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 2a8z_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFNNNPSSVG AYSSGTYRNL AQEMGKTNIQ QKVNSTFDNM FGYNNTQQLY DATA SEQUENCE YPYTENGVYK AHYIKAINPD EGDDIRTEGQ SWGMTAAVML NKQEEFDNLW DATA SEQUENCE RFAKAYQKNP DNHPDAKKQG VYAWKLKLNQ NGFVYKVDEG PAPAGEEYFA DATA SEQUENCE FALLNASARW GNSGEFNYYN DAITMLNTIK NKLMENQIIR FSPYIDNLTD DATA SEQUENCE PSYHIPAFYD YFANNVTNQA DKNYWRQVAT KSRTLLKNHF TKVSGSPHWN DATA SEQUENCE LPTFLSRLDG SPVIGYIFNG QANPGQWYEF DAWRVIMNVG LDAHLMGAQA DATA SEQUENCE WHKSAVNKAL GFLSYAKTNN SKNcYEQVYS YGGAQNRGcA GEGQKAANAV DATA SEQUENCE ALLASTNAGQ ANEFFNEFWS LSQPTGDYRY YNGSLYMLAM LHVSGNFKFY DATA SEQUENCE NNTF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 2 F N 2.932 122.800 119.950 -0.136 0.000 2.572 2 F HA 0.417 4.942 4.527 -0.004 0.000 0.370 2 F C 0.538 176.260 175.800 -0.129 0.000 1.103 2 F CA 0.051 57.955 58.000 -0.160 0.000 1.286 2 F CB 0.636 39.544 39.000 -0.153 0.000 1.105 2 F HN 0.593 nan 8.300 nan 0.000 0.583 3 N N 5.445 123.569 118.700 -0.961 0.000 2.719 3 N HA 0.018 4.755 4.740 -0.005 0.000 0.243 3 N C 0.553 175.324 175.510 -1.232 0.000 1.104 3 N CA -0.276 52.273 53.050 -0.836 0.000 0.981 3 N CB -0.424 37.768 38.487 -0.492 0.000 1.290 3 N HN 0.702 nan 8.380 nan 0.000 0.513 4 N N 1.936 120.051 118.700 -0.975 0.000 2.571 4 N HA -0.115 4.622 4.740 -0.005 0.000 0.189 4 N C -0.518 174.805 175.510 -0.311 0.000 1.154 4 N CA 0.239 52.920 53.050 -0.616 0.000 0.907 4 N CB -0.115 38.265 38.487 -0.179 0.000 0.977 4 N HN 0.435 nan 8.380 nan 0.000 0.449 5 N N 1.276 119.784 118.700 -0.320 0.000 2.790 5 N HA 0.287 5.024 4.740 -0.005 0.000 0.256 5 N C -2.891 172.489 175.510 -0.217 0.000 1.409 5 N CA -1.613 51.312 53.050 -0.208 0.000 0.799 5 N CB 1.141 39.536 38.487 -0.154 0.000 1.170 5 N HN -0.052 nan 8.380 nan 0.000 0.507 6 P HA 0.007 nan 4.420 nan 0.000 0.266 6 P C -0.073 177.128 177.300 -0.164 0.000 1.195 6 P CA 0.011 62.986 63.100 -0.207 0.000 0.768 6 P CB 0.921 32.498 31.700 -0.205 0.000 0.838 7 S N 1.544 117.156 115.700 -0.147 0.000 2.549 7 S HA 0.047 4.514 4.470 -0.005 0.000 0.286 7 S C 1.479 176.009 174.600 -0.118 0.000 1.314 7 S CA 0.044 58.172 58.200 -0.119 0.000 1.062 7 S CB -0.145 62.991 63.200 -0.107 0.000 0.865 7 S HN 0.486 nan 8.310 nan 0.000 0.498 8 S N 3.567 119.212 115.700 -0.092 0.000 2.561 8 S HA 0.093 4.560 4.470 -0.005 0.000 0.225 8 S C 0.428 174.993 174.600 -0.059 0.000 0.977 8 S CA -0.232 57.924 58.200 -0.073 0.000 0.926 8 S CB -0.243 62.931 63.200 -0.044 0.000 0.769 8 S HN 0.464 nan 8.310 nan 0.000 0.533 9 V N 1.975 121.847 119.914 -0.070 0.000 2.481 9 V HA 0.654 4.771 4.120 -0.005 0.000 0.286 9 V C 1.101 177.137 176.094 -0.096 0.000 1.042 9 V CA -0.442 61.817 62.300 -0.069 0.000 0.928 9 V CB 1.083 32.864 31.823 -0.070 0.000 0.986 9 V HN 0.453 nan 8.190 nan 0.000 0.462 10 G N 2.304 111.048 108.800 -0.094 0.000 2.537 10 G HA2 0.448 4.406 3.960 -0.005 0.000 0.273 10 G HA3 0.448 4.406 3.960 -0.005 0.000 0.273 10 G C 0.993 175.764 174.900 -0.215 0.000 1.189 10 G CA 0.115 45.134 45.100 -0.136 0.000 0.881 10 G HN 1.017 nan 8.290 nan 0.000 0.535 11 A N 0.009 122.609 122.820 -0.366 0.000 2.019 11 A HA -0.059 4.259 4.320 -0.005 0.000 0.219 11 A C 1.948 179.134 177.584 -0.663 0.000 1.164 11 A CA 1.560 53.189 52.037 -0.681 0.000 0.644 11 A CB -0.535 17.742 19.000 -1.206 0.000 0.805 11 A HN 0.746 nan 8.150 nan 0.000 0.449 12 Y N 0.741 120.721 120.300 -0.533 0.000 2.133 12 Y HA -0.097 4.450 4.550 -0.004 0.000 0.287 12 Y C 2.740 178.566 175.900 -0.124 0.000 1.134 12 Y CA 1.320 59.249 58.100 -0.284 0.000 1.133 12 Y CB -0.811 37.551 38.460 -0.164 0.000 0.987 12 Y HN 0.293 nan 8.280 nan 0.000 0.502 13 S N -0.449 115.138 115.700 -0.189 0.000 2.345 13 S HA -0.156 4.311 4.470 -0.005 0.000 0.220 13 S C 2.243 176.747 174.600 -0.161 0.000 1.031 13 S CA 1.614 59.679 58.200 -0.224 0.000 0.996 13 S CB -0.653 62.460 63.200 -0.145 0.000 0.882 13 S HN 0.685 nan 8.310 nan 0.000 0.445 14 S N 0.390 115.997 115.700 -0.155 0.000 2.453 14 S HA 0.152 4.620 4.470 -0.005 0.000 0.231 14 S C 1.663 176.186 174.600 -0.129 0.000 1.005 14 S CA 1.206 59.326 58.200 -0.134 0.000 0.949 14 S CB -0.536 62.583 63.200 -0.136 0.000 0.774 14 S HN 0.884 nan 8.310 nan 0.000 0.510 15 G N 0.232 108.932 108.800 -0.168 0.000 2.189 15 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.267 15 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.267 15 G C 0.191 175.041 174.900 -0.083 0.000 0.975 15 G CA 0.596 45.644 45.100 -0.086 0.000 0.644 15 G HN 0.657 nan 8.290 nan 0.000 0.537 16 T N 1.127 115.563 114.554 -0.198 0.000 2.832 16 T HA 0.522 4.869 4.350 -0.005 0.000 0.313 16 T C -0.469 174.115 174.700 -0.194 0.000 1.035 16 T CA -0.238 61.796 62.100 -0.109 0.000 0.950 16 T CB 0.316 69.136 68.868 -0.080 0.000 0.984 16 T HN 0.234 nan 8.240 nan 0.000 0.486 17 Y N 2.481 122.783 120.300 0.003 0.000 2.316 17 Y HA 0.365 4.913 4.550 -0.005 0.000 0.331 17 Y C 1.347 177.357 175.900 0.183 0.000 1.083 17 Y CA -0.890 57.262 58.100 0.088 0.000 1.206 17 Y CB 0.680 39.153 38.460 0.022 0.000 1.195 17 Y HN 0.346 nan 8.280 nan 0.000 0.497 18 R N 1.851 122.642 120.500 0.485 0.000 2.694 18 R HA 0.034 4.371 4.340 -0.005 0.000 0.268 18 R C -0.100 176.258 176.300 0.096 0.000 1.061 18 R CA -0.222 55.944 56.100 0.110 0.000 1.133 18 R CB 0.310 30.486 30.300 -0.206 0.000 1.020 18 R HN 0.534 nan 8.270 nan 0.000 0.475 19 N N 3.217 121.923 118.700 0.011 0.000 2.898 19 N HA 0.008 4.745 4.740 -0.005 0.000 0.245 19 N C 0.542 175.999 175.510 -0.090 0.000 1.185 19 N CA -0.187 52.863 53.050 0.000 0.000 0.879 19 N CB 0.709 39.201 38.487 0.009 0.000 1.157 19 N HN 0.450 nan 8.380 nan 0.000 0.503 20 L N 3.828 124.983 121.223 -0.113 0.000 1.978 20 L HA -0.188 4.149 4.340 -0.005 0.000 0.218 20 L C 2.092 178.690 176.870 -0.453 0.000 1.075 20 L CA 2.500 57.201 54.840 -0.232 0.000 0.767 20 L CB -1.005 40.956 42.059 -0.164 0.000 0.890 20 L HN 0.526 nan 8.230 nan 0.000 0.434 21 A N -1.386 121.215 122.820 -0.366 0.000 1.903 21 A HA -0.357 3.960 4.320 -0.005 0.000 0.219 21 A C 2.306 179.635 177.584 -0.426 0.000 1.191 21 A CA 2.283 54.012 52.037 -0.512 0.000 0.638 21 A CB -0.860 17.866 19.000 -0.457 0.000 0.823 21 A HN 0.702 nan 8.150 nan 0.000 0.451 22 Q N -0.741 118.917 119.800 -0.237 0.000 2.030 22 Q HA -0.250 4.087 4.340 -0.005 0.000 0.204 22 Q C 2.106 178.002 176.000 -0.174 0.000 0.986 22 Q CA 2.005 57.716 55.803 -0.154 0.000 0.843 22 Q CB -0.209 28.480 28.738 -0.081 0.000 0.904 22 Q HN 0.814 nan 8.270 nan 0.000 0.420 23 E N -0.174 119.914 120.200 -0.185 0.000 2.097 23 E HA -0.220 4.127 4.350 -0.005 0.000 0.196 23 E C 1.703 178.201 176.600 -0.171 0.000 1.000 23 E CA 1.146 57.455 56.400 -0.151 0.000 0.804 23 E CB -0.098 29.528 29.700 -0.124 0.000 0.740 23 E HN 0.358 nan 8.360 nan 0.000 0.454 24 M N -0.662 118.742 119.600 -0.328 0.000 2.700 24 M HA 0.025 4.502 4.480 -0.005 0.000 0.249 24 M C 1.472 177.654 176.300 -0.196 0.000 1.082 24 M CA 1.114 56.208 55.300 -0.344 0.000 1.077 24 M CB -0.700 31.448 32.600 -0.753 0.000 1.477 24 M HN 0.380 nan 8.290 nan 0.000 0.529 25 G N -0.256 108.449 108.800 -0.158 0.000 2.176 25 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.253 25 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.253 25 G C 0.514 175.376 174.900 -0.063 0.000 0.979 25 G CA 0.080 45.130 45.100 -0.084 0.000 0.641 25 G HN 0.375 nan 8.290 nan 0.000 0.530 26 K N 0.819 121.146 120.400 -0.123 0.000 2.143 26 K HA 0.587 4.905 4.320 -0.005 0.000 0.239 26 K C 0.830 177.451 176.600 0.034 0.000 1.048 26 K CA 0.882 57.136 56.287 -0.054 0.000 0.867 26 K CB 0.089 32.408 32.500 -0.301 0.000 1.088 26 K HN 0.808 nan 8.250 nan 0.000 0.510 27 T N -5.736 108.915 114.554 0.160 0.000 2.816 27 T HA 0.357 4.705 4.350 -0.005 0.000 0.299 27 T C 0.382 175.218 174.700 0.227 0.000 1.230 27 T CA -0.090 62.102 62.100 0.153 0.000 1.007 27 T CB 0.704 69.643 68.868 0.118 0.000 1.289 27 T HN 0.762 nan 8.240 nan 0.000 0.508 28 N N -0.512 118.286 118.700 0.163 0.000 2.696 28 N HA -0.204 4.533 4.740 -0.005 0.000 0.249 28 N C 1.054 176.697 175.510 0.223 0.000 1.090 28 N CA 1.332 54.477 53.050 0.157 0.000 0.716 28 N CB -2.343 36.218 38.487 0.123 0.000 1.020 28 N HN 0.781 nan 8.380 nan 0.000 0.548 29 I N -0.994 119.740 120.570 0.273 0.000 2.179 29 I HA -0.303 3.864 4.170 -0.005 0.000 0.242 29 I C 2.553 178.837 176.117 0.277 0.000 1.088 29 I CA 1.546 63.083 61.300 0.393 0.000 1.357 29 I CB -0.114 38.057 38.000 0.285 0.000 1.051 29 I HN 0.511 nan 8.210 nan 0.000 0.409 30 Q N 0.559 120.465 119.800 0.177 0.000 2.124 30 Q HA -0.244 4.093 4.340 -0.005 0.000 0.202 30 Q C 2.471 178.538 176.000 0.111 0.000 0.977 30 Q CA 2.204 58.083 55.803 0.127 0.000 0.850 30 Q CB -0.940 27.849 28.738 0.084 0.000 0.901 30 Q HN 0.725 nan 8.270 nan 0.000 0.429 31 Q N 1.669 121.533 119.800 0.106 0.000 2.014 31 Q HA -0.229 4.108 4.340 -0.005 0.000 0.207 31 Q C 2.017 178.067 176.000 0.083 0.000 0.993 31 Q CA 2.300 58.152 55.803 0.082 0.000 0.850 31 Q CB -0.802 27.979 28.738 0.072 0.000 0.916 31 Q HN 0.472 nan 8.270 nan 0.000 0.417 32 K N -0.473 119.981 120.400 0.090 0.000 2.020 32 K HA -0.153 4.164 4.320 -0.005 0.000 0.212 32 K C 2.143 178.798 176.600 0.091 0.000 1.050 32 K CA 1.831 58.140 56.287 0.037 0.000 0.929 32 K CB -0.565 31.888 32.500 -0.079 0.000 0.714 32 K HN 0.359 nan 8.250 nan 0.000 0.443 33 V N 2.074 122.077 119.914 0.148 0.000 2.324 33 V HA -0.321 3.796 4.120 -0.005 0.000 0.250 33 V C 2.032 178.216 176.094 0.149 0.000 1.060 33 V CA 2.124 64.519 62.300 0.159 0.000 1.042 33 V CB -0.698 31.221 31.823 0.159 0.000 0.650 33 V HN 0.408 nan 8.190 nan 0.000 0.450 34 N N 0.595 119.364 118.700 0.115 0.000 2.148 34 N HA -0.111 4.626 4.740 -0.005 0.000 0.186 34 N C 2.254 177.851 175.510 0.144 0.000 1.031 34 N CA 1.856 54.968 53.050 0.104 0.000 0.848 34 N CB -0.629 37.890 38.487 0.054 0.000 1.005 34 N HN 0.636 nan 8.380 nan 0.000 0.427 35 S N 0.443 116.207 115.700 0.108 0.000 2.374 35 S HA -0.170 4.297 4.470 -0.005 0.000 0.227 35 S C 2.036 176.713 174.600 0.129 0.000 1.037 35 S CA 1.888 60.146 58.200 0.097 0.000 1.024 35 S CB -1.067 62.166 63.200 0.055 0.000 0.861 35 S HN 0.231 nan 8.310 nan 0.000 0.456 36 T N 1.640 116.288 114.554 0.155 0.000 2.597 36 T HA -0.123 4.225 4.350 -0.005 0.000 0.267 36 T C 1.272 176.108 174.700 0.227 0.000 1.053 36 T CA 1.829 64.054 62.100 0.209 0.000 1.165 36 T CB -0.782 68.242 68.868 0.260 0.000 0.863 36 T HN 0.487 nan 8.240 nan 0.000 0.427 37 F N 2.107 122.126 119.950 0.114 0.000 2.069 37 F HA -0.172 4.352 4.527 -0.004 0.000 0.298 37 F C 2.133 178.020 175.800 0.144 0.000 1.113 37 F CA 1.684 59.748 58.000 0.107 0.000 1.214 37 F CB -0.431 38.533 39.000 -0.059 0.000 0.978 37 F HN 0.077 nan 8.300 nan 0.000 0.474 38 D N 0.251 120.846 120.400 0.325 0.000 2.106 38 D HA -0.209 4.428 4.640 -0.005 0.000 0.191 38 D C 1.929 178.294 176.300 0.108 0.000 0.997 38 D CA 1.560 55.693 54.000 0.221 0.000 0.834 38 D CB -0.656 40.238 40.800 0.157 0.000 0.956 38 D HN 0.295 nan 8.370 nan 0.000 0.448 39 N N 0.495 119.244 118.700 0.081 0.000 2.025 39 N HA -0.162 4.575 4.740 -0.005 0.000 0.194 39 N C 1.857 177.367 175.510 -0.001 0.000 1.044 39 N CA 0.703 53.773 53.050 0.034 0.000 0.851 39 N CB -0.629 37.873 38.487 0.026 0.000 1.036 39 N HN 0.247 nan 8.380 nan 0.000 0.422 40 M N -0.849 118.754 119.600 0.005 0.000 2.260 40 M HA -0.141 4.337 4.480 -0.005 0.000 0.261 40 M C 0.511 176.661 176.300 -0.250 0.000 1.066 40 M CA 1.638 56.894 55.300 -0.074 0.000 1.082 40 M CB -0.015 32.575 32.600 -0.016 0.000 1.388 40 M HN 0.032 nan 8.290 nan 0.000 0.419 41 F N -0.612 119.136 119.950 -0.336 0.000 2.706 41 F HA 0.360 4.884 4.527 -0.005 0.000 0.308 41 F C 1.350 177.028 175.800 -0.203 0.000 1.095 41 F CA -0.168 57.621 58.000 -0.352 0.000 1.244 41 F CB 0.084 38.623 39.000 -0.767 0.000 1.063 41 F HN 0.024 nan 8.300 nan 0.000 0.582 42 G N -0.864 107.901 108.800 -0.058 0.000 2.395 42 G HA2 0.232 4.189 3.960 -0.005 0.000 0.283 42 G HA3 0.232 4.189 3.960 -0.005 0.000 0.283 42 G C -1.145 173.656 174.900 -0.165 0.000 1.178 42 G CA -0.309 44.723 45.100 -0.114 0.000 0.837 42 G HN 0.048 nan 8.290 nan 0.000 0.518 43 Y N 1.702 121.998 120.300 -0.007 0.000 2.683 43 Y HA 0.095 4.642 4.550 -0.005 0.000 0.355 43 Y C 1.150 177.016 175.900 -0.058 0.000 1.199 43 Y CA -0.223 57.825 58.100 -0.085 0.000 1.654 43 Y CB 0.087 38.516 38.460 -0.052 0.000 1.361 43 Y HN 0.780 nan 8.280 nan 0.000 0.493 44 N N -1.043 117.686 118.700 0.048 0.000 2.039 44 N HA 0.046 4.783 4.740 -0.005 0.000 0.228 44 N C 0.438 175.976 175.510 0.046 0.000 1.369 44 N CA 0.303 53.380 53.050 0.044 0.000 0.806 44 N CB -0.732 37.774 38.487 0.030 0.000 1.190 44 N HN 0.354 nan 8.380 nan 0.000 0.506 45 N N -0.274 118.459 118.700 0.055 0.000 2.701 45 N HA -0.251 4.486 4.740 -0.005 0.000 0.257 45 N C 0.648 176.216 175.510 0.096 0.000 0.969 45 N CA 1.904 55.032 53.050 0.130 0.000 0.786 45 N CB -2.208 36.368 38.487 0.148 0.000 0.917 45 N HN 0.586 nan 8.380 nan 0.000 0.541 46 T N -2.153 112.441 114.554 0.067 0.000 3.409 46 T HA 0.117 4.464 4.350 -0.005 0.000 0.242 46 T C 1.612 176.335 174.700 0.038 0.000 1.000 46 T CA 0.922 63.049 62.100 0.046 0.000 1.180 46 T CB 0.053 68.936 68.868 0.026 0.000 1.210 46 T HN 0.480 nan 8.240 nan 0.000 0.373 47 Q N 0.940 120.751 119.800 0.018 0.000 2.392 47 Q HA 0.296 4.634 4.340 -0.005 0.000 0.219 47 Q C 0.847 176.859 176.000 0.021 0.000 0.895 47 Q CA -0.010 55.798 55.803 0.007 0.000 0.929 47 Q CB 0.262 28.989 28.738 -0.020 0.000 1.077 47 Q HN 0.449 nan 8.270 nan 0.000 0.532 48 Q N 0.665 120.469 119.800 0.007 0.000 2.342 48 Q HA -0.104 4.233 4.340 -0.005 0.000 0.330 48 Q C -0.051 176.004 176.000 0.092 0.000 1.117 48 Q CA 0.750 56.527 55.803 -0.044 0.000 1.010 48 Q CB 0.396 29.041 28.738 -0.155 0.000 1.204 48 Q HN 0.385 nan 8.270 nan 0.000 0.400 49 L N 3.387 124.620 121.223 0.017 0.000 3.227 49 L HA 0.184 4.522 4.340 -0.005 0.000 0.287 49 L C -0.101 176.840 176.870 0.120 0.000 1.161 49 L CA -0.404 54.535 54.840 0.166 0.000 1.048 49 L CB 0.372 42.486 42.059 0.092 0.000 1.541 49 L HN 0.655 nan 8.230 nan 0.000 0.590 50 Y N 1.508 121.579 120.300 -0.383 0.000 2.584 50 Y HA 0.235 4.782 4.550 -0.005 0.000 0.351 50 Y C -0.937 174.788 175.900 -0.290 0.000 1.030 50 Y CA -0.267 57.564 58.100 -0.449 0.000 1.332 50 Y CB 0.084 38.045 38.460 -0.830 0.000 1.148 50 Y HN -0.070 nan 8.280 nan 0.000 0.528 51 Y N 7.459 127.396 120.300 -0.605 0.000 2.409 51 Y HA 0.372 4.919 4.550 -0.005 0.000 0.343 51 Y C -2.261 173.133 175.900 -0.844 0.000 0.973 51 Y CA -3.027 54.689 58.100 -0.639 0.000 1.064 51 Y CB 1.667 39.703 38.460 -0.707 0.000 1.207 51 Y HN 0.514 nan 8.280 nan 0.000 0.452 52 P HA 0.026 nan 4.420 nan 0.000 0.275 52 P C -1.296 175.950 177.300 -0.090 0.000 1.227 52 P CA 0.015 62.639 63.100 -0.794 0.000 0.781 52 P CB 0.862 32.356 31.700 -0.343 0.000 0.906 53 Y N 3.112 123.350 120.300 -0.103 0.000 2.345 53 Y HA 0.394 4.941 4.550 -0.005 0.000 0.331 53 Y C -0.469 175.392 175.900 -0.065 0.000 0.959 53 Y CA -0.493 57.664 58.100 0.095 0.000 1.204 53 Y CB 0.683 39.401 38.460 0.430 0.000 1.135 53 Y HN 0.289 nan 8.280 nan 0.000 0.477 54 T N 3.045 117.326 114.554 -0.454 0.000 2.902 54 T HA 0.555 4.902 4.350 -0.005 0.000 0.283 54 T C -0.692 173.598 174.700 -0.684 0.000 1.009 54 T CA -1.010 60.815 62.100 -0.460 0.000 1.051 54 T CB 2.010 70.763 68.868 -0.192 0.000 0.999 54 T HN 0.657 nan 8.240 nan 0.000 0.474 55 E N 1.593 121.517 120.200 -0.459 0.000 2.216 55 E HA 0.279 4.626 4.350 -0.005 0.000 0.260 55 E C -0.504 176.033 176.600 -0.104 0.000 0.880 55 E CA -0.915 55.310 56.400 -0.291 0.000 0.765 55 E CB 0.948 30.547 29.700 -0.168 0.000 1.174 55 E HN 0.649 nan 8.360 nan 0.000 0.417 56 N N 2.108 120.758 118.700 -0.083 0.000 2.708 56 N HA -0.226 4.512 4.740 -0.005 0.000 0.249 56 N C 0.637 176.119 175.510 -0.046 0.000 1.097 56 N CA 1.420 54.460 53.050 -0.016 0.000 0.710 56 N CB -1.196 37.334 38.487 0.072 0.000 1.032 56 N HN 1.026 nan 8.380 nan 0.000 0.551 57 G N -2.438 106.306 108.800 -0.094 0.000 2.168 57 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.257 57 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.257 57 G C -0.039 174.847 174.900 -0.025 0.000 0.997 57 G CA 0.424 45.487 45.100 -0.062 0.000 0.708 57 G HN 0.511 nan 8.290 nan 0.000 0.520 58 V N 0.817 120.712 119.914 -0.031 0.000 2.347 58 V HA 0.467 4.585 4.120 -0.005 0.000 0.280 58 V C 0.422 176.524 176.094 0.014 0.000 1.021 58 V CA -1.262 61.048 62.300 0.017 0.000 0.847 58 V CB 1.194 33.030 31.823 0.022 0.000 0.990 58 V HN 0.397 nan 8.190 nan 0.000 0.444 59 Y N 6.280 126.572 120.300 -0.014 0.000 2.712 59 Y HA 0.052 4.599 4.550 -0.005 0.000 0.333 59 Y C 1.100 177.034 175.900 0.057 0.000 1.225 59 Y CA 0.748 58.857 58.100 0.015 0.000 1.499 59 Y CB 0.573 39.073 38.460 0.068 0.000 1.288 59 Y HN 0.583 nan 8.280 nan 0.000 0.575 60 K N 4.593 124.452 120.400 -0.902 0.000 2.363 60 K HA 0.519 4.836 4.320 -0.005 0.000 0.215 60 K C -0.072 176.253 176.600 -0.459 0.000 1.179 60 K CA 0.761 56.781 56.287 -0.444 0.000 0.856 60 K CB 0.015 32.458 32.500 -0.095 0.000 1.371 60 K HN 0.681 nan 8.250 nan 0.000 0.455 61 A N 0.035 122.624 122.820 -0.385 0.000 2.765 61 A HA 0.639 4.956 4.320 -0.005 0.000 0.305 61 A C -1.372 176.493 177.584 0.468 0.000 1.229 61 A CA -0.593 51.607 52.037 0.272 0.000 0.653 61 A CB 0.984 20.315 19.000 0.551 0.000 1.375 61 A HN 0.263 nan 8.150 nan 0.000 0.540 62 H N -1.439 117.899 119.070 0.446 0.000 2.895 62 H HA 0.607 5.160 4.556 -0.005 0.000 0.373 62 H C -1.748 173.637 175.328 0.095 0.000 1.174 62 H CA 0.014 56.186 56.048 0.207 0.000 1.144 62 H CB 2.161 31.937 29.762 0.023 0.000 1.793 62 H HN 0.773 nan 8.280 nan 0.000 0.551 63 Y N -0.405 119.776 120.300 -0.199 0.000 2.615 63 Y HA 0.491 5.038 4.550 -0.005 0.000 0.341 63 Y C -1.479 174.340 175.900 -0.136 0.000 1.089 63 Y CA -1.346 56.461 58.100 -0.489 0.000 1.049 63 Y CB 1.072 38.624 38.460 -1.513 0.000 1.296 63 Y HN 0.253 nan 8.280 nan 0.000 0.470 64 I N 2.881 123.484 120.570 0.054 0.000 2.325 64 I HA 0.244 4.411 4.170 -0.005 0.000 0.291 64 I C -0.061 176.158 176.117 0.170 0.000 1.019 64 I CA -0.599 60.764 61.300 0.105 0.000 1.302 64 I CB 1.148 39.278 38.000 0.218 0.000 1.401 64 I HN 0.688 nan 8.210 nan 0.000 0.485 65 K N 6.161 126.594 120.400 0.055 0.000 2.250 65 K HA 0.382 4.699 4.320 -0.005 0.000 0.285 65 K C 0.102 176.657 176.600 -0.075 0.000 1.097 65 K CA -0.404 55.878 56.287 -0.007 0.000 0.913 65 K CB 0.519 32.795 32.500 -0.373 0.000 1.179 65 K HN 0.740 nan 8.250 nan 0.000 0.462 66 A N 7.073 129.697 122.820 -0.327 0.000 2.897 66 A HA 0.112 4.429 4.320 -0.005 0.000 0.287 66 A C 0.281 177.604 177.584 -0.435 0.000 1.748 66 A CA -0.214 51.276 52.037 -0.913 0.000 1.397 66 A CB -0.769 17.576 19.000 -1.091 0.000 1.049 66 A HN 0.812 nan 8.150 nan 0.000 0.592 67 I N 2.289 122.746 120.570 -0.187 0.000 2.581 67 I HA -0.038 4.129 4.170 -0.005 0.000 0.285 67 I C 0.322 176.361 176.117 -0.129 0.000 1.129 67 I CA 0.167 61.399 61.300 -0.113 0.000 1.397 67 I CB 0.180 38.171 38.000 -0.016 0.000 1.399 67 I HN 0.487 nan 8.210 nan 0.000 0.537 68 N N 9.658 128.262 118.700 -0.159 0.000 2.518 68 N HA 0.301 5.038 4.740 -0.005 0.000 0.254 68 N C -1.747 173.662 175.510 -0.169 0.000 0.979 68 N CA -1.908 51.038 53.050 -0.174 0.000 0.930 68 N CB 1.919 40.312 38.487 -0.156 0.000 1.152 68 N HN 0.277 nan 8.380 nan 0.000 0.505 69 P HA 0.084 nan 4.420 nan 0.000 0.227 69 P C 0.606 177.832 177.300 -0.123 0.000 1.161 69 P CA 0.852 63.838 63.100 -0.190 0.000 0.788 69 P CB 0.555 32.066 31.700 -0.315 0.000 0.822 70 D N 0.622 120.944 120.400 -0.130 0.000 2.435 70 D HA 0.034 4.672 4.640 -0.005 0.000 0.257 70 D C 2.142 178.408 176.300 -0.056 0.000 1.290 70 D CA 0.995 54.958 54.000 -0.062 0.000 0.994 70 D CB -1.394 39.382 40.800 -0.039 0.000 1.014 70 D HN 0.178 nan 8.370 nan 0.000 0.378 71 E N -0.587 119.577 120.200 -0.060 0.000 2.401 71 E HA 0.393 4.741 4.350 -0.005 0.000 0.199 71 E C 1.558 178.119 176.600 -0.065 0.000 1.023 71 E CA 1.204 57.573 56.400 -0.051 0.000 0.859 71 E CB -1.176 28.497 29.700 -0.046 0.000 0.780 71 E HN 1.967 nan 8.360 nan 0.000 0.523 72 G N 0.972 109.722 108.800 -0.083 0.000 2.879 72 G HA2 -0.042 3.915 3.960 -0.005 0.000 0.686 72 G HA3 -0.042 3.915 3.960 -0.005 0.000 0.686 72 G C -0.687 174.144 174.900 -0.116 0.000 1.115 72 G CA -0.357 44.690 45.100 -0.088 0.000 0.770 72 G HN 0.308 nan 8.290 nan 0.000 0.601 73 D N 1.629 121.952 120.400 -0.128 0.000 2.703 73 D HA 0.313 4.950 4.640 -0.005 0.000 0.225 73 D C 0.854 177.040 176.300 -0.189 0.000 1.119 73 D CA 1.798 55.700 54.000 -0.163 0.000 0.845 73 D CB 0.728 41.433 40.800 -0.158 0.000 1.182 73 D HN 0.816 nan 8.370 nan 0.000 0.493 74 D N -0.237 120.020 120.400 -0.237 0.000 2.732 74 D HA 0.554 5.192 4.640 -0.005 0.000 0.292 74 D C -0.623 175.504 176.300 -0.289 0.000 1.135 74 D CA -0.782 53.047 54.000 -0.284 0.000 1.071 74 D CB 0.488 41.094 40.800 -0.323 0.000 1.457 74 D HN 0.269 nan 8.370 nan 0.000 0.547 75 I N -0.124 120.262 120.570 -0.307 0.000 2.448 75 I HA 0.422 4.590 4.170 -0.005 0.000 0.281 75 I C -0.283 175.748 176.117 -0.145 0.000 1.027 75 I CA -0.745 60.421 61.300 -0.223 0.000 1.111 75 I CB 1.315 39.126 38.000 -0.316 0.000 1.236 75 I HN 0.029 nan 8.210 nan 0.000 0.452 76 R N 2.398 122.860 120.500 -0.064 0.000 2.598 76 R HA 0.436 4.774 4.340 -0.005 0.000 0.279 76 R C 1.308 177.688 176.300 0.133 0.000 0.984 76 R CA -0.530 55.624 56.100 0.089 0.000 0.999 76 R CB 1.350 31.786 30.300 0.227 0.000 1.114 76 R HN 0.675 nan 8.270 nan 0.000 0.493 77 T N -1.852 112.806 114.554 0.174 0.000 2.821 77 T HA -0.135 4.212 4.350 -0.005 0.000 0.267 77 T C 1.379 175.932 174.700 -0.245 0.000 1.046 77 T CA 0.929 63.091 62.100 0.104 0.000 1.139 77 T CB -0.128 68.881 68.868 0.235 0.000 0.871 77 T HN 0.552 nan 8.240 nan 0.000 0.454 78 E N 1.384 121.409 120.200 -0.291 0.000 2.021 78 E HA -0.118 4.229 4.350 -0.005 0.000 0.200 78 E C 2.579 178.638 176.600 -0.902 0.000 1.015 78 E CA 1.293 57.250 56.400 -0.739 0.000 0.824 78 E CB -0.735 28.528 29.700 -0.728 0.000 0.762 78 E HN 0.637 nan 8.360 nan 0.000 0.454 79 G N 0.429 109.022 108.800 -0.346 0.000 2.479 79 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.220 79 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.220 79 G C 1.439 176.427 174.900 0.147 0.000 1.115 79 G CA 1.061 46.226 45.100 0.108 0.000 0.757 79 G HN 0.182 nan 8.290 nan 0.000 0.560 80 Q N 1.403 121.225 119.800 0.037 0.000 2.020 80 Q HA -0.085 4.252 4.340 -0.005 0.000 0.198 80 Q C 2.818 178.841 176.000 0.040 0.000 0.974 80 Q CA 2.121 57.998 55.803 0.122 0.000 0.829 80 Q CB -0.311 28.573 28.738 0.244 0.000 0.894 80 Q HN 0.486 nan 8.270 nan 0.000 0.433 81 S N -1.042 114.425 115.700 -0.388 0.000 2.399 81 S HA -0.136 4.331 4.470 -0.005 0.000 0.231 81 S C 1.580 176.203 174.600 0.037 0.000 1.022 81 S CA 0.834 58.759 58.200 -0.460 0.000 0.983 81 S CB -0.729 61.841 63.200 -1.050 0.000 0.803 81 S HN 0.503 nan 8.310 nan 0.000 0.480 82 W N 2.397 123.631 121.300 -0.110 0.000 2.358 82 W HA 0.222 4.880 4.660 -0.005 0.000 0.303 82 W C 2.780 179.383 176.519 0.141 0.000 1.208 82 W CA 0.212 57.537 57.345 -0.034 0.000 1.274 82 W CB -1.560 27.838 29.460 -0.102 0.000 1.138 82 W HN 0.469 nan 8.180 nan 0.000 0.515 83 G N 0.283 109.321 108.800 0.398 0.000 2.459 83 G HA2 -0.298 3.660 3.960 -0.005 0.000 0.217 83 G HA3 -0.298 3.660 3.960 -0.005 0.000 0.217 83 G C 1.621 176.775 174.900 0.424 0.000 1.183 83 G CA 1.420 46.780 45.100 0.434 0.000 0.776 83 G HN 0.114 nan 8.290 nan 0.000 0.552 84 M N 0.324 120.090 119.600 0.277 0.000 2.106 84 M HA -0.117 4.360 4.480 -0.005 0.000 0.259 84 M C 2.792 179.329 176.300 0.394 0.000 1.068 84 M CA 1.924 57.293 55.300 0.116 0.000 1.100 84 M CB -0.566 31.926 32.600 -0.181 0.000 1.351 84 M HN 0.201 nan 8.290 nan 0.000 0.404 85 T N 0.511 115.296 114.554 0.385 0.000 2.674 85 T HA -0.134 4.214 4.350 -0.005 0.000 0.265 85 T C 1.854 176.715 174.700 0.269 0.000 1.039 85 T CA 1.668 63.997 62.100 0.381 0.000 1.150 85 T CB -0.409 68.825 68.868 0.611 0.000 0.864 85 T HN 0.526 nan 8.240 nan 0.000 0.427 86 A N 1.491 124.512 122.820 0.336 0.000 1.902 86 A HA 0.109 4.426 4.320 -0.005 0.000 0.217 86 A C 2.631 180.358 177.584 0.238 0.000 1.181 86 A CA 2.001 54.220 52.037 0.302 0.000 0.623 86 A CB -1.231 18.019 19.000 0.416 0.000 0.818 86 A HN 0.514 nan 8.150 nan 0.000 0.443 87 A N -0.582 122.441 122.820 0.338 0.000 1.849 87 A HA -0.147 4.170 4.320 -0.005 0.000 0.217 87 A C 2.343 180.014 177.584 0.144 0.000 1.202 87 A CA 2.167 54.336 52.037 0.220 0.000 0.629 87 A CB -1.401 17.857 19.000 0.430 0.000 0.834 87 A HN 0.940 nan 8.150 nan 0.000 0.447 88 V N -0.178 119.877 119.914 0.235 0.000 2.392 88 V HA -0.268 3.849 4.120 -0.005 0.000 0.249 88 V C 2.427 178.275 176.094 -0.409 0.000 1.059 88 V CA 2.525 64.687 62.300 -0.230 0.000 1.051 88 V CB -0.549 30.904 31.823 -0.617 0.000 0.658 88 V HN 0.539 nan 8.190 nan 0.000 0.455 89 M N -0.940 118.497 119.600 -0.272 0.000 2.296 89 M HA 0.005 4.482 4.480 -0.005 0.000 0.265 89 M C 1.728 177.893 176.300 -0.226 0.000 1.064 89 M CA 1.589 56.721 55.300 -0.280 0.000 1.109 89 M CB -0.847 31.632 32.600 -0.203 0.000 1.396 89 M HN 0.299 nan 8.290 nan 0.000 0.430 90 L N -0.677 120.404 121.223 -0.236 0.000 2.818 90 L HA 0.137 4.475 4.340 -0.005 0.000 0.243 90 L C 0.407 177.110 176.870 -0.277 0.000 1.185 90 L CA -0.202 54.461 54.840 -0.295 0.000 0.988 90 L CB -0.231 41.532 42.059 -0.494 0.000 1.292 90 L HN 0.326 nan 8.230 nan 0.000 0.519 91 N N 1.120 119.730 118.700 -0.150 0.000 2.741 91 N HA -0.183 4.555 4.740 -0.005 0.000 0.251 91 N C -0.193 175.323 175.510 0.009 0.000 1.112 91 N CA 0.744 53.830 53.050 0.060 0.000 0.750 91 N CB -0.460 38.023 38.487 -0.006 0.000 1.119 91 N HN 0.083 nan 8.380 nan 0.000 0.561 92 K N 1.157 121.469 120.400 -0.147 0.000 2.142 92 K HA 0.065 4.382 4.320 -0.005 0.000 0.250 92 K C 1.019 177.496 176.600 -0.204 0.000 1.148 92 K CA -0.152 55.965 56.287 -0.283 0.000 1.040 92 K CB 0.776 32.905 32.500 -0.618 0.000 1.569 92 K HN 0.505 nan 8.250 nan 0.000 0.361 93 Q N 1.776 121.287 119.800 -0.481 0.000 2.187 93 Q HA -0.106 4.231 4.340 -0.005 0.000 0.199 93 Q C 1.467 177.273 176.000 -0.322 0.000 0.957 93 Q CA 0.972 56.208 55.803 -0.944 0.000 0.857 93 Q CB 0.374 28.091 28.738 -1.702 0.000 0.929 93 Q HN 0.526 nan 8.270 nan 0.000 0.453 94 E N 0.447 120.534 120.200 -0.188 0.000 2.049 94 E HA -0.254 4.093 4.350 -0.005 0.000 0.198 94 E C 1.597 178.263 176.600 0.112 0.000 1.007 94 E CA 1.640 58.026 56.400 -0.023 0.000 0.809 94 E CB 0.166 29.850 29.700 -0.027 0.000 0.749 94 E HN 0.348 nan 8.360 nan 0.000 0.450 95 E N 0.034 120.290 120.200 0.094 0.000 2.077 95 E HA -0.171 4.176 4.350 -0.005 0.000 0.193 95 E C 1.674 178.480 176.600 0.344 0.000 0.989 95 E CA 1.055 57.566 56.400 0.185 0.000 0.800 95 E CB -0.411 29.268 29.700 -0.035 0.000 0.746 95 E HN 0.272 nan 8.360 nan 0.000 0.452 96 F N 1.938 121.987 119.950 0.165 0.000 2.065 96 F HA -0.274 4.250 4.527 -0.005 0.000 0.298 96 F C 1.627 177.685 175.800 0.429 0.000 1.112 96 F CA 1.930 60.097 58.000 0.278 0.000 1.212 96 F CB -0.060 39.062 39.000 0.204 0.000 0.975 96 F HN -0.012 nan 8.300 nan 0.000 0.476 97 D N -0.257 120.559 120.400 0.694 0.000 2.178 97 D HA -0.158 4.479 4.640 -0.005 0.000 0.202 97 D C 1.826 178.540 176.300 0.689 0.000 0.974 97 D CA 0.931 55.442 54.000 0.852 0.000 0.841 97 D CB -0.589 40.684 40.800 0.789 0.000 0.953 97 D HN 0.319 nan 8.370 nan 0.000 0.478 98 N N 1.030 120.059 118.700 0.548 0.000 2.036 98 N HA -0.114 4.623 4.740 -0.005 0.000 0.195 98 N C 2.110 177.966 175.510 0.578 0.000 1.037 98 N CA 0.697 54.096 53.050 0.581 0.000 0.855 98 N CB -0.548 38.261 38.487 0.537 0.000 1.033 98 N HN 0.249 nan 8.380 nan 0.000 0.423 99 L N -0.919 120.617 121.223 0.523 0.000 2.093 99 L HA -0.096 4.242 4.340 -0.005 0.000 0.208 99 L C 2.393 179.506 176.870 0.405 0.000 1.085 99 L CA 0.741 55.855 54.840 0.455 0.000 0.755 99 L CB -0.355 41.934 42.059 0.382 0.000 0.904 99 L HN 0.393 nan 8.230 nan 0.000 0.435 100 W N 1.441 122.767 121.300 0.043 0.000 2.436 100 W HA -0.161 4.496 4.660 -0.005 0.000 0.284 100 W C 2.575 179.001 176.519 -0.156 0.000 1.225 100 W CA 0.722 57.968 57.345 -0.165 0.000 1.271 100 W CB 0.026 29.269 29.460 -0.362 0.000 1.114 100 W HN 0.097 nan 8.180 nan 0.000 0.559 101 R N -0.031 120.459 120.500 -0.016 0.000 2.080 101 R HA -0.245 4.092 4.340 -0.005 0.000 0.236 101 R C 2.348 178.552 176.300 -0.160 0.000 1.137 101 R CA 2.216 58.332 56.100 0.026 0.000 0.943 101 R CB -1.183 29.353 30.300 0.395 0.000 0.846 101 R HN 0.165 nan 8.270 nan 0.000 0.431 102 F N 0.855 120.773 119.950 -0.053 0.000 2.025 102 F HA -0.310 4.215 4.527 -0.004 0.000 0.297 102 F C 2.252 177.940 175.800 -0.187 0.000 1.132 102 F CA 1.941 59.913 58.000 -0.047 0.000 1.191 102 F CB -0.766 38.385 39.000 0.252 0.000 0.963 102 F HN 0.133 nan 8.300 nan 0.000 0.481 103 A N 0.020 122.973 122.820 0.222 0.000 1.859 103 A HA -0.356 3.961 4.320 -0.005 0.000 0.218 103 A C 2.291 179.720 177.584 -0.259 0.000 1.209 103 A CA 2.433 54.506 52.037 0.060 0.000 0.639 103 A CB -1.226 17.769 19.000 -0.008 0.000 0.835 103 A HN 0.494 nan 8.150 nan 0.000 0.450 104 K N -0.957 118.963 120.400 -0.800 0.000 2.160 104 K HA -0.137 4.180 4.320 -0.005 0.000 0.206 104 K C 2.042 178.344 176.600 -0.496 0.000 1.047 104 K CA 1.261 57.070 56.287 -0.796 0.000 0.930 104 K CB -0.241 31.498 32.500 -1.268 0.000 0.720 104 K HN 0.497 nan 8.250 nan 0.000 0.450 105 A N -0.587 121.873 122.820 -0.600 0.000 1.901 105 A HA -0.018 4.299 4.320 -0.005 0.000 0.210 105 A C 1.353 178.629 177.584 -0.512 0.000 1.208 105 A CA 0.725 52.355 52.037 -0.677 0.000 0.644 105 A CB -0.198 18.111 19.000 -1.151 0.000 0.863 105 A HN 0.282 nan 8.150 nan 0.000 0.454 106 Y N -1.159 118.917 120.300 -0.373 0.000 2.535 106 Y HA 0.240 4.787 4.550 -0.005 0.000 0.266 106 Y C 2.279 178.022 175.900 -0.263 0.000 1.088 106 Y CA 0.409 58.254 58.100 -0.425 0.000 1.285 106 Y CB -0.382 37.552 38.460 -0.877 0.000 1.166 106 Y HN 0.294 nan 8.280 nan 0.000 0.525 107 Q N 0.465 120.264 119.800 -0.001 0.000 2.331 107 Q HA 0.001 4.338 4.340 -0.005 0.000 0.203 107 Q C 0.784 176.776 176.000 -0.012 0.000 0.944 107 Q CA 0.390 56.281 55.803 0.148 0.000 0.892 107 Q CB 0.432 29.429 28.738 0.432 0.000 0.983 107 Q HN 0.075 nan 8.270 nan 0.000 0.482 108 K N 1.297 121.536 120.400 -0.269 0.000 2.270 108 K HA 0.106 4.423 4.320 -0.005 0.000 0.276 108 K C -0.953 175.415 176.600 -0.386 0.000 1.023 108 K CA -0.014 55.838 56.287 -0.725 0.000 0.955 108 K CB 0.520 32.565 32.500 -0.759 0.000 0.975 108 K HN 0.118 nan 8.250 nan 0.000 0.471 109 N N 5.024 123.490 118.700 -0.390 0.000 2.434 109 N HA 0.222 4.959 4.740 -0.005 0.000 0.272 109 N C -2.469 172.949 175.510 -0.153 0.000 1.040 109 N CA -1.598 51.324 53.050 -0.213 0.000 0.956 109 N CB 1.154 39.481 38.487 -0.267 0.000 1.108 109 N HN 0.413 nan 8.380 nan 0.000 0.481 110 P HA -0.054 nan 4.420 nan 0.000 0.265 110 P C -0.513 176.791 177.300 0.006 0.000 1.187 110 P CA 0.092 63.179 63.100 -0.021 0.000 0.766 110 P CB 0.778 32.490 31.700 0.020 0.000 0.820 111 D N 1.347 121.741 120.400 -0.010 0.000 2.363 111 D HA -0.091 4.546 4.640 -0.005 0.000 0.220 111 D C 1.054 177.372 176.300 0.030 0.000 0.994 111 D CA 0.840 54.843 54.000 0.005 0.000 0.890 111 D CB -0.574 40.222 40.800 -0.005 0.000 0.906 111 D HN 0.469 nan 8.370 nan 0.000 0.530 112 N N -0.018 118.702 118.700 0.034 0.000 2.251 112 N HA -0.096 4.641 4.740 -0.005 0.000 0.217 112 N C -0.068 175.467 175.510 0.042 0.000 1.124 112 N CA -0.377 52.690 53.050 0.028 0.000 0.843 112 N CB -0.874 37.616 38.487 0.004 0.000 1.024 112 N HN 0.125 nan 8.380 nan 0.000 0.501 113 H N 2.447 121.507 119.070 -0.018 0.000 3.070 113 H HA 0.059 4.612 4.556 -0.005 0.000 0.313 113 H C -1.079 174.250 175.328 0.001 0.000 0.997 113 H CA -0.562 55.480 56.048 -0.010 0.000 1.438 113 H CB 1.073 30.830 29.762 -0.010 0.000 1.455 113 H HN 0.002 nan 8.280 nan 0.000 0.575 114 P HA -0.240 nan 4.420 nan 0.000 0.217 114 P C 0.228 177.571 177.300 0.073 0.000 1.162 114 P CA 1.315 64.371 63.100 -0.073 0.000 0.901 114 P CB 0.109 31.714 31.700 -0.159 0.000 0.793 115 D N -0.825 119.722 120.400 0.245 0.000 2.358 115 D HA 0.212 4.850 4.640 -0.005 0.000 0.258 115 D C 1.241 177.680 176.300 0.231 0.000 1.223 115 D CA 0.096 54.265 54.000 0.281 0.000 0.886 115 D CB 1.159 42.175 40.800 0.360 0.000 1.120 115 D HN -0.032 nan 8.370 nan 0.000 0.482 116 A N 4.966 127.870 122.820 0.140 0.000 1.930 116 A HA -0.165 4.152 4.320 -0.005 0.000 0.217 116 A C 1.895 179.518 177.584 0.065 0.000 1.175 116 A CA 1.135 53.226 52.037 0.090 0.000 0.627 116 A CB -0.157 18.882 19.000 0.064 0.000 0.815 116 A HN 0.608 nan 8.150 nan 0.000 0.443 117 K N -0.444 120.009 120.400 0.088 0.000 2.519 117 K HA -0.046 4.271 4.320 -0.005 0.000 0.196 117 K C 1.238 177.816 176.600 -0.037 0.000 1.041 117 K CA 1.045 57.345 56.287 0.023 0.000 0.954 117 K CB -0.012 32.521 32.500 0.055 0.000 0.774 117 K HN 0.396 nan 8.250 nan 0.000 0.480 118 K N 0.119 120.508 120.400 -0.019 0.000 2.374 118 K HA 0.079 4.396 4.320 -0.005 0.000 0.202 118 K C -0.163 176.307 176.600 -0.217 0.000 1.040 118 K CA -0.044 56.144 56.287 -0.165 0.000 1.085 118 K CB 0.730 33.019 32.500 -0.351 0.000 0.873 118 K HN 0.108 nan 8.250 nan 0.000 0.539 119 Q N 0.392 120.141 119.800 -0.085 0.000 2.281 119 Q HA 0.106 4.443 4.340 -0.005 0.000 0.267 119 Q C 0.679 176.640 176.000 -0.065 0.000 1.053 119 Q CA 0.524 56.300 55.803 -0.045 0.000 0.905 119 Q CB 0.762 29.512 28.738 0.020 0.000 1.195 119 Q HN 0.473 nan 8.270 nan 0.000 0.398 120 G N 1.420 110.153 108.800 -0.112 0.000 2.184 120 G HA2 -0.301 3.657 3.960 -0.005 0.000 0.264 120 G HA3 -0.301 3.657 3.960 -0.005 0.000 0.264 120 G C 0.333 175.140 174.900 -0.155 0.000 0.975 120 G CA 0.343 45.361 45.100 -0.136 0.000 0.642 120 G HN 0.678 nan 8.290 nan 0.000 0.536 121 V N -2.621 117.217 119.914 -0.127 0.000 3.441 121 V HA 0.793 4.911 4.120 -0.005 0.000 0.300 121 V C 0.293 176.308 176.094 -0.133 0.000 1.062 121 V CA -1.298 60.996 62.300 -0.009 0.000 1.064 121 V CB 1.011 32.836 31.823 0.004 0.000 1.197 121 V HN 0.358 nan 8.190 nan 0.000 0.451 122 Y N 0.927 121.265 120.300 0.064 0.000 2.328 122 Y HA 0.710 5.257 4.550 -0.005 0.000 0.333 122 Y C 0.755 176.724 175.900 0.115 0.000 0.958 122 Y CA -0.088 58.071 58.100 0.099 0.000 1.167 122 Y CB 1.106 39.698 38.460 0.221 0.000 1.151 122 Y HN 1.045 nan 8.280 nan 0.000 0.470 123 A N 4.995 127.893 122.820 0.130 0.000 2.573 123 A HA -0.118 4.199 4.320 -0.005 0.000 0.250 123 A C 1.208 178.898 177.584 0.177 0.000 1.049 123 A CA 0.095 52.191 52.037 0.099 0.000 0.767 123 A CB -0.099 18.899 19.000 -0.003 0.000 0.965 123 A HN 1.140 nan 8.150 nan 0.000 0.514 124 W N 3.175 124.495 121.300 0.033 0.000 2.453 124 W HA 0.103 4.760 4.660 -0.005 0.000 0.289 124 W C 0.155 176.665 176.519 -0.014 0.000 1.215 124 W CA 0.676 58.031 57.345 0.017 0.000 1.297 124 W CB -0.016 29.435 29.460 -0.015 0.000 1.113 124 W HN 0.539 nan 8.180 nan 0.000 0.551 125 K N 1.539 121.451 120.400 -0.813 0.000 2.358 125 K HA 0.396 4.714 4.320 -0.005 0.000 0.260 125 K C -1.540 174.746 176.600 -0.524 0.000 0.956 125 K CA -0.628 55.124 56.287 -0.892 0.000 0.834 125 K CB 1.580 33.271 32.500 -1.347 0.000 1.102 125 K HN -0.120 nan 8.250 nan 0.000 0.431 126 L N 2.971 123.934 121.223 -0.434 0.000 2.341 126 L HA 0.558 4.896 4.340 -0.005 0.000 0.267 126 L C -0.582 175.963 176.870 -0.542 0.000 1.009 126 L CA -0.453 54.118 54.840 -0.448 0.000 0.819 126 L CB 1.941 43.839 42.059 -0.267 0.000 1.323 126 L HN 0.545 nan 8.230 nan 0.000 0.425 127 K N 1.255 121.202 120.400 -0.756 0.000 2.509 127 K HA 0.608 4.925 4.320 -0.005 0.000 0.266 127 K C -1.623 174.728 176.600 -0.416 0.000 0.987 127 K CA -0.796 55.130 56.287 -0.601 0.000 0.868 127 K CB 2.208 34.375 32.500 -0.555 0.000 1.421 127 K HN 0.402 nan 8.250 nan 0.000 0.444 128 L N 4.000 125.133 121.223 -0.151 0.000 2.255 128 L HA 0.220 4.557 4.340 -0.005 0.000 0.289 128 L C -0.188 176.794 176.870 0.186 0.000 1.046 128 L CA -0.861 53.987 54.840 0.013 0.000 0.816 128 L CB 0.506 42.538 42.059 -0.045 0.000 1.197 128 L HN 0.687 nan 8.230 nan 0.000 0.427 129 N N 2.600 121.497 118.700 0.329 0.000 2.441 129 N HA -0.088 4.649 4.740 -0.005 0.000 0.251 129 N C 0.853 176.416 175.510 0.088 0.000 1.242 129 N CA -0.290 52.858 53.050 0.163 0.000 0.898 129 N CB 0.530 39.005 38.487 -0.019 0.000 1.100 129 N HN 0.640 nan 8.380 nan 0.000 0.443 130 Q N 1.498 121.322 119.800 0.039 0.000 2.248 130 Q HA -0.281 4.056 4.340 -0.005 0.000 0.208 130 Q C 0.255 176.268 176.000 0.023 0.000 0.984 130 Q CA 1.458 57.272 55.803 0.018 0.000 0.875 130 Q CB -0.423 28.317 28.738 0.003 0.000 0.910 130 Q HN 0.666 nan 8.270 nan 0.000 0.433 131 N N 0.625 119.374 118.700 0.081 0.000 2.289 131 N HA -0.083 4.655 4.740 -0.005 0.000 0.184 131 N C 1.086 176.568 175.510 -0.047 0.000 1.016 131 N CA 1.437 54.586 53.050 0.166 0.000 0.872 131 N CB 0.148 38.858 38.487 0.373 0.000 0.973 131 N HN 0.603 nan 8.380 nan 0.000 0.433 132 G N -0.328 108.370 108.800 -0.171 0.000 2.183 132 G HA2 -0.131 3.826 3.960 -0.005 0.000 0.168 132 G HA3 -0.131 3.826 3.960 -0.005 0.000 0.168 132 G C -0.265 174.287 174.900 -0.581 0.000 1.008 132 G CA -0.531 44.277 45.100 -0.487 0.000 0.677 132 G HN 0.233 nan 8.290 nan 0.000 0.498 133 F N -0.675 119.326 119.950 0.084 0.000 2.598 133 F HA 0.786 5.310 4.527 -0.004 0.000 0.327 133 F C 0.565 176.406 175.800 0.069 0.000 1.057 133 F CA -1.424 56.651 58.000 0.126 0.000 0.957 133 F CB 1.759 40.783 39.000 0.040 0.000 1.278 133 F HN -0.004 nan 8.300 nan 0.000 0.484 134 V N 2.065 122.046 119.914 0.113 0.000 2.607 134 V HA 0.458 4.575 4.120 -0.005 0.000 0.289 134 V C -1.264 174.825 176.094 -0.008 0.000 1.053 134 V CA -0.219 61.951 62.300 -0.217 0.000 0.996 134 V CB 1.142 32.476 31.823 -0.815 0.000 0.995 134 V HN 0.687 nan 8.190 nan 0.000 0.476 135 Y N 2.863 123.050 120.300 -0.187 0.000 2.609 135 Y HA 0.608 5.155 4.550 -0.005 0.000 0.336 135 Y C -0.823 174.993 175.900 -0.139 0.000 1.129 135 Y CA -1.805 56.212 58.100 -0.139 0.000 1.040 135 Y CB 1.137 39.539 38.460 -0.097 0.000 1.310 135 Y HN 0.475 nan 8.280 nan 0.000 0.460 136 K N 2.053 122.388 120.400 -0.109 0.000 2.349 136 K HA 0.367 4.684 4.320 -0.005 0.000 0.289 136 K C 0.123 176.604 176.600 -0.199 0.000 1.064 136 K CA -0.237 55.940 56.287 -0.184 0.000 0.947 136 K CB 1.555 34.018 32.500 -0.061 0.000 1.007 136 K HN 0.682 nan 8.250 nan 0.000 0.478 137 V N 1.426 121.115 119.914 -0.376 0.000 2.599 137 V HA -0.061 4.056 4.120 -0.005 0.000 0.245 137 V C 0.434 176.401 176.094 -0.211 0.000 1.046 137 V CA 1.146 63.276 62.300 -0.284 0.000 1.065 137 V CB -0.023 31.559 31.823 -0.401 0.000 0.703 137 V HN 0.776 nan 8.190 nan 0.000 0.464 138 D N -0.643 119.577 120.400 -0.300 0.000 2.788 138 D HA 0.239 4.877 4.640 -0.005 0.000 0.247 138 D C 0.252 176.492 176.300 -0.100 0.000 1.236 138 D CA -0.263 53.620 54.000 -0.196 0.000 0.898 138 D CB 2.108 42.698 40.800 -0.349 0.000 1.401 138 D HN 0.209 nan 8.370 nan 0.000 0.549 139 E N 1.226 121.437 120.200 0.019 0.000 2.479 139 E HA 0.163 4.510 4.350 -0.005 0.000 0.193 139 E C 0.955 177.597 176.600 0.069 0.000 1.049 139 E CA -0.219 56.197 56.400 0.028 0.000 0.870 139 E CB 0.819 30.543 29.700 0.039 0.000 0.944 139 E HN 0.387 nan 8.360 nan 0.000 0.492 140 G N 3.396 112.305 108.800 0.182 0.000 2.444 140 G HA2 0.255 4.212 3.960 -0.005 0.000 0.268 140 G HA3 0.255 4.212 3.960 -0.005 0.000 0.268 140 G C -2.448 172.586 174.900 0.224 0.000 1.203 140 G CA -1.047 44.172 45.100 0.199 0.000 0.835 140 G HN -0.113 nan 8.290 nan 0.000 0.543 141 P HA 0.312 nan 4.420 nan 0.000 0.274 141 P C -0.585 176.691 177.300 -0.039 0.000 1.231 141 P CA -0.231 62.914 63.100 0.075 0.000 0.790 141 P CB 1.476 33.183 31.700 0.012 0.000 0.951 142 A N 3.383 126.182 122.820 -0.034 0.000 2.654 142 A HA 0.461 4.778 4.320 -0.005 0.000 0.345 142 A C -1.664 175.756 177.584 -0.273 0.000 1.368 142 A CA -1.601 50.279 52.037 -0.262 0.000 0.895 142 A CB -0.050 18.795 19.000 -0.259 0.000 1.143 142 A HN 0.269 nan 8.150 nan 0.000 0.490 143 P HA -0.233 nan 4.420 nan 0.000 0.220 143 P C 1.696 178.888 177.300 -0.180 0.000 1.144 143 P CA 1.904 64.906 63.100 -0.163 0.000 0.800 143 P CB 0.287 31.927 31.700 -0.100 0.000 0.772 144 A N -0.207 122.330 122.820 -0.472 0.000 1.933 144 A HA -0.101 4.216 4.320 -0.005 0.000 0.218 144 A C 2.466 180.027 177.584 -0.039 0.000 1.175 144 A CA 2.032 53.921 52.037 -0.246 0.000 0.628 144 A CB -1.808 16.947 19.000 -0.409 0.000 0.814 144 A HN 0.289 nan 8.150 nan 0.000 0.444 145 G N -0.367 108.308 108.800 -0.208 0.000 2.480 145 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.216 145 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.216 145 G C 1.356 176.142 174.900 -0.190 0.000 1.200 145 G CA 1.156 46.045 45.100 -0.352 0.000 0.782 145 G HN 0.555 nan 8.290 nan 0.000 0.554 146 E N 0.512 120.788 120.200 0.127 0.000 2.130 146 E HA -0.102 4.245 4.350 -0.005 0.000 0.196 146 E C 2.426 179.166 176.600 0.233 0.000 0.998 146 E CA 1.240 57.824 56.400 0.307 0.000 0.806 146 E CB -0.098 29.765 29.700 0.273 0.000 0.738 146 E HN 0.581 nan 8.360 nan 0.000 0.459 147 E N -0.461 119.869 120.200 0.216 0.000 2.049 147 E HA -0.219 4.128 4.350 -0.005 0.000 0.198 147 E C 1.882 178.663 176.600 0.302 0.000 1.007 147 E CA 1.313 57.892 56.400 0.299 0.000 0.809 147 E CB -0.217 29.677 29.700 0.324 0.000 0.749 147 E HN 0.403 nan 8.360 nan 0.000 0.450 148 Y N -0.791 119.622 120.300 0.188 0.000 2.395 148 Y HA -0.133 4.414 4.550 -0.004 0.000 0.293 148 Y C 2.019 178.001 175.900 0.136 0.000 1.123 148 Y CA 0.519 58.749 58.100 0.217 0.000 1.227 148 Y CB -0.005 38.590 38.460 0.226 0.000 1.012 148 Y HN 0.019 nan 8.280 nan 0.000 0.552 149 F N -0.362 119.682 119.950 0.157 0.000 2.095 149 F HA -0.290 4.234 4.527 -0.004 0.000 0.298 149 F C 2.436 178.143 175.800 -0.155 0.000 1.104 149 F CA 1.165 59.130 58.000 -0.058 0.000 1.232 149 F CB -1.154 37.745 39.000 -0.169 0.000 0.987 149 F HN 0.022 nan 8.300 nan 0.000 0.475 150 A N -0.577 122.288 122.820 0.075 0.000 1.873 150 A HA -0.214 4.103 4.320 -0.005 0.000 0.215 150 A C 2.156 179.673 177.584 -0.112 0.000 1.186 150 A CA 1.437 53.377 52.037 -0.161 0.000 0.616 150 A CB -1.492 17.263 19.000 -0.408 0.000 0.823 150 A HN 0.360 nan 8.150 nan 0.000 0.442 151 F N 1.247 121.133 119.950 -0.107 0.000 2.095 151 F HA -0.138 4.387 4.527 -0.005 0.000 0.298 151 F C 2.493 178.157 175.800 -0.227 0.000 1.104 151 F CA 1.396 59.263 58.000 -0.221 0.000 1.232 151 F CB -0.561 37.835 39.000 -1.007 0.000 0.987 151 F HN 0.245 nan 8.300 nan 0.000 0.475 152 A N 0.560 123.295 122.820 -0.141 0.000 1.908 152 A HA -0.157 4.160 4.320 -0.005 0.000 0.218 152 A C 2.311 179.788 177.584 -0.177 0.000 1.181 152 A CA 1.995 53.967 52.037 -0.109 0.000 0.627 152 A CB -1.191 17.944 19.000 0.225 0.000 0.818 152 A HN 0.531 nan 8.150 nan 0.000 0.445 153 L N -0.864 120.259 121.223 -0.166 0.000 2.072 153 L HA -0.079 4.258 4.340 -0.005 0.000 0.205 153 L C 2.527 179.248 176.870 -0.248 0.000 1.079 153 L CA 0.650 55.364 54.840 -0.211 0.000 0.752 153 L CB -0.406 41.462 42.059 -0.319 0.000 0.906 153 L HN 0.358 nan 8.230 nan 0.000 0.436 154 L N -0.199 120.882 121.223 -0.238 0.000 2.042 154 L HA -0.268 4.069 4.340 -0.005 0.000 0.210 154 L C 2.117 178.884 176.870 -0.173 0.000 1.076 154 L CA 1.741 56.492 54.840 -0.147 0.000 0.749 154 L CB -0.607 41.421 42.059 -0.052 0.000 0.893 154 L HN 0.384 nan 8.230 nan 0.000 0.432 155 N N -0.236 118.227 118.700 -0.396 0.000 2.080 155 N HA -0.134 4.603 4.740 -0.005 0.000 0.189 155 N C 1.943 176.980 175.510 -0.789 0.000 1.036 155 N CA 1.287 54.002 53.050 -0.558 0.000 0.846 155 N CB -0.265 37.716 38.487 -0.844 0.000 1.015 155 N HN 0.292 nan 8.380 nan 0.000 0.423 156 A N 0.537 122.765 122.820 -0.987 0.000 1.884 156 A HA -0.294 4.024 4.320 -0.005 0.000 0.219 156 A C 2.268 179.316 177.584 -0.893 0.000 1.197 156 A CA 2.356 53.490 52.037 -1.504 0.000 0.637 156 A CB -1.398 16.454 19.000 -1.913 0.000 0.827 156 A HN 0.351 nan 8.150 nan 0.000 0.450 157 S N -0.332 115.171 115.700 -0.329 0.000 2.369 157 S HA -0.167 4.300 4.470 -0.005 0.000 0.225 157 S C 2.204 176.765 174.600 -0.065 0.000 1.043 157 S CA 2.345 60.605 58.200 0.099 0.000 1.074 157 S CB -0.727 62.613 63.200 0.233 0.000 0.962 157 S HN 1.149 nan 8.310 nan 0.000 0.433 158 A N 1.596 124.317 122.820 -0.165 0.000 1.978 158 A HA -0.096 4.221 4.320 -0.005 0.000 0.220 158 A C 2.359 179.797 177.584 -0.243 0.000 1.170 158 A CA 1.500 53.441 52.037 -0.160 0.000 0.636 158 A CB -0.576 18.375 19.000 -0.081 0.000 0.810 158 A HN 0.656 nan 8.150 nan 0.000 0.448 159 R N -1.921 118.257 120.500 -0.537 0.000 2.066 159 R HA -0.056 4.281 4.340 -0.005 0.000 0.224 159 R C 1.683 177.711 176.300 -0.454 0.000 1.122 159 R CA 1.309 56.966 56.100 -0.739 0.000 0.974 159 R CB -0.176 29.192 30.300 -1.553 0.000 0.871 159 R HN 0.762 nan 8.270 nan 0.000 0.435 160 W N -0.028 121.180 121.300 -0.154 0.000 2.940 160 W HA 0.362 5.019 4.660 -0.005 0.000 0.297 160 W C 0.628 177.176 176.519 0.048 0.000 1.149 160 W CA 0.541 57.857 57.345 -0.048 0.000 1.564 160 W CB -0.139 29.309 29.460 -0.021 0.000 1.010 160 W HN 0.222 nan 8.180 nan 0.000 0.578 161 G N 2.004 110.952 108.800 0.247 0.000 2.781 161 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.683 161 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.683 161 G C 0.170 175.225 174.900 0.258 0.000 1.390 161 G CA -0.214 45.001 45.100 0.192 0.000 0.850 161 G HN 0.181 nan 8.290 nan 0.000 0.557 162 N N -0.351 118.433 118.700 0.140 0.000 2.275 162 N HA 0.153 4.890 4.740 -0.005 0.000 0.236 162 N C 1.100 176.620 175.510 0.016 0.000 1.154 162 N CA 0.386 53.477 53.050 0.067 0.000 0.866 162 N CB 1.346 39.906 38.487 0.122 0.000 1.093 162 N HN 0.351 nan 8.380 nan 0.000 0.515 163 S N 0.064 115.780 115.700 0.026 0.000 2.605 163 S HA 0.212 4.679 4.470 -0.005 0.000 0.217 163 S C 1.221 175.812 174.600 -0.015 0.000 0.958 163 S CA -0.369 57.836 58.200 0.009 0.000 0.919 163 S CB 0.162 63.374 63.200 0.020 0.000 0.780 163 S HN 0.518 nan 8.310 nan 0.000 0.507 164 G N 1.118 109.893 108.800 -0.040 0.000 3.137 164 G HA2 0.151 4.108 3.960 -0.005 0.000 0.163 164 G HA3 0.151 4.108 3.960 -0.005 0.000 0.163 164 G C 0.641 175.469 174.900 -0.120 0.000 1.602 164 G CA 0.085 45.148 45.100 -0.062 0.000 1.067 164 G HN 0.424 nan 8.290 nan 0.000 0.568 165 E N -1.109 118.977 120.200 -0.190 0.000 2.046 165 E HA 0.018 4.365 4.350 -0.005 0.000 0.190 165 E C -0.203 176.141 176.600 -0.427 0.000 0.982 165 E CA 0.401 56.581 56.400 -0.365 0.000 0.800 165 E CB -0.057 29.316 29.700 -0.546 0.000 0.756 165 E HN 0.151 nan 8.360 nan 0.000 0.449 166 F N 1.162 121.042 119.950 -0.117 0.000 2.436 166 F HA 0.289 4.813 4.527 -0.005 0.000 0.340 166 F C 0.370 175.969 175.800 -0.335 0.000 1.113 166 F CA -1.197 56.729 58.000 -0.123 0.000 1.022 166 F CB 1.268 40.321 39.000 0.087 0.000 1.128 166 F HN -0.097 nan 8.300 nan 0.000 0.466 167 N N 3.353 122.127 118.700 0.124 0.000 2.895 167 N HA -0.033 4.704 4.740 -0.005 0.000 0.277 167 N C 0.724 176.335 175.510 0.168 0.000 1.185 167 N CA 0.197 53.299 53.050 0.087 0.000 1.106 167 N CB -0.035 38.534 38.487 0.137 0.000 1.422 167 N HN 0.518 nan 8.380 nan 0.000 0.521 168 Y N 1.195 121.649 120.300 0.258 0.000 2.139 168 Y HA -0.287 4.260 4.550 -0.004 0.000 0.282 168 Y C 1.961 177.897 175.900 0.059 0.000 1.179 168 Y CA 1.381 59.553 58.100 0.121 0.000 1.161 168 Y CB -0.841 37.658 38.460 0.065 0.000 0.970 168 Y HN 0.548 nan 8.280 nan 0.000 0.511 169 Y N 0.821 121.230 120.300 0.182 0.000 2.200 169 Y HA -0.209 4.338 4.550 -0.005 0.000 0.290 169 Y C 2.066 178.018 175.900 0.087 0.000 1.137 169 Y CA 1.689 59.853 58.100 0.108 0.000 1.163 169 Y CB -0.528 38.001 38.460 0.114 0.000 0.988 169 Y HN 0.172 nan 8.280 nan 0.000 0.518 170 N N -0.237 118.582 118.700 0.199 0.000 2.109 170 N HA -0.197 4.540 4.740 -0.005 0.000 0.188 170 N C 1.310 176.851 175.510 0.053 0.000 1.034 170 N CA 1.185 54.305 53.050 0.117 0.000 0.846 170 N CB -0.258 38.331 38.487 0.171 0.000 1.010 170 N HN 0.376 nan 8.380 nan 0.000 0.425 171 D N 1.376 121.852 120.400 0.126 0.000 2.170 171 D HA -0.189 4.449 4.640 -0.005 0.000 0.193 171 D C 1.833 178.119 176.300 -0.024 0.000 1.004 171 D CA 1.094 55.186 54.000 0.154 0.000 0.860 171 D CB -0.202 40.758 40.800 0.266 0.000 0.931 171 D HN 0.277 nan 8.370 nan 0.000 0.448 172 A N 0.885 123.616 122.820 -0.148 0.000 1.898 172 A HA -0.146 4.172 4.320 -0.005 0.000 0.216 172 A C 2.234 179.650 177.584 -0.280 0.000 1.181 172 A CA 0.805 52.680 52.037 -0.270 0.000 0.620 172 A CB -0.341 18.450 19.000 -0.348 0.000 0.819 172 A HN 0.114 nan 8.150 nan 0.000 0.442 173 I N 0.008 120.411 120.570 -0.279 0.000 2.142 173 I HA -0.182 3.985 4.170 -0.005 0.000 0.240 173 I C 2.573 178.645 176.117 -0.076 0.000 1.078 173 I CA 1.993 63.173 61.300 -0.200 0.000 1.343 173 I CB -2.035 35.874 38.000 -0.152 0.000 1.046 173 I HN 0.244 nan 8.210 nan 0.000 0.405 174 T N 1.262 115.805 114.554 -0.018 0.000 2.594 174 T HA -0.338 4.010 4.350 -0.005 0.000 0.266 174 T C 1.910 176.640 174.700 0.050 0.000 1.070 174 T CA 2.576 64.699 62.100 0.038 0.000 1.166 174 T CB -0.409 68.511 68.868 0.088 0.000 0.862 174 T HN 0.199 nan 8.240 nan 0.000 0.436 175 M N 0.513 120.137 119.600 0.039 0.000 2.082 175 M HA -0.039 4.438 4.480 -0.005 0.000 0.258 175 M C 2.005 178.317 176.300 0.020 0.000 1.069 175 M CA 1.583 56.914 55.300 0.052 0.000 1.102 175 M CB -0.686 31.898 32.600 -0.027 0.000 1.336 175 M HN 0.226 nan 8.290 nan 0.000 0.404 176 L N -0.494 120.681 121.223 -0.080 0.000 2.046 176 L HA -0.242 4.095 4.340 -0.005 0.000 0.208 176 L C 2.604 179.603 176.870 0.216 0.000 1.077 176 L CA 1.716 56.540 54.840 -0.027 0.000 0.747 176 L CB -1.617 40.330 42.059 -0.186 0.000 0.896 176 L HN 0.656 nan 8.230 nan 0.000 0.432 177 N N -0.497 118.264 118.700 0.102 0.000 2.084 177 N HA -0.205 4.532 4.740 -0.005 0.000 0.190 177 N C 1.821 177.371 175.510 0.067 0.000 1.030 177 N CA 2.125 55.211 53.050 0.059 0.000 0.849 177 N CB -1.203 37.296 38.487 0.020 0.000 1.012 177 N HN 0.288 nan 8.380 nan 0.000 0.423 178 T N 0.650 115.257 114.554 0.088 0.000 2.635 178 T HA -0.107 4.240 4.350 -0.005 0.000 0.267 178 T C 2.035 176.810 174.700 0.125 0.000 1.040 178 T CA 1.566 63.726 62.100 0.099 0.000 1.156 178 T CB -0.417 68.533 68.868 0.137 0.000 0.863 178 T HN 0.542 nan 8.240 nan 0.000 0.430 179 I N 0.909 121.593 120.570 0.190 0.000 2.163 179 I HA -0.226 3.941 4.170 -0.005 0.000 0.243 179 I C 2.560 178.823 176.117 0.244 0.000 1.085 179 I CA 1.520 62.977 61.300 0.261 0.000 1.347 179 I CB -0.411 37.828 38.000 0.398 0.000 1.044 179 I HN 0.211 nan 8.210 nan 0.000 0.408 180 K N 1.115 121.642 120.400 0.212 0.000 2.020 180 K HA -0.229 4.088 4.320 -0.005 0.000 0.212 180 K C 1.852 178.448 176.600 -0.006 0.000 1.050 180 K CA 2.122 58.412 56.287 0.004 0.000 0.929 180 K CB -0.078 32.208 32.500 -0.356 0.000 0.714 180 K HN 0.271 nan 8.250 nan 0.000 0.443 181 N N 0.075 118.770 118.700 -0.007 0.000 2.409 181 N HA -0.048 4.689 4.740 -0.005 0.000 0.179 181 N C 0.830 176.342 175.510 0.004 0.000 1.032 181 N CA 0.876 53.917 53.050 -0.014 0.000 0.898 181 N CB 0.349 38.826 38.487 -0.017 0.000 0.971 181 N HN 0.229 nan 8.380 nan 0.000 0.441 182 K N -0.356 120.058 120.400 0.024 0.000 2.491 182 K HA 0.327 4.644 4.320 -0.005 0.000 0.211 182 K C 0.785 177.383 176.600 -0.003 0.000 1.210 182 K CA 0.124 56.412 56.287 0.002 0.000 1.003 182 K CB 1.231 33.730 32.500 -0.001 0.000 1.009 182 K HN 0.094 nan 8.250 nan 0.000 0.577 183 L N 0.379 121.629 121.223 0.046 0.000 3.069 183 L HA 0.339 4.676 4.340 -0.005 0.000 0.271 183 L C 0.025 176.942 176.870 0.077 0.000 1.201 183 L CA -0.085 54.789 54.840 0.055 0.000 1.015 183 L CB 0.370 42.489 42.059 0.100 0.000 1.371 183 L HN -0.060 nan 8.230 nan 0.000 0.574 184 M N 0.222 119.862 119.600 0.066 0.000 2.777 184 M HA 0.475 4.952 4.480 -0.005 0.000 0.307 184 M C -0.768 175.549 176.300 0.028 0.000 1.228 184 M CA -0.149 55.187 55.300 0.059 0.000 0.871 184 M CB 2.246 34.898 32.600 0.087 0.000 1.721 184 M HN -0.075 nan 8.290 nan 0.000 0.487 185 E N 0.292 120.501 120.200 0.015 0.000 2.349 185 E HA 0.331 4.679 4.350 -0.005 0.000 0.290 185 E C -0.296 176.301 176.600 -0.006 0.000 0.901 185 E CA 0.419 56.823 56.400 0.007 0.000 0.800 185 E CB 0.801 30.505 29.700 0.007 0.000 1.303 185 E HN 0.935 nan 8.360 nan 0.000 0.397 186 N N 4.093 122.788 118.700 -0.009 0.000 2.707 186 N HA -0.299 4.438 4.740 -0.005 0.000 0.253 186 N C 0.458 175.934 175.510 -0.057 0.000 0.998 186 N CA 1.887 54.922 53.050 -0.025 0.000 0.751 186 N CB -1.887 36.586 38.487 -0.023 0.000 0.920 186 N HN 0.780 nan 8.380 nan 0.000 0.539 187 Q N -3.234 116.522 119.800 -0.074 0.000 2.460 187 Q HA -0.157 4.180 4.340 -0.005 0.000 0.248 187 Q C -0.481 175.425 176.000 -0.157 0.000 0.847 187 Q CA 1.410 57.107 55.803 -0.176 0.000 1.214 187 Q CB -1.059 27.500 28.738 -0.298 0.000 1.523 187 Q HN 0.889 nan 8.270 nan 0.000 0.602 188 I N 0.957 121.483 120.570 -0.072 0.000 2.389 188 I HA 0.300 4.467 4.170 -0.005 0.000 0.288 188 I C 0.489 176.594 176.117 -0.020 0.000 0.999 188 I CA -1.233 60.045 61.300 -0.037 0.000 1.129 188 I CB 1.029 39.053 38.000 0.040 0.000 1.288 188 I HN 0.110 nan 8.210 nan 0.000 0.444 189 I N 7.199 127.727 120.570 -0.071 0.000 2.821 189 I HA -0.057 4.110 4.170 -0.005 0.000 0.294 189 I C 0.978 177.159 176.117 0.108 0.000 1.210 189 I CA 0.398 61.724 61.300 0.044 0.000 1.430 189 I CB 0.112 38.169 38.000 0.095 0.000 1.356 189 I HN 0.500 nan 8.210 nan 0.000 0.563 190 R N 6.048 126.612 120.500 0.107 0.000 2.643 190 R HA -0.011 4.327 4.340 -0.005 0.000 0.270 190 R C 0.668 177.083 176.300 0.191 0.000 1.061 190 R CA 0.025 56.184 56.100 0.098 0.000 1.107 190 R CB 0.261 30.575 30.300 0.022 0.000 0.999 190 R HN 0.759 nan 8.270 nan 0.000 0.460 191 F N 0.756 120.713 119.950 0.012 0.000 2.456 191 F HA -0.011 4.513 4.527 -0.005 0.000 0.298 191 F C 0.660 176.464 175.800 0.007 0.000 1.104 191 F CA 0.670 58.684 58.000 0.022 0.000 1.435 191 F CB 0.408 39.304 39.000 -0.174 0.000 1.078 191 F HN 0.463 nan 8.300 nan 0.000 0.546 192 S N -1.433 114.202 115.700 -0.109 0.000 2.567 192 S HA 0.378 4.845 4.470 -0.005 0.000 0.270 192 S C -2.609 171.859 174.600 -0.220 0.000 1.152 192 S CA -0.911 57.138 58.200 -0.253 0.000 0.835 192 S CB 1.236 64.285 63.200 -0.252 0.000 1.115 192 S HN -0.189 nan 8.310 nan 0.000 0.459 193 P HA 0.144 nan 4.420 nan 0.000 0.233 193 P C 0.282 177.356 177.300 -0.376 0.000 1.167 193 P CA 0.660 63.493 63.100 -0.445 0.000 0.770 193 P CB -0.147 31.158 31.700 -0.658 0.000 0.837 194 Y N -1.023 119.256 120.300 -0.035 0.000 2.503 194 Y HA 0.232 4.779 4.550 -0.005 0.000 0.277 194 Y C 1.358 177.240 175.900 -0.030 0.000 1.102 194 Y CA -0.572 57.510 58.100 -0.030 0.000 1.261 194 Y CB -0.587 37.850 38.460 -0.037 0.000 1.096 194 Y HN -0.157 nan 8.280 nan 0.000 0.546 195 I N 0.589 121.198 120.570 0.066 0.000 2.488 195 I HA 0.231 4.398 4.170 -0.005 0.000 0.299 195 I C -0.556 175.580 176.117 0.030 0.000 0.984 195 I CA -0.568 60.755 61.300 0.037 0.000 1.250 195 I CB 1.136 39.130 38.000 -0.010 0.000 1.389 195 I HN -0.091 nan 8.210 nan 0.000 0.488 196 D N 2.429 122.848 120.400 0.032 0.000 2.449 196 D HA 0.193 4.831 4.640 -0.005 0.000 0.250 196 D C -0.079 176.229 176.300 0.013 0.000 1.050 196 D CA -0.403 53.610 54.000 0.022 0.000 1.024 196 D CB 0.527 41.341 40.800 0.023 0.000 1.218 196 D HN 0.491 nan 8.370 nan 0.000 0.566 197 N N -0.114 118.589 118.700 0.005 0.000 2.696 197 N HA -0.215 4.522 4.740 -0.005 0.000 0.271 197 N C -1.681 173.817 175.510 -0.020 0.000 0.997 197 N CA 0.346 53.391 53.050 -0.008 0.000 0.801 197 N CB -0.795 37.687 38.487 -0.009 0.000 0.913 197 N HN 0.320 nan 8.380 nan 0.000 0.557 198 L N 0.483 121.697 121.223 -0.016 0.000 2.493 198 L HA 0.689 5.027 4.340 -0.005 0.000 0.265 198 L C -0.370 176.491 176.870 -0.015 0.000 0.954 198 L CA -0.166 54.650 54.840 -0.040 0.000 0.844 198 L CB 1.935 43.983 42.059 -0.019 0.000 1.302 198 L HN 0.267 nan 8.230 nan 0.000 0.405 199 T N 1.524 116.028 114.554 -0.082 0.000 2.841 199 T HA 0.495 4.843 4.350 -0.005 0.000 0.296 199 T C -2.016 172.529 174.700 -0.258 0.000 1.166 199 T CA -0.516 61.550 62.100 -0.056 0.000 1.007 199 T CB 1.555 70.464 68.868 0.069 0.000 1.253 199 T HN 0.614 nan 8.240 nan 0.000 0.511 200 D N 1.807 121.992 120.400 -0.358 0.000 2.440 200 D HA 0.411 5.049 4.640 -0.005 0.000 0.239 200 D C -1.816 174.259 176.300 -0.374 0.000 1.084 200 D CA -2.191 51.424 54.000 -0.641 0.000 0.843 200 D CB 2.264 42.279 40.800 -1.308 0.000 1.097 200 D HN 0.194 nan 8.370 nan 0.000 0.531 201 P HA -0.141 nan 4.420 nan 0.000 0.219 201 P C 1.275 178.609 177.300 0.057 0.000 1.146 201 P CA 0.979 63.942 63.100 -0.229 0.000 0.808 201 P CB 0.201 31.589 31.700 -0.520 0.000 0.779 202 S N -2.424 113.313 115.700 0.061 0.000 2.603 202 S HA -0.120 4.348 4.470 -0.005 0.000 0.229 202 S C 1.393 176.288 174.600 0.493 0.000 0.972 202 S CA 0.561 58.925 58.200 0.273 0.000 0.935 202 S CB -1.108 62.281 63.200 0.315 0.000 0.769 202 S HN 0.053 nan 8.310 nan 0.000 0.536 203 Y N 0.953 121.407 120.300 0.256 0.000 2.503 203 Y HA 0.308 4.855 4.550 -0.005 0.000 0.278 203 Y C 1.238 177.266 175.900 0.212 0.000 1.111 203 Y CA -1.045 57.192 58.100 0.229 0.000 1.270 203 Y CB -1.056 37.501 38.460 0.163 0.000 1.063 203 Y HN 0.415 nan 8.280 nan 0.000 0.548 204 H N 1.399 120.667 119.070 0.329 0.000 2.975 204 H HA 0.179 4.732 4.556 -0.005 0.000 0.303 204 H C -0.175 175.269 175.328 0.194 0.000 1.023 204 H CA 0.663 56.902 56.048 0.317 0.000 1.473 204 H CB 0.619 30.510 29.762 0.216 0.000 1.498 204 H HN 0.091 nan 8.280 nan 0.000 0.549 205 I N 6.515 127.163 120.570 0.131 0.000 2.862 205 I HA 0.121 4.288 4.170 -0.005 0.000 0.285 205 I C -1.870 174.058 176.117 -0.316 0.000 1.339 205 I CA -1.710 59.419 61.300 -0.285 0.000 1.002 205 I CB 1.534 39.002 38.000 -0.886 0.000 1.618 205 I HN 0.293 nan 8.210 nan 0.000 0.593 206 P HA -0.328 nan 4.420 nan 0.000 0.219 206 P C 1.756 179.173 177.300 0.195 0.000 1.158 206 P CA 2.003 65.330 63.100 0.378 0.000 0.895 206 P CB 0.294 32.225 31.700 0.384 0.000 0.792 207 A N -1.547 121.324 122.820 0.085 0.000 1.948 207 A HA -0.239 4.078 4.320 -0.005 0.000 0.220 207 A C 2.054 179.742 177.584 0.172 0.000 1.177 207 A CA 1.630 53.776 52.037 0.181 0.000 0.636 207 A CB -1.701 17.391 19.000 0.152 0.000 0.815 207 A HN 0.052 nan 8.150 nan 0.000 0.449 208 F N -0.857 118.799 119.950 -0.490 0.000 2.126 208 F HA -0.153 4.371 4.527 -0.005 0.000 0.299 208 F C 2.294 177.299 175.800 -1.325 0.000 1.096 208 F CA 0.789 58.147 58.000 -1.071 0.000 1.255 208 F CB -1.502 36.671 39.000 -1.379 0.000 0.997 208 F HN 0.380 nan 8.300 nan 0.000 0.479 209 Y N 0.213 120.296 120.300 -0.361 0.000 2.114 209 Y HA -0.219 4.329 4.550 -0.005 0.000 0.284 209 Y C 2.444 178.398 175.900 0.090 0.000 1.143 209 Y CA 1.019 59.054 58.100 -0.108 0.000 1.135 209 Y CB -1.424 37.187 38.460 0.251 0.000 0.980 209 Y HN 0.030 nan 8.280 nan 0.000 0.499 210 D N -0.752 119.836 120.400 0.313 0.000 2.133 210 D HA -0.271 4.366 4.640 -0.005 0.000 0.192 210 D C 2.019 178.538 176.300 0.365 0.000 1.001 210 D CA 1.976 56.194 54.000 0.363 0.000 0.844 210 D CB -0.691 40.353 40.800 0.408 0.000 0.944 210 D HN 0.445 nan 8.370 nan 0.000 0.447 211 Y N 1.031 121.369 120.300 0.064 0.000 2.114 211 Y HA -0.259 4.288 4.550 -0.004 0.000 0.284 211 Y C 2.187 178.128 175.900 0.069 0.000 1.143 211 Y CA 1.383 59.444 58.100 -0.065 0.000 1.135 211 Y CB -0.578 37.446 38.460 -0.726 0.000 0.980 211 Y HN -0.198 nan 8.280 nan 0.000 0.499 212 F N 0.662 120.514 119.950 -0.164 0.000 2.063 212 F HA -0.335 4.189 4.527 -0.005 0.000 0.298 212 F C 2.757 178.442 175.800 -0.190 0.000 1.105 212 F CA 1.201 58.971 58.000 -0.383 0.000 1.215 212 F CB -1.768 36.790 39.000 -0.736 0.000 0.972 212 F HN 0.222 nan 8.300 nan 0.000 0.483 213 A N 0.227 123.216 122.820 0.283 0.000 1.917 213 A HA -0.238 4.079 4.320 -0.005 0.000 0.219 213 A C 2.043 179.769 177.584 0.236 0.000 1.182 213 A CA 2.073 54.323 52.037 0.355 0.000 0.633 213 A CB -0.895 18.346 19.000 0.401 0.000 0.819 213 A HN 0.399 nan 8.150 nan 0.000 0.448 214 N N 0.249 119.070 118.700 0.200 0.000 2.512 214 N HA -0.038 4.699 4.740 -0.005 0.000 0.183 214 N C 0.751 176.379 175.510 0.196 0.000 1.073 214 N CA 0.690 53.858 53.050 0.198 0.000 0.911 214 N CB -0.296 38.348 38.487 0.263 0.000 0.964 214 N HN 0.579 nan 8.380 nan 0.000 0.447 215 N N 0.150 118.915 118.700 0.108 0.000 2.184 215 N HA 0.039 4.776 4.740 -0.005 0.000 0.206 215 N C -0.061 175.643 175.510 0.323 0.000 1.151 215 N CA 0.024 53.221 53.050 0.245 0.000 0.878 215 N CB 1.661 40.099 38.487 -0.081 0.000 1.014 215 N HN 0.042 nan 8.380 nan 0.000 0.512 216 V N -0.494 119.512 119.914 0.153 0.000 2.532 216 V HA 0.409 4.526 4.120 -0.005 0.000 0.295 216 V C 1.365 177.419 176.094 -0.067 0.000 1.041 216 V CA -0.527 61.825 62.300 0.087 0.000 0.926 216 V CB 1.403 33.326 31.823 0.168 0.000 0.992 216 V HN 0.037 nan 8.190 nan 0.000 0.457 217 T N 0.735 115.164 114.554 -0.208 0.000 2.939 217 T HA 0.024 4.372 4.350 -0.005 0.000 0.254 217 T C 0.928 175.546 174.700 -0.137 0.000 1.041 217 T CA 0.701 62.590 62.100 -0.352 0.000 1.142 217 T CB -0.470 68.095 68.868 -0.505 0.000 0.874 217 T HN 0.915 nan 8.240 nan 0.000 0.452 218 N N 1.688 120.352 118.700 -0.060 0.000 2.525 218 N HA 0.038 4.775 4.740 -0.005 0.000 0.271 218 N C 0.687 176.210 175.510 0.022 0.000 1.194 218 N CA -0.234 52.807 53.050 -0.016 0.000 0.964 218 N CB 1.599 40.082 38.487 -0.006 0.000 1.126 218 N HN -0.014 nan 8.380 nan 0.000 0.452 219 Q N 2.488 122.302 119.800 0.023 0.000 2.291 219 Q HA 0.070 4.407 4.340 -0.005 0.000 0.205 219 Q C 1.721 177.754 176.000 0.055 0.000 0.970 219 Q CA 1.598 57.425 55.803 0.041 0.000 0.876 219 Q CB -0.468 28.289 28.738 0.031 0.000 0.935 219 Q HN 0.791 nan 8.270 nan 0.000 0.455 220 A N 0.471 123.318 122.820 0.044 0.000 1.841 220 A HA -0.174 4.143 4.320 -0.005 0.000 0.214 220 A C 1.782 179.411 177.584 0.076 0.000 1.195 220 A CA 1.766 53.829 52.037 0.045 0.000 0.611 220 A CB -0.682 18.328 19.000 0.017 0.000 0.835 220 A HN 0.378 nan 8.150 nan 0.000 0.443 221 D N -0.148 120.304 120.400 0.086 0.000 2.178 221 D HA -0.101 4.537 4.640 -0.005 0.000 0.202 221 D C 1.889 178.361 176.300 0.287 0.000 0.974 221 D CA 1.047 55.139 54.000 0.153 0.000 0.841 221 D CB -0.259 40.637 40.800 0.160 0.000 0.953 221 D HN 0.456 nan 8.370 nan 0.000 0.478 222 K N 0.590 121.127 120.400 0.229 0.000 2.044 222 K HA -0.155 4.162 4.320 -0.005 0.000 0.210 222 K C 1.864 178.611 176.600 0.245 0.000 1.049 222 K CA 1.130 57.569 56.287 0.253 0.000 0.927 222 K CB -0.311 32.289 32.500 0.166 0.000 0.713 222 K HN 0.147 nan 8.250 nan 0.000 0.443 223 N N 0.137 118.939 118.700 0.169 0.000 2.084 223 N HA -0.192 4.546 4.740 -0.005 0.000 0.190 223 N C 1.701 177.275 175.510 0.106 0.000 1.030 223 N CA 1.096 54.222 53.050 0.126 0.000 0.849 223 N CB -0.318 38.220 38.487 0.085 0.000 1.012 223 N HN 0.195 nan 8.380 nan 0.000 0.423 224 Y N 0.252 120.529 120.300 -0.039 0.000 2.002 224 Y HA -0.332 4.216 4.550 -0.005 0.000 0.268 224 Y C 1.687 177.485 175.900 -0.169 0.000 1.177 224 Y CA 1.863 59.841 58.100 -0.205 0.000 1.111 224 Y CB -0.712 37.491 38.460 -0.429 0.000 0.952 224 Y HN 0.183 nan 8.280 nan 0.000 0.491 225 W N -0.601 120.799 121.300 0.167 0.000 2.381 225 W HA -0.129 4.529 4.660 -0.005 0.000 0.301 225 W C 2.865 179.450 176.519 0.111 0.000 1.205 225 W CA 1.896 59.334 57.345 0.155 0.000 1.285 225 W CB -0.754 28.943 29.460 0.395 0.000 1.133 225 W HN 0.005 nan 8.180 nan 0.000 0.521 226 R N 0.742 121.438 120.500 0.327 0.000 2.091 226 R HA -0.222 4.116 4.340 -0.005 0.000 0.238 226 R C 1.619 177.991 176.300 0.120 0.000 1.136 226 R CA 2.142 58.378 56.100 0.227 0.000 0.959 226 R CB -1.384 29.028 30.300 0.186 0.000 0.856 226 R HN 0.431 nan 8.270 nan 0.000 0.437 227 Q N -0.097 119.713 119.800 0.017 0.000 2.020 227 Q HA -0.087 4.250 4.340 -0.005 0.000 0.202 227 Q C 2.401 178.329 176.000 -0.120 0.000 0.982 227 Q CA 1.999 57.760 55.803 -0.070 0.000 0.838 227 Q CB -0.201 28.447 28.738 -0.150 0.000 0.899 227 Q HN 0.451 nan 8.270 nan 0.000 0.423 228 V N 0.852 120.623 119.914 -0.238 0.000 2.453 228 V HA -0.326 3.791 4.120 -0.005 0.000 0.252 228 V C 2.149 178.139 176.094 -0.173 0.000 1.068 228 V CA 1.810 63.925 62.300 -0.308 0.000 1.070 228 V CB -1.183 30.394 31.823 -0.411 0.000 0.664 228 V HN 0.431 nan 8.190 nan 0.000 0.461 229 A N -0.263 122.611 122.820 0.090 0.000 1.872 229 A HA -0.182 4.135 4.320 -0.005 0.000 0.214 229 A C 2.414 180.101 177.584 0.173 0.000 1.187 229 A CA 2.293 54.489 52.037 0.265 0.000 0.614 229 A CB -1.004 18.207 19.000 0.351 0.000 0.826 229 A HN 0.467 nan 8.150 nan 0.000 0.442 230 T N 0.350 114.967 114.554 0.105 0.000 2.635 230 T HA -0.175 4.172 4.350 -0.005 0.000 0.267 230 T C 1.931 176.643 174.700 0.020 0.000 1.040 230 T CA 1.855 63.995 62.100 0.065 0.000 1.156 230 T CB -0.263 68.628 68.868 0.039 0.000 0.863 230 T HN 0.513 nan 8.240 nan 0.000 0.430 231 K N 0.861 121.253 120.400 -0.015 0.000 2.097 231 K HA -0.050 4.267 4.320 -0.005 0.000 0.206 231 K C 2.737 179.335 176.600 -0.003 0.000 1.049 231 K CA 1.272 57.537 56.287 -0.035 0.000 0.933 231 K CB -0.324 32.136 32.500 -0.067 0.000 0.717 231 K HN 0.223 nan 8.250 nan 0.000 0.442 232 S N 0.850 116.588 115.700 0.064 0.000 2.383 232 S HA -0.105 4.362 4.470 -0.005 0.000 0.227 232 S C 2.031 176.701 174.600 0.118 0.000 1.026 232 S CA 0.968 59.317 58.200 0.249 0.000 0.981 232 S CB 0.047 63.459 63.200 0.355 0.000 0.818 232 S HN 0.205 nan 8.310 nan 0.000 0.472 233 R N -0.038 120.500 120.500 0.064 0.000 2.062 233 R HA -0.026 4.312 4.340 -0.005 0.000 0.231 233 R C 2.491 178.529 176.300 -0.437 0.000 1.136 233 R CA 1.925 57.960 56.100 -0.109 0.000 0.948 233 R CB -0.827 29.510 30.300 0.062 0.000 0.845 233 R HN 0.381 nan 8.270 nan 0.000 0.430 234 T N 1.929 116.325 114.554 -0.262 0.000 2.653 234 T HA -0.211 4.136 4.350 -0.005 0.000 0.268 234 T C 1.610 176.137 174.700 -0.289 0.000 1.035 234 T CA 1.353 63.292 62.100 -0.267 0.000 1.154 234 T CB -0.273 68.510 68.868 -0.143 0.000 0.862 234 T HN 0.119 nan 8.240 nan 0.000 0.441 235 L N 0.608 121.686 121.223 -0.242 0.000 1.989 235 L HA -0.066 4.271 4.340 -0.005 0.000 0.211 235 L C 2.378 179.047 176.870 -0.335 0.000 1.071 235 L CA 1.849 56.517 54.840 -0.286 0.000 0.749 235 L CB -0.861 40.978 42.059 -0.366 0.000 0.890 235 L HN 0.363 nan 8.230 nan 0.000 0.431 236 L N -0.436 120.561 121.223 -0.377 0.000 2.056 236 L HA -0.256 4.082 4.340 -0.005 0.000 0.207 236 L C 2.675 179.382 176.870 -0.272 0.000 1.078 236 L CA 1.137 55.826 54.840 -0.252 0.000 0.749 236 L CB -0.523 41.487 42.059 -0.083 0.000 0.901 236 L HN 0.284 nan 8.230 nan 0.000 0.433 237 K N 0.229 120.187 120.400 -0.737 0.000 2.001 237 K HA -0.210 4.108 4.320 -0.005 0.000 0.214 237 K C 2.016 178.488 176.600 -0.214 0.000 1.050 237 K CA 1.920 57.825 56.287 -0.636 0.000 0.934 237 K CB -0.062 31.957 32.500 -0.802 0.000 0.718 237 K HN 0.301 nan 8.250 nan 0.000 0.443 238 N N 0.280 118.854 118.700 -0.211 0.000 2.025 238 N HA -0.217 4.521 4.740 -0.005 0.000 0.194 238 N C 1.815 177.278 175.510 -0.078 0.000 1.044 238 N CA 1.570 54.548 53.050 -0.120 0.000 0.851 238 N CB -0.992 37.424 38.487 -0.118 0.000 1.036 238 N HN 0.350 nan 8.380 nan 0.000 0.422 239 H N 0.108 119.050 119.070 -0.212 0.000 2.357 239 H HA -0.123 4.430 4.556 -0.005 0.000 0.296 239 H C 1.723 176.908 175.328 -0.238 0.000 1.108 239 H CA 1.746 57.633 56.048 -0.268 0.000 1.273 239 H CB -0.474 29.050 29.762 -0.396 0.000 1.367 239 H HN 0.135 nan 8.280 nan 0.000 0.498 240 F N -0.210 119.629 119.950 -0.185 0.000 2.206 240 F HA -0.097 4.427 4.527 -0.005 0.000 0.298 240 F C 2.700 178.418 175.800 -0.136 0.000 1.090 240 F CA 1.525 59.423 58.000 -0.171 0.000 1.323 240 F CB -0.684 38.321 39.000 0.007 0.000 1.028 240 F HN 0.156 nan 8.300 nan 0.000 0.492 241 T N 0.073 114.667 114.554 0.066 0.000 2.684 241 T HA -0.192 4.155 4.350 -0.005 0.000 0.267 241 T C 2.044 176.724 174.700 -0.033 0.000 1.036 241 T CA 1.364 63.471 62.100 0.012 0.000 1.148 241 T CB -0.184 68.674 68.868 -0.016 0.000 0.863 241 T HN 0.167 nan 8.240 nan 0.000 0.436 242 K N 1.107 121.462 120.400 -0.074 0.000 2.147 242 K HA -0.036 4.282 4.320 -0.005 0.000 0.205 242 K C 2.325 178.893 176.600 -0.053 0.000 1.049 242 K CA 1.264 57.512 56.287 -0.065 0.000 0.936 242 K CB -0.426 32.039 32.500 -0.059 0.000 0.722 242 K HN 0.436 nan 8.250 nan 0.000 0.446 243 V N -1.528 118.291 119.914 -0.159 0.000 3.573 243 V HA 0.050 4.167 4.120 -0.005 0.000 0.270 243 V C 0.923 176.988 176.094 -0.048 0.000 1.221 243 V CA -0.012 62.221 62.300 -0.111 0.000 1.163 243 V CB -0.103 31.526 31.823 -0.323 0.000 0.847 243 V HN -0.039 nan 8.190 nan 0.000 0.468 244 S N 1.209 116.880 115.700 -0.047 0.000 2.544 244 S HA 0.448 4.915 4.470 -0.005 0.000 0.290 244 S C 1.206 175.707 174.600 -0.165 0.000 1.276 244 S CA 0.787 58.954 58.200 -0.055 0.000 1.075 244 S CB -0.354 62.828 63.200 -0.031 0.000 0.849 244 S HN 1.532 nan 8.310 nan 0.000 0.494 245 G N 3.965 112.651 108.800 -0.190 0.000 2.578 245 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.284 245 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.284 245 G C 0.234 174.434 174.900 -1.167 0.000 1.283 245 G CA -0.017 44.781 45.100 -0.502 0.000 0.944 245 G HN 0.955 nan 8.290 nan 0.000 0.558 246 S N 1.843 116.643 115.700 -1.500 0.000 2.537 246 S HA 0.435 4.903 4.470 -0.005 0.000 0.286 246 S C -0.289 173.945 174.600 -0.610 0.000 1.299 246 S CA 0.086 57.572 58.200 -1.190 0.000 1.067 246 S CB 0.908 63.728 63.200 -0.634 0.000 0.864 246 S HN 0.643 nan 8.310 nan 0.000 0.494 247 P HA 0.214 nan 4.420 nan 0.000 0.267 247 P C 0.226 177.265 177.300 -0.436 0.000 1.289 247 P CA 0.214 63.020 63.100 -0.489 0.000 0.866 247 P CB 0.239 31.745 31.700 -0.323 0.000 1.309 248 H N -2.328 116.532 119.070 -0.350 0.000 2.639 248 H HA 0.137 4.690 4.556 -0.005 0.000 0.267 248 H C 0.049 175.286 175.328 -0.152 0.000 0.958 248 H CA 0.129 56.076 56.048 -0.167 0.000 1.221 248 H CB -0.265 29.398 29.762 -0.165 0.000 1.446 248 H HN 0.091 nan 8.280 nan 0.000 0.512 249 W N 1.848 123.138 121.300 -0.017 0.000 5.361 249 W HA -0.285 4.373 4.660 -0.003 0.000 0.385 249 W C 0.073 176.452 176.519 -0.233 0.000 1.458 249 W CA 0.534 57.804 57.345 -0.125 0.000 0.922 249 W CB -2.546 26.815 29.460 -0.165 0.000 2.606 249 W HN 0.350 nan 8.180 nan 0.000 1.450 250 N N -2.425 116.275 118.700 0.000 0.000 2.878 250 N HA -0.214 4.523 4.740 -0.005 0.000 0.247 250 N C -0.290 175.207 175.510 -0.021 0.000 1.021 250 N CA 1.443 54.505 53.050 0.020 0.000 0.873 250 N CB -1.411 37.121 38.487 0.074 0.000 1.128 250 N HN 0.388 nan 8.380 nan 0.000 0.571 251 L N 2.197 123.319 121.223 -0.169 0.000 2.282 251 L HA 0.421 4.759 4.340 -0.005 0.000 0.288 251 L C -1.704 175.116 176.870 -0.084 0.000 1.033 251 L CA -1.465 53.246 54.840 -0.215 0.000 0.807 251 L CB 1.366 43.109 42.059 -0.526 0.000 1.209 251 L HN -0.208 nan 8.230 nan 0.000 0.423 252 P HA 0.097 nan 4.420 nan 0.000 0.271 252 P C -0.527 176.901 177.300 0.213 0.000 1.233 252 P CA -0.192 62.896 63.100 -0.019 0.000 0.789 252 P CB 0.729 32.432 31.700 0.005 0.000 0.951 253 T N -2.869 111.839 114.554 0.257 0.000 2.940 253 T HA 0.317 4.664 4.350 -0.005 0.000 0.288 253 T C 0.752 175.482 174.700 0.050 0.000 1.045 253 T CA -0.577 61.592 62.100 0.115 0.000 1.018 253 T CB 0.680 69.538 68.868 -0.018 0.000 1.151 253 T HN 0.218 nan 8.240 nan 0.000 0.529 254 F N 1.088 120.981 119.950 -0.096 0.000 2.095 254 F HA 0.313 4.837 4.527 -0.004 0.000 0.298 254 F C 0.248 175.887 175.800 -0.267 0.000 1.104 254 F CA 0.897 58.801 58.000 -0.159 0.000 1.232 254 F CB -0.271 38.629 39.000 -0.168 0.000 0.987 254 F HN 0.431 nan 8.300 nan 0.000 0.475 255 L N -0.462 120.425 121.223 -0.560 0.000 2.333 255 L HA 0.460 4.798 4.340 -0.005 0.000 0.263 255 L C -0.554 176.047 176.870 -0.449 0.000 1.014 255 L CA -0.836 53.581 54.840 -0.705 0.000 0.820 255 L CB 1.954 43.554 42.059 -0.764 0.000 1.352 255 L HN -0.083 nan 8.230 nan 0.000 0.421 256 S N 0.904 116.352 115.700 -0.420 0.000 2.541 256 S HA 0.605 5.073 4.470 -0.005 0.000 0.271 256 S C -1.026 173.443 174.600 -0.218 0.000 1.133 256 S CA -0.909 57.096 58.200 -0.324 0.000 0.876 256 S CB 1.632 64.550 63.200 -0.470 0.000 1.105 256 S HN 0.444 nan 8.310 nan 0.000 0.470 257 R N 2.657 123.069 120.500 -0.147 0.000 2.615 257 R HA 0.338 4.675 4.340 -0.005 0.000 0.270 257 R C 1.299 177.541 176.300 -0.096 0.000 1.081 257 R CA -0.506 55.536 56.100 -0.097 0.000 1.154 257 R CB -0.109 30.153 30.300 -0.063 0.000 1.063 257 R HN 0.782 nan 8.270 nan 0.000 0.519 258 L N 0.951 122.135 121.223 -0.066 0.000 2.349 258 L HA -0.201 4.136 4.340 -0.005 0.000 0.220 258 L C 1.482 178.311 176.870 -0.068 0.000 1.130 258 L CA 1.295 56.100 54.840 -0.057 0.000 0.791 258 L CB -0.561 41.480 42.059 -0.031 0.000 0.918 258 L HN 0.608 nan 8.230 nan 0.000 0.444 259 D N -0.147 120.216 120.400 -0.063 0.000 2.323 259 D HA -0.016 4.622 4.640 -0.005 0.000 0.209 259 D C 1.513 177.770 176.300 -0.072 0.000 0.973 259 D CA 0.953 54.917 54.000 -0.060 0.000 0.874 259 D CB 0.154 40.928 40.800 -0.043 0.000 0.930 259 D HN 0.243 nan 8.370 nan 0.000 0.521 260 G N -0.847 107.903 108.800 -0.083 0.000 2.148 260 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.203 260 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.203 260 G C 0.064 174.966 174.900 0.003 0.000 0.993 260 G CA 0.048 45.108 45.100 -0.067 0.000 0.661 260 G HN 0.365 nan 8.290 nan 0.000 0.518 261 S N 2.116 117.801 115.700 -0.025 0.000 2.528 261 S HA 0.506 4.973 4.470 -0.005 0.000 0.277 261 S C -2.091 172.497 174.600 -0.020 0.000 1.297 261 S CA -0.682 57.515 58.200 -0.005 0.000 1.052 261 S CB 1.357 64.552 63.200 -0.008 0.000 0.917 261 S HN 0.207 nan 8.310 nan 0.000 0.492 262 P HA 0.064 nan 4.420 nan 0.000 0.266 262 P C -0.759 176.499 177.300 -0.070 0.000 1.215 262 P CA -0.235 62.819 63.100 -0.077 0.000 0.763 262 P CB 0.235 31.805 31.700 -0.217 0.000 0.806 263 V N 6.212 126.053 119.914 -0.121 0.000 2.409 263 V HA -0.036 4.081 4.120 -0.005 0.000 0.270 263 V C 0.886 176.929 176.094 -0.085 0.000 1.019 263 V CA 0.228 62.464 62.300 -0.105 0.000 1.066 263 V CB -0.704 31.021 31.823 -0.163 0.000 1.021 263 V HN 0.396 nan 8.190 nan 0.000 0.476 264 I N 5.106 125.665 120.570 -0.019 0.000 2.496 264 I HA 0.402 4.569 4.170 -0.005 0.000 0.285 264 I C 1.214 177.321 176.117 -0.017 0.000 1.080 264 I CA 0.941 62.255 61.300 0.023 0.000 1.404 264 I CB -0.153 37.918 38.000 0.118 0.000 1.403 264 I HN 0.855 nan 8.210 nan 0.000 0.539 265 G N 6.559 115.323 108.800 -0.060 0.000 2.633 265 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.263 265 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.263 265 G C -0.601 174.154 174.900 -0.241 0.000 1.310 265 G CA -0.301 44.733 45.100 -0.109 0.000 0.914 265 G HN 0.563 nan 8.290 nan 0.000 0.569 266 Y N -0.072 120.156 120.300 -0.121 0.000 2.309 266 Y HA 0.456 5.003 4.550 -0.005 0.000 0.327 266 Y C 1.617 177.455 175.900 -0.104 0.000 1.172 266 Y CA 0.532 58.531 58.100 -0.168 0.000 1.280 266 Y CB 1.006 39.359 38.460 -0.178 0.000 1.234 266 Y HN 0.676 nan 8.280 nan 0.000 0.512 267 I N -0.526 120.054 120.570 0.018 0.000 4.390 267 I HA 0.415 4.583 4.170 -0.005 0.000 0.334 267 I C -0.912 175.340 176.117 0.225 0.000 1.379 267 I CA -0.312 61.046 61.300 0.096 0.000 1.197 267 I CB 0.487 38.538 38.000 0.085 0.000 1.396 267 I HN 0.289 nan 8.210 nan 0.000 0.511 268 F N -0.759 119.250 119.950 0.098 0.000 2.725 268 F HA 0.544 5.068 4.527 -0.004 0.000 0.309 268 F C -1.699 174.179 175.800 0.130 0.000 1.132 268 F CA -1.469 56.594 58.000 0.105 0.000 0.957 268 F CB 0.163 39.231 39.000 0.113 0.000 1.286 268 F HN -0.112 nan 8.300 nan 0.000 0.440 269 N N 1.538 120.435 118.700 0.329 0.000 2.468 269 N HA 0.473 5.210 4.740 -0.005 0.000 0.265 269 N C 0.839 176.526 175.510 0.294 0.000 1.199 269 N CA 1.301 54.467 53.050 0.194 0.000 0.928 269 N CB 1.230 39.818 38.487 0.169 0.000 1.059 269 N HN 1.252 nan 8.380 nan 0.000 0.467 270 G N 1.269 110.132 108.800 0.104 0.000 2.313 270 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.215 270 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.215 270 G C 0.178 175.126 174.900 0.080 0.000 1.023 270 G CA -0.289 44.921 45.100 0.184 0.000 0.626 270 G HN 0.677 nan 8.290 nan 0.000 0.503 271 Q N 1.427 121.015 119.800 -0.353 0.000 2.804 271 Q HA 0.253 4.590 4.340 -0.005 0.000 0.334 271 Q C 1.871 177.802 176.000 -0.115 0.000 1.105 271 Q CA 0.878 56.389 55.803 -0.488 0.000 1.128 271 Q CB 0.210 28.318 28.738 -1.051 0.000 0.972 271 Q HN 1.028 nan 8.270 nan 0.000 0.403 272 A N 5.159 127.940 122.820 -0.064 0.000 1.873 272 A HA -0.168 4.149 4.320 -0.005 0.000 0.218 272 A C 0.488 177.924 177.584 -0.247 0.000 1.193 272 A CA 1.584 53.559 52.037 -0.103 0.000 0.629 272 A CB 0.034 18.959 19.000 -0.125 0.000 0.826 272 A HN 0.818 nan 8.150 nan 0.000 0.447 273 N N -1.576 116.778 118.700 -0.576 0.000 2.405 273 N HA 0.466 5.203 4.740 -0.005 0.000 0.285 273 N C -3.281 171.514 175.510 -1.192 0.000 1.262 273 N CA -1.711 50.739 53.050 -0.999 0.000 0.773 273 N CB 1.005 38.854 38.487 -1.063 0.000 1.490 273 N HN -0.110 nan 8.380 nan 0.000 0.486 274 P HA 0.114 nan 4.420 nan 0.000 0.271 274 P C 0.884 177.822 177.300 -0.602 0.000 1.218 274 P CA -0.055 62.338 63.100 -1.178 0.000 0.780 274 P CB 0.469 31.579 31.700 -0.984 0.000 0.901 275 G N 2.338 110.935 108.800 -0.338 0.000 2.448 275 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.219 275 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.219 275 G C 1.066 175.916 174.900 -0.083 0.000 1.127 275 G CA 0.334 45.351 45.100 -0.138 0.000 0.766 275 G HN 0.613 nan 8.290 nan 0.000 0.552 276 Q N -0.578 119.160 119.800 -0.105 0.000 2.403 276 Q HA -0.003 4.335 4.340 -0.005 0.000 0.203 276 Q C -0.086 175.940 176.000 0.043 0.000 0.932 276 Q CA -0.362 55.372 55.803 -0.114 0.000 0.945 276 Q CB -0.237 28.375 28.738 -0.210 0.000 1.045 276 Q HN 0.388 nan 8.270 nan 0.000 0.511 277 W N 1.885 123.111 121.300 -0.123 0.000 2.216 277 W HA 0.151 4.809 4.660 -0.004 0.000 0.326 277 W C -0.080 176.454 176.519 0.026 0.000 1.319 277 W CA -1.261 56.048 57.345 -0.060 0.000 1.213 277 W CB -0.079 29.309 29.460 -0.119 0.000 1.171 277 W HN 0.105 nan 8.180 nan 0.000 0.557 278 Y N 5.147 125.533 120.300 0.144 0.000 2.504 278 Y HA 0.312 4.859 4.550 -0.005 0.000 0.351 278 Y C 0.014 176.011 175.900 0.163 0.000 0.988 278 Y CA -0.230 57.965 58.100 0.158 0.000 1.239 278 Y CB -0.117 38.431 38.460 0.145 0.000 1.128 278 Y HN 0.523 nan 8.280 nan 0.000 0.525 279 E N 3.013 123.019 120.200 -0.323 0.000 2.431 279 E HA 0.315 4.662 4.350 -0.005 0.000 0.240 279 E C 0.117 176.168 176.600 -0.916 0.000 0.867 279 E CA -0.532 55.515 56.400 -0.588 0.000 0.888 279 E CB -0.178 29.274 29.700 -0.415 0.000 1.739 279 E HN 0.282 nan 8.360 nan 0.000 0.413 280 F N 0.844 120.254 119.950 -0.900 0.000 2.115 280 F HA -0.152 4.372 4.527 -0.006 0.000 0.300 280 F C 1.485 176.996 175.800 -0.482 0.000 1.092 280 F CA 2.020 59.240 58.000 -1.300 0.000 1.245 280 F CB -0.770 37.672 39.000 -0.930 0.000 0.995 280 F HN 0.362 nan 8.300 nan 0.000 0.481 281 D N -0.102 120.314 120.400 0.027 0.000 2.091 281 D HA -0.048 4.589 4.640 -0.005 0.000 0.199 281 D C 2.389 178.841 176.300 0.255 0.000 0.980 281 D CA 1.458 55.627 54.000 0.281 0.000 0.831 281 D CB -0.819 40.235 40.800 0.423 0.000 0.987 281 D HN 0.162 nan 8.370 nan 0.000 0.460 282 A N 0.606 123.509 122.820 0.139 0.000 2.024 282 A HA -0.196 4.121 4.320 -0.005 0.000 0.220 282 A C 1.738 179.497 177.584 0.292 0.000 1.164 282 A CA 1.087 53.226 52.037 0.170 0.000 0.643 282 A CB -1.146 17.928 19.000 0.123 0.000 0.806 282 A HN 0.273 nan 8.150 nan 0.000 0.451 283 W N 0.373 121.619 121.300 -0.090 0.000 2.292 283 W HA -0.218 4.439 4.660 -0.005 0.000 0.304 283 W C 2.287 178.931 176.519 0.209 0.000 1.228 283 W CA 1.609 59.009 57.345 0.092 0.000 1.241 283 W CB -0.590 28.976 29.460 0.176 0.000 1.142 283 W HN 0.422 nan 8.180 nan 0.000 0.520 284 R N -0.613 120.160 120.500 0.455 0.000 2.297 284 R HA 0.058 4.395 4.340 -0.005 0.000 0.197 284 R C 1.773 178.233 176.300 0.267 0.000 0.943 284 R CA 0.690 56.983 56.100 0.323 0.000 1.038 284 R CB -0.539 29.971 30.300 0.349 0.000 0.957 284 R HN 0.096 nan 8.270 nan 0.000 0.484 285 V N 2.513 122.614 119.914 0.312 0.000 2.295 285 V HA -0.244 3.873 4.120 -0.005 0.000 0.246 285 V C 2.413 178.710 176.094 0.337 0.000 1.049 285 V CA 2.019 64.508 62.300 0.314 0.000 1.024 285 V CB -0.544 31.456 31.823 0.294 0.000 0.648 285 V HN 0.352 nan 8.190 nan 0.000 0.447 286 I N -1.985 118.778 120.570 0.322 0.000 2.394 286 I HA -0.224 3.943 4.170 -0.005 0.000 0.251 286 I C 2.446 178.575 176.117 0.020 0.000 1.136 286 I CA 1.802 63.202 61.300 0.167 0.000 1.425 286 I CB -0.541 37.504 38.000 0.075 0.000 1.079 286 I HN 0.263 nan 8.210 nan 0.000 0.425 287 M N 1.972 121.581 119.600 0.015 0.000 2.080 287 M HA -0.219 4.258 4.480 -0.005 0.000 0.260 287 M C 1.960 178.165 176.300 -0.158 0.000 1.068 287 M CA 2.125 57.361 55.300 -0.107 0.000 1.109 287 M CB -0.374 32.177 32.600 -0.081 0.000 1.342 287 M HN 0.344 nan 8.290 nan 0.000 0.405 288 N N 0.061 118.738 118.700 -0.039 0.000 2.166 288 N HA -0.125 4.612 4.740 -0.005 0.000 0.186 288 N C 1.676 177.170 175.510 -0.027 0.000 1.019 288 N CA 1.496 54.512 53.050 -0.057 0.000 0.856 288 N CB -0.747 37.779 38.487 0.066 0.000 0.993 288 N HN 0.274 nan 8.380 nan 0.000 0.426 289 V N 1.021 120.975 119.914 0.066 0.000 2.261 289 V HA -0.172 3.945 4.120 -0.005 0.000 0.246 289 V C 2.513 178.545 176.094 -0.104 0.000 1.047 289 V CA 2.094 64.434 62.300 0.066 0.000 1.015 289 V CB -1.389 30.464 31.823 0.051 0.000 0.642 289 V HN 0.332 nan 8.190 nan 0.000 0.446 290 G N -0.090 108.612 108.800 -0.164 0.000 2.553 290 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.218 290 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.218 290 G C 1.683 176.444 174.900 -0.231 0.000 1.195 290 G CA 1.450 46.416 45.100 -0.223 0.000 0.779 290 G HN 0.479 nan 8.290 nan 0.000 0.577 291 L N 0.169 121.211 121.223 -0.303 0.000 2.021 291 L HA -0.184 4.154 4.340 -0.005 0.000 0.215 291 L C 2.465 179.214 176.870 -0.201 0.000 1.074 291 L CA 2.736 57.390 54.840 -0.311 0.000 0.760 291 L CB -0.390 41.385 42.059 -0.472 0.000 0.889 291 L HN 0.337 nan 8.230 nan 0.000 0.433 292 D N -0.526 119.770 120.400 -0.173 0.000 2.084 292 D HA -0.174 4.463 4.640 -0.005 0.000 0.196 292 D C 2.181 178.326 176.300 -0.259 0.000 0.985 292 D CA 1.521 55.454 54.000 -0.112 0.000 0.826 292 D CB -0.075 40.783 40.800 0.097 0.000 0.978 292 D HN 0.440 nan 8.370 nan 0.000 0.456 293 A N -0.541 121.980 122.820 -0.498 0.000 1.986 293 A HA -0.281 4.036 4.320 -0.005 0.000 0.220 293 A C 2.180 179.577 177.584 -0.311 0.000 1.171 293 A CA 2.086 53.702 52.037 -0.702 0.000 0.640 293 A CB -1.133 17.459 19.000 -0.681 0.000 0.811 293 A HN 0.605 nan 8.150 nan 0.000 0.451 294 H N -1.451 117.431 119.070 -0.314 0.000 2.284 294 H HA 0.012 4.566 4.556 -0.004 0.000 0.304 294 H C 1.930 177.107 175.328 -0.251 0.000 1.069 294 H CA 1.025 56.931 56.048 -0.236 0.000 1.327 294 H CB -0.008 29.657 29.762 -0.162 0.000 1.387 294 H HN 0.316 nan 8.280 nan 0.000 0.498 295 L N 0.185 121.236 121.223 -0.286 0.000 2.095 295 L HA -0.091 4.246 4.340 -0.005 0.000 0.204 295 L C 1.930 178.657 176.870 -0.239 0.000 1.080 295 L CA 1.146 55.708 54.840 -0.463 0.000 0.759 295 L CB -0.369 41.259 42.059 -0.718 0.000 0.914 295 L HN 0.469 nan 8.230 nan 0.000 0.439 296 M N -1.321 118.200 119.600 -0.132 0.000 2.414 296 M HA 0.299 4.776 4.480 -0.005 0.000 0.251 296 M C 0.600 176.878 176.300 -0.037 0.000 1.116 296 M CA 0.278 55.579 55.300 0.001 0.000 1.056 296 M CB -0.084 32.577 32.600 0.101 0.000 1.388 296 M HN 0.203 nan 8.290 nan 0.000 0.487 297 G N 0.720 109.435 108.800 -0.140 0.000 2.674 297 G HA2 0.133 4.090 3.960 -0.005 0.000 0.686 297 G HA3 0.133 4.090 3.960 -0.005 0.000 0.686 297 G C -0.789 173.935 174.900 -0.294 0.000 1.195 297 G CA -0.604 44.403 45.100 -0.156 0.000 0.776 297 G HN 0.547 nan 8.290 nan 0.000 0.654 298 A N 2.062 124.705 122.820 -0.294 0.000 2.279 298 A HA 0.708 5.026 4.320 -0.005 0.000 0.306 298 A C 0.507 178.031 177.584 -0.100 0.000 1.300 298 A CA -0.147 51.661 52.037 -0.380 0.000 0.925 298 A CB 0.632 19.443 19.000 -0.315 0.000 1.152 298 A HN 0.705 nan 8.150 nan 0.000 0.544 299 Q N 0.986 120.879 119.800 0.154 0.000 2.237 299 Q HA 0.535 4.872 4.340 -0.005 0.000 0.219 299 Q C 1.509 177.484 176.000 -0.041 0.000 0.999 299 Q CA 0.225 56.082 55.803 0.090 0.000 0.959 299 Q CB 0.657 29.496 28.738 0.168 0.000 1.173 299 Q HN 0.729 nan 8.270 nan 0.000 0.527 300 A N 1.139 123.956 122.820 -0.004 0.000 1.902 300 A HA -0.150 4.167 4.320 -0.005 0.000 0.217 300 A C 1.733 179.290 177.584 -0.045 0.000 1.181 300 A CA 1.787 53.813 52.037 -0.019 0.000 0.623 300 A CB -1.050 17.967 19.000 0.028 0.000 0.818 300 A HN 0.894 nan 8.150 nan 0.000 0.443 301 W N 0.366 121.616 121.300 -0.084 0.000 2.318 301 W HA -0.300 4.357 4.660 -0.005 0.000 0.313 301 W C 1.638 178.032 176.519 -0.208 0.000 1.221 301 W CA 1.595 58.848 57.345 -0.153 0.000 1.266 301 W CB -1.396 27.962 29.460 -0.171 0.000 1.150 301 W HN 0.552 nan 8.180 nan 0.000 0.496 302 H N 1.262 119.620 119.070 -1.187 0.000 2.252 302 H HA -0.198 4.355 4.556 -0.005 0.000 0.292 302 H C 2.393 177.384 175.328 -0.562 0.000 1.082 302 H CA 3.327 58.698 56.048 -1.129 0.000 1.229 302 H CB -0.434 28.742 29.762 -0.976 0.000 1.353 302 H HN 0.054 nan 8.280 nan 0.000 0.488 303 K N -0.049 120.204 120.400 -0.245 0.000 2.020 303 K HA -0.205 4.113 4.320 -0.005 0.000 0.212 303 K C 2.618 179.116 176.600 -0.170 0.000 1.050 303 K CA 1.557 57.738 56.287 -0.176 0.000 0.929 303 K CB -0.306 32.121 32.500 -0.121 0.000 0.714 303 K HN 0.206 nan 8.250 nan 0.000 0.443 304 S N 0.857 116.471 115.700 -0.143 0.000 2.359 304 S HA -0.212 4.255 4.470 -0.005 0.000 0.224 304 S C 2.160 176.635 174.600 -0.207 0.000 1.035 304 S CA 1.425 59.554 58.200 -0.118 0.000 1.018 304 S CB -0.308 62.860 63.200 -0.053 0.000 0.876 304 S HN 0.346 nan 8.310 nan 0.000 0.448 305 A N 1.637 124.241 122.820 -0.361 0.000 1.851 305 A HA -0.035 4.282 4.320 -0.005 0.000 0.216 305 A C 2.605 179.836 177.584 -0.588 0.000 1.195 305 A CA 2.575 54.134 52.037 -0.796 0.000 0.622 305 A CB -1.514 16.700 19.000 -1.309 0.000 0.831 305 A HN 1.156 nan 8.150 nan 0.000 0.444 306 V N -1.484 118.182 119.914 -0.413 0.000 2.270 306 V HA -0.226 3.891 4.120 -0.005 0.000 0.245 306 V C 2.027 177.982 176.094 -0.231 0.000 1.043 306 V CA 2.098 64.228 62.300 -0.283 0.000 1.014 306 V CB -1.403 30.274 31.823 -0.243 0.000 0.645 306 V HN 0.449 nan 8.190 nan 0.000 0.447 307 N N 1.382 119.970 118.700 -0.186 0.000 2.005 307 N HA -0.231 4.506 4.740 -0.005 0.000 0.199 307 N C 1.841 177.296 175.510 -0.092 0.000 1.054 307 N CA 2.515 55.491 53.050 -0.123 0.000 0.864 307 N CB -0.546 37.891 38.487 -0.082 0.000 1.063 307 N HN 0.554 nan 8.380 nan 0.000 0.428 308 K N 0.715 121.070 120.400 -0.075 0.000 2.063 308 K HA -0.038 4.280 4.320 -0.005 0.000 0.208 308 K C 2.074 178.675 176.600 0.002 0.000 1.048 308 K CA 1.362 57.640 56.287 -0.014 0.000 0.928 308 K CB -0.322 32.177 32.500 -0.002 0.000 0.713 308 K HN 0.234 nan 8.250 nan 0.000 0.442 309 A N 1.067 123.852 122.820 -0.058 0.000 1.841 309 A HA -0.197 4.120 4.320 -0.005 0.000 0.216 309 A C 2.143 179.653 177.584 -0.123 0.000 1.199 309 A CA 1.580 53.570 52.037 -0.078 0.000 0.621 309 A CB -0.936 18.020 19.000 -0.073 0.000 0.835 309 A HN 0.208 nan 8.150 nan 0.000 0.445 310 L N -0.581 120.500 121.223 -0.236 0.000 2.013 310 L HA -0.206 4.131 4.340 -0.005 0.000 0.212 310 L C 2.877 179.729 176.870 -0.030 0.000 1.073 310 L CA 1.266 55.865 54.840 -0.401 0.000 0.753 310 L CB -1.034 40.637 42.059 -0.647 0.000 0.890 310 L HN 0.550 nan 8.230 nan 0.000 0.432 311 G N -0.137 108.677 108.800 0.024 0.000 2.529 311 G HA2 -0.382 3.575 3.960 -0.005 0.000 0.219 311 G HA3 -0.382 3.575 3.960 -0.005 0.000 0.219 311 G C 1.477 176.453 174.900 0.128 0.000 1.177 311 G CA 1.171 46.329 45.100 0.097 0.000 0.773 311 G HN 0.376 nan 8.290 nan 0.000 0.573 312 F N 1.232 121.177 119.950 -0.009 0.000 2.102 312 F HA -0.016 4.508 4.527 -0.004 0.000 0.298 312 F C 2.493 178.254 175.800 -0.065 0.000 1.105 312 F CA 1.412 59.418 58.000 0.010 0.000 1.239 312 F CB -0.242 38.715 39.000 -0.071 0.000 0.991 312 F HN 0.074 nan 8.300 nan 0.000 0.474 313 L N -0.623 120.566 121.223 -0.056 0.000 2.079 313 L HA -0.244 4.094 4.340 -0.005 0.000 0.210 313 L C 2.719 179.547 176.870 -0.070 0.000 1.081 313 L CA 1.476 56.161 54.840 -0.259 0.000 0.752 313 L CB -1.147 40.573 42.059 -0.566 0.000 0.896 313 L HN 0.159 nan 8.230 nan 0.000 0.433 314 S N -1.088 114.672 115.700 0.101 0.000 2.343 314 S HA -0.251 4.216 4.470 -0.005 0.000 0.219 314 S C 2.014 176.594 174.600 -0.032 0.000 1.033 314 S CA 1.447 59.689 58.200 0.071 0.000 1.014 314 S CB -0.396 62.892 63.200 0.146 0.000 0.915 314 S HN 0.524 nan 8.310 nan 0.000 0.435 315 Y N 2.205 122.394 120.300 -0.184 0.000 2.207 315 Y HA -0.132 4.416 4.550 -0.003 0.000 0.287 315 Y C 2.181 177.882 175.900 -0.331 0.000 1.156 315 Y CA 1.248 59.200 58.100 -0.246 0.000 1.182 315 Y CB -0.890 37.408 38.460 -0.270 0.000 0.979 315 Y HN 0.228 nan 8.280 nan 0.000 0.521 316 A N 0.467 122.814 122.820 -0.788 0.000 1.969 316 A HA -0.180 4.137 4.320 -0.005 0.000 0.218 316 A C 2.302 179.678 177.584 -0.347 0.000 1.169 316 A CA 1.616 53.188 52.037 -0.775 0.000 0.635 316 A CB -0.752 17.781 19.000 -0.779 0.000 0.810 316 A HN 0.538 nan 8.150 nan 0.000 0.445 317 K N -0.266 120.025 120.400 -0.181 0.000 2.209 317 K HA -0.154 4.163 4.320 -0.005 0.000 0.204 317 K C 2.079 178.599 176.600 -0.134 0.000 1.048 317 K CA 1.823 58.061 56.287 -0.082 0.000 0.940 317 K CB -0.195 32.289 32.500 -0.027 0.000 0.729 317 K HN 0.683 nan 8.250 nan 0.000 0.451 318 T N -1.847 112.591 114.554 -0.193 0.000 2.937 318 T HA -0.018 4.329 4.350 -0.005 0.000 0.260 318 T C 1.501 176.080 174.700 -0.200 0.000 1.051 318 T CA 0.561 62.559 62.100 -0.170 0.000 1.141 318 T CB -0.188 68.595 68.868 -0.143 0.000 0.879 318 T HN 0.065 nan 8.240 nan 0.000 0.459 319 N N 2.608 121.115 118.700 -0.322 0.000 2.601 319 N HA 0.043 4.780 4.740 -0.005 0.000 0.201 319 N C -0.382 175.033 175.510 -0.158 0.000 1.355 319 N CA 0.223 53.104 53.050 -0.282 0.000 0.880 319 N CB -0.386 37.830 38.487 -0.450 0.000 1.071 319 N HN 0.509 nan 8.380 nan 0.000 0.454 320 N N -0.659 117.968 118.700 -0.122 0.000 2.310 320 N HA 0.019 4.756 4.740 -0.005 0.000 0.292 320 N C 0.827 176.298 175.510 -0.065 0.000 1.049 320 N CA -0.094 52.910 53.050 -0.076 0.000 0.849 320 N CB 1.680 40.134 38.487 -0.055 0.000 1.532 320 N HN -0.024 nan 8.380 nan 0.000 0.479 321 S N 2.949 118.618 115.700 -0.051 0.000 2.383 321 S HA -0.075 4.392 4.470 -0.005 0.000 0.227 321 S C 1.032 175.605 174.600 -0.044 0.000 1.026 321 S CA 1.009 59.182 58.200 -0.044 0.000 0.981 321 S CB -0.055 63.124 63.200 -0.035 0.000 0.818 321 S HN 0.593 nan 8.310 nan 0.000 0.472 322 K N 1.248 121.620 120.400 -0.045 0.000 2.487 322 K HA 0.156 4.473 4.320 -0.005 0.000 0.192 322 K C 0.298 176.861 176.600 -0.061 0.000 1.027 322 K CA 0.326 56.584 56.287 -0.048 0.000 1.054 322 K CB -0.382 32.091 32.500 -0.045 0.000 0.824 322 K HN 0.483 nan 8.250 nan 0.000 0.510 323 N N 1.018 119.679 118.700 -0.065 0.000 2.708 323 N HA -0.181 4.556 4.740 -0.005 0.000 0.255 323 N C -1.149 174.302 175.510 -0.098 0.000 1.046 323 N CA 0.859 53.863 53.050 -0.077 0.000 0.715 323 N CB -1.639 36.806 38.487 -0.070 0.000 0.895 323 N HN 0.489 nan 8.380 nan 0.000 0.545 324 c N -0.916 117.626 118.600 -0.097 0.000 3.275 324 c HA 0.759 5.326 4.570 -0.005 0.000 0.340 324 c C -0.350 173.711 174.090 -0.048 0.000 1.366 324 c CA -1.297 54.942 56.329 -0.151 0.000 1.227 324 c CB 0.426 42.830 42.510 -0.177 0.000 1.512 324 c HN 0.452 nan 8.230 nan 0.000 0.461 325 Y N 0.229 120.549 120.300 0.033 0.000 2.403 325 Y HA 0.819 5.368 4.550 -0.002 0.000 0.323 325 Y C 0.156 176.184 175.900 0.215 0.000 1.226 325 Y CA -0.672 57.517 58.100 0.149 0.000 1.235 325 Y CB 0.510 39.058 38.460 0.147 0.000 1.248 325 Y HN 0.787 nan 8.280 nan 0.000 0.489 326 E N 0.873 121.415 120.200 0.570 0.000 2.280 326 E HA 0.127 4.474 4.350 -0.005 0.000 0.261 326 E C 0.421 177.250 176.600 0.381 0.000 1.088 326 E CA -0.759 55.782 56.400 0.234 0.000 0.915 326 E CB 1.053 30.646 29.700 -0.178 0.000 1.141 326 E HN 0.762 nan 8.360 nan 0.000 0.433 327 Q N -0.327 119.617 119.800 0.239 0.000 2.172 327 Q HA 0.010 4.348 4.340 -0.005 0.000 0.200 327 Q C 0.114 176.324 176.000 0.350 0.000 0.964 327 Q CA 0.906 56.956 55.803 0.411 0.000 0.855 327 Q CB 0.480 29.469 28.738 0.418 0.000 0.918 327 Q HN 0.217 nan 8.270 nan 0.000 0.444 328 V N 0.141 120.068 119.914 0.022 0.000 2.709 328 V HA 0.348 4.465 4.120 -0.005 0.000 0.308 328 V C -1.407 174.509 176.094 -0.297 0.000 1.062 328 V CA -0.800 61.412 62.300 -0.147 0.000 0.901 328 V CB 1.596 33.132 31.823 -0.478 0.000 1.003 328 V HN 0.058 nan 8.190 nan 0.000 0.425 329 Y N 1.591 121.886 120.300 -0.008 0.000 2.354 329 Y HA 0.582 5.129 4.550 -0.005 0.000 0.330 329 Y C 0.208 176.037 175.900 -0.118 0.000 1.011 329 Y CA -0.267 57.830 58.100 -0.005 0.000 1.099 329 Y CB 2.420 40.965 38.460 0.141 0.000 1.179 329 Y HN 0.581 nan 8.280 nan 0.000 0.442 330 S N 2.822 118.498 115.700 -0.040 0.000 2.454 330 S HA 0.374 4.841 4.470 -0.005 0.000 0.306 330 S C -0.805 173.956 174.600 0.267 0.000 1.100 330 S CA -0.419 57.788 58.200 0.013 0.000 1.087 330 S CB 0.118 63.278 63.200 -0.066 0.000 1.019 330 S HN 0.622 nan 8.310 nan 0.000 0.480 331 Y N 2.334 122.801 120.300 0.279 0.000 3.305 331 Y HA -0.309 4.238 4.550 -0.005 0.000 0.214 331 Y C 1.537 177.669 175.900 0.386 0.000 1.185 331 Y CA 1.334 59.605 58.100 0.285 0.000 1.326 331 Y CB -1.734 36.840 38.460 0.190 0.000 1.367 331 Y HN 1.204 nan 8.280 nan 0.000 0.588 332 G N -1.805 107.257 108.800 0.437 0.000 2.162 332 G HA2 -0.130 3.827 3.960 -0.005 0.000 0.260 332 G HA3 -0.130 3.827 3.960 -0.005 0.000 0.260 332 G C 0.472 175.675 174.900 0.504 0.000 0.976 332 G CA 0.172 45.515 45.100 0.405 0.000 0.655 332 G HN 1.341 nan 8.290 nan 0.000 0.533 333 G N -0.429 108.638 108.800 0.445 0.000 2.415 333 G HA2 0.778 4.736 3.960 -0.005 0.000 0.327 333 G HA3 0.778 4.736 3.960 -0.005 0.000 0.327 333 G C 0.180 175.207 174.900 0.212 0.000 1.182 333 G CA 0.386 45.689 45.100 0.338 0.000 0.924 333 G HN 1.513 nan 8.290 nan 0.000 0.470 334 A N 2.014 124.880 122.820 0.077 0.000 2.484 334 A HA 0.332 4.649 4.320 -0.005 0.000 0.268 334 A C 0.958 178.381 177.584 -0.267 0.000 1.114 334 A CA -0.127 51.716 52.037 -0.324 0.000 0.780 334 A CB 0.367 19.227 19.000 -0.233 0.000 1.061 334 A HN 0.522 nan 8.150 nan 0.000 0.505 335 Q N 1.676 121.230 119.800 -0.409 0.000 2.329 335 Q HA -0.019 4.318 4.340 -0.005 0.000 0.208 335 Q C 0.345 176.195 176.000 -0.249 0.000 0.934 335 Q CA 0.123 55.702 55.803 -0.374 0.000 0.951 335 Q CB -0.683 27.614 28.738 -0.734 0.000 1.017 335 Q HN 0.913 nan 8.270 nan 0.000 0.490 336 N N 1.812 120.392 118.700 -0.201 0.000 2.629 336 N HA -0.227 4.510 4.740 -0.005 0.000 0.278 336 N C -0.858 174.607 175.510 -0.076 0.000 1.102 336 N CA 0.409 53.391 53.050 -0.113 0.000 0.759 336 N CB -0.222 38.230 38.487 -0.058 0.000 0.911 336 N HN 0.145 nan 8.380 nan 0.000 0.553 337 R N 1.101 121.554 120.500 -0.078 0.000 2.690 337 R HA 0.391 4.728 4.340 -0.005 0.000 0.419 337 R C 0.995 177.326 176.300 0.053 0.000 1.090 337 R CA 0.119 56.223 56.100 0.007 0.000 1.064 337 R CB 0.082 30.383 30.300 0.003 0.000 1.391 337 R HN 0.680 nan 8.270 nan 0.000 0.586 338 G N 0.691 109.501 108.800 0.016 0.000 2.829 338 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.628 338 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.628 338 G C -0.009 174.908 174.900 0.029 0.000 1.412 338 G CA -0.661 44.451 45.100 0.019 0.000 0.864 338 G HN 0.304 nan 8.290 nan 0.000 0.544 339 c N 0.959 119.561 118.600 0.004 0.000 2.657 339 c HA 0.645 5.212 4.570 -0.005 0.000 0.404 339 c C 1.697 175.791 174.090 0.006 0.000 1.291 339 c CA 0.442 56.760 56.329 -0.019 0.000 2.218 339 c CB 0.182 42.648 42.510 -0.072 0.000 2.687 339 c HN 1.884 nan 8.230 nan 0.000 0.634 340 A N 2.734 125.531 122.820 -0.039 0.000 2.567 340 A HA 0.465 4.782 4.320 -0.005 0.000 0.240 340 A C 0.868 178.421 177.584 -0.051 0.000 1.053 340 A CA 0.659 52.678 52.037 -0.030 0.000 0.755 340 A CB -0.245 18.692 19.000 -0.106 0.000 0.978 340 A HN 1.162 nan 8.150 nan 0.000 0.507 341 G N 1.154 109.965 108.800 0.018 0.000 2.525 341 G HA2 0.415 4.372 3.960 -0.005 0.000 0.287 341 G HA3 0.415 4.372 3.960 -0.005 0.000 0.287 341 G C 0.424 175.352 174.900 0.046 0.000 1.350 341 G CA 0.031 45.172 45.100 0.067 0.000 1.039 341 G HN 0.745 nan 8.290 nan 0.000 0.513 342 E N -0.494 119.766 120.200 0.101 0.000 2.072 342 E HA -0.009 4.339 4.350 -0.005 0.000 0.191 342 E C 2.571 179.283 176.600 0.187 0.000 0.985 342 E CA 1.192 57.678 56.400 0.142 0.000 0.801 342 E CB -0.298 29.470 29.700 0.114 0.000 0.750 342 E HN 0.485 nan 8.360 nan 0.000 0.452 343 G N 0.652 109.558 108.800 0.177 0.000 2.442 343 G HA2 -0.350 3.607 3.960 -0.005 0.000 0.219 343 G HA3 -0.350 3.607 3.960 -0.005 0.000 0.219 343 G C 1.518 176.429 174.900 0.019 0.000 1.141 343 G CA 0.772 45.956 45.100 0.139 0.000 0.763 343 G HN 0.203 nan 8.290 nan 0.000 0.554 344 Q N -0.129 119.523 119.800 -0.247 0.000 2.123 344 Q HA -0.014 4.323 4.340 -0.005 0.000 0.199 344 Q C 2.466 178.395 176.000 -0.118 0.000 0.966 344 Q CA 1.056 56.519 55.803 -0.567 0.000 0.845 344 Q CB -0.027 27.985 28.738 -1.210 0.000 0.907 344 Q HN 0.432 nan 8.270 nan 0.000 0.439 345 K N -0.176 120.241 120.400 0.028 0.000 2.097 345 K HA -0.058 4.259 4.320 -0.005 0.000 0.205 345 K C 2.012 178.677 176.600 0.107 0.000 1.050 345 K CA 1.002 57.395 56.287 0.177 0.000 0.938 345 K CB -0.089 32.532 32.500 0.202 0.000 0.718 345 K HN 0.172 nan 8.250 nan 0.000 0.442 346 A N 1.683 124.549 122.820 0.077 0.000 1.877 346 A HA -0.157 4.160 4.320 -0.005 0.000 0.216 346 A C 2.393 179.801 177.584 -0.294 0.000 1.186 346 A CA 1.914 53.820 52.037 -0.218 0.000 0.620 346 A CB -0.889 18.110 19.000 -0.002 0.000 0.822 346 A HN 0.320 nan 8.150 nan 0.000 0.443 347 A N 0.729 123.469 122.820 -0.133 0.000 1.859 347 A HA -0.285 4.032 4.320 -0.005 0.000 0.217 347 A C 1.857 179.360 177.584 -0.135 0.000 1.198 347 A CA 2.133 54.109 52.037 -0.101 0.000 0.629 347 A CB -0.874 18.141 19.000 0.025 0.000 0.830 347 A HN 0.568 nan 8.150 nan 0.000 0.446 348 N N 0.437 119.076 118.700 -0.102 0.000 2.272 348 N HA -0.091 4.647 4.740 -0.005 0.000 0.185 348 N C 1.728 177.137 175.510 -0.168 0.000 1.014 348 N CA 1.443 54.394 53.050 -0.164 0.000 0.870 348 N CB -0.658 37.741 38.487 -0.146 0.000 0.975 348 N HN 0.535 nan 8.380 nan 0.000 0.433 349 A N 0.724 123.444 122.820 -0.167 0.000 1.902 349 A HA -0.093 4.225 4.320 -0.005 0.000 0.217 349 A C 2.439 179.937 177.584 -0.143 0.000 1.181 349 A CA 1.418 53.353 52.037 -0.169 0.000 0.623 349 A CB -0.757 17.890 19.000 -0.588 0.000 0.818 349 A HN 0.111 nan 8.150 nan 0.000 0.443 350 V N -0.030 119.740 119.914 -0.240 0.000 2.343 350 V HA -0.238 3.880 4.120 -0.005 0.000 0.247 350 V C 3.012 178.980 176.094 -0.210 0.000 1.051 350 V CA 1.755 63.917 62.300 -0.231 0.000 1.036 350 V CB -1.404 30.204 31.823 -0.360 0.000 0.654 350 V HN 0.607 nan 8.190 nan 0.000 0.451 351 A N 0.267 122.965 122.820 -0.203 0.000 2.032 351 A HA -0.197 4.120 4.320 -0.005 0.000 0.221 351 A C 2.111 179.584 177.584 -0.184 0.000 1.165 351 A CA 1.800 53.719 52.037 -0.196 0.000 0.645 351 A CB -0.710 18.164 19.000 -0.211 0.000 0.807 351 A HN 0.583 nan 8.150 nan 0.000 0.453 352 L N -0.999 120.128 121.223 -0.158 0.000 2.549 352 L HA -0.113 4.224 4.340 -0.005 0.000 0.230 352 L C 1.935 178.789 176.870 -0.027 0.000 1.162 352 L CA 0.349 55.121 54.840 -0.114 0.000 0.834 352 L CB -0.525 41.454 42.059 -0.133 0.000 0.947 352 L HN 0.344 nan 8.230 nan 0.000 0.452 353 L N -0.380 120.780 121.223 -0.105 0.000 2.465 353 L HA -0.049 4.288 4.340 -0.005 0.000 0.224 353 L C 2.320 179.092 176.870 -0.164 0.000 1.145 353 L CA 0.723 55.473 54.840 -0.149 0.000 0.834 353 L CB -0.272 41.639 42.059 -0.246 0.000 0.944 353 L HN 0.244 nan 8.230 nan 0.000 0.451 354 A N -1.845 120.879 122.820 -0.161 0.000 2.324 354 A HA 0.129 4.446 4.320 -0.005 0.000 0.220 354 A C 1.198 178.710 177.584 -0.120 0.000 1.209 354 A CA 0.035 51.956 52.037 -0.193 0.000 0.918 354 A CB 0.079 18.925 19.000 -0.256 0.000 0.959 354 A HN 0.222 nan 8.150 nan 0.000 0.507 355 S N 0.273 115.942 115.700 -0.050 0.000 2.573 355 S HA 0.238 4.705 4.470 -0.005 0.000 0.277 355 S C 1.266 175.942 174.600 0.126 0.000 1.346 355 S CA 0.952 59.158 58.200 0.009 0.000 1.034 355 S CB 0.693 63.884 63.200 -0.016 0.000 0.879 355 S HN 0.759 nan 8.310 nan 0.000 0.528 356 T N 0.163 114.774 114.554 0.094 0.000 2.954 356 T HA 0.236 4.583 4.350 -0.005 0.000 0.252 356 T C 0.492 175.299 174.700 0.178 0.000 0.983 356 T CA -0.313 61.851 62.100 0.106 0.000 0.941 356 T CB -0.386 68.483 68.868 0.002 0.000 1.141 356 T HN 0.549 nan 8.240 nan 0.000 0.500 357 N N 1.945 120.722 118.700 0.129 0.000 2.402 357 N HA 0.383 5.120 4.740 -0.005 0.000 0.259 357 N C 1.328 176.907 175.510 0.116 0.000 1.167 357 N CA 0.416 53.527 53.050 0.102 0.000 0.949 357 N CB 1.205 39.722 38.487 0.049 0.000 1.212 357 N HN 0.419 nan 8.380 nan 0.000 0.493 358 A N 3.642 126.584 122.820 0.203 0.000 1.933 358 A HA -0.062 4.255 4.320 -0.005 0.000 0.218 358 A C 1.980 179.569 177.584 0.008 0.000 1.175 358 A CA 1.754 53.917 52.037 0.211 0.000 0.628 358 A CB -0.861 18.331 19.000 0.320 0.000 0.814 358 A HN 0.663 nan 8.150 nan 0.000 0.444 359 G N -0.854 107.963 108.800 0.028 0.000 2.459 359 G HA2 -0.313 3.645 3.960 -0.005 0.000 0.217 359 G HA3 -0.313 3.645 3.960 -0.005 0.000 0.217 359 G C 1.618 176.515 174.900 -0.006 0.000 1.183 359 G CA 1.121 46.225 45.100 0.006 0.000 0.776 359 G HN 0.616 nan 8.290 nan 0.000 0.552 360 Q N 0.187 120.001 119.800 0.022 0.000 2.045 360 Q HA -0.174 4.163 4.340 -0.005 0.000 0.206 360 Q C 2.873 178.939 176.000 0.111 0.000 0.991 360 Q CA 2.003 57.865 55.803 0.098 0.000 0.851 360 Q CB -0.416 28.391 28.738 0.115 0.000 0.911 360 Q HN 0.402 nan 8.270 nan 0.000 0.418 361 A N 0.696 123.451 122.820 -0.107 0.000 1.903 361 A HA -0.357 3.960 4.320 -0.005 0.000 0.219 361 A C 2.006 179.504 177.584 -0.143 0.000 1.191 361 A CA 2.631 54.469 52.037 -0.331 0.000 0.638 361 A CB -2.034 16.244 19.000 -1.204 0.000 0.823 361 A HN 0.751 nan 8.150 nan 0.000 0.451 362 N N -0.814 117.809 118.700 -0.129 0.000 2.166 362 N HA -0.056 4.681 4.740 -0.005 0.000 0.186 362 N C 2.005 177.536 175.510 0.035 0.000 1.019 362 N CA 2.989 56.027 53.050 -0.020 0.000 0.856 362 N CB -1.109 37.363 38.487 -0.026 0.000 0.993 362 N HN 0.889 nan 8.380 nan 0.000 0.426 363 E N -0.161 120.031 120.200 -0.013 0.000 2.038 363 E HA -0.087 4.260 4.350 -0.005 0.000 0.195 363 E C 1.810 178.331 176.600 -0.130 0.000 1.000 363 E CA 1.429 57.762 56.400 -0.112 0.000 0.803 363 E CB -0.944 28.622 29.700 -0.222 0.000 0.750 363 E HN 0.781 nan 8.360 nan 0.000 0.448 364 F N -1.068 118.911 119.950 0.049 0.000 2.163 364 F HA 0.144 4.669 4.527 -0.003 0.000 0.297 364 F C 2.186 178.069 175.800 0.138 0.000 1.094 364 F CA 1.144 59.195 58.000 0.084 0.000 1.290 364 F CB -0.345 38.675 39.000 0.033 0.000 1.017 364 F HN 0.276 nan 8.300 nan 0.000 0.483 365 F N 1.348 121.402 119.950 0.173 0.000 2.084 365 F HA -0.196 4.328 4.527 -0.004 0.000 0.296 365 F C 2.226 178.171 175.800 0.240 0.000 1.111 365 F CA 1.523 59.632 58.000 0.181 0.000 1.224 365 F CB -0.571 38.448 39.000 0.031 0.000 0.991 365 F HN -0.159 nan 8.300 nan 0.000 0.471 366 N N 0.746 119.631 118.700 0.307 0.000 2.348 366 N HA -0.166 4.571 4.740 -0.005 0.000 0.185 366 N C 1.886 177.469 175.510 0.121 0.000 1.019 366 N CA 1.460 54.641 53.050 0.218 0.000 0.880 366 N CB -0.785 37.794 38.487 0.155 0.000 0.965 366 N HN 0.626 nan 8.380 nan 0.000 0.437 367 E N 0.500 120.759 120.200 0.098 0.000 2.152 367 E HA -0.096 4.252 4.350 -0.005 0.000 0.192 367 E C 1.654 178.313 176.600 0.097 0.000 0.983 367 E CA 0.768 57.206 56.400 0.062 0.000 0.818 367 E CB -0.857 28.864 29.700 0.036 0.000 0.758 367 E HN 0.463 nan 8.360 nan 0.000 0.467 368 F N -1.188 118.747 119.950 -0.026 0.000 2.219 368 F HA 0.102 4.627 4.527 -0.004 0.000 0.294 368 F C 2.290 178.076 175.800 -0.024 0.000 1.086 368 F CA 1.238 59.214 58.000 -0.040 0.000 1.330 368 F CB -0.242 38.683 39.000 -0.124 0.000 1.047 368 F HN 0.337 nan 8.300 nan 0.000 0.495 369 W N 1.484 122.429 121.300 -0.592 0.000 2.425 369 W HA -0.147 4.511 4.660 -0.004 0.000 0.277 369 W C 2.440 178.764 176.519 -0.325 0.000 1.231 369 W CA 1.608 58.587 57.345 -0.610 0.000 1.248 369 W CB -0.213 29.033 29.460 -0.357 0.000 1.117 369 W HN 0.327 nan 8.180 nan 0.000 0.568 370 S N 0.541 116.178 115.700 -0.105 0.000 2.453 370 S HA -0.064 4.404 4.470 -0.005 0.000 0.231 370 S C 0.974 175.469 174.600 -0.176 0.000 1.005 370 S CA 0.203 58.337 58.200 -0.110 0.000 0.949 370 S CB -0.762 62.421 63.200 -0.027 0.000 0.774 370 S HN 0.084 nan 8.310 nan 0.000 0.510 371 L N 3.160 124.260 121.223 -0.204 0.000 2.483 371 L HA 0.217 4.554 4.340 -0.005 0.000 0.276 371 L C 0.839 177.565 176.870 -0.239 0.000 1.213 371 L CA -0.340 54.393 54.840 -0.177 0.000 0.843 371 L CB 0.217 42.210 42.059 -0.111 0.000 1.107 371 L HN 0.345 nan 8.230 nan 0.000 0.487 372 S N 1.682 117.249 115.700 -0.221 0.000 2.586 372 S HA 0.181 4.648 4.470 -0.005 0.000 0.274 372 S C -0.310 174.042 174.600 -0.413 0.000 1.281 372 S CA -0.920 57.125 58.200 -0.258 0.000 1.035 372 S CB 1.442 64.536 63.200 -0.177 0.000 0.962 372 S HN 0.658 nan 8.310 nan 0.000 0.512 373 Q N 1.991 121.463 119.800 -0.547 0.000 2.269 373 Q HA 0.095 4.432 4.340 -0.005 0.000 0.300 373 Q C -2.201 173.505 176.000 -0.489 0.000 1.070 373 Q CA -1.156 54.123 55.803 -0.875 0.000 0.957 373 Q CB -0.166 28.256 28.738 -0.526 0.000 1.131 373 Q HN 0.420 nan 8.270 nan 0.000 0.377 374 P HA -0.122 nan 4.420 nan 0.000 0.257 374 P C -1.148 176.102 177.300 -0.082 0.000 1.153 374 P CA 0.786 63.780 63.100 -0.178 0.000 0.762 374 P CB 0.336 31.984 31.700 -0.087 0.000 0.743 375 T N 0.509 115.045 114.554 -0.029 0.000 2.906 375 T HA 0.801 5.148 4.350 -0.005 0.000 0.295 375 T C 0.237 174.976 174.700 0.064 0.000 1.075 375 T CA -0.101 62.008 62.100 0.015 0.000 1.005 375 T CB 2.313 71.178 68.868 -0.004 0.000 1.136 375 T HN 0.668 nan 8.240 nan 0.000 0.498 376 G N 1.433 110.280 108.800 0.080 0.000 2.443 376 G HA2 -0.115 3.842 3.960 -0.005 0.000 0.209 376 G HA3 -0.115 3.842 3.960 -0.005 0.000 0.209 376 G C -0.170 174.798 174.900 0.112 0.000 1.176 376 G CA 0.323 45.484 45.100 0.103 0.000 1.074 376 G HN 0.693 nan 8.290 nan 0.000 0.577 377 D N -0.474 120.011 120.400 0.141 0.000 2.262 377 D HA 0.098 4.735 4.640 -0.005 0.000 0.212 377 D C 1.715 177.974 176.300 -0.068 0.000 0.964 377 D CA 1.304 55.303 54.000 -0.002 0.000 0.875 377 D CB 0.083 40.826 40.800 -0.094 0.000 0.996 377 D HN 0.427 nan 8.370 nan 0.000 0.497 378 Y N 1.286 121.648 120.300 0.104 0.000 2.495 378 Y HA 0.143 4.691 4.550 -0.004 0.000 0.293 378 Y C 2.092 178.102 175.900 0.182 0.000 1.186 378 Y CA -0.321 57.865 58.100 0.144 0.000 1.266 378 Y CB -0.011 38.534 38.460 0.142 0.000 1.101 378 Y HN -0.076 nan 8.280 nan 0.000 0.517 379 R N -0.604 120.052 120.500 0.261 0.000 2.236 379 R HA -0.185 4.153 4.340 -0.005 0.000 0.208 379 R C 1.627 178.065 176.300 0.229 0.000 1.036 379 R CA 0.988 57.211 56.100 0.206 0.000 1.001 379 R CB -0.841 29.541 30.300 0.137 0.000 0.896 379 R HN 0.462 nan 8.270 nan 0.000 0.464 380 Y N 0.768 121.169 120.300 0.168 0.000 2.114 380 Y HA -0.294 4.253 4.550 -0.005 0.000 0.284 380 Y C 1.941 178.026 175.900 0.309 0.000 1.143 380 Y CA 1.742 59.959 58.100 0.196 0.000 1.135 380 Y CB -0.646 37.906 38.460 0.153 0.000 0.980 380 Y HN 0.074 nan 8.280 nan 0.000 0.499 381 Y N 1.180 121.439 120.300 -0.069 0.000 2.184 381 Y HA -0.106 4.441 4.550 -0.005 0.000 0.290 381 Y C 2.088 178.032 175.900 0.074 0.000 1.129 381 Y CA 2.010 60.058 58.100 -0.086 0.000 1.144 381 Y CB -0.815 37.739 38.460 0.156 0.000 0.995 381 Y HN 0.323 nan 8.280 nan 0.000 0.513 382 N N -0.697 118.133 118.700 0.218 0.000 2.106 382 N HA -0.126 4.611 4.740 -0.005 0.000 0.188 382 N C 2.075 177.646 175.510 0.102 0.000 1.029 382 N CA 1.168 54.316 53.050 0.164 0.000 0.848 382 N CB -0.651 37.976 38.487 0.233 0.000 1.007 382 N HN 0.423 nan 8.380 nan 0.000 0.423 383 G N 0.100 108.952 108.800 0.087 0.000 2.418 383 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.217 383 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.217 383 G C 1.647 176.594 174.900 0.078 0.000 1.158 383 G CA 0.733 45.885 45.100 0.087 0.000 0.771 383 G HN 0.189 nan 8.290 nan 0.000 0.545 384 S N 0.277 115.953 115.700 -0.040 0.000 2.353 384 S HA -0.038 4.429 4.470 -0.005 0.000 0.222 384 S C 2.338 176.771 174.600 -0.278 0.000 1.035 384 S CA 1.049 59.182 58.200 -0.111 0.000 1.025 384 S CB -0.283 62.854 63.200 -0.105 0.000 0.902 384 S HN 0.328 nan 8.310 nan 0.000 0.440 385 L N -0.412 120.586 121.223 -0.376 0.000 2.093 385 L HA -0.103 4.234 4.340 -0.005 0.000 0.208 385 L C 2.267 179.079 176.870 -0.097 0.000 1.085 385 L CA 1.354 55.970 54.840 -0.372 0.000 0.755 385 L CB -0.615 41.229 42.059 -0.359 0.000 0.904 385 L HN 0.360 nan 8.230 nan 0.000 0.435 386 Y N 0.614 120.885 120.300 -0.048 0.000 2.128 386 Y HA -0.382 4.165 4.550 -0.004 0.000 0.284 386 Y C 2.739 178.714 175.900 0.126 0.000 1.154 386 Y CA 2.170 60.343 58.100 0.120 0.000 1.149 386 Y CB -0.052 38.477 38.460 0.116 0.000 0.976 386 Y HN 0.111 nan 8.280 nan 0.000 0.505 387 M N -0.040 119.670 119.600 0.184 0.000 2.086 387 M HA -0.181 4.296 4.480 -0.005 0.000 0.261 387 M C 1.919 178.256 176.300 0.061 0.000 1.067 387 M CA 1.775 57.164 55.300 0.148 0.000 1.116 387 M CB -0.702 32.008 32.600 0.184 0.000 1.348 387 M HN 0.366 nan 8.290 nan 0.000 0.407 388 L N -0.281 120.921 121.223 -0.035 0.000 1.989 388 L HA -0.197 4.140 4.340 -0.005 0.000 0.211 388 L C 2.559 179.420 176.870 -0.016 0.000 1.071 388 L CA 1.459 56.263 54.840 -0.060 0.000 0.749 388 L CB -1.203 40.720 42.059 -0.227 0.000 0.890 388 L HN 0.473 nan 8.230 nan 0.000 0.431 389 A N -0.848 121.944 122.820 -0.047 0.000 2.024 389 A HA -0.239 4.078 4.320 -0.005 0.000 0.220 389 A C 2.261 179.834 177.584 -0.017 0.000 1.164 389 A CA 1.550 53.522 52.037 -0.109 0.000 0.643 389 A CB -0.377 18.349 19.000 -0.455 0.000 0.806 389 A HN 0.317 nan 8.150 nan 0.000 0.451 390 M N -0.625 118.992 119.600 0.029 0.000 2.175 390 M HA 0.001 4.478 4.480 -0.005 0.000 0.264 390 M C 2.008 178.421 176.300 0.188 0.000 1.063 390 M CA 1.251 56.641 55.300 0.149 0.000 1.119 390 M CB -1.153 31.480 32.600 0.053 0.000 1.377 390 M HN 0.438 nan 8.290 nan 0.000 0.415 391 L N -1.851 119.445 121.223 0.122 0.000 2.156 391 L HA -0.185 4.152 4.340 -0.005 0.000 0.208 391 L C 2.516 179.474 176.870 0.147 0.000 1.095 391 L CA 0.672 55.587 54.840 0.126 0.000 0.770 391 L CB -0.868 41.271 42.059 0.133 0.000 0.914 391 L HN 0.307 nan 8.230 nan 0.000 0.439 392 H N -0.030 119.146 119.070 0.177 0.000 2.333 392 H HA -0.071 4.482 4.556 -0.005 0.000 0.302 392 H C 2.278 177.678 175.328 0.121 0.000 1.075 392 H CA 2.016 58.135 56.048 0.118 0.000 1.348 392 H CB -0.207 29.522 29.762 -0.056 0.000 1.393 392 H HN 0.291 nan 8.280 nan 0.000 0.509 393 V N 0.451 120.520 119.914 0.258 0.000 3.444 393 V HA -0.006 4.111 4.120 -0.005 0.000 0.271 393 V C 1.503 177.726 176.094 0.215 0.000 1.188 393 V CA 1.436 63.895 62.300 0.265 0.000 1.168 393 V CB -0.579 31.526 31.823 0.470 0.000 0.810 393 V HN 0.366 nan 8.190 nan 0.000 0.500 394 S N -1.083 114.748 115.700 0.218 0.000 2.629 394 S HA 0.489 4.956 4.470 -0.005 0.000 0.236 394 S C 1.470 176.157 174.600 0.145 0.000 1.010 394 S CA 0.447 58.755 58.200 0.180 0.000 0.981 394 S CB 0.361 63.696 63.200 0.225 0.000 0.919 394 S HN 1.788 nan 8.310 nan 0.000 0.514 395 G N 1.658 110.566 108.800 0.179 0.000 2.246 395 G HA2 -0.290 3.668 3.960 -0.005 0.000 0.273 395 G HA3 -0.290 3.668 3.960 -0.005 0.000 0.273 395 G C 0.186 175.142 174.900 0.094 0.000 1.055 395 G CA 0.428 45.641 45.100 0.189 0.000 0.851 395 G HN 0.623 nan 8.290 nan 0.000 0.500 396 N N -1.390 117.376 118.700 0.110 0.000 2.181 396 N HA 0.279 5.017 4.740 -0.005 0.000 0.207 396 N C 0.126 175.652 175.510 0.026 0.000 1.182 396 N CA -0.378 52.694 53.050 0.037 0.000 0.893 396 N CB 0.496 39.015 38.487 0.054 0.000 1.032 396 N HN 0.331 nan 8.380 nan 0.000 0.513 397 F N 2.374 122.304 119.950 -0.032 0.000 2.375 397 F HA 0.349 4.873 4.527 -0.005 0.000 0.362 397 F C -0.045 175.726 175.800 -0.048 0.000 1.129 397 F CA -0.262 57.738 58.000 -0.001 0.000 1.154 397 F CB 0.180 39.147 39.000 -0.054 0.000 1.205 397 F HN -0.303 nan 8.300 nan 0.000 0.513 398 K N 4.253 124.561 120.400 -0.152 0.000 2.395 398 K HA 0.488 4.805 4.320 -0.005 0.000 0.247 398 K C -1.431 175.254 176.600 0.142 0.000 0.973 398 K CA -0.903 55.172 56.287 -0.353 0.000 0.828 398 K CB 1.822 33.802 32.500 -0.867 0.000 1.272 398 K HN 0.180 nan 8.250 nan 0.000 0.439 399 F N 1.830 121.718 119.950 -0.103 0.000 2.410 399 F HA 0.294 4.818 4.527 -0.005 0.000 0.349 399 F C -0.423 175.296 175.800 -0.135 0.000 1.117 399 F CA -0.900 56.986 58.000 -0.190 0.000 1.104 399 F CB 0.424 39.244 39.000 -0.300 0.000 1.122 399 F HN 0.317 nan 8.300 nan 0.000 0.483 400 Y N 2.835 123.141 120.300 0.011 0.000 2.369 400 Y HA 0.287 4.834 4.550 -0.005 0.000 0.337 400 Y C 0.536 176.544 175.900 0.181 0.000 0.961 400 Y CA -0.769 57.343 58.100 0.020 0.000 1.186 400 Y CB 0.645 38.971 38.460 -0.225 0.000 1.139 400 Y HN 0.419 nan 8.280 nan 0.000 0.494 401 N N 2.753 121.629 118.700 0.293 0.000 2.529 401 N HA 0.124 4.861 4.740 -0.005 0.000 0.278 401 N C -0.761 174.750 175.510 0.000 0.000 1.146 401 N CA -0.321 52.846 53.050 0.194 0.000 0.980 401 N CB 0.781 39.387 38.487 0.199 0.000 1.124 401 N HN 0.686 nan 8.380 nan 0.000 0.458 402 N N -0.421 118.206 118.700 -0.121 0.000 2.529 402 N HA 0.177 4.915 4.740 -0.005 0.000 0.278 402 N C -0.075 174.999 175.510 -0.727 0.000 1.146 402 N CA -0.207 52.606 53.050 -0.395 0.000 0.980 402 N CB 0.902 39.130 38.487 -0.431 0.000 1.124 402 N HN 0.435 nan 8.380 nan 0.000 0.458 403 T N -0.833 113.318 114.554 -0.672 0.000 2.867 403 T HA 0.655 5.002 4.350 -0.005 0.000 0.282 403 T C -0.573 173.664 174.700 -0.772 0.000 1.000 403 T CA -0.600 61.145 62.100 -0.592 0.000 1.042 403 T CB 0.351 69.073 68.868 -0.242 0.000 0.973 403 T HN 0.229 nan 8.240 nan 0.000 0.465 404 F N 0.000 119.919 119.950 -0.052 0.000 2.286 404 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 404 F CA 0.000 57.959 58.000 -0.068 0.000 1.383 404 F CB 0.000 38.959 39.000 -0.069 0.000 1.145 404 F HN 0.000 nan 8.300 nan 0.000 0.574