0.460 82 A N 5.676 128.281 122.820 -0.359 0.000 2.498 82 A HA 0.267 4.587 4.320 -0.000 0.000 0.239 82 A C -1.387 175.837 177.584 -0.601 0.000 1.068 82 A CA -1.118 50.553 52.037 -0.610 0.000 0.766 82 A CB -0.427 17.927 19.000 -1.076 0.000 1.003 82 A HN 0.660 nan 8.150 nan 0.000 0.497 83 P HA -0.199 nan 4.420 nan 0.000 0.217 83 P C 0.780 177.972 177.300 -0.180 0.000 1.148 83 P CA 1.685 64.632 63.100 -0.255 0.000 0.828 83 P CB -0.194 31.431 31.700 -0.124 0.000 0.783 84 F N -0.698 119.254 119.950 0.004 0.000 2.692 84 F HA 0.277 4.804 4.527 -0.000 0.000 0.303 84 F C 1.770 177.576 175.800 0.010 0.000 1.114 84 F CA 0.140 58.144 58.000 0.008 0.000 1.361 84 F CB -1.330 37.674 39.000 0.007 0.000 1.063 84 F HN -0.147 nan 8.300 nan 0.000 0.550 85 S N 0.069 115.744 115.700 -0.041 0.000 2.489 85 S HA 0.109 4.579 4.470 -0.000 0.000 0.228 85 S C 0.598 175.234 174.600 0.060 0.000 0.995 85 S CA 0.345 58.571 58.200 0.043 0.000 0.934 85 S CB -0.974 62.184 63.200 -0.071 0.000 0.771 85 S HN 0.285 nan 8.310 nan 0.000 0.522 86 V N -1.948 117.994 119.914 0.046 0.000 2.960 86 V HA 0.567 4.687 4.120 -0.000 0.000 0.315 86 V C 1.057 177.184 176.094 0.055 0.000 1.087 86 V CA -0.985 61.343 62.300 0.046 0.000 0.982 86 V CB 1.492 33.332 31.823 0.027 0.000 1.039 86 V HN 0.136 nan 8.190 nan 0.000 0.437 87 E N 0.896 121.126 120.200 0.049 0.000 2.108 87 E HA -0.251 4.099 4.350 -0.000 0.000 0.203 87 E C 0.916 177.543 176.600 0.045 0.000 1.022 87 E CA 2.285 58.714 56.400 0.047 0.000 0.823 87 E CB 0.205 29.930 29.700 0.040 0.000 0.744 87 E HN 0.869 nan 8.360 nan 0.000 0.456 88 E N 0.393 120.615 120.200 0.038 0.000 2.133 88 E HA 0.099 4.449 4.350 -0.000 0.000 0.274 88 E C -0.844 175.775 176.600 0.032 0.000 0.930 88 E CA -0.754 55.666 56.400 0.034 0.000 0.770 88 E CB 0.814 30.530 29.700 0.027 0.000 1.104 88 E HN -0.034 nan 8.360 nan 0.000 0.403 89 R N 4.158 124.681 120.500 0.038 0.000 2.485 89 R HA -0.100 4.240 4.340 -0.000 0.000 0.304 89 R C -0.461 175.849 176.300 0.016 0.000 0.934 89 R CA 0.663 56.784 56.100 0.035 0.000 1.102 89 R CB 0.261 30.586 30.300 0.042 0.000 0.906 89 R HN 0.493 nan 8.270 nan 0.000 0.407 90 K N 5.018 125.417 120.400 -0.001 0.000 2.234 90 K HA 0.099 4.419 4.320 -0.000 0.000 0.277 90 K C -0.132 176.457 176.600 -0.018 0.000 1.038 90 K CA -0.548 55.733 56.287 -0.010 0.000 0.888 90 K CB 0.752 33.240 32.500 -0.020 0.000 1.091 90 K HN 0.472 nan 8.250 nan 0.000 0.467 91 R N 5.738 126.235 120.500 -0.006 0.000 2.486 91 R HA 0.019 4.358 4.340 -0.000 0.000 0.303 91 R C -1.840 174.451 176.300 -0.015 0.000 0.958 91 R CA -0.888 55.208 56.100 -0.006 0.000 1.077 91 R CB 0.211 30.512 30.300 0.001 0.000 0.921 91 R HN 0.536 nan 8.270 nan 0.000 0.406 92 P HA 0.134 nan 4.420 nan 0.000 0.266 92 P C -0.305 176.987 177.300 -0.013 0.000 1.195 92 P CA 0.268 63.350 63.100 -0.029 0.000 0.768 92 P CB 0.957 32.639 31.700 -0.030 0.000 0.838 93 G N 2.757 111.550 108.800 -0.011 0.000 2.402 93 G HA2 0.091 4.051 3.960 -0.000 0.000 0.666 93 G HA3 0.091 4.051 3.960 -0.000 0.000 0.666 93 G C -3.231 171.680 174.900 0.018 0.000 1.402 93 G CA -0.972 44.131 45.100 0.005 0.000 0.920 93 G HN 0.586 nan 8.290 nan 0.000 0.651 94 P HA 0.426 nan 4.420 nan 0.000 0.275 94 P C -1.035 176.288 177.300 0.038 0.000 1.227 94 P CA 0.103 63.231 63.100 0.047 0.000 0.781 94 P CB 1.244 32.976 31.700 0.054 0.000 0.906 95 D N 1.360 121.787 120.400 0.046 0.000 2.477 95 D HA 0.224 4.864 4.640 -0.000 0.000 0.234 95 D C 1.179 177.496 176.300 0.029 0.000 1.048 95 D CA -0.966 53.054 54.000 0.033 0.000 0.959 95 D CB 1.114 41.932 40.800 0.031 0.000 1.408 95 D HN 0.145 nan 8.370 nan 0.000 0.496 96 R N 0.349 120.859 120.500 0.016 0.000 2.140 96 R HA -0.233 4.107 4.340 -0.000 0.000 0.250 96 R C 2.123 178.422 176.300 -0.001 0.000 1.150 96 R CA 2.085 58.189 56.100 0.006 0.000 0.966 96 R CB -0.668 29.631 30.300 -0.001 0.000 0.869 96 R HN 0.649 nan 8.270 nan 0.000 0.445 97 R N 0.395 120.895 120.500 -0.001 0.000 2.115 97 R HA -0.013 4.327 4.340 -0.000 0.000 0.226 97 R C 2.318 178.604 176.300 -0.024 0.000 1.100 97 R CA 1.764 57.850 56.100 -0.023 0.000 0.980 97 R CB -0.443 29.842 30.300 -0.024 0.000 0.875 97 R HN 0.051 nan 8.270 nan 0.000 0.445 98 S N 0.694 116.421 115.700 0.046 0.000 2.356 98 S HA -0.056 4.414 4.470 -0.000 0.000 0.223 98 S C 1.938 176.588 174.600 0.084 0.000 1.032 98 S CA 1.316 59.593 58.200 0.129 0.000 1.005 98 S CB -0.232 63.083 63.200 0.192 0.000 0.867 98 S HN 0.434 nan 8.310 nan 0.000 0.449 99 I N 1.235 121.838 120.570 0.054 0.000 2.286 99 I HA -0.119 4.050 4.170 -0.000 0.000 0.248 99 I C 2.802 178.923 176.117 0.005 0.000 1.115 99 I CA 1.401 62.725 61.300 0.040 0.000 1.392 99 I CB -0.395 37.622 38.000 0.028 0.000 1.065 99 I HN 0.433 nan 8.210 nan 0.000 0.418 100 E N 1.480 121.664 120.200 -0.027 0.000 2.072 100 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 100 E C 2.347 178.887 176.600 -0.100 0.000 0.982 100 E CA 1.094 57.458 56.400 -0.060 0.000 0.803 100 E CB 0.069 29.728 29.700 -0.069 0.000 0.755 100 E HN 0.483 nan 8.360 nan 0.000 0.453 101 I N 0.866 121.348 120.570 -0.146 0.000 2.226 101 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 101 I C 2.438 178.470 176.117 -0.142 0.000 1.100 101 I CA 0.934 62.090 61.300 -0.241 0.000 1.374 101 I CB -0.173 37.496 38.000 -0.551 0.000 1.057 101 I HN 0.012 nan 8.210 nan 0.000 0.413 102 S N 0.375 116.075 115.700 -0.000 0.000 2.382 102 S HA -0.230 4.240 4.470 -0.000 0.000 0.228 102 S C 1.971 176.573 174.600 0.004 0.000 1.027 102 S CA 1.353 59.633 58.200 0.132 0.000 0.991 102 S CB -0.236 63.081 63.200 0.194 0.000 0.823 102 S HN 0.394 nan 8.310 nan 0.000 0.469 103 K N 0.979 121.360 120.400 -0.032 0.000 2.031 103 K HA 0.022 4.342 4.320 -0.000 0.000 0.205 103 K C 2.124 178.663 176.600 -0.102 0.000 1.049 103 K CA 1.064 57.322 56.287 -0.049 0.000 0.939 103 K CB -0.398 32.078 32.500 -0.040 0.000 0.717 103 K HN 0.194 nan 8.250 nan 0.000 0.438 104 V N 0.846 120.679 119.914 -0.135 0.000 2.490 104 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 104 V C 1.767 177.721 176.094 -0.233 0.000 1.061 104 V CA 2.183 64.382 62.300 -0.168 0.000 1.064 104 V CB -0.114 31.606 31.823 -0.172 0.000 0.670 104 V HN 0.368 nan 8.190 nan 0.000 0.461 105 S N -0.560 114.941 115.700 -0.333 0.000 2.395 105 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 105 S C 1.908 176.242 174.600 -0.442 0.000 1.027 105 S CA 1.450 59.317 58.200 -0.555 0.000 0.965 105 S CB -0.261 62.262 63.200 -1.129 0.000 0.812 105 S HN 0.674 nan 8.310 nan 0.000 0.482 106 K N 1.552 121.779 120.400 -0.289 0.000 2.026 106 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 106 K C 1.783 178.386 176.600 0.005 0.000 1.048 106 K CA 1.497 57.771 56.287 -0.021 0.000 0.929 106 K CB -0.156 32.362 32.500 0.030 0.000 0.713 106 K HN 0.355 nan 8.250 nan 0.000 0.439 107 E N 0.208 120.368 120.200 -0.067 0.000 2.118 107 E HA -0.198 4.151 4.350 -0.000 0.000 0.195 107 E C 1.976 178.515 176.600 -0.102 0.000 0.992 107 E CA 1.127 57.486 56.400 -0.067 0.000 0.804 107 E CB -0.180 29.468 29.700 -0.087 0.000 0.741 107 E HN 0.457 nan 8.360 nan 0.000 0.458 108 A N 0.540 123.245 122.820 -0.192 0.000 1.940 108 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 108 A C 1.803 179.154 177.584 -0.388 0.000 1.176 108 A CA 1.279 53.115 52.037 -0.335 0.000 0.631 108 A CB -0.619 18.081 19.000 -0.499 0.000 0.814 108 A HN 0.219 nan 8.150 nan 0.000 0.446 109 F N -0.593 119.316 119.950 -0.067 0.000 2.569 109 F HA 0.085 4.612 4.527 -0.000 0.000 0.295 109 F C 2.247 178.046 175.800 -0.001 0.000 1.115 109 F CA 0.810 58.802 58.000 -0.012 0.000 1.450 109 F CB -0.004 39.012 39.000 0.028 0.000 1.107 109 F HN 0.239 nan 8.300 nan 0.000 0.563 110 E N 0.388 120.663 120.200 0.126 0.000 2.204 110 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 110 E C 2.218 178.847 176.600 0.047 0.000 0.990 110 E CA 0.845 57.294 56.400 0.081 0.000 0.821 110 E CB -0.139 29.587 29.700 0.043 0.000 0.750 110 E HN 0.355 nan 8.360 nan 0.000 0.477 111 A N 0.226 123.051 122.820 0.008 0.000 2.206 111 A HA -0.001 4.319 4.320 -0.000 0.000 0.211 111 A C 1.938 179.526 177.584 0.007 0.000 1.158 111 A CA 0.640 52.670 52.037 -0.011 0.000 0.761 111 A CB 0.373 19.341 19.000 -0.053 0.000 0.801 111 A HN 0.114 nan 8.150 nan 0.000 0.473 112 V N -0.865 119.073 119.914 0.041 0.000 3.371 112 V HA 0.236 4.356 4.120 -0.000 0.000 0.246 112 V C 0.681 176.838 176.094 0.106 0.000 1.303 112 V CA -0.082 62.257 62.300 0.064 0.000 1.156 112 V CB 0.044 31.903 31.823 0.060 0.000 0.929 112 V HN 0.387 nan 8.190 nan 0.000 0.459 113 I N 1.782 122.437 120.570 0.141 0.000 2.529 113 I HA 0.127 4.297 4.170 -0.000 0.000 0.284 113 I C 0.339 176.527 176.117 0.120 0.000 1.082 113 I CA 0.334 61.719 61.300 0.143 0.000 1.406 113 I CB 1.143 39.235 38.000 0.154 0.000 1.405 113 I HN 0.165 nan 8.210 nan 0.000 0.548 114 M N 6.756 126.434 119.600 0.129 0.000 3.396 114 M HA 0.150 4.630 4.480 -0.000 0.000 0.255 114 M C 1.031 177.417 176.300 0.143 0.000 1.398 114 M CA -0.239 55.123 55.300 0.103 0.000 1.554 114 M CB -0.465 32.179 32.600 0.074 0.000 1.070 114 M HN 0.519 nan 8.290 nan 0.000 0.587 115 K N 0.690 121.174 120.400 0.139 0.000 2.360 115 K HA -0.157 4.163 4.320 -0.000 0.000 0.201 115 K C 1.058 177.727 176.600 0.114 0.000 1.046 115 K CA 1.402 57.792 56.287 0.173 0.000 0.945 115 K CB -0.326 32.245 32.500 0.118 0.000 0.750 115 K HN 0.651 nan 8.250 nan 0.000 0.464 116 E N 1.700 121.925 120.200 0.042 0.000 2.265 116 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 116 E C 1.702 178.247 176.600 -0.091 0.000 0.996 116 E CA 0.737 57.130 56.400 -0.011 0.000 0.832 116 E CB -0.403 29.286 29.700 -0.018 0.000 0.756 116 E HN 0.319 nan 8.360 nan 0.000 0.491 117 L N -0.185 120.922 121.223 -0.194 0.000 2.554 117 L HA 0.095 4.435 4.340 -0.000 0.000 0.226 117 L C 0.181 176.515 176.870 -0.894 0.000 1.137 117 L CA 0.263 54.772 54.840 -0.552 0.000 0.863 117 L CB 0.154 41.760 42.059 -0.755 0.000 0.985 117 L HN 0.093 nan 8.230 nan 0.000 0.451 118 F N -0.849 119.107 119.950 0.009 0.000 2.646 118 F HA 0.359 4.886 4.527 -0.000 0.000 0.336 118 F C -2.357 173.445 175.800 0.003 0.000 1.437 118 F CA -2.163 55.841 58.000 0.007 0.000 1.142 118 F CB 0.212 39.218 39.000 0.010 0.000 1.530 118 F HN -0.225 nan 8.300 nan 0.000 0.591 119 P HA 0.085 nan 4.420 nan 0.000 0.267 119 P C 0.360 177.702 177.300 0.070 0.000 1.200 119 P CA 0.362 63.500 63.100 0.063 0.000 0.772 119 P CB 0.505 32.219 31.700 0.024 0.000 0.855 120 R N -1.882 118.646 120.500 0.046 0.000 4.010 120 R HA -0.170 4.170 4.340 -0.000 0.000 0.409 120 R C 0.566 176.881 176.300 0.024 0.000 1.120 120 R CA 1.071 57.187 56.100 0.026 0.000 1.244 120 R CB -2.370 27.940 30.300 0.016 0.000 1.799 120 R HN 0.564 nan 8.270 nan 0.000 0.559 121 S N -0.460 115.275 115.700 0.059 0.000 2.722 121 S HA 0.815 5.285 4.470 -0.000 0.000 0.292 121 S C -0.531 174.084 174.600 0.025 0.000 1.135 121 S CA 0.037 58.262 58.200 0.042 0.000 1.003 121 S CB 1.915 65.164 63.200 0.080 0.000 1.067 121 S HN 0.414 nan 8.310 nan 0.000 0.546 122 A N 1.947 124.766 122.820 -0.002 0.000 2.449 122 A HA 0.749 5.069 4.320 -0.000 0.000 0.302 122 A C -1.176 176.398 177.584 -0.016 0.000 1.048 122 A CA -0.658 51.378 52.037 -0.001 0.000 0.708 122 A CB 0.850 19.855 19.000 0.007 0.000 1.274 122 A HN 0.760 nan 8.150 nan 0.000 0.410 123 I N 2.594 123.153 120.570 -0.019 0.000 2.390 123 I HA 0.244 4.414 4.170 -0.000 0.000 0.283 123 I C -1.076 175.027 176.117 -0.023 0.000 1.016 123 I CA -0.589 60.691 61.300 -0.033 0.000 1.151 123 I CB 1.492 39.454 38.000 -0.063 0.000 1.293 123 I HN 0.494 nan 8.210 nan 0.000 0.458 124 D N 7.986 128.409 120.400 0.038 0.000 2.280 124 D HA 0.461 5.101 4.640 -0.000 0.000 0.243 124 D C -0.149 176.096 176.300 -0.091 0.000 1.129 124 D CA 0.036 54.017 54.000 -0.032 0.000 0.848 124 D CB 2.060 43.009 40.800 0.248 0.000 1.107 124 D HN 0.311 nan 8.370 nan 0.000 0.471 125 I N 2.719 123.038 120.570 -0.418 0.000 2.382 125 I HA 0.283 4.453 4.170 -0.000 0.000 0.285 125 I C -0.668 175.019 176.117 -0.717 0.000 1.007 125 I CA -0.716 60.335 61.300 -0.415 0.000 1.142 125 I CB 0.613 38.364 38.000 -0.416 0.000 1.289 125 I HN 0.059 nan 8.210 nan 0.000 0.453 126 F N 5.809 125.656 119.950 -0.171 0.000 2.426 126 F HA 0.562 5.089 4.527 -0.000 0.000 0.348 126 F C -0.062 175.618 175.800 -0.201 0.000 1.124 126 F CA -0.928 56.968 58.000 -0.173 0.000 1.008 126 F CB 1.727 40.713 39.000 -0.023 0.000 1.139 126 F HN 0.003 nan 8.300 nan 0.000 0.452 127 V N 3.056 122.890 119.914 -0.133 0.000 2.444 127 V HA 0.444 4.564 4.120 -0.000 0.000 0.294 127 V C -0.712 175.328 176.094 -0.091 0.000 1.022 127 V CA -0.808 61.429 62.300 -0.104 0.000 0.850 127 V CB 1.729 33.471 31.823 -0.135 0.000 0.992 127 V HN 0.650 nan 8.190 nan 0.000 0.426 128 E N 2.480 122.642 120.200 -0.064 0.000 2.176 128 E HA 0.505 4.855 4.350 -0.000 0.000 0.267 128 E C -0.851 175.683 176.600 -0.110 0.000 0.893 128 E CA -0.527 55.806 56.400 -0.112 0.000 0.761 128 E CB 2.580 32.249 29.700 -0.050 0.000 1.133 128 E HN 0.513 nan 8.360 nan 0.000 0.409 129 V N 6.115 125.907 119.914 -0.203 0.000 2.348 129 V HA 0.207 4.327 4.120 -0.000 0.000 0.270 129 V C 0.253 176.298 176.094 -0.080 0.000 1.037 129 V CA -0.026 62.198 62.300 -0.127 0.000 0.872 129 V CB 0.075 31.796 31.823 -0.170 0.000 1.002 129 V HN 0.820 nan 8.190 nan 0.000 0.464 130 L N 4.299 125.541 121.223 0.032 0.000 2.270 130 L HA 0.302 4.642 4.340 -0.000 0.000 0.210 130 L C 1.090 178.075 176.870 0.193 0.000 1.104 130 L CA 0.585 55.516 54.840 0.152 0.000 0.804 130 L CB -0.057 42.156 42.059 0.258 0.000 0.937 130 L HN 0.770 nan 8.230 nan 0.000 0.450 131 Q N 0.293 120.164 119.800 0.118 0.000 2.263 131 Q HA 0.606 4.946 4.340 -0.000 0.000 0.262 131 Q C -1.471 174.569 176.000 0.066 0.000 0.984 131 Q CA -0.403 55.468 55.803 0.112 0.000 0.813 131 Q CB 2.325 31.137 28.738 0.122 0.000 1.299 131 Q HN 0.133 nan 8.270 nan 0.000 0.428 132 A N 3.053 125.907 122.820 0.058 0.000 2.295 132 A HA 0.787 5.107 4.320 -0.000 0.000 0.318 132 A C -0.895 176.722 177.584 0.054 0.000 1.134 132 A CA -0.187 51.883 52.037 0.054 0.000 0.827 132 A CB 1.427 20.458 19.000 0.053 0.000 1.136 132 A HN 0.847 nan 8.150 nan 0.000 0.493 133 D N -0.837 119.595 120.400 0.054 0.000 2.677 133 D HA 0.573 5.213 4.640 -0.000 0.000 0.298 133 D C -0.262 176.065 176.300 0.044 0.000 1.250 133 D CA 0.368 54.395 54.000 0.045 0.000 0.888 133 D CB 1.587 42.414 40.800 0.044 0.000 1.397 133 D HN 0.800 nan 8.370 nan 0.000 0.461 134 A N -0.757 122.083 122.820 0.033 0.000 2.498 134 A HA 0.511 4.831 4.320 -0.000 0.000 0.239 134 A C 1.223 178.831 177.584 0.039 0.000 1.068 134 A CA 1.042 53.095 52.037 0.027 0.000 0.766 134 A CB -0.453 18.557 19.000 0.017 0.000 1.003 134 A HN 1.420 nan 8.150 nan 0.000 0.497 135 G N 0.867 109.691 108.800 0.039 0.000 2.141 135 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 135 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 135 G C 1.230 176.175 174.900 0.075 0.000 0.982 135 G CA 1.134 46.263 45.100 0.048 0.000 0.662 135 G HN 2.132 nan 8.290 nan 0.000 0.527 136 S N 0.280 116.041 115.700 0.103 0.000 2.420 136 S HA -0.188 4.282 4.470 -0.000 0.000 0.237 136 S C 2.139 176.886 174.600 0.245 0.000 1.023 136 S CA 1.697 59.998 58.200 0.168 0.000 0.991 136 S CB -0.287 63.043 63.200 0.217 0.000 0.792 136 S HN 0.883 nan 8.310 nan 0.000 0.488 137 R N 1.580 122.174 120.500 0.157 0.000 2.090 137 R HA -0.087 4.253 4.340 -0.000 0.000 0.228 137 R C 2.297 178.648 176.300 0.086 0.000 1.110 137 R CA 1.893 58.039 56.100 0.076 0.000 0.973 137 R CB -1.193 29.028 30.300 -0.132 0.000 0.869 137 R HN 0.680 nan 8.270 nan 0.000 0.440 138 T N -1.687 112.907 114.554 0.067 0.000 2.896 138 T HA 0.114 4.464 4.350 -0.000 0.000 0.263 138 T C 2.169 176.930 174.700 0.102 0.000 1.050 138 T CA 0.815 62.956 62.100 0.068 0.000 1.140 138 T CB -0.254 68.652 68.868 0.063 0.000 0.877 138 T HN 0.285 nan 8.240 nan 0.000 0.457 139 A N 0.934 123.817 122.820 0.104 0.000 1.908 139 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 139 A C 2.763 180.420 177.584 0.122 0.000 1.181 139 A CA 1.599 53.691 52.037 0.092 0.000 0.627 139 A CB -1.526 17.514 19.000 0.067 0.000 0.818 139 A HN 0.713 nan 8.150 nan 0.000 0.445 140 C N -0.754 118.656 119.300 0.183 0.000 2.413 140 C HA -0.081 4.379 4.460 -0.000 0.000 0.276 140 C C 2.637 177.803 174.990 0.294 0.000 1.248 140 C CA 1.011 60.173 59.018 0.239 0.000 1.742 140 C CB -1.572 26.397 27.740 0.381 0.000 2.017 140 C HN 0.628 nan 8.230 nan 0.000 0.481 141 L N 1.075 122.478 121.223 0.301 0.000 2.017 141 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 141 L C 2.466 179.526 176.870 0.315 0.000 1.073 141 L CA 1.447 56.502 54.840 0.359 0.000 0.745 141 L CB -0.795 41.366 42.059 0.169 0.000 0.894 141 L HN 0.445 nan 8.230 nan 0.000 0.432 142 N N 0.235 119.054 118.700 0.198 0.000 2.104 142 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 142 N C 1.842 177.443 175.510 0.151 0.000 1.024 142 N CA 1.649 54.796 53.050 0.162 0.000 0.853 142 N CB -0.242 38.313 38.487 0.113 0.000 1.008 142 N HN 0.346 nan 8.380 nan 0.000 0.424 143 A N 1.216 124.113 122.820 0.129 0.000 1.873 143 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 143 A C 2.430 180.072 177.584 0.097 0.000 1.186 143 A CA 1.953 54.042 52.037 0.086 0.000 0.616 143 A CB -0.945 18.086 19.000 0.052 0.000 0.823 143 A HN 0.311 nan 8.150 nan 0.000 0.442 144 A N -0.782 122.125 122.820 0.144 0.000 1.917 144 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 144 A C 2.475 180.081 177.584 0.036 0.000 1.182 144 A CA 2.379 54.446 52.037 0.050 0.000 0.633 144 A CB -1.071 18.005 19.000 0.126 0.000 0.819 144 A HN 0.526 nan 8.150 nan 0.000 0.448 145 S N -0.779 115.079 115.700 0.263 0.000 2.353 145 S HA -0.152 4.317 4.470 -0.000 0.000 0.222 145 S C 1.945 176.625 174.600 0.134 0.000 1.035 145 S CA 1.726 60.102 58.200 0.293 0.000 1.025 145 S CB -0.566 62.823 63.200 0.315 0.000 0.902 145 S HN 0.356 nan 8.310 nan 0.000 0.440 146 V N 2.306 122.282 119.914 0.104 0.000 2.332 146 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 146 V C 2.764 178.878 176.094 0.032 0.000 1.055 146 V CA 1.918 64.255 62.300 0.061 0.000 1.038 146 V CB -1.439 30.419 31.823 0.059 0.000 0.651 146 V HN 0.607 nan 8.190 nan 0.000 0.450 147 A N -0.222 122.605 122.820 0.012 0.000 1.883 147 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 147 A C 2.242 179.797 177.584 -0.048 0.000 1.186 147 A CA 2.056 54.078 52.037 -0.026 0.000 0.624 147 A CB -0.605 18.359 19.000 -0.060 0.000 0.822 147 A HN 0.499 nan 8.150 nan 0.000 0.444 148 L N -0.617 120.569 121.223 -0.062 0.000 2.012 148 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 148 L C 2.585 179.441 176.870 -0.022 0.000 1.073 148 L CA 1.396 56.200 54.840 -0.062 0.000 0.748 148 L CB -0.613 41.409 42.059 -0.061 0.000 0.891 148 L HN 0.264 nan 8.230 nan 0.000 0.431 149 V N -0.025 119.889 119.914 -0.000 0.000 2.255 149 V HA -0.357 3.763 4.120 -0.000 0.000 0.247 149 V C 2.166 178.233 176.094 -0.045 0.000 1.051 149 V CA 2.258 64.546 62.300 -0.020 0.000 1.018 149 V CB -0.576 31.231 31.823 -0.027 0.000 0.641 149 V HN 0.528 nan 8.190 nan 0.000 0.445 150 D N -0.006 120.388 120.400 -0.011 0.000 2.309 150 D HA -0.087 4.553 4.640 -0.000 0.000 0.212 150 D C 1.726 178.059 176.300 0.055 0.000 0.968 150 D CA 1.145 55.184 54.000 0.066 0.000 0.882 150 D CB -0.035 40.826 40.800 0.102 0.000 0.918 150 D HN 0.437 nan 8.370 nan 0.000 0.503 151 A N -1.058 121.757 122.820 -0.009 0.000 2.308 151 A HA 0.515 4.835 4.320 -0.000 0.000 0.217 151 A C 1.808 179.377 177.584 -0.025 0.000 1.216 151 A CA 0.655 52.669 52.037 -0.038 0.000 0.864 151 A CB -0.234 18.711 19.000 -0.092 0.000 0.902 151 A HN 0.382 nan 8.150 nan 0.000 0.499 152 G N -0.558 108.238 108.800 -0.007 0.000 2.143 152 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.248 152 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.248 152 G C 0.450 175.362 174.900 0.020 0.000 0.991 152 G CA 0.567 45.673 45.100 0.009 0.000 0.689 152 G HN 1.821 nan 8.290 nan 0.000 0.522 153 V N -0.801 119.113 119.914 0.000 0.000 2.498 153 V HA 0.736 4.856 4.120 -0.000 0.000 0.279 153 V C -1.617 174.531 176.094 0.089 0.000 1.048 153 V CA -2.132 60.185 62.300 0.027 0.000 0.967 153 V CB 1.122 32.924 31.823 -0.035 0.000 0.988 153 V HN 0.071 nan 8.190 nan 0.000 0.473 154 P HA 0.344 nan 4.420 nan 0.000 0.267 154 P C -0.537 176.834 177.300 0.120 0.000 1.205 154 P CA 0.416 63.597 63.100 0.136 0.000 0.765 154 P CB 0.320 32.116 31.700 0.161 0.000 0.828 155 M N 1.999 121.655 119.600 0.093 0.000 2.484 155 M HA 0.281 4.761 4.480 -0.000 0.000 0.289 155 M C 1.037 177.381 176.300 0.073 0.000 1.206 155 M CA -0.798 54.560 55.300 0.097 0.000 0.892 155 M CB 2.870 35.539 32.600 0.114 0.000 1.712 155 M HN 0.163 nan 8.290 nan 0.000 0.462 156 K N 0.666 121.105 120.400 0.065 0.000 2.103 156 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 156 K C 0.864 177.491 176.600 0.044 0.000 1.048 156 K CA 1.449 57.763 56.287 0.045 0.000 0.930 156 K CB 0.167 32.687 32.500 0.033 0.000 0.716 156 K HN 0.879 nan 8.250 nan 0.000 0.444 157 G N -0.973 107.862 108.800 0.058 0.000 2.500 157 G HA2 0.372 4.332 3.960 -0.000 0.000 0.299 157 G HA3 0.372 4.332 3.960 -0.000 0.000 0.299 157 G C -1.491 173.467 174.900 0.096 0.000 1.242 157 G CA -0.842 44.297 45.100 0.064 0.000 0.859 157 G HN -0.132 nan 8.290 nan 0.000 0.481 158 M N 0.705 120.375 119.600 0.116 0.000 2.537 158 M HA 0.519 4.999 4.480 -0.000 0.000 0.324 158 M C -0.709 175.667 176.300 0.126 0.000 1.187 158 M CA -0.671 54.726 55.300 0.163 0.000 0.993 158 M CB 2.049 34.803 32.600 0.256 0.000 1.666 158 M HN 0.187 nan 8.290 nan 0.000 0.461 159 I N 2.054 122.709 120.570 0.140 0.000 2.339 159 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 159 I C -0.528 175.659 176.117 0.117 0.000 0.994 159 I CA -0.106 61.229 61.300 0.059 0.000 1.191 159 I CB 1.767 39.694 38.000 -0.122 0.000 1.343 159 I HN 0.650 nan 8.210 nan 0.000 0.458 160 T N 4.214 118.844 114.554 0.127 0.000 2.824 160 T HA 0.381 4.731 4.350 -0.000 0.000 0.282 160 T C -0.275 174.526 174.700 0.169 0.000 0.993 160 T CA -0.577 61.624 62.100 0.168 0.000 0.967 160 T CB 2.045 71.035 68.868 0.204 0.000 0.960 160 T HN 0.572 nan 8.240 nan 0.000 0.441 161 S N 1.759 117.543 115.700 0.140 0.000 2.568 161 S HA 0.900 5.370 4.470 -0.000 0.000 0.293 161 S C -1.232 173.453 174.600 0.142 0.000 1.089 161 S CA -0.573 57.699 58.200 0.121 0.000 0.945 161 S CB 1.588 64.819 63.200 0.051 0.000 1.077 161 S HN 0.678 nan 8.310 nan 0.000 0.485 162 V N 1.876 121.892 119.914 0.171 0.000 3.225 162 V HA 0.827 4.947 4.120 -0.000 0.000 0.293 162 V C -0.939 175.278 176.094 0.205 0.000 1.405 162 V CA -0.061 62.336 62.300 0.161 0.000 1.038 162 V CB 1.940 33.854 31.823 0.151 0.000 1.123 162 V HN 1.337 nan 8.190 nan 0.000 0.447 163 A N 3.416 126.332 122.820 0.160 0.000 2.330 163 A HA 0.949 5.269 4.320 -0.000 0.000 0.329 163 A C -1.232 176.464 177.584 0.187 0.000 1.135 163 A CA -0.599 51.542 52.037 0.173 0.000 0.817 163 A CB 1.975 21.024 19.000 0.083 0.000 1.269 163 A HN 1.135 nan 8.150 nan 0.000 0.469 164 V N 0.862 120.908 119.914 0.219 0.000 2.531 164 V HA 0.683 4.802 4.120 -0.000 0.000 0.301 164 V C 0.707 176.881 176.094 0.134 0.000 1.034 164 V CA 0.132 62.548 62.300 0.194 0.000 0.865 164 V CB 1.590 33.577 31.823 0.275 0.000 0.995 164 V HN 1.274 nan 8.190 nan 0.000 0.424 165 G N 2.953 111.817 108.800 0.107 0.000 2.820 165 G HA2 0.714 4.674 3.960 -0.000 0.000 0.291 165 G HA3 0.714 4.674 3.960 -0.000 0.000 0.291 165 G C -1.111 173.837 174.900 0.080 0.000 1.323 165 G CA -0.692 44.454 45.100 0.077 0.000 1.055 165 G HN 0.607 nan 8.290 nan 0.000 0.520 166 K N -0.551 119.886 120.400 0.062 0.000 2.613 166 K HA 0.603 4.923 4.320 -0.000 0.000 0.248 166 K C -1.119 175.514 176.600 0.054 0.000 0.959 166 K CA -0.612 55.709 56.287 0.056 0.000 0.855 166 K CB 1.453 33.979 32.500 0.044 0.000 1.143 166 K HN 0.642 nan 8.250 nan 0.000 0.437 167 A N 3.855 126.709 122.820 0.058 0.000 2.319 167 A HA 0.441 4.761 4.320 -0.000 0.000 0.310 167 A C -0.743 176.867 177.584 0.044 0.000 1.152 167 A CA -0.395 51.678 52.037 0.060 0.000 0.783 167 A CB 0.622 19.665 19.000 0.072 0.000 1.184 167 A HN 0.911 nan 8.150 nan 0.000 0.474 168 D N 1.862 122.287 120.400 0.040 0.000 2.697 168 D HA -0.185 4.455 4.640 -0.000 0.000 0.235 168 D C 1.292 177.599 176.300 0.013 0.000 1.167 168 D CA 2.788 56.803 54.000 0.025 0.000 0.656 168 D CB -1.230 39.584 40.800 0.023 0.000 1.025 168 D HN 1.903 nan 8.370 nan 0.000 0.419 169 G N -1.189 107.619 108.800 0.013 0.000 2.284 169 G HA2 -0.380 3.579 3.960 -0.000 0.000 0.261 169 G HA3 -0.380 3.579 3.960 -0.000 0.000 0.261 169 G C 0.263 175.157 174.900 -0.009 0.000 0.997 169 G CA 0.556 45.657 45.100 0.001 0.000 0.621 169 G HN 0.500 nan 8.290 nan 0.000 0.534 170 Q N 0.265 120.062 119.800 -0.006 0.000 2.256 170 Q HA 0.591 4.931 4.340 -0.000 0.000 0.254 170 Q C 0.496 176.506 176.000 0.017 0.000 0.916 170 Q CA -0.418 55.371 55.803 -0.023 0.000 0.932 170 Q CB 1.098 29.821 28.738 -0.025 0.000 1.207 170 Q HN 0.479 nan 8.270 nan 0.000 0.426 171 L N 3.663 124.893 121.223 0.012 0.000 2.319 171 L HA 0.322 4.662 4.340 -0.000 0.000 0.280 171 L C 0.166 177.133 176.870 0.160 0.000 1.099 171 L CA -0.623 54.264 54.840 0.077 0.000 0.828 171 L CB 0.714 42.820 42.059 0.078 0.000 1.150 171 L HN 0.323 nan 8.230 nan 0.000 0.442 172 V N 2.149 122.159 119.914 0.160 0.000 2.656 172 V HA 0.500 4.620 4.120 -0.000 0.000 0.307 172 V C -0.470 175.711 176.094 0.144 0.000 1.051 172 V CA -1.074 61.338 62.300 0.187 0.000 0.893 172 V CB 1.978 33.887 31.823 0.143 0.000 0.999 172 V HN 0.535 nan 8.190 nan 0.000 0.426 173 L N 3.221 124.514 121.223 0.117 0.000 2.417 173 L HA 0.521 4.861 4.340 -0.000 0.000 0.268 173 L C 0.709 177.617 176.870 0.064 0.000 1.158 173 L CA 0.986 55.870 54.840 0.073 0.000 0.819 173 L CB 0.087 42.153 42.059 0.011 0.000 1.112 173 L HN 1.084 nan 8.230 nan 0.000 0.458 174 D N 2.939 123.381 120.400 0.069 0.000 2.886 174 D HA -0.149 4.491 4.640 -0.000 0.000 0.221 174 D C -2.177 174.158 176.300 0.057 0.000 1.227 174 D CA 0.197 54.234 54.000 0.062 0.000 0.746 174 D CB -0.408 40.420 40.800 0.047 0.000 0.935 174 D HN 0.379 nan 8.370 nan 0.000 0.399 175 P HA -0.031 nan 4.420 nan 0.000 0.266 175 P C 0.550 177.877 177.300 0.045 0.000 1.193 175 P CA 0.038 63.172 63.100 0.056 0.000 0.770 175 P CB 0.436 32.168 31.700 0.053 0.000 0.836 176 M N 0.563 120.191 119.600 0.047 0.000 2.513 176 M HA 0.377 4.857 4.480 -0.000 0.000 0.291 176 M C 1.584 177.904 176.300 0.033 0.000 1.190 176 M CA -0.699 54.627 55.300 0.043 0.000 0.960 176 M CB 1.129 33.759 32.600 0.050 0.000 1.517 176 M HN 0.109 nan 8.290 nan 0.000 0.499 177 K N 0.309 120.727 120.400 0.029 0.000 2.089 177 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 177 K C 1.697 178.294 176.600 -0.005 0.000 1.048 177 K CA 2.511 58.802 56.287 0.006 0.000 0.926 177 K CB 0.012 32.523 32.500 0.017 0.000 0.714 177 K HN 0.765 nan 8.250 nan 0.000 0.448 178 E N 0.821 121.061 120.200 0.067 0.000 2.051 178 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 178 E C 1.908 178.594 176.600 0.143 0.000 0.991 178 E CA 1.572 58.072 56.400 0.166 0.000 0.799 178 E CB -0.368 29.456 29.700 0.206 0.000 0.748 178 E HN 0.562 nan 8.360 nan 0.000 0.449 179 E N 1.047 121.306 120.200 0.098 0.000 2.153 179 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 179 E C 1.946 178.567 176.600 0.035 0.000 0.988 179 E CA 1.104 57.555 56.400 0.085 0.000 0.811 179 E CB -0.054 29.690 29.700 0.074 0.000 0.746 179 E HN 0.245 nan 8.360 nan 0.000 0.466 180 D N 1.005 121.398 120.400 -0.010 0.000 2.137 180 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 180 D C 1.585 177.799 176.300 -0.143 0.000 0.970 180 D CA 0.737 54.706 54.000 -0.052 0.000 0.837 180 D CB 0.001 40.773 40.800 -0.047 0.000 0.981 180 D HN 0.018 nan 8.370 nan 0.000 0.475 181 N N -0.638 117.892 118.700 -0.283 0.000 2.457 181 N HA -0.060 4.680 4.740 -0.000 0.000 0.180 181 N C 0.454 175.420 175.510 -0.908 0.000 1.050 181 N CA 0.529 53.198 53.050 -0.636 0.000 0.906 181 N CB 0.162 38.103 38.487 -0.910 0.000 0.968 181 N HN 0.314 nan 8.380 nan 0.000 0.445 182 F N -1.174 118.785 119.950 0.016 0.000 2.899 182 F HA 0.345 4.872 4.527 -0.000 0.000 0.337 182 F C 1.407 177.215 175.800 0.014 0.000 1.129 182 F CA -0.772 57.236 58.000 0.014 0.000 1.128 182 F CB 0.302 39.311 39.000 0.015 0.000 1.154 182 F HN -0.212 nan 8.300 nan 0.000 0.531 183 G N 0.405 109.274 108.800 0.115 0.000 2.535 183 G HA2 0.313 4.273 3.960 -0.000 0.000 0.282 183 G HA3 0.313 4.273 3.960 -0.000 0.000 0.282 183 G C 0.331 175.266 174.900 0.059 0.000 1.350 183 G CA -0.157 44.994 45.100 0.086 0.000 1.039 183 G HN 0.230 nan 8.290 nan 0.000 0.509 184 E N -0.862 119.365 120.200 0.045 0.000 2.498 184 E HA 0.499 4.849 4.350 -0.000 0.000 0.203 184 E C 0.383 176.994 176.600 0.019 0.000 1.013 184 E CA 0.553 56.972 56.400 0.032 0.000 0.927 184 E CB 1.121 30.839 29.700 0.030 0.000 1.012 184 E HN 0.634 nan 8.360 nan 0.000 0.482 185 A N 0.874 123.705 122.820 0.018 0.000 2.583 185 A HA 0.401 4.721 4.320 -0.000 0.000 0.298 185 A C -2.022 175.567 177.584 0.008 0.000 1.055 185 A CA -0.867 51.175 52.037 0.008 0.000 0.714 185 A CB 1.229 20.237 19.000 0.013 0.000 1.277 185 A HN -0.020 nan 8.150 nan 0.000 0.406 186 D N 2.193 122.585 120.400 -0.013 0.000 2.629 186 D HA 0.555 5.195 4.640 -0.000 0.000 0.250 186 D C -1.166 175.106 176.300 -0.047 0.000 1.126 186 D CA -0.135 53.855 54.000 -0.016 0.000 0.852 186 D CB 1.429 42.210 40.800 -0.030 0.000 1.335 186 D HN 0.609 nan 8.370 nan 0.000 0.518 187 M N 6.093 125.670 119.600 -0.038 0.000 1.996 187 M HA 0.301 4.781 4.480 -0.000 0.000 0.268 187 M C -2.856 173.331 176.300 -0.188 0.000 0.888 187 M CA -1.616 53.594 55.300 -0.150 0.000 0.939 187 M CB 2.183 34.702 32.600 -0.136 0.000 1.736 187 M HN 0.034 nan 8.290 nan 0.000 0.407 188 P HA 0.281 nan 4.420 nan 0.000 0.276 188 P C -1.401 175.722 177.300 -0.295 0.000 1.230 188 P CA 0.253 63.270 63.100 -0.138 0.000 0.776 188 P CB 0.594 32.218 31.700 -0.126 0.000 0.888 189 F N 1.279 121.157 119.950 -0.120 0.000 2.618 189 F HA 0.741 5.268 4.527 -0.000 0.000 0.332 189 F C 0.066 175.649 175.800 -0.362 0.000 1.061 189 F CA -0.662 57.165 58.000 -0.288 0.000 0.974 189 F CB 2.086 40.922 39.000 -0.273 0.000 1.310 189 F HN 0.331 nan 8.300 nan 0.000 0.491 190 A N 1.497 124.051 122.820 -0.442 0.000 2.500 190 A HA 0.706 5.026 4.320 -0.000 0.000 0.291 190 A C -1.976 175.241 177.584 -0.610 0.000 1.048 190 A CA -0.493 51.322 52.037 -0.371 0.000 0.791 190 A CB 0.243 19.092 19.000 -0.250 0.000 1.309 190 A HN 0.501 nan 8.150 nan 0.000 0.397 191 F N 1.160 121.092 119.950 -0.029 0.000 2.556 191 F HA 0.721 5.248 4.527 -0.000 0.000 0.327 191 F C -0.053 175.699 175.800 -0.081 0.000 1.059 191 F CA -1.215 56.752 58.000 -0.056 0.000 0.953 191 F CB 1.765 40.722 39.000 -0.072 0.000 1.227 191 F HN 0.450 nan 8.300 nan 0.000 0.478 192 L N 3.458 124.744 121.223 0.105 0.000 2.260 192 L HA 0.566 4.906 4.340 -0.000 0.000 0.289 192 L C -0.896 175.967 176.870 -0.011 0.000 1.057 192 L CA -0.142 54.712 54.840 0.024 0.000 0.811 192 L CB -0.065 41.995 42.059 0.001 0.000 1.184 192 L HN 0.444 nan 8.230 nan 0.000 0.429 193 I N 5.670 126.193 120.570 -0.078 0.000 2.441 193 I HA 0.462 4.632 4.170 -0.000 0.000 0.295 193 I C 0.593 176.581 176.117 -0.215 0.000 0.994 193 I CA -0.630 60.514 61.300 -0.260 0.000 1.144 193 I CB 1.819 39.455 38.000 -0.608 0.000 1.314 193 I HN 0.722 nan 8.210 nan 0.000 0.445 194 R N 2.646 123.025 120.500 -0.202 0.000 1.787 194 R HA 0.200 4.540 4.340 -0.000 0.000 0.132 194 R C 0.437 176.712 176.300 -0.042 0.000 2.093 194 R CA -0.251 55.800 56.100 -0.081 0.000 1.747 194 R CB -0.165 30.108 30.300 -0.045 0.000 1.388 194 R HN 0.411 nan 8.270 nan 0.000 0.484 195 N N 0.333 119.014 118.700 -0.031 0.000 3.250 195 N HA 0.137 4.877 4.740 -0.000 0.000 0.307 195 N C -0.537 174.980 175.510 0.011 0.000 1.355 195 N CA 0.546 53.613 53.050 0.028 0.000 1.192 195 N CB 0.433 38.930 38.487 0.017 0.000 1.478 195 N HN 0.666 nan 8.380 nan 0.000 0.543 196 G N 0.743 109.511 108.800 -0.053 0.000 2.176 196 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.252 196 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.252 196 G C -0.201 174.596 174.900 -0.172 0.000 1.024 196 G CA -0.114 44.941 45.100 -0.074 0.000 0.755 196 G HN 0.350 nan 8.290 nan 0.000 0.507 197 K N -0.237 120.025 120.400 -0.231 0.000 2.426 197 K HA 0.462 4.782 4.320 -0.000 0.000 0.254 197 K C -0.188 176.287 176.600 -0.208 0.000 0.936 197 K CA -1.099 55.081 56.287 -0.179 0.000 0.801 197 K CB 1.511 33.945 32.500 -0.110 0.000 1.139 197 K HN 0.072 nan 8.250 nan 0.000 0.424 198 I N 4.299 124.741 120.570 -0.213 0.000 2.576 198 I HA -0.101 4.069 4.170 -0.000 0.000 0.288 198 I C 1.641 177.698 176.117 -0.100 0.000 1.126 198 I CA 0.644 61.823 61.300 -0.201 0.000 1.362 198 I CB 0.382 38.182 38.000 -0.333 0.000 1.419 198 I HN 0.476 nan 8.210 nan 0.000 0.533 199 E N 3.532 123.699 120.200 -0.054 0.000 2.076 199 E HA 0.033 4.383 4.350 -0.000 0.000 0.190 199 E C 0.492 177.102 176.600 0.017 0.000 0.979 199 E CA 0.805 57.192 56.400 -0.023 0.000 0.807 199 E CB 0.128 29.813 29.700 -0.024 0.000 0.761 199 E HN 0.716 nan 8.360 nan 0.000 0.454 200 S N -1.084 114.655 115.700 0.065 0.000 2.656 200 S HA 0.443 4.913 4.470 -0.000 0.000 0.265 200 S C -0.631 174.051 174.600 0.137 0.000 1.132 200 S CA -0.913 57.340 58.200 0.088 0.000 0.819 200 S CB 0.632 63.851 63.200 0.032 0.000 1.119 200 S HN 0.013 nan 8.310 nan 0.000 0.476 201 I N 1.331 121.944 120.570 0.072 0.000 2.396 201 I HA 0.608 4.778 4.170 -0.000 0.000 0.292 201 I C 1.041 177.088 176.117 -0.117 0.000 0.999 201 I CA -0.294 60.970 61.300 -0.060 0.000 1.310 201 I CB 1.607 39.584 38.000 -0.039 0.000 1.404 201 I HN 0.964 nan 8.210 nan 0.000 0.496 202 A N 6.349 129.044 122.820 -0.208 0.000 2.127 202 A HA 0.427 4.746 4.320 -0.000 0.000 0.204 202 A C 0.207 177.652 177.584 -0.232 0.000 1.243 202 A CA 0.248 52.163 52.037 -0.203 0.000 0.887 202 A CB 0.507 19.365 19.000 -0.236 0.000 0.933 202 A HN 0.589 nan 8.150 nan 0.000 0.479 203 L N -0.299 120.761 121.223 -0.271 0.000 2.422 203 L HA 0.792 5.132 4.340 -0.000 0.000 0.264 203 L C -1.890 174.814 176.870 -0.278 0.000 0.984 203 L CA -0.850 53.836 54.840 -0.257 0.000 0.819 203 L CB 2.222 44.124 42.059 -0.261 0.000 1.330 203 L HN 0.260 nan 8.230 nan 0.000 0.410 204 L N 4.083 125.141 121.223 -0.274 0.000 2.588 204 L HA 0.517 4.857 4.340 -0.000 0.000 0.263 204 L C -1.855 174.826 176.870 -0.314 0.000 0.935 204 L CA -0.059 54.562 54.840 -0.364 0.000 0.891 204 L CB 1.916 43.812 42.059 -0.271 0.000 1.318 204 L HN 0.743 nan 8.230 nan 0.000 0.409 205 Q N 5.390 124.966 119.800 -0.374 0.000 2.353 205 Q HA 0.612 4.951 4.340 -0.000 0.000 0.275 205 Q C -1.606 174.229 176.000 -0.275 0.000 1.029 205 Q CA -0.766 54.878 55.803 -0.265 0.000 0.848 205 Q CB 3.487 32.097 28.738 -0.212 0.000 1.390 205 Q HN 0.529 nan 8.270 nan 0.000 0.401 206 M N 1.762 121.247 119.600 -0.192 0.000 2.421 206 M HA 0.509 4.989 4.480 -0.000 0.000 0.287 206 M C -2.176 174.063 176.300 -0.101 0.000 1.183 206 M CA -0.277 54.931 55.300 -0.154 0.000 0.916 206 M CB 2.415 34.930 32.600 -0.143 0.000 1.701 206 M HN 0.660 nan 8.290 nan 0.000 0.470 207 D N 1.822 122.174 120.400 -0.079 0.000 2.990 207 D HA 0.858 5.498 4.640 -0.000 0.000 0.227 207 D C -0.060 176.217 176.300 -0.039 0.000 1.249 207 D CA 0.748 54.714 54.000 -0.057 0.000 0.891 207 D CB 2.106 42.871 40.800 -0.059 0.000 1.647 207 D HN 0.987 nan 8.370 nan 0.000 0.530 208 G N 1.498 110.281 108.800 -0.028 0.000 2.295 208 G HA2 0.152 4.111 3.960 -0.000 0.000 0.155 208 G HA3 0.152 4.111 3.960 -0.000 0.000 0.155 208 G C -1.344 173.550 174.900 -0.010 0.000 1.307 208 G CA -0.892 44.199 45.100 -0.015 0.000 1.140 208 G HN 0.500 nan 8.290 nan 0.000 0.470 209 R N 0.059 120.557 120.500 -0.002 0.000 2.549 209 R HA 0.664 5.004 4.340 -0.000 0.000 0.291 209 R C -0.960 175.343 176.300 0.005 0.000 1.164 209 R CA -0.433 55.667 56.100 0.000 0.000 0.973 209 R CB 0.727 31.029 30.300 0.003 0.000 1.210 209 R HN 0.628 nan 8.270 nan 0.000 0.422 210 M N 1.478 121.081 119.600 0.005 0.000 2.631 210 M HA 0.381 4.861 4.480 -0.000 0.000 0.288 210 M C -0.069 176.237 176.300 0.009 0.000 1.260 210 M CA -1.004 54.303 55.300 0.011 0.000 0.842 210 M CB 2.693 35.303 32.600 0.018 0.000 1.743 210 M HN 0.648 nan 8.290 nan 0.000 0.461 211 T N -2.168 112.393 114.554 0.012 0.000 2.912 211 T HA 0.377 4.727 4.350 -0.000 0.000 0.280 211 T C 0.904 175.613 174.700 0.014 0.000 0.989 211 T CA -0.737 61.368 62.100 0.010 0.000 0.995 211 T CB 1.595 70.467 68.868 0.007 0.000 1.077 211 T HN 0.748 nan 8.240 nan 0.000 0.531 212 R N 0.741 121.248 120.500 0.011 0.000 2.127 212 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 212 R C 1.056 177.368 176.300 0.020 0.000 1.134 212 R CA 2.186 58.295 56.100 0.015 0.000 0.975 212 R CB -1.019 29.287 30.300 0.010 0.000 0.865 212 R HN 0.849 nan 8.270 nan 0.000 0.447 213 D N -0.145 120.264 120.400 0.015 0.000 2.194 213 D HA -0.108 4.532 4.640 -0.000 0.000 0.204 213 D C 1.590 177.903 176.300 0.021 0.000 0.964 213 D CA 0.827 54.836 54.000 0.015 0.000 0.846 213 D CB -0.416 40.388 40.800 0.007 0.000 0.962 213 D HN 0.417 nan 8.370 nan 0.000 0.490 214 E N 0.635 120.849 120.200 0.023 0.000 2.107 214 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 214 E C 2.247 178.882 176.600 0.057 0.000 0.982 214 E CA 0.384 56.803 56.400 0.032 0.000 0.809 214 E CB 0.084 29.800 29.700 0.027 0.000 0.756 214 E HN 0.050 nan 8.360 nan 0.000 0.459 215 V N 1.950 121.901 119.914 0.061 0.000 2.233 215 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 215 V C 2.138 178.302 176.094 0.116 0.000 1.050 215 V CA 1.895 64.251 62.300 0.094 0.000 1.010 215 V CB -0.401 31.464 31.823 0.070 0.000 0.637 215 V HN 0.209 nan 8.190 nan 0.000 0.444 216 K N -0.474 119.973 120.400 0.078 0.000 2.211 216 K HA -0.242 4.078 4.320 -0.000 0.000 0.204 216 K C 2.176 178.806 176.600 0.050 0.000 1.047 216 K CA 1.592 57.918 56.287 0.065 0.000 0.935 216 K CB -0.202 32.321 32.500 0.039 0.000 0.728 216 K HN 0.590 nan 8.250 nan 0.000 0.452 217 Q N -0.208 119.621 119.800 0.049 0.000 2.245 217 Q HA -0.021 4.319 4.340 -0.000 0.000 0.201 217 Q C 2.113 178.144 176.000 0.053 0.000 0.955 217 Q CA 0.903 56.728 55.803 0.038 0.000 0.870 217 Q CB 0.022 28.777 28.738 0.029 0.000 0.945 217 Q HN 0.313 nan 8.270 nan 0.000 0.461 218 A N 1.146 124.024 122.820 0.096 0.000 1.898 218 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 218 A C 2.027 179.618 177.584 0.011 0.000 1.181 218 A CA 1.030 53.153 52.037 0.142 0.000 0.620 218 A CB -0.581 18.585 19.000 0.277 0.000 0.819 218 A HN 0.290 nan 8.150 nan 0.000 0.442 219 I N -0.352 120.206 120.570 -0.019 0.000 2.208 219 I HA -0.229 3.940 4.170 -0.000 0.000 0.245 219 I C 2.396 178.354 176.117 -0.264 0.000 1.097 219 I CA 1.330 62.451 61.300 -0.298 0.000 1.363 219 I CB -0.437 37.534 38.000 -0.048 0.000 1.051 219 I HN 0.295 nan 8.210 nan 0.000 0.413 220 E N 0.691 120.815 120.200 -0.127 0.000 2.106 220 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 220 E C 2.276 178.808 176.600 -0.114 0.000 0.984 220 E CA 0.830 57.157 56.400 -0.121 0.000 0.806 220 E CB -0.214 29.453 29.700 -0.055 0.000 0.750 220 E HN 0.485 nan 8.360 nan 0.000 0.458 221 L N 0.488 121.676 121.223 -0.059 0.000 2.017 221 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 221 L C 2.302 179.126 176.870 -0.076 0.000 1.073 221 L CA 1.481 56.315 54.840 -0.010 0.000 0.745 221 L CB -0.449 41.659 42.059 0.081 0.000 0.894 221 L HN 0.049 nan 8.230 nan 0.000 0.432 222 A N -0.143 122.591 122.820 -0.143 0.000 1.908 222 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 222 A C 2.223 179.665 177.584 -0.237 0.000 1.181 222 A CA 1.745 53.691 52.037 -0.152 0.000 0.627 222 A CB -0.423 18.331 19.000 -0.411 0.000 0.818 222 A HN 0.400 nan 8.150 nan 0.000 0.445 223 K N -0.524 119.613 120.400 -0.440 0.000 2.147 223 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 223 K C 2.164 178.552 176.600 -0.353 0.000 1.049 223 K CA 1.421 57.329 56.287 -0.632 0.000 0.936 223 K CB -0.107 32.042 32.500 -0.585 0.000 0.722 223 K HN 0.508 nan 8.250 nan 0.000 0.446 224 K N 0.441 120.712 120.400 -0.215 0.000 2.031 224 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 224 K C 2.158 178.696 176.600 -0.102 0.000 1.049 224 K CA 1.334 57.537 56.287 -0.139 0.000 0.939 224 K CB -0.154 32.284 32.500 -0.104 0.000 0.717 224 K HN 0.180 nan 8.250 nan 0.000 0.438 225 G N 0.642 109.392 108.800 -0.083 0.000 2.422 225 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 225 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 225 G C 1.566 176.460 174.900 -0.010 0.000 1.146 225 G CA 0.973 46.051 45.100 -0.035 0.000 0.769 225 G HN 0.430 nan 8.290 nan 0.000 0.547 226 A N 0.773 123.572 122.820 -0.034 0.000 1.883 226 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 226 A C 2.433 180.029 177.584 0.020 0.000 1.186 226 A CA 1.372 53.414 52.037 0.010 0.000 0.624 226 A CB -0.485 18.472 19.000 -0.073 0.000 0.822 226 A HN 0.352 nan 8.150 nan 0.000 0.444 227 L N -0.973 120.221 121.223 -0.048 0.000 2.083 227 L HA -0.267 4.073 4.340 -0.000 0.000 0.209 227 L C 2.923 179.854 176.870 0.102 0.000 1.083 227 L CA 1.595 56.449 54.840 0.023 0.000 0.752 227 L CB -0.613 41.419 42.059 -0.046 0.000 0.899 227 L HN 0.516 nan 8.230 nan 0.000 0.433 228 Q N 0.058 119.882 119.800 0.039 0.000 2.020 228 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 228 Q C 2.318 178.349 176.000 0.052 0.000 0.982 228 Q CA 1.603 57.425 55.803 0.032 0.000 0.838 228 Q CB -0.141 28.598 28.738 0.002 0.000 0.899 228 Q HN 0.521 nan 8.270 nan 0.000 0.423 229 I N -0.200 120.410 120.570 0.067 0.000 2.454 229 I HA -0.273 3.897 4.170 -0.000 0.000 0.254 229 I C 2.150 178.329 176.117 0.103 0.000 1.156 229 I CA 0.948 62.294 61.300 0.075 0.000 1.433 229 I CB -0.276 37.777 38.000 0.089 0.000 1.082 229 I HN 0.278 nan 8.210 nan 0.000 0.432 230 Y N 1.894 122.201 120.300 0.011 0.000 2.293 230 Y HA -0.172 4.378 4.550 -0.000 0.000 0.291 230 Y C 2.369 178.274 175.900 0.009 0.000 1.137 230 Y CA 1.388 59.496 58.100 0.014 0.000 1.202 230 Y CB -0.031 38.431 38.460 0.003 0.000 0.990 230 Y HN 0.080 nan 8.280 nan 0.000 0.537 231 E N -0.189 119.930 120.200 -0.135 0.000 2.230 231 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 231 E C 2.097 178.606 176.600 -0.151 0.000 0.987 231 E CA 0.892 57.166 56.400 -0.211 0.000 0.841 231 E CB -0.182 29.477 29.700 -0.067 0.000 0.783 231 E HN 0.614 nan 8.360 nan 0.000 0.481 232 M N 0.221 119.773 119.600 -0.080 0.000 2.254 232 M HA -0.131 4.349 4.480 -0.000 0.000 0.265 232 M C 2.127 178.392 176.300 -0.058 0.000 1.066 232 M CA 1.218 56.490 55.300 -0.047 0.000 1.123 232 M CB -0.078 32.516 32.600 -0.010 0.000 1.388 232 M HN 0.028 nan 8.290 nan 0.000 0.425 233 Q N -0.166 119.583 119.800 -0.085 0.000 2.083 233 Q HA -0.109 4.231 4.340 -0.000 0.000 0.198 233 Q C 2.120 178.049 176.000 -0.118 0.000 0.969 233 Q CA 1.122 56.883 55.803 -0.069 0.000 0.838 233 Q CB -0.100 28.619 28.738 -0.031 0.000 0.900 233 Q HN 0.510 nan 8.270 nan 0.000 0.436 234 R N 0.672 121.027 120.500 -0.242 0.000 2.070 234 R HA -0.147 4.192 4.340 -0.000 0.000 0.232 234 R C 2.347 178.581 176.300 -0.111 0.000 1.138 234 R CA 1.217 57.186 56.100 -0.219 0.000 0.936 234 R CB -0.308 29.795 30.300 -0.329 0.000 0.839 234 R HN 0.240 nan 8.270 nan 0.000 0.429 235 E N 1.135 121.277 120.200 -0.096 0.000 2.070 235 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 235 E C 1.866 178.458 176.600 -0.013 0.000 1.004 235 E CA 1.735 58.108 56.400 -0.045 0.000 0.805 235 E CB -0.093 29.584 29.700 -0.039 0.000 0.744 235 E HN 0.327 nan 8.360 nan 0.000 0.451 236 A N 1.114 123.928 122.820 -0.010 0.000 1.908 236 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 236 A C 2.431 180.046 177.584 0.050 0.000 1.181 236 A CA 1.674 53.725 52.037 0.023 0.000 0.627 236 A CB -0.663 18.352 19.000 0.025 0.000 0.818 236 A HN 0.327 nan 8.150 nan 0.000 0.445 237 I N -0.470 120.119 120.570 0.032 0.000 2.133 237 I HA -0.236 3.934 4.170 -0.000 0.000 0.238 237 I C 2.457 178.638 176.117 0.107 0.000 1.074 237 I CA 1.125 62.461 61.300 0.061 0.000 1.342 237 I CB -0.480 37.496 38.000 -0.039 0.000 1.053 237 I HN 0.288 nan 8.210 nan 0.000 0.404 238 L N 0.391 121.636 121.223 0.037 0.000 1.990 238 L HA -0.281 4.059 4.340 -0.000 0.000 0.213 238 L C 2.824 179.750 176.870 0.092 0.000 1.072 238 L CA 1.630 56.503 54.840 0.054 0.000 0.755 238 L CB -0.779 41.285 42.059 0.009 0.000 0.889 238 L HN 0.273 nan 8.230 nan 0.000 0.432 239 R N 0.360 120.897 120.500 0.061 0.000 2.113 239 R HA -0.278 4.062 4.340 -0.000 0.000 0.244 239 R C 2.474 178.812 176.300 0.063 0.000 1.142 239 R CA 2.177 58.308 56.100 0.050 0.000 0.953 239 R CB -0.213 30.107 30.300 0.034 0.000 0.860 239 R HN 0.093 nan 8.270 nan 0.000 0.438 240 R N -0.520 120.040 120.500 0.100 0.000 2.096 240 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 240 R C 1.358 177.661 176.300 0.005 0.000 1.127 240 R CA 1.744 57.883 56.100 0.066 0.000 0.968 240 R CB -0.460 29.918 30.300 0.129 0.000 0.861 240 R HN 0.392 nan 8.270 nan 0.000 0.440 241 Y N -0.638 119.659 120.300 -0.004 0.000 2.462 241 Y HA 0.254 4.804 4.550 -0.000 0.000 0.261 241 Y C 1.612 177.511 175.900 -0.003 0.000 1.146 241 Y CA -0.236 57.862 58.100 -0.003 0.000 1.283 241 Y CB 0.019 38.478 38.460 -0.002 0.000 1.090 241 Y HN -0.035 nan 8.280 nan 0.000 0.526 242 I N -0.007 120.631 120.570 0.113 0.000 2.185 242 I HA -0.385 3.785 4.170 -0.000 0.000 0.246 242 I C 2.290 178.430 176.117 0.039 0.000 1.088 242 I CA 1.727 63.067 61.300 0.065 0.000 1.347 242 I CB -0.166 37.857 38.000 0.039 0.000 1.041 242 I HN 0.317 nan 8.210 nan 0.000 0.415 243 E N 0.353 120.560 120.200 0.011 0.000 2.015 243 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 243 E C 2.272 178.871 176.600 -0.001 0.000 0.991 243 E CA 2.081 58.478 56.400 -0.005 0.000 0.802 243 E CB 0.009 29.692 29.700 -0.029 0.000 0.759 243 E HN 0.448 nan 8.360 nan 0.000 0.447 244 V N -0.828 119.078 119.914 -0.014 0.000 2.469 244 V HA -0.149 3.971 4.120 -0.000 0.000 0.251 244 V C 2.246 178.367 176.094 0.046 0.000 1.064 244 V CA 1.892 64.193 62.300 0.002 0.000 1.066 244 V CB -1.554 30.255 31.823 -0.024 0.000 0.667 244 V HN 0.320 nan 8.190 nan 0.000 0.461 245 G N 0.054 108.900 108.800 0.076 0.000 2.421 245 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 245 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 245 G C 1.475 176.402 174.900 0.044 0.000 1.171 245 G CA 0.931 46.076 45.100 0.075 0.000 0.775 245 G HN 0.606 nan 8.290 nan 0.000 0.543 246 E N -0.039 120.181 120.200 0.033 0.000 2.150 246 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 246 E C 2.273 178.884 176.600 0.017 0.000 0.985 246 E CA 0.757 57.170 56.400 0.022 0.000 0.814 246 E CB -0.058 29.651 29.700 0.016 0.000 0.752 246 E HN 0.651 nan 8.360 nan 0.000 0.466 247 E N 0.585 120.794 120.200 0.016 0.000 2.072 247 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 247 E C 2.022 178.631 176.600 0.015 0.000 0.985 247 E CA 0.916 57.323 56.400 0.011 0.000 0.801 247 E CB 0.051 29.755 29.700 0.006 0.000 0.750 247 E HN 0.089 nan 8.360 nan 0.000 0.452 248 M N 1.403 121.017 119.600 0.023 0.000 2.229 248 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 248 M C 1.630 177.943 176.300 0.021 0.000 1.063 248 M CA 1.383 56.698 55.300 0.025 0.000 1.114 248 M CB -0.064 32.557 32.600 0.035 0.000 1.387 248 M HN 0.047 nan 8.290 nan 0.000 0.420 249 D N -0.444 119.969 120.400 0.021 0.000 2.269 249 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 249 D C 1.471 177.779 176.300 0.013 0.000 0.963 249 D CA 0.978 54.988 54.000 0.017 0.000 0.864 249 D CB 0.162 40.973 40.800 0.017 0.000 0.936 249 D HN 0.548 nan 8.370 nan 0.000 0.505 250 E N -0.450 119.757 120.200 0.012 0.000 2.140 250 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 250 E C 2.269 178.874 176.600 0.009 0.000 0.973 250 E CA 0.172 56.577 56.400 0.009 0.000 0.829 250 E CB 0.488 30.192 29.700 0.008 0.000 0.781 250 E HN 0.330 nan 8.360 nan 0.000 0.466 251 I N 0.533 121.109 120.570 0.010 0.000 2.277 251 I HA -0.090 4.080 4.170 -0.000 0.000 0.243 251 I C 1.443 177.567 176.117 0.010 0.000 1.094 251 I CA 0.601 61.907 61.300 0.010 0.000 1.393 251 I CB -0.027 37.979 38.000 0.011 0.000 1.078 251 I HN -0.020 nan 8.210 nan 0.000 0.417 252 T N 0.000 114.561 114.554 0.012 0.000 3.816 252 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 252 T CA 0.000 62.108 62.100 0.013 0.000 1.349 252 T CB 0.000 68.877 68.868 0.015 0.000 0.612 252 T HN 0.000 nan 8.240 nan 0.000 0.658