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 2ba1_1_D DATA FIRST_RESID 9 DATA SEQUENCE EKLIVDGLRL DGRKFDELRP IKIEASVLKR ADGSCYLEMG KNKVIAAVFG DATA SEQUENCE PREVHPRHLQ DPSKAIIRYR YNMAPFSVEE RKRPGPDRRS IEISKVSKEA DATA SEQUENCE FEAVIMKELF PRSAIDIFVE VLQADAGSRT ACLNAASVAL VDAGVPMKGM DATA SEQUENCE ITSVAVGKAD GQLVLDPMKE EDNFGEADMP FAFLIRNGKI ESIALLQMDG DATA SEQUENCE RMTRDEVKQA IELAKKGALQ IYEMQREAIL RRYIEVGEEM DEITE 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.567 176.600 -0.055 0.000 1.382 9 E CA 0.000 56.354 56.400 -0.076 0.000 0.976 9 E CB 0.000 29.618 29.700 -0.136 0.000 0.812 10 K N 4.211 124.581 120.400 -0.050 0.000 2.385 10 K HA 0.484 4.802 4.320 -0.002 0.000 0.248 10 K C 0.121 176.707 176.600 -0.023 0.000 0.955 10 K CA -0.510 55.763 56.287 -0.024 0.000 0.816 10 K CB 1.164 33.656 32.500 -0.013 0.000 1.250 10 K HN 0.499 nan 8.250 nan 0.000 0.434 11 L N 2.335 123.560 121.223 0.002 0.000 2.408 11 L HA 0.279 4.618 4.340 -0.002 0.000 0.215 11 L C 0.193 177.078 176.870 0.025 0.000 1.081 11 L CA 0.107 54.957 54.840 0.017 0.000 0.840 11 L CB 0.438 42.525 42.059 0.047 0.000 1.002 11 L HN 0.444 nan 8.230 nan 0.000 0.468 12 I N 1.990 122.574 120.570 0.023 0.000 2.420 12 I HA 0.217 4.386 4.170 -0.002 0.000 0.282 12 I C -0.332 175.794 176.117 0.016 0.000 1.019 12 I CA -0.535 60.781 61.300 0.027 0.000 1.130 12 I CB 1.663 39.681 38.000 0.030 0.000 1.262 12 I HN -0.261 nan 8.210 nan 0.000 0.454 13 V N 2.921 122.845 119.914 0.015 0.000 2.284 13 V HA 0.580 4.699 4.120 -0.002 0.000 0.274 13 V C -0.268 175.834 176.094 0.013 0.000 1.023 13 V CA -0.488 61.817 62.300 0.009 0.000 0.808 13 V CB 1.000 32.825 31.823 0.004 0.000 1.035 13 V HN 0.750 nan 8.190 nan 0.000 0.445 14 D N 3.970 124.376 120.400 0.010 0.000 2.737 14 D HA -0.135 4.504 4.640 -0.002 0.000 0.243 14 D C 1.351 177.663 176.300 0.021 0.000 1.109 14 D CA 1.808 55.815 54.000 0.011 0.000 0.702 14 D CB -1.282 39.524 40.800 0.010 0.000 1.068 14 D HN 1.749 nan 8.370 nan 0.000 0.432 15 G N -1.220 107.595 108.800 0.024 0.000 2.328 15 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.256 15 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.256 15 G C 0.442 175.386 174.900 0.073 0.000 1.014 15 G CA 0.687 45.815 45.100 0.046 0.000 0.620 15 G HN 0.505 nan 8.290 nan 0.000 0.530 16 L N 0.961 122.216 121.223 0.053 0.000 2.325 16 L HA 0.597 4.936 4.340 -0.002 0.000 0.279 16 L C 1.060 177.959 176.870 0.048 0.000 1.054 16 L CA -1.060 53.811 54.840 0.053 0.000 0.804 16 L CB 1.186 43.267 42.059 0.037 0.000 1.200 16 L HN 0.142 nan 8.230 nan 0.000 0.436 17 R N 1.402 121.933 120.500 0.052 0.000 2.549 17 R HA 0.233 4.572 4.340 -0.002 0.000 0.267 17 R C 0.767 177.086 176.300 0.032 0.000 1.045 17 R CA -1.015 55.113 56.100 0.047 0.000 1.115 17 R CB 0.750 31.084 30.300 0.057 0.000 1.121 17 R HN 0.364 nan 8.270 nan 0.000 0.543 18 L N 1.644 122.882 121.223 0.026 0.000 2.171 18 L HA -0.264 4.075 4.340 -0.002 0.000 0.216 18 L C 1.667 178.548 176.870 0.018 0.000 1.084 18 L CA 1.973 56.823 54.840 0.016 0.000 0.771 18 L CB -0.715 41.350 42.059 0.010 0.000 0.890 18 L HN 0.765 nan 8.230 nan 0.000 0.437 19 D N -2.402 118.012 120.400 0.024 0.000 2.340 19 D HA 0.140 4.779 4.640 -0.002 0.000 0.217 19 D C 1.515 177.828 176.300 0.021 0.000 1.081 19 D CA 0.745 54.758 54.000 0.023 0.000 0.842 19 D CB 0.043 40.859 40.800 0.026 0.000 0.934 19 D HN 0.308 nan 8.370 nan 0.000 0.511 20 G N 0.721 109.534 108.800 0.023 0.000 2.176 20 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.253 20 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.253 20 G C 0.374 175.288 174.900 0.024 0.000 0.979 20 G CA -0.122 44.991 45.100 0.022 0.000 0.641 20 G HN 0.411 nan 8.290 nan 0.000 0.530 21 R N 0.453 120.968 120.500 0.026 0.000 2.637 21 R HA 0.494 4.833 4.340 -0.002 0.000 0.269 21 R C 0.448 176.770 176.300 0.036 0.000 1.089 21 R CA -0.144 55.968 56.100 0.020 0.000 1.177 21 R CB 0.643 30.950 30.300 0.013 0.000 1.091 21 R HN 0.255 nan 8.270 nan 0.000 0.540 22 K N 1.067 121.479 120.400 0.020 0.000 2.090 22 K HA 0.094 4.413 4.320 -0.002 0.000 0.249 22 K C 1.260 177.881 176.600 0.035 0.000 0.995 22 K CA -0.348 55.976 56.287 0.062 0.000 0.914 22 K CB 0.424 32.942 32.500 0.030 0.000 1.057 22 K HN 0.483 nan 8.250 nan 0.000 0.462 23 F N 1.029 120.987 119.950 0.013 0.000 2.236 23 F HA -0.190 4.336 4.527 -0.002 0.000 0.302 23 F C 0.940 176.749 175.800 0.015 0.000 1.073 23 F CA 1.143 59.153 58.000 0.016 0.000 1.336 23 F CB -0.296 38.713 39.000 0.014 0.000 1.040 23 F HN 0.512 nan 8.300 nan 0.000 0.507 24 D N -0.018 119.742 120.400 -1.067 0.000 2.643 24 D HA 0.115 4.753 4.640 -0.002 0.000 0.244 24 D C -0.554 175.521 176.300 -0.375 0.000 1.257 24 D CA -0.234 53.273 54.000 -0.822 0.000 0.831 24 D CB -0.543 39.549 40.800 -1.180 0.000 1.043 24 D HN 0.493 nan 8.370 nan 0.000 0.488 25 E N 0.840 120.905 120.200 -0.225 0.000 2.145 25 E HA 0.339 4.688 4.350 -0.002 0.000 0.270 25 E C 0.076 176.637 176.600 -0.066 0.000 0.906 25 E CA -0.767 55.561 56.400 -0.121 0.000 0.761 25 E CB 2.420 32.072 29.700 -0.079 0.000 1.116 25 E HN 0.195 nan 8.360 nan 0.000 0.408 26 L N 2.654 123.846 121.223 -0.051 0.000 2.473 26 L HA 0.209 4.547 4.340 -0.002 0.000 0.268 26 L C 1.057 177.920 176.870 -0.011 0.000 1.215 26 L CA 0.098 54.925 54.840 -0.022 0.000 0.823 26 L CB 0.214 42.264 42.059 -0.015 0.000 1.099 26 L HN 0.375 nan 8.230 nan 0.000 0.483 27 R N 1.591 122.092 120.500 0.003 0.000 2.583 27 R HA 0.267 4.605 4.340 -0.002 0.000 0.268 27 R C -2.172 174.131 176.300 0.005 0.000 1.101 27 R CA -1.483 54.622 56.100 0.008 0.000 1.180 27 R CB 0.124 30.435 30.300 0.018 0.000 1.128 27 R HN 0.417 nan 8.270 nan 0.000 0.568 28 P HA -0.003 nan 4.420 nan 0.000 0.264 28 P C -0.694 176.608 177.300 0.004 0.000 1.193 28 P CA 0.820 63.923 63.100 0.006 0.000 0.763 28 P CB 0.474 32.181 31.700 0.011 0.000 0.810 29 I N 2.827 123.397 120.570 -0.000 0.000 2.603 29 I HA 0.450 4.619 4.170 -0.002 0.000 0.300 29 I C 0.445 176.558 176.117 -0.007 0.000 1.017 29 I CA -0.788 60.508 61.300 -0.007 0.000 1.098 29 I CB 2.342 40.340 38.000 -0.004 0.000 1.279 29 I HN 0.230 nan 8.210 nan 0.000 0.437 30 K N 6.485 126.873 120.400 -0.021 0.000 2.535 30 K HA 0.679 4.998 4.320 -0.002 0.000 0.250 30 K C -1.820 174.763 176.600 -0.029 0.000 0.948 30 K CA -0.458 55.825 56.287 -0.006 0.000 0.796 30 K CB 1.910 34.423 32.500 0.022 0.000 1.216 30 K HN 0.515 nan 8.250 nan 0.000 0.432 31 I N 2.626 123.197 120.570 0.003 0.000 2.534 31 I HA 0.303 4.472 4.170 -0.002 0.000 0.288 31 I C -1.099 175.046 176.117 0.046 0.000 1.077 31 I CA -0.785 60.518 61.300 0.006 0.000 1.051 31 I CB 2.241 40.241 38.000 -0.001 0.000 1.234 31 I HN 0.560 nan 8.210 nan 0.000 0.425 32 E N 4.777 125.026 120.200 0.083 0.000 2.246 32 E HA 0.755 5.104 4.350 -0.002 0.000 0.266 32 E C -1.139 175.510 176.600 0.082 0.000 0.880 32 E CA -0.438 56.019 56.400 0.094 0.000 0.762 32 E CB 1.872 31.657 29.700 0.141 0.000 1.180 32 E HN 0.700 nan 8.360 nan 0.000 0.416 33 A N 2.763 125.615 122.820 0.053 0.000 2.252 33 A HA 0.605 4.924 4.320 -0.002 0.000 0.305 33 A C 0.037 177.639 177.584 0.030 0.000 1.097 33 A CA -0.013 52.048 52.037 0.039 0.000 0.849 33 A CB 0.532 19.551 19.000 0.032 0.000 1.142 33 A HN 0.843 nan 8.150 nan 0.000 0.499 34 S N -1.299 114.407 115.700 0.012 0.000 3.356 34 S HA -0.138 4.331 4.470 -0.002 0.000 0.376 34 S C 0.572 175.173 174.600 0.002 0.000 0.924 34 S CA 0.640 58.838 58.200 -0.003 0.000 1.316 34 S CB -1.002 62.197 63.200 -0.002 0.000 0.922 34 S HN 1.492 nan 8.310 nan 0.000 0.553 35 V N 1.956 121.874 119.914 0.006 0.000 3.621 35 V HA 0.369 4.488 4.120 -0.002 0.000 0.263 35 V C 0.340 176.428 176.094 -0.012 0.000 1.272 35 V CA 0.812 63.115 62.300 0.006 0.000 1.080 35 V CB 0.289 32.137 31.823 0.042 0.000 0.816 35 V HN 0.573 nan 8.190 nan 0.000 0.451 36 L N 0.488 121.700 121.223 -0.018 0.000 2.334 36 L HA 0.455 4.794 4.340 -0.002 0.000 0.276 36 L C 1.027 177.880 176.870 -0.027 0.000 1.014 36 L CA -0.175 54.652 54.840 -0.022 0.000 0.815 36 L CB 1.712 43.756 42.059 -0.025 0.000 1.268 36 L HN -0.027 nan 8.230 nan 0.000 0.428 37 K N 1.789 122.179 120.400 -0.015 0.000 2.067 37 K HA 0.098 4.417 4.320 -0.002 0.000 0.203 37 K C 0.381 176.980 176.600 -0.002 0.000 1.048 37 K CA 0.560 56.840 56.287 -0.011 0.000 0.954 37 K CB 0.408 32.904 32.500 -0.006 0.000 0.737 37 K HN 0.400 nan 8.250 nan 0.000 0.444 38 R N 1.519 122.031 120.500 0.021 0.000 3.235 38 R HA 0.370 4.709 4.340 -0.002 0.000 0.232 38 R C -1.002 175.361 176.300 0.105 0.000 1.475 38 R CA -0.090 56.051 56.100 0.068 0.000 1.405 38 R CB 0.380 30.730 30.300 0.084 0.000 1.266 38 R HN 0.292 nan 8.270 nan 0.000 0.650 39 A N 0.821 123.617 122.820 -0.041 0.000 2.585 39 A HA 0.234 4.553 4.320 -0.002 0.000 0.299 39 A C -0.219 177.187 177.584 -0.297 0.000 1.047 39 A CA -0.758 51.055 52.037 -0.374 0.000 0.723 39 A CB 0.984 19.710 19.000 -0.456 0.000 1.275 39 A HN 0.289 nan 8.150 nan 0.000 0.408 40 D N 0.697 120.869 120.400 -0.379 0.000 2.224 40 D HA 0.203 4.842 4.640 -0.002 0.000 0.205 40 D C 0.972 177.167 176.300 -0.175 0.000 0.965 40 D CA 2.217 56.096 54.000 -0.202 0.000 0.852 40 D CB 0.385 41.088 40.800 -0.162 0.000 0.947 40 D HN 0.971 nan 8.370 nan 0.000 0.494 41 G N -0.836 107.824 108.800 -0.234 0.000 2.698 41 G HA2 0.518 4.477 3.960 -0.002 0.000 0.293 41 G HA3 0.518 4.477 3.960 -0.002 0.000 0.293 41 G C -1.255 173.543 174.900 -0.169 0.000 1.437 41 G CA -0.279 44.729 45.100 -0.154 0.000 0.852 41 G HN 0.131 nan 8.290 nan 0.000 0.499 42 S N -2.231 113.411 115.700 -0.096 0.000 2.615 42 S HA 0.737 5.206 4.470 -0.002 0.000 0.268 42 S C -1.254 173.338 174.600 -0.013 0.000 1.146 42 S CA -0.430 57.729 58.200 -0.069 0.000 0.818 42 S CB 1.442 64.601 63.200 -0.069 0.000 1.111 42 S HN 2.324 nan 8.310 nan 0.000 0.465 43 C N 1.420 120.732 119.300 0.020 0.000 3.113 43 C HA 0.739 5.198 4.460 -0.002 0.000 0.376 43 C C -2.138 172.919 174.990 0.112 0.000 1.077 43 C CA -0.460 58.592 59.018 0.056 0.000 1.253 43 C CB 0.449 28.209 27.740 0.033 0.000 1.637 43 C HN 1.138 nan 8.230 nan 0.000 0.535 44 Y N 6.572 126.877 120.300 0.010 0.000 2.331 44 Y HA 0.801 5.350 4.550 -0.002 0.000 0.338 44 Y C -0.959 174.957 175.900 0.026 0.000 0.992 44 Y CA -0.976 57.134 58.100 0.017 0.000 1.121 44 Y CB 1.073 39.541 38.460 0.014 0.000 1.184 44 Y HN 0.856 nan 8.280 nan 0.000 0.469 45 L N 5.853 126.719 121.223 -0.595 0.000 2.371 45 L HA 0.600 4.939 4.340 -0.002 0.000 0.262 45 L C -1.614 174.938 176.870 -0.530 0.000 1.006 45 L CA -0.666 53.931 54.840 -0.405 0.000 0.818 45 L CB 2.362 44.328 42.059 -0.156 0.000 1.354 45 L HN 0.819 nan 8.230 nan 0.000 0.415 46 E N 4.823 124.843 120.200 -0.300 0.000 2.283 46 E HA 0.392 4.741 4.350 -0.002 0.000 0.258 46 E C -1.113 175.444 176.600 -0.073 0.000 0.893 46 E CA -0.284 56.002 56.400 -0.189 0.000 0.798 46 E CB 2.168 31.785 29.700 -0.138 0.000 1.242 46 E HN 0.542 nan 8.360 nan 0.000 0.414 47 M N 2.577 122.155 119.600 -0.037 0.000 2.044 47 M HA 0.335 4.814 4.480 -0.002 0.000 0.333 47 M C 0.633 176.941 176.300 0.013 0.000 1.004 47 M CA -0.107 55.192 55.300 -0.002 0.000 0.954 47 M CB 1.324 33.934 32.600 0.017 0.000 1.468 47 M HN 0.831 nan 8.290 nan 0.000 0.414 48 G N 3.502 112.311 108.800 0.015 0.000 2.582 48 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.288 48 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.288 48 G C 0.504 175.421 174.900 0.029 0.000 1.247 48 G CA -0.251 44.864 45.100 0.025 0.000 0.972 48 G HN 0.678 nan 8.290 nan 0.000 0.557 49 K N 1.533 121.956 120.400 0.038 0.000 2.555 49 K HA 0.024 4.343 4.320 -0.002 0.000 0.193 49 K C 0.818 177.448 176.600 0.050 0.000 1.032 49 K CA 0.114 56.430 56.287 0.047 0.000 1.004 49 K CB -0.459 32.072 32.500 0.052 0.000 0.804 49 K HN 0.408 nan 8.250 nan 0.000 0.496 50 N N 2.356 121.079 118.700 0.039 0.000 2.442 50 N HA 0.040 4.779 4.740 -0.002 0.000 0.265 50 N C -0.445 175.070 175.510 0.008 0.000 1.138 50 N CA 0.348 53.420 53.050 0.036 0.000 0.956 50 N CB 0.784 39.293 38.487 0.038 0.000 1.067 50 N HN -0.010 nan 8.380 nan 0.000 0.474 51 K N 1.959 122.379 120.400 0.033 0.000 2.394 51 K HA 0.497 4.816 4.320 -0.002 0.000 0.260 51 K C -0.909 175.706 176.600 0.026 0.000 0.967 51 K CA -0.612 55.690 56.287 0.025 0.000 0.855 51 K CB 1.904 34.504 32.500 0.167 0.000 1.101 51 K HN 0.145 nan 8.250 nan 0.000 0.433 52 V N 4.257 124.119 119.914 -0.086 0.000 2.925 52 V HA 0.541 4.660 4.120 -0.002 0.000 0.311 52 V C -0.834 175.257 176.094 -0.006 0.000 1.104 52 V CA -0.998 61.287 62.300 -0.026 0.000 0.954 52 V CB 2.528 34.337 31.823 -0.023 0.000 1.022 52 V HN 0.733 nan 8.190 nan 0.000 0.427 53 I N 2.471 123.083 120.570 0.071 0.000 2.619 53 I HA 0.887 5.056 4.170 -0.002 0.000 0.292 53 I C -0.570 175.576 176.117 0.047 0.000 1.100 53 I CA -0.447 60.921 61.300 0.113 0.000 1.043 53 I CB 1.929 40.047 38.000 0.196 0.000 1.239 53 I HN 0.780 nan 8.210 nan 0.000 0.420 54 A N 5.532 128.370 122.820 0.030 0.000 2.380 54 A HA 0.982 5.301 4.320 -0.002 0.000 0.315 54 A C -1.220 176.352 177.584 -0.021 0.000 1.101 54 A CA -0.396 51.633 52.037 -0.012 0.000 0.771 54 A CB 1.721 20.696 19.000 -0.042 0.000 1.287 54 A HN 1.028 nan 8.150 nan 0.000 0.436 55 A N 0.656 123.467 122.820 -0.015 0.000 2.422 55 A HA 0.696 5.015 4.320 -0.002 0.000 0.302 55 A C -1.317 176.200 177.584 -0.111 0.000 1.041 55 A CA -0.431 51.552 52.037 -0.091 0.000 0.708 55 A CB 1.521 20.517 19.000 -0.006 0.000 1.257 55 A HN 1.273 nan 8.150 nan 0.000 0.414 56 V N 1.902 121.616 119.914 -0.334 0.000 2.487 56 V HA 0.473 4.592 4.120 -0.002 0.000 0.298 56 V C -1.322 174.480 176.094 -0.488 0.000 1.028 56 V CA -0.198 61.944 62.300 -0.262 0.000 0.860 56 V CB 1.349 33.043 31.823 -0.215 0.000 0.991 56 V HN 0.734 nan 8.190 nan 0.000 0.427 57 F N 3.461 123.440 119.950 0.049 0.000 2.300 57 F HA 0.566 5.092 4.527 -0.002 0.000 0.364 57 F C 1.383 177.165 175.800 -0.030 0.000 1.090 57 F CA -0.491 57.523 58.000 0.025 0.000 1.200 57 F CB 0.883 39.928 39.000 0.075 0.000 1.493 57 F HN 0.670 nan 8.300 nan 0.000 0.518 58 G N 3.584 112.366 108.800 -0.031 0.000 3.748 58 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.279 58 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.279 58 G C -2.241 172.596 174.900 -0.104 0.000 1.302 58 G CA -1.022 44.022 45.100 -0.094 0.000 0.919 58 G HN 0.388 nan 8.290 nan 0.000 0.638 59 P HA 0.028 nan 4.420 nan 0.000 0.253 59 P C -0.142 177.110 177.300 -0.081 0.000 1.170 59 P CA 0.810 63.750 63.100 -0.267 0.000 0.806 59 P CB -0.094 31.220 31.700 -0.643 0.000 0.775 60 R N 1.702 122.191 120.500 -0.017 0.000 2.930 60 R HA 0.579 4.917 4.340 -0.002 0.000 0.257 60 R C -0.399 175.928 176.300 0.045 0.000 1.107 60 R CA -1.149 54.968 56.100 0.028 0.000 0.999 60 R CB 1.190 31.513 30.300 0.039 0.000 1.209 60 R HN 0.168 nan 8.270 nan 0.000 0.486 61 E N 0.875 121.116 120.200 0.069 0.000 2.290 61 E HA 0.100 4.449 4.350 -0.002 0.000 0.277 61 E C -0.653 176.012 176.600 0.108 0.000 1.035 61 E CA -0.509 55.957 56.400 0.110 0.000 0.873 61 E CB 1.822 31.618 29.700 0.161 0.000 1.029 61 E HN 0.299 nan 8.360 nan 0.000 0.419 62 V N 5.541 125.522 119.914 0.111 0.000 2.488 62 V HA -0.014 4.105 4.120 -0.002 0.000 0.277 62 V C 0.570 176.799 176.094 0.226 0.000 1.046 62 V CA 0.020 62.381 62.300 0.102 0.000 0.986 62 V CB 0.536 32.408 31.823 0.083 0.000 0.989 62 V HN 0.700 nan 8.190 nan 0.000 0.475 63 H N 6.400 125.499 119.070 0.047 0.000 2.260 63 H HA 0.144 4.698 4.556 -0.002 0.000 0.304 63 H C -1.293 174.070 175.328 0.058 0.000 1.059 63 H CA 1.058 57.131 56.048 0.042 0.000 1.305 63 H CB -1.388 28.391 29.762 0.028 0.000 1.388 63 H HN 0.628 nan 8.280 nan 0.000 0.496 64 P HA -0.005 nan 4.420 nan 0.000 0.257 64 P C 0.711 178.159 177.300 0.248 0.000 1.227 64 P CA 0.298 63.512 63.100 0.191 0.000 0.981 64 P CB 0.154 32.023 31.700 0.282 0.000 1.044 65 R N 3.450 124.031 120.500 0.135 0.000 2.204 65 R HA -0.225 4.113 4.340 -0.002 0.000 0.253 65 R C 2.003 178.418 176.300 0.192 0.000 1.172 65 R CA 2.013 58.188 56.100 0.125 0.000 0.994 65 R CB -0.515 29.820 30.300 0.058 0.000 0.874 65 R HN 0.679 nan 8.270 nan 0.000 0.462 66 H N -1.975 117.113 119.070 0.030 0.000 2.546 66 H HA 0.020 4.575 4.556 -0.002 0.000 0.277 66 H C 1.508 176.853 175.328 0.027 0.000 1.004 66 H CA 0.397 56.460 56.048 0.025 0.000 1.231 66 H CB 0.025 29.799 29.762 0.021 0.000 1.382 66 H HN 0.251 nan 8.280 nan 0.000 0.580 67 L N 0.476 121.743 121.223 0.075 0.000 2.585 67 L HA 0.078 4.417 4.340 -0.002 0.000 0.226 67 L C 0.927 177.810 176.870 0.023 0.000 1.113 67 L CA -0.075 54.734 54.840 -0.050 0.000 0.876 67 L CB 0.173 42.206 42.059 -0.043 0.000 1.072 67 L HN 0.322 nan 8.230 nan 0.000 0.468 68 Q N 1.605 121.445 119.800 0.067 0.000 2.297 68 Q HA -0.014 4.325 4.340 -0.002 0.000 0.267 68 Q C -0.670 175.360 176.000 0.049 0.000 1.006 68 Q CA 0.065 55.907 55.803 0.065 0.000 0.896 68 Q CB 0.805 29.590 28.738 0.079 0.000 1.186 68 Q HN 0.025 nan 8.270 nan 0.000 0.392 69 D N 5.883 126.311 120.400 0.046 0.000 2.280 69 D HA 0.177 4.816 4.640 -0.002 0.000 0.236 69 D C -1.740 174.587 176.300 0.044 0.000 1.082 69 D CA -2.100 51.923 54.000 0.039 0.000 0.834 69 D CB 1.667 42.489 40.800 0.036 0.000 1.100 69 D HN 0.412 nan 8.370 nan 0.000 0.486 70 P HA -0.130 nan 4.420 nan 0.000 0.222 70 P C 0.899 178.218 177.300 0.031 0.000 1.147 70 P CA 0.897 64.017 63.100 0.034 0.000 0.790 70 P CB 0.442 32.159 31.700 0.028 0.000 0.780 71 S N -1.288 114.430 115.700 0.030 0.000 2.527 71 S HA 0.116 4.584 4.470 -0.002 0.000 0.227 71 S C 0.838 175.458 174.600 0.033 0.000 1.059 71 S CA -0.248 57.967 58.200 0.025 0.000 0.919 71 S CB -0.307 62.904 63.200 0.018 0.000 0.805 71 S HN 0.273 nan 8.310 nan 0.000 0.500 72 K N 0.420 120.848 120.400 0.046 0.000 2.482 72 K HA 0.823 5.142 4.320 -0.002 0.000 0.257 72 K C -0.809 175.842 176.600 0.086 0.000 0.969 72 K CA -0.941 55.386 56.287 0.066 0.000 0.842 72 K CB 1.703 34.237 32.500 0.056 0.000 1.359 72 K HN 0.095 nan 8.250 nan 0.000 0.441 73 A N 2.225 125.121 122.820 0.127 0.000 2.425 73 A HA 0.386 4.705 4.320 -0.002 0.000 0.242 73 A C 0.321 177.952 177.584 0.078 0.000 1.077 73 A CA -0.711 51.399 52.037 0.122 0.000 0.781 73 A CB -0.281 18.819 19.000 0.166 0.000 1.020 73 A HN 0.802 nan 8.150 nan 0.000 0.494 74 I N -0.267 120.337 120.570 0.056 0.000 2.437 74 I HA 0.634 4.803 4.170 -0.002 0.000 0.298 74 I C -0.921 175.213 176.117 0.027 0.000 0.984 74 I CA -0.838 60.484 61.300 0.037 0.000 1.214 74 I CB 1.224 39.239 38.000 0.025 0.000 1.365 74 I HN 0.299 nan 8.210 nan 0.000 0.469 75 I N 5.153 125.740 120.570 0.027 0.000 2.404 75 I HA 0.529 4.697 4.170 -0.002 0.000 0.293 75 I C 0.033 176.157 176.117 0.011 0.000 0.992 75 I CA -0.484 60.829 61.300 0.022 0.000 1.149 75 I CB 1.325 39.361 38.000 0.059 0.000 1.315 75 I HN 0.745 nan 8.210 nan 0.000 0.446 76 R N 4.863 125.346 120.500 -0.029 0.000 2.670 76 R HA 0.569 4.908 4.340 -0.002 0.000 0.289 76 R C -1.653 174.598 176.300 -0.081 0.000 0.965 76 R CA -0.849 55.219 56.100 -0.054 0.000 0.899 76 R CB 2.963 33.201 30.300 -0.103 0.000 1.173 76 R HN 0.590 nan 8.270 nan 0.000 0.456 77 Y N 1.583 121.778 120.300 -0.175 0.000 2.433 77 Y HA 0.384 4.933 4.550 -0.002 0.000 0.337 77 Y C -1.131 174.690 175.900 -0.131 0.000 1.026 77 Y CA -0.879 57.116 58.100 -0.175 0.000 1.037 77 Y CB 1.797 40.231 38.460 -0.042 0.000 1.245 77 Y HN 0.470 nan 8.280 nan 0.000 0.443 78 R N 6.021 126.396 120.500 -0.209 0.000 2.435 78 R HA 0.289 4.628 4.340 -0.002 0.000 0.308 78 R C -2.179 174.153 176.300 0.053 0.000 0.975 78 R CA -0.676 55.422 56.100 -0.004 0.000 0.867 78 R CB 0.924 31.189 30.300 -0.059 0.000 1.171 78 R HN 0.769 nan 8.270 nan 0.000 0.470 79 Y N 4.216 124.597 120.300 0.135 0.000 2.308 79 Y HA 0.433 4.982 4.550 -0.002 0.000 0.329 79 Y C -1.010 174.931 175.900 0.069 0.000 1.111 79 Y CA -0.246 57.934 58.100 0.134 0.000 1.179 79 Y CB 1.109 39.697 38.460 0.213 0.000 1.201 79 Y HN 0.727 nan 8.280 nan 0.000 0.483 80 N N 5.650 124.111 118.700 -0.399 0.000 2.406 80 N HA 0.328 5.067 4.740 -0.002 0.000 0.283 80 N C -1.912 173.352 175.510 -0.409 0.000 1.074 80 N CA -0.556 52.342 53.050 -0.253 0.000 0.916 80 N CB 1.367 39.798 38.487 -0.094 0.000 1.639 80 N HN 0.706 nan 8.380 nan 0.000 0.485 81 M N 2.230 121.662 119.600 -0.280 0.000 2.238 81 M HA 0.558 5.037 4.480 -0.002 0.000 0.350 81 M C 0.170 176.320 176.300 -0.249 0.000 1.138 81 M CA -0.984 54.163 55.300 -0.255 0.000 1.040 81 M CB 1.660 34.183 32.600 -0.128 0.000 1.639 81 M HN 0.714 nan 8.290 nan 0.000 0.451 82 A N 4.880 127.484 122.820 -0.361 0.000 2.477 82 A HA 0.313 4.632 4.320 -0.002 0.000 0.246 82 A C -1.505 175.738 177.584 -0.567 0.000 1.078 82 A CA -1.187 50.480 52.037 -0.616 0.000 0.770 82 A CB -0.424 17.879 19.000 -1.162 0.000 1.011 82 A HN 0.636 nan 8.150 nan 0.000 0.494 83 P HA -0.188 nan 4.420 nan 0.000 0.220 83 P C 0.632 177.855 177.300 -0.129 0.000 1.144 83 P CA 1.615 64.592 63.100 -0.205 0.000 0.800 83 P CB -0.172 31.479 31.700 -0.083 0.000 0.772 84 F N -1.491 118.465 119.950 0.009 0.000 2.641 84 F HA 0.354 4.880 4.527 -0.002 0.000 0.302 84 F C 1.577 177.387 175.800 0.017 0.000 1.098 84 F CA -0.046 57.962 58.000 0.013 0.000 1.318 84 F CB -0.988 38.019 39.000 0.011 0.000 1.035 84 F HN -0.175 nan 8.300 nan 0.000 0.551 85 S N -0.110 115.567 115.700 -0.039 0.000 2.528 85 S HA 0.204 4.673 4.470 -0.002 0.000 0.219 85 S C 0.524 175.162 174.600 0.062 0.000 0.985 85 S CA 0.304 58.533 58.200 0.050 0.000 0.914 85 S CB -0.822 62.338 63.200 -0.066 0.000 0.776 85 S HN 0.236 nan 8.310 nan 0.000 0.526 86 V N -1.146 118.797 119.914 0.048 0.000 2.994 86 V HA 0.535 4.654 4.120 -0.002 0.000 0.318 86 V C 1.260 177.391 176.094 0.063 0.000 1.085 86 V CA -0.840 61.491 62.300 0.051 0.000 0.998 86 V CB 1.505 33.348 31.823 0.033 0.000 1.063 86 V HN 0.224 nan 8.190 nan 0.000 0.447 87 E N 0.360 120.594 120.200 0.058 0.000 2.118 87 E HA -0.136 4.213 4.350 -0.002 0.000 0.195 87 E C 0.410 177.041 176.600 0.052 0.000 0.992 87 E CA 1.255 57.689 56.400 0.057 0.000 0.804 87 E CB 0.274 30.005 29.700 0.053 0.000 0.741 87 E HN 0.797 nan 8.360 nan 0.000 0.458 88 E N 1.581 121.808 120.200 0.044 0.000 2.073 88 E HA 0.083 4.432 4.350 -0.002 0.000 0.269 88 E C -0.683 175.939 176.600 0.037 0.000 0.917 88 E CA -0.541 55.882 56.400 0.038 0.000 0.757 88 E CB 1.178 30.896 29.700 0.031 0.000 1.111 88 E HN 0.093 nan 8.360 nan 0.000 0.410 89 R N 3.845 124.372 120.500 0.044 0.000 3.588 89 R HA -0.133 4.206 4.340 -0.002 0.000 0.321 89 R C 0.089 176.402 176.300 0.023 0.000 0.664 89 R CA 0.643 56.769 56.100 0.043 0.000 1.038 89 R CB -0.383 29.949 30.300 0.053 0.000 0.907 89 R HN 0.441 nan 8.270 nan 0.000 0.358 90 K N 3.992 124.396 120.400 0.007 0.000 2.276 90 K HA 0.010 4.328 4.320 -0.002 0.000 0.259 90 K C -0.125 176.470 176.600 -0.009 0.000 1.001 90 K CA -0.302 55.983 56.287 -0.002 0.000 0.927 90 K CB 0.530 33.022 32.500 -0.013 0.000 0.969 90 K HN 0.599 nan 8.250 nan 0.000 0.490 91 R N 3.532 124.030 120.500 -0.004 0.000 2.254 91 R HA 0.350 4.689 4.340 -0.002 0.000 0.318 91 R C -2.260 174.032 176.300 -0.013 0.000 1.031 91 R CA -1.759 54.338 56.100 -0.005 0.000 0.905 91 R CB 0.441 30.743 30.300 0.003 0.000 1.050 91 R HN 0.436 nan 8.270 nan 0.000 0.456 92 P HA 0.124 nan 4.420 nan 0.000 0.269 92 P C -0.006 177.288 177.300 -0.011 0.000 1.211 92 P CA 0.421 63.504 63.100 -0.028 0.000 0.781 92 P CB 0.513 32.196 31.700 -0.028 0.000 0.877 93 G N 1.073 109.869 108.800 -0.008 0.000 3.055 93 G HA2 0.012 3.971 3.960 -0.002 0.000 0.685 93 G HA3 0.012 3.971 3.960 -0.002 0.000 0.685 93 G C -2.962 171.949 174.900 0.018 0.000 1.212 93 G CA -0.894 44.210 45.100 0.007 0.000 0.822 93 G HN 0.622 nan 8.290 nan 0.000 0.610 94 P HA 0.163 nan 4.420 nan 0.000 0.261 94 P C -0.495 176.829 177.300 0.041 0.000 1.158 94 P CA 0.446 63.573 63.100 0.045 0.000 0.758 94 P CB 0.807 32.533 31.700 0.045 0.000 0.763 95 D N 1.701 122.134 120.400 0.055 0.000 2.326 95 D HA 0.180 4.819 4.640 -0.002 0.000 0.248 95 D C 1.434 177.755 176.300 0.035 0.000 1.001 95 D CA -0.770 53.256 54.000 0.044 0.000 0.961 95 D CB 1.305 42.141 40.800 0.060 0.000 1.183 95 D HN 0.093 nan 8.370 nan 0.000 0.502 96 R N 1.216 121.727 120.500 0.017 0.000 2.073 96 R HA -0.082 4.256 4.340 -0.002 0.000 0.234 96 R C 2.035 178.332 176.300 -0.005 0.000 1.134 96 R CA 0.737 56.839 56.100 0.004 0.000 0.952 96 R CB -0.271 30.026 30.300 -0.005 0.000 0.850 96 R HN 0.462 nan 8.270 nan 0.000 0.433 97 R N 0.816 121.313 120.500 -0.006 0.000 2.083 97 R HA -0.117 4.222 4.340 -0.002 0.000 0.237 97 R C 2.295 178.573 176.300 -0.037 0.000 1.137 97 R CA 2.001 58.082 56.100 -0.032 0.000 0.951 97 R CB -0.049 30.238 30.300 -0.020 0.000 0.851 97 R HN 0.118 nan 8.270 nan 0.000 0.434 98 S N 0.784 116.511 115.700 0.046 0.000 2.348 98 S HA -0.122 4.347 4.470 -0.002 0.000 0.221 98 S C 1.931 176.585 174.600 0.091 0.000 1.033 98 S CA 1.180 59.465 58.200 0.142 0.000 1.010 98 S CB -0.199 63.133 63.200 0.220 0.000 0.891 98 S HN 0.253 nan 8.310 nan 0.000 0.442 99 I N 1.874 122.478 120.570 0.057 0.000 2.208 99 I HA -0.142 4.027 4.170 -0.002 0.000 0.245 99 I C 2.671 178.790 176.117 0.003 0.000 1.097 99 I CA 1.367 62.690 61.300 0.039 0.000 1.363 99 I CB -1.277 36.736 38.000 0.022 0.000 1.051 99 I HN 0.308 nan 8.210 nan 0.000 0.413 100 E N 1.079 121.261 120.200 -0.029 0.000 2.051 100 E HA -0.189 4.159 4.350 -0.002 0.000 0.192 100 E C 2.301 178.838 176.600 -0.105 0.000 0.991 100 E CA 1.106 57.466 56.400 -0.066 0.000 0.799 100 E CB -0.061 29.593 29.700 -0.077 0.000 0.748 100 E HN 0.330 nan 8.360 nan 0.000 0.449 101 I N 0.969 121.450 120.570 -0.148 0.000 2.264 101 I HA -0.236 3.932 4.170 -0.002 0.000 0.248 101 I C 2.314 178.346 176.117 -0.143 0.000 1.111 101 I CA 1.004 62.158 61.300 -0.242 0.000 1.382 101 I CB -1.063 36.606 38.000 -0.551 0.000 1.060 101 I HN 0.001 nan 8.210 nan 0.000 0.418 102 S N 0.426 116.128 115.700 0.005 0.000 2.383 102 S HA -0.173 4.296 4.470 -0.002 0.000 0.227 102 S C 2.003 176.585 174.600 -0.030 0.000 1.026 102 S CA 1.137 59.406 58.200 0.115 0.000 0.981 102 S CB -0.127 63.198 63.200 0.208 0.000 0.818 102 S HN 0.417 nan 8.310 nan 0.000 0.472 103 K N 1.158 121.530 120.400 -0.047 0.000 2.001 103 K HA -0.025 4.294 4.320 -0.002 0.000 0.208 103 K C 2.138 178.669 176.600 -0.116 0.000 1.048 103 K CA 1.309 57.559 56.287 -0.062 0.000 0.932 103 K CB -0.464 32.005 32.500 -0.051 0.000 0.715 103 K HN 0.199 nan 8.250 nan 0.000 0.437 104 V N 0.707 120.531 119.914 -0.149 0.000 2.515 104 V HA -0.179 3.939 4.120 -0.002 0.000 0.250 104 V C 1.871 177.816 176.094 -0.247 0.000 1.058 104 V CA 2.212 64.405 62.300 -0.178 0.000 1.064 104 V CB -0.140 31.576 31.823 -0.180 0.000 0.675 104 V HN 0.379 nan 8.190 nan 0.000 0.461 105 S N -0.647 114.835 115.700 -0.363 0.000 2.406 105 S HA -0.141 4.328 4.470 -0.002 0.000 0.228 105 S C 1.918 176.228 174.600 -0.484 0.000 1.020 105 S CA 1.594 59.427 58.200 -0.612 0.000 0.965 105 S CB -0.265 62.165 63.200 -1.284 0.000 0.798 105 S HN 0.684 nan 8.310 nan 0.000 0.488 106 K N 1.214 121.429 120.400 -0.309 0.000 2.097 106 K HA -0.076 4.242 4.320 -0.002 0.000 0.205 106 K C 1.794 178.398 176.600 0.007 0.000 1.050 106 K CA 1.241 57.514 56.287 -0.023 0.000 0.938 106 K CB -0.056 32.456 32.500 0.021 0.000 0.718 106 K HN 0.308 nan 8.250 nan 0.000 0.442 107 E N 0.113 120.269 120.200 -0.073 0.000 2.106 107 E HA -0.155 4.194 4.350 -0.002 0.000 0.192 107 E C 1.890 178.430 176.600 -0.101 0.000 0.984 107 E CA 1.075 57.433 56.400 -0.070 0.000 0.806 107 E CB -0.094 29.551 29.700 -0.092 0.000 0.750 107 E HN 0.425 nan 8.360 nan 0.000 0.458 108 A N 0.201 122.908 122.820 -0.188 0.000 1.978 108 A HA -0.171 4.147 4.320 -0.002 0.000 0.220 108 A C 1.782 179.143 177.584 -0.371 0.000 1.170 108 A CA 1.220 53.066 52.037 -0.318 0.000 0.636 108 A CB -0.571 18.152 19.000 -0.462 0.000 0.810 108 A HN 0.225 nan 8.150 nan 0.000 0.448 109 F N -0.982 118.934 119.950 -0.057 0.000 2.473 109 F HA 0.082 4.608 4.527 -0.002 0.000 0.294 109 F C 2.267 178.068 175.800 0.002 0.000 1.103 109 F CA 0.941 58.938 58.000 -0.006 0.000 1.442 109 F CB -0.031 38.991 39.000 0.036 0.000 1.097 109 F HN 0.199 nan 8.300 nan 0.000 0.547 110 E N 0.379 120.661 120.200 0.137 0.000 2.204 110 E HA -0.185 4.163 4.350 -0.002 0.000 0.195 110 E C 2.148 178.779 176.600 0.052 0.000 0.990 110 E CA 0.899 57.350 56.400 0.085 0.000 0.821 110 E CB -0.109 29.618 29.700 0.045 0.000 0.750 110 E HN 0.345 nan 8.360 nan 0.000 0.477 111 A N -0.224 122.605 122.820 0.014 0.000 2.206 111 A HA -0.000 4.318 4.320 -0.002 0.000 0.211 111 A C 1.831 179.419 177.584 0.007 0.000 1.158 111 A CA 0.672 52.704 52.037 -0.009 0.000 0.761 111 A CB 0.371 19.340 19.000 -0.052 0.000 0.801 111 A HN 0.143 nan 8.150 nan 0.000 0.473 112 V N -1.208 118.731 119.914 0.041 0.000 3.103 112 V HA 0.184 4.302 4.120 -0.002 0.000 0.229 112 V C 0.521 176.680 176.094 0.108 0.000 1.304 112 V CA -0.348 61.990 62.300 0.064 0.000 1.298 112 V CB -0.477 31.381 31.823 0.059 0.000 1.093 112 V HN 0.299 nan 8.190 nan 0.000 0.489 113 I N 1.488 122.151 120.570 0.154 0.000 2.815 113 I HA -0.066 4.102 4.170 -0.002 0.000 0.291 113 I C 0.644 176.837 176.117 0.126 0.000 1.209 113 I CA 1.137 62.526 61.300 0.149 0.000 1.431 113 I CB 0.154 38.241 38.000 0.145 0.000 1.351 113 I HN 0.204 nan 8.210 nan 0.000 0.585 114 M N 7.218 126.903 119.600 0.141 0.000 3.213 114 M HA 0.107 4.586 4.480 -0.002 0.000 0.275 114 M C 1.256 177.662 176.300 0.176 0.000 1.424 114 M CA -0.186 55.191 55.300 0.128 0.000 1.561 114 M CB -0.123 32.546 32.600 0.114 0.000 1.109 114 M HN 0.540 nan 8.290 nan 0.000 0.552 115 K N 0.675 121.165 120.400 0.150 0.000 2.148 115 K HA -0.142 4.177 4.320 -0.002 0.000 0.204 115 K C 1.193 177.880 176.600 0.145 0.000 1.050 115 K CA 1.092 57.484 56.287 0.176 0.000 0.942 115 K CB -0.175 32.397 32.500 0.120 0.000 0.724 115 K HN 0.500 nan 8.250 nan 0.000 0.446 116 E N 2.035 122.278 120.200 0.073 0.000 2.510 116 E HA -0.141 4.208 4.350 -0.002 0.000 0.202 116 E C 1.591 178.164 176.600 -0.045 0.000 1.072 116 E CA 0.670 57.084 56.400 0.023 0.000 0.883 116 E CB -0.389 29.315 29.700 0.007 0.000 0.818 116 E HN 0.456 nan 8.360 nan 0.000 0.548 117 L N -0.596 120.570 121.223 -0.094 0.000 2.509 117 L HA 0.148 4.487 4.340 -0.002 0.000 0.222 117 L C 0.175 176.554 176.870 -0.817 0.000 1.123 117 L CA 0.265 54.834 54.840 -0.452 0.000 0.856 117 L CB 0.115 41.824 42.059 -0.583 0.000 0.985 117 L HN -0.044 nan 8.230 nan 0.000 0.456 118 F N -0.525 119.440 119.950 0.026 0.000 2.769 118 F HA 0.369 4.895 4.527 -0.002 0.000 0.358 118 F C -2.477 173.340 175.800 0.028 0.000 1.285 118 F CA -2.339 55.678 58.000 0.028 0.000 1.199 118 F CB 0.324 39.342 39.000 0.031 0.000 1.558 118 F HN -0.250 nan 8.300 nan 0.000 0.583 119 P HA 0.259 nan 4.420 nan 0.000 0.271 119 P C 0.071 177.433 177.300 0.103 0.000 1.216 119 P CA 0.147 63.301 63.100 0.090 0.000 0.776 119 P CB 0.612 32.339 31.700 0.046 0.000 0.881 120 R N -1.230 119.323 120.500 0.088 0.000 3.922 120 R HA -0.124 4.215 4.340 -0.002 0.000 0.447 120 R C 0.220 176.577 176.300 0.095 0.000 1.035 120 R CA 0.871 57.021 56.100 0.083 0.000 1.289 120 R CB -2.467 27.878 30.300 0.075 0.000 1.906 120 R HN 0.469 nan 8.270 nan 0.000 0.540 121 S N -0.574 115.194 115.700 0.114 0.000 2.738 121 S HA 0.861 5.330 4.470 -0.002 0.000 0.284 121 S C -0.076 174.565 174.600 0.068 0.000 1.146 121 S CA -0.292 57.968 58.200 0.099 0.000 0.997 121 S CB 1.953 65.229 63.200 0.126 0.000 1.081 121 S HN 0.403 nan 8.310 nan 0.000 0.553 122 A N 0.727 123.568 122.820 0.035 0.000 2.455 122 A HA 0.753 5.071 4.320 -0.002 0.000 0.300 122 A C -1.273 176.304 177.584 -0.012 0.000 1.040 122 A CA -0.594 51.454 52.037 0.018 0.000 0.697 122 A CB 0.697 19.711 19.000 0.022 0.000 1.265 122 A HN 0.689 nan 8.150 nan 0.000 0.407 123 I N 2.697 123.253 120.570 -0.025 0.000 2.390 123 I HA 0.267 4.435 4.170 -0.002 0.000 0.283 123 I C -1.059 175.031 176.117 -0.046 0.000 1.016 123 I CA -0.486 60.784 61.300 -0.050 0.000 1.151 123 I CB 1.591 39.541 38.000 -0.083 0.000 1.293 123 I HN 0.528 nan 8.210 nan 0.000 0.458 124 D N 7.909 128.309 120.400 -0.000 0.000 2.193 124 D HA 0.525 5.163 4.640 -0.002 0.000 0.244 124 D C -0.270 175.915 176.300 -0.191 0.000 1.064 124 D CA -0.089 53.852 54.000 -0.097 0.000 0.845 124 D CB 2.649 43.503 40.800 0.089 0.000 1.148 124 D HN 0.299 nan 8.370 nan 0.000 0.464 125 I N 2.320 122.591 120.570 -0.497 0.000 2.410 125 I HA 0.291 4.460 4.170 -0.002 0.000 0.286 125 I C -0.771 174.858 176.117 -0.812 0.000 1.009 125 I CA -0.737 60.261 61.300 -0.502 0.000 1.111 125 I CB 0.785 38.504 38.000 -0.468 0.000 1.262 125 I HN 0.053 nan 8.210 nan 0.000 0.443 126 F N 5.626 125.458 119.950 -0.197 0.000 2.458 126 F HA 0.667 5.193 4.527 -0.002 0.000 0.336 126 F C -0.027 175.629 175.800 -0.240 0.000 1.114 126 F CA -1.024 56.865 58.000 -0.185 0.000 0.987 126 F CB 1.821 40.809 39.000 -0.020 0.000 1.130 126 F HN -0.008 nan 8.300 nan 0.000 0.458 127 V N 2.206 122.029 119.914 -0.152 0.000 2.623 127 V HA 0.466 4.585 4.120 -0.002 0.000 0.304 127 V C -0.982 175.043 176.094 -0.116 0.000 1.054 127 V CA -0.681 61.539 62.300 -0.133 0.000 0.882 127 V CB 1.863 33.572 31.823 -0.190 0.000 1.002 127 V HN 0.674 nan 8.190 nan 0.000 0.424 128 E N 2.892 123.043 120.200 -0.081 0.000 2.210 128 E HA 0.600 4.949 4.350 -0.002 0.000 0.266 128 E C -1.006 175.524 176.600 -0.117 0.000 0.883 128 E CA -0.499 55.827 56.400 -0.123 0.000 0.761 128 E CB 2.099 31.770 29.700 -0.047 0.000 1.156 128 E HN 0.612 nan 8.360 nan 0.000 0.412 129 V N 6.307 126.101 119.914 -0.201 0.000 2.350 129 V HA 0.325 4.443 4.120 -0.002 0.000 0.276 129 V C 0.152 176.202 176.094 -0.073 0.000 1.028 129 V CA -0.178 62.055 62.300 -0.112 0.000 0.860 129 V CB 0.657 32.404 31.823 -0.126 0.000 0.990 129 V HN 0.898 nan 8.190 nan 0.000 0.453 130 L N 3.849 125.099 121.223 0.044 0.000 2.341 130 L HA 0.348 4.687 4.340 -0.002 0.000 0.214 130 L C 1.167 178.162 176.870 0.209 0.000 1.115 130 L CA 0.598 55.537 54.840 0.165 0.000 0.820 130 L CB -0.055 42.169 42.059 0.276 0.000 0.944 130 L HN 0.797 nan 8.230 nan 0.000 0.452 131 Q N 0.277 120.154 119.800 0.129 0.000 2.296 131 Q HA 0.575 4.914 4.340 -0.002 0.000 0.254 131 Q C -1.508 174.540 176.000 0.080 0.000 0.936 131 Q CA -0.333 55.546 55.803 0.126 0.000 0.834 131 Q CB 2.210 31.030 28.738 0.137 0.000 1.340 131 Q HN 0.156 nan 8.270 nan 0.000 0.428 132 A N 3.271 126.133 122.820 0.070 0.000 2.306 132 A HA 0.762 5.081 4.320 -0.002 0.000 0.330 132 A C -0.951 176.675 177.584 0.071 0.000 1.146 132 A CA -0.180 51.899 52.037 0.070 0.000 0.827 132 A CB 1.515 20.557 19.000 0.070 0.000 1.178 132 A HN 0.873 nan 8.150 nan 0.000 0.490 133 D N -0.959 119.484 120.400 0.072 0.000 2.895 133 D HA 0.619 5.258 4.640 -0.002 0.000 0.320 133 D C -0.010 176.330 176.300 0.066 0.000 1.249 133 D CA 0.218 54.258 54.000 0.066 0.000 0.997 133 D CB 1.307 42.144 40.800 0.061 0.000 1.430 133 D HN 0.835 nan 8.370 nan 0.000 0.558 134 A N -0.987 121.869 122.820 0.060 0.000 2.425 134 A HA 0.501 4.820 4.320 -0.002 0.000 0.242 134 A C 1.234 178.853 177.584 0.057 0.000 1.077 134 A CA 0.658 52.728 52.037 0.054 0.000 0.781 134 A CB -0.463 18.568 19.000 0.051 0.000 1.020 134 A HN 1.331 nan 8.150 nan 0.000 0.494 135 G N 0.348 109.179 108.800 0.051 0.000 2.155 135 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.257 135 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.257 135 G C 1.304 176.252 174.900 0.079 0.000 0.983 135 G CA 1.474 46.606 45.100 0.055 0.000 0.676 135 G HN 2.125 nan 8.290 nan 0.000 0.528 136 S N 0.181 115.946 115.700 0.107 0.000 2.392 136 S HA -0.254 4.215 4.470 -0.002 0.000 0.232 136 S C 2.110 176.847 174.600 0.228 0.000 1.041 136 S CA 1.746 60.045 58.200 0.166 0.000 1.026 136 S CB -0.405 62.927 63.200 0.221 0.000 0.845 136 S HN 0.794 nan 8.310 nan 0.000 0.465 137 R N 0.948 121.547 120.500 0.165 0.000 2.159 137 R HA -0.103 4.236 4.340 -0.002 0.000 0.237 137 R C 1.809 178.170 176.300 0.103 0.000 1.131 137 R CA 1.840 57.990 56.100 0.084 0.000 0.982 137 R CB -0.830 29.400 30.300 -0.118 0.000 0.868 137 R HN 0.538 nan 8.270 nan 0.000 0.453 138 T N 0.227 114.833 114.554 0.087 0.000 2.894 138 T HA 0.084 4.433 4.350 -0.002 0.000 0.258 138 T C 1.762 176.528 174.700 0.110 0.000 1.043 138 T CA 0.958 63.109 62.100 0.085 0.000 1.141 138 T CB -0.069 68.843 68.868 0.073 0.000 0.873 138 T HN 0.429 nan 8.240 nan 0.000 0.449 139 A N 0.770 123.654 122.820 0.107 0.000 1.883 139 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 139 A C 2.661 180.317 177.584 0.120 0.000 1.186 139 A CA 1.612 53.702 52.037 0.088 0.000 0.624 139 A CB -1.363 17.672 19.000 0.060 0.000 0.822 139 A HN 0.622 nan 8.150 nan 0.000 0.444 140 C N -0.765 118.644 119.300 0.181 0.000 2.413 140 C HA -0.085 4.374 4.460 -0.002 0.000 0.276 140 C C 2.640 177.813 174.990 0.305 0.000 1.236 140 C CA 1.059 60.220 59.018 0.238 0.000 1.735 140 C CB -1.532 26.434 27.740 0.376 0.000 2.031 140 C HN 0.627 nan 8.230 nan 0.000 0.474 141 L N 0.952 122.367 121.223 0.320 0.000 2.083 141 L HA -0.139 4.200 4.340 -0.002 0.000 0.209 141 L C 2.409 179.480 176.870 0.335 0.000 1.083 141 L CA 1.277 56.347 54.840 0.383 0.000 0.752 141 L CB -0.736 41.436 42.059 0.188 0.000 0.899 141 L HN 0.465 nan 8.230 nan 0.000 0.433 142 N N 0.351 119.178 118.700 0.212 0.000 2.106 142 N HA -0.142 4.596 4.740 -0.002 0.000 0.188 142 N C 1.917 177.525 175.510 0.162 0.000 1.029 142 N CA 1.566 54.720 53.050 0.174 0.000 0.848 142 N CB -0.278 38.280 38.487 0.118 0.000 1.007 142 N HN 0.287 nan 8.380 nan 0.000 0.423 143 A N 1.369 124.265 122.820 0.125 0.000 1.865 143 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 143 A C 2.425 180.060 177.584 0.085 0.000 1.191 143 A CA 2.368 54.452 52.037 0.077 0.000 0.623 143 A CB -1.094 17.933 19.000 0.045 0.000 0.826 143 A HN 0.336 nan 8.150 nan 0.000 0.444 144 A N -0.916 121.979 122.820 0.125 0.000 1.873 144 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 144 A C 2.511 180.116 177.584 0.036 0.000 1.193 144 A CA 2.515 54.572 52.037 0.033 0.000 0.629 144 A CB -1.216 17.844 19.000 0.101 0.000 0.826 144 A HN 0.596 nan 8.150 nan 0.000 0.447 145 S N -1.012 114.866 115.700 0.296 0.000 2.383 145 S HA -0.130 4.339 4.470 -0.002 0.000 0.229 145 S C 1.873 176.575 174.600 0.169 0.000 1.030 145 S CA 1.583 59.989 58.200 0.345 0.000 1.002 145 S CB -0.484 62.959 63.200 0.404 0.000 0.829 145 S HN 0.318 nan 8.310 nan 0.000 0.467 146 V N 1.753 121.740 119.914 0.121 0.000 2.307 146 V HA -0.090 4.029 4.120 -0.002 0.000 0.245 146 V C 2.792 178.905 176.094 0.033 0.000 1.045 146 V CA 1.646 63.990 62.300 0.075 0.000 1.024 146 V CB -1.324 30.534 31.823 0.059 0.000 0.651 146 V HN 0.582 nan 8.190 nan 0.000 0.449 147 A N -0.199 122.623 122.820 0.003 0.000 1.908 147 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 147 A C 2.238 179.782 177.584 -0.066 0.000 1.181 147 A CA 1.993 54.001 52.037 -0.047 0.000 0.627 147 A CB -0.636 18.314 19.000 -0.083 0.000 0.818 147 A HN 0.494 nan 8.150 nan 0.000 0.445 148 L N -0.630 120.550 121.223 -0.072 0.000 2.083 148 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 148 L C 2.536 179.399 176.870 -0.012 0.000 1.083 148 L CA 1.134 55.932 54.840 -0.071 0.000 0.752 148 L CB -0.427 41.583 42.059 -0.082 0.000 0.899 148 L HN 0.276 nan 8.230 nan 0.000 0.433 149 V N -0.410 119.521 119.914 0.027 0.000 2.358 149 V HA -0.290 3.829 4.120 -0.002 0.000 0.246 149 V C 2.180 178.287 176.094 0.021 0.000 1.047 149 V CA 1.965 64.289 62.300 0.041 0.000 1.035 149 V CB -0.467 31.393 31.823 0.063 0.000 0.658 149 V HN 0.468 nan 8.190 nan 0.000 0.452 150 D N 0.699 121.104 120.400 0.009 0.000 2.182 150 D HA -0.150 4.488 4.640 -0.002 0.000 0.201 150 D C 1.921 178.209 176.300 -0.020 0.000 0.986 150 D CA 1.520 55.520 54.000 -0.000 0.000 0.847 150 D CB -0.070 40.723 40.800 -0.012 0.000 0.942 150 D HN 0.411 nan 8.370 nan 0.000 0.467 151 A N -0.929 121.865 122.820 -0.044 0.000 2.238 151 A HA 0.421 4.740 4.320 -0.002 0.000 0.208 151 A C 1.767 179.328 177.584 -0.038 0.000 1.177 151 A CA 0.963 52.961 52.037 -0.065 0.000 0.804 151 A CB -0.522 18.412 19.000 -0.109 0.000 0.823 151 A HN 0.433 nan 8.150 nan 0.000 0.482 152 G N -0.394 108.402 108.800 -0.008 0.000 2.198 152 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.260 152 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.260 152 G C 0.358 175.272 174.900 0.023 0.000 1.025 152 G CA 0.510 45.621 45.100 0.018 0.000 0.769 152 G HN 1.799 nan 8.290 nan 0.000 0.507 153 V N -1.688 118.226 119.914 -0.001 0.000 2.427 153 V HA 0.646 4.765 4.120 -0.002 0.000 0.268 153 V C -1.292 174.851 176.094 0.082 0.000 1.046 153 V CA -2.522 59.781 62.300 0.005 0.000 0.970 153 V CB 0.921 32.707 31.823 -0.063 0.000 1.001 153 V HN 0.078 nan 8.190 nan 0.000 0.476 154 P HA 0.078 nan 4.420 nan 0.000 0.257 154 P C -0.303 177.075 177.300 0.129 0.000 1.162 154 P CA 1.068 64.258 63.100 0.149 0.000 0.762 154 P CB 0.111 31.932 31.700 0.200 0.000 0.753 155 M N 2.285 121.948 119.600 0.104 0.000 2.593 155 M HA 0.286 4.764 4.480 -0.002 0.000 0.290 155 M C 1.174 177.519 176.300 0.075 0.000 1.244 155 M CA -0.885 54.477 55.300 0.102 0.000 0.857 155 M CB 2.624 35.296 32.600 0.120 0.000 1.738 155 M HN 0.141 nan 8.290 nan 0.000 0.461 156 K N 0.496 120.935 120.400 0.064 0.000 2.097 156 K HA 0.083 4.402 4.320 -0.002 0.000 0.205 156 K C 0.870 177.488 176.600 0.030 0.000 1.050 156 K CA 1.283 57.594 56.287 0.039 0.000 0.938 156 K CB 0.205 32.721 32.500 0.027 0.000 0.718 156 K HN 0.870 nan 8.250 nan 0.000 0.442 157 G N -0.933 107.889 108.800 0.037 0.000 2.500 157 G HA2 0.288 4.247 3.960 -0.002 0.000 0.299 157 G HA3 0.288 4.247 3.960 -0.002 0.000 0.299 157 G C -1.462 173.468 174.900 0.049 0.000 1.242 157 G CA -0.807 44.307 45.100 0.024 0.000 0.859 157 G HN -0.211 nan 8.290 nan 0.000 0.481 158 M N 0.573 120.188 119.600 0.024 0.000 2.409 158 M HA 0.516 4.995 4.480 -0.002 0.000 0.329 158 M C -0.601 175.722 176.300 0.037 0.000 1.180 158 M CA -0.628 54.722 55.300 0.083 0.000 1.053 158 M CB 1.349 34.055 32.600 0.176 0.000 1.586 158 M HN 0.247 nan 8.290 nan 0.000 0.461 159 I N 2.095 122.716 120.570 0.084 0.000 2.339 159 I HA 0.340 4.508 4.170 -0.002 0.000 0.290 159 I C -0.238 175.927 176.117 0.080 0.000 0.994 159 I CA -0.142 61.154 61.300 -0.006 0.000 1.191 159 I CB 1.364 39.237 38.000 -0.211 0.000 1.343 159 I HN 0.549 nan 8.210 nan 0.000 0.458 160 T N 4.276 118.888 114.554 0.096 0.000 2.861 160 T HA 0.490 4.839 4.350 -0.002 0.000 0.287 160 T C -0.241 174.561 174.700 0.169 0.000 1.003 160 T CA -0.665 61.533 62.100 0.162 0.000 0.977 160 T CB 2.169 71.158 68.868 0.201 0.000 0.996 160 T HN 0.599 nan 8.240 nan 0.000 0.448 161 S N 1.887 117.672 115.700 0.141 0.000 2.548 161 S HA 0.901 5.369 4.470 -0.002 0.000 0.286 161 S C -1.284 173.402 174.600 0.143 0.000 1.098 161 S CA -0.515 57.755 58.200 0.116 0.000 0.930 161 S CB 1.053 64.278 63.200 0.043 0.000 1.070 161 S HN 0.651 nan 8.310 nan 0.000 0.480 162 V N 0.947 120.964 119.914 0.173 0.000 3.204 162 V HA 0.891 5.010 4.120 -0.002 0.000 0.298 162 V C -0.368 175.854 176.094 0.214 0.000 1.328 162 V CA -0.789 61.608 62.300 0.161 0.000 1.035 162 V CB 1.311 33.221 31.823 0.145 0.000 1.095 162 V HN 1.262 nan 8.190 nan 0.000 0.442 163 A N 1.452 124.373 122.820 0.167 0.000 2.350 163 A HA 0.939 5.257 4.320 -0.002 0.000 0.324 163 A C -0.902 176.789 177.584 0.178 0.000 1.118 163 A CA -0.711 51.438 52.037 0.187 0.000 0.783 163 A CB 1.761 20.819 19.000 0.096 0.000 1.236 163 A HN 0.953 nan 8.150 nan 0.000 0.457 164 V N 1.633 121.687 119.914 0.233 0.000 2.513 164 V HA 0.726 4.844 4.120 -0.002 0.000 0.299 164 V C 0.863 177.040 176.094 0.139 0.000 1.035 164 V CA 0.199 62.608 62.300 0.181 0.000 0.889 164 V CB 1.603 33.561 31.823 0.225 0.000 0.988 164 V HN 1.209 nan 8.190 nan 0.000 0.440 165 G N 2.808 111.674 108.800 0.110 0.000 2.932 165 G HA2 0.717 4.676 3.960 -0.002 0.000 0.283 165 G HA3 0.717 4.676 3.960 -0.002 0.000 0.283 165 G C -1.151 173.804 174.900 0.091 0.000 1.336 165 G CA -0.699 44.455 45.100 0.089 0.000 1.056 165 G HN 0.626 nan 8.290 nan 0.000 0.522 166 K N -0.732 119.714 120.400 0.077 0.000 2.601 166 K HA 0.616 4.935 4.320 -0.002 0.000 0.249 166 K C -1.246 175.395 176.600 0.069 0.000 0.966 166 K CA -0.622 55.708 56.287 0.072 0.000 0.827 166 K CB 1.630 34.164 32.500 0.058 0.000 1.178 166 K HN 0.707 nan 8.250 nan 0.000 0.437 167 A N 3.667 126.530 122.820 0.071 0.000 2.356 167 A HA 0.464 4.783 4.320 -0.002 0.000 0.310 167 A C -0.776 176.840 177.584 0.053 0.000 1.075 167 A CA -0.440 51.639 52.037 0.070 0.000 0.746 167 A CB 0.773 19.819 19.000 0.077 0.000 1.221 167 A HN 0.912 nan 8.150 nan 0.000 0.443 168 D N 1.623 122.052 120.400 0.048 0.000 2.692 168 D HA -0.191 4.448 4.640 -0.002 0.000 0.233 168 D C 1.281 177.595 176.300 0.022 0.000 1.172 168 D CA 2.861 56.881 54.000 0.033 0.000 0.636 168 D CB -1.204 39.611 40.800 0.026 0.000 1.028 168 D HN 1.962 nan 8.370 nan 0.000 0.419 169 G N -0.876 107.939 108.800 0.025 0.000 2.245 169 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.264 169 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.264 169 G C 0.280 175.186 174.900 0.011 0.000 0.985 169 G CA 0.837 45.946 45.100 0.015 0.000 0.625 169 G HN 0.652 nan 8.290 nan 0.000 0.536 170 Q N 0.561 120.371 119.800 0.017 0.000 2.256 170 Q HA 0.718 5.057 4.340 -0.002 0.000 0.257 170 Q C 0.466 176.502 176.000 0.061 0.000 0.936 170 Q CA -0.804 55.007 55.803 0.013 0.000 0.903 170 Q CB 0.845 29.580 28.738 -0.005 0.000 1.263 170 Q HN 0.369 nan 8.270 nan 0.000 0.440 171 L N 3.624 124.895 121.223 0.080 0.000 2.426 171 L HA 0.479 4.818 4.340 -0.002 0.000 0.271 171 L C -0.242 176.756 176.870 0.213 0.000 1.169 171 L CA -0.740 54.181 54.840 0.135 0.000 0.836 171 L CB 0.597 42.744 42.059 0.146 0.000 1.112 171 L HN 0.579 nan 8.230 nan 0.000 0.465 172 V N 1.203 121.220 119.914 0.171 0.000 2.841 172 V HA 0.494 4.613 4.120 -0.002 0.000 0.310 172 V C -0.691 175.460 176.094 0.096 0.000 1.090 172 V CA -1.037 61.358 62.300 0.159 0.000 0.930 172 V CB 1.976 33.875 31.823 0.127 0.000 1.014 172 V HN 0.520 nan 8.190 nan 0.000 0.425 173 L N 3.059 124.302 121.223 0.035 0.000 2.350 173 L HA 0.630 4.969 4.340 -0.002 0.000 0.275 173 L C 0.503 177.388 176.870 0.025 0.000 1.099 173 L CA 1.011 55.857 54.840 0.010 0.000 0.808 173 L CB 0.402 42.423 42.059 -0.064 0.000 1.149 173 L HN 1.100 nan 8.230 nan 0.000 0.442 174 D N 3.145 123.573 120.400 0.045 0.000 2.803 174 D HA -0.141 4.497 4.640 -0.002 0.000 0.233 174 D C -2.268 174.061 176.300 0.050 0.000 1.182 174 D CA 0.321 54.350 54.000 0.048 0.000 0.726 174 D CB -0.326 40.493 40.800 0.031 0.000 0.987 174 D HN 0.384 nan 8.370 nan 0.000 0.412 175 P HA 0.018 nan 4.420 nan 0.000 0.269 175 P C 0.554 177.890 177.300 0.059 0.000 1.215 175 P CA -0.207 62.930 63.100 0.062 0.000 0.780 175 P CB 0.557 32.297 31.700 0.068 0.000 0.898 176 M N 0.578 120.215 119.600 0.063 0.000 2.527 176 M HA 0.349 4.828 4.480 -0.002 0.000 0.283 176 M C 1.563 177.908 176.300 0.074 0.000 1.188 176 M CA -0.660 54.678 55.300 0.063 0.000 0.941 176 M CB 1.021 33.657 32.600 0.060 0.000 1.498 176 M HN 0.158 nan 8.290 nan 0.000 0.510 177 K N 0.304 120.750 120.400 0.076 0.000 2.020 177 K HA -0.184 4.135 4.320 -0.002 0.000 0.212 177 K C 1.717 178.395 176.600 0.130 0.000 1.050 177 K CA 2.501 58.840 56.287 0.087 0.000 0.929 177 K CB -0.062 32.489 32.500 0.085 0.000 0.714 177 K HN 0.754 nan 8.250 nan 0.000 0.443 178 E N 0.903 121.195 120.200 0.152 0.000 2.070 178 E HA -0.246 4.103 4.350 -0.002 0.000 0.197 178 E C 1.981 178.752 176.600 0.285 0.000 1.004 178 E CA 1.663 58.206 56.400 0.237 0.000 0.805 178 E CB -0.412 29.361 29.700 0.121 0.000 0.744 178 E HN 0.528 nan 8.360 nan 0.000 0.451 179 E N 0.597 120.897 120.200 0.167 0.000 2.077 179 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 179 E C 1.855 178.531 176.600 0.127 0.000 0.989 179 E CA 1.200 57.688 56.400 0.147 0.000 0.800 179 E CB -0.097 29.664 29.700 0.101 0.000 0.746 179 E HN 0.183 nan 8.360 nan 0.000 0.452 180 D N 0.144 120.599 120.400 0.092 0.000 2.178 180 D HA -0.098 4.541 4.640 -0.002 0.000 0.202 180 D C 1.436 177.729 176.300 -0.013 0.000 0.974 180 D CA 0.794 54.818 54.000 0.040 0.000 0.841 180 D CB 0.083 40.901 40.800 0.031 0.000 0.953 180 D HN 0.014 nan 8.370 nan 0.000 0.478 181 N N -1.016 117.672 118.700 -0.020 0.000 2.422 181 N HA 0.011 4.750 4.740 -0.002 0.000 0.181 181 N C 0.087 175.197 175.510 -0.666 0.000 1.080 181 N CA 0.422 53.286 53.050 -0.309 0.000 0.893 181 N CB 0.299 38.577 38.487 -0.348 0.000 0.973 181 N HN 0.266 nan 8.380 nan 0.000 0.456 182 F N -1.104 118.855 119.950 0.016 0.000 2.899 182 F HA 0.391 4.917 4.527 -0.002 0.000 0.337 182 F C 1.391 177.200 175.800 0.016 0.000 1.129 182 F CA -0.742 57.267 58.000 0.015 0.000 1.128 182 F CB 0.100 39.110 39.000 0.015 0.000 1.154 182 F HN -0.214 nan 8.300 nan 0.000 0.531 183 G N 0.157 109.039 108.800 0.138 0.000 2.588 183 G HA2 0.329 4.288 3.960 -0.002 0.000 0.281 183 G HA3 0.329 4.288 3.960 -0.002 0.000 0.281 183 G C 0.375 175.308 174.900 0.056 0.000 1.236 183 G CA -0.169 44.989 45.100 0.096 0.000 0.969 183 G HN 0.201 nan 8.290 nan 0.000 0.504 184 E N -0.871 119.358 120.200 0.047 0.000 2.452 184 E HA 0.454 4.803 4.350 -0.002 0.000 0.197 184 E C 0.719 177.331 176.600 0.020 0.000 1.022 184 E CA 0.652 57.071 56.400 0.030 0.000 0.890 184 E CB 0.849 30.567 29.700 0.031 0.000 0.918 184 E HN 0.613 nan 8.360 nan 0.000 0.496 185 A N 0.583 123.418 122.820 0.025 0.000 2.601 185 A HA 0.579 4.898 4.320 -0.002 0.000 0.291 185 A C -1.880 175.716 177.584 0.021 0.000 1.075 185 A CA -1.006 51.041 52.037 0.017 0.000 0.671 185 A CB 1.302 20.316 19.000 0.024 0.000 1.277 185 A HN 0.003 nan 8.150 nan 0.000 0.417 186 D N 1.030 121.433 120.400 0.005 0.000 2.890 186 D HA 0.458 5.097 4.640 -0.002 0.000 0.233 186 D C -1.212 175.076 176.300 -0.020 0.000 1.306 186 D CA 0.041 54.044 54.000 0.005 0.000 0.929 186 D CB 1.747 42.541 40.800 -0.011 0.000 1.512 186 D HN 0.626 nan 8.370 nan 0.000 0.568 187 M N 2.976 122.576 119.600 0.001 0.000 2.073 187 M HA 0.259 4.738 4.480 -0.002 0.000 0.261 187 M C -3.117 173.133 176.300 -0.084 0.000 0.928 187 M CA -1.411 53.840 55.300 -0.083 0.000 1.006 187 M CB 2.688 35.257 32.600 -0.052 0.000 1.893 187 M HN -0.058 nan 8.290 nan 0.000 0.440 188 P HA 0.428 nan 4.420 nan 0.000 0.284 188 P C -1.499 175.643 177.300 -0.263 0.000 1.253 188 P CA -0.012 63.037 63.100 -0.084 0.000 0.800 188 P CB 0.954 32.601 31.700 -0.088 0.000 0.961 189 F N 0.910 120.773 119.950 -0.145 0.000 2.679 189 F HA 0.788 5.314 4.527 -0.002 0.000 0.341 189 F C 0.072 175.648 175.800 -0.372 0.000 1.095 189 F CA -0.753 57.054 58.000 -0.322 0.000 1.004 189 F CB 1.576 40.306 39.000 -0.451 0.000 1.388 189 F HN 0.363 nan 8.300 nan 0.000 0.505 190 A N 0.827 123.405 122.820 -0.404 0.000 2.532 190 A HA 0.738 5.057 4.320 -0.002 0.000 0.296 190 A C -2.054 175.188 177.584 -0.569 0.000 1.058 190 A CA -0.519 51.313 52.037 -0.341 0.000 0.729 190 A CB 0.456 19.308 19.000 -0.246 0.000 1.285 190 A HN 0.489 nan 8.150 nan 0.000 0.396 191 F N 1.042 120.967 119.950 -0.041 0.000 2.579 191 F HA 0.713 5.239 4.527 -0.002 0.000 0.324 191 F C -0.053 175.686 175.800 -0.102 0.000 1.058 191 F CA -1.105 56.856 58.000 -0.065 0.000 0.944 191 F CB 1.826 40.783 39.000 -0.073 0.000 1.245 191 F HN 0.517 nan 8.300 nan 0.000 0.477 192 L N 3.350 124.626 121.223 0.088 0.000 2.305 192 L HA 0.573 4.912 4.340 -0.002 0.000 0.281 192 L C -0.905 175.948 176.870 -0.029 0.000 1.085 192 L CA -0.191 54.648 54.840 -0.002 0.000 0.813 192 L CB 0.318 42.369 42.059 -0.014 0.000 1.157 192 L HN 0.472 nan 8.230 nan 0.000 0.436 193 I N 6.014 126.515 120.570 -0.115 0.000 2.420 193 I HA 0.459 4.628 4.170 -0.002 0.000 0.282 193 I C -0.022 175.960 176.117 -0.225 0.000 1.019 193 I CA -0.475 60.673 61.300 -0.253 0.000 1.130 193 I CB 0.965 38.625 38.000 -0.567 0.000 1.262 193 I HN 0.643 nan 8.210 nan 0.000 0.454 194 R N 3.566 123.976 120.500 -0.150 0.000 2.778 194 R HA 0.347 4.686 4.340 -0.002 0.000 0.277 194 R C 0.079 176.325 176.300 -0.090 0.000 0.977 194 R CA -1.005 55.039 56.100 -0.093 0.000 0.950 194 R CB 1.355 31.625 30.300 -0.051 0.000 1.165 194 R HN 0.577 nan 8.270 nan 0.000 0.474 195 N N 0.862 119.532 118.700 -0.050 0.000 2.686 195 N HA -0.212 4.527 4.740 -0.002 0.000 0.261 195 N C 0.572 176.059 175.510 -0.037 0.000 1.001 195 N CA 1.231 54.264 53.050 -0.030 0.000 0.764 195 N CB -0.873 37.598 38.487 -0.026 0.000 0.898 195 N HN 0.975 nan 8.380 nan 0.000 0.544 196 G N -0.584 108.201 108.800 -0.026 0.000 2.243 196 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.276 196 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.276 196 G C 0.191 175.051 174.900 -0.066 0.000 0.997 196 G CA 1.496 46.605 45.100 0.014 0.000 0.693 196 G HN 0.680 nan 8.290 nan 0.000 0.529 197 K N -0.883 119.442 120.400 -0.124 0.000 2.395 197 K HA 0.629 4.948 4.320 -0.002 0.000 0.247 197 K C 0.207 176.699 176.600 -0.179 0.000 0.973 197 K CA -1.201 55.006 56.287 -0.133 0.000 0.828 197 K CB 1.847 34.294 32.500 -0.089 0.000 1.272 197 K HN 0.065 nan 8.250 nan 0.000 0.439 198 I N 2.709 123.159 120.570 -0.200 0.000 2.517 198 I HA -0.061 4.107 4.170 -0.002 0.000 0.285 198 I C 1.171 177.217 176.117 -0.118 0.000 1.106 198 I CA 0.583 61.753 61.300 -0.217 0.000 1.402 198 I CB 0.500 38.253 38.000 -0.411 0.000 1.399 198 I HN 0.697 nan 8.210 nan 0.000 0.535 199 E N 3.612 123.780 120.200 -0.053 0.000 2.110 199 E HA 0.044 4.392 4.350 -0.002 0.000 0.193 199 E C 0.207 176.828 176.600 0.034 0.000 0.950 199 E CA 0.559 56.949 56.400 -0.017 0.000 0.840 199 E CB 0.582 30.269 29.700 -0.022 0.000 0.809 199 E HN 0.762 nan 8.360 nan 0.000 0.465 200 S N -0.368 115.383 115.700 0.084 0.000 2.705 200 S HA 0.509 4.978 4.470 -0.002 0.000 0.280 200 S C -0.460 174.237 174.600 0.161 0.000 1.174 200 S CA -0.862 57.400 58.200 0.103 0.000 0.823 200 S CB 1.163 64.385 63.200 0.037 0.000 1.162 200 S HN 0.062 nan 8.310 nan 0.000 0.487 201 I N 1.442 122.054 120.570 0.070 0.000 2.315 201 I HA 0.486 4.655 4.170 -0.002 0.000 0.291 201 I C 0.976 177.022 176.117 -0.119 0.000 1.006 201 I CA -0.649 60.614 61.300 -0.062 0.000 1.265 201 I CB 1.462 39.442 38.000 -0.033 0.000 1.387 201 I HN 0.927 nan 8.210 nan 0.000 0.475 202 A N 6.881 129.581 122.820 -0.200 0.000 2.014 202 A HA 0.327 4.646 4.320 -0.002 0.000 0.210 202 A C 0.485 177.931 177.584 -0.231 0.000 1.188 202 A CA 0.536 52.453 52.037 -0.201 0.000 0.731 202 A CB 0.415 19.275 19.000 -0.233 0.000 0.858 202 A HN 0.624 nan 8.150 nan 0.000 0.464 203 L N -0.311 120.750 121.223 -0.271 0.000 2.470 203 L HA 0.720 5.058 4.340 -0.002 0.000 0.268 203 L C -1.832 174.858 176.870 -0.299 0.000 0.964 203 L CA -0.633 54.050 54.840 -0.261 0.000 0.839 203 L CB 1.962 43.865 42.059 -0.259 0.000 1.276 203 L HN 0.247 nan 8.230 nan 0.000 0.403 204 L N 4.618 125.663 121.223 -0.297 0.000 2.470 204 L HA 0.600 4.939 4.340 -0.002 0.000 0.268 204 L C -1.572 175.091 176.870 -0.346 0.000 0.964 204 L CA -0.068 54.527 54.840 -0.409 0.000 0.839 204 L CB 1.933 43.798 42.059 -0.322 0.000 1.276 204 L HN 0.732 nan 8.230 nan 0.000 0.403 205 Q N 4.900 124.454 119.800 -0.409 0.000 2.320 205 Q HA 0.586 4.925 4.340 -0.002 0.000 0.272 205 Q C -1.456 174.375 176.000 -0.282 0.000 1.023 205 Q CA -0.747 54.886 55.803 -0.283 0.000 0.855 205 Q CB 3.156 31.760 28.738 -0.224 0.000 1.367 205 Q HN 0.630 nan 8.270 nan 0.000 0.406 206 M N 0.580 120.063 119.600 -0.195 0.000 2.501 206 M HA 0.655 5.134 4.480 -0.002 0.000 0.293 206 M C -2.082 174.160 176.300 -0.097 0.000 1.192 206 M CA -0.079 55.133 55.300 -0.147 0.000 0.886 206 M CB 2.400 34.922 32.600 -0.131 0.000 1.710 206 M HN 0.343 nan 8.290 nan 0.000 0.457 207 D N 1.823 122.179 120.400 -0.072 0.000 2.857 207 D HA 0.777 5.415 4.640 -0.002 0.000 0.227 207 D C -0.111 176.168 176.300 -0.036 0.000 1.192 207 D CA 0.690 54.657 54.000 -0.055 0.000 0.857 207 D CB 2.281 43.046 40.800 -0.057 0.000 1.645 207 D HN 1.127 nan 8.370 nan 0.000 0.482 208 G N 1.599 110.381 108.800 -0.030 0.000 2.348 208 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.199 208 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.199 208 G C -1.017 173.876 174.900 -0.012 0.000 1.235 208 G CA -0.686 44.404 45.100 -0.017 0.000 1.264 208 G HN 0.579 nan 8.290 nan 0.000 0.543 209 R N 0.113 120.611 120.500 -0.003 0.000 2.659 209 R HA 0.630 4.969 4.340 -0.002 0.000 0.290 209 R C -1.183 175.121 176.300 0.007 0.000 1.253 209 R CA -0.457 55.643 56.100 -0.000 0.000 1.010 209 R CB 0.473 30.774 30.300 0.001 0.000 1.236 209 R HN 0.630 nan 8.270 nan 0.000 0.413 210 M N 2.327 121.932 119.600 0.008 0.000 2.518 210 M HA 0.341 4.820 4.480 -0.002 0.000 0.300 210 M C 0.135 176.444 176.300 0.014 0.000 1.175 210 M CA -1.001 54.308 55.300 0.016 0.000 0.890 210 M CB 2.632 35.247 32.600 0.025 0.000 1.710 210 M HN 0.658 nan 8.290 nan 0.000 0.453 211 T N -1.838 112.726 114.554 0.016 0.000 2.816 211 T HA 0.289 4.638 4.350 -0.002 0.000 0.282 211 T C 1.060 175.771 174.700 0.018 0.000 0.993 211 T CA -0.659 61.450 62.100 0.014 0.000 0.994 211 T CB 1.249 70.125 68.868 0.012 0.000 1.025 211 T HN 0.766 nan 8.240 nan 0.000 0.529 212 R N 0.614 121.123 120.500 0.014 0.000 2.105 212 R HA -0.136 4.202 4.340 -0.002 0.000 0.239 212 R C 1.202 177.516 176.300 0.023 0.000 1.135 212 R CA 1.870 57.981 56.100 0.017 0.000 0.967 212 R CB -0.977 29.331 30.300 0.012 0.000 0.861 212 R HN 0.752 nan 8.270 nan 0.000 0.442 213 D N 0.593 121.005 120.400 0.021 0.000 2.085 213 D HA -0.121 4.517 4.640 -0.002 0.000 0.199 213 D C 1.845 178.165 176.300 0.033 0.000 0.981 213 D CA 1.024 55.038 54.000 0.023 0.000 0.834 213 D CB -0.248 40.561 40.800 0.015 0.000 0.992 213 D HN 0.373 nan 8.370 nan 0.000 0.457 214 E N 0.560 120.780 120.200 0.033 0.000 2.086 214 E HA -0.175 4.174 4.350 -0.002 0.000 0.200 214 E C 2.308 178.948 176.600 0.066 0.000 1.012 214 E CA 0.951 57.377 56.400 0.045 0.000 0.812 214 E CB -0.064 29.660 29.700 0.040 0.000 0.743 214 E HN 0.066 nan 8.360 nan 0.000 0.453 215 V N 1.416 121.370 119.914 0.066 0.000 2.231 215 V HA -0.314 3.805 4.120 -0.002 0.000 0.248 215 V C 2.163 178.325 176.094 0.114 0.000 1.054 215 V CA 2.125 64.481 62.300 0.094 0.000 1.015 215 V CB -0.435 31.428 31.823 0.067 0.000 0.638 215 V HN 0.230 nan 8.190 nan 0.000 0.444 216 K N -0.423 120.024 120.400 0.079 0.000 2.147 216 K HA -0.204 4.115 4.320 -0.002 0.000 0.205 216 K C 2.125 178.760 176.600 0.058 0.000 1.049 216 K CA 1.440 57.769 56.287 0.069 0.000 0.936 216 K CB -0.201 32.326 32.500 0.045 0.000 0.722 216 K HN 0.574 nan 8.250 nan 0.000 0.446 217 Q N -0.377 119.456 119.800 0.056 0.000 2.435 217 Q HA 0.028 4.367 4.340 -0.002 0.000 0.207 217 Q C 1.835 177.870 176.000 0.059 0.000 0.956 217 Q CA 0.643 56.475 55.803 0.048 0.000 0.917 217 Q CB 0.249 29.014 28.738 0.046 0.000 0.997 217 Q HN 0.306 nan 8.270 nan 0.000 0.497 218 A N 0.438 123.311 122.820 0.088 0.000 1.975 218 A HA -0.061 4.258 4.320 -0.002 0.000 0.215 218 A C 1.871 179.446 177.584 -0.015 0.000 1.170 218 A CA 0.567 52.670 52.037 0.111 0.000 0.656 218 A CB -0.126 19.012 19.000 0.230 0.000 0.821 218 A HN 0.210 nan 8.150 nan 0.000 0.449 219 I N 0.457 121.016 120.570 -0.019 0.000 2.286 219 I HA -0.200 3.968 4.170 -0.002 0.000 0.248 219 I C 2.236 178.233 176.117 -0.199 0.000 1.115 219 I CA 1.257 62.431 61.300 -0.211 0.000 1.392 219 I CB -0.251 37.755 38.000 0.008 0.000 1.065 219 I HN 0.224 nan 8.210 nan 0.000 0.418 220 E N 0.355 120.497 120.200 -0.097 0.000 2.072 220 E HA -0.154 4.195 4.350 -0.002 0.000 0.191 220 E C 2.322 178.859 176.600 -0.104 0.000 0.985 220 E CA 1.015 57.358 56.400 -0.095 0.000 0.801 220 E CB -0.557 29.121 29.700 -0.037 0.000 0.750 220 E HN 0.455 nan 8.360 nan 0.000 0.452 221 L N 0.317 121.503 121.223 -0.062 0.000 2.275 221 L HA -0.082 4.257 4.340 -0.002 0.000 0.215 221 L C 2.085 178.896 176.870 -0.099 0.000 1.119 221 L CA 0.895 55.709 54.840 -0.044 0.000 0.790 221 L CB -0.173 41.908 42.059 0.035 0.000 0.919 221 L HN 0.048 nan 8.230 nan 0.000 0.443 222 A N -0.357 122.355 122.820 -0.181 0.000 1.903 222 A HA -0.120 4.199 4.320 -0.002 0.000 0.213 222 A C 2.184 179.643 177.584 -0.210 0.000 1.185 222 A CA 0.753 52.671 52.037 -0.199 0.000 0.628 222 A CB -0.141 18.522 19.000 -0.561 0.000 0.830 222 A HN 0.279 nan 8.150 nan 0.000 0.446 223 K N 0.008 120.177 120.400 -0.386 0.000 2.211 223 K HA -0.114 4.205 4.320 -0.002 0.000 0.203 223 K C 2.054 178.455 176.600 -0.331 0.000 1.050 223 K CA 1.289 57.209 56.287 -0.611 0.000 0.945 223 K CB -0.070 32.051 32.500 -0.632 0.000 0.732 223 K HN 0.480 nan 8.250 nan 0.000 0.451 224 K N 0.738 121.011 120.400 -0.211 0.000 2.025 224 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 224 K C 2.136 178.670 176.600 -0.110 0.000 1.049 224 K CA 1.516 57.718 56.287 -0.142 0.000 0.933 224 K CB -0.166 32.266 32.500 -0.114 0.000 0.714 224 K HN 0.193 nan 8.250 nan 0.000 0.438 225 G N 0.246 108.988 108.800 -0.096 0.000 2.421 225 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.217 225 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.217 225 G C 1.542 176.431 174.900 -0.020 0.000 1.143 225 G CA 0.745 45.814 45.100 -0.053 0.000 0.784 225 G HN 0.422 nan 8.290 nan 0.000 0.541 226 A N 0.836 123.636 122.820 -0.033 0.000 1.902 226 A HA 0.050 4.369 4.320 -0.002 0.000 0.217 226 A C 2.404 180.008 177.584 0.033 0.000 1.181 226 A CA 1.281 53.330 52.037 0.021 0.000 0.623 226 A CB -0.453 18.532 19.000 -0.026 0.000 0.818 226 A HN 0.345 nan 8.150 nan 0.000 0.443 227 L N -0.710 120.495 121.223 -0.031 0.000 2.042 227 L HA -0.286 4.053 4.340 -0.002 0.000 0.210 227 L C 2.925 179.842 176.870 0.078 0.000 1.076 227 L CA 1.736 56.602 54.840 0.043 0.000 0.749 227 L CB -0.584 41.460 42.059 -0.025 0.000 0.893 227 L HN 0.497 nan 8.230 nan 0.000 0.432 228 Q N -0.263 119.548 119.800 0.020 0.000 2.050 228 Q HA -0.182 4.157 4.340 -0.002 0.000 0.202 228 Q C 2.356 178.365 176.000 0.015 0.000 0.980 228 Q CA 1.323 57.128 55.803 0.004 0.000 0.840 228 Q CB -0.085 28.643 28.738 -0.017 0.000 0.898 228 Q HN 0.498 nan 8.270 nan 0.000 0.424 229 I N 0.078 120.674 120.570 0.042 0.000 2.208 229 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 229 I C 2.378 178.539 176.117 0.073 0.000 1.097 229 I CA 1.413 62.747 61.300 0.056 0.000 1.363 229 I CB -0.823 37.228 38.000 0.085 0.000 1.051 229 I HN 0.271 nan 8.210 nan 0.000 0.413 230 Y N 2.014 122.317 120.300 0.006 0.000 2.207 230 Y HA -0.256 4.293 4.550 -0.001 0.000 0.287 230 Y C 2.514 178.416 175.900 0.002 0.000 1.156 230 Y CA 1.855 59.960 58.100 0.009 0.000 1.182 230 Y CB -0.446 38.012 38.460 -0.002 0.000 0.979 230 Y HN 0.200 nan 8.280 nan 0.000 0.521 231 E N -0.531 119.509 120.200 -0.267 0.000 2.106 231 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 231 E C 2.158 178.614 176.600 -0.240 0.000 0.984 231 E CA 1.387 57.593 56.400 -0.324 0.000 0.806 231 E CB -0.141 29.479 29.700 -0.134 0.000 0.750 231 E HN 0.547 nan 8.360 nan 0.000 0.458 232 M N -0.111 119.406 119.600 -0.139 0.000 2.132 232 M HA -0.193 4.286 4.480 -0.002 0.000 0.263 232 M C 2.289 178.533 176.300 -0.095 0.000 1.065 232 M CA 1.461 56.709 55.300 -0.087 0.000 1.122 232 M CB -0.114 32.462 32.600 -0.040 0.000 1.365 232 M HN 0.069 nan 8.290 nan 0.000 0.411 233 Q N -0.197 119.540 119.800 -0.104 0.000 2.084 233 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 233 Q C 2.133 178.062 176.000 -0.119 0.000 0.978 233 Q CA 1.509 57.274 55.803 -0.063 0.000 0.844 233 Q CB -0.212 28.539 28.738 0.022 0.000 0.898 233 Q HN 0.411 nan 8.270 nan 0.000 0.426 234 R N 0.478 120.805 120.500 -0.288 0.000 2.096 234 R HA -0.151 4.188 4.340 -0.002 0.000 0.235 234 R C 1.778 177.993 176.300 -0.142 0.000 1.127 234 R CA 1.094 57.035 56.100 -0.265 0.000 0.968 234 R CB 0.154 30.171 30.300 -0.473 0.000 0.861 234 R HN 0.163 nan 8.270 nan 0.000 0.440 235 E N 0.114 120.239 120.200 -0.125 0.000 2.152 235 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 235 E C 1.734 178.318 176.600 -0.028 0.000 0.983 235 E CA 1.064 57.425 56.400 -0.064 0.000 0.818 235 E CB 0.019 29.685 29.700 -0.056 0.000 0.758 235 E HN 0.453 nan 8.360 nan 0.000 0.467 236 A N 0.631 123.435 122.820 -0.027 0.000 1.930 236 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 236 A C 2.080 179.674 177.584 0.017 0.000 1.175 236 A CA 0.902 52.941 52.037 0.002 0.000 0.627 236 A CB -0.250 18.754 19.000 0.007 0.000 0.815 236 A HN 0.124 nan 8.150 nan 0.000 0.443 237 I N -0.649 119.925 120.570 0.007 0.000 2.617 237 I HA -0.047 4.122 4.170 -0.002 0.000 0.256 237 I C 2.175 178.322 176.117 0.050 0.000 1.167 237 I CA 0.462 61.778 61.300 0.027 0.000 1.469 237 I CB -0.275 37.734 38.000 0.014 0.000 1.098 237 I HN 0.365 nan 8.210 nan 0.000 0.436 238 L N -0.152 121.087 121.223 0.027 0.000 2.056 238 L HA -0.195 4.143 4.340 -0.002 0.000 0.207 238 L C 2.682 179.629 176.870 0.129 0.000 1.078 238 L CA 1.269 56.150 54.840 0.067 0.000 0.749 238 L CB -0.180 41.889 42.059 0.017 0.000 0.901 238 L HN 0.106 nan 8.230 nan 0.000 0.433 239 R N -0.627 119.917 120.500 0.072 0.000 2.081 239 R HA -0.216 4.123 4.340 -0.002 0.000 0.235 239 R C 2.352 178.693 176.300 0.069 0.000 1.131 239 R CA 1.531 57.668 56.100 0.062 0.000 0.960 239 R CB -0.278 30.044 30.300 0.037 0.000 0.856 239 R HN 0.176 nan 8.270 nan 0.000 0.436 240 R N 0.023 120.569 120.500 0.076 0.000 2.091 240 R HA -0.203 4.136 4.340 -0.002 0.000 0.238 240 R C 1.896 178.258 176.300 0.104 0.000 1.136 240 R CA 1.643 57.786 56.100 0.072 0.000 0.959 240 R CB -0.982 29.358 30.300 0.067 0.000 0.856 240 R HN 0.323 nan 8.270 nan 0.000 0.437 241 Y N 0.128 120.429 120.300 0.002 0.000 2.256 241 Y HA -0.148 4.401 4.550 -0.001 0.000 0.288 241 Y C 1.532 177.433 175.900 0.002 0.000 1.155 241 Y CA 1.480 59.582 58.100 0.003 0.000 1.203 241 Y CB -0.078 38.385 38.460 0.004 0.000 0.980 241 Y HN 0.050 nan 8.280 nan 0.000 0.530 242 I N 0.660 121.230 120.570 0.001 0.000 2.286 242 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 242 I C 2.222 178.284 176.117 -0.090 0.000 1.104 242 I CA 1.160 62.407 61.300 -0.087 0.000 1.397 242 I CB -1.476 36.521 38.000 -0.005 0.000 1.072 242 I HN 0.300 nan 8.210 nan 0.000 0.417 243 E N 0.797 120.975 120.200 -0.037 0.000 2.077 243 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 243 E C 2.250 178.823 176.600 -0.046 0.000 0.989 243 E CA 1.778 58.159 56.400 -0.031 0.000 0.800 243 E CB -0.327 29.370 29.700 -0.006 0.000 0.746 243 E HN 0.487 nan 8.360 nan 0.000 0.452 244 V N -0.995 118.888 119.914 -0.052 0.000 2.667 244 V HA 0.035 4.154 4.120 -0.002 0.000 0.252 244 V C 2.038 178.073 176.094 -0.097 0.000 1.065 244 V CA 1.797 64.065 62.300 -0.053 0.000 1.083 244 V CB -0.740 31.068 31.823 -0.025 0.000 0.692 244 V HN 0.210 nan 8.190 nan 0.000 0.468 245 G N 1.603 110.300 108.800 -0.172 0.000 2.394 245 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.215 245 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.215 245 G C 1.457 176.281 174.900 -0.126 0.000 1.165 245 G CA 0.782 45.758 45.100 -0.207 0.000 0.784 245 G HN 0.786 nan 8.290 nan 0.000 0.535 246 E N 0.273 120.412 120.200 -0.100 0.000 2.481 246 E HA 0.080 4.428 4.350 -0.002 0.000 0.195 246 E C 1.833 178.405 176.600 -0.048 0.000 1.047 246 E CA 0.558 56.919 56.400 -0.065 0.000 0.867 246 E CB -0.030 29.639 29.700 -0.052 0.000 0.858 246 E HN 0.597 nan 8.360 nan 0.000 0.513 247 E N 0.846 121.017 120.200 -0.049 0.000 2.230 247 E HA -0.053 4.296 4.350 -0.002 0.000 0.192 247 E C 1.931 178.512 176.600 -0.032 0.000 0.987 247 E CA 0.385 56.765 56.400 -0.035 0.000 0.841 247 E CB 0.082 29.764 29.700 -0.031 0.000 0.783 247 E HN 0.309 nan 8.360 nan 0.000 0.481 248 M N 0.440 120.016 119.600 -0.040 0.000 2.160 248 M HA -0.074 4.405 4.480 -0.002 0.000 0.264 248 M C 1.745 178.028 176.300 -0.029 0.000 1.073 248 M CA 1.294 56.574 55.300 -0.032 0.000 1.142 248 M CB -0.043 32.534 32.600 -0.039 0.000 1.358 248 M HN -0.054 nan 8.290 nan 0.000 0.422 249 D N 0.267 120.646 120.400 -0.036 0.000 2.392 249 D HA -0.157 4.482 4.640 -0.002 0.000 0.228 249 D C 1.602 177.888 176.300 -0.023 0.000 1.003 249 D CA 0.778 54.760 54.000 -0.029 0.000 0.917 249 D CB 0.238 41.017 40.800 -0.035 0.000 0.890 249 D HN 0.246 nan 8.370 nan 0.000 0.532 250 E N -0.409 119.777 120.200 -0.023 0.000 2.099 250 E HA 0.068 4.417 4.350 -0.002 0.000 0.191 250 E C 1.916 178.508 176.600 -0.014 0.000 0.962 250 E CA 0.560 56.949 56.400 -0.018 0.000 0.826 250 E CB -0.161 29.528 29.700 -0.019 0.000 0.788 250 E HN 0.349 nan 8.360 nan 0.000 0.461 251 I N 0.598 121.160 120.570 -0.014 0.000 2.264 251 I HA -0.240 3.928 4.170 -0.002 0.000 0.248 251 I C 1.807 177.919 176.117 -0.009 0.000 1.111 251 I CA 1.590 62.883 61.300 -0.011 0.000 1.382 251 I CB -0.353 37.642 38.000 -0.010 0.000 1.060 251 I HN 0.131 nan 8.210 nan 0.000 0.418 252 T N -0.536 114.012 114.554 -0.011 0.000 3.014 252 T HA -0.058 4.291 4.350 -0.002 0.000 0.263 252 T C 0.958 175.652 174.700 -0.009 0.000 1.078 252 T CA 0.250 62.345 62.100 -0.009 0.000 1.135 252 T CB -0.126 68.736 68.868 -0.010 0.000 0.895 252 T HN 0.401 nan 8.240 nan 0.000 0.480 253 E N 0.000 120.194 120.200 -0.011 0.000 2.725 253 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 253 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 253 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440