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 3k5x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTSLEKAREL LREFPVVDGH NDLPWALREQ VRYDLDARDI AADQSAHLHT DATA SEQUENCE DLARLRSGGV GAQYWSVYVR SDLPGAVTAT LEQIDCVRRL IDRHPGELRA DATA SEQUENCE ALTAADMEAA RAEGRIASLM GAEGGHSIDN SLATLRALYA LGVRYMTLTH DATA SEQUENCE NDNNAWADSA TDEPGVGGLS AFGREVVREM NREGMLVDLS HVAATTMRDA DATA SEQUENCE LDTSTAPVIF SHSSSRAVCD HPRNIPDDVL ERLSANGGMA MVTFVPKFVL DATA SEQUENCE QAAVDWTAEA DDNMRAHGFH HLDSSPEAMK VHAAFEERVP RPVATVSTVA DATA SEQUENCE DHLDHMREVA GVDHLGIGGD YDGTPFTPDG LGDVSGYPNL IAELLDRGWS DATA SEQUENCE QSDLAKLTWK NAVRVLDAAE DVSRGLRAAR GPSNATIEQL D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 T N -0.935 113.625 114.554 0.010 0.000 2.766 2 T HA 0.366 4.710 4.350 -0.009 0.000 0.295 2 T C 0.726 175.434 174.700 0.013 0.000 1.024 2 T CA 0.100 62.206 62.100 0.010 0.000 1.018 2 T CB 1.016 69.888 68.868 0.007 0.000 1.002 2 T HN 0.644 nan 8.240 nan 0.000 0.532 3 S N 0.302 116.010 115.700 0.013 0.000 2.399 3 S HA -0.070 4.394 4.470 -0.009 0.000 0.231 3 S C 1.778 176.386 174.600 0.014 0.000 1.022 3 S CA 0.756 58.966 58.200 0.016 0.000 0.983 3 S CB -0.594 62.614 63.200 0.013 0.000 0.803 3 S HN 0.624 nan 8.310 nan 0.000 0.480 4 L N 2.039 123.267 121.223 0.009 0.000 2.056 4 L HA -0.007 4.328 4.340 -0.009 0.000 0.207 4 L C 2.011 178.890 176.870 0.014 0.000 1.078 4 L CA 1.771 56.616 54.840 0.009 0.000 0.749 4 L CB -0.723 41.338 42.059 0.003 0.000 0.901 4 L HN 0.216 nan 8.230 nan 0.000 0.433 5 E N -0.678 119.529 120.200 0.013 0.000 2.077 5 E HA -0.277 4.067 4.350 -0.009 0.000 0.193 5 E C 2.070 178.681 176.600 0.018 0.000 0.989 5 E CA 1.245 57.653 56.400 0.014 0.000 0.800 5 E CB -0.055 29.651 29.700 0.011 0.000 0.746 5 E HN 0.240 nan 8.360 nan 0.000 0.452 6 K N 1.101 121.514 120.400 0.022 0.000 2.057 6 K HA -0.073 4.241 4.320 -0.009 0.000 0.206 6 K C 1.828 178.450 176.600 0.036 0.000 1.050 6 K CA 1.322 57.627 56.287 0.029 0.000 0.935 6 K CB -0.376 32.144 32.500 0.032 0.000 0.715 6 K HN 0.097 nan 8.250 nan 0.000 0.439 7 A N 1.058 123.898 122.820 0.034 0.000 1.908 7 A HA -0.195 4.120 4.320 -0.009 0.000 0.218 7 A C 2.126 179.737 177.584 0.045 0.000 1.181 7 A CA 1.796 53.859 52.037 0.042 0.000 0.627 7 A CB -0.510 18.511 19.000 0.035 0.000 0.818 7 A HN 0.361 nan 8.150 nan 0.000 0.445 8 R N -0.456 120.065 120.500 0.034 0.000 2.096 8 R HA -0.120 4.214 4.340 -0.009 0.000 0.235 8 R C 2.100 178.412 176.300 0.021 0.000 1.127 8 R CA 1.470 57.588 56.100 0.029 0.000 0.968 8 R CB -0.341 29.971 30.300 0.021 0.000 0.861 8 R HN 0.687 nan 8.270 nan 0.000 0.440 9 E N 0.775 120.988 120.200 0.021 0.000 2.077 9 E HA -0.152 4.193 4.350 -0.009 0.000 0.193 9 E C 2.115 178.729 176.600 0.023 0.000 0.989 9 E CA 0.950 57.359 56.400 0.014 0.000 0.800 9 E CB -0.069 29.642 29.700 0.018 0.000 0.746 9 E HN 0.294 nan 8.360 nan 0.000 0.452 10 L N 0.641 121.893 121.223 0.049 0.000 2.083 10 L HA -0.183 4.151 4.340 -0.009 0.000 0.209 10 L C 2.446 179.367 176.870 0.085 0.000 1.083 10 L CA 0.841 55.731 54.840 0.084 0.000 0.752 10 L CB -0.342 41.776 42.059 0.100 0.000 0.899 10 L HN 0.171 nan 8.230 nan 0.000 0.433 11 L N -0.762 120.497 121.223 0.059 0.000 2.201 11 L HA -0.131 4.203 4.340 -0.009 0.000 0.212 11 L C 2.721 179.579 176.870 -0.020 0.000 1.105 11 L CA 0.822 55.690 54.840 0.046 0.000 0.775 11 L CB -0.389 41.700 42.059 0.050 0.000 0.913 11 L HN 0.203 nan 8.230 nan 0.000 0.440 12 R N -0.388 120.089 120.500 -0.039 0.000 2.148 12 R HA -0.103 4.231 4.340 -0.009 0.000 0.227 12 R C 2.015 178.205 176.300 -0.183 0.000 1.103 12 R CA 0.795 56.840 56.100 -0.091 0.000 0.983 12 R CB 0.048 30.309 30.300 -0.066 0.000 0.874 12 R HN 0.353 nan 8.270 nan 0.000 0.451 13 E N -0.490 119.598 120.200 -0.186 0.000 2.075 13 E HA 0.006 4.351 4.350 -0.009 0.000 0.190 13 E C -0.110 176.021 176.600 -0.783 0.000 0.969 13 E CA 0.860 57.021 56.400 -0.399 0.000 0.815 13 E CB 0.277 29.851 29.700 -0.210 0.000 0.776 13 E HN 0.104 nan 8.360 nan 0.000 0.457 14 F N 2.107 121.968 119.950 -0.149 0.000 2.691 14 F HA 0.289 4.814 4.527 -0.004 0.000 0.371 14 F C -2.183 173.591 175.800 -0.043 0.000 1.159 14 F CA -2.520 55.378 58.000 -0.170 0.000 1.174 14 F CB 1.616 40.605 39.000 -0.019 0.000 1.419 14 F HN -0.167 nan 8.300 nan 0.000 0.514 15 P HA 0.107 nan 4.420 nan 0.000 0.274 15 P C -0.228 177.229 177.300 0.262 0.000 1.260 15 P CA -0.139 63.013 63.100 0.086 0.000 0.793 15 P CB 1.468 33.158 31.700 -0.017 0.000 1.048 16 V N 0.822 120.796 119.914 0.100 0.000 2.555 16 V HA 0.052 4.166 4.120 -0.009 0.000 0.286 16 V C 0.601 176.728 176.094 0.055 0.000 1.044 16 V CA -0.123 62.186 62.300 0.016 0.000 1.026 16 V CB 1.110 32.732 31.823 -0.335 0.000 0.981 16 V HN 0.204 nan 8.190 nan 0.000 0.480 17 V N 4.986 124.936 119.914 0.059 0.000 2.294 17 V HA 0.244 4.358 4.120 -0.009 0.000 0.272 17 V C 0.196 176.290 176.094 0.000 0.000 1.027 17 V CA -0.443 61.856 62.300 -0.002 0.000 0.823 17 V CB 1.171 32.936 31.823 -0.096 0.000 1.030 17 V HN 0.907 nan 8.190 nan 0.000 0.457 18 D N 3.869 124.244 120.400 -0.042 0.000 2.264 18 D HA 0.196 4.830 4.640 -0.009 0.000 0.250 18 D C 1.104 177.474 176.300 0.116 0.000 1.113 18 D CA 0.095 54.093 54.000 -0.004 0.000 0.871 18 D CB 2.335 43.114 40.800 -0.036 0.000 1.167 18 D HN 0.571 nan 8.370 nan 0.000 0.447 19 G N 2.153 111.025 108.800 0.120 0.000 2.712 19 G HA2 -0.128 3.826 3.960 -0.009 0.000 0.212 19 G HA3 -0.128 3.826 3.960 -0.009 0.000 0.212 19 G C 0.429 175.491 174.900 0.271 0.000 1.142 19 G CA 0.427 45.618 45.100 0.152 0.000 0.789 19 G HN 0.672 nan 8.290 nan 0.000 0.535 20 H N -0.998 118.105 119.070 0.054 0.000 3.278 20 H HA 0.329 4.880 4.556 -0.009 0.000 0.326 20 H C -1.749 173.565 175.328 -0.023 0.000 1.113 20 H CA -0.750 55.307 56.048 0.014 0.000 1.553 20 H CB 0.618 30.248 29.762 -0.220 0.000 1.997 20 H HN 0.045 nan 8.280 nan 0.000 0.456 21 N N 3.444 122.035 118.700 -0.183 0.000 2.346 21 N HA 0.119 4.853 4.740 -0.009 0.000 0.289 21 N C -0.872 174.658 175.510 0.035 0.000 1.027 21 N CA -0.409 52.642 53.050 0.001 0.000 0.864 21 N CB 1.801 40.300 38.487 0.019 0.000 1.370 21 N HN 0.680 nan 8.380 nan 0.000 0.481 22 D N 3.585 124.044 120.400 0.098 0.000 2.434 22 D HA 0.005 4.639 4.640 -0.009 0.000 0.232 22 D C 1.633 178.109 176.300 0.293 0.000 1.166 22 D CA -0.233 53.869 54.000 0.170 0.000 0.830 22 D CB 0.505 41.399 40.800 0.156 0.000 0.960 22 D HN 0.485 nan 8.370 nan 0.000 0.497 23 L N 1.706 123.135 121.223 0.344 0.000 2.043 23 L HA -0.108 4.226 4.340 -0.009 0.000 0.212 23 L C -0.987 176.000 176.870 0.194 0.000 1.075 23 L CA 2.224 57.224 54.840 0.268 0.000 0.752 23 L CB -1.164 41.063 42.059 0.281 0.000 0.891 23 L HN -0.018 nan 8.230 nan 0.000 0.432 24 P HA -0.232 nan 4.420 nan 0.000 0.215 24 P C 1.540 179.014 177.300 0.290 0.000 1.157 24 P CA 1.823 65.059 63.100 0.228 0.000 0.868 24 P CB -0.494 31.343 31.700 0.228 0.000 0.788 25 W N 0.693 122.092 121.300 0.165 0.000 2.363 25 W HA -0.151 4.503 4.660 -0.010 0.000 0.296 25 W C 1.990 178.543 176.519 0.057 0.000 1.212 25 W CA 1.644 59.076 57.345 0.145 0.000 1.260 25 W CB -0.543 29.063 29.460 0.242 0.000 1.131 25 W HN -0.091 nan 8.180 nan 0.000 0.530 26 A N 0.862 123.768 122.820 0.144 0.000 1.933 26 A HA -0.188 4.126 4.320 -0.009 0.000 0.218 26 A C 2.151 179.660 177.584 -0.126 0.000 1.175 26 A CA 1.684 53.725 52.037 0.007 0.000 0.628 26 A CB -1.111 17.938 19.000 0.082 0.000 0.814 26 A HN 0.351 nan 8.150 nan 0.000 0.444 27 L N -1.212 119.961 121.223 -0.084 0.000 2.093 27 L HA -0.128 4.206 4.340 -0.009 0.000 0.208 27 L C 2.763 179.409 176.870 -0.374 0.000 1.085 27 L CA 1.490 56.255 54.840 -0.126 0.000 0.755 27 L CB -0.432 41.643 42.059 0.026 0.000 0.904 27 L HN 0.464 nan 8.230 nan 0.000 0.435 28 R N 0.155 120.297 120.500 -0.596 0.000 2.073 28 R HA -0.159 4.175 4.340 -0.009 0.000 0.234 28 R C 2.161 177.987 176.300 -0.789 0.000 1.134 28 R CA 1.417 56.850 56.100 -1.111 0.000 0.952 28 R CB 0.049 29.734 30.300 -1.025 0.000 0.850 28 R HN 0.275 nan 8.270 nan 0.000 0.433 29 E N 0.505 120.272 120.200 -0.721 0.000 2.072 29 E HA -0.155 4.189 4.350 -0.009 0.000 0.190 29 E C 2.076 178.482 176.600 -0.323 0.000 0.982 29 E CA 1.105 57.187 56.400 -0.531 0.000 0.803 29 E CB -0.110 29.284 29.700 -0.509 0.000 0.755 29 E HN 0.519 nan 8.360 nan 0.000 0.453 30 Q N 0.148 119.783 119.800 -0.274 0.000 2.049 30 Q HA -0.055 4.279 4.340 -0.009 0.000 0.198 30 Q C 1.806 177.684 176.000 -0.202 0.000 0.971 30 Q CA 1.706 57.389 55.803 -0.200 0.000 0.833 30 Q CB 0.424 29.063 28.738 -0.166 0.000 0.896 30 Q HN 0.245 nan 8.270 nan 0.000 0.434 31 V N -3.584 116.196 119.914 -0.223 0.000 3.199 31 V HA 0.349 4.464 4.120 -0.009 0.000 0.331 31 V C 0.254 176.228 176.094 -0.200 0.000 1.446 31 V CA -0.473 61.717 62.300 -0.184 0.000 1.120 31 V CB 0.338 32.074 31.823 -0.144 0.000 1.051 31 V HN 0.341 nan 8.190 nan 0.000 0.495 32 R N 1.100 121.407 120.500 -0.321 0.000 3.322 32 R HA -0.262 4.072 4.340 -0.009 0.000 0.253 32 R C -0.037 176.115 176.300 -0.247 0.000 0.987 32 R CA 1.073 56.934 56.100 -0.399 0.000 0.666 32 R CB -1.679 28.488 30.300 -0.221 0.000 1.072 32 R HN 0.904 nan 8.270 nan 0.000 0.447 33 Y N -3.535 116.698 120.300 -0.112 0.000 4.668 33 Y HA -0.283 4.262 4.550 -0.010 0.000 0.234 33 Y C 0.361 176.214 175.900 -0.078 0.000 1.056 33 Y CA 1.119 59.164 58.100 -0.092 0.000 2.025 33 Y CB -1.838 36.572 38.460 -0.083 0.000 1.613 33 Y HN 0.442 nan 8.280 nan 0.000 0.653 34 D N 1.510 121.926 120.400 0.026 0.000 2.508 34 D HA 0.206 4.840 4.640 -0.009 0.000 0.224 34 D C 1.125 177.422 176.300 -0.005 0.000 1.171 34 D CA 0.080 54.080 54.000 -0.000 0.000 1.006 34 D CB -0.119 40.660 40.800 -0.034 0.000 1.073 34 D HN 0.440 nan 8.370 nan 0.000 0.513 35 L N 1.659 122.890 121.223 0.012 0.000 2.187 35 L HA -0.156 4.179 4.340 -0.009 0.000 0.213 35 L C 1.528 178.402 176.870 0.007 0.000 1.100 35 L CA 0.831 55.678 54.840 0.011 0.000 0.765 35 L CB -0.167 41.895 42.059 0.005 0.000 0.904 35 L HN 0.269 nan 8.230 nan 0.000 0.437 36 D N 0.444 120.841 120.400 -0.005 0.000 2.219 36 D HA -0.096 4.539 4.640 -0.009 0.000 0.205 36 D C 2.148 178.444 176.300 -0.007 0.000 0.970 36 D CA 1.316 55.315 54.000 -0.003 0.000 0.851 36 D CB 0.205 40.999 40.800 -0.011 0.000 0.943 36 D HN 0.337 nan 8.370 nan 0.000 0.488 37 A N 0.250 123.055 122.820 -0.025 0.000 2.167 37 A HA -0.011 4.304 4.320 -0.009 0.000 0.214 37 A C 1.403 178.954 177.584 -0.055 0.000 1.151 37 A CA 0.700 52.708 52.037 -0.048 0.000 0.735 37 A CB 0.242 19.197 19.000 -0.076 0.000 0.802 37 A HN -0.056 nan 8.150 nan 0.000 0.467 38 R N 0.423 120.906 120.500 -0.028 0.000 2.688 38 R HA 0.102 4.436 4.340 -0.009 0.000 0.396 38 R C -1.187 175.126 176.300 0.022 0.000 1.081 38 R CA -0.486 55.608 56.100 -0.010 0.000 1.093 38 R CB -0.340 29.941 30.300 -0.033 0.000 1.338 38 R HN 0.341 nan 8.270 nan 0.000 0.613 39 D N 2.244 122.665 120.400 0.035 0.000 2.479 39 D HA -0.067 4.567 4.640 -0.009 0.000 0.257 39 D C 1.507 177.827 176.300 0.034 0.000 1.230 39 D CA 0.200 54.240 54.000 0.065 0.000 0.912 39 D CB 0.732 41.575 40.800 0.071 0.000 1.130 39 D HN 0.382 nan 8.370 nan 0.000 0.515 40 I N 1.176 121.739 120.570 -0.011 0.000 3.444 40 I HA 0.020 4.185 4.170 -0.009 0.000 0.287 40 I C 1.508 177.521 176.117 -0.173 0.000 1.302 40 I CA 0.116 61.353 61.300 -0.104 0.000 1.368 40 I CB -0.045 37.861 38.000 -0.157 0.000 1.048 40 I HN 0.221 nan 8.210 nan 0.000 0.487 41 A N 0.968 123.718 122.820 -0.116 0.000 2.218 41 A HA 0.666 4.981 4.320 -0.009 0.000 0.209 41 A C 1.274 178.854 177.584 -0.007 0.000 1.168 41 A CA 0.513 52.513 52.037 -0.061 0.000 0.804 41 A CB -0.284 18.774 19.000 0.098 0.000 0.834 41 A HN 0.574 nan 8.150 nan 0.000 0.482 42 A N -0.601 122.220 122.820 0.002 0.000 2.344 42 A HA 0.564 4.878 4.320 -0.009 0.000 0.307 42 A C -1.021 176.570 177.584 0.011 0.000 1.151 42 A CA -0.506 51.539 52.037 0.013 0.000 0.842 42 A CB 0.508 19.524 19.000 0.027 0.000 1.350 42 A HN 0.080 nan 8.150 nan 0.000 0.459 43 D N 0.371 120.779 120.400 0.014 0.000 2.346 43 D HA 0.201 4.835 4.640 -0.009 0.000 0.260 43 D C -0.010 176.304 176.300 0.023 0.000 1.252 43 D CA 0.294 54.301 54.000 0.012 0.000 0.895 43 D CB 0.710 41.513 40.800 0.004 0.000 1.097 43 D HN 0.287 nan 8.370 nan 0.000 0.489 44 Q N 2.253 122.071 119.800 0.030 0.000 2.189 44 Q HA 0.123 4.458 4.340 -0.009 0.000 0.221 44 Q C 1.327 177.339 176.000 0.019 0.000 0.848 44 Q CA -0.067 55.771 55.803 0.058 0.000 1.007 44 Q CB 0.487 29.272 28.738 0.079 0.000 1.116 44 Q HN 0.395 nan 8.270 nan 0.000 0.481 45 S N 1.006 116.699 115.700 -0.012 0.000 2.420 45 S HA -0.168 4.296 4.470 -0.009 0.000 0.237 45 S C 1.786 176.337 174.600 -0.083 0.000 1.023 45 S CA 1.191 59.375 58.200 -0.026 0.000 0.991 45 S CB 0.106 63.293 63.200 -0.023 0.000 0.792 45 S HN 0.545 nan 8.310 nan 0.000 0.488 46 A N 0.430 123.133 122.820 -0.195 0.000 2.119 46 A HA -0.031 4.283 4.320 -0.009 0.000 0.216 46 A C 1.591 178.889 177.584 -0.477 0.000 1.152 46 A CA 0.846 52.661 52.037 -0.370 0.000 0.708 46 A CB -0.259 18.421 19.000 -0.534 0.000 0.805 46 A HN 0.580 nan 8.150 nan 0.000 0.460 47 H N -2.191 116.865 119.070 -0.024 0.000 3.091 47 H HA 0.428 4.978 4.556 -0.009 0.000 0.249 47 H C -0.099 175.188 175.328 -0.067 0.000 0.985 47 H CA 0.145 56.167 56.048 -0.043 0.000 1.177 47 H CB 0.375 30.115 29.762 -0.036 0.000 1.456 47 H HN 0.298 nan 8.280 nan 0.000 0.467 48 L N -0.224 121.035 121.223 0.059 0.000 2.327 48 L HA 0.327 4.662 4.340 -0.009 0.000 0.258 48 L C 0.873 177.769 176.870 0.043 0.000 1.024 48 L CA -0.722 54.125 54.840 0.012 0.000 0.825 48 L CB 2.617 44.716 42.059 0.068 0.000 1.386 48 L HN 0.031 nan 8.230 nan 0.000 0.417 49 H N -1.260 117.860 119.070 0.082 0.000 2.535 49 H HA 0.085 4.635 4.556 -0.009 0.000 0.273 49 H C -0.313 175.004 175.328 -0.018 0.000 0.983 49 H CA 0.324 56.396 56.048 0.040 0.000 1.238 49 H CB 0.480 30.338 29.762 0.160 0.000 1.412 49 H HN 0.479 nan 8.280 nan 0.000 0.562 50 T N 1.148 115.807 114.554 0.176 0.000 2.841 50 T HA 0.368 4.713 4.350 -0.009 0.000 0.283 50 T C -0.926 173.839 174.700 0.108 0.000 1.000 50 T CA -0.983 61.206 62.100 0.148 0.000 0.977 50 T CB 2.041 71.067 68.868 0.263 0.000 0.979 50 T HN 0.352 nan 8.240 nan 0.000 0.446 51 D N 0.666 121.116 120.400 0.084 0.000 2.653 51 D HA 0.247 4.881 4.640 -0.009 0.000 0.258 51 D C 0.687 177.006 176.300 0.031 0.000 1.252 51 D CA -0.934 53.088 54.000 0.036 0.000 0.777 51 D CB 0.329 41.137 40.800 0.014 0.000 1.339 51 D HN 0.316 nan 8.370 nan 0.000 0.422 52 L N 0.291 121.498 121.223 -0.027 0.000 2.042 52 L HA -0.113 4.221 4.340 -0.009 0.000 0.210 52 L C 2.543 179.417 176.870 0.007 0.000 1.076 52 L CA 2.020 56.849 54.840 -0.019 0.000 0.749 52 L CB -0.741 41.259 42.059 -0.098 0.000 0.893 52 L HN 0.687 nan 8.230 nan 0.000 0.432 53 A N 0.053 122.872 122.820 -0.002 0.000 1.902 53 A HA -0.194 4.120 4.320 -0.009 0.000 0.217 53 A C 2.403 179.997 177.584 0.016 0.000 1.181 53 A CA 1.499 53.540 52.037 0.006 0.000 0.623 53 A CB -0.456 18.545 19.000 0.002 0.000 0.818 53 A HN 0.328 nan 8.150 nan 0.000 0.443 54 R N -0.771 119.739 120.500 0.018 0.000 2.115 54 R HA 0.081 4.415 4.340 -0.009 0.000 0.226 54 R C 1.974 178.299 176.300 0.042 0.000 1.100 54 R CA 0.971 57.082 56.100 0.018 0.000 0.980 54 R CB -0.386 29.914 30.300 0.000 0.000 0.875 54 R HN 0.495 nan 8.270 nan 0.000 0.445 55 L N 0.061 121.320 121.223 0.060 0.000 2.056 55 L HA -0.161 4.173 4.340 -0.009 0.000 0.207 55 L C 2.744 179.655 176.870 0.068 0.000 1.078 55 L CA 1.301 56.193 54.840 0.086 0.000 0.749 55 L CB -0.316 41.806 42.059 0.105 0.000 0.901 55 L HN 0.154 nan 8.230 nan 0.000 0.433 56 R N -0.377 120.151 120.500 0.047 0.000 2.075 56 R HA -0.127 4.207 4.340 -0.009 0.000 0.232 56 R C 2.404 178.725 176.300 0.035 0.000 1.126 56 R CA 1.643 57.762 56.100 0.032 0.000 0.963 56 R CB -0.067 30.245 30.300 0.020 0.000 0.858 56 R HN 0.174 nan 8.270 nan 0.000 0.435 57 S N -0.413 115.309 115.700 0.036 0.000 2.399 57 S HA -0.082 4.382 4.470 -0.009 0.000 0.231 57 S C 1.698 176.337 174.600 0.064 0.000 1.022 57 S CA 1.194 59.416 58.200 0.036 0.000 0.983 57 S CB -0.119 63.096 63.200 0.025 0.000 0.803 57 S HN 0.669 nan 8.310 nan 0.000 0.480 58 G N 0.064 108.925 108.800 0.102 0.000 2.650 58 G HA2 0.337 4.292 3.960 -0.009 0.000 0.214 58 G HA3 0.337 4.292 3.960 -0.009 0.000 0.214 58 G C 0.947 175.956 174.900 0.182 0.000 1.136 58 G CA 0.363 45.587 45.100 0.206 0.000 0.789 58 G HN 0.837 nan 8.290 nan 0.000 0.536 59 G N -0.978 107.871 108.800 0.081 0.000 2.160 59 G HA2 -0.212 3.742 3.960 -0.009 0.000 0.244 59 G HA3 -0.212 3.742 3.960 -0.009 0.000 0.244 59 G C 0.109 174.993 174.900 -0.027 0.000 1.022 59 G CA 0.040 45.158 45.100 0.030 0.000 0.741 59 G HN 0.698 nan 8.290 nan 0.000 0.508 60 V N 0.426 120.316 119.914 -0.040 0.000 2.455 60 V HA 0.562 4.677 4.120 -0.009 0.000 0.273 60 V C 1.561 177.654 176.094 -0.002 0.000 1.045 60 V CA 0.938 63.182 62.300 -0.092 0.000 0.976 60 V CB 1.222 32.988 31.823 -0.095 0.000 0.993 60 V HN 0.575 nan 8.190 nan 0.000 0.475 61 G N 3.383 112.222 108.800 0.065 0.000 2.939 61 G HA2 0.555 4.509 3.960 -0.009 0.000 0.216 61 G HA3 0.555 4.509 3.960 -0.009 0.000 0.216 61 G C 0.317 175.358 174.900 0.236 0.000 1.125 61 G CA 0.715 45.902 45.100 0.145 0.000 0.766 61 G HN 0.967 nan 8.290 nan 0.000 0.541 62 A N -0.393 122.511 122.820 0.140 0.000 2.547 62 A HA 0.752 5.067 4.320 -0.009 0.000 0.297 62 A C -1.630 175.859 177.584 -0.158 0.000 1.056 62 A CA -0.561 51.478 52.037 0.005 0.000 0.688 62 A CB 2.014 20.987 19.000 -0.045 0.000 1.282 62 A HN 0.083 nan 8.150 nan 0.000 0.400 63 Q N 0.648 120.258 119.800 -0.317 0.000 2.285 63 Q HA 0.593 4.928 4.340 -0.009 0.000 0.269 63 Q C -2.329 173.283 176.000 -0.647 0.000 1.030 63 Q CA -0.277 55.187 55.803 -0.565 0.000 0.788 63 Q CB 1.167 29.259 28.738 -1.078 0.000 1.266 63 Q HN 0.608 nan 8.270 nan 0.000 0.438 64 Y N 2.793 122.876 120.300 -0.363 0.000 2.504 64 Y HA 0.294 4.839 4.550 -0.009 0.000 0.351 64 Y C -0.665 175.077 175.900 -0.264 0.000 0.988 64 Y CA 0.063 58.054 58.100 -0.181 0.000 1.239 64 Y CB 0.562 39.095 38.460 0.122 0.000 1.128 64 Y HN 0.543 nan 8.280 nan 0.000 0.525 65 W N 2.814 124.149 121.300 0.059 0.000 2.345 65 W HA 0.318 4.972 4.660 -0.011 0.000 0.308 65 W C 0.526 177.018 176.519 -0.044 0.000 1.273 65 W CA -0.560 56.789 57.345 0.007 0.000 1.243 65 W CB 0.951 30.413 29.460 0.003 0.000 1.260 65 W HN 0.316 nan 8.180 nan 0.000 0.509 66 S N 2.789 118.552 115.700 0.104 0.000 2.531 66 S HA 0.207 4.671 4.470 -0.009 0.000 0.279 66 S C 0.313 175.000 174.600 0.144 0.000 1.305 66 S CA -0.748 57.450 58.200 -0.004 0.000 1.058 66 S CB 0.500 63.495 63.200 -0.342 0.000 0.899 66 S HN 0.575 nan 8.310 nan 0.000 0.493 67 V N 4.341 124.334 119.914 0.132 0.000 2.982 67 V HA 0.388 4.503 4.120 -0.009 0.000 0.368 67 V C 0.072 176.266 176.094 0.168 0.000 1.350 67 V CA -0.915 61.475 62.300 0.149 0.000 1.251 67 V CB -1.736 30.131 31.823 0.073 0.000 1.284 67 V HN 0.843 nan 8.190 nan 0.000 0.533 68 Y N 2.152 122.500 120.300 0.079 0.000 2.788 68 Y HA 0.373 4.917 4.550 -0.009 0.000 0.341 68 Y C 0.098 175.991 175.900 -0.012 0.000 1.258 68 Y CA 0.773 58.864 58.100 -0.015 0.000 1.503 68 Y CB 0.879 39.275 38.460 -0.106 0.000 1.325 68 Y HN 0.430 nan 8.280 nan 0.000 0.614 69 V N 3.934 123.218 119.914 -1.049 0.000 3.049 69 V HA 0.602 4.717 4.120 -0.009 0.000 0.309 69 V C -0.746 174.654 176.094 -1.155 0.000 1.148 69 V CA -1.709 60.095 62.300 -0.827 0.000 0.990 69 V CB 1.818 33.554 31.823 -0.145 0.000 1.039 69 V HN 0.854 nan 8.190 nan 0.000 0.430 70 R N 1.684 121.722 120.500 -0.770 0.000 2.537 70 R HA 0.317 4.652 4.340 -0.009 0.000 0.280 70 R C 1.321 177.461 176.300 -0.266 0.000 1.058 70 R CA 0.559 56.389 56.100 -0.449 0.000 1.057 70 R CB 1.065 31.297 30.300 -0.113 0.000 0.973 70 R HN 1.060 nan 8.270 nan 0.000 0.438 71 S N 0.220 115.665 115.700 -0.425 0.000 2.548 71 S HA -0.062 4.403 4.470 -0.009 0.000 0.215 71 S C 0.735 175.192 174.600 -0.238 0.000 0.976 71 S CA 0.244 58.064 58.200 -0.634 0.000 0.908 71 S CB 0.152 62.762 63.200 -0.983 0.000 0.781 71 S HN 0.744 nan 8.310 nan 0.000 0.519 72 D N 1.105 121.430 120.400 -0.125 0.000 2.388 72 D HA 0.246 4.880 4.640 -0.009 0.000 0.221 72 D C 0.155 176.441 176.300 -0.022 0.000 1.133 72 D CA -0.248 53.717 54.000 -0.058 0.000 0.831 72 D CB -0.089 40.691 40.800 -0.033 0.000 0.962 72 D HN 0.383 nan 8.370 nan 0.000 0.502 73 L N 0.787 122.003 121.223 -0.013 0.000 2.388 73 L HA 0.478 4.812 4.340 -0.009 0.000 0.264 73 L C -2.186 174.700 176.870 0.027 0.000 0.998 73 L CA -1.992 52.859 54.840 0.019 0.000 0.817 73 L CB 2.352 44.439 42.059 0.047 0.000 1.338 73 L HN -0.199 nan 8.230 nan 0.000 0.414 74 P HA 0.176 nan 4.420 nan 0.000 0.275 74 P C 0.375 177.703 177.300 0.046 0.000 1.266 74 P CA 0.048 63.170 63.100 0.035 0.000 0.793 74 P CB 0.800 32.517 31.700 0.027 0.000 1.074 75 G N -0.432 108.396 108.800 0.047 0.000 2.246 75 G HA2 -0.186 3.768 3.960 -0.009 0.000 0.273 75 G HA3 -0.186 3.768 3.960 -0.009 0.000 0.273 75 G C 0.984 175.919 174.900 0.058 0.000 1.055 75 G CA 0.471 45.600 45.100 0.048 0.000 0.851 75 G HN 0.737 nan 8.290 nan 0.000 0.500 76 A N -1.048 121.816 122.820 0.072 0.000 1.940 76 A HA 0.144 4.458 4.320 -0.009 0.000 0.219 76 A C 2.595 180.204 177.584 0.041 0.000 1.176 76 A CA 2.524 54.609 52.037 0.079 0.000 0.631 76 A CB -0.285 18.805 19.000 0.149 0.000 0.814 76 A HN 1.146 nan 8.150 nan 0.000 0.446 77 V N -0.464 119.475 119.914 0.041 0.000 2.295 77 V HA -0.222 3.892 4.120 -0.009 0.000 0.246 77 V C 2.733 178.844 176.094 0.027 0.000 1.049 77 V CA 2.465 64.783 62.300 0.029 0.000 1.024 77 V CB -1.325 30.519 31.823 0.036 0.000 0.648 77 V HN 0.594 nan 8.190 nan 0.000 0.447 78 T N 0.517 115.091 114.554 0.033 0.000 2.720 78 T HA -0.179 4.165 4.350 -0.009 0.000 0.268 78 T C 2.053 176.778 174.700 0.041 0.000 1.037 78 T CA 1.706 63.824 62.100 0.031 0.000 1.144 78 T CB -0.450 68.437 68.868 0.032 0.000 0.864 78 T HN 0.571 nan 8.240 nan 0.000 0.444 79 A N 1.141 123.997 122.820 0.059 0.000 1.933 79 A HA -0.111 4.204 4.320 -0.009 0.000 0.218 79 A C 2.540 180.177 177.584 0.088 0.000 1.175 79 A CA 1.969 54.062 52.037 0.094 0.000 0.628 79 A CB -1.133 17.938 19.000 0.119 0.000 0.814 79 A HN 0.475 nan 8.150 nan 0.000 0.444 80 T N 0.521 115.102 114.554 0.045 0.000 2.821 80 T HA -0.050 4.294 4.350 -0.009 0.000 0.267 80 T C 1.754 176.464 174.700 0.017 0.000 1.046 80 T CA 1.356 63.472 62.100 0.026 0.000 1.139 80 T CB -0.347 68.516 68.868 -0.009 0.000 0.871 80 T HN 0.389 nan 8.240 nan 0.000 0.454 81 L N 0.686 121.913 121.223 0.007 0.000 2.141 81 L HA -0.067 4.267 4.340 -0.009 0.000 0.209 81 L C 2.637 179.479 176.870 -0.047 0.000 1.094 81 L CA 1.316 56.147 54.840 -0.016 0.000 0.763 81 L CB -0.578 41.474 42.059 -0.012 0.000 0.908 81 L HN 0.350 nan 8.230 nan 0.000 0.437 82 E N -0.495 119.685 120.200 -0.033 0.000 2.107 82 E HA -0.193 4.151 4.350 -0.009 0.000 0.191 82 E C 2.260 178.734 176.600 -0.210 0.000 0.982 82 E CA 0.618 56.949 56.400 -0.116 0.000 0.809 82 E CB 0.020 29.730 29.700 0.016 0.000 0.756 82 E HN 0.454 nan 8.360 nan 0.000 0.459 83 Q N 0.474 120.264 119.800 -0.016 0.000 2.079 83 Q HA -0.104 4.230 4.340 -0.009 0.000 0.200 83 Q C 2.325 178.298 176.000 -0.046 0.000 0.974 83 Q CA 0.971 56.797 55.803 0.039 0.000 0.840 83 Q CB -0.102 28.730 28.738 0.158 0.000 0.898 83 Q HN 0.396 nan 8.270 nan 0.000 0.430 84 I N 0.869 121.412 120.570 -0.046 0.000 2.226 84 I HA -0.274 3.890 4.170 -0.009 0.000 0.245 84 I C 2.068 178.120 176.117 -0.108 0.000 1.100 84 I CA 1.424 62.690 61.300 -0.057 0.000 1.374 84 I CB -0.261 37.713 38.000 -0.042 0.000 1.057 84 I HN 0.174 nan 8.210 nan 0.000 0.413 85 D N 0.110 120.419 120.400 -0.152 0.000 2.144 85 D HA -0.244 4.390 4.640 -0.009 0.000 0.199 85 D C 2.322 178.476 176.300 -0.244 0.000 0.984 85 D CA 1.224 55.111 54.000 -0.188 0.000 0.834 85 D CB -0.084 40.588 40.800 -0.214 0.000 0.955 85 D HN 0.401 nan 8.370 nan 0.000 0.465 86 C N -0.798 118.298 119.300 -0.339 0.000 2.429 86 C HA -0.087 4.367 4.460 -0.009 0.000 0.277 86 C C 2.741 177.601 174.990 -0.217 0.000 1.262 86 C CA 0.929 59.749 59.018 -0.330 0.000 1.733 86 C CB -1.112 26.425 27.740 -0.337 0.000 2.010 86 C HN 0.269 nan 8.230 nan 0.000 0.483 87 V N 1.634 121.435 119.914 -0.188 0.000 2.343 87 V HA -0.152 3.963 4.120 -0.009 0.000 0.247 87 V C 2.776 178.760 176.094 -0.183 0.000 1.051 87 V CA 2.316 64.482 62.300 -0.224 0.000 1.036 87 V CB -0.940 30.807 31.823 -0.126 0.000 0.654 87 V HN 0.527 nan 8.190 nan 0.000 0.451 88 R N 0.939 121.358 120.500 -0.135 0.000 2.081 88 R HA -0.132 4.202 4.340 -0.009 0.000 0.235 88 R C 2.290 178.520 176.300 -0.116 0.000 1.131 88 R CA 1.725 57.760 56.100 -0.108 0.000 0.960 88 R CB -0.639 29.604 30.300 -0.094 0.000 0.856 88 R HN 0.455 nan 8.270 nan 0.000 0.436 89 R N -0.185 120.232 120.500 -0.138 0.000 2.081 89 R HA -0.033 4.301 4.340 -0.009 0.000 0.235 89 R C 2.397 178.617 176.300 -0.134 0.000 1.131 89 R CA 1.665 57.685 56.100 -0.133 0.000 0.960 89 R CB -0.469 29.747 30.300 -0.141 0.000 0.856 89 R HN 0.230 nan 8.270 nan 0.000 0.436 90 L N 0.352 121.490 121.223 -0.141 0.000 2.046 90 L HA -0.186 4.149 4.340 -0.009 0.000 0.208 90 L C 2.343 179.187 176.870 -0.043 0.000 1.077 90 L CA 1.278 56.062 54.840 -0.093 0.000 0.747 90 L CB -0.350 41.577 42.059 -0.221 0.000 0.896 90 L HN 0.186 nan 8.230 nan 0.000 0.432 91 I N -0.260 120.260 120.570 -0.084 0.000 2.226 91 I HA -0.293 3.872 4.170 -0.009 0.000 0.245 91 I C 2.028 178.120 176.117 -0.041 0.000 1.100 91 I CA 1.203 62.485 61.300 -0.030 0.000 1.374 91 I CB -0.392 37.591 38.000 -0.028 0.000 1.057 91 I HN 0.262 nan 8.210 nan 0.000 0.413 92 D N 0.721 121.073 120.400 -0.079 0.000 2.178 92 D HA -0.128 4.506 4.640 -0.009 0.000 0.202 92 D C 2.305 178.520 176.300 -0.142 0.000 0.974 92 D CA 1.086 55.032 54.000 -0.090 0.000 0.841 92 D CB -0.171 40.575 40.800 -0.091 0.000 0.953 92 D HN 0.293 nan 8.370 nan 0.000 0.478 93 R N -0.445 119.911 120.500 -0.239 0.000 2.193 93 R HA 0.014 4.349 4.340 -0.009 0.000 0.213 93 R C 0.422 176.338 176.300 -0.640 0.000 1.055 93 R CA 0.717 56.541 56.100 -0.461 0.000 0.995 93 R CB 0.204 30.123 30.300 -0.635 0.000 0.893 93 R HN 0.280 nan 8.270 nan 0.000 0.459 94 H N -0.169 118.881 119.070 -0.034 0.000 2.471 94 H HA 0.167 4.717 4.556 -0.009 0.000 0.234 94 H C -1.930 173.394 175.328 -0.006 0.000 1.388 94 H CA -1.867 54.170 56.048 -0.017 0.000 1.198 94 H CB 0.950 30.703 29.762 -0.015 0.000 1.714 94 H HN 0.087 nan 8.280 nan 0.000 0.536 95 P HA -0.102 nan 4.420 nan 0.000 0.222 95 P C 1.634 178.962 177.300 0.047 0.000 1.147 95 P CA 1.013 64.133 63.100 0.035 0.000 0.790 95 P CB 0.106 31.808 31.700 0.004 0.000 0.780 96 G N 0.008 108.842 108.800 0.057 0.000 2.511 96 G HA2 -0.147 3.807 3.960 -0.009 0.000 0.217 96 G HA3 -0.147 3.807 3.960 -0.009 0.000 0.217 96 G C 1.203 176.135 174.900 0.052 0.000 1.133 96 G CA 0.451 45.579 45.100 0.047 0.000 0.792 96 G HN 0.261 nan 8.290 nan 0.000 0.539 97 E N -0.931 119.314 120.200 0.075 0.000 2.399 97 E HA 0.321 4.665 4.350 -0.009 0.000 0.205 97 E C 0.540 177.192 176.600 0.086 0.000 0.906 97 E CA -0.013 56.428 56.400 0.068 0.000 0.998 97 E CB 0.479 30.211 29.700 0.053 0.000 1.002 97 E HN 0.263 nan 8.360 nan 0.000 0.501 98 L N 0.587 121.873 121.223 0.105 0.000 2.342 98 L HA 0.606 4.940 4.340 -0.009 0.000 0.271 98 L C -0.307 176.616 176.870 0.088 0.000 1.008 98 L CA -1.006 53.905 54.840 0.119 0.000 0.818 98 L CB 2.147 44.293 42.059 0.145 0.000 1.296 98 L HN -0.138 nan 8.230 nan 0.000 0.427 99 R N 1.735 122.289 120.500 0.089 0.000 2.538 99 R HA 0.675 5.010 4.340 -0.009 0.000 0.292 99 R C -0.893 175.443 176.300 0.060 0.000 1.008 99 R CA -0.501 55.635 56.100 0.061 0.000 0.896 99 R CB 1.911 32.243 30.300 0.052 0.000 1.187 99 R HN 0.784 nan 8.270 nan 0.000 0.440 100 A N 2.840 125.684 122.820 0.039 0.000 2.511 100 A HA 0.505 4.819 4.320 -0.009 0.000 0.242 100 A C -0.378 177.212 177.584 0.011 0.000 1.069 100 A CA 0.310 52.363 52.037 0.026 0.000 0.763 100 A CB 0.401 19.404 19.000 0.004 0.000 1.001 100 A HN 0.798 nan 8.150 nan 0.000 0.498 101 A N 2.296 125.111 122.820 -0.010 0.000 2.359 101 A HA 0.631 4.945 4.320 -0.009 0.000 0.303 101 A C 0.135 177.683 177.584 -0.060 0.000 1.066 101 A CA -0.491 51.527 52.037 -0.032 0.000 0.730 101 A CB 0.791 19.761 19.000 -0.051 0.000 1.211 101 A HN 0.849 nan 8.150 nan 0.000 0.439 102 L N 1.360 122.556 121.223 -0.046 0.000 2.672 102 L HA 0.218 4.552 4.340 -0.009 0.000 0.236 102 L C 1.006 177.862 176.870 -0.024 0.000 1.092 102 L CA 0.819 55.623 54.840 -0.061 0.000 0.887 102 L CB 0.472 42.489 42.059 -0.071 0.000 1.168 102 L HN 0.861 nan 8.230 nan 0.000 0.502 103 T N -5.039 109.512 114.554 -0.005 0.000 2.865 103 T HA 0.612 4.956 4.350 -0.009 0.000 0.294 103 T C 0.811 175.520 174.700 0.014 0.000 1.119 103 T CA -0.051 62.063 62.100 0.023 0.000 1.007 103 T CB 2.323 71.213 68.868 0.037 0.000 1.225 103 T HN -0.099 nan 8.240 nan 0.000 0.515 104 A N 0.560 123.396 122.820 0.026 0.000 1.933 104 A HA 0.286 4.600 4.320 -0.009 0.000 0.218 104 A C 2.531 180.143 177.584 0.047 0.000 1.175 104 A CA 1.878 53.924 52.037 0.015 0.000 0.628 104 A CB -1.498 17.516 19.000 0.023 0.000 0.814 104 A HN 1.330 nan 8.150 nan 0.000 0.444 105 A N 0.066 122.919 122.820 0.055 0.000 1.933 105 A HA -0.182 4.133 4.320 -0.009 0.000 0.218 105 A C 1.742 179.369 177.584 0.072 0.000 1.175 105 A CA 1.871 53.949 52.037 0.068 0.000 0.628 105 A CB -0.540 18.493 19.000 0.055 0.000 0.814 105 A HN 0.448 nan 8.150 nan 0.000 0.444 106 D N -0.392 120.039 120.400 0.051 0.000 2.144 106 D HA -0.126 4.508 4.640 -0.009 0.000 0.199 106 D C 2.002 178.348 176.300 0.076 0.000 0.984 106 D CA 1.289 55.318 54.000 0.048 0.000 0.834 106 D CB -0.343 40.469 40.800 0.020 0.000 0.955 106 D HN 0.509 nan 8.370 nan 0.000 0.465 107 M N 0.355 120.001 119.600 0.077 0.000 2.117 107 M HA -0.128 4.347 4.480 -0.009 0.000 0.262 107 M C 1.948 178.466 176.300 0.364 0.000 1.065 107 M CA 1.143 56.530 55.300 0.145 0.000 1.114 107 M CB -0.053 32.523 32.600 -0.041 0.000 1.361 107 M HN -0.113 nan 8.290 nan 0.000 0.408 108 E N 0.410 120.801 120.200 0.319 0.000 2.106 108 E HA -0.098 4.247 4.350 -0.009 0.000 0.192 108 E C 2.140 178.833 176.600 0.155 0.000 0.984 108 E CA 1.370 57.962 56.400 0.319 0.000 0.806 108 E CB -0.298 29.550 29.700 0.247 0.000 0.750 108 E HN 0.496 nan 8.360 nan 0.000 0.458 109 A N 1.569 124.458 122.820 0.116 0.000 1.902 109 A HA -0.078 4.236 4.320 -0.009 0.000 0.217 109 A C 2.427 180.045 177.584 0.056 0.000 1.181 109 A CA 1.946 54.023 52.037 0.066 0.000 0.623 109 A CB -0.520 18.513 19.000 0.054 0.000 0.818 109 A HN 0.263 nan 8.150 nan 0.000 0.443 110 A N -0.275 122.597 122.820 0.086 0.000 1.877 110 A HA -0.166 4.149 4.320 -0.009 0.000 0.216 110 A C 2.247 179.853 177.584 0.037 0.000 1.186 110 A CA 1.778 53.859 52.037 0.074 0.000 0.620 110 A CB -0.500 18.566 19.000 0.110 0.000 0.822 110 A HN 0.552 nan 8.150 nan 0.000 0.443 111 R N -0.376 120.145 120.500 0.034 0.000 2.096 111 R HA -0.096 4.238 4.340 -0.009 0.000 0.235 111 R C 2.210 178.419 176.300 -0.152 0.000 1.127 111 R CA 1.427 57.436 56.100 -0.153 0.000 0.968 111 R CB -0.388 29.653 30.300 -0.432 0.000 0.861 111 R HN 0.439 nan 8.270 nan 0.000 0.440 112 A N 1.355 124.123 122.820 -0.086 0.000 1.972 112 A HA -0.173 4.141 4.320 -0.009 0.000 0.219 112 A C 1.629 179.177 177.584 -0.060 0.000 1.169 112 A CA 1.634 53.624 52.037 -0.079 0.000 0.635 112 A CB -0.328 18.649 19.000 -0.038 0.000 0.810 112 A HN 0.706 nan 8.150 nan 0.000 0.446 113 E N -1.658 118.520 120.200 -0.037 0.000 2.474 113 E HA 0.376 4.720 4.350 -0.009 0.000 0.195 113 E C 0.875 177.458 176.600 -0.028 0.000 1.039 113 E CA 0.295 56.680 56.400 -0.025 0.000 0.881 113 E CB -0.260 29.436 29.700 -0.006 0.000 0.970 113 E HN 0.712 nan 8.360 nan 0.000 0.486 114 G N 1.693 110.465 108.800 -0.046 0.000 2.160 114 G HA2 -0.300 3.655 3.960 -0.009 0.000 0.244 114 G HA3 -0.300 3.655 3.960 -0.009 0.000 0.244 114 G C -0.132 174.760 174.900 -0.013 0.000 1.022 114 G CA 0.136 45.210 45.100 -0.044 0.000 0.741 114 G HN 0.216 nan 8.290 nan 0.000 0.508 115 R N -0.930 119.573 120.500 0.005 0.000 2.778 115 R HA 0.616 4.950 4.340 -0.009 0.000 0.277 115 R C 0.395 176.729 176.300 0.057 0.000 0.977 115 R CA -1.096 55.024 56.100 0.034 0.000 0.950 115 R CB 1.371 31.696 30.300 0.042 0.000 1.165 115 R HN 0.214 nan 8.270 nan 0.000 0.474 116 I N 2.399 123.016 120.570 0.079 0.000 2.363 116 I HA 0.092 4.256 4.170 -0.009 0.000 0.292 116 I C 0.653 176.838 176.117 0.113 0.000 1.075 116 I CA -0.113 61.248 61.300 0.101 0.000 1.333 116 I CB 1.076 39.149 38.000 0.122 0.000 1.415 116 I HN 0.606 nan 8.210 nan 0.000 0.502 117 A N 5.368 128.250 122.820 0.103 0.000 2.524 117 A HA 0.271 4.586 4.320 -0.009 0.000 0.250 117 A C 0.257 177.856 177.584 0.025 0.000 1.078 117 A CA 0.095 52.170 52.037 0.063 0.000 0.761 117 A CB -0.023 19.009 19.000 0.053 0.000 1.012 117 A HN 0.677 nan 8.150 nan 0.000 0.500 118 S N 2.578 118.327 115.700 0.082 0.000 2.498 118 S HA 0.561 5.025 4.470 -0.009 0.000 0.324 118 S C -0.342 174.305 174.600 0.078 0.000 1.071 118 S CA -0.351 57.967 58.200 0.197 0.000 1.113 118 S CB 0.319 63.782 63.200 0.438 0.000 0.976 118 S HN 0.543 nan 8.310 nan 0.000 0.462 119 L N 2.568 123.735 121.223 -0.094 0.000 2.299 119 L HA 0.693 5.027 4.340 -0.009 0.000 0.268 119 L C -0.052 176.824 176.870 0.010 0.000 1.012 119 L CA -0.609 54.128 54.840 -0.173 0.000 0.816 119 L CB 0.816 42.498 42.059 -0.629 0.000 1.355 119 L HN 0.458 nan 8.230 nan 0.000 0.457 120 M N -0.326 119.285 119.600 0.018 0.000 2.457 120 M HA 0.660 5.134 4.480 -0.009 0.000 0.300 120 M C -0.604 175.622 176.300 -0.122 0.000 1.141 120 M CA -0.470 54.849 55.300 0.031 0.000 0.901 120 M CB 2.344 34.953 32.600 0.015 0.000 1.687 120 M HN 0.630 nan 8.290 nan 0.000 0.449 121 G N 1.218 109.806 108.800 -0.354 0.000 2.707 121 G HA2 0.749 4.703 3.960 -0.009 0.000 0.299 121 G HA3 0.749 4.703 3.960 -0.009 0.000 0.299 121 G C -1.324 173.338 174.900 -0.397 0.000 1.442 121 G CA -0.538 43.928 45.100 -1.056 0.000 1.009 121 G HN 0.866 nan 8.290 nan 0.000 0.515 122 A N 1.694 124.417 122.820 -0.162 0.000 2.354 122 A HA 0.695 5.009 4.320 -0.009 0.000 0.269 122 A C 0.176 177.881 177.584 0.202 0.000 1.109 122 A CA -0.459 51.602 52.037 0.040 0.000 0.800 122 A CB 0.850 19.872 19.000 0.038 0.000 1.045 122 A HN 0.662 nan 8.150 nan 0.000 0.489 123 E N 1.513 121.852 120.200 0.232 0.000 2.546 123 E HA 0.481 4.826 4.350 -0.009 0.000 0.227 123 E C -0.162 176.587 176.600 0.248 0.000 1.009 123 E CA 0.076 56.683 56.400 0.345 0.000 0.813 123 E CB 0.226 30.234 29.700 0.513 0.000 1.269 123 E HN 1.417 nan 8.360 nan 0.000 0.432 124 G N 1.304 110.215 108.800 0.185 0.000 2.957 124 G HA2 -0.057 3.897 3.960 -0.009 0.000 0.636 124 G HA3 -0.057 3.897 3.960 -0.009 0.000 0.636 124 G C 0.483 175.403 174.900 0.033 0.000 1.401 124 G CA -0.454 44.762 45.100 0.194 0.000 0.941 124 G HN 0.481 nan 8.290 nan 0.000 0.610 125 G N 1.461 110.348 108.800 0.145 0.000 2.498 125 G HA2 -0.087 3.867 3.960 -0.009 0.000 0.219 125 G HA3 -0.087 3.867 3.960 -0.009 0.000 0.219 125 G C 1.421 176.477 174.900 0.260 0.000 1.119 125 G CA 1.698 46.967 45.100 0.282 0.000 0.766 125 G HN 1.323 nan 8.290 nan 0.000 0.552 126 H N -0.106 119.015 119.070 0.085 0.000 2.518 126 H HA 0.072 4.623 4.556 -0.009 0.000 0.289 126 H C 2.000 177.390 175.328 0.103 0.000 1.051 126 H CA 1.143 57.239 56.048 0.081 0.000 1.280 126 H CB -0.576 29.189 29.762 0.005 0.000 1.380 126 H HN 0.242 nan 8.280 nan 0.000 0.566 127 S N 1.062 116.557 115.700 -0.341 0.000 2.507 127 S HA 0.004 4.469 4.470 -0.009 0.000 0.235 127 S C 2.017 176.619 174.600 0.004 0.000 0.988 127 S CA 0.931 59.014 58.200 -0.196 0.000 0.944 127 S CB -0.295 62.777 63.200 -0.213 0.000 0.762 127 S HN 0.721 nan 8.310 nan 0.000 0.526 128 I N -1.841 118.793 120.570 0.107 0.000 4.018 128 I HA 0.342 4.507 4.170 -0.009 0.000 0.337 128 I C 0.028 176.242 176.117 0.162 0.000 1.327 128 I CA -0.022 61.361 61.300 0.137 0.000 1.100 128 I CB 0.019 38.113 38.000 0.158 0.000 1.025 128 I HN -0.093 nan 8.210 nan 0.000 0.396 129 D N 3.466 123.975 120.400 0.182 0.000 2.686 129 D HA -0.279 4.356 4.640 -0.009 0.000 0.235 129 D C 0.117 176.521 176.300 0.174 0.000 1.160 129 D CA 1.056 55.155 54.000 0.164 0.000 0.645 129 D CB -1.278 39.583 40.800 0.102 0.000 1.039 129 D HN 0.698 nan 8.370 nan 0.000 0.423 130 N N -1.090 117.785 118.700 0.291 0.000 2.693 130 N HA -0.256 4.478 4.740 -0.009 0.000 0.249 130 N C -0.605 174.993 175.510 0.146 0.000 1.119 130 N CA 1.322 54.513 53.050 0.235 0.000 0.717 130 N CB -1.455 37.054 38.487 0.036 0.000 1.071 130 N HN 0.460 nan 8.380 nan 0.000 0.555 131 S N -0.062 115.745 115.700 0.178 0.000 2.530 131 S HA 0.529 4.993 4.470 -0.009 0.000 0.322 131 S C 1.191 175.862 174.600 0.118 0.000 1.085 131 S CA -0.814 57.465 58.200 0.132 0.000 1.096 131 S CB 0.772 64.021 63.200 0.081 0.000 0.988 131 S HN 0.239 nan 8.310 nan 0.000 0.466 132 L N 4.164 125.456 121.223 0.115 0.000 2.141 132 L HA -0.009 4.326 4.340 -0.009 0.000 0.209 132 L C 2.804 179.682 176.870 0.013 0.000 1.094 132 L CA 1.433 56.283 54.840 0.017 0.000 0.763 132 L CB -0.645 41.403 42.059 -0.018 0.000 0.908 132 L HN 0.806 nan 8.230 nan 0.000 0.437 133 A N -0.385 122.453 122.820 0.030 0.000 1.969 133 A HA -0.168 4.147 4.320 -0.009 0.000 0.218 133 A C 2.353 179.957 177.584 0.034 0.000 1.169 133 A CA 2.141 54.193 52.037 0.025 0.000 0.635 133 A CB -0.732 18.283 19.000 0.026 0.000 0.810 133 A HN 0.353 nan 8.150 nan 0.000 0.445 134 T N 0.035 114.615 114.554 0.044 0.000 2.821 134 T HA -0.093 4.251 4.350 -0.009 0.000 0.267 134 T C 1.816 176.548 174.700 0.054 0.000 1.046 134 T CA 1.363 63.493 62.100 0.049 0.000 1.139 134 T CB -0.313 68.591 68.868 0.059 0.000 0.871 134 T HN 0.359 nan 8.240 nan 0.000 0.454 135 L N 1.443 122.695 121.223 0.048 0.000 2.017 135 L HA -0.034 4.300 4.340 -0.009 0.000 0.208 135 L C 2.421 179.332 176.870 0.068 0.000 1.073 135 L CA 1.741 56.610 54.840 0.048 0.000 0.745 135 L CB -0.366 41.693 42.059 -0.000 0.000 0.894 135 L HN 0.047 nan 8.230 nan 0.000 0.432 136 R N -0.505 120.022 120.500 0.046 0.000 2.120 136 R HA -0.076 4.258 4.340 -0.009 0.000 0.234 136 R C 2.234 178.598 176.300 0.108 0.000 1.123 136 R CA 1.119 57.258 56.100 0.065 0.000 0.975 136 R CB -0.608 29.704 30.300 0.020 0.000 0.866 136 R HN 0.553 nan 8.270 nan 0.000 0.446 137 A N 1.326 124.191 122.820 0.074 0.000 1.898 137 A HA -0.093 4.221 4.320 -0.009 0.000 0.216 137 A C 2.170 179.794 177.584 0.067 0.000 1.181 137 A CA 0.978 53.053 52.037 0.063 0.000 0.620 137 A CB -0.437 18.588 19.000 0.042 0.000 0.819 137 A HN 0.154 nan 8.150 nan 0.000 0.442 138 L N -2.159 119.107 121.223 0.073 0.000 2.083 138 L HA -0.201 4.134 4.340 -0.009 0.000 0.209 138 L C 2.600 179.509 176.870 0.065 0.000 1.083 138 L CA 1.849 56.723 54.840 0.057 0.000 0.752 138 L CB -0.680 41.415 42.059 0.061 0.000 0.899 138 L HN 0.600 nan 8.230 nan 0.000 0.433 139 Y N 0.837 121.144 120.300 0.012 0.000 2.181 139 Y HA -0.257 4.288 4.550 -0.009 0.000 0.288 139 Y C 2.538 178.446 175.900 0.012 0.000 1.146 139 Y CA 1.365 59.474 58.100 0.015 0.000 1.164 139 Y CB -0.183 38.286 38.460 0.014 0.000 0.982 139 Y HN 0.103 nan 8.280 nan 0.000 0.515 140 A N 0.050 122.950 122.820 0.133 0.000 1.978 140 A HA -0.157 4.157 4.320 -0.009 0.000 0.220 140 A C 2.102 179.664 177.584 -0.038 0.000 1.170 140 A CA 1.756 53.828 52.037 0.059 0.000 0.636 140 A CB -1.056 17.992 19.000 0.081 0.000 0.810 140 A HN 0.557 nan 8.150 nan 0.000 0.448 141 L N -1.819 119.379 121.223 -0.041 0.000 2.554 141 L HA 0.170 4.504 4.340 -0.009 0.000 0.226 141 L C 1.693 178.507 176.870 -0.093 0.000 1.137 141 L CA 0.644 55.451 54.840 -0.054 0.000 0.863 141 L CB -0.002 42.037 42.059 -0.032 0.000 0.985 141 L HN 0.606 nan 8.230 nan 0.000 0.451 142 G N -0.830 107.870 108.800 -0.167 0.000 2.205 142 G HA2 -0.205 3.749 3.960 -0.009 0.000 0.180 142 G HA3 -0.205 3.749 3.960 -0.009 0.000 0.180 142 G C 0.171 174.963 174.900 -0.181 0.000 1.004 142 G CA -0.287 44.696 45.100 -0.194 0.000 0.670 142 G HN -0.002 nan 8.290 nan 0.000 0.496 143 V N 2.138 121.966 119.914 -0.142 0.000 2.529 143 V HA 0.330 4.445 4.120 -0.009 0.000 0.292 143 V C 1.410 177.472 176.094 -0.053 0.000 1.028 143 V CA 0.233 62.489 62.300 -0.074 0.000 1.074 143 V CB 1.270 33.084 31.823 -0.015 0.000 0.958 143 V HN 0.307 nan 8.190 nan 0.000 0.481 144 R N 3.550 124.066 120.500 0.026 0.000 2.437 144 R HA 0.226 4.560 4.340 -0.009 0.000 0.257 144 R C -0.500 175.974 176.300 0.289 0.000 0.927 144 R CA 0.137 56.339 56.100 0.169 0.000 1.078 144 R CB 0.576 31.005 30.300 0.216 0.000 1.161 144 R HN 0.827 nan 8.270 nan 0.000 0.529 145 Y N -2.266 118.122 120.300 0.148 0.000 2.592 145 Y HA 0.638 5.182 4.550 -0.010 0.000 0.334 145 Y C -1.471 174.485 175.900 0.093 0.000 1.136 145 Y CA -1.999 56.146 58.100 0.075 0.000 1.042 145 Y CB 1.107 39.539 38.460 -0.047 0.000 1.325 145 Y HN -0.153 nan 8.280 nan 0.000 0.457 146 M N 3.310 123.175 119.600 0.443 0.000 2.224 146 M HA 0.464 4.938 4.480 -0.009 0.000 0.281 146 M C -1.543 174.938 176.300 0.302 0.000 1.025 146 M CA -0.400 55.108 55.300 0.346 0.000 0.954 146 M CB 2.078 34.808 32.600 0.217 0.000 1.639 146 M HN 0.898 nan 8.290 nan 0.000 0.461 147 T N 5.473 120.222 114.554 0.325 0.000 2.834 147 T HA 0.200 4.544 4.350 -0.009 0.000 0.298 147 T C 1.580 176.386 174.700 0.177 0.000 0.966 147 T CA -0.321 61.902 62.100 0.205 0.000 1.141 147 T CB 0.501 69.527 68.868 0.262 0.000 0.905 147 T HN 0.680 nan 8.240 nan 0.000 0.535 148 L N 2.185 123.484 121.223 0.128 0.000 2.131 148 L HA 0.002 4.336 4.340 -0.009 0.000 0.210 148 L C 1.699 178.569 176.870 0.000 0.000 1.092 148 L CA 0.932 55.860 54.840 0.146 0.000 0.759 148 L CB -0.700 41.450 42.059 0.153 0.000 0.903 148 L HN 0.807 nan 8.230 nan 0.000 0.435 149 T N -5.801 108.767 114.554 0.024 0.000 2.841 149 T HA 0.306 4.651 4.350 -0.009 0.000 0.296 149 T C -0.328 174.417 174.700 0.075 0.000 1.166 149 T CA -0.818 61.285 62.100 0.005 0.000 1.007 149 T CB 2.732 71.561 68.868 -0.065 0.000 1.253 149 T HN 0.075 nan 8.240 nan 0.000 0.511 150 H N 0.205 119.244 119.070 -0.051 0.000 3.664 150 H HA 0.418 4.968 4.556 -0.009 0.000 0.191 150 H C 0.711 175.984 175.328 -0.093 0.000 1.583 150 H CA -0.491 55.412 56.048 -0.241 0.000 1.543 150 H CB 0.845 30.562 29.762 -0.074 0.000 0.687 150 H HN 0.550 nan 8.280 nan 0.000 0.729 151 N N 0.742 119.135 118.700 -0.511 0.000 2.459 151 N HA -0.030 4.705 4.740 -0.009 0.000 0.181 151 N C -0.723 174.762 175.510 -0.041 0.000 1.046 151 N CA 0.795 53.731 53.050 -0.190 0.000 0.904 151 N CB 0.053 38.457 38.487 -0.138 0.000 0.964 151 N HN 0.380 nan 8.380 nan 0.000 0.444 152 D N 0.046 120.422 120.400 -0.039 0.000 2.419 152 D HA 0.234 4.868 4.640 -0.009 0.000 0.234 152 D C -0.144 176.116 176.300 -0.067 0.000 1.014 152 D CA -0.563 53.414 54.000 -0.038 0.000 0.919 152 D CB 0.945 41.719 40.800 -0.043 0.000 1.366 152 D HN -0.127 nan 8.370 nan 0.000 0.490 153 N N 0.809 119.470 118.700 -0.065 0.000 2.415 153 N HA 0.094 4.829 4.740 -0.009 0.000 0.248 153 N C 0.148 175.574 175.510 -0.139 0.000 1.271 153 N CA 0.030 53.021 53.050 -0.098 0.000 0.913 153 N CB 0.440 38.885 38.487 -0.069 0.000 1.129 153 N HN 0.480 nan 8.380 nan 0.000 0.444 154 N N -1.369 117.189 118.700 -0.235 0.000 2.815 154 N HA 0.522 5.257 4.740 -0.009 0.000 0.315 154 N C 0.364 175.723 175.510 -0.251 0.000 1.320 154 N CA -0.758 52.124 53.050 -0.279 0.000 0.846 154 N CB 0.066 38.279 38.487 -0.457 0.000 1.344 154 N HN 0.321 nan 8.380 nan 0.000 0.593 155 A N -0.857 121.861 122.820 -0.171 0.000 2.070 155 A HA -0.064 4.250 4.320 -0.009 0.000 0.220 155 A C 0.642 178.303 177.584 0.129 0.000 1.159 155 A CA 1.222 53.267 52.037 0.014 0.000 0.656 155 A CB -0.894 18.185 19.000 0.132 0.000 0.800 155 A HN 0.799 nan 8.150 nan 0.000 0.453 156 W N -3.426 117.951 121.300 0.129 0.000 2.714 156 W HA 0.698 5.352 4.660 -0.010 0.000 0.353 156 W C -0.109 176.473 176.519 0.106 0.000 0.999 156 W CA 0.087 57.526 57.345 0.156 0.000 1.629 156 W CB -0.722 28.922 29.460 0.306 0.000 1.106 156 W HN 0.405 nan 8.180 nan 0.000 0.545 157 A N 1.356 124.084 122.820 -0.154 0.000 2.547 157 A HA 0.515 4.830 4.320 -0.009 0.000 0.297 157 A C -1.690 175.816 177.584 -0.129 0.000 1.056 157 A CA -0.403 51.570 52.037 -0.105 0.000 0.688 157 A CB 1.469 20.336 19.000 -0.222 0.000 1.282 157 A HN -0.060 nan 8.150 nan 0.000 0.400 158 D N 1.267 121.637 120.400 -0.049 0.000 2.198 158 D HA 0.495 5.130 4.640 -0.009 0.000 0.245 158 D C 0.102 176.377 176.300 -0.041 0.000 1.079 158 D CA 0.390 54.364 54.000 -0.043 0.000 0.854 158 D CB 1.869 42.660 40.800 -0.014 0.000 1.148 158 D HN 0.398 nan 8.370 nan 0.000 0.456 159 S N 0.788 116.463 115.700 -0.043 0.000 2.585 159 S HA 0.482 4.947 4.470 -0.009 0.000 0.277 159 S C 1.108 175.694 174.600 -0.022 0.000 1.241 159 S CA -0.442 57.743 58.200 -0.026 0.000 1.041 159 S CB 1.328 64.512 63.200 -0.027 0.000 0.987 159 S HN 0.422 nan 8.310 nan 0.000 0.512 160 A N 2.606 125.412 122.820 -0.022 0.000 2.067 160 A HA 0.048 4.363 4.320 -0.009 0.000 0.219 160 A C 1.659 179.212 177.584 -0.052 0.000 1.158 160 A CA 1.591 53.601 52.037 -0.045 0.000 0.661 160 A CB -0.874 18.085 19.000 -0.068 0.000 0.801 160 A HN 1.014 nan 8.150 nan 0.000 0.452 161 T N -2.734 111.805 114.554 -0.025 0.000 3.264 161 T HA 0.377 4.721 4.350 -0.009 0.000 0.257 161 T C -0.342 174.363 174.700 0.008 0.000 0.976 161 T CA -0.192 61.903 62.100 -0.007 0.000 0.908 161 T CB -0.008 68.885 68.868 0.042 0.000 1.082 161 T HN 0.224 nan 8.240 nan 0.000 0.567 162 D N 0.140 120.535 120.400 -0.008 0.000 2.610 162 D HA 0.329 4.964 4.640 -0.009 0.000 0.271 162 D C -0.676 175.617 176.300 -0.012 0.000 1.174 162 D CA -0.529 53.471 54.000 -0.000 0.000 0.949 162 D CB 2.109 42.905 40.800 -0.006 0.000 1.430 162 D HN -0.025 nan 8.370 nan 0.000 0.467 163 E N 0.379 120.575 120.200 -0.006 0.000 2.371 163 E HA 0.340 4.685 4.350 -0.009 0.000 0.257 163 E C -2.040 174.553 176.600 -0.011 0.000 1.134 163 E CA -1.463 54.931 56.400 -0.011 0.000 0.919 163 E CB -0.037 29.660 29.700 -0.004 0.000 1.025 163 E HN 0.192 nan 8.360 nan 0.000 0.438 164 P HA -0.002 nan 4.420 nan 0.000 0.265 164 P C 0.103 177.401 177.300 -0.003 0.000 1.193 164 P CA 0.416 63.512 63.100 -0.007 0.000 0.765 164 P CB 0.674 32.370 31.700 -0.006 0.000 0.823 165 G N 1.093 109.892 108.800 -0.001 0.000 2.446 165 G HA2 0.086 4.040 3.960 -0.009 0.000 0.202 165 G HA3 0.086 4.040 3.960 -0.009 0.000 0.202 165 G C 0.815 175.724 174.900 0.015 0.000 1.842 165 G CA 0.171 45.272 45.100 0.003 0.000 0.703 165 G HN 0.413 nan 8.290 nan 0.000 0.731 166 V N -1.425 118.504 119.914 0.024 0.000 3.649 166 V HA 0.526 4.640 4.120 -0.009 0.000 0.275 166 V C 1.550 177.667 176.094 0.040 0.000 1.281 166 V CA 0.831 63.157 62.300 0.043 0.000 1.143 166 V CB -0.240 31.627 31.823 0.074 0.000 0.892 166 V HN 1.715 nan 8.190 nan 0.000 0.441 167 G N -1.370 107.446 108.800 0.028 0.000 2.131 167 G HA2 0.249 4.204 3.960 -0.009 0.000 0.223 167 G HA3 0.249 4.204 3.960 -0.009 0.000 0.223 167 G C 0.936 175.853 174.900 0.029 0.000 0.990 167 G CA 0.257 45.371 45.100 0.024 0.000 0.671 167 G HN 1.935 nan 8.290 nan 0.000 0.521 168 G N -1.081 107.739 108.800 0.034 0.000 1.844 168 G HA2 0.132 4.086 3.960 -0.009 0.000 0.177 168 G HA3 0.132 4.086 3.960 -0.009 0.000 0.177 168 G C -0.338 174.602 174.900 0.067 0.000 1.010 168 G CA -0.213 44.911 45.100 0.040 0.000 1.257 168 G HN 1.082 nan 8.290 nan 0.000 0.428 169 L N 2.042 123.317 121.223 0.087 0.000 2.329 169 L HA 0.642 4.976 4.340 -0.009 0.000 0.279 169 L C 1.153 178.106 176.870 0.139 0.000 1.014 169 L CA -0.364 54.561 54.840 0.143 0.000 0.814 169 L CB 1.967 44.104 42.059 0.130 0.000 1.257 169 L HN 0.838 nan 8.230 nan 0.000 0.424 170 S N 1.565 117.386 115.700 0.203 0.000 2.671 170 S HA 0.433 4.898 4.470 -0.009 0.000 0.272 170 S C 1.141 175.834 174.600 0.155 0.000 1.174 170 S CA -0.027 58.281 58.200 0.180 0.000 1.004 170 S CB 1.399 64.745 63.200 0.242 0.000 1.077 170 S HN 0.680 nan 8.310 nan 0.000 0.553 171 A N 0.276 123.177 122.820 0.135 0.000 1.908 171 A HA 0.001 4.315 4.320 -0.009 0.000 0.218 171 A C 1.888 179.531 177.584 0.099 0.000 1.181 171 A CA 1.624 53.720 52.037 0.097 0.000 0.627 171 A CB -1.225 17.830 19.000 0.091 0.000 0.818 171 A HN 0.887 nan 8.150 nan 0.000 0.445 172 F N 1.130 121.086 119.950 0.010 0.000 2.234 172 F HA 0.045 4.567 4.527 -0.009 0.000 0.299 172 F C 2.265 177.973 175.800 -0.153 0.000 1.087 172 F CA 1.122 59.077 58.000 -0.075 0.000 1.340 172 F CB -0.609 38.352 39.000 -0.065 0.000 1.031 172 F HN 0.200 nan 8.300 nan 0.000 0.500 173 G N 0.301 109.139 108.800 0.065 0.000 2.418 173 G HA2 -0.245 3.709 3.960 -0.009 0.000 0.217 173 G HA3 -0.245 3.709 3.960 -0.009 0.000 0.217 173 G C 1.856 176.688 174.900 -0.113 0.000 1.158 173 G CA 0.636 45.786 45.100 0.084 0.000 0.771 173 G HN 0.313 nan 8.290 nan 0.000 0.545 174 R N -0.047 120.409 120.500 -0.073 0.000 2.115 174 R HA -0.006 4.329 4.340 -0.009 0.000 0.230 174 R C 2.411 178.596 176.300 -0.192 0.000 1.111 174 R CA 1.205 57.251 56.100 -0.091 0.000 0.976 174 R CB -0.172 30.104 30.300 -0.039 0.000 0.870 174 R HN 0.379 nan 8.270 nan 0.000 0.445 175 E N 0.694 120.716 120.200 -0.297 0.000 2.106 175 E HA -0.121 4.223 4.350 -0.009 0.000 0.192 175 E C 1.819 178.126 176.600 -0.489 0.000 0.984 175 E CA 0.936 57.114 56.400 -0.370 0.000 0.806 175 E CB 0.031 29.472 29.700 -0.432 0.000 0.750 175 E HN 0.010 nan 8.360 nan 0.000 0.458 176 V N -0.296 119.187 119.914 -0.718 0.000 2.295 176 V HA -0.248 3.866 4.120 -0.009 0.000 0.246 176 V C 2.326 178.211 176.094 -0.347 0.000 1.049 176 V CA 1.591 63.483 62.300 -0.680 0.000 1.024 176 V CB -0.404 30.795 31.823 -1.040 0.000 0.648 176 V HN 0.201 nan 8.190 nan 0.000 0.447 177 V N -0.249 119.518 119.914 -0.244 0.000 2.343 177 V HA -0.269 3.845 4.120 -0.009 0.000 0.247 177 V C 2.592 178.610 176.094 -0.126 0.000 1.051 177 V CA 2.075 64.298 62.300 -0.128 0.000 1.036 177 V CB -0.781 30.997 31.823 -0.074 0.000 0.654 177 V HN 0.468 nan 8.190 nan 0.000 0.451 178 R N -0.430 119.981 120.500 -0.148 0.000 2.081 178 R HA -0.150 4.185 4.340 -0.009 0.000 0.235 178 R C 2.365 178.587 176.300 -0.131 0.000 1.131 178 R CA 1.355 57.381 56.100 -0.123 0.000 0.960 178 R CB -0.267 29.960 30.300 -0.122 0.000 0.856 178 R HN 0.475 nan 8.270 nan 0.000 0.436 179 E N 0.433 120.531 120.200 -0.169 0.000 2.106 179 E HA -0.129 4.215 4.350 -0.009 0.000 0.192 179 E C 1.972 178.487 176.600 -0.143 0.000 0.984 179 E CA 1.158 57.463 56.400 -0.159 0.000 0.806 179 E CB -0.062 29.526 29.700 -0.188 0.000 0.750 179 E HN 0.367 nan 8.360 nan 0.000 0.458 180 M N 0.263 119.787 119.600 -0.127 0.000 2.159 180 M HA -0.155 4.320 4.480 -0.009 0.000 0.263 180 M C 1.869 178.119 176.300 -0.084 0.000 1.063 180 M CA 1.233 56.483 55.300 -0.083 0.000 1.110 180 M CB -0.385 32.190 32.600 -0.040 0.000 1.374 180 M HN 0.106 nan 8.290 nan 0.000 0.411 181 N N -0.185 118.467 118.700 -0.081 0.000 2.120 181 N HA -0.189 4.546 4.740 -0.009 0.000 0.188 181 N C 1.823 177.280 175.510 -0.087 0.000 1.024 181 N CA 1.000 54.010 53.050 -0.067 0.000 0.852 181 N CB -0.159 38.291 38.487 -0.060 0.000 1.003 181 N HN 0.288 nan 8.380 nan 0.000 0.424 182 R N 1.305 121.740 120.500 -0.109 0.000 2.092 182 R HA -0.079 4.256 4.340 -0.009 0.000 0.231 182 R C 1.555 177.746 176.300 -0.182 0.000 1.119 182 R CA 1.123 57.151 56.100 -0.120 0.000 0.970 182 R CB 0.150 30.384 30.300 -0.111 0.000 0.864 182 R HN 0.191 nan 8.270 nan 0.000 0.440 183 E N -0.760 119.283 120.200 -0.262 0.000 2.152 183 E HA -0.044 4.301 4.350 -0.009 0.000 0.192 183 E C 1.052 177.287 176.600 -0.608 0.000 0.983 183 E CA 1.243 57.324 56.400 -0.531 0.000 0.818 183 E CB 0.173 29.497 29.700 -0.626 0.000 0.758 183 E HN 0.639 nan 8.360 nan 0.000 0.467 184 G N 1.415 110.059 108.800 -0.261 0.000 2.135 184 G HA2 -0.253 3.702 3.960 -0.009 0.000 0.183 184 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.183 184 G C 0.093 175.077 174.900 0.139 0.000 1.004 184 G CA 0.316 45.389 45.100 -0.046 0.000 0.677 184 G HN 0.215 nan 8.290 nan 0.000 0.512 185 M N 1.369 121.026 119.600 0.095 0.000 2.144 185 M HA 0.615 5.089 4.480 -0.009 0.000 0.356 185 M C 0.507 176.892 176.300 0.141 0.000 1.217 185 M CA -0.673 54.763 55.300 0.227 0.000 1.087 185 M CB 0.511 33.250 32.600 0.232 0.000 1.609 185 M HN 0.135 nan 8.290 nan 0.000 0.467 186 L N 5.176 126.501 121.223 0.170 0.000 2.455 186 L HA 0.161 4.495 4.340 -0.009 0.000 0.272 186 L C -0.416 176.494 176.870 0.068 0.000 1.174 186 L CA -0.556 54.341 54.840 0.094 0.000 0.869 186 L CB 0.689 42.793 42.059 0.074 0.000 1.130 186 L HN 0.426 nan 8.230 nan 0.000 0.474 187 V N 2.623 122.534 119.914 -0.006 0.000 2.427 187 V HA 0.048 4.163 4.120 -0.009 0.000 0.268 187 V C 0.034 176.045 176.094 -0.139 0.000 1.046 187 V CA -0.164 62.115 62.300 -0.036 0.000 0.970 187 V CB 1.175 32.965 31.823 -0.055 0.000 1.001 187 V HN 0.634 nan 8.190 nan 0.000 0.476 188 D N 4.623 124.946 120.400 -0.128 0.000 2.280 188 D HA 0.339 4.974 4.640 -0.009 0.000 0.236 188 D C 0.403 176.536 176.300 -0.279 0.000 1.082 188 D CA -0.295 53.538 54.000 -0.277 0.000 0.834 188 D CB 1.519 42.151 40.800 -0.280 0.000 1.100 188 D HN 0.408 nan 8.370 nan 0.000 0.486 189 L N 2.078 122.962 121.223 -0.566 0.000 2.700 189 L HA 0.215 4.549 4.340 -0.009 0.000 0.234 189 L C 0.824 177.523 176.870 -0.286 0.000 1.156 189 L CA -0.265 54.241 54.840 -0.557 0.000 0.946 189 L CB 0.044 41.516 42.059 -0.979 0.000 1.216 189 L HN 0.199 nan 8.230 nan 0.000 0.493 190 S N -0.786 114.807 115.700 -0.178 0.000 2.584 190 S HA 0.103 4.567 4.470 -0.009 0.000 0.270 190 S C 0.925 175.506 174.600 -0.032 0.000 1.346 190 S CA -0.215 57.925 58.200 -0.101 0.000 1.018 190 S CB 0.302 63.305 63.200 -0.328 0.000 0.899 190 S HN 0.453 nan 8.310 nan 0.000 0.542 191 H N -2.635 116.324 119.070 -0.186 0.000 4.807 191 H HA -0.190 4.360 4.556 -0.009 0.000 0.103 191 H C 0.503 175.772 175.328 -0.097 0.000 0.622 191 H CA 1.438 57.393 56.048 -0.154 0.000 1.203 191 H CB -2.021 27.669 29.762 -0.120 0.000 0.637 191 H HN 0.573 nan 8.280 nan 0.000 0.601 192 V N -0.109 119.829 119.914 0.041 0.000 3.003 192 V HA 0.763 4.877 4.120 -0.009 0.000 0.305 192 V C 1.034 177.132 176.094 0.006 0.000 1.078 192 V CA -0.026 62.284 62.300 0.016 0.000 1.083 192 V CB 1.482 33.308 31.823 0.005 0.000 1.039 192 V HN 0.467 nan 8.190 nan 0.000 0.481 193 A N 2.859 125.678 122.820 -0.002 0.000 2.406 193 A HA 0.662 4.976 4.320 -0.009 0.000 0.243 193 A C 1.647 179.238 177.584 0.013 0.000 1.082 193 A CA 0.169 52.203 52.037 -0.006 0.000 0.786 193 A CB 0.156 19.150 19.000 -0.010 0.000 1.029 193 A HN 2.038 nan 8.150 nan 0.000 0.495 194 A N 0.781 123.605 122.820 0.008 0.000 1.940 194 A HA -0.121 4.194 4.320 -0.009 0.000 0.219 194 A C 2.222 179.820 177.584 0.025 0.000 1.176 194 A CA 2.681 54.731 52.037 0.022 0.000 0.631 194 A CB -1.506 17.497 19.000 0.004 0.000 0.814 194 A HN 1.378 nan 8.150 nan 0.000 0.446 195 T N -2.816 111.746 114.554 0.015 0.000 2.746 195 T HA -0.155 4.189 4.350 -0.009 0.000 0.267 195 T C 1.804 176.519 174.700 0.025 0.000 1.039 195 T CA 2.052 64.162 62.100 0.017 0.000 1.142 195 T CB -1.155 67.720 68.868 0.013 0.000 0.866 195 T HN 0.360 nan 8.240 nan 0.000 0.444 196 T N 2.171 116.740 114.554 0.025 0.000 2.788 196 T HA 0.056 4.400 4.350 -0.009 0.000 0.268 196 T C 2.050 176.767 174.700 0.028 0.000 1.044 196 T CA 1.456 63.575 62.100 0.031 0.000 1.139 196 T CB -0.461 68.421 68.868 0.023 0.000 0.867 196 T HN 0.357 nan 8.240 nan 0.000 0.454 197 M N 0.678 120.300 119.600 0.037 0.000 2.080 197 M HA -0.098 4.377 4.480 -0.009 0.000 0.260 197 M C 2.562 178.889 176.300 0.045 0.000 1.068 197 M CA 1.729 57.061 55.300 0.053 0.000 1.109 197 M CB -0.400 32.284 32.600 0.139 0.000 1.342 197 M HN 0.120 nan 8.290 nan 0.000 0.405 198 R N 0.160 120.685 120.500 0.041 0.000 2.075 198 R HA -0.117 4.217 4.340 -0.009 0.000 0.232 198 R C 1.715 178.027 176.300 0.020 0.000 1.126 198 R CA 1.318 57.436 56.100 0.030 0.000 0.963 198 R CB -0.495 29.819 30.300 0.024 0.000 0.858 198 R HN 0.356 nan 8.270 nan 0.000 0.435 199 D N 0.793 121.206 120.400 0.023 0.000 2.117 199 D HA -0.099 4.536 4.640 -0.009 0.000 0.197 199 D C 1.825 178.134 176.300 0.015 0.000 0.987 199 D CA 1.485 55.498 54.000 0.022 0.000 0.829 199 D CB -0.214 40.606 40.800 0.035 0.000 0.961 199 D HN 0.237 nan 8.370 nan 0.000 0.460 200 A N 0.350 123.177 122.820 0.012 0.000 1.930 200 A HA -0.083 4.232 4.320 -0.009 0.000 0.217 200 A C 2.314 179.889 177.584 -0.015 0.000 1.175 200 A CA 0.802 52.836 52.037 -0.005 0.000 0.627 200 A CB -0.705 18.281 19.000 -0.024 0.000 0.815 200 A HN 0.207 nan 8.150 nan 0.000 0.443 201 L N -0.563 120.656 121.223 -0.007 0.000 2.141 201 L HA -0.153 4.181 4.340 -0.009 0.000 0.209 201 L C 1.869 178.735 176.870 -0.006 0.000 1.094 201 L CA 1.119 55.956 54.840 -0.005 0.000 0.763 201 L CB -0.443 41.623 42.059 0.012 0.000 0.908 201 L HN 0.282 nan 8.230 nan 0.000 0.437 202 D N -0.842 119.556 120.400 -0.002 0.000 2.144 202 D HA -0.125 4.509 4.640 -0.009 0.000 0.200 202 D C 2.168 178.463 176.300 -0.009 0.000 0.978 202 D CA 1.511 55.508 54.000 -0.004 0.000 0.833 202 D CB -0.048 40.753 40.800 0.001 0.000 0.961 202 D HN 0.225 nan 8.370 nan 0.000 0.470 203 T N -0.372 114.175 114.554 -0.012 0.000 2.894 203 T HA -0.029 4.316 4.350 -0.009 0.000 0.258 203 T C 1.177 175.861 174.700 -0.027 0.000 1.043 203 T CA 0.266 62.354 62.100 -0.020 0.000 1.141 203 T CB -0.056 68.798 68.868 -0.023 0.000 0.873 203 T HN -0.034 nan 8.240 nan 0.000 0.449 204 S N 2.089 117.773 115.700 -0.027 0.000 2.537 204 S HA 0.091 4.556 4.470 -0.009 0.000 0.286 204 S C 1.301 175.886 174.600 -0.024 0.000 1.299 204 S CA -0.070 58.112 58.200 -0.030 0.000 1.067 204 S CB 0.505 63.686 63.200 -0.033 0.000 0.864 204 S HN 0.554 nan 8.310 nan 0.000 0.494 205 T N 1.951 116.489 114.554 -0.026 0.000 3.105 205 T HA 0.592 4.936 4.350 -0.009 0.000 0.253 205 T C 0.196 174.888 174.700 -0.013 0.000 1.047 205 T CA 0.012 62.100 62.100 -0.019 0.000 0.944 205 T CB 0.112 68.966 68.868 -0.022 0.000 1.016 205 T HN 0.656 nan 8.240 nan 0.000 0.544 206 A N 1.557 124.369 122.820 -0.014 0.000 2.423 206 A HA 0.816 5.131 4.320 -0.009 0.000 0.304 206 A C -3.092 174.490 177.584 -0.003 0.000 1.104 206 A CA -2.354 49.680 52.037 -0.005 0.000 0.757 206 A CB 1.062 20.059 19.000 -0.005 0.000 1.313 206 A HN 0.086 nan 8.150 nan 0.000 0.423 207 P HA 0.245 nan 4.420 nan 0.000 0.265 207 P C -0.092 177.203 177.300 -0.007 0.000 1.193 207 P CA 0.172 63.281 63.100 0.016 0.000 0.765 207 P CB 0.613 32.337 31.700 0.039 0.000 0.823 208 V N 2.502 122.400 119.914 -0.025 0.000 3.093 208 V HA 0.755 4.869 4.120 -0.009 0.000 0.320 208 V C 0.021 176.054 176.094 -0.102 0.000 1.093 208 V CA -0.797 61.449 62.300 -0.090 0.000 1.016 208 V CB 1.497 33.232 31.823 -0.146 0.000 1.096 208 V HN 0.508 nan 8.190 nan 0.000 0.452 209 I N -1.811 118.626 120.570 -0.221 0.000 3.174 209 I HA 0.731 4.895 4.170 -0.009 0.000 0.313 209 I C -1.634 174.238 176.117 -0.408 0.000 1.155 209 I CA -1.015 60.170 61.300 -0.192 0.000 0.977 209 I CB 2.622 40.486 38.000 -0.228 0.000 1.248 209 I HN 0.548 nan 8.210 nan 0.000 0.453 210 F N 1.660 121.516 119.950 -0.158 0.000 2.513 210 F HA 0.295 4.816 4.527 -0.010 0.000 0.358 210 F C 1.318 177.006 175.800 -0.186 0.000 1.118 210 F CA -0.472 57.429 58.000 -0.166 0.000 1.037 210 F CB 2.042 40.969 39.000 -0.123 0.000 1.276 210 F HN 0.652 nan 8.300 nan 0.000 0.446 211 S N 0.830 116.443 115.700 -0.145 0.000 2.423 211 S HA -0.140 4.324 4.470 -0.009 0.000 0.231 211 S C 0.465 175.148 174.600 0.138 0.000 1.014 211 S CA 1.253 59.379 58.200 -0.124 0.000 0.965 211 S CB -0.446 62.564 63.200 -0.317 0.000 0.785 211 S HN 0.689 nan 8.310 nan 0.000 0.495 212 H N -1.133 117.876 119.070 -0.102 0.000 2.888 212 H HA 0.675 5.225 4.556 -0.009 0.000 0.280 212 H C -1.536 173.739 175.328 -0.089 0.000 1.431 212 H CA -0.739 55.251 56.048 -0.098 0.000 1.573 212 H CB -0.357 29.327 29.762 -0.130 0.000 1.924 212 H HN 0.093 nan 8.280 nan 0.000 0.645 213 S N 1.051 116.702 115.700 -0.082 0.000 2.541 213 S HA 0.672 5.136 4.470 -0.009 0.000 0.271 213 S C -0.325 174.203 174.600 -0.119 0.000 1.133 213 S CA -0.509 57.597 58.200 -0.158 0.000 0.876 213 S CB 2.577 65.693 63.200 -0.139 0.000 1.105 213 S HN 0.564 nan 8.310 nan 0.000 0.470 214 S N 0.757 116.375 115.700 -0.137 0.000 2.788 214 S HA 0.633 5.097 4.470 -0.009 0.000 0.291 214 S C -0.243 174.374 174.600 0.027 0.000 1.061 214 S CA -0.659 57.500 58.200 -0.068 0.000 0.923 214 S CB 1.166 64.204 63.200 -0.269 0.000 1.339 214 S HN 0.641 nan 8.310 nan 0.000 0.591 215 S N 0.218 116.111 115.700 0.321 0.000 2.438 215 S HA 0.305 4.770 4.470 -0.009 0.000 0.293 215 S C 0.855 175.539 174.600 0.140 0.000 1.141 215 S CA -0.571 57.760 58.200 0.218 0.000 1.080 215 S CB 0.492 63.840 63.200 0.247 0.000 0.978 215 S HN 0.616 nan 8.310 nan 0.000 0.479 216 R N 3.622 124.145 120.500 0.039 0.000 2.148 216 R HA 0.014 4.349 4.340 -0.009 0.000 0.223 216 R C 2.096 178.386 176.300 -0.017 0.000 1.088 216 R CA 1.338 57.447 56.100 0.015 0.000 0.985 216 R CB -0.443 29.846 30.300 -0.017 0.000 0.880 216 R HN 0.777 nan 8.270 nan 0.000 0.451 217 A N 0.025 122.815 122.820 -0.050 0.000 1.930 217 A HA -0.075 4.239 4.320 -0.009 0.000 0.217 217 A C 2.092 179.527 177.584 -0.249 0.000 1.175 217 A CA 1.284 53.229 52.037 -0.154 0.000 0.627 217 A CB -0.208 18.661 19.000 -0.218 0.000 0.815 217 A HN 0.202 nan 8.150 nan 0.000 0.443 218 V N -2.022 117.724 119.914 -0.279 0.000 2.488 218 V HA -0.074 4.040 4.120 -0.009 0.000 0.246 218 V C 0.704 176.705 176.094 -0.155 0.000 1.046 218 V CA 0.984 63.081 62.300 -0.338 0.000 1.053 218 V CB -0.313 31.111 31.823 -0.666 0.000 0.679 218 V HN 0.544 nan 8.190 nan 0.000 0.458 219 C N 0.842 120.145 119.300 0.004 0.000 2.571 219 C HA 0.348 4.802 4.460 -0.009 0.000 0.343 219 C C -0.303 174.752 174.990 0.107 0.000 1.082 219 C CA -1.218 57.867 59.018 0.112 0.000 1.339 219 C CB 0.363 28.261 27.740 0.264 0.000 1.893 219 C HN 0.459 nan 8.230 nan 0.000 0.445 220 D N 3.189 123.628 120.400 0.066 0.000 2.367 220 D HA 0.134 4.768 4.640 -0.009 0.000 0.255 220 D C 0.033 176.387 176.300 0.090 0.000 1.300 220 D CA 1.152 55.180 54.000 0.047 0.000 0.959 220 D CB 0.042 40.848 40.800 0.010 0.000 1.064 220 D HN 0.692 nan 8.370 nan 0.000 0.509 221 H N 4.199 123.251 119.070 -0.030 0.000 2.974 221 H HA 0.222 4.772 4.556 -0.009 0.000 0.366 221 H C -2.257 172.990 175.328 -0.135 0.000 1.155 221 H CA -1.520 54.493 56.048 -0.059 0.000 1.186 221 H CB 2.531 32.274 29.762 -0.032 0.000 1.799 221 H HN 0.135 nan 8.280 nan 0.000 0.541 222 P HA -0.120 nan 4.420 nan 0.000 0.221 222 P C 1.187 178.422 177.300 -0.109 0.000 1.145 222 P CA 0.734 63.734 63.100 -0.167 0.000 0.795 222 P CB 0.414 31.977 31.700 -0.229 0.000 0.775 223 R N -0.798 119.679 120.500 -0.038 0.000 2.276 223 R HA 0.112 4.446 4.340 -0.009 0.000 0.203 223 R C 0.664 176.711 176.300 -0.422 0.000 1.017 223 R CA 0.309 56.136 56.100 -0.455 0.000 1.010 223 R CB -0.484 29.058 30.300 -1.263 0.000 0.900 223 R HN 0.310 nan 8.270 nan 0.000 0.469 224 N N 0.382 118.936 118.700 -0.245 0.000 2.458 224 N HA 0.272 5.006 4.740 -0.009 0.000 0.271 224 N C 0.005 175.426 175.510 -0.148 0.000 1.210 224 N CA -0.432 52.510 53.050 -0.180 0.000 0.978 224 N CB 1.153 39.599 38.487 -0.068 0.000 1.206 224 N HN -0.110 nan 8.380 nan 0.000 0.536 225 I N 1.528 121.987 120.570 -0.185 0.000 2.365 225 I HA 0.290 4.455 4.170 -0.009 0.000 0.291 225 I C -2.128 173.913 176.117 -0.128 0.000 1.004 225 I CA -1.864 59.292 61.300 -0.239 0.000 1.311 225 I CB 1.304 38.983 38.000 -0.536 0.000 1.401 225 I HN 0.159 nan 8.210 nan 0.000 0.491 226 P HA 0.103 nan 4.420 nan 0.000 0.275 226 P C -0.136 177.144 177.300 -0.033 0.000 1.228 226 P CA -0.210 62.866 63.100 -0.039 0.000 0.786 226 P CB 0.763 32.447 31.700 -0.026 0.000 0.927 227 D N 1.054 121.459 120.400 0.007 0.000 2.149 227 D HA -0.194 4.440 4.640 -0.009 0.000 0.198 227 D C 1.439 177.729 176.300 -0.017 0.000 0.990 227 D CA 1.388 55.397 54.000 0.015 0.000 0.839 227 D CB -0.448 40.391 40.800 0.064 0.000 0.948 227 D HN 0.566 nan 8.370 nan 0.000 0.460 228 D N 0.424 120.817 120.400 -0.011 0.000 2.218 228 D HA -0.120 4.515 4.640 -0.009 0.000 0.204 228 D C 1.960 178.251 176.300 -0.015 0.000 0.976 228 D CA 0.652 54.644 54.000 -0.013 0.000 0.853 228 D CB -0.281 40.515 40.800 -0.006 0.000 0.939 228 D HN 0.137 nan 8.370 nan 0.000 0.481 229 V N 0.997 120.901 119.914 -0.017 0.000 2.407 229 V HA -0.124 3.990 4.120 -0.009 0.000 0.245 229 V C 2.827 178.905 176.094 -0.027 0.000 1.041 229 V CA 0.679 62.980 62.300 0.002 0.000 1.040 229 V CB -0.404 31.435 31.823 0.026 0.000 0.671 229 V HN 0.165 nan 8.190 nan 0.000 0.455 230 L N -0.102 121.073 121.223 -0.080 0.000 2.083 230 L HA -0.205 4.129 4.340 -0.009 0.000 0.209 230 L C 2.540 179.361 176.870 -0.081 0.000 1.083 230 L CA 1.664 56.444 54.840 -0.100 0.000 0.752 230 L CB -0.618 41.374 42.059 -0.112 0.000 0.899 230 L HN 0.412 nan 8.230 nan 0.000 0.433 231 E N -0.077 120.082 120.200 -0.068 0.000 2.204 231 E HA -0.196 4.148 4.350 -0.009 0.000 0.195 231 E C 2.130 178.683 176.600 -0.077 0.000 0.990 231 E CA 0.750 57.108 56.400 -0.070 0.000 0.821 231 E CB -0.020 29.650 29.700 -0.050 0.000 0.750 231 E HN 0.463 nan 8.360 nan 0.000 0.477 232 R N 0.262 120.727 120.500 -0.059 0.000 2.275 232 R HA 0.060 4.395 4.340 -0.009 0.000 0.199 232 R C 2.171 178.416 176.300 -0.092 0.000 0.989 232 R CA 0.145 56.211 56.100 -0.056 0.000 1.016 232 R CB 0.010 30.299 30.300 -0.018 0.000 0.918 232 R HN 0.183 nan 8.270 nan 0.000 0.473 233 L N 0.662 121.807 121.223 -0.130 0.000 2.083 233 L HA -0.197 4.137 4.340 -0.009 0.000 0.209 233 L C 2.552 179.102 176.870 -0.533 0.000 1.083 233 L CA 1.587 56.298 54.840 -0.215 0.000 0.752 233 L CB -0.549 41.418 42.059 -0.153 0.000 0.899 233 L HN 0.283 nan 8.230 nan 0.000 0.433 234 S N 0.129 115.444 115.700 -0.642 0.000 2.368 234 S HA -0.199 4.265 4.470 -0.009 0.000 0.225 234 S C 2.155 176.615 174.600 -0.233 0.000 1.030 234 S CA 0.957 58.757 58.200 -0.666 0.000 0.999 234 S CB -0.504 62.543 63.200 -0.255 0.000 0.844 234 S HN 0.365 nan 8.310 nan 0.000 0.459 235 A N 2.907 125.638 122.820 -0.148 0.000 1.898 235 A HA -0.086 4.228 4.320 -0.009 0.000 0.216 235 A C 2.247 179.804 177.584 -0.046 0.000 1.181 235 A CA 1.503 53.501 52.037 -0.066 0.000 0.620 235 A CB -1.009 17.961 19.000 -0.050 0.000 0.819 235 A HN 0.704 nan 8.150 nan 0.000 0.442 236 N N -0.535 118.127 118.700 -0.062 0.000 2.331 236 N HA -0.027 4.708 4.740 -0.009 0.000 0.180 236 N C 1.279 176.792 175.510 0.005 0.000 1.019 236 N CA 1.677 54.712 53.050 -0.026 0.000 0.881 236 N CB -0.100 38.375 38.487 -0.021 0.000 0.972 236 N HN 0.639 nan 8.380 nan 0.000 0.435 237 G N -0.436 108.370 108.800 0.011 0.000 2.176 237 G HA2 -0.209 3.746 3.960 -0.009 0.000 0.253 237 G HA3 -0.209 3.746 3.960 -0.009 0.000 0.253 237 G C 0.430 175.450 174.900 0.200 0.000 0.979 237 G CA 0.520 45.708 45.100 0.146 0.000 0.641 237 G HN 0.731 nan 8.290 nan 0.000 0.530 238 G N -0.319 108.562 108.800 0.136 0.000 2.494 238 G HA2 0.808 4.762 3.960 -0.009 0.000 0.270 238 G HA3 0.808 4.762 3.960 -0.009 0.000 0.270 238 G C 0.138 175.181 174.900 0.239 0.000 1.423 238 G CA 0.049 45.235 45.100 0.143 0.000 1.055 238 G HN 1.444 nan 8.290 nan 0.000 0.536 239 M N -2.221 117.486 119.600 0.178 0.000 2.465 239 M HA 0.701 5.176 4.480 -0.009 0.000 0.284 239 M C -1.194 175.234 176.300 0.213 0.000 1.212 239 M CA -1.077 54.335 55.300 0.188 0.000 0.910 239 M CB 2.335 35.003 32.600 0.114 0.000 1.725 239 M HN 0.693 nan 8.290 nan 0.000 0.477 240 A N 4.066 126.990 122.820 0.173 0.000 2.258 240 A HA 0.784 5.099 4.320 -0.009 0.000 0.316 240 A C -0.675 176.963 177.584 0.090 0.000 1.279 240 A CA -0.732 51.383 52.037 0.129 0.000 0.876 240 A CB 0.570 19.521 19.000 -0.081 0.000 1.170 240 A HN 0.971 nan 8.150 nan 0.000 0.520 241 M N 3.830 123.484 119.600 0.089 0.000 2.069 241 M HA 0.199 4.674 4.480 -0.009 0.000 0.349 241 M C 0.044 176.371 176.300 0.045 0.000 1.194 241 M CA -0.471 54.865 55.300 0.061 0.000 1.081 241 M CB 1.150 33.770 32.600 0.034 0.000 1.500 241 M HN 0.465 nan 8.290 nan 0.000 0.438 242 V N 3.560 123.511 119.914 0.062 0.000 2.694 242 V HA 0.031 4.146 4.120 -0.009 0.000 0.306 242 V C 0.369 176.469 176.094 0.009 0.000 1.054 242 V CA 1.006 63.344 62.300 0.063 0.000 1.161 242 V CB 1.321 33.229 31.823 0.141 0.000 0.916 242 V HN 0.911 nan 8.190 nan 0.000 0.490 243 T N 5.931 120.482 114.554 -0.005 0.000 2.950 243 T HA 0.523 4.868 4.350 -0.009 0.000 0.288 243 T C 0.257 175.030 174.700 0.121 0.000 1.035 243 T CA -0.497 61.554 62.100 -0.082 0.000 1.028 243 T CB 0.917 69.790 68.868 0.009 0.000 1.109 243 T HN 0.491 nan 8.240 nan 0.000 0.514 244 F N 1.018 120.894 119.950 -0.123 0.000 2.721 244 F HA 0.297 4.817 4.527 -0.010 0.000 0.301 244 F C 1.107 176.809 175.800 -0.164 0.000 1.096 244 F CA -0.827 57.071 58.000 -0.169 0.000 1.308 244 F CB -0.846 37.996 39.000 -0.264 0.000 1.086 244 F HN 0.181 nan 8.300 nan 0.000 0.587 245 V N 4.420 124.339 119.914 0.008 0.000 2.611 245 V HA -0.135 3.980 4.120 -0.009 0.000 0.296 245 V C -1.135 174.864 176.094 -0.158 0.000 1.006 245 V CA -0.277 61.932 62.300 -0.152 0.000 1.194 245 V CB 0.035 31.610 31.823 -0.413 0.000 0.871 245 V HN 0.034 nan 8.190 nan 0.000 0.470 246 P HA -0.191 nan 4.420 nan 0.000 0.215 246 P C 1.468 178.714 177.300 -0.091 0.000 1.157 246 P CA 1.405 64.459 63.100 -0.077 0.000 0.874 246 P CB 0.043 31.709 31.700 -0.057 0.000 0.790 247 K N -2.144 118.150 120.400 -0.178 0.000 2.574 247 K HA -0.021 4.294 4.320 -0.009 0.000 0.193 247 K C 0.756 177.330 176.600 -0.044 0.000 1.035 247 K CA 1.107 57.325 56.287 -0.114 0.000 0.982 247 K CB -0.532 31.898 32.500 -0.117 0.000 0.795 247 K HN 0.098 nan 8.250 nan 0.000 0.491 248 F N 0.013 119.872 119.950 -0.151 0.000 2.619 248 F HA 0.080 4.602 4.527 -0.010 0.000 0.281 248 F C 1.985 177.707 175.800 -0.130 0.000 1.065 248 F CA -0.300 57.552 58.000 -0.247 0.000 1.304 248 F CB -0.055 38.766 39.000 -0.299 0.000 1.059 248 F HN -0.032 nan 8.300 nan 0.000 0.648 249 V N -1.735 118.212 119.914 0.055 0.000 2.992 249 V HA 0.220 4.335 4.120 -0.009 0.000 0.250 249 V C 0.509 176.734 176.094 0.218 0.000 1.090 249 V CA 0.300 62.595 62.300 -0.007 0.000 1.101 249 V CB -0.202 31.497 31.823 -0.208 0.000 0.743 249 V HN 0.028 nan 8.190 nan 0.000 0.468 250 L N 1.376 122.667 121.223 0.113 0.000 2.272 250 L HA 0.511 4.845 4.340 -0.009 0.000 0.289 250 L C 1.260 178.191 176.870 0.101 0.000 1.032 250 L CA 0.073 54.969 54.840 0.093 0.000 0.810 250 L CB 1.477 43.553 42.059 0.028 0.000 1.205 250 L HN 0.218 nan 8.230 nan 0.000 0.422 251 Q N 4.477 124.335 119.800 0.096 0.000 2.077 251 Q HA -0.192 4.142 4.340 -0.009 0.000 0.206 251 Q C 1.793 177.852 176.000 0.098 0.000 0.989 251 Q CA 2.536 58.395 55.803 0.093 0.000 0.853 251 Q CB -0.127 28.648 28.738 0.061 0.000 0.907 251 Q HN 0.884 nan 8.270 nan 0.000 0.418 252 A N -0.076 122.789 122.820 0.076 0.000 1.978 252 A HA -0.073 4.242 4.320 -0.009 0.000 0.220 252 A C 2.232 179.897 177.584 0.135 0.000 1.170 252 A CA 1.942 54.032 52.037 0.089 0.000 0.636 252 A CB -1.026 17.998 19.000 0.041 0.000 0.810 252 A HN 0.526 nan 8.150 nan 0.000 0.448 253 A N -0.764 122.113 122.820 0.095 0.000 1.929 253 A HA 0.115 4.429 4.320 -0.009 0.000 0.216 253 A C 2.189 179.907 177.584 0.222 0.000 1.176 253 A CA 1.449 53.554 52.037 0.113 0.000 0.628 253 A CB -0.730 18.275 19.000 0.008 0.000 0.816 253 A HN 0.336 nan 8.150 nan 0.000 0.444 254 V N 0.883 120.913 119.914 0.194 0.000 2.295 254 V HA -0.245 3.870 4.120 -0.009 0.000 0.246 254 V C 2.137 178.367 176.094 0.227 0.000 1.049 254 V CA 2.331 64.773 62.300 0.237 0.000 1.024 254 V CB -0.778 31.184 31.823 0.233 0.000 0.648 254 V HN 0.506 nan 8.190 nan 0.000 0.447 255 D N -1.381 119.140 120.400 0.200 0.000 2.117 255 D HA -0.210 4.425 4.640 -0.009 0.000 0.198 255 D C 1.717 178.155 176.300 0.230 0.000 0.982 255 D CA 1.324 55.430 54.000 0.175 0.000 0.828 255 D CB -0.324 40.566 40.800 0.149 0.000 0.967 255 D HN 0.641 nan 8.370 nan 0.000 0.464 256 W N 1.796 123.162 121.300 0.110 0.000 2.355 256 W HA -0.211 4.444 4.660 -0.009 0.000 0.309 256 W C 2.257 178.883 176.519 0.180 0.000 1.206 256 W CA 2.192 59.641 57.345 0.174 0.000 1.284 256 W CB -0.454 29.083 29.460 0.130 0.000 1.145 256 W HN -0.151 nan 8.180 nan 0.000 0.502 257 T N 0.445 115.249 114.554 0.417 0.000 2.788 257 T HA -0.183 4.161 4.350 -0.009 0.000 0.268 257 T C 1.900 176.600 174.700 0.001 0.000 1.044 257 T CA 1.789 64.020 62.100 0.218 0.000 1.139 257 T CB -0.841 68.209 68.868 0.303 0.000 0.867 257 T HN 0.265 nan 8.240 nan 0.000 0.454 258 A N 1.587 124.427 122.820 0.033 0.000 1.898 258 A HA -0.109 4.205 4.320 -0.009 0.000 0.216 258 A C 2.202 179.700 177.584 -0.143 0.000 1.181 258 A CA 1.452 53.463 52.037 -0.043 0.000 0.620 258 A CB -0.461 18.540 19.000 0.002 0.000 0.819 258 A HN 0.541 nan 8.150 nan 0.000 0.442 259 E N -0.369 119.735 120.200 -0.161 0.000 2.150 259 E HA -0.042 4.303 4.350 -0.009 0.000 0.193 259 E C 2.270 178.445 176.600 -0.708 0.000 0.985 259 E CA 0.737 56.977 56.400 -0.267 0.000 0.814 259 E CB -0.224 29.443 29.700 -0.055 0.000 0.752 259 E HN 0.622 nan 8.360 nan 0.000 0.466 260 A N 1.685 123.948 122.820 -0.929 0.000 1.898 260 A HA -0.204 4.110 4.320 -0.009 0.000 0.216 260 A C 1.671 178.914 177.584 -0.568 0.000 1.181 260 A CA 1.614 52.919 52.037 -1.220 0.000 0.620 260 A CB -0.283 18.193 19.000 -0.874 0.000 0.819 260 A HN 0.077 nan 8.150 nan 0.000 0.442 261 D N 0.384 120.586 120.400 -0.331 0.000 2.117 261 D HA -0.118 4.516 4.640 -0.009 0.000 0.197 261 D C 1.324 177.519 176.300 -0.174 0.000 0.987 261 D CA 1.351 55.245 54.000 -0.177 0.000 0.829 261 D CB -0.402 40.289 40.800 -0.182 0.000 0.961 261 D HN 0.376 nan 8.370 nan 0.000 0.460 262 D N 0.150 120.423 120.400 -0.211 0.000 2.117 262 D HA -0.138 4.497 4.640 -0.009 0.000 0.197 262 D C 1.784 178.015 176.300 -0.115 0.000 0.987 262 D CA 0.713 54.624 54.000 -0.149 0.000 0.829 262 D CB -0.424 40.294 40.800 -0.136 0.000 0.961 262 D HN 0.155 nan 8.370 nan 0.000 0.460 263 N N -0.148 118.427 118.700 -0.209 0.000 2.166 263 N HA -0.134 4.600 4.740 -0.009 0.000 0.186 263 N C 1.694 177.259 175.510 0.092 0.000 1.019 263 N CA 0.975 53.969 53.050 -0.094 0.000 0.856 263 N CB -0.018 38.268 38.487 -0.335 0.000 0.993 263 N HN -0.050 nan 8.380 nan 0.000 0.426 264 M N 0.400 119.999 119.600 -0.001 0.000 2.086 264 M HA -0.072 4.402 4.480 -0.009 0.000 0.261 264 M C 1.989 178.420 176.300 0.218 0.000 1.067 264 M CA 1.409 56.784 55.300 0.125 0.000 1.116 264 M CB -1.027 31.613 32.600 0.068 0.000 1.348 264 M HN 0.239 nan 8.290 nan 0.000 0.407 265 R N -0.202 120.358 120.500 0.100 0.000 2.120 265 R HA -0.033 4.301 4.340 -0.009 0.000 0.234 265 R C 2.178 178.510 176.300 0.053 0.000 1.123 265 R CA 1.234 57.373 56.100 0.065 0.000 0.975 265 R CB -0.456 29.838 30.300 -0.009 0.000 0.866 265 R HN 0.393 nan 8.270 nan 0.000 0.446 266 A N 0.363 123.223 122.820 0.068 0.000 2.070 266 A HA -0.148 4.167 4.320 -0.009 0.000 0.220 266 A C 0.941 178.475 177.584 -0.082 0.000 1.159 266 A CA 1.285 53.318 52.037 -0.008 0.000 0.656 266 A CB -0.335 18.657 19.000 -0.012 0.000 0.800 266 A HN 0.330 nan 8.150 nan 0.000 0.453 267 H N -1.654 117.438 119.070 0.038 0.000 2.520 267 H HA 0.389 4.939 4.556 -0.009 0.000 0.284 267 H C 1.399 176.624 175.328 -0.172 0.000 1.037 267 H CA 0.302 56.369 56.048 0.032 0.000 1.168 267 H CB 0.207 30.105 29.762 0.225 0.000 1.497 267 H HN 0.531 nan 8.280 nan 0.000 0.547 268 G N -0.074 108.682 108.800 -0.073 0.000 2.143 268 G HA2 -0.280 3.674 3.960 -0.009 0.000 0.248 268 G HA3 -0.280 3.674 3.960 -0.009 0.000 0.248 268 G C -0.267 174.458 174.900 -0.293 0.000 0.991 268 G CA -0.141 44.831 45.100 -0.214 0.000 0.689 268 G HN 0.220 nan 8.290 nan 0.000 0.522 269 F N 0.533 120.535 119.950 0.087 0.000 2.492 269 F HA 0.559 5.081 4.527 -0.009 0.000 0.327 269 F C 0.820 176.680 175.800 0.100 0.000 1.079 269 F CA -1.444 56.611 58.000 0.090 0.000 0.967 269 F CB 1.082 40.129 39.000 0.077 0.000 1.169 269 F HN 0.137 nan 8.300 nan 0.000 0.472 270 H N 3.439 122.656 119.070 0.245 0.000 2.732 270 H HA -0.003 4.547 4.556 -0.009 0.000 0.351 270 H C 1.463 176.871 175.328 0.135 0.000 1.090 270 H CA 0.211 56.354 56.048 0.159 0.000 1.431 270 H CB 0.716 30.531 29.762 0.087 0.000 1.447 270 H HN 0.824 nan 8.280 nan 0.000 0.582 271 H N 4.697 123.653 119.070 -0.190 0.000 2.518 271 H HA -0.083 4.467 4.556 -0.009 0.000 0.292 271 H C 0.996 176.373 175.328 0.082 0.000 1.068 271 H CA 0.936 56.945 56.048 -0.064 0.000 1.275 271 H CB -0.016 29.656 29.762 -0.149 0.000 1.375 271 H HN 0.542 nan 8.280 nan 0.000 0.563 272 L N 0.661 121.830 121.223 -0.090 0.000 2.640 272 L HA 0.113 4.447 4.340 -0.009 0.000 0.230 272 L C 0.644 177.510 176.870 -0.007 0.000 1.123 272 L CA -0.226 54.558 54.840 -0.094 0.000 0.900 272 L CB 0.151 42.123 42.059 -0.145 0.000 1.146 272 L HN 0.049 nan 8.230 nan 0.000 0.484 273 D N 1.229 121.666 120.400 0.063 0.000 2.450 273 D HA -0.050 4.585 4.640 -0.009 0.000 0.247 273 D C 0.816 177.079 176.300 -0.061 0.000 1.162 273 D CA 0.329 54.341 54.000 0.021 0.000 0.879 273 D CB 1.227 42.090 40.800 0.103 0.000 1.163 273 D HN 0.153 nan 8.370 nan 0.000 0.472 274 S N 1.099 116.769 115.700 -0.048 0.000 2.602 274 S HA 0.101 4.566 4.470 -0.009 0.000 0.240 274 S C 0.605 175.171 174.600 -0.057 0.000 0.992 274 S CA -0.590 57.579 58.200 -0.052 0.000 0.971 274 S CB -0.135 63.056 63.200 -0.016 0.000 0.855 274 S HN 0.374 nan 8.310 nan 0.000 0.481 275 S N 1.636 117.288 115.700 -0.079 0.000 2.584 275 S HA 0.337 4.801 4.470 -0.009 0.000 0.270 275 S C -1.828 172.717 174.600 -0.091 0.000 1.346 275 S CA -0.770 57.395 58.200 -0.058 0.000 1.018 275 S CB 0.302 63.490 63.200 -0.019 0.000 0.899 275 S HN 0.042 nan 8.310 nan 0.000 0.542 276 P HA -0.089 nan 4.420 nan 0.000 0.216 276 P C 1.017 178.278 177.300 -0.066 0.000 1.150 276 P CA 1.252 64.331 63.100 -0.035 0.000 0.837 276 P CB 0.007 31.705 31.700 -0.003 0.000 0.786 277 E N -0.396 119.761 120.200 -0.071 0.000 2.072 277 E HA -0.112 4.233 4.350 -0.009 0.000 0.191 277 E C 2.134 178.513 176.600 -0.368 0.000 0.985 277 E CA 1.502 57.861 56.400 -0.069 0.000 0.801 277 E CB -1.285 28.503 29.700 0.148 0.000 0.750 277 E HN 0.147 nan 8.360 nan 0.000 0.452 278 A N 0.678 123.058 122.820 -0.734 0.000 1.930 278 A HA -0.145 4.169 4.320 -0.009 0.000 0.217 278 A C 2.022 179.371 177.584 -0.391 0.000 1.175 278 A CA 1.340 52.767 52.037 -1.017 0.000 0.627 278 A CB -0.331 18.135 19.000 -0.890 0.000 0.815 278 A HN 0.114 nan 8.150 nan 0.000 0.443 279 M N -0.198 119.277 119.600 -0.209 0.000 2.213 279 M HA -0.101 4.374 4.480 -0.009 0.000 0.263 279 M C 2.022 178.314 176.300 -0.012 0.000 1.062 279 M CA 1.601 56.872 55.300 -0.048 0.000 1.105 279 M CB -1.079 31.513 32.600 -0.013 0.000 1.385 279 M HN 0.549 nan 8.290 nan 0.000 0.417 280 K N 0.394 120.760 120.400 -0.057 0.000 2.057 280 K HA -0.106 4.209 4.320 -0.009 0.000 0.207 280 K C 1.867 178.445 176.600 -0.037 0.000 1.049 280 K CA 1.199 57.472 56.287 -0.024 0.000 0.931 280 K CB 0.115 32.609 32.500 -0.010 0.000 0.714 280 K HN 0.131 nan 8.250 nan 0.000 0.440 281 V N 0.712 120.566 119.914 -0.099 0.000 2.295 281 V HA -0.241 3.873 4.120 -0.009 0.000 0.246 281 V C 2.349 178.403 176.094 -0.067 0.000 1.049 281 V CA 2.293 64.487 62.300 -0.177 0.000 1.024 281 V CB -0.707 30.933 31.823 -0.305 0.000 0.648 281 V HN 0.486 nan 8.190 nan 0.000 0.447 282 H N 0.628 119.640 119.070 -0.096 0.000 2.389 282 H HA -0.055 4.495 4.556 -0.009 0.000 0.299 282 H C 2.132 177.521 175.328 0.102 0.000 1.081 282 H CA 1.663 57.714 56.048 0.003 0.000 1.345 282 H CB -0.275 29.489 29.762 0.004 0.000 1.393 282 H HN 0.346 nan 8.280 nan 0.000 0.520 283 A N 0.726 123.546 122.820 0.001 0.000 1.940 283 A HA -0.098 4.217 4.320 -0.009 0.000 0.219 283 A C 2.609 180.172 177.584 -0.034 0.000 1.176 283 A CA 1.783 53.804 52.037 -0.027 0.000 0.631 283 A CB -1.302 17.712 19.000 0.023 0.000 0.814 283 A HN 0.601 nan 8.150 nan 0.000 0.446 284 A N -1.320 121.494 122.820 -0.010 0.000 1.930 284 A HA -0.008 4.306 4.320 -0.009 0.000 0.217 284 A C 2.024 179.617 177.584 0.016 0.000 1.175 284 A CA 1.558 53.599 52.037 0.006 0.000 0.627 284 A CB -0.660 18.351 19.000 0.019 0.000 0.815 284 A HN 0.677 nan 8.150 nan 0.000 0.443 285 F N 0.696 120.567 119.950 -0.131 0.000 2.113 285 F HA -0.113 4.408 4.527 -0.009 0.000 0.297 285 F C 2.130 177.870 175.800 -0.100 0.000 1.103 285 F CA 2.072 59.988 58.000 -0.140 0.000 1.248 285 F CB -0.321 38.546 39.000 -0.221 0.000 0.999 285 F HN 0.383 nan 8.300 nan 0.000 0.475 286 E N -0.267 119.839 120.200 -0.157 0.000 2.204 286 E HA -0.264 4.081 4.350 -0.009 0.000 0.195 286 E C 2.035 178.577 176.600 -0.097 0.000 0.990 286 E CA 1.050 57.414 56.400 -0.059 0.000 0.821 286 E CB -0.115 29.606 29.700 0.036 0.000 0.750 286 E HN 0.433 nan 8.360 nan 0.000 0.477 287 E N 1.051 121.194 120.200 -0.095 0.000 2.077 287 E HA -0.201 4.144 4.350 -0.009 0.000 0.193 287 E C 1.912 178.457 176.600 -0.092 0.000 0.989 287 E CA 1.777 58.136 56.400 -0.068 0.000 0.800 287 E CB -0.064 29.613 29.700 -0.039 0.000 0.746 287 E HN 0.353 nan 8.360 nan 0.000 0.452 288 R N -0.755 119.659 120.500 -0.142 0.000 2.254 288 R HA 0.180 4.514 4.340 -0.009 0.000 0.195 288 R C -0.257 175.926 176.300 -0.195 0.000 0.957 288 R CA 0.477 56.493 56.100 -0.139 0.000 1.024 288 R CB 0.442 30.678 30.300 -0.106 0.000 0.952 288 R HN -0.023 nan 8.270 nan 0.000 0.484 289 V N 2.556 122.285 119.914 -0.309 0.000 2.443 289 V HA 0.319 4.433 4.120 -0.009 0.000 0.272 289 V C -2.579 173.521 176.094 0.010 0.000 1.002 289 V CA -2.208 59.952 62.300 -0.234 0.000 0.840 289 V CB 1.584 33.071 31.823 -0.559 0.000 1.042 289 V HN 0.011 nan 8.190 nan 0.000 0.446 290 P HA 0.085 nan 4.420 nan 0.000 0.267 290 P C -0.024 177.098 177.300 -0.297 0.000 1.200 290 P CA -0.122 62.920 63.100 -0.097 0.000 0.772 290 P CB 0.536 32.167 31.700 -0.114 0.000 0.855 291 R N 4.981 125.127 120.500 -0.590 0.000 2.449 291 R HA 0.143 4.477 4.340 -0.009 0.000 0.296 291 R C -1.877 173.958 176.300 -0.776 0.000 1.047 291 R CA -1.286 54.041 56.100 -1.289 0.000 1.018 291 R CB -0.201 29.366 30.300 -1.222 0.000 0.962 291 R HN 0.393 nan 8.270 nan 0.000 0.428 292 P HA 0.043 nan 4.420 nan 0.000 0.272 292 P C -0.969 176.144 177.300 -0.312 0.000 1.223 292 P CA -0.267 62.617 63.100 -0.361 0.000 0.784 292 P CB 1.132 32.694 31.700 -0.229 0.000 0.923 293 V N 1.883 121.678 119.914 -0.199 0.000 2.417 293 V HA 0.525 4.640 4.120 -0.009 0.000 0.291 293 V C 0.691 176.724 176.094 -0.101 0.000 1.024 293 V CA -0.748 61.461 62.300 -0.151 0.000 0.861 293 V CB 1.160 32.910 31.823 -0.121 0.000 0.985 293 V HN 0.829 nan 8.190 nan 0.000 0.436 294 A N 4.027 126.796 122.820 -0.086 0.000 2.257 294 A HA 0.908 5.223 4.320 -0.009 0.000 0.289 294 A C 0.436 177.978 177.584 -0.071 0.000 1.095 294 A CA 0.189 52.187 52.037 -0.064 0.000 0.836 294 A CB 0.915 19.883 19.000 -0.054 0.000 1.111 294 A HN 1.024 nan 8.150 nan 0.000 0.497 295 T N -3.678 110.834 114.554 -0.071 0.000 2.804 295 T HA 0.443 4.788 4.350 -0.009 0.000 0.290 295 T C 0.722 175.351 174.700 -0.120 0.000 1.099 295 T CA 0.075 62.123 62.100 -0.088 0.000 1.011 295 T CB 0.591 69.419 68.868 -0.066 0.000 1.291 295 T HN 0.454 nan 8.240 nan 0.000 0.523 296 V N 1.097 120.929 119.914 -0.137 0.000 2.407 296 V HA -0.139 3.975 4.120 -0.009 0.000 0.248 296 V C 2.986 179.008 176.094 -0.120 0.000 1.055 296 V CA 2.464 64.659 62.300 -0.175 0.000 1.049 296 V CB -0.894 30.836 31.823 -0.155 0.000 0.662 296 V HN 1.054 nan 8.190 nan 0.000 0.455 297 S N -0.402 115.253 115.700 -0.076 0.000 2.383 297 S HA -0.229 4.235 4.470 -0.009 0.000 0.229 297 S C 2.076 176.669 174.600 -0.012 0.000 1.030 297 S CA 2.289 60.464 58.200 -0.041 0.000 1.002 297 S CB -0.377 62.806 63.200 -0.028 0.000 0.829 297 S HN 0.726 nan 8.310 nan 0.000 0.467 298 T N 1.574 116.122 114.554 -0.010 0.000 2.684 298 T HA -0.076 4.268 4.350 -0.009 0.000 0.267 298 T C 1.838 176.615 174.700 0.129 0.000 1.036 298 T CA 1.635 63.766 62.100 0.051 0.000 1.148 298 T CB -0.572 68.315 68.868 0.032 0.000 0.863 298 T HN 0.297 nan 8.240 nan 0.000 0.436 299 V N 1.726 121.657 119.914 0.028 0.000 2.358 299 V HA -0.124 3.991 4.120 -0.009 0.000 0.246 299 V C 2.914 179.058 176.094 0.085 0.000 1.047 299 V CA 1.533 63.861 62.300 0.046 0.000 1.035 299 V CB -1.238 30.502 31.823 -0.139 0.000 0.658 299 V HN 0.536 nan 8.190 nan 0.000 0.452 300 A N -0.104 122.717 122.820 0.003 0.000 1.972 300 A HA -0.252 4.063 4.320 -0.009 0.000 0.219 300 A C 1.959 179.589 177.584 0.078 0.000 1.169 300 A CA 1.956 53.985 52.037 -0.014 0.000 0.635 300 A CB -0.583 18.378 19.000 -0.064 0.000 0.810 300 A HN 0.532 nan 8.150 nan 0.000 0.446 301 D N -0.853 119.597 120.400 0.083 0.000 2.117 301 D HA -0.137 4.497 4.640 -0.009 0.000 0.197 301 D C 1.757 178.089 176.300 0.053 0.000 0.987 301 D CA 1.250 55.282 54.000 0.055 0.000 0.829 301 D CB -0.483 40.312 40.800 -0.008 0.000 0.961 301 D HN 0.623 nan 8.370 nan 0.000 0.460 302 H N 0.094 119.216 119.070 0.087 0.000 2.326 302 H HA 0.017 4.567 4.556 -0.010 0.000 0.301 302 H C 2.441 177.866 175.328 0.161 0.000 1.081 302 H CA 0.598 56.714 56.048 0.114 0.000 1.334 302 H CB -0.078 29.738 29.762 0.089 0.000 1.385 302 H HN 0.148 nan 8.280 nan 0.000 0.504 303 L N 0.600 121.987 121.223 0.275 0.000 2.083 303 L HA -0.187 4.147 4.340 -0.009 0.000 0.209 303 L C 2.207 179.341 176.870 0.441 0.000 1.083 303 L CA 0.946 55.966 54.840 0.300 0.000 0.752 303 L CB -0.252 41.891 42.059 0.139 0.000 0.899 303 L HN 0.163 nan 8.230 nan 0.000 0.433 304 D N -1.045 119.594 120.400 0.397 0.000 2.104 304 D HA -0.239 4.395 4.640 -0.009 0.000 0.194 304 D C 2.010 178.441 176.300 0.218 0.000 0.994 304 D CA 1.469 55.695 54.000 0.378 0.000 0.830 304 D CB -0.102 40.867 40.800 0.281 0.000 0.959 304 D HN 0.375 nan 8.370 nan 0.000 0.452 305 H N -0.146 118.982 119.070 0.097 0.000 2.357 305 H HA 0.066 4.616 4.556 -0.009 0.000 0.301 305 H C 2.125 177.480 175.328 0.045 0.000 1.082 305 H CA 1.319 57.388 56.048 0.036 0.000 1.342 305 H CB -0.093 29.658 29.762 -0.018 0.000 1.389 305 H HN 0.016 nan 8.280 nan 0.000 0.511 306 M N -0.434 119.207 119.600 0.068 0.000 2.159 306 M HA -0.149 4.326 4.480 -0.009 0.000 0.263 306 M C 2.511 178.805 176.300 -0.011 0.000 1.063 306 M CA 1.686 56.994 55.300 0.014 0.000 1.110 306 M CB -0.102 32.566 32.600 0.113 0.000 1.374 306 M HN 0.226 nan 8.290 nan 0.000 0.411 307 R N 0.542 121.071 120.500 0.048 0.000 2.075 307 R HA -0.178 4.157 4.340 -0.009 0.000 0.232 307 R C 2.055 178.290 176.300 -0.109 0.000 1.126 307 R CA 1.722 57.803 56.100 -0.031 0.000 0.963 307 R CB -0.163 30.050 30.300 -0.146 0.000 0.858 307 R HN 0.434 nan 8.270 nan 0.000 0.435 308 E N -0.296 119.823 120.200 -0.136 0.000 2.077 308 E HA -0.149 4.195 4.350 -0.009 0.000 0.193 308 E C 1.671 178.166 176.600 -0.175 0.000 0.989 308 E CA 1.566 57.872 56.400 -0.157 0.000 0.800 308 E CB 0.223 29.829 29.700 -0.155 0.000 0.746 308 E HN 0.248 nan 8.360 nan 0.000 0.452 309 V N 0.498 120.260 119.914 -0.254 0.000 2.426 309 V HA -0.021 4.093 4.120 -0.009 0.000 0.242 309 V C 2.260 178.284 176.094 -0.117 0.000 1.036 309 V CA 1.520 63.696 62.300 -0.207 0.000 1.044 309 V CB -0.152 31.495 31.823 -0.294 0.000 0.688 309 V HN 0.385 nan 8.190 nan 0.000 0.462 310 A N -0.769 121.999 122.820 -0.087 0.000 1.984 310 A HA 0.507 4.821 4.320 -0.009 0.000 0.214 310 A C 1.337 178.963 177.584 0.069 0.000 1.173 310 A CA 1.133 53.154 52.037 -0.026 0.000 0.673 310 A CB -0.299 18.705 19.000 0.006 0.000 0.830 310 A HN 1.296 nan 8.150 nan 0.000 0.453 311 G N -2.102 106.726 108.800 0.048 0.000 2.784 311 G HA2 0.054 4.009 3.960 -0.009 0.000 0.686 311 G HA3 0.054 4.009 3.960 -0.009 0.000 0.686 311 G C 0.433 175.357 174.900 0.040 0.000 1.156 311 G CA -0.100 45.042 45.100 0.069 0.000 0.757 311 G HN 1.010 nan 8.290 nan 0.000 0.642 312 V N 0.646 120.526 119.914 -0.057 0.000 2.688 312 V HA -0.070 4.044 4.120 -0.009 0.000 0.256 312 V C 2.013 178.060 176.094 -0.079 0.000 1.084 312 V CA 2.816 65.071 62.300 -0.076 0.000 1.103 312 V CB -0.229 31.503 31.823 -0.151 0.000 0.688 312 V HN 0.725 nan 8.190 nan 0.000 0.480 313 D N -1.186 119.096 120.400 -0.197 0.000 2.349 313 D HA 0.013 4.647 4.640 -0.009 0.000 0.224 313 D C 0.722 176.631 176.300 -0.651 0.000 1.029 313 D CA 0.575 54.332 54.000 -0.406 0.000 0.879 313 D CB -0.115 40.381 40.800 -0.507 0.000 0.906 313 D HN 0.628 nan 8.370 nan 0.000 0.528 314 H N -0.064 119.020 119.070 0.023 0.000 2.562 314 H HA 0.325 4.876 4.556 -0.008 0.000 0.249 314 H C 0.104 175.462 175.328 0.051 0.000 1.195 314 H CA -0.059 56.009 56.048 0.032 0.000 0.938 314 H CB 0.859 30.633 29.762 0.020 0.000 1.891 314 H HN -0.002 nan 8.280 nan 0.000 0.595 315 L N -0.246 121.039 121.223 0.104 0.000 2.354 315 L HA 0.759 5.094 4.340 -0.009 0.000 0.264 315 L C 0.542 177.478 176.870 0.111 0.000 1.008 315 L CA -0.940 53.978 54.840 0.130 0.000 0.819 315 L CB 2.620 44.794 42.059 0.191 0.000 1.339 315 L HN 0.206 nan 8.230 nan 0.000 0.420 316 G N 1.184 110.049 108.800 0.109 0.000 2.782 316 G HA2 0.772 4.727 3.960 -0.009 0.000 0.304 316 G HA3 0.772 4.727 3.960 -0.009 0.000 0.304 316 G C -1.694 173.266 174.900 0.098 0.000 1.315 316 G CA -0.529 44.625 45.100 0.090 0.000 0.791 316 G HN 0.384 nan 8.290 nan 0.000 0.519 317 I N 0.163 120.783 120.570 0.084 0.000 2.533 317 I HA 0.593 4.758 4.170 -0.009 0.000 0.290 317 I C -0.019 176.111 176.117 0.021 0.000 1.056 317 I CA -0.823 60.529 61.300 0.085 0.000 1.057 317 I CB 2.679 40.785 38.000 0.177 0.000 1.240 317 I HN 0.699 nan 8.210 nan 0.000 0.423 318 G N 3.174 111.932 108.800 -0.070 0.000 3.405 318 G HA2 0.399 4.353 3.960 -0.009 0.000 0.318 318 G HA3 0.399 4.353 3.960 -0.009 0.000 0.318 318 G C 0.678 175.397 174.900 -0.302 0.000 1.597 318 G CA -0.207 44.852 45.100 -0.068 0.000 1.022 318 G HN 0.855 nan 8.290 nan 0.000 0.506 319 G N 1.192 109.698 108.800 -0.490 0.000 2.450 319 G HA2 -0.062 3.892 3.960 -0.009 0.000 0.220 319 G HA3 -0.062 3.892 3.960 -0.009 0.000 0.220 319 G C 0.884 175.350 174.900 -0.723 0.000 1.130 319 G CA 1.132 45.583 45.100 -1.080 0.000 0.760 319 G HN 0.855 nan 8.290 nan 0.000 0.557 320 D N -2.917 117.311 120.400 -0.286 0.000 3.068 320 D HA -0.169 4.465 4.640 -0.009 0.000 0.218 320 D C -0.338 175.926 176.300 -0.060 0.000 1.145 320 D CA 0.182 54.127 54.000 -0.092 0.000 0.896 320 D CB -1.908 38.865 40.800 -0.045 0.000 1.105 320 D HN 0.344 nan 8.370 nan 0.000 0.423 321 Y N 0.862 121.206 120.300 0.074 0.000 2.597 321 Y HA 0.182 4.727 4.550 -0.008 0.000 0.336 321 Y C 1.731 177.806 175.900 0.291 0.000 1.216 321 Y CA 0.616 58.828 58.100 0.187 0.000 1.463 321 Y CB 0.417 38.959 38.460 0.137 0.000 1.303 321 Y HN 0.040 nan 8.280 nan 0.000 0.576 322 D N 1.047 121.848 120.400 0.668 0.000 3.077 322 D HA -0.177 4.457 4.640 -0.009 0.000 0.217 322 D C 1.146 177.582 176.300 0.228 0.000 1.162 322 D CA 1.438 55.622 54.000 0.307 0.000 0.943 322 D CB -1.120 39.840 40.800 0.268 0.000 1.122 322 D HN 0.901 nan 8.370 nan 0.000 0.413 323 G N -1.249 107.679 108.800 0.212 0.000 2.944 323 G HA2 0.248 4.202 3.960 -0.009 0.000 0.223 323 G HA3 0.248 4.202 3.960 -0.009 0.000 0.223 323 G C 0.402 175.359 174.900 0.095 0.000 1.071 323 G CA 0.802 45.983 45.100 0.134 0.000 0.806 323 G HN 0.315 nan 8.290 nan 0.000 0.538 324 T N 0.271 114.891 114.554 0.111 0.000 2.909 324 T HA 0.534 4.878 4.350 -0.009 0.000 0.299 324 T C -1.771 172.952 174.700 0.037 0.000 1.073 324 T CA -1.324 60.807 62.100 0.052 0.000 0.999 324 T CB 2.526 71.403 68.868 0.015 0.000 1.098 324 T HN -0.113 nan 8.240 nan 0.000 0.477 325 P HA 0.144 nan 4.420 nan 0.000 0.220 325 P C -0.083 176.870 177.300 -0.577 0.000 1.152 325 P CA 0.608 63.438 63.100 -0.450 0.000 0.812 325 P CB 0.168 31.408 31.700 -0.766 0.000 0.792 326 F N 0.628 120.633 119.950 0.091 0.000 2.507 326 F HA 0.498 5.019 4.527 -0.010 0.000 0.327 326 F C 1.006 176.823 175.800 0.028 0.000 1.068 326 F CA -0.431 57.601 58.000 0.055 0.000 0.965 326 F CB 1.387 40.379 39.000 -0.014 0.000 1.192 326 F HN -0.234 nan 8.300 nan 0.000 0.476 327 T N -0.706 113.967 114.554 0.198 0.000 2.896 327 T HA 0.668 5.013 4.350 -0.009 0.000 0.297 327 T C -3.084 171.634 174.700 0.029 0.000 1.108 327 T CA -2.511 59.630 62.100 0.069 0.000 1.004 327 T CB 2.029 70.917 68.868 0.034 0.000 1.159 327 T HN 0.127 nan 8.240 nan 0.000 0.499 328 P HA 0.337 nan 4.420 nan 0.000 0.274 328 P C -0.625 176.630 177.300 -0.076 0.000 1.231 328 P CA -0.411 62.642 63.100 -0.078 0.000 0.790 328 P CB 0.315 31.922 31.700 -0.154 0.000 0.951 329 D N 0.971 121.329 120.400 -0.070 0.000 2.455 329 D HA 0.256 4.891 4.640 -0.009 0.000 0.241 329 D C 1.583 177.831 176.300 -0.087 0.000 1.138 329 D CA 1.537 55.501 54.000 -0.061 0.000 0.877 329 D CB 0.321 41.089 40.800 -0.054 0.000 1.187 329 D HN 0.671 nan 8.370 nan 0.000 0.451 330 G N 1.791 110.544 108.800 -0.078 0.000 2.241 330 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.244 330 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.244 330 G C 0.586 175.409 174.900 -0.128 0.000 0.998 330 G CA 0.017 45.059 45.100 -0.096 0.000 0.621 330 G HN 0.483 nan 8.290 nan 0.000 0.519 331 L N 1.237 122.379 121.223 -0.135 0.000 3.291 331 L HA 0.425 4.760 4.340 -0.009 0.000 0.307 331 L C 2.102 178.979 176.870 0.013 0.000 1.303 331 L CA 0.226 54.988 54.840 -0.130 0.000 0.949 331 L CB 0.505 42.352 42.059 -0.354 0.000 1.375 331 L HN 0.198 nan 8.230 nan 0.000 0.596 332 G N 0.598 109.385 108.800 -0.022 0.000 2.462 332 G HA2 -0.145 3.809 3.960 -0.009 0.000 0.220 332 G HA3 -0.145 3.809 3.960 -0.009 0.000 0.220 332 G C 0.266 175.146 174.900 -0.034 0.000 1.121 332 G CA 1.275 46.379 45.100 0.006 0.000 0.758 332 G HN 0.581 nan 8.290 nan 0.000 0.559 333 D N -3.063 117.234 120.400 -0.172 0.000 2.838 333 D HA 0.179 4.814 4.640 -0.009 0.000 0.334 333 D C 1.030 176.778 176.300 -0.919 0.000 1.315 333 D CA 0.113 53.832 54.000 -0.467 0.000 0.917 333 D CB 0.682 41.395 40.800 -0.145 0.000 1.435 333 D HN 0.281 nan 8.370 nan 0.000 0.517 334 V N -1.285 118.088 119.914 -0.903 0.000 3.186 334 V HA -0.060 4.054 4.120 -0.009 0.000 0.270 334 V C 1.380 177.381 176.094 -0.156 0.000 1.149 334 V CA 2.006 63.944 62.300 -0.604 0.000 1.160 334 V CB -1.340 30.378 31.823 -0.175 0.000 0.758 334 V HN 0.645 nan 8.190 nan 0.000 0.516 335 S N -0.011 115.596 115.700 -0.154 0.000 2.593 335 S HA 0.247 4.712 4.470 -0.009 0.000 0.217 335 S C 1.741 176.324 174.600 -0.028 0.000 0.966 335 S CA 0.519 58.705 58.200 -0.023 0.000 0.914 335 S CB 0.104 63.288 63.200 -0.027 0.000 0.776 335 S HN 0.703 nan 8.310 nan 0.000 0.523 336 G N 0.060 108.774 108.800 -0.145 0.000 2.712 336 G HA2 0.064 4.019 3.960 -0.009 0.000 0.212 336 G HA3 0.064 4.019 3.960 -0.009 0.000 0.212 336 G C 0.849 175.699 174.900 -0.082 0.000 1.142 336 G CA 0.026 45.049 45.100 -0.127 0.000 0.789 336 G HN 0.542 nan 8.290 nan 0.000 0.535 337 Y N 1.656 122.009 120.300 0.088 0.000 2.139 337 Y HA -0.136 4.408 4.550 -0.010 0.000 0.282 337 Y C 0.479 176.403 175.900 0.041 0.000 1.179 337 Y CA 1.841 60.006 58.100 0.108 0.000 1.161 337 Y CB -1.480 37.066 38.460 0.144 0.000 0.970 337 Y HN 0.261 nan 8.280 nan 0.000 0.511 338 P HA -0.145 nan 4.420 nan 0.000 0.218 338 P C 1.057 178.377 177.300 0.034 0.000 1.148 338 P CA 1.753 64.907 63.100 0.090 0.000 0.822 338 P CB 0.025 31.765 31.700 0.067 0.000 0.784 339 N N -0.781 117.919 118.700 0.001 0.000 2.166 339 N HA -0.126 4.609 4.740 -0.009 0.000 0.186 339 N C 1.608 177.080 175.510 -0.063 0.000 1.019 339 N CA 0.857 53.883 53.050 -0.040 0.000 0.856 339 N CB -0.941 37.504 38.487 -0.069 0.000 0.993 339 N HN 0.129 nan 8.380 nan 0.000 0.426 340 L N 1.218 122.399 121.223 -0.069 0.000 2.056 340 L HA 0.001 4.335 4.340 -0.009 0.000 0.207 340 L C 1.859 178.672 176.870 -0.095 0.000 1.078 340 L CA 1.234 56.012 54.840 -0.103 0.000 0.749 340 L CB -0.497 41.509 42.059 -0.088 0.000 0.901 340 L HN -0.017 nan 8.230 nan 0.000 0.433 341 I N 0.295 120.848 120.570 -0.030 0.000 2.286 341 I HA -0.228 3.937 4.170 -0.009 0.000 0.248 341 I C 2.691 178.780 176.117 -0.046 0.000 1.115 341 I CA 1.391 62.668 61.300 -0.039 0.000 1.392 341 I CB -2.039 35.980 38.000 0.032 0.000 1.065 341 I HN 0.361 nan 8.210 nan 0.000 0.418 342 A N 0.572 123.376 122.820 -0.027 0.000 1.902 342 A HA -0.242 4.072 4.320 -0.009 0.000 0.217 342 A C 2.306 179.868 177.584 -0.036 0.000 1.181 342 A CA 1.938 53.964 52.037 -0.019 0.000 0.623 342 A CB -0.572 18.420 19.000 -0.013 0.000 0.818 342 A HN 0.400 nan 8.150 nan 0.000 0.443 343 E N 0.367 120.528 120.200 -0.066 0.000 2.077 343 E HA -0.132 4.212 4.350 -0.009 0.000 0.193 343 E C 1.803 178.344 176.600 -0.098 0.000 0.989 343 E CA 1.352 57.708 56.400 -0.074 0.000 0.800 343 E CB -0.447 29.196 29.700 -0.095 0.000 0.746 343 E HN 0.600 nan 8.360 nan 0.000 0.452 344 L N -0.086 121.016 121.223 -0.202 0.000 2.093 344 L HA -0.132 4.202 4.340 -0.009 0.000 0.208 344 L C 2.554 179.394 176.870 -0.049 0.000 1.085 344 L CA 0.792 55.411 54.840 -0.368 0.000 0.755 344 L CB -0.430 41.147 42.059 -0.803 0.000 0.904 344 L HN 0.207 nan 8.230 nan 0.000 0.435 345 L N -0.347 120.876 121.223 0.001 0.000 2.046 345 L HA -0.233 4.101 4.340 -0.009 0.000 0.208 345 L C 2.141 179.063 176.870 0.085 0.000 1.077 345 L CA 1.122 56.011 54.840 0.081 0.000 0.747 345 L CB -0.535 41.556 42.059 0.053 0.000 0.896 345 L HN 0.280 nan 8.230 nan 0.000 0.432 346 D N -0.109 120.320 120.400 0.048 0.000 2.264 346 D HA -0.122 4.512 4.640 -0.009 0.000 0.208 346 D C 1.989 178.336 176.300 0.078 0.000 0.966 346 D CA 0.952 54.982 54.000 0.049 0.000 0.864 346 D CB -0.042 40.772 40.800 0.023 0.000 0.933 346 D HN 0.295 nan 8.370 nan 0.000 0.499 347 R N -0.611 119.960 120.500 0.118 0.000 2.317 347 R HA 0.227 4.562 4.340 -0.009 0.000 0.208 347 R C 1.125 177.571 176.300 0.243 0.000 0.914 347 R CA 0.494 56.703 56.100 0.181 0.000 1.060 347 R CB 0.601 31.038 30.300 0.228 0.000 1.015 347 R HN 0.121 nan 8.270 nan 0.000 0.498 348 G N 0.230 109.161 108.800 0.220 0.000 2.159 348 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.227 348 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.227 348 G C -0.415 174.611 174.900 0.210 0.000 0.986 348 G CA -0.514 44.689 45.100 0.172 0.000 0.651 348 G HN 0.194 nan 8.290 nan 0.000 0.523 349 W N 2.462 123.773 121.300 0.020 0.000 2.210 349 W HA 0.521 5.175 4.660 -0.010 0.000 0.330 349 W C 1.318 177.848 176.519 0.018 0.000 1.334 349 W CA 0.295 57.652 57.345 0.020 0.000 1.227 349 W CB 0.625 30.103 29.460 0.029 0.000 1.178 349 W HN 0.548 nan 8.180 nan 0.000 0.560 350 S N 1.930 117.730 115.700 0.167 0.000 2.645 350 S HA 0.131 4.596 4.470 -0.009 0.000 0.266 350 S C 0.851 175.528 174.600 0.129 0.000 1.258 350 S CA -0.451 57.814 58.200 0.107 0.000 0.990 350 S CB 1.160 64.382 63.200 0.036 0.000 0.967 350 S HN 0.650 nan 8.310 nan 0.000 0.556 351 Q N 0.722 120.577 119.800 0.091 0.000 2.124 351 Q HA -0.076 4.258 4.340 -0.009 0.000 0.202 351 Q C 2.289 178.326 176.000 0.062 0.000 0.977 351 Q CA 1.749 57.605 55.803 0.088 0.000 0.850 351 Q CB -0.319 28.464 28.738 0.075 0.000 0.901 351 Q HN 0.789 nan 8.270 nan 0.000 0.429 352 S N 0.777 116.493 115.700 0.028 0.000 2.406 352 S HA -0.115 4.349 4.470 -0.009 0.000 0.228 352 S C 1.249 175.849 174.600 -0.000 0.000 1.020 352 S CA 0.971 59.157 58.200 -0.023 0.000 0.965 352 S CB -0.120 63.059 63.200 -0.036 0.000 0.798 352 S HN 0.338 nan 8.310 nan 0.000 0.488 353 D N 1.805 122.235 120.400 0.050 0.000 2.097 353 D HA -0.048 4.587 4.640 -0.009 0.000 0.195 353 D C 1.849 178.280 176.300 0.218 0.000 0.989 353 D CA 0.893 54.951 54.000 0.096 0.000 0.827 353 D CB -0.341 40.519 40.800 0.100 0.000 0.966 353 D HN 0.317 nan 8.370 nan 0.000 0.456 354 L N 0.557 121.924 121.223 0.241 0.000 2.141 354 L HA -0.076 4.259 4.340 -0.009 0.000 0.209 354 L C 2.473 179.430 176.870 0.145 0.000 1.094 354 L CA 0.873 55.846 54.840 0.221 0.000 0.763 354 L CB -0.327 41.841 42.059 0.182 0.000 0.908 354 L HN -0.040 nan 8.230 nan 0.000 0.437 355 A N 0.044 122.902 122.820 0.064 0.000 2.015 355 A HA -0.169 4.145 4.320 -0.009 0.000 0.219 355 A C 2.312 179.893 177.584 -0.006 0.000 1.163 355 A CA 1.342 53.362 52.037 -0.029 0.000 0.646 355 A CB -0.208 18.553 19.000 -0.398 0.000 0.806 355 A HN 0.313 nan 8.150 nan 0.000 0.448 356 K N -0.851 119.550 120.400 0.003 0.000 2.031 356 K HA -0.025 4.290 4.320 -0.009 0.000 0.205 356 K C 1.913 178.560 176.600 0.079 0.000 1.049 356 K CA 1.199 57.495 56.287 0.016 0.000 0.939 356 K CB -0.347 32.149 32.500 -0.008 0.000 0.717 356 K HN 0.378 nan 8.250 nan 0.000 0.438 357 L N 1.437 122.743 121.223 0.139 0.000 2.042 357 L HA -0.213 4.121 4.340 -0.009 0.000 0.210 357 L C 2.363 179.316 176.870 0.139 0.000 1.076 357 L CA 2.269 57.208 54.840 0.164 0.000 0.749 357 L CB -0.819 41.373 42.059 0.222 0.000 0.893 357 L HN 0.354 nan 8.230 nan 0.000 0.432 358 T N -4.487 110.166 114.554 0.164 0.000 2.814 358 T HA -0.163 4.182 4.350 -0.009 0.000 0.254 358 T C 1.683 176.536 174.700 0.255 0.000 1.037 358 T CA 1.055 63.267 62.100 0.187 0.000 1.143 358 T CB -0.774 68.221 68.868 0.210 0.000 0.866 358 T HN 0.601 nan 8.240 nan 0.000 0.431 359 W N 1.518 122.873 121.300 0.093 0.000 3.517 359 W HA 0.346 5.005 4.660 -0.000 0.000 0.234 359 W C 1.958 178.530 176.519 0.089 0.000 0.972 359 W CA -0.048 57.370 57.345 0.122 0.000 2.002 359 W CB 0.375 29.994 29.460 0.265 0.000 1.018 359 W HN 0.146 nan 8.180 nan 0.000 0.712 360 K N 0.782 121.307 120.400 0.209 0.000 2.063 360 K HA -0.194 4.120 4.320 -0.009 0.000 0.208 360 K C 1.460 178.035 176.600 -0.042 0.000 1.048 360 K CA 1.785 58.113 56.287 0.069 0.000 0.928 360 K CB -0.267 32.245 32.500 0.021 0.000 0.713 360 K HN 0.042 nan 8.250 nan 0.000 0.442 361 N N 1.033 119.711 118.700 -0.038 0.000 2.120 361 N HA -0.131 4.603 4.740 -0.009 0.000 0.188 361 N C 1.773 177.248 175.510 -0.059 0.000 1.024 361 N CA 1.422 54.442 53.050 -0.050 0.000 0.852 361 N CB -0.432 38.035 38.487 -0.033 0.000 1.003 361 N HN 0.188 nan 8.380 nan 0.000 0.424 362 A N 0.757 123.525 122.820 -0.088 0.000 1.902 362 A HA -0.088 4.226 4.320 -0.009 0.000 0.217 362 A C 2.494 180.002 177.584 -0.126 0.000 1.181 362 A CA 1.410 53.394 52.037 -0.088 0.000 0.623 362 A CB -0.785 18.154 19.000 -0.103 0.000 0.818 362 A HN 0.116 nan 8.150 nan 0.000 0.443 363 V N 0.001 119.762 119.914 -0.256 0.000 2.358 363 V HA -0.223 3.891 4.120 -0.009 0.000 0.246 363 V C 2.632 178.686 176.094 -0.067 0.000 1.047 363 V CA 2.133 64.307 62.300 -0.209 0.000 1.035 363 V CB -0.814 30.845 31.823 -0.274 0.000 0.658 363 V HN 0.658 nan 8.190 nan 0.000 0.452 364 R N 0.023 120.495 120.500 -0.047 0.000 2.073 364 R HA -0.141 4.193 4.340 -0.009 0.000 0.234 364 R C 2.238 178.542 176.300 0.006 0.000 1.134 364 R CA 1.786 57.881 56.100 -0.009 0.000 0.952 364 R CB -0.328 29.964 30.300 -0.014 0.000 0.850 364 R HN 0.393 nan 8.270 nan 0.000 0.433 365 V N 1.431 121.348 119.914 0.004 0.000 2.343 365 V HA -0.240 3.875 4.120 -0.009 0.000 0.247 365 V C 2.290 178.408 176.094 0.040 0.000 1.051 365 V CA 1.519 63.834 62.300 0.025 0.000 1.036 365 V CB -0.468 31.369 31.823 0.023 0.000 0.654 365 V HN 0.340 nan 8.190 nan 0.000 0.451 366 L N 0.434 121.686 121.223 0.047 0.000 2.093 366 L HA -0.152 4.183 4.340 -0.009 0.000 0.208 366 L C 2.235 179.143 176.870 0.063 0.000 1.085 366 L CA 2.201 57.089 54.840 0.080 0.000 0.755 366 L CB -0.918 41.200 42.059 0.099 0.000 0.904 366 L HN 0.452 nan 8.230 nan 0.000 0.435 367 D N -0.579 119.846 120.400 0.041 0.000 2.117 367 D HA -0.218 4.417 4.640 -0.009 0.000 0.197 367 D C 1.907 178.231 176.300 0.041 0.000 0.987 367 D CA 1.282 55.307 54.000 0.042 0.000 0.829 367 D CB 0.364 41.184 40.800 0.035 0.000 0.961 367 D HN 0.462 nan 8.370 nan 0.000 0.460 368 A N 1.118 123.960 122.820 0.037 0.000 1.902 368 A HA -0.010 4.304 4.320 -0.009 0.000 0.217 368 A C 2.466 180.070 177.584 0.034 0.000 1.181 368 A CA 2.132 54.189 52.037 0.033 0.000 0.623 368 A CB -0.792 18.228 19.000 0.033 0.000 0.818 368 A HN 0.358 nan 8.150 nan 0.000 0.443 369 A N -0.138 122.708 122.820 0.044 0.000 1.933 369 A HA -0.182 4.133 4.320 -0.009 0.000 0.218 369 A C 1.898 179.509 177.584 0.045 0.000 1.175 369 A CA 1.719 53.783 52.037 0.046 0.000 0.628 369 A CB -0.517 18.527 19.000 0.073 0.000 0.814 369 A HN 0.646 nan 8.150 nan 0.000 0.444 370 E N -0.641 119.594 120.200 0.059 0.000 2.072 370 E HA -0.199 4.146 4.350 -0.009 0.000 0.191 370 E C 1.713 178.334 176.600 0.034 0.000 0.985 370 E CA 1.161 57.596 56.400 0.058 0.000 0.801 370 E CB -0.168 29.573 29.700 0.068 0.000 0.750 370 E HN 0.673 nan 8.360 nan 0.000 0.452 371 D N 0.016 120.434 120.400 0.030 0.000 2.097 371 D HA -0.131 4.504 4.640 -0.009 0.000 0.195 371 D C 1.889 178.195 176.300 0.010 0.000 0.989 371 D CA 0.796 54.808 54.000 0.020 0.000 0.827 371 D CB 0.130 40.943 40.800 0.022 0.000 0.966 371 D HN -0.063 nan 8.370 nan 0.000 0.456 372 V N -0.066 119.852 119.914 0.007 0.000 2.343 372 V HA -0.206 3.908 4.120 -0.009 0.000 0.247 372 V C 2.509 178.593 176.094 -0.016 0.000 1.051 372 V CA 1.822 64.120 62.300 -0.004 0.000 1.036 372 V CB -0.699 31.121 31.823 -0.005 0.000 0.654 372 V HN 0.263 nan 8.190 nan 0.000 0.451 373 S N -0.364 115.325 115.700 -0.018 0.000 2.368 373 S HA -0.226 4.238 4.470 -0.009 0.000 0.225 373 S C 2.187 176.768 174.600 -0.031 0.000 1.030 373 S CA 1.560 59.736 58.200 -0.041 0.000 0.999 373 S CB -0.259 62.910 63.200 -0.052 0.000 0.844 373 S HN 0.555 nan 8.310 nan 0.000 0.459 374 R N -0.025 120.468 120.500 -0.011 0.000 2.091 374 R HA -0.076 4.259 4.340 -0.009 0.000 0.238 374 R C 2.603 178.897 176.300 -0.011 0.000 1.136 374 R CA 1.385 57.481 56.100 -0.006 0.000 0.959 374 R CB -0.972 29.331 30.300 0.006 0.000 0.856 374 R HN 0.564 nan 8.270 nan 0.000 0.437 375 G N 0.831 109.624 108.800 -0.011 0.000 2.404 375 G HA2 -0.203 3.752 3.960 -0.009 0.000 0.215 375 G HA3 -0.203 3.752 3.960 -0.009 0.000 0.215 375 G C 1.441 176.329 174.900 -0.020 0.000 1.174 375 G CA 0.350 45.443 45.100 -0.012 0.000 0.780 375 G HN 0.127 nan 8.290 nan 0.000 0.537 376 L N -0.353 120.853 121.223 -0.028 0.000 2.093 376 L HA 0.034 4.368 4.340 -0.009 0.000 0.208 376 L C 3.109 179.955 176.870 -0.040 0.000 1.085 376 L CA 0.689 55.507 54.840 -0.037 0.000 0.755 376 L CB -0.281 41.749 42.059 -0.048 0.000 0.904 376 L HN 0.130 nan 8.230 nan 0.000 0.435 377 R N -0.080 120.395 120.500 -0.042 0.000 2.148 377 R HA -0.072 4.262 4.340 -0.009 0.000 0.227 377 R C 2.283 178.567 176.300 -0.027 0.000 1.103 377 R CA 1.151 57.227 56.100 -0.040 0.000 0.983 377 R CB -0.274 30.000 30.300 -0.043 0.000 0.874 377 R HN 0.326 nan 8.270 nan 0.000 0.451 378 A N 0.523 123.331 122.820 -0.020 0.000 2.072 378 A HA 0.123 4.438 4.320 -0.009 0.000 0.216 378 A C 2.123 179.698 177.584 -0.015 0.000 1.156 378 A CA 1.075 53.104 52.037 -0.014 0.000 0.701 378 A CB -0.070 18.925 19.000 -0.009 0.000 0.816 378 A HN 0.332 nan 8.150 nan 0.000 0.458 379 A N -0.115 122.694 122.820 -0.018 0.000 1.975 379 A HA 0.298 4.613 4.320 -0.009 0.000 0.215 379 A C 1.232 178.804 177.584 -0.019 0.000 1.170 379 A CA 0.990 53.017 52.037 -0.017 0.000 0.656 379 A CB -0.029 18.960 19.000 -0.019 0.000 0.821 379 A HN 0.704 nan 8.150 nan 0.000 0.449 380 R N -3.004 117.482 120.500 -0.024 0.000 2.733 380 R HA 0.557 4.892 4.340 -0.009 0.000 0.272 380 R C 0.090 176.373 176.300 -0.028 0.000 1.029 380 R CA -0.348 55.737 56.100 -0.025 0.000 0.888 380 R CB 0.276 30.559 30.300 -0.028 0.000 1.251 380 R HN 0.128 nan 8.270 nan 0.000 0.464 381 G N 0.537 109.321 108.800 -0.026 0.000 2.535 381 G HA2 0.547 4.501 3.960 -0.009 0.000 0.303 381 G HA3 0.547 4.501 3.960 -0.009 0.000 0.303 381 G C -2.240 172.639 174.900 -0.036 0.000 1.237 381 G CA -1.549 43.534 45.100 -0.027 0.000 0.986 381 G HN 0.549 nan 8.290 nan 0.000 0.494 382 P HA 0.145 nan 4.420 nan 0.000 0.272 382 P C -0.080 177.196 177.300 -0.040 0.000 1.230 382 P CA -0.129 62.944 63.100 -0.046 0.000 0.788 382 P CB 1.270 32.946 31.700 -0.041 0.000 0.949 383 S N 0.940 116.610 115.700 -0.050 0.000 2.565 383 S HA 0.111 4.575 4.470 -0.009 0.000 0.274 383 S C 0.804 175.392 174.600 -0.020 0.000 1.309 383 S CA -0.393 57.783 58.200 -0.041 0.000 1.043 383 S CB -0.510 62.650 63.200 -0.066 0.000 0.939 383 S HN 0.493 nan 8.310 nan 0.000 0.504 384 N N 2.598 121.296 118.700 -0.004 0.000 2.234 384 N HA 0.324 5.058 4.740 -0.009 0.000 0.227 384 N C -0.071 175.458 175.510 0.031 0.000 1.151 384 N CA -0.060 52.997 53.050 0.012 0.000 0.865 384 N CB 0.402 38.893 38.487 0.006 0.000 1.066 384 N HN 0.677 nan 8.380 nan 0.000 0.515 385 A N 0.037 122.883 122.820 0.044 0.000 2.425 385 A HA 0.454 4.768 4.320 -0.009 0.000 0.242 385 A C 0.617 178.296 177.584 0.158 0.000 1.077 385 A CA 0.079 52.167 52.037 0.085 0.000 0.781 385 A CB -0.035 19.016 19.000 0.086 0.000 1.020 385 A HN 0.430 nan 8.150 nan 0.000 0.494 386 T N -0.743 113.876 114.554 0.108 0.000 2.942 386 T HA 0.494 4.838 4.350 -0.009 0.000 0.289 386 T C 1.015 175.624 174.700 -0.151 0.000 1.044 386 T CA -0.283 61.817 62.100 0.000 0.000 1.023 386 T CB 1.003 69.841 68.868 -0.050 0.000 1.123 386 T HN 0.570 nan 8.240 nan 0.000 0.512 387 I N 0.293 120.478 120.570 -0.642 0.000 2.493 387 I HA -0.070 4.095 4.170 -0.009 0.000 0.254 387 I C 1.978 177.943 176.117 -0.254 0.000 1.160 387 I CA 1.398 62.215 61.300 -0.805 0.000 1.445 387 I CB -0.030 37.334 38.000 -1.060 0.000 1.086 387 I HN 0.715 nan 8.210 nan 0.000 0.433 388 E N 0.693 120.789 120.200 -0.173 0.000 2.072 388 E HA -0.247 4.097 4.350 -0.009 0.000 0.191 388 E C 2.142 178.721 176.600 -0.034 0.000 0.985 388 E CA 1.322 57.675 56.400 -0.078 0.000 0.801 388 E CB -0.219 29.445 29.700 -0.060 0.000 0.750 388 E HN 0.576 nan 8.360 nan 0.000 0.452 389 Q N -0.176 119.611 119.800 -0.021 0.000 2.050 389 Q HA -0.066 4.268 4.340 -0.009 0.000 0.202 389 Q C 2.191 178.210 176.000 0.033 0.000 0.980 389 Q CA 1.096 56.905 55.803 0.011 0.000 0.840 389 Q CB -0.084 28.667 28.738 0.022 0.000 0.898 389 Q HN 0.292 nan 8.270 nan 0.000 0.424 390 L N -0.076 121.185 121.223 0.063 0.000 2.209 390 L HA 0.021 4.355 4.340 -0.009 0.000 0.207 390 L C 0.403 177.325 176.870 0.086 0.000 1.094 390 L CA 0.225 55.122 54.840 0.095 0.000 0.790 390 L CB -0.022 42.145 42.059 0.179 0.000 0.932 390 L HN 0.129 nan 8.230 nan 0.000 0.447 391 D N 0.000 120.441 120.400 0.069 0.000 6.856 391 D HA 0.000 4.634 4.640 -0.009 0.000 0.175 391 D CA 0.000 54.039 54.000 0.065 0.000 0.868 391 D CB 0.000 40.850 40.800 0.084 0.000 0.688 391 D HN 0.000 nan 8.370 nan 0.000 0.683