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 3mm5_1_E DATA FIRST_RESID 4 DATA SEQUENCE EGVKTDFGPP YFRDLLHPVI AKNYGKWKYH EVVKPGVIKR VAESGDVIYV DATA SEQUENCE VRFGTPRLLS IYTVRELCDI ADKYSDGYLR WTSRNNVEFF VTDESKIDDL DATA SEQUENCE INEVQERVGF PCGGTWDAVK GEYGLSNIVH TQGWIHCHTP AIDASGIVKA DATA SEQUENCE VMDELYEYFT DHKLPAMCRI SLACCANMCG AVHASDIAIV GIHRTPPIPN DATA SEQUENCE DEAIRKTcEI PSTVAACPTG ALKPDMKNKT IKVDVEKCMY CGNCYTMcPG DATA SEQUENCE MPLFDPENDG AAIMVGGKLS EARRMPELSK VVVPWVPNEP PRWPTLVKYV DATA SEQUENCE KQILEAWAAN ANKHERLIEW VDRIGWERFF ELTGLEFTQH LIDDYRITPY DATA SEQUENCE FYSEFRASTQ FKW 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.602 176.600 0.003 0.000 1.382 4 E CA 0.000 56.400 56.400 0.000 0.000 0.976 4 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 5 G N 0.994 109.796 108.800 0.004 0.000 2.561 5 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.289 5 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.289 5 G C -0.313 174.592 174.900 0.008 0.000 1.169 5 G CA 0.184 45.289 45.100 0.008 0.000 0.980 5 G HN 0.559 nan 8.290 nan 0.000 0.550 6 V N 1.635 121.560 119.914 0.018 0.000 2.604 6 V HA 0.518 4.638 4.120 -0.000 0.000 0.305 6 V C 0.263 176.381 176.094 0.041 0.000 1.043 6 V CA -0.839 61.476 62.300 0.025 0.000 0.888 6 V CB 1.810 33.657 31.823 0.039 0.000 0.995 6 V HN 0.652 nan 8.190 nan 0.000 0.429 7 K N 3.143 123.559 120.400 0.028 0.000 2.339 7 K HA 0.534 4.854 4.320 -0.000 0.000 0.286 7 K C 0.104 176.848 176.600 0.240 0.000 1.050 7 K CA -0.096 56.224 56.287 0.055 0.000 0.956 7 K CB 1.104 33.542 32.500 -0.103 0.000 0.990 7 K HN 0.946 nan 8.250 nan 0.000 0.475 8 T N -1.574 113.148 114.554 0.280 0.000 2.865 8 T HA 0.244 4.594 4.350 -0.000 0.000 0.294 8 T C -0.422 174.421 174.700 0.239 0.000 1.119 8 T CA -0.928 61.343 62.100 0.285 0.000 1.007 8 T CB 1.410 70.353 68.868 0.124 0.000 1.225 8 T HN 0.687 nan 8.240 nan 0.000 0.515 9 D N 0.066 120.490 120.400 0.039 0.000 2.772 9 D HA -0.153 4.487 4.640 -0.000 0.000 0.233 9 D C 0.294 176.615 176.300 0.035 0.000 1.143 9 D CA 1.092 55.081 54.000 -0.018 0.000 0.700 9 D CB -1.411 39.404 40.800 0.026 0.000 1.076 9 D HN 0.695 nan 8.370 nan 0.000 0.430 10 F N -0.991 118.968 119.950 0.015 0.000 2.717 10 F HA 0.423 4.950 4.527 -0.000 0.000 0.295 10 F C 1.449 177.265 175.800 0.026 0.000 1.117 10 F CA 0.542 58.551 58.000 0.016 0.000 1.361 10 F CB 0.206 39.215 39.000 0.015 0.000 1.112 10 F HN 0.206 nan 8.300 nan 0.000 0.594 11 G N 1.607 110.157 108.800 -0.417 0.000 2.725 11 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.220 11 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.220 11 G C -2.649 172.189 174.900 -0.105 0.000 1.357 11 G CA -0.717 44.259 45.100 -0.207 0.000 0.866 11 G HN 0.377 nan 8.290 nan 0.000 0.548 12 P HA 0.442 nan 4.420 nan 0.000 0.276 12 P C -2.274 175.129 177.300 0.172 0.000 1.252 12 P CA -0.956 62.196 63.100 0.086 0.000 0.802 12 P CB -0.030 31.723 31.700 0.089 0.000 1.035 13 P HA 0.058 nan 4.420 nan 0.000 0.271 13 P C -0.523 176.932 177.300 0.258 0.000 1.218 13 P CA -0.129 63.096 63.100 0.209 0.000 0.780 13 P CB 0.135 31.939 31.700 0.173 0.000 0.901 14 Y N 3.413 123.765 120.300 0.086 0.000 2.650 14 Y HA -0.046 4.504 4.550 -0.000 0.000 0.331 14 Y C 1.510 177.415 175.900 0.009 0.000 1.165 14 Y CA -0.754 57.370 58.100 0.041 0.000 1.473 14 Y CB -0.222 38.204 38.460 -0.056 0.000 1.224 14 Y HN 0.399 nan 8.280 nan 0.000 0.533 15 F N 3.843 123.700 119.950 -0.156 0.000 2.161 15 F HA -0.138 4.388 4.527 -0.000 0.000 0.300 15 F C 2.049 177.682 175.800 -0.280 0.000 1.089 15 F CA 1.701 59.609 58.000 -0.153 0.000 1.282 15 F CB -0.476 38.472 39.000 -0.086 0.000 1.010 15 F HN 0.462 nan 8.300 nan 0.000 0.485 16 R N 0.500 119.858 120.500 -1.904 0.000 2.152 16 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 16 R C 1.400 177.358 176.300 -0.571 0.000 1.117 16 R CA 1.608 56.894 56.100 -1.357 0.000 0.981 16 R CB -0.455 28.839 30.300 -1.677 0.000 0.870 16 R HN 0.305 nan 8.270 nan 0.000 0.451 17 D N 0.069 120.228 120.400 -0.403 0.000 2.269 17 D HA -0.068 4.571 4.640 -0.000 0.000 0.208 17 D C 0.856 177.169 176.300 0.022 0.000 0.963 17 D CA 0.883 54.824 54.000 -0.098 0.000 0.864 17 D CB 0.228 41.039 40.800 0.019 0.000 0.936 17 D HN 0.274 nan 8.370 nan 0.000 0.505 18 L N 0.462 121.708 121.223 0.038 0.000 2.928 18 L HA 0.269 4.609 4.340 -0.000 0.000 0.246 18 L C 0.119 177.134 176.870 0.240 0.000 1.239 18 L CA -0.133 54.844 54.840 0.228 0.000 1.035 18 L CB 0.226 42.417 42.059 0.220 0.000 1.360 18 L HN -0.205 nan 8.230 nan 0.000 0.529 19 L N -0.547 120.672 121.223 -0.006 0.000 2.334 19 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 19 L C 0.519 176.939 176.870 -0.750 0.000 1.036 19 L CA -0.744 53.981 54.840 -0.193 0.000 0.807 19 L CB 1.254 43.255 42.059 -0.097 0.000 1.231 19 L HN 0.118 nan 8.230 nan 0.000 0.438 20 H N 4.039 122.551 119.070 -0.931 0.000 2.928 20 H HA 0.028 4.584 4.556 -0.000 0.000 0.338 20 H C -1.895 173.165 175.328 -0.447 0.000 1.047 20 H CA -1.030 54.443 56.048 -0.958 0.000 1.435 20 H CB 1.691 31.194 29.762 -0.431 0.000 1.428 20 H HN 0.345 nan 8.280 nan 0.000 0.590 21 P HA -0.206 nan 4.420 nan 0.000 0.216 21 P C 1.685 178.962 177.300 -0.038 0.000 1.154 21 P CA 1.063 64.027 63.100 -0.228 0.000 0.865 21 P CB 0.277 31.843 31.700 -0.225 0.000 0.789 22 V N -0.895 119.120 119.914 0.168 0.000 2.358 22 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 22 V C 2.352 178.505 176.094 0.098 0.000 1.047 22 V CA 1.526 63.922 62.300 0.160 0.000 1.035 22 V CB -1.013 30.964 31.823 0.256 0.000 0.658 22 V HN 0.045 nan 8.190 nan 0.000 0.452 23 I N 0.583 121.235 120.570 0.138 0.000 2.163 23 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 23 I C 2.740 178.932 176.117 0.125 0.000 1.081 23 I CA 1.535 62.926 61.300 0.152 0.000 1.353 23 I CB -0.692 37.277 38.000 -0.053 0.000 1.054 23 I HN 0.262 nan 8.210 nan 0.000 0.407 24 A N 0.796 123.641 122.820 0.041 0.000 1.892 24 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 24 A C 2.404 179.984 177.584 -0.006 0.000 1.188 24 A CA 2.329 54.372 52.037 0.009 0.000 0.631 24 A CB -0.681 18.261 19.000 -0.096 0.000 0.822 24 A HN 0.408 nan 8.150 nan 0.000 0.447 25 K N -0.625 119.747 120.400 -0.046 0.000 2.057 25 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 25 K C 0.686 177.207 176.600 -0.132 0.000 1.049 25 K CA 1.546 57.786 56.287 -0.079 0.000 0.931 25 K CB -0.164 32.287 32.500 -0.081 0.000 0.714 25 K HN 0.472 nan 8.250 nan 0.000 0.440 26 N N 0.307 118.862 118.700 -0.242 0.000 2.276 26 N HA -0.053 4.687 4.740 -0.000 0.000 0.212 26 N C -0.763 174.404 175.510 -0.571 0.000 1.127 26 N CA -0.115 52.617 53.050 -0.530 0.000 0.834 26 N CB 0.163 38.070 38.487 -0.967 0.000 1.014 26 N HN 0.174 nan 8.380 nan 0.000 0.491 27 Y N 1.733 121.858 120.300 -0.291 0.000 2.805 27 Y HA 0.001 4.551 4.550 -0.000 0.000 0.331 27 Y C 1.618 177.445 175.900 -0.123 0.000 1.241 27 Y CA 0.999 59.035 58.100 -0.106 0.000 1.546 27 Y CB 0.121 38.569 38.460 -0.019 0.000 1.248 27 Y HN 0.425 nan 8.280 nan 0.000 0.559 28 G N 4.626 113.269 108.800 -0.263 0.000 2.233 28 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.270 28 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.270 28 G C 0.285 175.114 174.900 -0.118 0.000 1.011 28 G CA 0.637 45.674 45.100 -0.105 0.000 0.762 28 G HN 0.652 nan 8.290 nan 0.000 0.511 29 K N -0.824 119.363 120.400 -0.355 0.000 3.271 29 K HA 0.320 4.639 4.320 -0.000 0.000 0.192 29 K C -0.517 175.815 176.600 -0.446 0.000 1.108 29 K CA -0.612 55.484 56.287 -0.318 0.000 0.902 29 K CB 0.554 32.888 32.500 -0.277 0.000 0.889 29 K HN 0.364 nan 8.250 nan 0.000 0.520 30 W N 0.710 121.969 121.300 -0.067 0.000 2.496 30 W HA 0.361 5.021 4.660 -0.000 0.000 0.327 30 W C 1.316 177.807 176.519 -0.046 0.000 1.086 30 W CA -0.734 56.562 57.345 -0.082 0.000 1.222 30 W CB 1.297 30.696 29.460 -0.102 0.000 1.304 30 W HN 0.095 nan 8.180 nan 0.000 0.547 31 K N 1.209 121.727 120.400 0.196 0.000 2.108 31 K HA 0.057 4.377 4.320 -0.000 0.000 0.204 31 K C -0.646 176.107 176.600 0.255 0.000 1.036 31 K CA 0.798 57.188 56.287 0.170 0.000 0.965 31 K CB 0.251 32.836 32.500 0.140 0.000 0.804 31 K HN 0.542 nan 8.250 nan 0.000 0.454 32 Y N -0.621 119.730 120.300 0.086 0.000 2.565 32 Y HA 0.324 4.874 4.550 -0.000 0.000 0.330 32 Y C -0.986 174.911 175.900 -0.005 0.000 1.150 32 Y CA -1.506 56.607 58.100 0.021 0.000 1.055 32 Y CB 0.382 38.815 38.460 -0.046 0.000 1.337 32 Y HN 0.081 nan 8.280 nan 0.000 0.457 33 H N 1.075 120.149 119.070 0.006 0.000 2.508 33 H HA 0.732 5.288 4.556 -0.000 0.000 0.344 33 H C -1.421 173.933 175.328 0.043 0.000 1.192 33 H CA -0.657 55.325 56.048 -0.111 0.000 1.290 33 H CB 2.412 32.065 29.762 -0.183 0.000 1.571 33 H HN 0.957 nan 8.280 nan 0.000 0.555 34 E N 1.804 121.954 120.200 -0.084 0.000 2.287 34 E HA 0.247 4.597 4.350 -0.000 0.000 0.274 34 E C -1.416 175.192 176.600 0.013 0.000 0.896 34 E CA -0.733 55.618 56.400 -0.082 0.000 0.788 34 E CB 2.325 32.052 29.700 0.044 0.000 1.244 34 E HN 0.465 nan 8.360 nan 0.000 0.408 35 V N 5.470 125.390 119.914 0.011 0.000 2.381 35 V HA -0.010 4.109 4.120 -0.000 0.000 0.257 35 V C 1.392 177.500 176.094 0.023 0.000 1.057 35 V CA 0.076 62.383 62.300 0.012 0.000 1.013 35 V CB 0.407 32.215 31.823 -0.024 0.000 1.069 35 V HN 0.647 nan 8.190 nan 0.000 0.484 36 V N 4.185 124.122 119.914 0.038 0.000 2.307 36 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 36 V C 0.848 176.941 176.094 -0.002 0.000 1.045 36 V CA 2.033 64.355 62.300 0.037 0.000 1.024 36 V CB -0.810 31.054 31.823 0.069 0.000 0.651 36 V HN 1.072 nan 8.190 nan 0.000 0.449 37 K N -1.414 118.968 120.400 -0.030 0.000 2.658 37 K HA 0.377 4.697 4.320 -0.000 0.000 0.293 37 K C -3.429 173.064 176.600 -0.177 0.000 1.026 37 K CA -1.752 54.475 56.287 -0.101 0.000 0.871 37 K CB 1.235 33.667 32.500 -0.114 0.000 1.524 37 K HN -0.190 nan 8.250 nan 0.000 0.400 38 P HA 0.060 nan 4.420 nan 0.000 0.263 38 P C 0.452 177.585 177.300 -0.278 0.000 1.195 38 P CA 1.713 64.526 63.100 -0.478 0.000 0.762 38 P CB 0.559 31.877 31.700 -0.637 0.000 0.799 39 G N 1.651 110.315 108.800 -0.227 0.000 2.213 39 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.236 39 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.236 39 G C -0.142 174.608 174.900 -0.249 0.000 0.991 39 G CA -0.055 44.872 45.100 -0.287 0.000 0.629 39 G HN 0.531 nan 8.290 nan 0.000 0.517 40 V N 1.680 121.498 119.914 -0.161 0.000 2.483 40 V HA 0.700 4.820 4.120 -0.000 0.000 0.297 40 V C 0.013 176.094 176.094 -0.022 0.000 1.027 40 V CA -0.741 61.508 62.300 -0.086 0.000 0.855 40 V CB 1.809 33.587 31.823 -0.075 0.000 0.995 40 V HN 0.314 nan 8.190 nan 0.000 0.424 41 I N 4.011 124.582 120.570 0.002 0.000 2.439 41 I HA 0.443 4.613 4.170 -0.000 0.000 0.285 41 I C -0.053 176.067 176.117 0.005 0.000 1.021 41 I CA -0.650 60.643 61.300 -0.012 0.000 1.091 41 I CB 1.900 39.833 38.000 -0.112 0.000 1.242 41 I HN 0.585 nan 8.210 nan 0.000 0.439 42 K N 7.320 127.720 120.400 0.000 0.000 2.339 42 K HA 0.398 4.718 4.320 -0.000 0.000 0.286 42 K C -0.625 175.808 176.600 -0.279 0.000 1.050 42 K CA -0.344 55.801 56.287 -0.237 0.000 0.956 42 K CB 0.750 33.157 32.500 -0.155 0.000 0.990 42 K HN 0.588 nan 8.250 nan 0.000 0.475 43 R N 3.272 123.536 120.500 -0.393 0.000 2.439 43 R HA 0.331 4.671 4.340 -0.000 0.000 0.310 43 R C -1.230 174.926 176.300 -0.241 0.000 0.955 43 R CA -0.912 54.959 56.100 -0.382 0.000 0.853 43 R CB 1.962 31.878 30.300 -0.639 0.000 1.171 43 R HN 0.288 nan 8.270 nan 0.000 0.449 44 V N 2.803 122.559 119.914 -0.264 0.000 2.357 44 V HA 0.430 4.550 4.120 -0.000 0.000 0.284 44 V C 0.412 176.538 176.094 0.054 0.000 1.018 44 V CA -0.761 61.398 62.300 -0.234 0.000 0.841 44 V CB 1.378 32.770 31.823 -0.720 0.000 0.991 44 V HN 0.909 nan 8.190 nan 0.000 0.437 45 A N 3.445 126.332 122.820 0.111 0.000 2.313 45 A HA 0.446 4.766 4.320 -0.000 0.000 0.261 45 A C 1.036 178.568 177.584 -0.087 0.000 1.090 45 A CA -0.271 51.715 52.037 -0.085 0.000 0.807 45 A CB 0.285 19.034 19.000 -0.417 0.000 1.055 45 A HN 0.917 nan 8.150 nan 0.000 0.492 46 E N 0.447 120.581 120.200 -0.110 0.000 2.153 46 E HA -0.162 4.187 4.350 -0.000 0.000 0.194 46 E C 1.998 178.558 176.600 -0.067 0.000 0.988 46 E CA 1.456 57.821 56.400 -0.058 0.000 0.811 46 E CB -0.145 29.521 29.700 -0.058 0.000 0.746 46 E HN 0.826 nan 8.360 nan 0.000 0.466 47 S N -0.438 115.194 115.700 -0.113 0.000 2.500 47 S HA -0.015 4.455 4.470 -0.000 0.000 0.239 47 S C 1.766 176.330 174.600 -0.060 0.000 0.989 47 S CA 0.712 58.859 58.200 -0.089 0.000 0.951 47 S CB -0.055 63.074 63.200 -0.118 0.000 0.759 47 S HN 0.438 nan 8.310 nan 0.000 0.523 48 G N 0.607 109.373 108.800 -0.057 0.000 2.195 48 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.246 48 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.246 48 G C -0.402 174.477 174.900 -0.034 0.000 0.984 48 G CA 0.000 45.081 45.100 -0.031 0.000 0.633 48 G HN 0.559 nan 8.290 nan 0.000 0.525 49 D N 0.423 120.793 120.400 -0.051 0.000 2.455 49 D HA 0.424 5.064 4.640 -0.000 0.000 0.241 49 D C 0.446 176.738 176.300 -0.013 0.000 1.138 49 D CA 0.462 54.444 54.000 -0.030 0.000 0.877 49 D CB 1.727 42.495 40.800 -0.054 0.000 1.187 49 D HN 0.222 nan 8.370 nan 0.000 0.451 50 V N 3.412 123.317 119.914 -0.014 0.000 2.540 50 V HA 0.498 4.617 4.120 -0.000 0.000 0.302 50 V C -0.006 176.023 176.094 -0.108 0.000 1.035 50 V CA -0.825 61.416 62.300 -0.098 0.000 0.873 50 V CB 1.885 33.618 31.823 -0.149 0.000 0.992 50 V HN 0.384 nan 8.190 nan 0.000 0.428 51 I N 3.976 124.428 120.570 -0.198 0.000 2.730 51 I HA 0.627 4.796 4.170 -0.000 0.000 0.298 51 I C -1.653 174.254 176.117 -0.351 0.000 1.089 51 I CA -0.425 60.784 61.300 -0.152 0.000 1.041 51 I CB 2.300 40.288 38.000 -0.019 0.000 1.235 51 I HN 0.554 nan 8.210 nan 0.000 0.423 52 Y N 5.587 125.903 120.300 0.026 0.000 2.328 52 Y HA 0.574 5.123 4.550 -0.000 0.000 0.337 52 Y C -0.375 175.559 175.900 0.057 0.000 0.966 52 Y CA -0.966 57.142 58.100 0.014 0.000 1.136 52 Y CB 1.651 40.119 38.460 0.015 0.000 1.170 52 Y HN 0.154 nan 8.280 nan 0.000 0.470 53 V N 5.131 125.131 119.914 0.144 0.000 2.364 53 V HA 0.323 4.443 4.120 -0.000 0.000 0.272 53 V C -0.250 175.871 176.094 0.045 0.000 1.036 53 V CA -0.798 61.582 62.300 0.134 0.000 0.880 53 V CB 0.835 32.709 31.823 0.085 0.000 0.991 53 V HN 0.526 nan 8.190 nan 0.000 0.460 54 V N 6.016 125.960 119.914 0.050 0.000 2.370 54 V HA 0.501 4.620 4.120 -0.000 0.000 0.283 54 V C 0.208 176.246 176.094 -0.094 0.000 1.023 54 V CA -0.687 61.585 62.300 -0.047 0.000 0.857 54 V CB 1.469 33.304 31.823 0.020 0.000 0.985 54 V HN 0.851 nan 8.190 nan 0.000 0.443 55 R N 3.611 123.914 120.500 -0.329 0.000 2.460 55 R HA 0.716 5.056 4.340 -0.000 0.000 0.303 55 R C -1.766 174.265 176.300 -0.450 0.000 0.968 55 R CA -0.421 55.543 56.100 -0.226 0.000 0.889 55 R CB 1.211 31.416 30.300 -0.158 0.000 1.123 55 R HN 0.571 nan 8.270 nan 0.000 0.455 56 F N 0.618 120.654 119.950 0.143 0.000 2.569 56 F HA 0.382 4.909 4.527 -0.000 0.000 0.312 56 F C 0.720 176.668 175.800 0.247 0.000 1.109 56 F CA -0.811 57.331 58.000 0.237 0.000 0.919 56 F CB 2.197 41.357 39.000 0.267 0.000 1.211 56 F HN 0.622 nan 8.300 nan 0.000 0.446 57 G N 0.998 110.077 108.800 0.466 0.000 2.406 57 G HA2 0.478 4.437 3.960 -0.000 0.000 0.251 57 G HA3 0.478 4.437 3.960 -0.000 0.000 0.251 57 G C -0.317 174.389 174.900 -0.322 0.000 1.271 57 G CA -0.160 44.981 45.100 0.068 0.000 0.859 57 G HN 0.703 nan 8.290 nan 0.000 0.540 58 T N -0.255 114.076 114.554 -0.372 0.000 2.930 58 T HA 0.666 5.016 4.350 -0.000 0.000 0.290 58 T C -2.120 172.363 174.700 -0.362 0.000 1.052 58 T CA -1.779 59.880 62.100 -0.736 0.000 1.017 58 T CB 2.811 71.527 68.868 -0.254 0.000 1.137 58 T HN 0.187 nan 8.240 nan 0.000 0.511 59 P HA 0.241 nan 4.420 nan 0.000 0.257 59 P C 0.877 178.220 177.300 0.072 0.000 1.325 59 P CA -0.221 62.846 63.100 -0.055 0.000 0.850 59 P CB -0.040 31.655 31.700 -0.008 0.000 1.324 60 R N -1.948 118.587 120.500 0.059 0.000 1.373 60 R HA -0.240 4.100 4.340 -0.000 0.000 0.053 60 R C 0.171 176.500 176.300 0.048 0.000 0.951 60 R CA 1.354 57.489 56.100 0.058 0.000 1.972 60 R CB -1.890 28.391 30.300 -0.032 0.000 0.285 60 R HN 0.238 nan 8.270 nan 0.000 0.723 61 L N 3.236 124.500 121.223 0.069 0.000 2.500 61 L HA 0.348 4.688 4.340 -0.000 0.000 0.272 61 L C -0.584 176.349 176.870 0.105 0.000 1.149 61 L CA 0.861 55.740 54.840 0.065 0.000 0.897 61 L CB 0.442 42.550 42.059 0.081 0.000 1.178 61 L HN 0.243 nan 8.230 nan 0.000 0.473 62 L N 4.210 125.491 121.223 0.097 0.000 2.362 62 L HA 0.450 4.790 4.340 -0.000 0.000 0.271 62 L C 0.342 177.277 176.870 0.108 0.000 1.002 62 L CA -0.667 54.265 54.840 0.153 0.000 0.818 62 L CB 1.910 44.091 42.059 0.203 0.000 1.298 62 L HN 0.605 nan 8.230 nan 0.000 0.420 63 S N 1.185 116.969 115.700 0.141 0.000 2.564 63 S HA 0.153 4.623 4.470 -0.000 0.000 0.278 63 S C 1.248 175.878 174.600 0.051 0.000 1.333 63 S CA -0.596 57.679 58.200 0.124 0.000 1.048 63 S CB 0.544 63.876 63.200 0.219 0.000 0.900 63 S HN 0.512 nan 8.310 nan 0.000 0.505 64 I N 3.345 123.851 120.570 -0.107 0.000 2.423 64 I HA -0.102 4.068 4.170 -0.000 0.000 0.254 64 I C 1.335 177.318 176.117 -0.224 0.000 1.151 64 I CA 1.479 62.647 61.300 -0.220 0.000 1.421 64 I CB -0.773 37.012 38.000 -0.358 0.000 1.079 64 I HN 0.729 nan 8.210 nan 0.000 0.431 65 Y N 1.364 121.695 120.300 0.051 0.000 2.373 65 Y HA -0.057 4.493 4.550 -0.000 0.000 0.293 65 Y C 2.639 178.563 175.900 0.039 0.000 1.129 65 Y CA 1.288 59.412 58.100 0.040 0.000 1.226 65 Y CB -0.848 37.630 38.460 0.030 0.000 1.000 65 Y HN 0.153 nan 8.280 nan 0.000 0.549 66 T N -0.634 114.027 114.554 0.179 0.000 2.812 66 T HA -0.127 4.223 4.350 -0.000 0.000 0.264 66 T C 2.095 176.868 174.700 0.122 0.000 1.042 66 T CA 1.373 63.546 62.100 0.121 0.000 1.140 66 T CB -0.577 68.393 68.868 0.169 0.000 0.870 66 T HN 0.100 nan 8.240 nan 0.000 0.445 67 V N 1.610 121.611 119.914 0.146 0.000 2.343 67 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 67 V C 2.604 178.772 176.094 0.124 0.000 1.051 67 V CA 1.577 63.984 62.300 0.177 0.000 1.036 67 V CB -0.613 31.292 31.823 0.136 0.000 0.654 67 V HN 0.372 nan 8.190 nan 0.000 0.451 68 R N -0.152 120.396 120.500 0.080 0.000 2.081 68 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 68 R C 2.357 178.703 176.300 0.075 0.000 1.131 68 R CA 1.773 57.917 56.100 0.073 0.000 0.960 68 R CB -0.276 30.070 30.300 0.076 0.000 0.856 68 R HN 0.606 nan 8.270 nan 0.000 0.436 69 E N 0.500 120.742 120.200 0.069 0.000 2.106 69 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 69 E C 2.020 178.638 176.600 0.029 0.000 0.984 69 E CA 0.859 57.278 56.400 0.030 0.000 0.806 69 E CB -0.010 29.684 29.700 -0.011 0.000 0.750 69 E HN 0.263 nan 8.360 nan 0.000 0.458 70 L N 0.219 121.476 121.223 0.057 0.000 2.046 70 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 70 L C 2.554 179.517 176.870 0.156 0.000 1.077 70 L CA 0.800 55.711 54.840 0.118 0.000 0.747 70 L CB -0.382 41.760 42.059 0.138 0.000 0.896 70 L HN 0.325 nan 8.230 nan 0.000 0.432 71 C N -0.285 119.085 119.300 0.117 0.000 2.425 71 C HA -0.149 4.310 4.460 -0.000 0.000 0.277 71 C C 2.422 177.468 174.990 0.093 0.000 1.280 71 C CA 0.478 59.555 59.018 0.098 0.000 1.744 71 C CB -0.806 26.981 27.740 0.078 0.000 1.989 71 C HN 0.549 nan 8.230 nan 0.000 0.491 72 D N 0.925 121.372 120.400 0.078 0.000 2.117 72 D HA -0.077 4.563 4.640 -0.000 0.000 0.197 72 D C 1.907 178.258 176.300 0.086 0.000 0.987 72 D CA 1.138 55.175 54.000 0.061 0.000 0.829 72 D CB -0.388 40.436 40.800 0.039 0.000 0.961 72 D HN 0.447 nan 8.370 nan 0.000 0.460 73 I N 1.230 121.864 120.570 0.107 0.000 2.142 73 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 73 I C 2.492 178.781 176.117 0.286 0.000 1.078 73 I CA 1.202 62.582 61.300 0.133 0.000 1.343 73 I CB -0.240 37.733 38.000 -0.046 0.000 1.046 73 I HN -0.077 nan 8.210 nan 0.000 0.405 74 A N 0.265 123.339 122.820 0.423 0.000 1.940 74 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 74 A C 1.953 179.681 177.584 0.240 0.000 1.176 74 A CA 2.181 54.468 52.037 0.417 0.000 0.631 74 A CB -0.648 18.471 19.000 0.197 0.000 0.814 74 A HN 0.377 nan 8.150 nan 0.000 0.446 75 D N -0.693 119.789 120.400 0.138 0.000 2.144 75 D HA -0.129 4.510 4.640 -0.000 0.000 0.199 75 D C 1.909 178.243 176.300 0.057 0.000 0.984 75 D CA 1.444 55.486 54.000 0.070 0.000 0.834 75 D CB -0.161 40.657 40.800 0.029 0.000 0.955 75 D HN 0.589 nan 8.370 nan 0.000 0.465 76 K N -0.918 119.506 120.400 0.039 0.000 2.076 76 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 76 K C 1.369 177.839 176.600 -0.215 0.000 1.051 76 K CA 0.919 57.126 56.287 -0.134 0.000 0.949 76 K CB 0.145 32.508 32.500 -0.227 0.000 0.726 76 K HN 0.180 nan 8.250 nan 0.000 0.443 77 Y N -1.076 119.276 120.300 0.087 0.000 2.483 77 Y HA 0.100 4.649 4.550 -0.000 0.000 0.258 77 Y C 1.108 177.127 175.900 0.198 0.000 1.083 77 Y CA 0.076 58.235 58.100 0.098 0.000 1.283 77 Y CB 1.247 39.711 38.460 0.007 0.000 1.178 77 Y HN 0.050 nan 8.280 nan 0.000 0.515 78 S N -1.603 114.344 115.700 0.411 0.000 2.902 78 S HA 0.177 4.647 4.470 -0.000 0.000 0.250 78 S C -0.242 174.698 174.600 0.567 0.000 1.046 78 S CA -0.367 58.119 58.200 0.478 0.000 1.069 78 S CB -0.146 63.337 63.200 0.472 0.000 0.967 78 S HN 0.322 nan 8.310 nan 0.000 0.530 79 D N 1.376 122.024 120.400 0.414 0.000 2.983 79 D HA -0.180 4.459 4.640 -0.000 0.000 0.225 79 D C 0.936 177.324 176.300 0.147 0.000 1.174 79 D CA 1.525 55.727 54.000 0.336 0.000 0.831 79 D CB -1.512 39.527 40.800 0.399 0.000 1.104 79 D HN 1.306 nan 8.370 nan 0.000 0.421 80 G N -0.519 108.323 108.800 0.070 0.000 2.171 80 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.238 80 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.238 80 G C -0.283 174.371 174.900 -0.410 0.000 1.039 80 G CA 0.414 45.403 45.100 -0.184 0.000 0.759 80 G HN 0.462 nan 8.290 nan 0.000 0.501 81 Y N -1.036 119.409 120.300 0.242 0.000 2.524 81 Y HA 0.762 5.312 4.550 -0.000 0.000 0.347 81 Y C 0.461 176.425 175.900 0.106 0.000 1.005 81 Y CA -0.849 57.423 58.100 0.288 0.000 1.025 81 Y CB 2.093 40.862 38.460 0.515 0.000 1.275 81 Y HN 0.599 nan 8.280 nan 0.000 0.460 82 L N 0.376 121.699 121.223 0.167 0.000 2.940 82 L HA 0.827 5.167 4.340 -0.000 0.000 0.270 82 L C -1.559 175.262 176.870 -0.081 0.000 1.030 82 L CA -1.361 53.237 54.840 -0.402 0.000 0.928 82 L CB 2.732 44.309 42.059 -0.804 0.000 1.506 82 L HN 0.769 nan 8.230 nan 0.000 0.405 83 R N -0.673 119.666 120.500 -0.269 0.000 2.817 83 R HA 0.623 4.963 4.340 -0.000 0.000 0.268 83 R C -1.919 174.343 176.300 -0.064 0.000 1.027 83 R CA -0.863 55.281 56.100 0.072 0.000 0.928 83 R CB 1.812 32.271 30.300 0.265 0.000 1.228 83 R HN 0.721 nan 8.270 nan 0.000 0.469 84 W N 0.966 122.277 121.300 0.018 0.000 2.576 84 W HA 0.364 5.024 4.660 -0.000 0.000 0.360 84 W C -0.057 176.487 176.519 0.042 0.000 1.109 84 W CA -0.484 56.877 57.345 0.027 0.000 1.237 84 W CB 2.438 31.916 29.460 0.031 0.000 1.369 84 W HN 0.770 nan 8.180 nan 0.000 0.609 85 T N -1.968 112.739 114.554 0.255 0.000 2.948 85 T HA 0.184 4.534 4.350 -0.000 0.000 0.285 85 T C 0.992 175.795 174.700 0.171 0.000 1.019 85 T CA -0.339 61.862 62.100 0.169 0.000 1.013 85 T CB 1.471 70.415 68.868 0.126 0.000 1.117 85 T HN 0.342 nan 8.240 nan 0.000 0.533 86 S N -0.170 115.604 115.700 0.124 0.000 2.603 86 S HA 0.064 4.533 4.470 -0.000 0.000 0.229 86 S C 1.203 175.857 174.600 0.090 0.000 0.972 86 S CA -0.122 58.135 58.200 0.094 0.000 0.935 86 S CB -0.506 62.736 63.200 0.070 0.000 0.769 86 S HN 0.742 nan 8.310 nan 0.000 0.536 87 R N 0.927 121.500 120.500 0.121 0.000 2.577 87 R HA 0.279 4.619 4.340 -0.000 0.000 0.344 87 R C -0.352 176.033 176.300 0.141 0.000 1.037 87 R CA -0.165 56.004 56.100 0.116 0.000 1.102 87 R CB 0.072 30.449 30.300 0.128 0.000 1.313 87 R HN 0.291 nan 8.270 nan 0.000 0.561 88 N N 1.071 119.876 118.700 0.175 0.000 2.741 88 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 88 N C -0.808 174.874 175.510 0.287 0.000 1.115 88 N CA 0.828 54.029 53.050 0.253 0.000 0.724 88 N CB -1.231 37.335 38.487 0.130 0.000 1.090 88 N HN 0.327 nan 8.380 nan 0.000 0.558 89 N N 0.329 119.166 118.700 0.229 0.000 2.434 89 N HA 0.447 5.187 4.740 -0.000 0.000 0.266 89 N C 0.013 175.529 175.510 0.010 0.000 1.223 89 N CA -0.272 52.879 53.050 0.168 0.000 0.972 89 N CB 1.692 40.296 38.487 0.195 0.000 1.207 89 N HN 0.039 nan 8.380 nan 0.000 0.525 90 V N -0.075 119.778 119.914 -0.103 0.000 2.628 90 V HA 0.382 4.502 4.120 -0.000 0.000 0.306 90 V C -0.809 175.196 176.094 -0.149 0.000 1.045 90 V CA -0.539 61.475 62.300 -0.475 0.000 0.905 90 V CB 1.614 32.957 31.823 -0.799 0.000 0.997 90 V HN 0.580 nan 8.190 nan 0.000 0.436 91 E N 4.708 124.691 120.200 -0.363 0.000 2.234 91 E HA 0.495 4.845 4.350 -0.000 0.000 0.266 91 E C -1.807 174.405 176.600 -0.646 0.000 0.877 91 E CA -0.378 55.871 56.400 -0.251 0.000 0.758 91 E CB 2.350 31.928 29.700 -0.205 0.000 1.170 91 E HN 0.573 nan 8.360 nan 0.000 0.415 92 F N 1.406 121.142 119.950 -0.356 0.000 2.470 92 F HA 0.468 4.995 4.527 -0.000 0.000 0.329 92 F C -0.276 175.262 175.800 -0.437 0.000 1.072 92 F CA -0.868 56.865 58.000 -0.445 0.000 0.989 92 F CB 0.849 39.785 39.000 -0.106 0.000 1.193 92 F HN 0.336 nan 8.300 nan 0.000 0.481 93 F N 2.042 122.115 119.950 0.205 0.000 2.325 93 F HA 0.526 5.053 4.527 -0.000 0.000 0.369 93 F C -0.399 175.440 175.800 0.064 0.000 1.095 93 F CA -1.229 56.789 58.000 0.030 0.000 1.082 93 F CB 0.665 39.547 39.000 -0.198 0.000 1.289 93 F HN -0.040 nan 8.300 nan 0.000 0.462 94 V N 2.304 122.389 119.914 0.285 0.000 2.427 94 V HA 0.312 4.432 4.120 -0.000 0.000 0.286 94 V C 0.788 177.067 176.094 0.307 0.000 1.034 94 V CA -0.370 62.096 62.300 0.276 0.000 0.893 94 V CB 1.584 33.541 31.823 0.223 0.000 0.982 94 V HN 0.864 nan 8.190 nan 0.000 0.452 95 T N -1.173 113.544 114.554 0.271 0.000 3.014 95 T HA 0.107 4.457 4.350 -0.000 0.000 0.250 95 T C 0.349 175.203 174.700 0.255 0.000 1.060 95 T CA 0.065 62.322 62.100 0.262 0.000 1.040 95 T CB 0.155 69.161 68.868 0.230 0.000 0.971 95 T HN 0.518 nan 8.240 nan 0.000 0.497 96 D N 2.163 122.684 120.400 0.202 0.000 2.441 96 D HA 0.184 4.824 4.640 -0.000 0.000 0.231 96 D C 1.268 177.590 176.300 0.036 0.000 1.073 96 D CA -0.591 53.488 54.000 0.131 0.000 0.850 96 D CB 1.377 42.239 40.800 0.103 0.000 1.062 96 D HN 0.510 nan 8.370 nan 0.000 0.524 97 E N 1.387 121.560 120.200 -0.045 0.000 2.171 97 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 97 E C 1.272 177.758 176.600 -0.190 0.000 0.997 97 E CA 1.343 57.542 56.400 -0.335 0.000 0.810 97 E CB -0.186 29.321 29.700 -0.322 0.000 0.738 97 E HN 0.353 nan 8.360 nan 0.000 0.467 98 S N 0.681 116.339 115.700 -0.069 0.000 2.474 98 S HA -0.059 4.411 4.470 -0.000 0.000 0.235 98 S C 1.654 176.248 174.600 -0.011 0.000 0.997 98 S CA 0.775 58.954 58.200 -0.035 0.000 0.949 98 S CB -0.039 63.159 63.200 -0.003 0.000 0.766 98 S HN 0.227 nan 8.310 nan 0.000 0.517 99 K N 0.186 120.593 120.400 0.013 0.000 2.358 99 K HA 0.403 4.723 4.320 -0.000 0.000 0.197 99 K C 1.329 177.953 176.600 0.040 0.000 1.025 99 K CA -0.067 56.277 56.287 0.095 0.000 1.104 99 K CB -0.017 32.598 32.500 0.193 0.000 0.855 99 K HN 0.379 nan 8.250 nan 0.000 0.531 100 I N 1.525 122.058 120.570 -0.061 0.000 2.127 100 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 100 I C 1.492 177.539 176.117 -0.117 0.000 1.075 100 I CA 1.401 62.633 61.300 -0.114 0.000 1.334 100 I CB -0.135 37.747 38.000 -0.196 0.000 1.040 100 I HN 0.127 nan 8.210 nan 0.000 0.405 101 D N 0.759 121.103 120.400 -0.093 0.000 2.117 101 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 101 D C 1.793 178.042 176.300 -0.084 0.000 0.987 101 D CA 1.138 55.091 54.000 -0.078 0.000 0.829 101 D CB -0.426 40.340 40.800 -0.058 0.000 0.961 101 D HN 0.280 nan 8.370 nan 0.000 0.460 102 D N 0.363 120.721 120.400 -0.069 0.000 2.116 102 D HA -0.152 4.488 4.640 -0.000 0.000 0.193 102 D C 2.213 178.336 176.300 -0.295 0.000 0.998 102 D CA 0.446 54.408 54.000 -0.064 0.000 0.836 102 D CB -0.498 40.374 40.800 0.120 0.000 0.951 102 D HN 0.164 nan 8.370 nan 0.000 0.449 103 L N 0.821 121.652 121.223 -0.653 0.000 2.043 103 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 103 L C 2.175 178.747 176.870 -0.497 0.000 1.075 103 L CA 1.451 55.657 54.840 -1.057 0.000 0.752 103 L CB -0.456 41.012 42.059 -0.985 0.000 0.891 103 L HN 0.013 nan 8.230 nan 0.000 0.432 104 I N -0.107 120.367 120.570 -0.160 0.000 2.163 104 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 104 I C 2.066 178.173 176.117 -0.018 0.000 1.085 104 I CA 1.516 62.874 61.300 0.096 0.000 1.347 104 I CB -0.593 37.459 38.000 0.085 0.000 1.044 104 I HN 0.384 nan 8.210 nan 0.000 0.408 105 N N 0.563 119.217 118.700 -0.076 0.000 2.120 105 N HA -0.222 4.518 4.740 -0.000 0.000 0.188 105 N C 1.762 177.210 175.510 -0.102 0.000 1.024 105 N CA 1.198 54.212 53.050 -0.060 0.000 0.852 105 N CB -0.259 38.203 38.487 -0.043 0.000 1.003 105 N HN 0.398 nan 8.380 nan 0.000 0.424 106 E N 0.114 120.210 120.200 -0.174 0.000 2.152 106 E HA -0.042 4.307 4.350 -0.000 0.000 0.192 106 E C 1.545 177.992 176.600 -0.255 0.000 0.983 106 E CA 0.375 56.670 56.400 -0.174 0.000 0.818 106 E CB 0.214 29.834 29.700 -0.134 0.000 0.758 106 E HN 0.034 nan 8.360 nan 0.000 0.467 107 V N 0.916 120.591 119.914 -0.398 0.000 2.358 107 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 107 V C 2.414 178.340 176.094 -0.280 0.000 1.047 107 V CA 1.943 63.937 62.300 -0.509 0.000 1.035 107 V CB -0.446 30.757 31.823 -1.034 0.000 0.658 107 V HN 0.276 nan 8.190 nan 0.000 0.452 108 Q N 0.316 120.040 119.800 -0.126 0.000 2.083 108 Q HA -0.176 4.164 4.340 -0.000 0.000 0.198 108 Q C 2.132 178.107 176.000 -0.041 0.000 0.969 108 Q CA 1.858 57.654 55.803 -0.012 0.000 0.838 108 Q CB -0.250 28.523 28.738 0.059 0.000 0.900 108 Q HN 0.675 nan 8.270 nan 0.000 0.436 109 E N -0.737 119.423 120.200 -0.066 0.000 2.072 109 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 109 E C 2.065 178.620 176.600 -0.075 0.000 0.985 109 E CA 0.775 57.142 56.400 -0.055 0.000 0.801 109 E CB 0.126 29.798 29.700 -0.048 0.000 0.750 109 E HN 0.267 nan 8.360 nan 0.000 0.452 110 R N -0.297 120.130 120.500 -0.122 0.000 2.052 110 R HA -0.054 4.286 4.340 -0.000 0.000 0.224 110 R C 2.407 178.603 176.300 -0.173 0.000 1.149 110 R CA 1.515 57.536 56.100 -0.133 0.000 0.962 110 R CB 0.050 30.262 30.300 -0.147 0.000 0.856 110 R HN 0.157 nan 8.270 nan 0.000 0.433 111 V N -4.000 115.733 119.914 -0.302 0.000 3.621 111 V HA 0.446 4.566 4.120 -0.000 0.000 0.263 111 V C 0.993 176.916 176.094 -0.285 0.000 1.272 111 V CA 0.435 62.455 62.300 -0.467 0.000 1.080 111 V CB 0.508 31.704 31.823 -1.044 0.000 0.816 111 V HN 0.501 nan 8.190 nan 0.000 0.451 112 G N 0.553 109.287 108.800 -0.110 0.000 2.160 112 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 112 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 112 G C -0.441 174.686 174.900 0.380 0.000 1.022 112 G CA 0.160 45.329 45.100 0.115 0.000 0.741 112 G HN 0.406 nan 8.290 nan 0.000 0.508 113 F N 1.411 121.389 119.950 0.047 0.000 2.404 113 F HA 0.500 5.026 4.527 -0.000 0.000 0.345 113 F C -1.299 174.641 175.800 0.234 0.000 1.110 113 F CA -3.548 54.521 58.000 0.115 0.000 1.130 113 F CB 1.338 40.396 39.000 0.096 0.000 1.129 113 F HN -0.057 nan 8.300 nan 0.000 0.500 114 P HA 0.117 nan 4.420 nan 0.000 0.282 114 P C -0.566 177.047 177.300 0.522 0.000 1.249 114 P CA -0.389 62.958 63.100 0.412 0.000 0.806 114 P CB 1.577 33.441 31.700 0.273 0.000 0.984 115 C N 2.649 122.132 119.300 0.304 0.000 2.435 115 C HA 0.792 5.252 4.460 -0.000 0.000 0.375 115 C C 0.930 175.868 174.990 -0.087 0.000 1.281 115 C CA 1.495 60.442 59.018 -0.118 0.000 1.963 115 C CB -1.231 26.350 27.740 -0.266 0.000 2.490 115 C HN 0.901 nan 8.230 nan 0.000 0.557 116 G N 2.593 111.229 108.800 -0.274 0.000 2.439 116 G HA2 0.457 4.417 3.960 -0.000 0.000 0.186 116 G HA3 0.457 4.417 3.960 -0.000 0.000 0.186 116 G C 0.448 174.883 174.900 -0.776 0.000 1.260 116 G CA 0.489 45.277 45.100 -0.519 0.000 1.020 116 G HN 2.118 nan 8.290 nan 0.000 0.470 117 G N -1.047 106.958 108.800 -1.325 0.000 2.168 117 G HA2 0.177 4.137 3.960 -0.000 0.000 0.257 117 G HA3 0.177 4.137 3.960 -0.000 0.000 0.257 117 G C 0.679 175.513 174.900 -0.110 0.000 0.997 117 G CA 1.881 46.503 45.100 -0.796 0.000 0.708 117 G HN 2.360 nan 8.290 nan 0.000 0.520 118 T N -2.637 111.889 114.554 -0.048 0.000 2.938 118 T HA 0.799 5.149 4.350 -0.000 0.000 0.285 118 T C -0.201 174.682 174.700 0.306 0.000 1.028 118 T CA -0.266 61.884 62.100 0.082 0.000 1.005 118 T CB 2.272 71.099 68.868 -0.068 0.000 1.157 118 T HN 1.556 nan 8.240 nan 0.000 0.550 119 W N -0.415 120.770 121.300 -0.192 0.000 3.075 119 W HA 0.709 5.369 4.660 -0.001 0.000 0.334 119 W C -2.093 174.105 176.519 -0.535 0.000 1.243 119 W CA -0.879 56.156 57.345 -0.516 0.000 1.170 119 W CB 1.105 30.421 29.460 -0.239 0.000 1.452 119 W HN 0.640 nan 8.180 nan 0.000 0.572 120 D N 0.990 121.016 120.400 -0.624 0.000 2.389 120 D HA 0.400 5.040 4.640 -0.000 0.000 0.256 120 D C 0.708 176.774 176.300 -0.391 0.000 1.239 120 D CA -0.140 53.613 54.000 -0.412 0.000 0.925 120 D CB 1.552 42.173 40.800 -0.299 0.000 1.145 120 D HN 0.649 nan 8.370 nan 0.000 0.542 121 A N 2.654 125.385 122.820 -0.149 0.000 2.015 121 A HA -0.051 4.268 4.320 -0.000 0.000 0.219 121 A C 1.980 179.652 177.584 0.147 0.000 1.163 121 A CA 1.210 53.308 52.037 0.101 0.000 0.646 121 A CB -0.188 18.966 19.000 0.256 0.000 0.806 121 A HN 0.453 nan 8.150 nan 0.000 0.448 122 V N 0.166 120.099 119.914 0.031 0.000 2.223 122 V HA -0.246 3.873 4.120 -0.000 0.000 0.244 122 V C 2.518 178.636 176.094 0.039 0.000 1.045 122 V CA 2.421 64.736 62.300 0.025 0.000 1.000 122 V CB -0.652 31.148 31.823 -0.039 0.000 0.635 122 V HN 0.571 nan 8.190 nan 0.000 0.445 123 K N 0.575 120.967 120.400 -0.014 0.000 2.148 123 K HA 0.054 4.373 4.320 -0.000 0.000 0.204 123 K C 1.194 177.780 176.600 -0.023 0.000 1.050 123 K CA 1.108 57.384 56.287 -0.018 0.000 0.942 123 K CB -0.401 32.079 32.500 -0.033 0.000 0.724 123 K HN 0.663 nan 8.250 nan 0.000 0.446 124 G N 0.823 109.593 108.800 -0.050 0.000 2.248 124 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.252 124 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.252 124 G C -0.907 173.952 174.900 -0.068 0.000 1.085 124 G CA 0.211 45.268 45.100 -0.072 0.000 0.845 124 G HN 0.375 nan 8.290 nan 0.000 0.494 125 E N -0.707 119.337 120.200 -0.261 0.000 2.199 125 E HA 0.639 4.989 4.350 -0.000 0.000 0.265 125 E C -0.964 175.399 176.600 -0.395 0.000 0.882 125 E CA -0.811 55.515 56.400 -0.123 0.000 0.759 125 E CB 1.425 31.111 29.700 -0.023 0.000 1.148 125 E HN 0.302 nan 8.360 nan 0.000 0.412 126 Y N 0.284 120.562 120.300 -0.037 0.000 2.409 126 Y HA 0.546 5.096 4.550 -0.001 0.000 0.343 126 Y C 0.713 176.682 175.900 0.115 0.000 0.973 126 Y CA -1.000 57.100 58.100 -0.001 0.000 1.064 126 Y CB 2.080 40.563 38.460 0.037 0.000 1.207 126 Y HN 0.586 nan 8.280 nan 0.000 0.452 127 G N 1.653 110.639 108.800 0.309 0.000 2.504 127 G HA2 0.457 4.416 3.960 -0.000 0.000 0.288 127 G HA3 0.457 4.416 3.960 -0.000 0.000 0.288 127 G C -1.479 173.545 174.900 0.206 0.000 1.182 127 G CA -0.618 44.658 45.100 0.293 0.000 0.894 127 G HN 0.552 nan 8.290 nan 0.000 0.521 128 L N 1.083 122.418 121.223 0.186 0.000 2.276 128 L HA 0.532 4.872 4.340 -0.000 0.000 0.286 128 L C 0.776 177.740 176.870 0.156 0.000 1.061 128 L CA -0.042 54.891 54.840 0.156 0.000 0.807 128 L CB 1.293 43.473 42.059 0.202 0.000 1.177 128 L HN 0.510 nan 8.230 nan 0.000 0.429 129 S N 3.392 119.169 115.700 0.128 0.000 2.623 129 S HA 0.368 4.838 4.470 -0.000 0.000 0.278 129 S C 0.247 175.064 174.600 0.362 0.000 1.148 129 S CA -0.703 57.620 58.200 0.204 0.000 1.028 129 S CB 0.572 63.862 63.200 0.150 0.000 1.145 129 S HN 0.801 nan 8.310 nan 0.000 0.523 130 N N 0.760 119.691 118.700 0.384 0.000 2.415 130 N HA 0.156 4.896 4.740 -0.000 0.000 0.248 130 N C -0.746 174.854 175.510 0.151 0.000 1.271 130 N CA 0.335 53.542 53.050 0.262 0.000 0.913 130 N CB 0.068 38.692 38.487 0.228 0.000 1.129 130 N HN 0.474 nan 8.380 nan 0.000 0.444 131 I N 2.382 123.023 120.570 0.119 0.000 2.297 131 I HA 0.070 4.240 4.170 -0.000 0.000 0.291 131 I C 0.406 176.641 176.117 0.197 0.000 1.033 131 I CA -0.952 60.407 61.300 0.098 0.000 1.253 131 I CB 1.024 39.035 38.000 0.018 0.000 1.396 131 I HN 0.218 nan 8.210 nan 0.000 0.476 132 V N 5.761 125.738 119.914 0.107 0.000 2.585 132 V HA 0.285 4.405 4.120 -0.000 0.000 0.296 132 V C -0.048 176.111 176.094 0.108 0.000 1.035 132 V CA 0.349 62.687 62.300 0.063 0.000 1.084 132 V CB 0.140 31.966 31.823 0.005 0.000 0.953 132 V HN 0.897 nan 8.190 nan 0.000 0.483 133 H N 2.108 121.157 119.070 -0.035 0.000 2.918 133 H HA 0.711 5.267 4.556 -0.000 0.000 0.303 133 H C -0.360 174.944 175.328 -0.040 0.000 1.380 133 H CA -0.145 55.871 56.048 -0.054 0.000 1.134 133 H CB 1.225 30.936 29.762 -0.085 0.000 1.842 133 H HN 0.734 nan 8.280 nan 0.000 0.533 134 T N -1.993 112.586 114.554 0.042 0.000 2.675 134 T HA 0.210 4.560 4.350 -0.000 0.000 0.241 134 T C 0.839 175.566 174.700 0.046 0.000 0.949 134 T CA -0.611 61.489 62.100 -0.001 0.000 1.077 134 T CB 1.074 69.951 68.868 0.014 0.000 1.797 134 T HN 0.488 nan 8.240 nan 0.000 0.551 135 Q N 0.080 119.913 119.800 0.054 0.000 2.324 135 Q HA 0.272 4.611 4.340 -0.000 0.000 0.207 135 Q C 1.564 177.613 176.000 0.081 0.000 0.928 135 Q CA 1.070 56.928 55.803 0.092 0.000 0.890 135 Q CB -0.601 28.227 28.738 0.150 0.000 1.001 135 Q HN 1.041 nan 8.270 nan 0.000 0.517 136 G N 0.997 109.815 108.800 0.030 0.000 2.582 136 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.288 136 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.288 136 G C 0.297 175.264 174.900 0.113 0.000 1.247 136 G CA 0.269 45.331 45.100 -0.063 0.000 0.972 136 G HN 0.380 nan 8.290 nan 0.000 0.557 137 W N 0.159 121.503 121.300 0.074 0.000 2.825 137 W HA 0.230 4.890 4.660 -0.000 0.000 0.243 137 W C 2.531 179.097 176.519 0.078 0.000 1.293 137 W CA 0.449 57.833 57.345 0.065 0.000 1.403 137 W CB -1.179 28.322 29.460 0.068 0.000 1.134 137 W HN 0.401 nan 8.180 nan 0.000 0.666 138 I N -0.880 119.852 120.570 0.269 0.000 2.179 138 I HA -0.290 3.879 4.170 -0.000 0.000 0.242 138 I C 2.444 178.722 176.117 0.269 0.000 1.088 138 I CA 1.742 63.178 61.300 0.227 0.000 1.357 138 I CB -0.298 37.806 38.000 0.174 0.000 1.051 138 I HN 0.079 nan 8.210 nan 0.000 0.409 139 H N -2.309 116.842 119.070 0.135 0.000 3.876 139 H HA 0.194 4.749 4.556 -0.000 0.000 0.262 139 H C 0.011 175.433 175.328 0.157 0.000 1.158 139 H CA -0.248 55.874 56.048 0.123 0.000 1.170 139 H CB 0.996 30.812 29.762 0.090 0.000 1.528 139 H HN 0.256 nan 8.280 nan 0.000 0.689 140 C N 2.801 122.213 119.300 0.186 0.000 2.370 140 C HA 0.221 4.681 4.460 -0.000 0.000 0.354 140 C C 1.861 176.992 174.990 0.235 0.000 1.218 140 C CA -0.334 58.806 59.018 0.204 0.000 2.154 140 C CB 0.418 28.266 27.740 0.180 0.000 2.391 140 C HN 0.655 nan 8.230 nan 0.000 0.540 141 H N 1.507 120.661 119.070 0.139 0.000 2.575 141 H HA 0.102 4.658 4.556 -0.000 0.000 0.267 141 H C 1.016 176.603 175.328 0.432 0.000 0.966 141 H CA 1.021 57.193 56.048 0.207 0.000 1.165 141 H CB -0.573 29.283 29.762 0.157 0.000 1.433 141 H HN 0.682 nan 8.280 nan 0.000 0.544 142 T N -1.103 113.456 114.554 0.009 0.000 3.228 142 T HA 0.298 4.648 4.350 -0.000 0.000 0.278 142 T C -2.483 172.443 174.700 0.376 0.000 1.014 142 T CA -1.236 61.021 62.100 0.262 0.000 0.904 142 T CB 0.388 69.268 68.868 0.020 0.000 1.110 142 T HN 0.174 nan 8.240 nan 0.000 0.541 143 P HA 0.525 nan 4.420 nan 0.000 0.281 143 P C 0.433 177.969 177.300 0.394 0.000 1.249 143 P CA -0.365 62.903 63.100 0.280 0.000 0.810 143 P CB 1.646 33.464 31.700 0.196 0.000 1.008 144 A N 3.088 126.011 122.820 0.172 0.000 2.140 144 A HA 0.284 4.604 4.320 -0.000 0.000 0.209 144 A C 1.174 178.851 177.584 0.155 0.000 1.181 144 A CA 0.335 52.418 52.037 0.076 0.000 0.824 144 A CB -0.388 18.391 19.000 -0.368 0.000 0.879 144 A HN 0.661 nan 8.150 nan 0.000 0.480 145 I N -3.743 116.803 120.570 -0.039 0.000 3.002 145 I HA 0.626 4.795 4.170 -0.000 0.000 0.310 145 I C -0.974 174.670 176.117 -0.789 0.000 1.087 145 I CA -1.067 60.067 61.300 -0.277 0.000 1.017 145 I CB 1.416 39.259 38.000 -0.262 0.000 1.226 145 I HN -0.114 nan 8.210 nan 0.000 0.443 146 D N 1.276 120.895 120.400 -1.301 0.000 2.360 146 D HA 0.559 5.198 4.640 -0.000 0.000 0.242 146 D C 0.455 176.348 176.300 -0.679 0.000 1.184 146 D CA 0.435 53.758 54.000 -1.128 0.000 0.930 146 D CB 1.912 42.103 40.800 -1.015 0.000 1.161 146 D HN 0.724 nan 8.370 nan 0.000 0.447 147 A N 0.647 123.207 122.820 -0.434 0.000 1.997 147 A HA 0.058 4.377 4.320 -0.000 0.000 0.214 147 A C 2.097 179.445 177.584 -0.393 0.000 1.458 147 A CA 0.637 52.484 52.037 -0.317 0.000 0.692 147 A CB -0.691 18.270 19.000 -0.064 0.000 1.145 147 A HN 0.498 nan 8.150 nan 0.000 0.515 148 S N 0.450 115.999 115.700 -0.250 0.000 2.365 148 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 148 S C 2.027 176.463 174.600 -0.273 0.000 1.039 148 S CA 1.544 59.596 58.200 -0.247 0.000 1.033 148 S CB -0.788 62.380 63.200 -0.053 0.000 0.887 148 S HN 0.780 nan 8.310 nan 0.000 0.447 149 G N 1.521 110.160 108.800 -0.269 0.000 2.446 149 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 149 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 149 G C 1.343 175.979 174.900 -0.440 0.000 1.168 149 G CA 0.894 45.868 45.100 -0.210 0.000 0.771 149 G HN 0.512 nan 8.290 nan 0.000 0.551 150 I N 0.182 120.236 120.570 -0.859 0.000 2.252 150 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 150 I C 2.761 178.624 176.117 -0.423 0.000 1.102 150 I CA 0.328 61.151 61.300 -0.794 0.000 1.385 150 I CB -0.284 37.133 38.000 -0.972 0.000 1.064 150 I HN 0.017 nan 8.210 nan 0.000 0.414 151 V N 1.274 120.929 119.914 -0.431 0.000 2.343 151 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 151 V C 2.576 178.528 176.094 -0.238 0.000 1.051 151 V CA 2.051 64.131 62.300 -0.365 0.000 1.036 151 V CB -0.648 30.797 31.823 -0.630 0.000 0.654 151 V HN 0.376 nan 8.190 nan 0.000 0.451 152 K N 1.306 121.578 120.400 -0.213 0.000 2.009 152 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 152 K C 2.060 178.624 176.600 -0.059 0.000 1.049 152 K CA 2.145 58.367 56.287 -0.108 0.000 0.929 152 K CB -0.924 31.538 32.500 -0.064 0.000 0.714 152 K HN 0.363 nan 8.250 nan 0.000 0.440 153 A N 0.177 122.969 122.820 -0.047 0.000 1.877 153 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 153 A C 2.403 179.987 177.584 0.000 0.000 1.186 153 A CA 2.023 54.069 52.037 0.015 0.000 0.620 153 A CB -0.931 18.125 19.000 0.093 0.000 0.822 153 A HN 0.146 nan 8.150 nan 0.000 0.443 154 V N -0.171 119.717 119.914 -0.044 0.000 2.287 154 V HA -0.288 3.831 4.120 -0.000 0.000 0.248 154 V C 2.623 178.728 176.094 0.018 0.000 1.053 154 V CA 2.076 64.362 62.300 -0.023 0.000 1.027 154 V CB -0.647 31.137 31.823 -0.066 0.000 0.646 154 V HN 0.506 nan 8.190 nan 0.000 0.447 155 M N -0.781 118.820 119.600 0.003 0.000 2.349 155 M HA -0.041 4.438 4.480 -0.000 0.000 0.266 155 M C 1.836 178.206 176.300 0.116 0.000 1.076 155 M CA 1.087 56.419 55.300 0.052 0.000 1.126 155 M CB -1.209 31.386 32.600 -0.009 0.000 1.392 155 M HN 0.338 nan 8.290 nan 0.000 0.440 156 D N 0.554 120.986 120.400 0.054 0.000 2.097 156 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 156 D C 1.995 178.346 176.300 0.085 0.000 0.989 156 D CA 1.073 55.092 54.000 0.031 0.000 0.827 156 D CB 0.011 40.803 40.800 -0.012 0.000 0.966 156 D HN 0.221 nan 8.370 nan 0.000 0.456 157 E N 0.119 120.371 120.200 0.085 0.000 2.106 157 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 157 E C 1.852 178.558 176.600 0.175 0.000 0.984 157 E CA 0.417 56.880 56.400 0.104 0.000 0.806 157 E CB -0.056 29.689 29.700 0.076 0.000 0.750 157 E HN 0.348 nan 8.360 nan 0.000 0.458 158 L N 0.202 121.550 121.223 0.208 0.000 2.741 158 L HA 0.093 4.433 4.340 -0.000 0.000 0.237 158 L C 1.647 178.742 176.870 0.374 0.000 1.178 158 L CA -0.290 54.743 54.840 0.322 0.000 0.973 158 L CB -0.187 42.005 42.059 0.221 0.000 1.255 158 L HN 0.034 nan 8.230 nan 0.000 0.498 159 Y N 1.698 122.089 120.300 0.151 0.000 2.102 159 Y HA -0.341 4.209 4.550 -0.000 0.000 0.280 159 Y C 2.371 178.363 175.900 0.154 0.000 1.178 159 Y CA 1.957 60.131 58.100 0.124 0.000 1.146 159 Y CB 0.097 38.592 38.460 0.058 0.000 0.968 159 Y HN 0.255 nan 8.280 nan 0.000 0.504 160 E N -1.269 118.982 120.200 0.086 0.000 2.265 160 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 160 E C 1.750 178.243 176.600 -0.179 0.000 0.996 160 E CA 1.260 57.591 56.400 -0.115 0.000 0.832 160 E CB -0.348 29.253 29.700 -0.165 0.000 0.756 160 E HN 0.662 nan 8.360 nan 0.000 0.491 161 Y N -1.091 119.240 120.300 0.052 0.000 2.457 161 Y HA -0.124 4.426 4.550 -0.000 0.000 0.292 161 Y C 1.908 177.855 175.900 0.078 0.000 1.125 161 Y CA 0.534 58.677 58.100 0.071 0.000 1.254 161 Y CB -0.123 38.396 38.460 0.099 0.000 1.012 161 Y HN 0.071 nan 8.280 nan 0.000 0.555 162 F N 0.758 120.729 119.950 0.034 0.000 2.234 162 F HA -0.145 4.381 4.527 -0.000 0.000 0.296 162 F C 2.413 178.154 175.800 -0.098 0.000 1.089 162 F CA 1.682 59.664 58.000 -0.029 0.000 1.343 162 F CB -0.271 38.668 39.000 -0.102 0.000 1.040 162 F HN 0.015 nan 8.300 nan 0.000 0.498 163 T N -2.872 111.649 114.554 -0.056 0.000 3.100 163 T HA 0.104 4.454 4.350 -0.000 0.000 0.253 163 T C 0.274 174.866 174.700 -0.179 0.000 1.118 163 T CA 0.237 62.254 62.100 -0.138 0.000 1.058 163 T CB -0.099 68.664 68.868 -0.175 0.000 0.953 163 T HN 0.208 nan 8.240 nan 0.000 0.515 164 D N -0.184 120.132 120.400 -0.139 0.000 2.614 164 D HA 0.298 4.938 4.640 -0.000 0.000 0.264 164 D C -1.098 175.201 176.300 -0.001 0.000 1.092 164 D CA -0.928 52.978 54.000 -0.157 0.000 1.071 164 D CB 1.330 42.054 40.800 -0.127 0.000 1.443 164 D HN 0.300 nan 8.370 nan 0.000 0.528 165 H N 0.758 119.813 119.070 -0.025 0.000 2.423 165 H HA 0.280 4.836 4.556 -0.001 0.000 0.227 165 H C 0.339 175.695 175.328 0.046 0.000 1.596 165 H CA -0.203 55.858 56.048 0.023 0.000 1.207 165 H CB 0.749 30.502 29.762 -0.015 0.000 1.595 165 H HN 0.009 nan 8.280 nan 0.000 0.534 166 K N 0.984 121.499 120.400 0.191 0.000 2.393 166 K HA 0.152 4.472 4.320 -0.000 0.000 0.193 166 K C -0.051 176.653 176.600 0.172 0.000 1.026 166 K CA 0.254 56.617 56.287 0.126 0.000 1.064 166 K CB 0.639 33.136 32.500 -0.004 0.000 0.833 166 K HN 0.380 nan 8.250 nan 0.000 0.521 167 L N 1.366 122.712 121.223 0.206 0.000 2.331 167 L HA 0.265 4.604 4.340 -0.000 0.000 0.275 167 L C -1.744 175.153 176.870 0.046 0.000 1.022 167 L CA -1.963 52.924 54.840 0.078 0.000 0.812 167 L CB 1.504 43.662 42.059 0.164 0.000 1.257 167 L HN -0.179 nan 8.230 nan 0.000 0.435 168 P HA 0.098 nan 4.420 nan 0.000 0.245 168 P C -0.164 177.038 177.300 -0.162 0.000 1.206 168 P CA 0.481 63.497 63.100 -0.140 0.000 0.781 168 P CB 0.759 32.278 31.700 -0.302 0.000 0.994 169 A N -0.773 121.862 122.820 -0.308 0.000 2.581 169 A HA 0.618 4.937 4.320 -0.000 0.000 0.290 169 A C -0.838 176.311 177.584 -0.725 0.000 1.119 169 A CA -0.869 50.674 52.037 -0.823 0.000 0.670 169 A CB 0.543 19.433 19.000 -0.183 0.000 1.280 169 A HN 0.018 nan 8.150 nan 0.000 0.425 170 M N 0.717 119.793 119.600 -0.873 0.000 2.219 170 M HA 0.442 4.922 4.480 -0.000 0.000 0.353 170 M C -0.831 175.285 176.300 -0.307 0.000 1.304 170 M CA 0.172 55.194 55.300 -0.464 0.000 1.115 170 M CB 0.143 32.443 32.600 -0.499 0.000 1.664 170 M HN 0.820 nan 8.290 nan 0.000 0.459 171 C N 6.958 126.108 119.300 -0.250 0.000 2.383 171 C HA 0.596 5.056 4.460 -0.000 0.000 0.330 171 C C -0.707 174.134 174.990 -0.248 0.000 1.168 171 C CA -0.817 57.994 59.018 -0.344 0.000 1.374 171 C CB 0.732 28.244 27.740 -0.380 0.000 2.014 171 C HN 0.913 nan 8.230 nan 0.000 0.439 172 R N 5.311 125.659 120.500 -0.254 0.000 2.254 172 R HA 0.562 4.902 4.340 -0.000 0.000 0.318 172 R C -0.493 175.718 176.300 -0.148 0.000 1.031 172 R CA -0.299 55.693 56.100 -0.179 0.000 0.905 172 R CB 0.788 30.983 30.300 -0.174 0.000 1.050 172 R HN 0.749 nan 8.270 nan 0.000 0.456 173 I N 1.218 121.732 120.570 -0.094 0.000 2.437 173 I HA 0.320 4.490 4.170 -0.000 0.000 0.298 173 I C 0.183 176.270 176.117 -0.050 0.000 0.984 173 I CA -0.180 61.075 61.300 -0.076 0.000 1.214 173 I CB 1.669 39.634 38.000 -0.058 0.000 1.365 173 I HN 0.405 nan 8.210 nan 0.000 0.469 174 S N 5.807 121.475 115.700 -0.054 0.000 2.579 174 S HA 0.698 5.167 4.470 -0.000 0.000 0.272 174 S C -1.128 173.449 174.600 -0.039 0.000 1.141 174 S CA -0.648 57.532 58.200 -0.033 0.000 0.843 174 S CB 2.441 65.616 63.200 -0.042 0.000 1.122 174 S HN 0.503 nan 8.310 nan 0.000 0.468 175 L N 1.524 122.736 121.223 -0.017 0.000 2.431 175 L HA 0.900 5.240 4.340 -0.000 0.000 0.266 175 L C -1.316 175.542 176.870 -0.020 0.000 0.978 175 L CA -0.471 54.342 54.840 -0.044 0.000 0.822 175 L CB 1.619 43.621 42.059 -0.095 0.000 1.310 175 L HN 0.868 nan 8.230 nan 0.000 0.409 176 A N 2.519 125.315 122.820 -0.040 0.000 2.371 176 A HA 0.508 4.828 4.320 -0.000 0.000 0.311 176 A C 0.386 177.936 177.584 -0.057 0.000 1.068 176 A CA -0.577 51.445 52.037 -0.026 0.000 0.744 176 A CB 1.197 20.195 19.000 -0.004 0.000 1.239 176 A HN 0.964 nan 8.150 nan 0.000 0.435 177 C N 0.315 119.585 119.300 -0.050 0.000 2.539 177 C HA 0.382 4.842 4.460 -0.000 0.000 0.268 177 C C 1.145 176.120 174.990 -0.025 0.000 1.395 177 C CA -0.146 58.826 59.018 -0.077 0.000 1.757 177 C CB -2.447 25.246 27.740 -0.078 0.000 1.851 177 C HN 1.061 nan 8.230 nan 0.000 0.545 178 C N -1.443 117.861 119.300 0.006 0.000 3.336 178 C HA 0.846 5.306 4.460 -0.000 0.000 0.339 178 C C 1.522 176.525 174.990 0.023 0.000 1.468 178 C CA -0.055 58.985 59.018 0.036 0.000 1.287 178 C CB 0.907 28.712 27.740 0.108 0.000 1.682 178 C HN 0.366 nan 8.230 nan 0.000 0.451 179 A N 0.283 123.125 122.820 0.036 0.000 2.216 179 A HA -0.016 4.304 4.320 -0.000 0.000 0.214 179 A C 1.571 179.143 177.584 -0.021 0.000 1.160 179 A CA 1.674 53.711 52.037 -0.000 0.000 0.725 179 A CB -1.291 17.712 19.000 0.004 0.000 0.784 179 A HN 0.921 nan 8.150 nan 0.000 0.472 180 N N -1.117 117.585 118.700 0.003 0.000 2.364 180 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 180 N C 0.537 176.032 175.510 -0.026 0.000 1.022 180 N CA 0.634 53.678 53.050 -0.010 0.000 0.883 180 N CB -0.325 38.170 38.487 0.014 0.000 0.965 180 N HN 0.473 nan 8.380 nan 0.000 0.438 181 M N 0.611 120.204 119.600 -0.012 0.000 2.253 181 M HA -0.225 4.255 4.480 -0.000 0.000 0.199 181 M C -0.815 175.506 176.300 0.034 0.000 0.342 181 M CA -0.247 55.055 55.300 0.002 0.000 0.417 181 M CB -1.398 31.181 32.600 -0.035 0.000 1.338 181 M HN 0.215 nan 8.290 nan 0.000 0.920 182 C N 1.136 120.452 119.300 0.028 0.000 2.597 182 C HA 0.459 4.919 4.460 -0.000 0.000 0.412 182 C C 1.551 176.573 174.990 0.052 0.000 1.348 182 C CA 0.764 59.804 59.018 0.037 0.000 1.769 182 C CB -0.752 27.002 27.740 0.024 0.000 2.641 182 C HN 1.042 nan 8.230 nan 0.000 0.612 183 G N 2.003 110.839 108.800 0.060 0.000 2.548 183 G HA2 0.255 4.215 3.960 -0.000 0.000 0.208 183 G HA3 0.255 4.215 3.960 -0.000 0.000 0.208 183 G C 0.067 175.002 174.900 0.058 0.000 1.308 183 G CA -0.056 45.069 45.100 0.041 0.000 0.924 183 G HN 1.694 nan 8.290 nan 0.000 0.540 184 A N -0.628 122.173 122.820 -0.032 0.000 2.577 184 A HA 0.620 4.940 4.320 -0.000 0.000 0.280 184 A C 1.953 179.418 177.584 -0.198 0.000 1.331 184 A CA 1.250 53.181 52.037 -0.177 0.000 0.935 184 A CB -0.103 18.812 19.000 -0.142 0.000 1.082 184 A HN 1.559 nan 8.150 nan 0.000 0.525 185 V N 0.821 120.710 119.914 -0.041 0.000 2.407 185 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 185 V C 2.426 178.516 176.094 -0.007 0.000 1.055 185 V CA 2.096 64.393 62.300 -0.006 0.000 1.049 185 V CB -1.131 30.719 31.823 0.045 0.000 0.662 185 V HN 0.925 nan 8.190 nan 0.000 0.455 186 H N 0.598 119.644 119.070 -0.040 0.000 2.563 186 H HA 0.284 4.840 4.556 -0.000 0.000 0.272 186 H C 1.020 176.329 175.328 -0.032 0.000 1.005 186 H CA 0.994 57.018 56.048 -0.040 0.000 1.171 186 H CB -0.108 29.628 29.762 -0.043 0.000 1.351 186 H HN 0.460 nan 8.280 nan 0.000 0.602 187 A N 0.519 123.175 122.820 -0.272 0.000 3.045 187 A HA 0.368 4.688 4.320 -0.000 0.000 0.244 187 A C -0.106 177.380 177.584 -0.163 0.000 0.917 187 A CA -0.266 51.655 52.037 -0.194 0.000 1.075 187 A CB 0.245 19.103 19.000 -0.236 0.000 1.202 187 A HN 0.256 nan 8.150 nan 0.000 0.486 188 S N -0.916 114.704 115.700 -0.133 0.000 2.568 188 S HA 0.429 4.899 4.470 -0.000 0.000 0.302 188 S C 0.496 175.011 174.600 -0.142 0.000 1.082 188 S CA -0.313 57.805 58.200 -0.135 0.000 1.009 188 S CB 1.139 64.270 63.200 -0.116 0.000 1.069 188 S HN 0.396 nan 8.310 nan 0.000 0.500 189 D N 1.774 122.060 120.400 -0.191 0.000 2.149 189 D HA 0.074 4.713 4.640 -0.000 0.000 0.198 189 D C 0.006 176.185 176.300 -0.203 0.000 0.990 189 D CA 1.415 55.266 54.000 -0.249 0.000 0.839 189 D CB 0.015 40.578 40.800 -0.394 0.000 0.948 189 D HN 0.436 nan 8.370 nan 0.000 0.460 190 I N -0.075 120.396 120.570 -0.164 0.000 2.512 190 I HA 0.510 4.680 4.170 -0.000 0.000 0.287 190 I C -1.199 174.869 176.117 -0.082 0.000 1.069 190 I CA -0.895 60.342 61.300 -0.104 0.000 1.056 190 I CB 2.226 40.163 38.000 -0.104 0.000 1.229 190 I HN -0.139 nan 8.210 nan 0.000 0.429 191 A N 7.343 130.129 122.820 -0.057 0.000 2.371 191 A HA 0.863 5.183 4.320 -0.000 0.000 0.311 191 A C -0.943 176.611 177.584 -0.051 0.000 1.068 191 A CA -0.449 51.557 52.037 -0.052 0.000 0.744 191 A CB 1.158 20.133 19.000 -0.041 0.000 1.239 191 A HN 0.654 nan 8.150 nan 0.000 0.435 192 I N 2.543 123.074 120.570 -0.066 0.000 2.355 192 I HA 0.425 4.595 4.170 -0.000 0.000 0.288 192 I C -0.845 175.223 176.117 -0.082 0.000 0.999 192 I CA -0.672 60.577 61.300 -0.085 0.000 1.163 192 I CB 1.793 39.717 38.000 -0.127 0.000 1.316 192 I HN 0.316 nan 8.210 nan 0.000 0.454 193 V N 5.091 124.964 119.914 -0.068 0.000 2.444 193 V HA 0.496 4.616 4.120 -0.000 0.000 0.294 193 V C 0.673 176.734 176.094 -0.055 0.000 1.022 193 V CA -0.827 61.441 62.300 -0.054 0.000 0.850 193 V CB 1.526 33.329 31.823 -0.032 0.000 0.992 193 V HN 0.858 nan 8.190 nan 0.000 0.426 194 G N 5.069 113.830 108.800 -0.066 0.000 2.365 194 G HA2 0.513 4.473 3.960 -0.000 0.000 0.249 194 G HA3 0.513 4.473 3.960 -0.000 0.000 0.249 194 G C -0.393 174.479 174.900 -0.046 0.000 1.288 194 G CA 0.011 45.072 45.100 -0.064 0.000 0.887 194 G HN 0.958 nan 8.290 nan 0.000 0.524 195 I N -0.534 120.016 120.570 -0.033 0.000 2.828 195 I HA 0.570 4.740 4.170 -0.000 0.000 0.302 195 I C -0.620 175.452 176.117 -0.075 0.000 1.101 195 I CA -1.321 59.984 61.300 0.008 0.000 1.031 195 I CB 2.352 40.420 38.000 0.113 0.000 1.231 195 I HN 0.388 nan 8.210 nan 0.000 0.427 196 H N 3.153 122.312 119.070 0.149 0.000 2.544 196 H HA 0.543 5.099 4.556 -0.000 0.000 0.342 196 H C -0.393 174.940 175.328 0.009 0.000 1.185 196 H CA -0.732 55.371 56.048 0.092 0.000 1.264 196 H CB 2.176 31.969 29.762 0.050 0.000 1.607 196 H HN 0.576 nan 8.280 nan 0.000 0.550 197 R N 0.114 120.525 120.500 -0.149 0.000 2.549 197 R HA 0.120 4.460 4.340 -0.000 0.000 0.344 197 R C -0.264 175.325 176.300 -1.185 0.000 0.979 197 R CA 0.001 55.671 56.100 -0.716 0.000 1.140 197 R CB 0.775 30.737 30.300 -0.563 0.000 1.377 197 R HN 0.580 nan 8.270 nan 0.000 0.541 198 T N -0.426 113.750 114.554 -0.631 0.000 2.863 198 T HA 0.492 4.842 4.350 -0.000 0.000 0.285 198 T C -2.779 171.885 174.700 -0.059 0.000 1.009 198 T CA -2.378 59.497 62.100 -0.376 0.000 0.989 198 T CB 2.772 71.529 68.868 -0.186 0.000 1.004 198 T HN -0.209 nan 8.240 nan 0.000 0.455 199 P HA 0.345 nan 4.420 nan 0.000 0.276 199 P C -2.662 174.631 177.300 -0.010 0.000 1.252 199 P CA -1.793 61.391 63.100 0.140 0.000 0.802 199 P CB -0.415 31.365 31.700 0.132 0.000 1.035 200 P HA 0.227 nan 4.420 nan 0.000 0.271 200 P C -0.244 177.030 177.300 -0.042 0.000 1.216 200 P CA 0.292 63.342 63.100 -0.084 0.000 0.771 200 P CB 0.477 32.133 31.700 -0.072 0.000 0.864 201 I N 5.267 125.810 120.570 -0.045 0.000 2.291 201 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 201 I C -1.986 174.128 176.117 -0.005 0.000 1.050 201 I CA -2.419 58.869 61.300 -0.019 0.000 1.245 201 I CB 0.829 38.819 38.000 -0.017 0.000 1.405 201 I HN 0.088 nan 8.210 nan 0.000 0.478 202 P HA -0.017 nan 4.420 nan 0.000 0.265 202 P C -0.520 176.793 177.300 0.022 0.000 1.193 202 P CA -0.087 63.022 63.100 0.016 0.000 0.765 202 P CB 0.405 32.112 31.700 0.011 0.000 0.823 203 N N 3.122 121.844 118.700 0.035 0.000 2.527 203 N HA 0.039 4.779 4.740 -0.000 0.000 0.236 203 N C 0.175 175.702 175.510 0.030 0.000 0.999 203 N CA -0.127 52.944 53.050 0.036 0.000 0.935 203 N CB 0.400 38.919 38.487 0.052 0.000 1.132 203 N HN 0.196 nan 8.380 nan 0.000 0.511 204 D N 2.268 122.681 120.400 0.021 0.000 2.149 204 D HA -0.198 4.442 4.640 -0.000 0.000 0.198 204 D C 1.265 177.575 176.300 0.016 0.000 0.990 204 D CA 1.232 55.242 54.000 0.016 0.000 0.839 204 D CB 0.365 41.172 40.800 0.012 0.000 0.948 204 D HN 0.732 nan 8.370 nan 0.000 0.460 205 E N 0.550 120.761 120.200 0.018 0.000 2.031 205 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 205 E C 2.026 178.638 176.600 0.019 0.000 0.994 205 E CA 1.099 57.509 56.400 0.017 0.000 0.800 205 E CB -0.017 29.693 29.700 0.017 0.000 0.752 205 E HN 0.150 nan 8.360 nan 0.000 0.447 206 A N 0.715 123.551 122.820 0.027 0.000 1.972 206 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 206 A C 2.119 179.717 177.584 0.024 0.000 1.169 206 A CA 1.181 53.236 52.037 0.030 0.000 0.635 206 A CB -0.560 18.469 19.000 0.048 0.000 0.810 206 A HN 0.349 nan 8.150 nan 0.000 0.446 207 I N -1.099 119.485 120.570 0.023 0.000 2.286 207 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 207 I C 2.702 178.825 176.117 0.010 0.000 1.104 207 I CA 1.115 62.425 61.300 0.017 0.000 1.397 207 I CB -0.288 37.722 38.000 0.017 0.000 1.072 207 I HN 0.260 nan 8.210 nan 0.000 0.417 208 R N 0.556 121.062 120.500 0.010 0.000 2.096 208 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 208 R C 2.266 178.569 176.300 0.005 0.000 1.127 208 R CA 1.281 57.385 56.100 0.007 0.000 0.968 208 R CB -0.177 30.127 30.300 0.007 0.000 0.861 208 R HN 0.292 nan 8.270 nan 0.000 0.440 209 K N -0.289 120.115 120.400 0.007 0.000 2.166 209 K HA -0.033 4.287 4.320 -0.000 0.000 0.201 209 K C 1.524 178.125 176.600 0.002 0.000 1.052 209 K CA 1.535 57.825 56.287 0.005 0.000 0.969 209 K CB 0.450 32.954 32.500 0.007 0.000 0.761 209 K HN 0.223 nan 8.250 nan 0.000 0.459 210 T N -2.827 111.727 114.554 0.002 0.000 2.975 210 T HA 0.259 4.608 4.350 -0.000 0.000 0.261 210 T C 0.429 175.123 174.700 -0.009 0.000 0.984 210 T CA -0.579 61.518 62.100 -0.005 0.000 0.911 210 T CB -0.118 68.747 68.868 -0.006 0.000 1.127 210 T HN 0.010 nan 8.240 nan 0.000 0.514 211 c N 2.367 120.964 118.600 -0.004 0.000 2.411 211 c HA 0.680 5.249 4.570 -0.000 0.000 0.330 211 c C 0.166 174.253 174.090 -0.004 0.000 1.224 211 c CA -1.026 55.299 56.329 -0.007 0.000 1.770 211 c CB 1.303 43.812 42.510 -0.002 0.000 2.297 211 c HN 0.387 nan 8.230 nan 0.000 0.507 212 E N 2.089 122.285 120.200 -0.006 0.000 1.993 212 E HA 0.245 4.594 4.350 -0.000 0.000 0.271 212 E C 0.815 177.413 176.600 -0.003 0.000 1.008 212 E CA -0.020 56.377 56.400 -0.004 0.000 0.814 212 E CB 0.422 30.119 29.700 -0.005 0.000 1.098 212 E HN 0.623 nan 8.360 nan 0.000 0.407 213 I N 4.978 125.546 120.570 -0.002 0.000 2.113 213 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 213 I C -0.764 175.351 176.117 -0.003 0.000 1.064 213 I CA 1.214 62.513 61.300 -0.002 0.000 1.320 213 I CB -1.257 36.742 38.000 -0.001 0.000 1.028 213 I HN 0.366 nan 8.210 nan 0.000 0.406 214 P HA -0.136 nan 4.420 nan 0.000 0.218 214 P C 1.760 179.057 177.300 -0.004 0.000 1.149 214 P CA 1.831 64.928 63.100 -0.004 0.000 0.817 214 P CB -0.113 31.585 31.700 -0.003 0.000 0.785 215 S N -2.253 113.445 115.700 -0.003 0.000 2.414 215 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 215 S C 1.826 176.424 174.600 -0.003 0.000 1.022 215 S CA 1.467 59.665 58.200 -0.003 0.000 0.958 215 S CB -1.775 61.423 63.200 -0.003 0.000 0.797 215 S HN 0.094 nan 8.310 nan 0.000 0.493 216 T N 2.665 117.217 114.554 -0.004 0.000 2.701 216 T HA 0.003 4.353 4.350 -0.000 0.000 0.263 216 T C 1.951 176.648 174.700 -0.004 0.000 1.040 216 T CA 1.346 63.444 62.100 -0.003 0.000 1.147 216 T CB -0.686 68.181 68.868 -0.001 0.000 0.865 216 T HN 0.255 nan 8.240 nan 0.000 0.426 217 V N 2.019 121.930 119.914 -0.005 0.000 2.282 217 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 217 V C 2.886 178.973 176.094 -0.011 0.000 1.057 217 V CA 1.858 64.153 62.300 -0.009 0.000 1.032 217 V CB -1.192 30.626 31.823 -0.009 0.000 0.645 217 V HN 0.567 nan 8.190 nan 0.000 0.447 218 A N -0.545 122.269 122.820 -0.009 0.000 2.121 218 A HA 0.087 4.406 4.320 -0.000 0.000 0.218 218 A C 2.233 179.811 177.584 -0.010 0.000 1.154 218 A CA 1.554 53.585 52.037 -0.011 0.000 0.679 218 A CB -0.457 18.539 19.000 -0.008 0.000 0.795 218 A HN 0.589 nan 8.150 nan 0.000 0.458 219 A N -1.537 121.279 122.820 -0.007 0.000 2.123 219 A HA 0.129 4.448 4.320 -0.000 0.000 0.214 219 A C 1.229 178.811 177.584 -0.002 0.000 1.152 219 A CA 0.591 52.627 52.037 -0.002 0.000 0.728 219 A CB -0.917 18.084 19.000 0.002 0.000 0.814 219 A HN 0.622 nan 8.150 nan 0.000 0.464 220 C N 1.489 120.783 119.300 -0.010 0.000 2.627 220 C HA 0.426 4.885 4.460 -0.000 0.000 0.404 220 C C -0.879 174.095 174.990 -0.028 0.000 1.340 220 C CA -1.348 57.661 59.018 -0.015 0.000 1.758 220 C CB 0.119 27.845 27.740 -0.023 0.000 2.501 220 C HN 0.414 nan 8.230 nan 0.000 0.588 221 P HA -0.030 nan 4.420 nan 0.000 0.223 221 P C 1.294 178.514 177.300 -0.133 0.000 1.151 221 P CA 1.501 64.564 63.100 -0.062 0.000 0.787 221 P CB 0.028 31.741 31.700 0.023 0.000 0.788 222 T N -6.003 108.493 114.554 -0.098 0.000 3.069 222 T HA 0.344 4.694 4.350 -0.000 0.000 0.252 222 T C 1.448 176.096 174.700 -0.086 0.000 1.053 222 T CA 0.328 62.360 62.100 -0.113 0.000 0.964 222 T CB -0.722 68.085 68.868 -0.101 0.000 1.005 222 T HN 0.168 nan 8.240 nan 0.000 0.532 223 G N 1.291 110.050 108.800 -0.068 0.000 2.249 223 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.273 223 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.273 223 G C 0.916 175.789 174.900 -0.045 0.000 1.036 223 G CA 0.083 45.152 45.100 -0.052 0.000 0.824 223 G HN 1.087 nan 8.290 nan 0.000 0.504 224 A N -1.093 121.699 122.820 -0.047 0.000 2.168 224 A HA 0.544 4.864 4.320 -0.000 0.000 0.215 224 A C 1.237 178.803 177.584 -0.029 0.000 1.152 224 A CA 0.758 52.770 52.037 -0.042 0.000 0.716 224 A CB 0.114 19.084 19.000 -0.051 0.000 0.794 224 A HN 0.685 nan 8.150 nan 0.000 0.465 225 L N -0.133 121.075 121.223 -0.026 0.000 2.325 225 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 225 L C -0.307 176.553 176.870 -0.016 0.000 1.023 225 L CA -0.462 54.367 54.840 -0.018 0.000 0.811 225 L CB 1.775 43.825 42.059 -0.014 0.000 1.249 225 L HN 0.091 nan 8.230 nan 0.000 0.431 226 K N 3.208 123.600 120.400 -0.012 0.000 2.498 226 K HA 0.438 4.758 4.320 -0.000 0.000 0.254 226 K C -2.668 173.927 176.600 -0.007 0.000 0.933 226 K CA -1.731 54.549 56.287 -0.011 0.000 0.806 226 K CB 2.667 35.160 32.500 -0.012 0.000 1.301 226 K HN 0.240 nan 8.250 nan 0.000 0.432 227 P HA -0.051 nan 4.420 nan 0.000 0.267 227 P C -1.020 176.278 177.300 -0.004 0.000 1.205 227 P CA 0.098 63.195 63.100 -0.004 0.000 0.765 227 P CB 0.551 32.248 31.700 -0.004 0.000 0.828 228 D N 3.972 124.371 120.400 -0.002 0.000 2.317 228 D HA 0.125 4.765 4.640 -0.000 0.000 0.234 228 D C 1.027 177.327 176.300 -0.001 0.000 1.112 228 D CA -0.335 53.664 54.000 -0.002 0.000 0.840 228 D CB 0.804 41.604 40.800 -0.001 0.000 1.078 228 D HN 0.049 nan 8.370 nan 0.000 0.486 229 M N 2.894 122.493 119.600 -0.002 0.000 2.115 229 M HA -0.031 4.448 4.480 -0.000 0.000 0.261 229 M C 1.502 177.801 176.300 -0.001 0.000 1.079 229 M CA 1.107 56.406 55.300 -0.002 0.000 1.143 229 M CB -0.639 31.960 32.600 -0.002 0.000 1.332 229 M HN 0.324 nan 8.290 nan 0.000 0.421 230 K N 0.670 121.070 120.400 -0.001 0.000 2.546 230 K HA 0.024 4.344 4.320 -0.000 0.000 0.198 230 K C 0.393 176.993 176.600 0.000 0.000 1.028 230 K CA 0.276 56.563 56.287 -0.001 0.000 1.150 230 K CB -0.006 32.493 32.500 -0.001 0.000 0.876 230 K HN 0.320 nan 8.250 nan 0.000 0.508 231 N N 0.102 118.802 118.700 0.001 0.000 2.082 231 N HA 0.032 4.772 4.740 -0.000 0.000 0.228 231 N C -0.742 174.769 175.510 0.002 0.000 1.341 231 N CA -0.031 53.020 53.050 0.002 0.000 0.873 231 N CB 0.783 39.271 38.487 0.002 0.000 1.137 231 N HN -0.003 nan 8.380 nan 0.000 0.505 232 K N 0.836 121.237 120.400 0.002 0.000 3.148 232 K HA -0.179 4.141 4.320 -0.000 0.000 0.267 232 K C -0.133 176.469 176.600 0.003 0.000 0.996 232 K CA 0.885 57.173 56.287 0.002 0.000 0.737 232 K CB -1.416 31.085 32.500 0.002 0.000 1.308 232 K HN 0.270 nan 8.250 nan 0.000 0.470 233 T N -1.040 113.515 114.554 0.003 0.000 2.618 233 T HA 0.710 5.060 4.350 -0.000 0.000 0.293 233 T C -1.176 173.526 174.700 0.003 0.000 1.093 233 T CA -0.834 61.269 62.100 0.004 0.000 1.061 233 T CB 1.323 70.194 68.868 0.006 0.000 1.498 233 T HN 0.192 nan 8.240 nan 0.000 0.494 234 I N 1.845 122.418 120.570 0.004 0.000 2.441 234 I HA 0.492 4.662 4.170 -0.000 0.000 0.295 234 I C -0.104 176.014 176.117 0.001 0.000 0.994 234 I CA -0.859 60.443 61.300 0.002 0.000 1.144 234 I CB 1.895 39.898 38.000 0.004 0.000 1.314 234 I HN 0.388 nan 8.210 nan 0.000 0.445 235 K N 4.350 124.749 120.400 -0.002 0.000 2.164 235 K HA 0.617 4.937 4.320 -0.000 0.000 0.258 235 K C -1.188 175.409 176.600 -0.006 0.000 0.951 235 K CA -0.681 55.604 56.287 -0.003 0.000 0.844 235 K CB 2.783 35.281 32.500 -0.005 0.000 1.099 235 K HN 0.330 nan 8.250 nan 0.000 0.435 236 V N 2.796 122.707 119.914 -0.006 0.000 2.448 236 V HA 0.182 4.301 4.120 -0.000 0.000 0.295 236 V C -1.307 174.782 176.094 -0.008 0.000 1.025 236 V CA -0.635 61.660 62.300 -0.008 0.000 0.859 236 V CB 1.629 33.449 31.823 -0.006 0.000 0.988 236 V HN 0.721 nan 8.190 nan 0.000 0.431 237 D N 4.836 125.228 120.400 -0.013 0.000 2.380 237 D HA 0.180 4.819 4.640 -0.000 0.000 0.230 237 D C 1.146 177.439 176.300 -0.013 0.000 1.154 237 D CA 0.220 54.211 54.000 -0.014 0.000 0.859 237 D CB 1.666 42.454 40.800 -0.020 0.000 1.045 237 D HN 0.479 nan 8.370 nan 0.000 0.495 238 V N 1.963 121.878 119.914 0.001 0.000 2.490 238 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 238 V C 1.683 177.786 176.094 0.014 0.000 1.061 238 V CA 1.297 63.609 62.300 0.020 0.000 1.064 238 V CB -0.680 31.164 31.823 0.034 0.000 0.670 238 V HN 0.465 nan 8.190 nan 0.000 0.461 239 E N 0.509 120.708 120.200 -0.002 0.000 2.265 239 E HA -0.162 4.187 4.350 -0.000 0.000 0.196 239 E C 2.055 178.631 176.600 -0.039 0.000 0.996 239 E CA 1.280 57.673 56.400 -0.012 0.000 0.832 239 E CB -0.104 29.588 29.700 -0.014 0.000 0.756 239 E HN 0.676 nan 8.360 nan 0.000 0.491 240 K N -0.211 120.157 120.400 -0.052 0.000 2.352 240 K HA 0.078 4.398 4.320 -0.000 0.000 0.194 240 K C 0.628 177.156 176.600 -0.120 0.000 1.038 240 K CA -0.185 56.056 56.287 -0.077 0.000 1.023 240 K CB 0.490 32.952 32.500 -0.063 0.000 0.840 240 K HN 0.021 nan 8.250 nan 0.000 0.519 241 C N 2.326 121.546 119.300 -0.133 0.000 2.499 241 C HA 0.242 4.701 4.460 -0.000 0.000 0.386 241 C C 0.928 175.577 174.990 -0.569 0.000 1.293 241 C CA -0.589 58.299 59.018 -0.217 0.000 1.884 241 C CB -0.498 27.183 27.740 -0.097 0.000 2.509 241 C HN 0.397 nan 8.230 nan 0.000 0.566 242 M N 5.427 124.637 119.600 -0.650 0.000 2.685 242 M HA 0.418 4.898 4.480 -0.000 0.000 0.355 242 M C -0.034 175.766 176.300 -0.834 0.000 1.197 242 M CA -0.586 54.053 55.300 -1.102 0.000 0.947 242 M CB -1.048 31.296 32.600 -0.427 0.000 1.346 242 M HN 0.650 nan 8.290 nan 0.000 0.516 243 Y N -2.335 117.972 120.300 0.011 0.000 4.177 243 Y HA -0.352 4.198 4.550 -0.000 0.000 0.227 243 Y C 1.747 177.673 175.900 0.044 0.000 1.154 243 Y CA 0.028 58.130 58.100 0.003 0.000 1.887 243 Y CB -3.052 35.429 38.460 0.036 0.000 1.594 243 Y HN 0.774 nan 8.280 nan 0.000 0.668 244 C N -1.152 118.187 119.300 0.065 0.000 2.419 244 C HA 0.342 4.802 4.460 -0.000 0.000 0.281 244 C C 2.591 177.638 174.990 0.096 0.000 1.336 244 C CA 0.623 59.690 59.018 0.083 0.000 1.770 244 C CB -0.747 27.019 27.740 0.044 0.000 1.929 244 C HN 1.915 nan 8.230 nan 0.000 0.509 245 G N 1.152 109.961 108.800 0.015 0.000 2.179 245 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.260 245 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.260 245 G C 0.652 175.568 174.900 0.027 0.000 0.977 245 G CA 0.782 45.852 45.100 -0.050 0.000 0.641 245 G HN 0.574 nan 8.290 nan 0.000 0.533 246 N N 0.320 119.039 118.700 0.032 0.000 2.223 246 N HA -0.112 4.627 4.740 -0.000 0.000 0.185 246 N C 2.580 178.108 175.510 0.030 0.000 1.016 246 N CA 2.487 55.557 53.050 0.033 0.000 0.863 246 N CB -0.649 37.854 38.487 0.027 0.000 0.983 246 N HN 1.013 nan 8.380 nan 0.000 0.429 247 C N -1.261 118.055 119.300 0.026 0.000 2.435 247 C HA 0.013 4.473 4.460 -0.000 0.000 0.279 247 C C 2.475 177.498 174.990 0.057 0.000 1.321 247 C CA 0.013 59.047 59.018 0.027 0.000 1.752 247 C CB -1.865 25.884 27.740 0.016 0.000 1.959 247 C HN 0.423 nan 8.230 nan 0.000 0.500 248 Y N 2.630 122.891 120.300 -0.065 0.000 2.263 248 Y HA -0.023 4.527 4.550 -0.000 0.000 0.292 248 Y C 2.613 178.528 175.900 0.024 0.000 1.130 248 Y CA 2.006 60.077 58.100 -0.047 0.000 1.179 248 Y CB -0.833 37.539 38.460 -0.147 0.000 0.998 248 Y HN 0.308 nan 8.280 nan 0.000 0.532 249 T N 0.728 115.278 114.554 -0.006 0.000 2.699 249 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 249 T C 1.838 176.517 174.700 -0.035 0.000 1.036 249 T CA 1.910 63.994 62.100 -0.028 0.000 1.147 249 T CB -0.205 68.674 68.868 0.018 0.000 0.862 249 T HN 0.255 nan 8.240 nan 0.000 0.446 250 M N -0.165 119.417 119.600 -0.030 0.000 2.254 250 M HA 0.157 4.637 4.480 -0.000 0.000 0.265 250 M C 1.224 177.493 176.300 -0.052 0.000 1.066 250 M CA 0.458 55.742 55.300 -0.026 0.000 1.123 250 M CB -0.914 31.680 32.600 -0.010 0.000 1.388 250 M HN 0.331 nan 8.290 nan 0.000 0.425 251 c N 2.512 121.060 118.600 -0.087 0.000 2.620 251 c HA 0.425 4.995 4.570 -0.000 0.000 0.356 251 c C -1.579 172.439 174.090 -0.122 0.000 1.082 251 c CA -1.274 55.012 56.329 -0.071 0.000 1.293 251 c CB 1.278 43.780 42.510 -0.014 0.000 1.836 251 c HN 0.185 nan 8.230 nan 0.000 0.453 252 P HA 0.009 nan 4.420 nan 0.000 0.223 252 P C 1.258 178.641 177.300 0.138 0.000 1.144 252 P CA 1.622 64.657 63.100 -0.109 0.000 0.783 252 P CB -0.001 31.675 31.700 -0.040 0.000 0.771 253 G N -0.959 107.897 108.800 0.093 0.000 3.124 253 G HA2 0.035 3.995 3.960 -0.000 0.000 0.212 253 G HA3 0.035 3.995 3.960 -0.000 0.000 0.212 253 G C 0.819 175.799 174.900 0.133 0.000 1.181 253 G CA 0.065 45.231 45.100 0.111 0.000 0.803 253 G HN 0.122 nan 8.290 nan 0.000 0.529 254 M N 1.304 121.041 119.600 0.228 0.000 3.075 254 M HA 0.253 4.733 4.480 -0.000 0.000 0.340 254 M C -2.808 173.582 176.300 0.149 0.000 1.329 254 M CA -2.180 53.224 55.300 0.175 0.000 0.778 254 M CB 0.984 33.657 32.600 0.122 0.000 1.389 254 M HN -0.077 nan 8.290 nan 0.000 0.499 255 P HA 0.228 nan 4.420 nan 0.000 0.275 255 P C 0.301 177.308 177.300 -0.487 0.000 1.228 255 P CA -0.091 62.698 63.100 -0.519 0.000 0.786 255 P CB 0.916 32.492 31.700 -0.206 0.000 0.927 256 L N -1.744 118.959 121.223 -0.866 0.000 3.298 256 L HA 0.457 4.797 4.340 -0.000 0.000 0.296 256 L C -0.304 176.279 176.870 -0.478 0.000 1.237 256 L CA -0.570 53.925 54.840 -0.576 0.000 1.038 256 L CB -0.326 41.409 42.059 -0.541 0.000 1.423 256 L HN -0.121 nan 8.230 nan 0.000 0.605 257 F N 2.175 122.023 119.950 -0.169 0.000 2.541 257 F HA 0.327 4.854 4.527 -0.000 0.000 0.378 257 F C 0.586 176.394 175.800 0.013 0.000 1.068 257 F CA 0.030 58.037 58.000 0.011 0.000 1.199 257 F CB 0.095 39.083 39.000 -0.020 0.000 1.091 257 F HN 0.084 nan 8.300 nan 0.000 0.555 258 D N 5.757 126.292 120.400 0.225 0.000 2.469 258 D HA 0.320 4.960 4.640 -0.000 0.000 0.251 258 D C -2.065 174.327 176.300 0.153 0.000 1.173 258 D CA -2.567 51.507 54.000 0.124 0.000 0.882 258 D CB 1.889 42.711 40.800 0.036 0.000 1.129 258 D HN 0.059 nan 8.370 nan 0.000 0.549 259 P HA -0.140 nan 4.420 nan 0.000 0.217 259 P C 0.833 178.216 177.300 0.139 0.000 1.148 259 P CA 1.001 64.168 63.100 0.112 0.000 0.828 259 P CB 0.473 32.190 31.700 0.028 0.000 0.783 260 E N -1.519 118.743 120.200 0.104 0.000 2.230 260 E HA -0.000 4.350 4.350 -0.000 0.000 0.192 260 E C 1.255 177.947 176.600 0.154 0.000 0.987 260 E CA 0.760 57.229 56.400 0.114 0.000 0.841 260 E CB -0.510 29.219 29.700 0.048 0.000 0.783 260 E HN 0.389 nan 8.360 nan 0.000 0.481 261 N N 0.685 119.441 118.700 0.092 0.000 2.210 261 N HA 0.003 4.743 4.740 -0.000 0.000 0.203 261 N C -0.293 175.282 175.510 0.109 0.000 1.175 261 N CA -0.046 52.973 53.050 -0.053 0.000 0.894 261 N CB 0.787 39.132 38.487 -0.237 0.000 1.041 261 N HN 0.041 nan 8.380 nan 0.000 0.506 262 D N 0.624 121.177 120.400 0.254 0.000 2.400 262 D HA 0.430 5.069 4.640 -0.000 0.000 0.238 262 D C 1.054 177.677 176.300 0.539 0.000 1.157 262 D CA 0.825 55.014 54.000 0.315 0.000 0.889 262 D CB 1.140 42.111 40.800 0.285 0.000 1.199 262 D HN 0.250 nan 8.370 nan 0.000 0.436 263 G N -1.319 107.730 108.800 0.414 0.000 2.356 263 G HA2 0.573 4.533 3.960 -0.000 0.000 0.281 263 G HA3 0.573 4.533 3.960 -0.000 0.000 0.281 263 G C -1.927 172.993 174.900 0.034 0.000 1.246 263 G CA -0.075 45.140 45.100 0.192 0.000 0.889 263 G HN 0.609 nan 8.290 nan 0.000 0.486 264 A N -0.990 121.734 122.820 -0.160 0.000 2.365 264 A HA 0.976 5.296 4.320 -0.000 0.000 0.318 264 A C 0.202 177.724 177.584 -0.103 0.000 1.091 264 A CA 0.396 52.367 52.037 -0.110 0.000 0.763 264 A CB 1.322 20.235 19.000 -0.145 0.000 1.248 264 A HN 2.310 nan 8.150 nan 0.000 0.442 265 A N 1.606 124.404 122.820 -0.035 0.000 2.304 265 A HA 0.727 5.047 4.320 -0.000 0.000 0.301 265 A C -0.427 177.125 177.584 -0.054 0.000 1.132 265 A CA -0.339 51.680 52.037 -0.030 0.000 0.819 265 A CB 0.143 19.144 19.000 0.002 0.000 1.094 265 A HN 0.740 nan 8.150 nan 0.000 0.492 266 I N 2.073 122.612 120.570 -0.051 0.000 2.362 266 I HA 0.343 4.512 4.170 -0.000 0.000 0.289 266 I C -0.044 176.071 176.117 -0.004 0.000 0.994 266 I CA 0.191 61.472 61.300 -0.032 0.000 1.158 266 I CB 1.517 39.504 38.000 -0.023 0.000 1.315 266 I HN 0.634 nan 8.210 nan 0.000 0.451 267 M N 5.740 125.336 119.600 -0.006 0.000 2.705 267 M HA 0.728 5.207 4.480 -0.000 0.000 0.311 267 M C -0.930 175.374 176.300 0.007 0.000 1.214 267 M CA -0.985 54.315 55.300 0.001 0.000 0.920 267 M CB 2.782 35.374 32.600 -0.014 0.000 1.687 267 M HN 0.302 nan 8.290 nan 0.000 0.481 268 V N -0.175 119.748 119.914 0.015 0.000 3.120 268 V HA 0.715 4.835 4.120 -0.000 0.000 0.303 268 V C 0.164 176.256 176.094 -0.003 0.000 1.238 268 V CA 0.497 62.803 62.300 0.010 0.000 1.008 268 V CB 2.262 34.140 31.823 0.092 0.000 1.064 268 V HN 1.017 nan 8.190 nan 0.000 0.434 269 G N 3.112 111.867 108.800 -0.074 0.000 2.147 269 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.244 269 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.244 269 G C 0.483 175.346 174.900 -0.062 0.000 1.005 269 G CA 0.378 45.429 45.100 -0.082 0.000 0.713 269 G HN 1.624 nan 8.290 nan 0.000 0.515 270 G N -0.728 108.025 108.800 -0.079 0.000 2.572 270 G HA2 0.583 4.543 3.960 -0.000 0.000 0.261 270 G HA3 0.583 4.543 3.960 -0.000 0.000 0.261 270 G C -0.147 174.687 174.900 -0.109 0.000 1.197 270 G CA 0.340 45.392 45.100 -0.079 0.000 0.870 270 G HN 0.753 nan 8.290 nan 0.000 0.548 271 K N 0.783 121.126 120.400 -0.094 0.000 2.557 271 K HA 0.313 4.633 4.320 -0.000 0.000 0.257 271 K C -0.128 176.423 176.600 -0.082 0.000 0.933 271 K CA -0.751 55.475 56.287 -0.102 0.000 0.820 271 K CB 1.509 33.954 32.500 -0.091 0.000 1.330 271 K HN 0.326 nan 8.250 nan 0.000 0.432 272 L N 1.310 122.481 121.223 -0.086 0.000 2.362 272 L HA 0.124 4.464 4.340 -0.000 0.000 0.204 272 L C 0.998 177.843 176.870 -0.042 0.000 1.060 272 L CA 0.079 54.882 54.840 -0.063 0.000 0.827 272 L CB 0.188 42.205 42.059 -0.069 0.000 1.027 272 L HN 0.727 nan 8.230 nan 0.000 0.474 273 S N -0.278 115.393 115.700 -0.048 0.000 2.580 273 S HA 0.013 4.483 4.470 -0.000 0.000 0.266 273 S C 0.895 175.477 174.600 -0.031 0.000 1.354 273 S CA -0.358 57.824 58.200 -0.030 0.000 1.008 273 S CB 0.737 63.921 63.200 -0.025 0.000 0.898 273 S HN 0.142 nan 8.310 nan 0.000 0.555 274 E N 0.447 120.631 120.200 -0.027 0.000 2.340 274 E HA 0.205 4.555 4.350 -0.000 0.000 0.194 274 E C 0.979 177.557 176.600 -0.036 0.000 0.996 274 E CA 0.570 56.948 56.400 -0.036 0.000 0.869 274 E CB -0.593 29.076 29.700 -0.051 0.000 0.835 274 E HN 0.823 nan 8.360 nan 0.000 0.493 275 A N 1.774 124.577 122.820 -0.027 0.000 2.580 275 A HA -0.032 4.288 4.320 -0.000 0.000 0.244 275 A C 0.633 178.198 177.584 -0.032 0.000 1.045 275 A CA 0.766 52.787 52.037 -0.027 0.000 0.761 275 A CB -0.317 18.676 19.000 -0.012 0.000 0.962 275 A HN 0.372 nan 8.150 nan 0.000 0.512 276 R N -0.693 119.786 120.500 -0.034 0.000 3.702 276 R HA -0.287 4.053 4.340 -0.000 0.000 0.318 276 R C 0.458 176.744 176.300 -0.023 0.000 0.704 276 R CA 2.229 58.314 56.100 -0.026 0.000 1.693 276 R CB -1.255 29.034 30.300 -0.018 0.000 1.795 276 R HN 1.171 nan 8.270 nan 0.000 0.489 277 R N -0.383 120.101 120.500 -0.027 0.000 2.664 277 R HA 0.487 4.827 4.340 -0.000 0.000 0.266 277 R C -0.761 175.521 176.300 -0.030 0.000 1.046 277 R CA -1.005 55.079 56.100 -0.027 0.000 0.885 277 R CB 0.775 31.062 30.300 -0.022 0.000 1.254 277 R HN -0.049 nan 8.270 nan 0.000 0.465 278 M N 1.762 121.345 119.600 -0.028 0.000 2.252 278 M HA 0.166 4.645 4.480 -0.000 0.000 0.321 278 M C -1.827 174.458 176.300 -0.026 0.000 1.070 278 M CA -0.901 54.383 55.300 -0.025 0.000 1.143 278 M CB 0.061 32.649 32.600 -0.021 0.000 1.498 278 M HN 0.459 nan 8.290 nan 0.000 0.445 279 P HA -0.008 nan 4.420 nan 0.000 0.269 279 P C -1.138 176.153 177.300 -0.015 0.000 1.211 279 P CA 0.416 63.503 63.100 -0.020 0.000 0.781 279 P CB 0.470 32.168 31.700 -0.003 0.000 0.877 280 E N 1.068 121.257 120.200 -0.019 0.000 2.343 280 E HA 0.418 4.768 4.350 -0.000 0.000 0.278 280 E C -1.468 175.132 176.600 -0.001 0.000 0.910 280 E CA -0.567 55.829 56.400 -0.007 0.000 0.757 280 E CB 0.791 30.483 29.700 -0.014 0.000 1.218 280 E HN 0.184 nan 8.360 nan 0.000 0.435 281 L N 2.644 123.885 121.223 0.030 0.000 2.349 281 L HA 0.391 4.731 4.340 -0.000 0.000 0.275 281 L C 0.175 177.057 176.870 0.020 0.000 1.115 281 L CA -0.475 54.389 54.840 0.041 0.000 0.820 281 L CB 1.270 43.380 42.059 0.085 0.000 1.135 281 L HN 0.542 nan 8.230 nan 0.000 0.445 282 S N 1.877 117.581 115.700 0.007 0.000 2.576 282 S HA 0.210 4.680 4.470 -0.000 0.000 0.272 282 S C -0.295 174.303 174.600 -0.004 0.000 1.352 282 S CA -0.379 57.818 58.200 -0.004 0.000 1.021 282 S CB 0.650 63.840 63.200 -0.017 0.000 0.887 282 S HN 0.368 nan 8.310 nan 0.000 0.542 283 K N 1.000 121.393 120.400 -0.011 0.000 2.397 283 K HA 0.457 4.777 4.320 -0.000 0.000 0.253 283 K C -1.206 175.365 176.600 -0.049 0.000 0.932 283 K CA -0.630 55.622 56.287 -0.059 0.000 0.795 283 K CB 1.534 33.947 32.500 -0.146 0.000 1.159 283 K HN 0.309 nan 8.250 nan 0.000 0.424 284 V N 3.479 123.364 119.914 -0.048 0.000 2.540 284 V HA -0.024 4.096 4.120 -0.000 0.000 0.297 284 V C 1.068 177.180 176.094 0.030 0.000 1.024 284 V CA 0.192 62.483 62.300 -0.016 0.000 1.105 284 V CB 0.431 32.240 31.823 -0.023 0.000 0.938 284 V HN 0.774 nan 8.190 nan 0.000 0.482 285 V N 2.721 122.687 119.914 0.087 0.000 3.562 285 V HA 0.371 4.491 4.120 -0.000 0.000 0.270 285 V C 0.244 176.440 176.094 0.171 0.000 1.418 285 V CA 0.057 62.488 62.300 0.218 0.000 1.033 285 V CB 0.853 32.826 31.823 0.250 0.000 0.820 285 V HN 0.458 nan 8.190 nan 0.000 0.441 286 V N 2.072 122.009 119.914 0.038 0.000 2.409 286 V HA 0.447 4.567 4.120 -0.000 0.000 0.290 286 V C -1.752 174.298 176.094 -0.072 0.000 1.017 286 V CA -1.053 61.204 62.300 -0.071 0.000 0.841 286 V CB 1.623 33.320 31.823 -0.211 0.000 1.003 286 V HN 0.122 nan 8.190 nan 0.000 0.426 287 P HA -0.049 nan 4.420 nan 0.000 0.216 287 P C -0.301 177.033 177.300 0.057 0.000 1.153 287 P CA 1.107 64.174 63.100 -0.055 0.000 0.844 287 P CB 0.308 31.874 31.700 -0.224 0.000 0.787 288 W N -0.055 121.135 121.300 -0.183 0.000 3.439 288 W HA 0.454 5.114 4.660 -0.000 0.000 0.323 288 W C -1.953 174.498 176.519 -0.113 0.000 1.174 288 W CA -0.893 56.374 57.345 -0.129 0.000 1.224 288 W CB 1.348 30.733 29.460 -0.125 0.000 1.348 288 W HN -0.253 nan 8.180 nan 0.000 0.498 289 V N 3.916 123.268 119.914 -0.937 0.000 2.876 289 V HA 0.794 4.914 4.120 -0.000 0.000 0.312 289 V C -2.568 172.639 176.094 -1.479 0.000 1.085 289 V CA -2.737 58.971 62.300 -0.986 0.000 0.945 289 V CB 1.826 33.413 31.823 -0.392 0.000 1.017 289 V HN 0.450 nan 8.190 nan 0.000 0.428 290 P HA 0.208 nan 4.420 nan 0.000 0.274 290 P C -0.703 176.486 177.300 -0.184 0.000 1.237 290 P CA -0.280 62.392 63.100 -0.712 0.000 0.793 290 P CB 0.509 32.031 31.700 -0.297 0.000 0.977 291 N N 1.777 120.502 118.700 0.041 0.000 2.431 291 N HA 0.050 4.790 4.740 -0.000 0.000 0.265 291 N C -0.051 175.309 175.510 -0.250 0.000 1.184 291 N CA 0.450 53.567 53.050 0.113 0.000 0.943 291 N CB 0.057 38.758 38.487 0.356 0.000 1.080 291 N HN 0.394 nan 8.380 nan 0.000 0.477 292 E N 2.462 122.217 120.200 -0.742 0.000 3.786 292 E HA 0.193 4.543 4.350 -0.000 0.000 0.215 292 E C -2.316 173.652 176.600 -1.053 0.000 1.188 292 E CA -1.482 54.544 56.400 -0.623 0.000 1.248 292 E CB 1.022 30.535 29.700 -0.312 0.000 1.260 292 E HN 0.411 nan 8.360 nan 0.000 0.426 293 P HA 0.011 nan 4.420 nan 0.000 0.269 293 P C -1.922 175.087 177.300 -0.484 0.000 1.209 293 P CA -0.775 61.585 63.100 -1.233 0.000 0.776 293 P CB 0.652 31.986 31.700 -0.609 0.000 0.876 294 P HA 0.196 nan 4.420 nan 0.000 0.267 294 P C 0.827 178.205 177.300 0.129 0.000 1.289 294 P CA 0.412 63.445 63.100 -0.111 0.000 0.866 294 P CB 0.642 32.370 31.700 0.047 0.000 1.309 295 R N -1.849 118.669 120.500 0.029 0.000 2.373 295 R HA 0.113 4.453 4.340 -0.000 0.000 0.221 295 R C 0.242 176.730 176.300 0.312 0.000 0.893 295 R CA -0.162 56.057 56.100 0.199 0.000 1.049 295 R CB -0.230 30.116 30.300 0.077 0.000 1.119 295 R HN 0.194 nan 8.270 nan 0.000 0.535 296 W N 1.824 123.110 121.300 -0.022 0.000 6.486 296 W HA -0.123 4.536 4.660 -0.001 0.000 0.411 296 W C -1.602 174.894 176.519 -0.038 0.000 1.595 296 W CA 0.158 57.479 57.345 -0.041 0.000 1.075 296 W CB -1.197 28.224 29.460 -0.065 0.000 2.798 296 W HN 0.123 nan 8.180 nan 0.000 1.534 297 P HA -0.183 nan 4.420 nan 0.000 0.220 297 P C 1.518 178.849 177.300 0.051 0.000 1.148 297 P CA 1.996 65.132 63.100 0.060 0.000 0.803 297 P CB 0.076 31.786 31.700 0.017 0.000 0.782 298 T N 0.848 115.438 114.554 0.061 0.000 2.701 298 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 298 T C 1.880 176.686 174.700 0.177 0.000 1.040 298 T CA 0.822 62.978 62.100 0.093 0.000 1.147 298 T CB -0.991 67.918 68.868 0.068 0.000 0.865 298 T HN 0.045 nan 8.240 nan 0.000 0.426 299 L N 1.272 122.581 121.223 0.142 0.000 1.990 299 L HA -0.149 4.191 4.340 -0.000 0.000 0.213 299 L C 2.462 179.399 176.870 0.111 0.000 1.072 299 L CA 1.492 56.404 54.840 0.119 0.000 0.755 299 L CB -0.438 41.667 42.059 0.078 0.000 0.889 299 L HN 0.093 nan 8.230 nan 0.000 0.432 300 V N 0.159 120.126 119.914 0.090 0.000 2.407 300 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 300 V C 2.554 178.664 176.094 0.028 0.000 1.055 300 V CA 2.255 64.586 62.300 0.052 0.000 1.049 300 V CB -0.728 31.130 31.823 0.058 0.000 0.662 300 V HN 0.522 nan 8.190 nan 0.000 0.455 301 K N -0.664 119.730 120.400 -0.009 0.000 2.057 301 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 301 K C 2.142 178.652 176.600 -0.149 0.000 1.049 301 K CA 1.920 58.138 56.287 -0.115 0.000 0.931 301 K CB -0.369 31.995 32.500 -0.225 0.000 0.714 301 K HN 0.505 nan 8.250 nan 0.000 0.440 302 Y N 0.169 120.469 120.300 -0.001 0.000 2.220 302 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 302 Y C 2.264 178.162 175.900 -0.002 0.000 1.129 302 Y CA 0.955 59.055 58.100 -0.001 0.000 1.161 302 Y CB -0.114 38.343 38.460 -0.005 0.000 0.997 302 Y HN -0.144 nan 8.280 nan 0.000 0.522 303 V N 0.458 120.452 119.914 0.133 0.000 2.287 303 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 303 V C 2.338 178.452 176.094 0.034 0.000 1.053 303 V CA 2.218 64.555 62.300 0.061 0.000 1.027 303 V CB -0.540 31.294 31.823 0.020 0.000 0.646 303 V HN 0.330 nan 8.190 nan 0.000 0.447 304 K N -0.389 120.024 120.400 0.022 0.000 2.057 304 K HA -0.254 4.066 4.320 -0.000 0.000 0.206 304 K C 2.333 178.937 176.600 0.007 0.000 1.050 304 K CA 1.848 58.141 56.287 0.010 0.000 0.935 304 K CB -0.155 32.355 32.500 0.017 0.000 0.715 304 K HN 0.522 nan 8.250 nan 0.000 0.439 305 Q N 0.668 120.467 119.800 -0.001 0.000 2.061 305 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 305 Q C 2.015 178.029 176.000 0.024 0.000 0.984 305 Q CA 1.983 57.783 55.803 -0.006 0.000 0.846 305 Q CB -0.107 28.608 28.738 -0.038 0.000 0.902 305 Q HN 0.385 nan 8.270 nan 0.000 0.421 306 I N 0.315 120.920 120.570 0.058 0.000 2.179 306 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 306 I C 2.410 178.593 176.117 0.109 0.000 1.088 306 I CA 0.857 62.207 61.300 0.084 0.000 1.357 306 I CB -0.241 37.834 38.000 0.126 0.000 1.051 306 I HN 0.317 nan 8.210 nan 0.000 0.409 307 L N 0.693 121.958 121.223 0.069 0.000 2.017 307 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 307 L C 2.534 179.456 176.870 0.086 0.000 1.073 307 L CA 1.801 56.697 54.840 0.094 0.000 0.745 307 L CB -0.298 41.737 42.059 -0.040 0.000 0.894 307 L HN 0.186 nan 8.230 nan 0.000 0.432 308 E N -0.370 119.831 120.200 0.001 0.000 2.077 308 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 308 E C 2.174 178.725 176.600 -0.081 0.000 0.989 308 E CA 1.118 57.499 56.400 -0.032 0.000 0.800 308 E CB -0.290 29.411 29.700 0.001 0.000 0.746 308 E HN 0.673 nan 8.360 nan 0.000 0.452 309 A N 1.056 123.849 122.820 -0.045 0.000 1.877 309 A HA -0.207 4.112 4.320 -0.000 0.000 0.216 309 A C 1.906 179.312 177.584 -0.296 0.000 1.186 309 A CA 1.520 53.515 52.037 -0.070 0.000 0.620 309 A CB -1.058 17.958 19.000 0.027 0.000 0.822 309 A HN 0.567 nan 8.150 nan 0.000 0.443 310 W N 0.827 121.824 121.300 -0.505 0.000 2.355 310 W HA -0.117 4.544 4.660 0.000 0.000 0.309 310 W C 2.308 178.351 176.519 -0.794 0.000 1.206 310 W CA 2.157 58.908 57.345 -0.990 0.000 1.284 310 W CB -0.451 28.735 29.460 -0.455 0.000 1.145 310 W HN 0.331 nan 8.180 nan 0.000 0.502 311 A N 0.906 123.203 122.820 -0.872 0.000 1.933 311 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 311 A C 2.126 179.305 177.584 -0.674 0.000 1.175 311 A CA 2.485 53.921 52.037 -1.002 0.000 0.628 311 A CB -1.512 17.175 19.000 -0.522 0.000 0.814 311 A HN 0.526 nan 8.150 nan 0.000 0.444 312 A N -0.556 121.983 122.820 -0.468 0.000 2.066 312 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 312 A C 1.802 179.193 177.584 -0.322 0.000 1.157 312 A CA 1.427 53.282 52.037 -0.304 0.000 0.670 312 A CB -0.301 18.592 19.000 -0.179 0.000 0.804 312 A HN 0.604 nan 8.150 nan 0.000 0.453 313 N N -0.644 117.756 118.700 -0.501 0.000 2.397 313 N HA 0.179 4.919 4.740 -0.000 0.000 0.190 313 N C 0.667 175.907 175.510 -0.451 0.000 1.099 313 N CA 0.646 53.480 53.050 -0.360 0.000 0.876 313 N CB 0.057 38.466 38.487 -0.131 0.000 1.143 313 N HN 0.353 nan 8.380 nan 0.000 0.468 314 A N 1.790 124.109 122.820 -0.835 0.000 2.462 314 A HA 0.189 4.509 4.320 -0.000 0.000 0.243 314 A C 0.444 177.833 177.584 -0.324 0.000 1.076 314 A CA -0.097 51.566 52.037 -0.624 0.000 0.773 314 A CB 0.186 18.620 19.000 -0.943 0.000 1.010 314 A HN 0.132 nan 8.150 nan 0.000 0.493 315 N N 0.828 119.450 118.700 -0.130 0.000 2.424 315 N HA 0.143 4.883 4.740 -0.000 0.000 0.257 315 N C 0.120 175.563 175.510 -0.112 0.000 1.250 315 N CA -0.266 52.733 53.050 -0.085 0.000 0.946 315 N CB 0.528 39.014 38.487 -0.001 0.000 1.175 315 N HN 0.722 nan 8.380 nan 0.000 0.477 316 K N 0.846 121.175 120.400 -0.119 0.000 2.484 316 K HA -0.118 4.202 4.320 -0.000 0.000 0.280 316 K C -0.257 176.238 176.600 -0.174 0.000 1.013 316 K CA 0.395 56.553 56.287 -0.215 0.000 1.029 316 K CB 0.027 32.368 32.500 -0.266 0.000 0.902 316 K HN 0.572 nan 8.250 nan 0.000 0.481 317 H N 0.277 119.356 119.070 0.015 0.000 4.089 317 H HA -0.188 4.368 4.556 -0.000 0.000 0.142 317 H C -0.538 174.761 175.328 -0.047 0.000 0.778 317 H CA 1.324 57.353 56.048 -0.030 0.000 1.258 317 H CB -0.966 28.831 29.762 0.058 0.000 0.810 317 H HN 0.834 nan 8.280 nan 0.000 0.487 318 E N 2.599 122.847 120.200 0.081 0.000 1.858 318 E HA 0.165 4.515 4.350 -0.000 0.000 0.267 318 E C 0.349 177.113 176.600 0.274 0.000 1.215 318 E CA -0.141 56.343 56.400 0.141 0.000 0.952 318 E CB 0.324 30.102 29.700 0.130 0.000 1.058 318 E HN 0.238 nan 8.360 nan 0.000 0.407 319 R N 2.300 122.902 120.500 0.171 0.000 2.801 319 R HA 0.039 4.379 4.340 -0.000 0.000 0.273 319 R C 1.553 177.901 176.300 0.079 0.000 1.080 319 R CA -0.368 55.792 56.100 0.099 0.000 1.197 319 R CB 0.427 30.658 30.300 -0.115 0.000 1.109 319 R HN 0.574 nan 8.270 nan 0.000 0.535 320 L N 1.093 122.064 121.223 -0.421 0.000 1.990 320 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 320 L C 2.194 179.016 176.870 -0.081 0.000 1.072 320 L CA 1.558 56.153 54.840 -0.407 0.000 0.755 320 L CB -0.301 41.356 42.059 -0.670 0.000 0.889 320 L HN 0.655 nan 8.230 nan 0.000 0.432 321 I N 0.074 120.552 120.570 -0.153 0.000 2.264 321 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 321 I C 2.241 178.294 176.117 -0.107 0.000 1.111 321 I CA 1.697 62.907 61.300 -0.150 0.000 1.382 321 I CB -0.286 37.652 38.000 -0.105 0.000 1.060 321 I HN 0.371 nan 8.210 nan 0.000 0.418 322 E N -1.027 119.166 120.200 -0.012 0.000 2.107 322 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 322 E C 1.842 178.498 176.600 0.095 0.000 0.982 322 E CA 1.335 57.754 56.400 0.031 0.000 0.809 322 E CB -0.466 29.272 29.700 0.063 0.000 0.756 322 E HN 0.659 nan 8.360 nan 0.000 0.459 323 W N 1.629 122.925 121.300 -0.007 0.000 2.335 323 W HA -0.235 4.425 4.660 -0.001 0.000 0.311 323 W C 1.970 178.433 176.519 -0.094 0.000 1.213 323 W CA 1.260 58.621 57.345 0.026 0.000 1.274 323 W CB -0.632 28.959 29.460 0.218 0.000 1.148 323 W HN -0.186 nan 8.180 nan 0.000 0.498 324 V N 1.366 121.063 119.914 -0.362 0.000 2.392 324 V HA -0.336 3.783 4.120 -0.000 0.000 0.249 324 V C 2.129 177.901 176.094 -0.537 0.000 1.059 324 V CA 2.405 64.243 62.300 -0.770 0.000 1.051 324 V CB -1.049 30.031 31.823 -1.238 0.000 0.658 324 V HN 0.083 nan 8.190 nan 0.000 0.455 325 D N -0.491 119.726 120.400 -0.304 0.000 2.149 325 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 325 D C 2.329 178.534 176.300 -0.158 0.000 0.990 325 D CA 1.160 55.048 54.000 -0.188 0.000 0.839 325 D CB -0.207 40.536 40.800 -0.094 0.000 0.948 325 D HN 0.340 nan 8.370 nan 0.000 0.460 326 R N 0.344 120.756 120.500 -0.147 0.000 2.066 326 R HA 0.013 4.353 4.340 -0.000 0.000 0.224 326 R C 2.481 178.694 176.300 -0.146 0.000 1.122 326 R CA 0.670 56.712 56.100 -0.096 0.000 0.974 326 R CB 0.001 30.295 30.300 -0.009 0.000 0.871 326 R HN 0.296 nan 8.270 nan 0.000 0.435 327 I N -2.735 117.670 120.570 -0.276 0.000 3.035 327 I HA 0.301 4.471 4.170 -0.000 0.000 0.271 327 I C 0.687 176.654 176.117 -0.251 0.000 1.190 327 I CA 0.607 61.741 61.300 -0.277 0.000 1.472 327 I CB 0.172 37.918 38.000 -0.423 0.000 1.116 327 I HN 0.192 nan 8.210 nan 0.000 0.443 328 G N 0.558 109.160 108.800 -0.331 0.000 2.730 328 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.686 328 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.686 328 G C -0.489 174.258 174.900 -0.255 0.000 1.343 328 G CA -0.081 44.864 45.100 -0.258 0.000 0.826 328 G HN 0.459 nan 8.290 nan 0.000 0.582 329 W N 0.142 121.437 121.300 -0.007 0.000 2.467 329 W HA 0.192 4.852 4.660 -0.000 0.000 0.275 329 W C 2.490 179.176 176.519 0.279 0.000 1.239 329 W CA 1.083 58.516 57.345 0.147 0.000 1.266 329 W CB 0.000 29.559 29.460 0.164 0.000 1.112 329 W HN 0.814 nan 8.180 nan 0.000 0.576 330 E N 0.459 120.836 120.200 0.295 0.000 2.049 330 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 330 E C 2.114 178.829 176.600 0.192 0.000 1.007 330 E CA 1.459 57.974 56.400 0.192 0.000 0.809 330 E CB -0.356 29.388 29.700 0.074 0.000 0.749 330 E HN 0.106 nan 8.360 nan 0.000 0.450 331 R N -0.254 120.302 120.500 0.093 0.000 2.148 331 R HA -0.019 4.320 4.340 -0.000 0.000 0.223 331 R C 2.278 178.588 176.300 0.016 0.000 1.088 331 R CA 0.688 56.806 56.100 0.031 0.000 0.985 331 R CB -0.584 29.689 30.300 -0.045 0.000 0.880 331 R HN 0.261 nan 8.270 nan 0.000 0.451 332 F N 1.086 120.933 119.950 -0.172 0.000 2.075 332 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 332 F C 1.846 177.634 175.800 -0.020 0.000 1.113 332 F CA 1.413 59.262 58.000 -0.251 0.000 1.218 332 F CB -0.402 38.380 39.000 -0.363 0.000 0.984 332 F HN -0.187 nan 8.300 nan 0.000 0.472 333 F N 1.169 121.250 119.950 0.218 0.000 2.171 333 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 333 F C 2.385 178.202 175.800 0.029 0.000 1.090 333 F CA 1.840 59.916 58.000 0.126 0.000 1.293 333 F CB -0.699 38.468 39.000 0.278 0.000 1.013 333 F HN 0.078 nan 8.300 nan 0.000 0.486 334 E N -0.331 119.984 120.200 0.192 0.000 2.047 334 E HA -0.188 4.161 4.350 -0.000 0.000 0.191 334 E C 2.109 178.745 176.600 0.061 0.000 0.987 334 E CA 0.930 57.401 56.400 0.119 0.000 0.799 334 E CB -0.323 29.437 29.700 0.100 0.000 0.752 334 E HN 0.192 nan 8.360 nan 0.000 0.449 335 L N 0.895 122.137 121.223 0.032 0.000 2.141 335 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 335 L C 2.524 179.399 176.870 0.008 0.000 1.094 335 L CA 1.863 56.741 54.840 0.064 0.000 0.763 335 L CB -1.030 41.143 42.059 0.191 0.000 0.908 335 L HN 0.254 nan 8.230 nan 0.000 0.437 336 T N -4.439 110.025 114.554 -0.151 0.000 3.129 336 T HA 0.224 4.573 4.350 -0.000 0.000 0.251 336 T C 1.432 176.094 174.700 -0.063 0.000 1.117 336 T CA 0.392 62.374 62.100 -0.197 0.000 1.034 336 T CB -0.168 68.345 68.868 -0.593 0.000 0.968 336 T HN 0.387 nan 8.240 nan 0.000 0.526 337 G N 1.435 110.237 108.800 0.003 0.000 2.203 337 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.263 337 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.263 337 G C -0.059 174.929 174.900 0.146 0.000 1.012 337 G CA 0.481 45.627 45.100 0.076 0.000 0.749 337 G HN 0.639 nan 8.290 nan 0.000 0.512 338 L N -0.667 120.660 121.223 0.173 0.000 2.375 338 L HA 0.595 4.935 4.340 -0.000 0.000 0.268 338 L C 0.702 177.839 176.870 0.444 0.000 1.058 338 L CA -0.824 54.194 54.840 0.297 0.000 0.803 338 L CB 1.401 43.601 42.059 0.235 0.000 1.212 338 L HN 0.254 nan 8.230 nan 0.000 0.451 339 E N 1.075 121.497 120.200 0.369 0.000 2.156 339 E HA 0.217 4.567 4.350 -0.000 0.000 0.279 339 E C -1.468 175.279 176.600 0.245 0.000 0.965 339 E CA -0.678 55.888 56.400 0.278 0.000 0.789 339 E CB 1.224 31.027 29.700 0.172 0.000 1.098 339 E HN 0.326 nan 8.360 nan 0.000 0.397 340 F N 4.230 124.109 119.950 -0.118 0.000 2.438 340 F HA 0.220 4.747 4.527 -0.000 0.000 0.356 340 F C 0.092 175.826 175.800 -0.110 0.000 1.099 340 F CA 0.111 57.897 58.000 -0.356 0.000 1.185 340 F CB 0.784 39.364 39.000 -0.700 0.000 1.115 340 F HN 0.395 nan 8.300 nan 0.000 0.526 341 T N 1.353 115.628 114.554 -0.466 0.000 2.907 341 T HA 0.270 4.620 4.350 -0.000 0.000 0.290 341 T C 0.549 175.001 174.700 -0.413 0.000 1.066 341 T CA -0.385 61.590 62.100 -0.209 0.000 1.012 341 T CB 1.577 70.501 68.868 0.093 0.000 1.184 341 T HN 0.576 nan 8.240 nan 0.000 0.522 342 Q N 0.418 120.056 119.800 -0.270 0.000 2.248 342 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 342 Q C 1.421 177.238 176.000 -0.305 0.000 0.984 342 Q CA 2.394 58.033 55.803 -0.273 0.000 0.875 342 Q CB -1.311 27.281 28.738 -0.244 0.000 0.910 342 Q HN 0.921 nan 8.270 nan 0.000 0.433 343 H N 0.582 119.539 119.070 -0.189 0.000 2.426 343 H HA -0.075 4.480 4.556 -0.000 0.000 0.298 343 H C 1.429 176.645 175.328 -0.188 0.000 1.107 343 H CA 1.597 57.560 56.048 -0.142 0.000 1.298 343 H CB -0.187 29.515 29.762 -0.100 0.000 1.377 343 H HN 0.219 nan 8.280 nan 0.000 0.519 344 L N 0.548 121.627 121.223 -0.240 0.000 2.599 344 L HA 0.089 4.429 4.340 -0.000 0.000 0.230 344 L C 0.210 176.968 176.870 -0.186 0.000 1.141 344 L CA 0.007 54.671 54.840 -0.294 0.000 0.877 344 L CB -0.083 41.630 42.059 -0.577 0.000 1.009 344 L HN 0.198 nan 8.230 nan 0.000 0.447 345 I N 0.783 121.271 120.570 -0.138 0.000 2.379 345 I HA 0.017 4.187 4.170 -0.000 0.000 0.290 345 I C 0.295 176.403 176.117 -0.015 0.000 1.063 345 I CA -0.305 60.991 61.300 -0.007 0.000 1.351 345 I CB 0.442 38.458 38.000 0.027 0.000 1.410 345 I HN -0.043 nan 8.210 nan 0.000 0.505 346 D N 6.307 126.706 120.400 -0.003 0.000 2.455 346 D HA -0.026 4.614 4.640 -0.000 0.000 0.241 346 D C 0.111 176.425 176.300 0.023 0.000 1.138 346 D CA 0.252 54.257 54.000 0.009 0.000 0.877 346 D CB 0.801 41.607 40.800 0.010 0.000 1.187 346 D HN 0.622 nan 8.370 nan 0.000 0.451 347 D N 1.908 122.334 120.400 0.044 0.000 2.651 347 D HA -0.048 4.592 4.640 -0.000 0.000 0.280 347 D C -0.479 175.860 176.300 0.064 0.000 1.496 347 D CA -0.525 53.495 54.000 0.033 0.000 0.792 347 D CB -1.257 39.547 40.800 0.006 0.000 1.144 347 D HN 0.231 nan 8.370 nan 0.000 0.470 348 Y N 1.932 122.203 120.300 -0.048 0.000 2.613 348 Y HA 0.298 4.848 4.550 -0.000 0.000 0.354 348 Y C 1.521 177.387 175.900 -0.056 0.000 1.063 348 Y CA -0.594 57.473 58.100 -0.056 0.000 1.384 348 Y CB 0.852 39.278 38.460 -0.056 0.000 1.199 348 Y HN -0.173 nan 8.280 nan 0.000 0.517 349 R N 4.047 124.370 120.500 -0.294 0.000 2.115 349 R HA -0.072 4.267 4.340 -0.000 0.000 0.226 349 R C 1.767 177.919 176.300 -0.246 0.000 1.100 349 R CA 1.654 57.627 56.100 -0.210 0.000 0.980 349 R CB -0.533 29.660 30.300 -0.178 0.000 0.875 349 R HN 0.888 nan 8.270 nan 0.000 0.445 350 I N 0.385 120.707 120.570 -0.413 0.000 2.546 350 I HA -0.093 4.076 4.170 -0.000 0.000 0.255 350 I C -0.291 175.702 176.117 -0.207 0.000 1.163 350 I CA 0.730 61.848 61.300 -0.303 0.000 1.457 350 I CB -0.012 37.775 38.000 -0.354 0.000 1.092 350 I HN 0.066 nan 8.210 nan 0.000 0.434 351 T N 4.655 119.114 114.554 -0.159 0.000 2.888 351 T HA 0.163 4.513 4.350 -0.000 0.000 0.301 351 T C -2.130 172.459 174.700 -0.184 0.000 1.001 351 T CA -0.798 61.234 62.100 -0.114 0.000 1.147 351 T CB 0.423 69.292 68.868 0.002 0.000 0.931 351 T HN 0.245 nan 8.240 nan 0.000 0.541 352 P HA 0.127 nan 4.420 nan 0.000 0.281 352 P C 0.254 177.304 177.300 -0.418 0.000 1.252 352 P CA -0.579 62.188 63.100 -0.555 0.000 0.778 352 P CB 0.756 31.637 31.700 -1.366 0.000 0.895 353 Y N 4.026 124.135 120.300 -0.317 0.000 2.181 353 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 353 Y C 2.020 177.820 175.900 -0.166 0.000 1.179 353 Y CA 1.934 59.930 58.100 -0.173 0.000 1.179 353 Y CB -0.633 37.779 38.460 -0.080 0.000 0.973 353 Y HN 0.314 nan 8.280 nan 0.000 0.519 354 F N -1.737 118.246 119.950 0.054 0.000 2.408 354 F HA -0.182 4.344 4.527 -0.000 0.000 0.300 354 F C 1.937 177.410 175.800 -0.545 0.000 1.090 354 F CA 0.804 58.727 58.000 -0.129 0.000 1.427 354 F CB -1.974 36.982 39.000 -0.074 0.000 1.070 354 F HN 0.167 nan 8.300 nan 0.000 0.549 355 Y N 2.654 122.623 120.300 -0.553 0.000 2.224 355 Y HA -0.178 4.372 4.550 -0.000 0.000 0.289 355 Y C 2.642 178.345 175.900 -0.328 0.000 1.146 355 Y CA 1.379 59.148 58.100 -0.553 0.000 1.182 355 Y CB -0.979 37.250 38.460 -0.385 0.000 0.983 355 Y HN 0.260 nan 8.280 nan 0.000 0.524 356 S N -0.748 114.617 115.700 -0.558 0.000 2.507 356 S HA -0.142 4.327 4.470 -0.000 0.000 0.235 356 S C 1.400 175.794 174.600 -0.342 0.000 0.988 356 S CA 1.270 59.140 58.200 -0.551 0.000 0.944 356 S CB -0.444 62.372 63.200 -0.640 0.000 0.762 356 S HN 0.692 nan 8.310 nan 0.000 0.526 357 E N -0.172 119.911 120.200 -0.194 0.000 2.472 357 E HA 0.245 4.595 4.350 -0.000 0.000 0.196 357 E C -0.605 176.132 176.600 0.228 0.000 1.033 357 E CA -0.331 56.094 56.400 0.042 0.000 0.886 357 E CB 0.175 29.974 29.700 0.165 0.000 0.944 357 E HN 0.420 nan 8.360 nan 0.000 0.492 358 F N 1.278 121.182 119.950 -0.078 0.000 2.382 358 F HA 0.248 4.775 4.527 -0.000 0.000 0.331 358 F C 1.000 176.753 175.800 -0.079 0.000 1.121 358 F CA -1.254 56.728 58.000 -0.031 0.000 1.183 358 F CB 0.456 39.501 39.000 0.074 0.000 1.207 358 F HN -0.218 nan 8.300 nan 0.000 0.555 359 R N 1.971 122.548 120.500 0.130 0.000 2.419 359 R HA 0.483 4.823 4.340 -0.000 0.000 0.305 359 R C -0.519 175.835 176.300 0.090 0.000 1.242 359 R CA -0.208 55.933 56.100 0.068 0.000 1.105 359 R CB -0.216 30.109 30.300 0.041 0.000 1.116 359 R HN 0.643 nan 8.270 nan 0.000 0.523 360 A N 3.301 126.161 122.820 0.066 0.000 3.168 360 A HA 0.258 4.578 4.320 -0.000 0.000 0.260 360 A C -0.365 177.263 177.584 0.074 0.000 1.598 360 A CA -0.062 52.036 52.037 0.102 0.000 1.285 360 A CB 0.088 19.144 19.000 0.092 0.000 1.149 360 A HN 0.580 nan 8.150 nan 0.000 0.630 361 S N -0.868 114.880 115.700 0.079 0.000 2.586 361 S HA 0.341 4.810 4.470 -0.000 0.000 0.277 361 S C 0.555 175.205 174.600 0.082 0.000 1.131 361 S CA 0.296 58.529 58.200 0.054 0.000 0.848 361 S CB 0.478 63.694 63.200 0.027 0.000 1.091 361 S HN 0.977 nan 8.310 nan 0.000 0.453 362 T N 0.479 115.046 114.554 0.022 0.000 3.107 362 T HA 0.277 4.627 4.350 -0.000 0.000 0.249 362 T C 0.369 174.881 174.700 -0.314 0.000 1.096 362 T CA 0.165 62.243 62.100 -0.036 0.000 1.012 362 T CB -0.289 68.537 68.868 -0.071 0.000 0.977 362 T HN 0.552 nan 8.240 nan 0.000 0.527 363 Q N 1.724 121.417 119.800 -0.179 0.000 2.344 363 Q HA 0.531 4.871 4.340 -0.000 0.000 0.253 363 Q C -1.099 174.797 176.000 -0.173 0.000 1.050 363 Q CA -0.501 55.149 55.803 -0.255 0.000 0.912 363 Q CB 0.107 28.774 28.738 -0.119 0.000 1.258 363 Q HN 0.741 nan 8.270 nan 0.000 0.443 364 F N -1.014 118.795 119.950 -0.235 0.000 2.693 364 F HA 0.536 5.063 4.527 -0.000 0.000 0.309 364 F C -1.051 174.525 175.800 -0.373 0.000 1.129 364 F CA -1.572 56.267 58.000 -0.268 0.000 0.948 364 F CB 1.072 39.900 39.000 -0.287 0.000 1.315 364 F HN -0.038 nan 8.300 nan 0.000 0.447 365 K N 1.476 121.868 120.400 -0.012 0.000 2.218 365 K HA 0.257 4.576 4.320 -0.000 0.000 0.276 365 K C -0.998 175.601 176.600 -0.000 0.000 1.022 365 K CA -0.412 55.839 56.287 -0.059 0.000 0.946 365 K CB 1.073 33.583 32.500 0.018 0.000 1.000 365 K HN 0.654 nan 8.250 nan 0.000 0.468 366 W N 0.000 121.402 121.300 0.169 0.000 2.388 366 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 366 W CA 0.000 57.438 57.345 0.155 0.000 1.226 366 W CB 0.000 29.526 29.460 0.109 0.000 1.126 366 W HN 0.000 nan 8.180 nan 0.000 0.535