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 2ot1_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSXXXXX DATA SEQUENCE XXXXXXXXXN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.265 177.300 -0.059 0.000 1.155 1 P CA 0.000 63.127 63.100 0.045 0.000 0.800 1 P CB 0.000 31.745 31.700 0.075 0.000 0.726 2 H N -0.883 118.181 119.070 -0.011 0.000 2.524 2 H HA 0.692 5.248 4.556 0.001 0.000 0.353 2 H C -0.375 174.816 175.328 -0.228 0.000 1.136 2 H CA -0.365 55.617 56.048 -0.111 0.000 1.193 2 H CB 1.814 31.514 29.762 -0.103 0.000 1.558 2 H HN 0.230 nan 8.280 nan 0.000 0.515 3 S N 2.251 117.814 115.700 -0.229 0.000 2.513 3 S HA 0.163 4.634 4.470 0.001 0.000 0.276 3 S C -0.711 173.594 174.600 -0.491 0.000 1.254 3 S CA -0.483 57.552 58.200 -0.275 0.000 1.053 3 S CB 0.066 63.160 63.200 -0.177 0.000 0.958 3 S HN 0.646 nan 8.310 nan 0.000 0.491 4 H N 4.219 123.228 119.070 -0.102 0.000 2.429 4 H HA 0.266 4.823 4.556 0.001 0.000 0.231 4 H C -2.417 172.849 175.328 -0.103 0.000 1.416 4 H CA -1.523 54.478 56.048 -0.080 0.000 1.443 4 H CB 0.104 29.823 29.762 -0.073 0.000 1.591 4 H HN 0.530 nan 8.280 nan 0.000 0.507 5 P HA -0.142 nan 4.420 nan 0.000 0.251 5 P C 0.891 178.176 177.300 -0.026 0.000 1.105 5 P CA 0.404 63.478 63.100 -0.042 0.000 0.775 5 P CB 0.463 32.139 31.700 -0.039 0.000 0.689 6 A N 4.018 126.820 122.820 -0.031 0.000 1.968 6 A HA 0.054 4.374 4.320 0.001 0.000 0.217 6 A C 0.767 178.338 177.584 -0.022 0.000 1.169 6 A CA 1.064 53.099 52.037 -0.004 0.000 0.638 6 A CB -0.114 18.910 19.000 0.039 0.000 0.812 6 A HN 0.505 nan 8.150 nan 0.000 0.446 7 L N -0.649 120.539 121.223 -0.058 0.000 2.371 7 L HA 0.417 4.757 4.340 0.001 0.000 0.262 7 L C 0.198 177.003 176.870 -0.109 0.000 1.006 7 L CA -0.802 53.982 54.840 -0.094 0.000 0.818 7 L CB 2.355 44.315 42.059 -0.166 0.000 1.354 7 L HN 0.216 nan 8.230 nan 0.000 0.415 8 T N -2.555 111.941 114.554 -0.095 0.000 2.881 8 T HA 0.356 4.707 4.350 0.001 0.000 0.278 8 T C -2.114 172.517 174.700 -0.114 0.000 0.982 8 T CA -1.767 60.283 62.100 -0.084 0.000 0.989 8 T CB 1.594 70.429 68.868 -0.055 0.000 1.058 8 T HN 0.297 nan 8.240 nan 0.000 0.529 9 P HA -0.056 nan 4.420 nan 0.000 0.216 9 P C 1.185 178.438 177.300 -0.079 0.000 1.150 9 P CA 0.987 64.033 63.100 -0.090 0.000 0.837 9 P CB 0.059 31.726 31.700 -0.055 0.000 0.786 10 E N -0.541 119.624 120.200 -0.058 0.000 2.072 10 E HA -0.171 4.180 4.350 0.001 0.000 0.191 10 E C 2.131 178.705 176.600 -0.044 0.000 0.985 10 E CA 1.168 57.544 56.400 -0.039 0.000 0.801 10 E CB -0.834 28.850 29.700 -0.027 0.000 0.750 10 E HN 0.382 nan 8.360 nan 0.000 0.452 11 Q N 0.350 120.111 119.800 -0.064 0.000 2.119 11 Q HA -0.101 4.239 4.340 0.001 0.000 0.201 11 Q C 1.983 177.929 176.000 -0.090 0.000 0.972 11 Q CA 1.140 56.906 55.803 -0.062 0.000 0.847 11 Q CB -0.072 28.623 28.738 -0.071 0.000 0.903 11 Q HN 0.188 nan 8.270 nan 0.000 0.433 12 K N 0.848 121.128 120.400 -0.200 0.000 2.026 12 K HA -0.163 4.158 4.320 0.001 0.000 0.208 12 K C 2.080 178.683 176.600 0.005 0.000 1.048 12 K CA 1.058 57.142 56.287 -0.339 0.000 0.929 12 K CB -0.093 32.034 32.500 -0.623 0.000 0.713 12 K HN 0.032 nan 8.250 nan 0.000 0.439 13 K N 1.557 121.956 120.400 -0.001 0.000 2.063 13 K HA -0.239 4.081 4.320 0.001 0.000 0.208 13 K C 2.139 178.778 176.600 0.065 0.000 1.048 13 K CA 1.722 58.037 56.287 0.047 0.000 0.928 13 K CB 0.024 32.532 32.500 0.012 0.000 0.713 13 K HN 0.156 nan 8.250 nan 0.000 0.442 14 E N 0.570 120.797 120.200 0.045 0.000 2.051 14 E HA -0.210 4.140 4.350 0.001 0.000 0.192 14 E C 2.083 178.735 176.600 0.087 0.000 0.991 14 E CA 1.226 57.658 56.400 0.053 0.000 0.799 14 E CB -0.070 29.651 29.700 0.036 0.000 0.748 14 E HN 0.325 nan 8.360 nan 0.000 0.449 15 L N 0.333 121.626 121.223 0.118 0.000 2.017 15 L HA -0.160 4.180 4.340 0.001 0.000 0.208 15 L C 2.859 179.837 176.870 0.181 0.000 1.073 15 L CA 1.281 56.216 54.840 0.158 0.000 0.745 15 L CB -0.579 41.617 42.059 0.228 0.000 0.894 15 L HN 0.184 nan 8.230 nan 0.000 0.432 16 S N -0.293 115.563 115.700 0.259 0.000 2.368 16 S HA -0.213 4.257 4.470 0.001 0.000 0.225 16 S C 1.662 176.427 174.600 0.275 0.000 1.030 16 S CA 1.684 60.044 58.200 0.268 0.000 0.999 16 S CB -0.252 63.122 63.200 0.289 0.000 0.844 16 S HN 0.388 nan 8.310 nan 0.000 0.459 17 D N 1.157 121.649 120.400 0.153 0.000 2.123 17 D HA -0.061 4.580 4.640 0.001 0.000 0.196 17 D C 1.884 178.245 176.300 0.102 0.000 0.992 17 D CA 1.188 55.248 54.000 0.099 0.000 0.833 17 D CB -0.413 40.416 40.800 0.049 0.000 0.954 17 D HN 0.470 nan 8.370 nan 0.000 0.455 18 I N 1.085 121.706 120.570 0.085 0.000 2.179 18 I HA -0.251 3.920 4.170 0.001 0.000 0.242 18 I C 2.505 178.623 176.117 0.001 0.000 1.088 18 I CA 1.031 62.361 61.300 0.050 0.000 1.357 18 I CB -0.233 37.807 38.000 0.067 0.000 1.051 18 I HN -0.077 nan 8.210 nan 0.000 0.409 19 A N 0.309 123.130 122.820 0.002 0.000 1.883 19 A HA -0.284 4.037 4.320 0.001 0.000 0.217 19 A C 2.074 179.563 177.584 -0.157 0.000 1.186 19 A CA 2.031 54.002 52.037 -0.110 0.000 0.624 19 A CB -1.107 17.817 19.000 -0.127 0.000 0.822 19 A HN 0.449 nan 8.150 nan 0.000 0.444 20 H N -0.792 118.238 119.070 -0.067 0.000 2.389 20 H HA 0.003 4.559 4.556 0.001 0.000 0.299 20 H C 2.325 177.609 175.328 -0.074 0.000 1.081 20 H CA 1.613 57.623 56.048 -0.063 0.000 1.345 20 H CB -0.044 29.696 29.762 -0.037 0.000 1.393 20 H HN 0.418 nan 8.280 nan 0.000 0.520 21 R N 0.050 120.577 120.500 0.045 0.000 2.096 21 R HA -0.084 4.257 4.340 0.001 0.000 0.235 21 R C 2.128 178.382 176.300 -0.078 0.000 1.127 21 R CA 1.418 57.514 56.100 -0.008 0.000 0.968 21 R CB -0.234 30.065 30.300 -0.001 0.000 0.861 21 R HN 0.348 nan 8.270 nan 0.000 0.440 22 I N 0.662 121.143 120.570 -0.148 0.000 2.252 22 I HA -0.178 3.993 4.170 0.001 0.000 0.245 22 I C 1.760 177.725 176.117 -0.252 0.000 1.102 22 I CA 1.105 62.253 61.300 -0.253 0.000 1.385 22 I CB -0.016 37.720 38.000 -0.440 0.000 1.064 22 I HN 0.041 nan 8.210 nan 0.000 0.414 23 V N -1.406 118.376 119.914 -0.220 0.000 3.099 23 V HA 0.529 4.650 4.120 0.001 0.000 0.356 23 V C 0.854 176.874 176.094 -0.123 0.000 1.364 23 V CA -0.777 61.400 62.300 -0.205 0.000 1.229 23 V CB -1.056 30.636 31.823 -0.218 0.000 1.227 23 V HN 0.156 nan 8.190 nan 0.000 0.493 24 A N 1.502 124.270 122.820 -0.086 0.000 2.520 24 A HA 0.458 4.779 4.320 0.001 0.000 0.235 24 A C -1.895 175.668 177.584 -0.035 0.000 1.065 24 A CA -0.728 51.288 52.037 -0.035 0.000 0.764 24 A CB -0.701 18.286 19.000 -0.022 0.000 1.002 24 A HN 0.503 nan 8.150 nan 0.000 0.502 25 P HA 0.080 nan 4.420 nan 0.000 0.259 25 P C 1.071 178.372 177.300 0.003 0.000 1.155 25 P CA 2.301 65.401 63.100 0.000 0.000 0.759 25 P CB 0.161 31.866 31.700 0.008 0.000 0.753 26 G N 2.111 110.921 108.800 0.017 0.000 2.179 26 G HA2 -0.269 3.691 3.960 0.001 0.000 0.260 26 G HA3 -0.269 3.691 3.960 0.001 0.000 0.260 26 G C 0.058 174.983 174.900 0.041 0.000 0.977 26 G CA -0.017 45.107 45.100 0.040 0.000 0.641 26 G HN 0.542 nan 8.290 nan 0.000 0.533 27 K N 0.193 120.575 120.400 -0.030 0.000 2.118 27 K HA 0.660 4.981 4.320 0.001 0.000 0.254 27 K C 0.545 176.936 176.600 -0.348 0.000 0.961 27 K CA -0.132 56.089 56.287 -0.109 0.000 0.876 27 K CB 1.964 34.394 32.500 -0.116 0.000 1.077 27 K HN 0.340 nan 8.250 nan 0.000 0.440 28 G N 1.115 109.518 108.800 -0.662 0.000 2.975 28 G HA2 0.653 4.614 3.960 0.001 0.000 0.291 28 G HA3 0.653 4.614 3.960 0.001 0.000 0.291 28 G C -1.232 173.110 174.900 -0.930 0.000 1.334 28 G CA -0.776 43.388 45.100 -1.560 0.000 0.843 28 G HN 0.447 nan 8.290 nan 0.000 0.548 29 I N 0.367 120.415 120.570 -0.869 0.000 2.465 29 I HA 0.342 4.513 4.170 0.001 0.000 0.291 29 I C -0.995 175.128 176.117 0.010 0.000 1.014 29 I CA -0.773 60.361 61.300 -0.277 0.000 1.093 29 I CB 2.177 40.063 38.000 -0.191 0.000 1.267 29 I HN 0.314 nan 8.210 nan 0.000 0.431 30 L N 6.846 128.137 121.223 0.114 0.000 2.260 30 L HA 0.643 4.984 4.340 0.001 0.000 0.289 30 L C 0.035 176.978 176.870 0.122 0.000 1.057 30 L CA 0.001 54.952 54.840 0.185 0.000 0.811 30 L CB 0.996 43.155 42.059 0.168 0.000 1.184 30 L HN 0.667 nan 8.230 nan 0.000 0.429 31 A N 4.916 127.821 122.820 0.141 0.000 2.366 31 A HA 0.707 5.028 4.320 0.001 0.000 0.322 31 A C 0.532 178.151 177.584 0.058 0.000 1.397 31 A CA 0.105 52.206 52.037 0.107 0.000 0.984 31 A CB 0.090 19.173 19.000 0.137 0.000 1.149 31 A HN 1.120 nan 8.150 nan 0.000 0.540 32 A N 2.867 125.690 122.820 0.006 0.000 2.701 32 A HA 0.345 4.666 4.320 0.001 0.000 0.297 32 A C 0.443 178.024 177.584 -0.004 0.000 1.197 32 A CA 0.135 52.150 52.037 -0.037 0.000 0.963 32 A CB -0.050 18.860 19.000 -0.151 0.000 1.175 32 A HN 0.723 nan 8.150 nan 0.000 0.531 33 D N -0.050 120.370 120.400 0.033 0.000 2.538 33 D HA 0.095 4.735 4.640 0.001 0.000 0.234 33 D C -0.588 175.746 176.300 0.058 0.000 1.191 33 D CA -0.133 53.921 54.000 0.089 0.000 0.828 33 D CB -0.044 40.805 40.800 0.081 0.000 0.981 33 D HN 0.284 nan 8.370 nan 0.000 0.490 34 E N 0.947 121.139 120.200 -0.014 0.000 2.376 34 E HA 0.147 4.498 4.350 0.001 0.000 0.266 34 E C 0.515 176.894 176.600 -0.369 0.000 1.009 34 E CA -0.220 56.114 56.400 -0.110 0.000 0.902 34 E CB 0.803 30.472 29.700 -0.052 0.000 0.972 34 E HN 0.279 nan 8.360 nan 0.000 0.439 35 S N 1.684 117.056 115.700 -0.547 0.000 2.584 35 S HA 0.035 4.505 4.470 0.001 0.000 0.270 35 S C 1.002 175.221 174.600 -0.635 0.000 1.346 35 S CA -0.461 57.062 58.200 -1.128 0.000 1.018 35 S CB 1.067 63.881 63.200 -0.643 0.000 0.899 35 S HN 0.500 nan 8.310 nan 0.000 0.542 36 T N 1.875 116.077 114.554 -0.586 0.000 2.849 36 T HA -0.029 4.321 4.350 0.001 0.000 0.270 36 T C 1.899 176.518 174.700 -0.136 0.000 1.066 36 T CA 1.668 63.641 62.100 -0.211 0.000 1.130 36 T CB -0.926 67.905 68.868 -0.062 0.000 0.864 36 T HN 0.871 nan 8.240 nan 0.000 0.481 37 G N 0.155 108.864 108.800 -0.152 0.000 2.408 37 G HA2 -0.108 3.853 3.960 0.001 0.000 0.215 37 G HA3 -0.108 3.853 3.960 0.001 0.000 0.215 37 G C 1.773 176.619 174.900 -0.089 0.000 1.156 37 G CA 0.885 45.931 45.100 -0.091 0.000 0.793 37 G HN 0.526 nan 8.290 nan 0.000 0.535 38 S N -0.086 115.540 115.700 -0.125 0.000 2.414 38 S HA -0.002 4.468 4.470 0.001 0.000 0.227 38 S C 2.183 176.739 174.600 -0.072 0.000 1.022 38 S CA 0.661 58.805 58.200 -0.093 0.000 0.958 38 S CB -0.122 63.015 63.200 -0.105 0.000 0.797 38 S HN 0.173 nan 8.310 nan 0.000 0.493 39 I N 1.903 122.422 120.570 -0.085 0.000 2.928 39 I HA 0.229 4.400 4.170 0.001 0.000 0.266 39 I C 2.168 178.266 176.117 -0.031 0.000 1.234 39 I CA 0.706 61.981 61.300 -0.042 0.000 1.483 39 I CB -0.632 37.353 38.000 -0.026 0.000 1.097 39 I HN 0.298 nan 8.210 nan 0.000 0.455 40 A N 0.226 123.024 122.820 -0.038 0.000 1.892 40 A HA -0.303 4.018 4.320 0.001 0.000 0.218 40 A C 2.438 180.004 177.584 -0.031 0.000 1.188 40 A CA 2.092 54.112 52.037 -0.028 0.000 0.631 40 A CB -0.690 18.292 19.000 -0.029 0.000 0.822 40 A HN 0.434 nan 8.150 nan 0.000 0.447 41 K N -1.243 119.137 120.400 -0.033 0.000 2.147 41 K HA -0.158 4.162 4.320 0.001 0.000 0.205 41 K C 2.304 178.883 176.600 -0.035 0.000 1.049 41 K CA 1.259 57.527 56.287 -0.032 0.000 0.936 41 K CB -0.055 32.428 32.500 -0.028 0.000 0.722 41 K HN 0.270 nan 8.250 nan 0.000 0.446 42 R N 0.592 121.071 120.500 -0.036 0.000 2.070 42 R HA -0.041 4.300 4.340 0.001 0.000 0.232 42 R C 2.086 178.348 176.300 -0.064 0.000 1.138 42 R CA 1.329 57.402 56.100 -0.045 0.000 0.936 42 R CB -0.611 29.662 30.300 -0.045 0.000 0.839 42 R HN 0.173 nan 8.270 nan 0.000 0.429 43 L N 0.311 121.499 121.223 -0.058 0.000 2.275 43 L HA -0.130 4.211 4.340 0.001 0.000 0.215 43 L C 2.344 179.164 176.870 -0.082 0.000 1.119 43 L CA 0.949 55.746 54.840 -0.071 0.000 0.790 43 L CB -0.393 41.649 42.059 -0.027 0.000 0.919 43 L HN 0.206 nan 8.230 nan 0.000 0.443 44 Q N 0.875 120.639 119.800 -0.060 0.000 2.079 44 Q HA -0.174 4.167 4.340 0.001 0.000 0.200 44 Q C 2.340 178.302 176.000 -0.063 0.000 0.974 44 Q CA 2.091 57.859 55.803 -0.057 0.000 0.840 44 Q CB -0.243 28.470 28.738 -0.042 0.000 0.898 44 Q HN 0.499 nan 8.270 nan 0.000 0.430 45 S N -0.046 115.618 115.700 -0.059 0.000 2.500 45 S HA -0.124 4.347 4.470 0.001 0.000 0.239 45 S C 1.377 175.934 174.600 -0.072 0.000 0.989 45 S CA 1.001 59.168 58.200 -0.056 0.000 0.951 45 S CB -0.719 62.454 63.200 -0.044 0.000 0.759 45 S HN 0.612 nan 8.310 nan 0.000 0.523 46 I N -3.517 116.993 120.570 -0.101 0.000 3.707 46 I HA 0.604 4.775 4.170 0.001 0.000 0.330 46 I C 0.846 176.866 176.117 -0.163 0.000 1.572 46 I CA -0.370 60.847 61.300 -0.138 0.000 1.104 46 I CB -0.218 37.669 38.000 -0.189 0.000 1.240 46 I HN 0.152 nan 8.210 nan 0.000 0.475 47 G N 2.035 110.762 108.800 -0.121 0.000 2.390 47 G HA2 -0.245 3.716 3.960 0.001 0.000 0.299 47 G HA3 -0.245 3.716 3.960 0.001 0.000 0.299 47 G C -0.001 174.814 174.900 -0.142 0.000 1.002 47 G CA 0.866 45.898 45.100 -0.113 0.000 0.979 47 G HN 0.533 nan 8.290 nan 0.000 0.513 48 T N -0.136 114.324 114.554 -0.156 0.000 2.786 48 T HA 0.432 4.783 4.350 0.001 0.000 0.283 48 T C 0.204 174.851 174.700 -0.089 0.000 0.992 48 T CA -0.490 61.507 62.100 -0.171 0.000 0.954 48 T CB 1.870 70.565 68.868 -0.288 0.000 0.934 48 T HN 0.464 nan 8.240 nan 0.000 0.440 49 E N 2.859 123.021 120.200 -0.063 0.000 2.465 49 E HA -0.065 4.286 4.350 0.001 0.000 0.260 49 E C 0.147 176.750 176.600 0.005 0.000 0.980 49 E CA -0.205 56.179 56.400 -0.026 0.000 0.927 49 E CB 0.330 30.019 29.700 -0.019 0.000 0.934 49 E HN 0.460 nan 8.360 nan 0.000 0.459 50 N N 3.704 122.411 118.700 0.011 0.000 2.508 50 N HA 0.027 4.767 4.740 0.001 0.000 0.253 50 N C -1.421 174.119 175.510 0.051 0.000 1.145 50 N CA -0.052 53.019 53.050 0.035 0.000 0.973 50 N CB 0.395 38.893 38.487 0.018 0.000 1.305 50 N HN 0.437 nan 8.380 nan 0.000 0.506 51 T N -0.739 113.861 114.554 0.078 0.000 2.908 51 T HA 0.258 4.609 4.350 0.001 0.000 0.290 51 T C 0.925 175.695 174.700 0.118 0.000 1.034 51 T CA -0.884 61.266 62.100 0.083 0.000 1.010 51 T CB 1.589 70.500 68.868 0.072 0.000 1.068 51 T HN 0.434 nan 8.240 nan 0.000 0.481 52 E N 0.295 120.563 120.200 0.114 0.000 2.171 52 E HA -0.253 4.097 4.350 0.001 0.000 0.197 52 E C 1.637 178.334 176.600 0.162 0.000 0.997 52 E CA 1.311 57.794 56.400 0.139 0.000 0.810 52 E CB 0.015 29.790 29.700 0.124 0.000 0.738 52 E HN 0.652 nan 8.360 nan 0.000 0.467 53 E N 0.958 121.245 120.200 0.145 0.000 2.031 53 E HA -0.165 4.186 4.350 0.001 0.000 0.193 53 E C 1.808 178.552 176.600 0.240 0.000 0.994 53 E CA 1.112 57.610 56.400 0.164 0.000 0.800 53 E CB -0.342 29.427 29.700 0.116 0.000 0.752 53 E HN 0.326 nan 8.360 nan 0.000 0.447 54 N N 0.653 119.497 118.700 0.241 0.000 2.223 54 N HA -0.119 4.622 4.740 0.001 0.000 0.185 54 N C 1.869 177.635 175.510 0.427 0.000 1.016 54 N CA 0.731 54.007 53.050 0.376 0.000 0.863 54 N CB -0.218 38.458 38.487 0.315 0.000 0.983 54 N HN 0.182 nan 8.380 nan 0.000 0.429 55 R N 0.617 121.298 120.500 0.303 0.000 2.090 55 R HA 0.039 4.380 4.340 0.001 0.000 0.228 55 R C 2.258 178.710 176.300 0.254 0.000 1.110 55 R CA 0.570 56.834 56.100 0.275 0.000 0.973 55 R CB -0.136 30.289 30.300 0.209 0.000 0.869 55 R HN 0.210 nan 8.270 nan 0.000 0.440 56 R N 0.260 120.925 120.500 0.274 0.000 2.081 56 R HA -0.151 4.190 4.340 0.001 0.000 0.235 56 R C 2.064 178.536 176.300 0.287 0.000 1.131 56 R CA 1.423 57.714 56.100 0.319 0.000 0.960 56 R CB -0.288 30.179 30.300 0.278 0.000 0.856 56 R HN 0.126 nan 8.270 nan 0.000 0.436 57 F N 0.455 120.487 119.950 0.137 0.000 2.102 57 F HA -0.263 4.265 4.527 0.001 0.000 0.298 57 F C 2.101 177.799 175.800 -0.169 0.000 1.105 57 F CA 1.666 59.697 58.000 0.051 0.000 1.239 57 F CB -0.653 38.428 39.000 0.136 0.000 0.991 57 F HN 0.082 nan 8.300 nan 0.000 0.474 58 Y N 1.139 121.245 120.300 -0.324 0.000 2.128 58 Y HA -0.218 4.333 4.550 0.001 0.000 0.284 58 Y C 2.470 178.038 175.900 -0.553 0.000 1.154 58 Y CA 1.871 59.523 58.100 -0.746 0.000 1.149 58 Y CB -0.699 37.424 38.460 -0.562 0.000 0.976 58 Y HN -0.099 nan 8.280 nan 0.000 0.505 59 R N 0.500 120.692 120.500 -0.513 0.000 2.081 59 R HA -0.169 4.172 4.340 0.001 0.000 0.235 59 R C 2.453 178.273 176.300 -0.800 0.000 1.131 59 R CA 1.721 57.413 56.100 -0.681 0.000 0.960 59 R CB -0.930 29.082 30.300 -0.480 0.000 0.856 59 R HN 0.620 nan 8.270 nan 0.000 0.436 60 Q N 0.325 119.768 119.800 -0.594 0.000 2.084 60 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 60 Q C 2.014 177.702 176.000 -0.521 0.000 0.978 60 Q CA 1.626 57.163 55.803 -0.444 0.000 0.844 60 Q CB -0.221 28.467 28.738 -0.084 0.000 0.898 60 Q HN 0.432 nan 8.270 nan 0.000 0.426 61 L N 0.267 121.071 121.223 -0.699 0.000 2.043 61 L HA -0.232 4.109 4.340 0.001 0.000 0.212 61 L C 2.141 178.697 176.870 -0.523 0.000 1.075 61 L CA 1.342 55.793 54.840 -0.648 0.000 0.752 61 L CB -0.166 41.419 42.059 -0.790 0.000 0.891 61 L HN 0.344 nan 8.230 nan 0.000 0.432 62 L N -0.723 120.086 121.223 -0.691 0.000 2.044 62 L HA -0.198 4.143 4.340 0.001 0.000 0.205 62 L C 2.504 179.080 176.870 -0.490 0.000 1.075 62 L CA 1.023 55.418 54.840 -0.741 0.000 0.747 62 L CB -0.498 40.980 42.059 -0.970 0.000 0.903 62 L HN 0.289 nan 8.230 nan 0.000 0.435 63 L N -0.343 120.590 121.223 -0.483 0.000 2.191 63 L HA -0.130 4.211 4.340 0.001 0.000 0.212 63 L C 2.115 178.880 176.870 -0.175 0.000 1.103 63 L CA 1.558 56.201 54.840 -0.329 0.000 0.769 63 L CB -0.881 40.896 42.059 -0.470 0.000 0.908 63 L HN 0.449 nan 8.230 nan 0.000 0.438 64 T N -2.856 111.591 114.554 -0.179 0.000 3.186 64 T HA 0.477 4.828 4.350 0.001 0.000 0.257 64 T C 0.681 175.350 174.700 -0.052 0.000 1.029 64 T CA -0.114 61.933 62.100 -0.088 0.000 0.916 64 T CB -0.051 68.768 68.868 -0.082 0.000 1.041 64 T HN 0.170 nan 8.240 nan 0.000 0.562 65 A N 2.474 125.283 122.820 -0.019 0.000 2.507 65 A HA 0.407 4.728 4.320 0.001 0.000 0.235 65 A C 0.544 178.147 177.584 0.031 0.000 1.070 65 A CA -0.332 51.734 52.037 0.048 0.000 0.768 65 A CB -0.332 18.795 19.000 0.212 0.000 1.011 65 A HN 0.802 nan 8.150 nan 0.000 0.502 66 D N 0.430 120.842 120.400 0.021 0.000 2.370 66 D HA -0.003 4.637 4.640 0.001 0.000 0.235 66 D C 0.011 176.315 176.300 0.006 0.000 1.228 66 D CA 0.106 54.112 54.000 0.010 0.000 0.884 66 D CB 0.403 41.208 40.800 0.007 0.000 1.201 66 D HN 0.439 nan 8.370 nan 0.000 0.456 67 D N -0.067 120.335 120.400 0.004 0.000 2.403 67 D HA -0.107 4.534 4.640 0.001 0.000 0.227 67 D C 1.514 177.811 176.300 -0.006 0.000 0.995 67 D CA 0.460 54.461 54.000 0.002 0.000 0.928 67 D CB -0.073 40.729 40.800 0.003 0.000 0.887 67 D HN 0.434 nan 8.370 nan 0.000 0.529 68 R N 0.196 120.687 120.500 -0.014 0.000 2.189 68 R HA -0.065 4.275 4.340 0.001 0.000 0.218 68 R C 2.302 178.579 176.300 -0.040 0.000 1.074 68 R CA 0.599 56.684 56.100 -0.025 0.000 0.991 68 R CB 0.053 30.335 30.300 -0.031 0.000 0.883 68 R HN 0.209 nan 8.270 nan 0.000 0.457 69 V N -1.519 118.367 119.914 -0.048 0.000 2.951 69 V HA -0.050 4.071 4.120 0.001 0.000 0.255 69 V C 1.258 177.344 176.094 -0.014 0.000 1.088 69 V CA 1.158 63.420 62.300 -0.063 0.000 1.109 69 V CB -0.354 31.419 31.823 -0.083 0.000 0.724 69 V HN 0.083 nan 8.190 nan 0.000 0.471 70 N N 2.443 121.142 118.700 -0.002 0.000 2.049 70 N HA -0.117 4.624 4.740 0.001 0.000 0.198 70 N C -0.361 175.151 175.510 0.004 0.000 1.030 70 N CA 2.601 55.654 53.050 0.005 0.000 0.870 70 N CB -1.706 36.784 38.487 0.004 0.000 1.045 70 N HN 0.539 nan 8.380 nan 0.000 0.434 71 P HA 0.164 nan 4.420 nan 0.000 0.241 71 P C 0.411 177.719 177.300 0.013 0.000 1.191 71 P CA 0.660 63.763 63.100 0.004 0.000 0.771 71 P CB 0.086 31.788 31.700 0.004 0.000 0.929 72 C N -0.581 118.731 119.300 0.021 0.000 2.558 72 C HA 0.244 4.705 4.460 0.001 0.000 0.288 72 C C 1.186 176.229 174.990 0.089 0.000 1.338 72 C CA -0.086 58.974 59.018 0.069 0.000 1.760 72 C CB -0.309 27.458 27.740 0.045 0.000 2.159 72 C HN 0.084 nan 8.230 nan 0.000 0.518 73 I N 2.148 122.744 120.570 0.043 0.000 2.307 73 I HA 0.274 4.444 4.170 0.001 0.000 0.289 73 I C 1.296 177.394 176.117 -0.032 0.000 1.021 73 I CA 0.283 61.596 61.300 0.022 0.000 1.224 73 I CB 0.325 38.371 38.000 0.077 0.000 1.376 73 I HN 0.275 nan 8.210 nan 0.000 0.470 74 G N 4.665 113.401 108.800 -0.108 0.000 2.662 74 G HA2 0.348 4.309 3.960 0.001 0.000 0.212 74 G HA3 0.348 4.309 3.960 0.001 0.000 0.212 74 G C 0.601 175.441 174.900 -0.100 0.000 1.141 74 G CA 0.283 45.314 45.100 -0.115 0.000 0.797 74 G HN 0.724 nan 8.290 nan 0.000 0.531 75 G N -1.375 107.373 108.800 -0.086 0.000 2.698 75 G HA2 0.488 4.449 3.960 0.001 0.000 0.293 75 G HA3 0.488 4.449 3.960 0.001 0.000 0.293 75 G C -2.120 172.868 174.900 0.147 0.000 1.437 75 G CA -0.387 44.740 45.100 0.044 0.000 0.852 75 G HN 0.345 nan 8.290 nan 0.000 0.499 76 V N 1.502 121.570 119.914 0.257 0.000 2.569 76 V HA 0.419 4.540 4.120 0.001 0.000 0.301 76 V C -0.246 175.887 176.094 0.066 0.000 1.044 76 V CA -0.564 61.811 62.300 0.125 0.000 0.874 76 V CB 1.576 33.404 31.823 0.008 0.000 1.002 76 V HN 0.676 nan 8.190 nan 0.000 0.424 77 I N 5.924 126.525 120.570 0.052 0.000 2.325 77 I HA 0.437 4.607 4.170 0.001 0.000 0.291 77 I C -0.371 175.689 176.117 -0.096 0.000 1.019 77 I CA -0.128 61.125 61.300 -0.079 0.000 1.302 77 I CB 0.883 38.901 38.000 0.031 0.000 1.401 77 I HN 0.345 nan 8.210 nan 0.000 0.485 78 L N 5.529 126.653 121.223 -0.165 0.000 2.319 78 L HA 0.531 4.871 4.340 0.001 0.000 0.267 78 L C -0.461 176.382 176.870 -0.046 0.000 1.011 78 L CA -0.813 53.964 54.840 -0.105 0.000 0.818 78 L CB 1.964 43.928 42.059 -0.157 0.000 1.316 78 L HN 0.397 nan 8.230 nan 0.000 0.432 79 F N -0.246 119.648 119.950 -0.094 0.000 2.377 79 F HA 0.235 4.763 4.527 0.001 0.000 0.328 79 F C 1.453 177.251 175.800 -0.004 0.000 1.094 79 F CA -0.069 57.910 58.000 -0.034 0.000 1.093 79 F CB 0.839 39.849 39.000 0.017 0.000 1.214 79 F HN 0.549 nan 8.300 nan 0.000 0.518 80 H N 1.871 120.351 119.070 -0.984 0.000 2.272 80 H HA -0.266 4.291 4.556 0.001 0.000 0.289 80 H C 2.160 177.380 175.328 -0.180 0.000 1.100 80 H CA 2.726 58.444 56.048 -0.550 0.000 1.209 80 H CB -0.151 29.270 29.762 -0.569 0.000 1.348 80 H HN 0.837 nan 8.280 nan 0.000 0.481 81 E N -1.003 119.189 120.200 -0.013 0.000 2.086 81 E HA -0.228 4.123 4.350 0.001 0.000 0.200 81 E C 2.002 178.722 176.600 0.200 0.000 1.012 81 E CA 2.182 58.742 56.400 0.266 0.000 0.812 81 E CB -0.140 29.831 29.700 0.451 0.000 0.743 81 E HN 0.644 nan 8.360 nan 0.000 0.453 82 T N 1.502 116.173 114.554 0.195 0.000 2.833 82 T HA -0.162 4.189 4.350 0.001 0.000 0.269 82 T C 1.784 176.545 174.700 0.101 0.000 1.054 82 T CA 1.031 63.253 62.100 0.203 0.000 1.135 82 T CB -0.284 68.671 68.868 0.146 0.000 0.869 82 T HN 0.145 nan 8.240 nan 0.000 0.466 83 L N 0.336 121.465 121.223 -0.157 0.000 2.187 83 L HA -0.068 4.273 4.340 0.001 0.000 0.213 83 L C 1.006 177.541 176.870 -0.559 0.000 1.100 83 L CA 1.629 56.216 54.840 -0.421 0.000 0.765 83 L CB -0.531 41.089 42.059 -0.732 0.000 0.904 83 L HN 0.304 nan 8.230 nan 0.000 0.437 84 Y N -1.131 119.130 120.300 -0.065 0.000 2.607 84 Y HA 0.356 4.907 4.550 0.001 0.000 0.266 84 Y C 0.754 176.606 175.900 -0.080 0.000 1.178 84 Y CA -0.662 57.397 58.100 -0.069 0.000 1.226 84 Y CB -0.171 38.240 38.460 -0.080 0.000 1.144 84 Y HN 0.241 nan 8.280 nan 0.000 0.528 85 Q N 0.541 120.327 119.800 -0.023 0.000 2.193 85 Q HA 0.516 4.857 4.340 0.001 0.000 0.246 85 Q C -0.553 175.029 176.000 -0.696 0.000 0.959 85 Q CA -0.859 54.801 55.803 -0.237 0.000 0.904 85 Q CB 1.906 30.578 28.738 -0.110 0.000 1.238 85 Q HN 0.145 nan 8.270 nan 0.000 0.469 86 K N -0.072 119.868 120.400 -0.766 0.000 2.395 86 K HA 0.671 4.992 4.320 0.001 0.000 0.247 86 K C -1.015 175.124 176.600 -0.768 0.000 0.973 86 K CA -0.750 55.090 56.287 -0.745 0.000 0.828 86 K CB 1.906 34.222 32.500 -0.306 0.000 1.272 86 K HN 0.637 nan 8.250 nan 0.000 0.439 87 A N 0.753 123.310 122.820 -0.437 0.000 2.296 87 A HA 0.085 4.406 4.320 0.001 0.000 0.264 87 A C 0.474 178.032 177.584 -0.043 0.000 1.097 87 A CA -0.138 51.858 52.037 -0.068 0.000 0.811 87 A CB 0.044 19.101 19.000 0.096 0.000 1.072 87 A HN 0.845 nan 8.150 nan 0.000 0.495 88 D N 0.365 120.786 120.400 0.034 0.000 2.158 88 D HA -0.176 4.464 4.640 0.001 0.000 0.197 88 D C 1.000 177.312 176.300 0.020 0.000 0.995 88 D CA 1.887 55.912 54.000 0.042 0.000 0.846 88 D CB -0.260 40.589 40.800 0.082 0.000 0.941 88 D HN 0.749 nan 8.370 nan 0.000 0.456 89 D N -0.705 119.705 120.400 0.016 0.000 2.363 89 D HA 0.034 4.675 4.640 0.001 0.000 0.226 89 D C 1.587 177.884 176.300 -0.006 0.000 1.020 89 D CA 0.979 54.985 54.000 0.010 0.000 0.892 89 D CB -0.157 40.652 40.800 0.016 0.000 0.900 89 D HN 0.290 nan 8.370 nan 0.000 0.531 90 G N 0.095 108.879 108.800 -0.027 0.000 2.213 90 G HA2 -0.304 3.657 3.960 0.001 0.000 0.236 90 G HA3 -0.304 3.657 3.960 0.001 0.000 0.236 90 G C 0.290 175.157 174.900 -0.055 0.000 0.991 90 G CA -0.163 44.912 45.100 -0.042 0.000 0.629 90 G HN 0.441 nan 8.290 nan 0.000 0.517 91 R N 1.422 121.896 120.500 -0.043 0.000 2.401 91 R HA 0.360 4.701 4.340 0.001 0.000 0.299 91 R C -2.445 173.809 176.300 -0.077 0.000 1.064 91 R CA -1.361 54.719 56.100 -0.033 0.000 1.000 91 R CB 0.413 30.716 30.300 0.004 0.000 0.973 91 R HN 0.154 nan 8.270 nan 0.000 0.438 92 P HA -0.058 nan 4.420 nan 0.000 0.268 92 P C 0.232 177.526 177.300 -0.010 0.000 1.205 92 P CA 0.050 63.090 63.100 -0.100 0.000 0.771 92 P CB 0.349 32.020 31.700 -0.047 0.000 0.858 93 F N 4.098 124.011 119.950 -0.062 0.000 2.115 93 F HA -0.140 4.388 4.527 0.001 0.000 0.300 93 F C -0.480 175.267 175.800 -0.088 0.000 1.092 93 F CA 1.706 59.657 58.000 -0.082 0.000 1.245 93 F CB -2.740 36.200 39.000 -0.100 0.000 0.995 93 F HN 0.438 nan 8.300 nan 0.000 0.481 94 P HA -0.214 nan 4.420 nan 0.000 0.216 94 P C 1.755 179.066 177.300 0.019 0.000 1.150 94 P CA 1.755 64.858 63.100 0.004 0.000 0.837 94 P CB -0.181 31.487 31.700 -0.053 0.000 0.786 95 Q N -0.251 119.565 119.800 0.027 0.000 2.084 95 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 95 Q C 1.872 177.893 176.000 0.034 0.000 0.978 95 Q CA 1.471 57.288 55.803 0.024 0.000 0.844 95 Q CB -0.433 28.316 28.738 0.017 0.000 0.898 95 Q HN 0.025 nan 8.270 nan 0.000 0.426 96 V N 1.017 120.968 119.914 0.062 0.000 2.343 96 V HA -0.292 3.829 4.120 0.001 0.000 0.247 96 V C 2.269 178.378 176.094 0.026 0.000 1.051 96 V CA 1.711 64.045 62.300 0.058 0.000 1.036 96 V CB -0.492 31.398 31.823 0.111 0.000 0.654 96 V HN 0.395 nan 8.190 nan 0.000 0.451 97 I N -0.342 120.238 120.570 0.017 0.000 2.142 97 I HA -0.264 3.907 4.170 0.001 0.000 0.240 97 I C 2.567 178.692 176.117 0.013 0.000 1.078 97 I CA 1.731 63.031 61.300 -0.000 0.000 1.343 97 I CB -0.473 37.519 38.000 -0.012 0.000 1.046 97 I HN 0.266 nan 8.210 nan 0.000 0.405 98 K N 0.464 120.873 120.400 0.016 0.000 2.097 98 K HA -0.111 4.209 4.320 0.001 0.000 0.206 98 K C 2.241 178.851 176.600 0.016 0.000 1.049 98 K CA 1.559 57.857 56.287 0.018 0.000 0.933 98 K CB -0.228 32.282 32.500 0.018 0.000 0.717 98 K HN 0.165 nan 8.250 nan 0.000 0.442 99 S N 1.245 116.954 115.700 0.016 0.000 2.419 99 S HA -0.091 4.379 4.470 0.001 0.000 0.233 99 S C 1.278 175.885 174.600 0.012 0.000 1.016 99 S CA 1.231 59.439 58.200 0.014 0.000 0.974 99 S CB -0.029 63.180 63.200 0.015 0.000 0.786 99 S HN 0.286 nan 8.310 nan 0.000 0.492 100 K N 0.385 120.793 120.400 0.013 0.000 2.437 100 K HA 0.246 4.566 4.320 0.001 0.000 0.198 100 K C 1.092 177.698 176.600 0.011 0.000 1.024 100 K CA 0.383 56.677 56.287 0.012 0.000 1.148 100 K CB 0.250 32.758 32.500 0.013 0.000 0.860 100 K HN 0.365 nan 8.250 nan 0.000 0.515 101 G N 1.008 109.814 108.800 0.011 0.000 2.143 101 G HA2 -0.236 3.725 3.960 0.001 0.000 0.249 101 G HA3 -0.236 3.725 3.960 0.001 0.000 0.249 101 G C 0.286 175.192 174.900 0.010 0.000 0.981 101 G CA -0.125 44.980 45.100 0.009 0.000 0.665 101 G HN 0.494 nan 8.290 nan 0.000 0.528 102 G N -1.142 107.668 108.800 0.017 0.000 2.437 102 G HA2 0.693 4.654 3.960 0.001 0.000 0.319 102 G HA3 0.693 4.654 3.960 0.001 0.000 0.319 102 G C -0.140 174.788 174.900 0.048 0.000 1.158 102 G CA -0.109 45.006 45.100 0.025 0.000 0.899 102 G HN 0.855 nan 8.290 nan 0.000 0.502 103 V N 0.764 120.726 119.914 0.080 0.000 2.567 103 V HA 0.293 4.414 4.120 0.001 0.000 0.289 103 V C 0.273 176.525 176.094 0.263 0.000 1.049 103 V CA -0.605 61.789 62.300 0.156 0.000 0.969 103 V CB 1.584 33.501 31.823 0.155 0.000 0.995 103 V HN 0.475 nan 8.190 nan 0.000 0.471 104 V N 3.719 123.721 119.914 0.148 0.000 2.465 104 V HA 0.693 4.814 4.120 0.001 0.000 0.279 104 V C 0.765 176.656 176.094 -0.339 0.000 1.045 104 V CA 0.038 62.322 62.300 -0.026 0.000 0.938 104 V CB 1.174 32.947 31.823 -0.084 0.000 0.986 104 V HN 1.016 nan 8.190 nan 0.000 0.467 105 G N 3.481 111.810 108.800 -0.785 0.000 2.473 105 G HA2 0.746 4.707 3.960 0.001 0.000 0.321 105 G HA3 0.746 4.707 3.960 0.001 0.000 0.321 105 G C -1.600 172.833 174.900 -0.778 0.000 1.200 105 G CA -0.567 43.561 45.100 -1.620 0.000 0.963 105 G HN 0.587 nan 8.290 nan 0.000 0.483 106 I N -0.199 119.981 120.570 -0.651 0.000 2.569 106 I HA 0.427 4.598 4.170 0.001 0.000 0.290 106 I C -0.193 175.738 176.117 -0.311 0.000 1.088 106 I CA -1.193 59.806 61.300 -0.501 0.000 1.047 106 I CB 2.044 39.588 38.000 -0.760 0.000 1.237 106 I HN 0.409 nan 8.210 nan 0.000 0.421 107 K N 6.244 126.520 120.400 -0.206 0.000 2.368 107 K HA 0.337 4.658 4.320 0.001 0.000 0.282 107 K C 0.285 176.850 176.600 -0.058 0.000 1.035 107 K CA 0.163 56.409 56.287 -0.068 0.000 0.973 107 K CB 0.881 33.397 32.500 0.027 0.000 0.957 107 K HN 0.631 nan 8.250 nan 0.000 0.474 108 V N -0.028 119.910 119.914 0.041 0.000 3.502 108 V HA 0.096 4.216 4.120 0.001 0.000 0.288 108 V C 0.105 176.234 176.094 0.059 0.000 1.461 108 V CA -0.005 62.384 62.300 0.148 0.000 1.029 108 V CB -0.410 31.621 31.823 0.346 0.000 0.843 108 V HN 0.826 nan 8.190 nan 0.000 0.438 109 D N 0.820 121.083 120.400 -0.228 0.000 2.358 109 D HA 0.237 4.878 4.640 0.001 0.000 0.244 109 D C 0.227 176.280 176.300 -0.411 0.000 1.163 109 D CA -0.306 53.224 54.000 -0.783 0.000 0.945 109 D CB 0.828 40.745 40.800 -1.472 0.000 1.152 109 D HN 0.234 nan 8.370 nan 0.000 0.451 110 K N 0.581 120.726 120.400 -0.424 0.000 2.832 110 K HA 0.438 4.758 4.320 0.001 0.000 0.211 110 K C 0.151 176.637 176.600 -0.189 0.000 1.112 110 K CA -0.301 55.869 56.287 -0.195 0.000 1.108 110 K CB 0.536 32.974 32.500 -0.104 0.000 0.899 110 K HN 0.738 nan 8.250 nan 0.000 0.464 111 G N 0.703 109.346 108.800 -0.261 0.000 2.795 111 G HA2 -0.239 3.722 3.960 0.001 0.000 0.664 111 G HA3 -0.239 3.722 3.960 0.001 0.000 0.664 111 G C -0.258 174.533 174.900 -0.182 0.000 1.381 111 G CA -0.539 44.447 45.100 -0.191 0.000 0.853 111 G HN 0.228 nan 8.290 nan 0.000 0.545 112 V N -1.723 118.119 119.914 -0.120 0.000 2.785 112 V HA 0.870 4.990 4.120 0.001 0.000 0.300 112 V C 0.980 177.047 176.094 -0.045 0.000 1.062 112 V CA 0.082 62.335 62.300 -0.077 0.000 1.029 112 V CB 1.200 32.992 31.823 -0.052 0.000 1.024 112 V HN 2.227 nan 8.190 nan 0.000 0.477 113 V N -0.047 119.854 119.914 -0.021 0.000 2.876 113 V HA 0.739 4.860 4.120 0.001 0.000 0.312 113 V C -2.676 173.421 176.094 0.004 0.000 1.085 113 V CA -2.266 60.030 62.300 -0.007 0.000 0.945 113 V CB 1.757 33.581 31.823 0.002 0.000 1.017 113 V HN 0.889 nan 8.190 nan 0.000 0.428 114 P HA 0.298 nan 4.420 nan 0.000 0.271 114 P C -0.788 176.522 177.300 0.016 0.000 1.216 114 P CA -0.102 63.004 63.100 0.011 0.000 0.776 114 P CB 1.159 32.865 31.700 0.009 0.000 0.881 115 L N 2.504 123.738 121.223 0.018 0.000 2.259 115 L HA 0.379 4.720 4.340 0.001 0.000 0.288 115 L C 0.995 177.877 176.870 0.019 0.000 1.051 115 L CA -0.848 54.005 54.840 0.021 0.000 0.824 115 L CB 0.865 42.938 42.059 0.023 0.000 1.206 115 L HN 0.431 nan 8.230 nan 0.000 0.429 116 A N 2.644 125.474 122.820 0.017 0.000 2.531 116 A HA 0.419 4.740 4.320 0.001 0.000 0.236 116 A C 1.291 178.885 177.584 0.016 0.000 1.062 116 A CA 0.718 52.764 52.037 0.016 0.000 0.760 116 A CB 0.028 19.036 19.000 0.014 0.000 0.995 116 A HN 1.133 nan 8.150 nan 0.000 0.501 117 G N 1.008 109.817 108.800 0.015 0.000 2.143 117 G HA2 -0.098 3.863 3.960 0.001 0.000 0.249 117 G HA3 -0.098 3.863 3.960 0.001 0.000 0.249 117 G C 0.422 175.331 174.900 0.016 0.000 0.981 117 G CA 1.235 46.343 45.100 0.013 0.000 0.665 117 G HN 2.330 nan 8.290 nan 0.000 0.528 118 T N -2.941 111.626 114.554 0.022 0.000 2.930 118 T HA 0.562 4.912 4.350 0.001 0.000 0.290 118 T C 0.068 174.792 174.700 0.039 0.000 1.052 118 T CA -0.148 61.970 62.100 0.031 0.000 1.017 118 T CB 1.885 70.771 68.868 0.030 0.000 1.137 118 T HN 0.233 nan 8.240 nan 0.000 0.511 119 N N 0.289 119.022 118.700 0.055 0.000 3.050 119 N HA 0.324 5.064 4.740 0.001 0.000 0.289 119 N C 1.158 176.693 175.510 0.042 0.000 1.209 119 N CA 0.310 53.397 53.050 0.062 0.000 1.154 119 N CB -0.871 37.677 38.487 0.101 0.000 1.444 119 N HN 1.157 nan 8.380 nan 0.000 0.529 120 G N 1.366 110.185 108.800 0.032 0.000 2.198 120 G HA2 -0.273 3.687 3.960 0.001 0.000 0.260 120 G HA3 -0.273 3.687 3.960 0.001 0.000 0.260 120 G C -0.215 174.698 174.900 0.022 0.000 1.025 120 G CA 0.065 45.180 45.100 0.024 0.000 0.769 120 G HN 0.600 nan 8.290 nan 0.000 0.507 121 E N -0.095 120.119 120.200 0.024 0.000 2.280 121 E HA 0.665 5.015 4.350 0.001 0.000 0.264 121 E C 0.727 177.338 176.600 0.019 0.000 1.064 121 E CA 0.125 56.538 56.400 0.022 0.000 0.900 121 E CB 1.123 30.839 29.700 0.025 0.000 1.123 121 E HN 0.458 nan 8.360 nan 0.000 0.418 122 T N -2.056 112.509 114.554 0.018 0.000 2.838 122 T HA 0.569 4.920 4.350 0.001 0.000 0.292 122 T C -0.284 174.431 174.700 0.026 0.000 1.113 122 T CA -0.769 61.341 62.100 0.017 0.000 1.008 122 T CB 1.971 70.843 68.868 0.007 0.000 1.259 122 T HN 0.387 nan 8.240 nan 0.000 0.520 123 T N -0.630 113.943 114.554 0.031 0.000 2.831 123 T HA 0.717 5.067 4.350 0.001 0.000 0.287 123 T C -1.114 173.617 174.700 0.050 0.000 1.070 123 T CA -0.429 61.705 62.100 0.056 0.000 1.010 123 T CB 1.704 70.612 68.868 0.067 0.000 1.264 123 T HN 0.875 nan 8.240 nan 0.000 0.532 124 T N 1.993 116.612 114.554 0.107 0.000 2.887 124 T HA 0.585 4.936 4.350 0.001 0.000 0.288 124 T C -0.773 173.993 174.700 0.110 0.000 1.021 124 T CA -0.730 61.383 62.100 0.021 0.000 1.000 124 T CB 1.577 70.397 68.868 -0.080 0.000 1.034 124 T HN 0.726 nan 8.240 nan 0.000 0.467 125 Q N 0.523 120.287 119.800 -0.059 0.000 2.240 125 Q HA 0.782 5.122 4.340 0.001 0.000 0.260 125 Q C 0.446 176.385 176.000 -0.103 0.000 1.018 125 Q CA -1.059 54.767 55.803 0.038 0.000 0.898 125 Q CB 1.609 30.355 28.738 0.014 0.000 1.301 125 Q HN 0.861 nan 8.270 nan 0.000 0.469 126 G N -0.185 108.705 108.800 0.150 0.000 2.559 126 G HA2 -0.148 3.812 3.960 0.001 0.000 0.202 126 G HA3 -0.148 3.812 3.960 0.001 0.000 0.202 126 G C 0.411 175.565 174.900 0.424 0.000 0.992 126 G CA -0.014 45.183 45.100 0.161 0.000 0.764 126 G HN 0.493 nan 8.290 nan 0.000 0.525 127 L N 0.808 122.285 121.223 0.423 0.000 2.217 127 L HA 0.166 4.507 4.340 0.001 0.000 0.211 127 L C 0.520 177.492 176.870 0.169 0.000 1.107 127 L CA 0.377 55.380 54.840 0.272 0.000 0.783 127 L CB -0.315 41.846 42.059 0.170 0.000 0.919 127 L HN 0.059 nan 8.230 nan 0.000 0.442 128 D N 1.275 121.758 120.400 0.137 0.000 2.472 128 D HA 0.171 4.812 4.640 0.001 0.000 0.248 128 D C 1.271 177.619 176.300 0.079 0.000 1.174 128 D CA 1.180 55.233 54.000 0.088 0.000 0.883 128 D CB 0.750 41.590 40.800 0.066 0.000 1.149 128 D HN 0.297 nan 8.370 nan 0.000 0.488 129 G N 2.129 110.964 108.800 0.060 0.000 2.180 129 G HA2 -0.354 3.606 3.960 0.001 0.000 0.263 129 G HA3 -0.354 3.606 3.960 0.001 0.000 0.263 129 G C 1.034 175.969 174.900 0.059 0.000 0.989 129 G CA 0.608 45.734 45.100 0.043 0.000 0.692 129 G HN 0.519 nan 8.290 nan 0.000 0.526 130 L N 1.065 122.347 121.223 0.100 0.000 2.083 130 L HA 0.082 4.422 4.340 0.001 0.000 0.209 130 L C 2.728 179.658 176.870 0.100 0.000 1.083 130 L CA 3.065 57.989 54.840 0.140 0.000 0.752 130 L CB -0.798 41.382 42.059 0.202 0.000 0.899 130 L HN 0.390 nan 8.230 nan 0.000 0.433 131 S N -0.722 115.017 115.700 0.066 0.000 2.353 131 S HA -0.231 4.240 4.470 0.001 0.000 0.222 131 S C 1.871 176.486 174.600 0.025 0.000 1.035 131 S CA 1.627 59.853 58.200 0.044 0.000 1.025 131 S CB -0.258 62.959 63.200 0.029 0.000 0.902 131 S HN 0.605 nan 8.310 nan 0.000 0.440 132 E N 0.906 121.111 120.200 0.008 0.000 2.110 132 E HA -0.060 4.291 4.350 0.001 0.000 0.193 132 E C 2.353 178.914 176.600 -0.064 0.000 0.988 132 E CA 1.104 57.491 56.400 -0.021 0.000 0.804 132 E CB -0.200 29.485 29.700 -0.025 0.000 0.745 132 E HN 0.489 nan 8.360 nan 0.000 0.458 133 R N -0.418 120.037 120.500 -0.074 0.000 2.075 133 R HA -0.056 4.284 4.340 0.001 0.000 0.232 133 R C 2.394 178.566 176.300 -0.214 0.000 1.126 133 R CA 1.351 57.312 56.100 -0.233 0.000 0.963 133 R CB -0.628 29.604 30.300 -0.114 0.000 0.858 133 R HN 0.246 nan 8.270 nan 0.000 0.435 134 C N 0.162 119.495 119.300 0.055 0.000 2.429 134 C HA -0.056 4.405 4.460 0.001 0.000 0.277 134 C C 2.931 177.978 174.990 0.095 0.000 1.262 134 C CA 0.801 59.921 59.018 0.170 0.000 1.733 134 C CB -0.893 26.933 27.740 0.143 0.000 2.010 134 C HN 0.600 nan 8.230 nan 0.000 0.483 135 A N -0.243 122.595 122.820 0.030 0.000 1.933 135 A HA -0.233 4.088 4.320 0.001 0.000 0.218 135 A C 2.060 179.650 177.584 0.011 0.000 1.175 135 A CA 2.075 54.125 52.037 0.022 0.000 0.628 135 A CB -0.619 18.385 19.000 0.006 0.000 0.814 135 A HN 0.587 nan 8.150 nan 0.000 0.444 136 Q N -1.209 118.561 119.800 -0.051 0.000 2.079 136 Q HA -0.149 4.192 4.340 0.001 0.000 0.200 136 Q C 1.702 177.722 176.000 0.033 0.000 0.974 136 Q CA 1.891 57.659 55.803 -0.058 0.000 0.840 136 Q CB -0.551 28.087 28.738 -0.166 0.000 0.898 136 Q HN 0.680 nan 8.270 nan 0.000 0.430 137 Y N 0.267 120.607 120.300 0.068 0.000 2.224 137 Y HA -0.123 4.428 4.550 0.001 0.000 0.289 137 Y C 2.172 178.069 175.900 -0.005 0.000 1.146 137 Y CA 1.439 59.553 58.100 0.023 0.000 1.182 137 Y CB -0.535 37.928 38.460 0.005 0.000 0.983 137 Y HN 0.120 nan 8.280 nan 0.000 0.524 138 K N 1.138 121.638 120.400 0.167 0.000 2.026 138 K HA -0.184 4.137 4.320 0.001 0.000 0.208 138 K C 2.114 178.756 176.600 0.070 0.000 1.048 138 K CA 1.727 58.072 56.287 0.095 0.000 0.929 138 K CB -0.297 32.249 32.500 0.076 0.000 0.713 138 K HN 0.168 nan 8.250 nan 0.000 0.439 139 K N -0.018 120.422 120.400 0.067 0.000 2.209 139 K HA -0.134 4.186 4.320 0.001 0.000 0.204 139 K C 0.212 176.850 176.600 0.062 0.000 1.048 139 K CA 1.746 58.066 56.287 0.054 0.000 0.940 139 K CB -0.014 32.514 32.500 0.046 0.000 0.729 139 K HN 0.177 nan 8.250 nan 0.000 0.451 140 D N -0.870 119.581 120.400 0.085 0.000 2.336 140 D HA 0.112 4.753 4.640 0.001 0.000 0.228 140 D C 0.765 177.060 176.300 -0.007 0.000 1.120 140 D CA 0.759 54.801 54.000 0.070 0.000 0.839 140 D CB 0.932 41.824 40.800 0.154 0.000 0.932 140 D HN 0.518 nan 8.370 nan 0.000 0.509 141 G N 0.245 109.047 108.800 0.004 0.000 2.218 141 G HA2 -0.163 3.798 3.960 0.001 0.000 0.216 141 G HA3 -0.163 3.798 3.960 0.001 0.000 0.216 141 G C 0.542 175.422 174.900 -0.035 0.000 0.994 141 G CA -0.061 45.026 45.100 -0.021 0.000 0.637 141 G HN 0.558 nan 8.290 nan 0.000 0.505 142 A N 0.256 123.050 122.820 -0.043 0.000 2.363 142 A HA 0.641 4.962 4.320 0.001 0.000 0.270 142 A C 0.700 178.280 177.584 -0.006 0.000 1.121 142 A CA 0.591 52.577 52.037 -0.085 0.000 0.800 142 A CB 0.510 19.413 19.000 -0.161 0.000 1.052 142 A HN 0.118 nan 8.150 nan 0.000 0.493 143 D N 0.133 120.550 120.400 0.029 0.000 2.479 143 D HA 0.213 4.853 4.640 0.001 0.000 0.216 143 D C -0.358 176.077 176.300 0.226 0.000 1.110 143 D CA 0.835 54.912 54.000 0.128 0.000 0.841 143 D CB 0.422 41.317 40.800 0.159 0.000 1.040 143 D HN 0.543 nan 8.370 nan 0.000 0.505 144 F N 0.042 119.993 119.950 0.001 0.000 2.643 144 F HA 0.802 5.330 4.527 0.001 0.000 0.314 144 F C -1.416 174.400 175.800 0.026 0.000 1.096 144 F CA -1.591 56.415 58.000 0.010 0.000 0.953 144 F CB 1.195 40.193 39.000 -0.003 0.000 1.345 144 F HN -0.191 nan 8.300 nan 0.000 0.468 145 A N 1.749 124.680 122.820 0.186 0.000 2.479 145 A HA 0.807 5.128 4.320 0.001 0.000 0.296 145 A C -1.608 176.163 177.584 0.311 0.000 1.121 145 A CA -0.896 51.218 52.037 0.129 0.000 0.743 145 A CB 2.054 21.208 19.000 0.256 0.000 1.323 145 A HN 0.867 nan 8.150 nan 0.000 0.415 146 K N 1.037 121.571 120.400 0.223 0.000 2.378 146 K HA 0.418 4.739 4.320 0.001 0.000 0.252 146 K C -2.207 174.457 176.600 0.108 0.000 0.931 146 K CA -0.342 56.068 56.287 0.204 0.000 0.794 146 K CB 1.816 34.384 32.500 0.113 0.000 1.181 146 K HN 0.819 nan 8.250 nan 0.000 0.425 147 W N 6.297 127.431 121.300 -0.277 0.000 2.968 147 W HA 0.356 5.017 4.660 0.001 0.000 0.337 147 W C -1.568 174.773 176.519 -0.297 0.000 1.060 147 W CA -0.554 56.477 57.345 -0.524 0.000 1.240 147 W CB 1.203 29.771 29.460 -1.485 0.000 1.370 147 W HN 0.724 nan 8.180 nan 0.000 0.459 148 R N 5.155 125.539 120.500 -0.194 0.000 2.295 148 R HA 0.613 4.954 4.340 0.001 0.000 0.324 148 R C -1.117 175.149 176.300 -0.057 0.000 0.968 148 R CA -0.018 56.044 56.100 -0.063 0.000 0.837 148 R CB 0.962 31.213 30.300 -0.081 0.000 1.133 148 R HN 0.450 nan 8.270 nan 0.000 0.450 149 C N 3.713 123.059 119.300 0.077 0.000 2.391 149 C HA 0.647 5.108 4.460 0.001 0.000 0.339 149 C C -0.554 174.456 174.990 0.033 0.000 1.205 149 C CA -0.524 58.542 59.018 0.080 0.000 1.937 149 C CB 1.637 29.455 27.740 0.131 0.000 2.341 149 C HN 0.562 nan 8.230 nan 0.000 0.516 150 V N 4.176 124.103 119.914 0.021 0.000 2.531 150 V HA 0.564 4.685 4.120 0.001 0.000 0.301 150 V C -0.483 175.619 176.094 0.014 0.000 1.034 150 V CA -0.305 62.004 62.300 0.014 0.000 0.865 150 V CB 1.418 33.243 31.823 0.003 0.000 0.995 150 V HN 0.686 nan 8.190 nan 0.000 0.424 151 L N 4.689 125.919 121.223 0.011 0.000 2.341 151 L HA 0.747 5.088 4.340 0.001 0.000 0.267 151 L C -0.422 176.448 176.870 -0.001 0.000 1.009 151 L CA -0.808 54.036 54.840 0.005 0.000 0.819 151 L CB 2.466 44.525 42.059 0.000 0.000 1.323 151 L HN 0.731 nan 8.230 nan 0.000 0.425 152 K N 1.408 121.804 120.400 -0.006 0.000 2.371 152 K HA 0.656 4.976 4.320 0.001 0.000 0.251 152 K C -1.256 175.317 176.600 -0.044 0.000 0.934 152 K CA -0.698 55.581 56.287 -0.014 0.000 0.798 152 K CB 2.427 34.930 32.500 0.004 0.000 1.204 152 K HN 0.419 nan 8.250 nan 0.000 0.427 153 I N 2.472 122.984 120.570 -0.097 0.000 2.312 153 I HA 0.373 4.544 4.170 0.001 0.000 0.291 153 I C 0.264 176.323 176.117 -0.097 0.000 1.031 153 I CA -0.039 61.154 61.300 -0.177 0.000 1.293 153 I CB 1.245 38.930 38.000 -0.525 0.000 1.403 153 I HN 0.952 nan 8.210 nan 0.000 0.484 154 G N 3.848 112.609 108.800 -0.065 0.000 2.827 154 G HA2 0.238 4.199 3.960 0.001 0.000 0.296 154 G HA3 0.238 4.199 3.960 0.001 0.000 0.296 154 G C 0.115 174.964 174.900 -0.085 0.000 1.362 154 G CA -0.224 44.843 45.100 -0.055 0.000 0.809 154 G HN 0.450 nan 8.290 nan 0.000 0.522 155 E N -0.733 119.358 120.200 -0.180 0.000 2.110 155 E HA -0.095 4.256 4.350 0.001 0.000 0.193 155 E C 1.106 177.557 176.600 -0.247 0.000 0.988 155 E CA 1.580 57.800 56.400 -0.300 0.000 0.804 155 E CB 0.042 29.408 29.700 -0.557 0.000 0.745 155 E HN 0.446 nan 8.360 nan 0.000 0.458 156 H N -1.388 117.690 119.070 0.012 0.000 2.662 156 H HA 0.301 4.858 4.556 0.001 0.000 0.268 156 H C -0.316 175.018 175.328 0.011 0.000 1.152 156 H CA 0.612 56.668 56.048 0.013 0.000 1.072 156 H CB -0.068 29.701 29.762 0.013 0.000 1.660 156 H HN 0.107 nan 8.280 nan 0.000 0.584 157 T N -1.162 113.435 114.554 0.073 0.000 2.903 157 T HA 0.426 4.777 4.350 0.001 0.000 0.299 157 T C -3.234 171.473 174.700 0.012 0.000 1.093 157 T CA -2.266 59.859 62.100 0.043 0.000 1.002 157 T CB 3.411 72.295 68.868 0.027 0.000 1.127 157 T HN -0.175 nan 8.240 nan 0.000 0.488 158 P HA 0.235 nan 4.420 nan 0.000 0.282 158 P C 0.271 177.591 177.300 0.033 0.000 1.262 158 P CA -0.197 62.914 63.100 0.018 0.000 0.773 158 P CB 0.822 32.524 31.700 0.004 0.000 0.879 159 S N 2.499 118.222 115.700 0.039 0.000 2.600 159 S HA 0.287 4.758 4.470 0.001 0.000 0.265 159 S C 1.664 176.280 174.600 0.028 0.000 1.325 159 S CA 0.002 58.227 58.200 0.040 0.000 1.002 159 S CB 0.426 63.649 63.200 0.040 0.000 0.921 159 S HN 0.501 nan 8.310 nan 0.000 0.554 160 A N 0.866 123.702 122.820 0.026 0.000 1.940 160 A HA -0.051 4.270 4.320 0.001 0.000 0.219 160 A C 2.038 179.631 177.584 0.016 0.000 1.176 160 A CA 1.646 53.695 52.037 0.019 0.000 0.631 160 A CB -1.046 17.965 19.000 0.019 0.000 0.814 160 A HN 0.963 nan 8.150 nan 0.000 0.446 161 L N -0.194 121.039 121.223 0.018 0.000 1.994 161 L HA -0.060 4.280 4.340 0.001 0.000 0.208 161 L C 2.649 179.530 176.870 0.018 0.000 1.071 161 L CA 2.406 57.257 54.840 0.018 0.000 0.745 161 L CB -0.936 41.134 42.059 0.018 0.000 0.892 161 L HN 0.322 nan 8.230 nan 0.000 0.431 162 A N -0.269 122.563 122.820 0.020 0.000 1.902 162 A HA -0.177 4.144 4.320 0.001 0.000 0.217 162 A C 2.281 179.874 177.584 0.015 0.000 1.181 162 A CA 2.136 54.185 52.037 0.020 0.000 0.623 162 A CB -0.911 18.102 19.000 0.021 0.000 0.818 162 A HN 0.552 nan 8.150 nan 0.000 0.443 163 I N -0.983 119.593 120.570 0.010 0.000 2.142 163 I HA -0.271 3.900 4.170 0.001 0.000 0.240 163 I C 2.775 178.890 176.117 -0.003 0.000 1.078 163 I CA 1.681 62.981 61.300 0.000 0.000 1.343 163 I CB -0.340 37.658 38.000 -0.003 0.000 1.046 163 I HN 0.400 nan 8.210 nan 0.000 0.405 164 M N 0.852 120.454 119.600 0.003 0.000 2.086 164 M HA -0.242 4.238 4.480 0.001 0.000 0.261 164 M C 2.232 178.535 176.300 0.005 0.000 1.067 164 M CA 2.136 57.439 55.300 0.004 0.000 1.116 164 M CB -0.615 31.991 32.600 0.010 0.000 1.348 164 M HN 0.171 nan 8.290 nan 0.000 0.407 165 E N 0.795 121.003 120.200 0.013 0.000 2.047 165 E HA -0.160 4.191 4.350 0.001 0.000 0.191 165 E C 1.620 178.230 176.600 0.016 0.000 0.987 165 E CA 1.892 58.303 56.400 0.019 0.000 0.799 165 E CB -0.515 29.202 29.700 0.028 0.000 0.752 165 E HN 0.559 nan 8.360 nan 0.000 0.449 166 N N 0.060 118.771 118.700 0.018 0.000 2.188 166 N HA -0.118 4.622 4.740 0.001 0.000 0.184 166 N C 1.660 177.158 175.510 -0.020 0.000 1.018 166 N CA 1.341 54.406 53.050 0.025 0.000 0.858 166 N CB -0.216 38.289 38.487 0.031 0.000 0.989 166 N HN 0.319 nan 8.380 nan 0.000 0.426 167 A N 1.281 124.076 122.820 -0.043 0.000 1.930 167 A HA -0.152 4.169 4.320 0.001 0.000 0.217 167 A C 2.110 179.617 177.584 -0.128 0.000 1.175 167 A CA 1.509 53.493 52.037 -0.089 0.000 0.627 167 A CB -0.680 18.276 19.000 -0.073 0.000 0.815 167 A HN 0.299 nan 8.150 nan 0.000 0.443 168 N N -0.384 118.264 118.700 -0.088 0.000 2.142 168 N HA -0.123 4.618 4.740 0.001 0.000 0.186 168 N C 1.536 176.912 175.510 -0.223 0.000 1.023 168 N CA 1.522 54.500 53.050 -0.120 0.000 0.852 168 N CB -0.284 38.202 38.487 -0.002 0.000 0.998 168 N HN 0.141 nan 8.380 nan 0.000 0.424 169 V N 0.343 120.175 119.914 -0.137 0.000 2.515 169 V HA -0.077 4.044 4.120 0.001 0.000 0.250 169 V C 1.990 177.855 176.094 -0.383 0.000 1.058 169 V CA 1.190 63.385 62.300 -0.176 0.000 1.064 169 V CB -0.351 31.479 31.823 0.012 0.000 0.675 169 V HN 0.357 nan 8.190 nan 0.000 0.461 170 L N -0.093 120.941 121.223 -0.314 0.000 2.093 170 L HA -0.093 4.247 4.340 0.001 0.000 0.208 170 L C 2.730 179.424 176.870 -0.293 0.000 1.085 170 L CA 1.589 56.231 54.840 -0.330 0.000 0.755 170 L CB -0.729 41.220 42.059 -0.184 0.000 0.904 170 L HN 0.424 nan 8.230 nan 0.000 0.435 171 A N -0.460 122.126 122.820 -0.391 0.000 1.898 171 A HA -0.160 4.161 4.320 0.001 0.000 0.216 171 A C 2.359 179.631 177.584 -0.520 0.000 1.181 171 A CA 1.078 52.817 52.037 -0.496 0.000 0.620 171 A CB -0.338 18.202 19.000 -0.767 0.000 0.819 171 A HN 0.214 nan 8.150 nan 0.000 0.442 172 R N -1.253 118.922 120.500 -0.543 0.000 2.073 172 R HA -0.165 4.176 4.340 0.001 0.000 0.234 172 R C 2.106 178.256 176.300 -0.250 0.000 1.134 172 R CA 1.863 57.779 56.100 -0.305 0.000 0.952 172 R CB -1.206 28.969 30.300 -0.208 0.000 0.850 172 R HN 0.793 nan 8.270 nan 0.000 0.433 173 Y N 0.968 120.954 120.300 -0.523 0.000 2.181 173 Y HA -0.164 4.387 4.550 0.001 0.000 0.288 173 Y C 2.139 177.867 175.900 -0.286 0.000 1.146 173 Y CA 1.438 59.213 58.100 -0.542 0.000 1.164 173 Y CB -0.519 37.256 38.460 -1.142 0.000 0.982 173 Y HN 0.041 nan 8.280 nan 0.000 0.515 174 A N -0.396 122.016 122.820 -0.681 0.000 1.902 174 A HA -0.176 4.145 4.320 0.001 0.000 0.217 174 A C 2.526 179.911 177.584 -0.330 0.000 1.181 174 A CA 1.863 53.526 52.037 -0.624 0.000 0.623 174 A CB -1.455 17.335 19.000 -0.350 0.000 0.818 174 A HN 0.557 nan 8.150 nan 0.000 0.443 175 S N -0.328 115.246 115.700 -0.211 0.000 2.356 175 S HA -0.134 4.336 4.470 0.001 0.000 0.223 175 S C 1.913 176.468 174.600 -0.075 0.000 1.032 175 S CA 1.529 59.681 58.200 -0.080 0.000 1.005 175 S CB -0.510 62.687 63.200 -0.004 0.000 0.867 175 S HN 0.486 nan 8.310 nan 0.000 0.449 176 I N 0.874 121.386 120.570 -0.097 0.000 2.226 176 I HA -0.220 3.951 4.170 0.001 0.000 0.245 176 I C 2.561 178.645 176.117 -0.056 0.000 1.100 176 I CA 0.881 62.151 61.300 -0.049 0.000 1.374 176 I CB -0.539 37.450 38.000 -0.018 0.000 1.057 176 I HN 0.426 nan 8.210 nan 0.000 0.413 177 C N 0.370 119.586 119.300 -0.140 0.000 2.432 177 C HA -0.181 4.280 4.460 0.001 0.000 0.277 177 C C 2.845 177.804 174.990 -0.052 0.000 1.249 177 C CA 0.898 59.851 59.018 -0.108 0.000 1.725 177 C CB -1.080 26.507 27.740 -0.255 0.000 2.028 177 C HN 0.516 nan 8.230 nan 0.000 0.477 178 Q N -0.200 119.562 119.800 -0.064 0.000 2.226 178 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 178 Q C 2.201 178.203 176.000 0.004 0.000 0.975 178 Q CA 1.001 56.800 55.803 -0.006 0.000 0.866 178 Q CB -0.252 28.497 28.738 0.018 0.000 0.915 178 Q HN 0.670 nan 8.270 nan 0.000 0.440 179 Q N 0.284 120.082 119.800 -0.003 0.000 2.364 179 Q HA -0.060 4.280 4.340 0.001 0.000 0.207 179 Q C 0.313 176.318 176.000 0.009 0.000 0.970 179 Q CA 0.953 56.759 55.803 0.004 0.000 0.888 179 Q CB 0.071 28.812 28.738 0.006 0.000 0.951 179 Q HN 0.401 nan 8.270 nan 0.000 0.469 180 N N -1.171 117.539 118.700 0.015 0.000 2.282 180 N HA 0.221 4.962 4.740 0.001 0.000 0.240 180 N C 0.294 175.825 175.510 0.035 0.000 1.182 180 N CA 0.480 53.546 53.050 0.027 0.000 0.874 180 N CB 1.325 39.834 38.487 0.038 0.000 1.126 180 N HN 0.200 nan 8.380 nan 0.000 0.516 181 G N 0.574 109.392 108.800 0.031 0.000 2.153 181 G HA2 -0.234 3.727 3.960 0.001 0.000 0.252 181 G HA3 -0.234 3.727 3.960 0.001 0.000 0.252 181 G C -0.253 174.682 174.900 0.058 0.000 0.994 181 G CA -0.100 45.025 45.100 0.041 0.000 0.698 181 G HN 0.223 nan 8.290 nan 0.000 0.521 182 I N 0.919 121.522 120.570 0.055 0.000 2.354 182 I HA 0.353 4.524 4.170 0.001 0.000 0.292 182 I C 0.781 176.937 176.117 0.065 0.000 0.989 182 I CA -1.176 60.168 61.300 0.073 0.000 1.188 182 I CB 1.591 39.635 38.000 0.074 0.000 1.342 182 I HN -0.141 nan 8.210 nan 0.000 0.457 183 V N 9.333 129.314 119.914 0.112 0.000 2.470 183 V HA 0.174 4.294 4.120 0.001 0.000 0.276 183 V C -1.902 174.250 176.094 0.097 0.000 1.040 183 V CA -1.074 61.279 62.300 0.090 0.000 1.008 183 V CB 0.869 32.744 31.823 0.086 0.000 0.990 183 V HN 0.572 nan 8.190 nan 0.000 0.477 184 P HA 0.391 nan 4.420 nan 0.000 0.292 184 P C -0.682 176.671 177.300 0.087 0.000 1.287 184 P CA -0.353 62.717 63.100 -0.049 0.000 0.800 184 P CB 1.322 32.748 31.700 -0.457 0.000 0.945 185 I N 3.748 124.474 120.570 0.261 0.000 2.304 185 I HA 0.157 4.328 4.170 0.001 0.000 0.291 185 I C 0.306 176.575 176.117 0.254 0.000 1.018 185 I CA -0.967 60.445 61.300 0.187 0.000 1.260 185 I CB 1.482 39.597 38.000 0.192 0.000 1.390 185 I HN 0.020 nan 8.210 nan 0.000 0.475 186 V N 6.681 126.676 119.914 0.136 0.000 2.427 186 V HA 0.112 4.233 4.120 0.001 0.000 0.268 186 V C 0.427 176.550 176.094 0.049 0.000 1.046 186 V CA -0.267 62.098 62.300 0.108 0.000 0.970 186 V CB 0.853 32.655 31.823 -0.034 0.000 1.001 186 V HN 0.721 nan 8.190 nan 0.000 0.476 187 E N 8.210 128.457 120.200 0.078 0.000 2.256 187 E HA 0.339 4.690 4.350 0.001 0.000 0.243 187 E C -2.584 174.044 176.600 0.047 0.000 0.925 187 E CA -1.918 54.514 56.400 0.054 0.000 0.748 187 E CB 1.639 31.383 29.700 0.072 0.000 1.206 187 E HN 0.472 nan 8.360 nan 0.000 0.428 188 P HA 0.174 nan 4.420 nan 0.000 0.227 188 P C -0.847 176.464 177.300 0.019 0.000 1.815 188 P CA -0.328 62.778 63.100 0.011 0.000 1.134 188 P CB 0.323 32.007 31.700 -0.025 0.000 1.795 189 E N 3.877 124.095 120.200 0.031 0.000 2.290 189 E HA 0.222 4.573 4.350 0.001 0.000 0.277 189 E C -0.661 175.954 176.600 0.025 0.000 1.035 189 E CA -0.538 55.884 56.400 0.036 0.000 0.873 189 E CB 0.439 30.164 29.700 0.042 0.000 1.029 189 E HN 0.373 nan 8.360 nan 0.000 0.419 190 I N 6.512 127.097 120.570 0.024 0.000 2.307 190 I HA 0.149 4.319 4.170 0.001 0.000 0.289 190 I C 0.167 176.292 176.117 0.014 0.000 1.021 190 I CA -0.654 60.651 61.300 0.009 0.000 1.224 190 I CB 0.750 38.749 38.000 -0.002 0.000 1.376 190 I HN 0.506 nan 8.210 nan 0.000 0.470 191 L N 8.517 129.747 121.223 0.013 0.000 2.499 191 L HA 0.088 4.429 4.340 0.001 0.000 0.281 191 L C -1.129 175.753 176.870 0.019 0.000 1.234 191 L CA -0.851 54.001 54.840 0.021 0.000 0.839 191 L CB 0.194 42.272 42.059 0.033 0.000 1.104 191 L HN 0.467 nan 8.230 nan 0.000 0.500 192 P HA 0.059 nan 4.420 nan 0.000 0.257 192 P C -0.485 176.755 177.300 -0.099 0.000 1.281 192 P CA -0.175 62.837 63.100 -0.147 0.000 0.826 192 P CB 0.191 31.579 31.700 -0.519 0.000 1.237 193 D N 1.213 121.649 120.400 0.060 0.000 2.455 193 D HA 0.384 5.025 4.640 0.001 0.000 0.241 193 D C 1.393 177.805 176.300 0.188 0.000 1.138 193 D CA 1.524 55.602 54.000 0.130 0.000 0.877 193 D CB 0.138 41.006 40.800 0.113 0.000 1.187 193 D HN 0.250 nan 8.370 nan 0.000 0.451 194 G N 2.026 110.901 108.800 0.126 0.000 2.408 194 G HA2 0.004 3.965 3.960 0.001 0.000 0.682 194 G HA3 0.004 3.965 3.960 0.001 0.000 0.682 194 G C -0.518 174.378 174.900 -0.007 0.000 1.303 194 G CA -0.210 44.968 45.100 0.131 0.000 0.966 194 G HN 0.526 nan 8.290 nan 0.000 0.560 195 D N -1.192 119.218 120.400 0.016 0.000 2.424 195 D HA 0.157 4.797 4.640 0.001 0.000 0.220 195 D C 1.041 177.304 176.300 -0.062 0.000 1.150 195 D CA 0.240 54.209 54.000 -0.050 0.000 0.831 195 D CB -0.371 40.428 40.800 -0.001 0.000 0.981 195 D HN 0.860 nan 8.370 nan 0.000 0.500 196 H N 0.157 119.235 119.070 0.013 0.000 2.757 196 H HA 0.260 4.817 4.556 0.001 0.000 0.370 196 H C -0.090 175.254 175.328 0.026 0.000 1.172 196 H CA -0.191 55.864 56.048 0.012 0.000 1.426 196 H CB 0.530 30.293 29.762 0.002 0.000 1.438 196 H HN 0.122 nan 8.280 nan 0.000 0.612 197 D N 0.987 121.452 120.400 0.108 0.000 2.506 197 D HA 0.043 4.684 4.640 0.001 0.000 0.272 197 D C 1.423 177.742 176.300 0.031 0.000 1.214 197 D CA -0.866 53.190 54.000 0.092 0.000 1.067 197 D CB 0.821 41.721 40.800 0.166 0.000 1.117 197 D HN 0.417 nan 8.370 nan 0.000 0.578 198 L N -0.142 120.985 121.223 -0.159 0.000 2.017 198 L HA -0.149 4.191 4.340 0.001 0.000 0.208 198 L C 2.184 179.005 176.870 -0.082 0.000 1.073 198 L CA 2.052 56.694 54.840 -0.331 0.000 0.745 198 L CB -0.854 40.661 42.059 -0.907 0.000 0.894 198 L HN 0.630 nan 8.230 nan 0.000 0.432 199 K N -1.167 119.221 120.400 -0.020 0.000 2.209 199 K HA -0.225 4.096 4.320 0.001 0.000 0.204 199 K C 2.210 178.857 176.600 0.079 0.000 1.048 199 K CA 1.365 57.670 56.287 0.030 0.000 0.940 199 K CB -0.427 32.079 32.500 0.009 0.000 0.729 199 K HN 0.149 nan 8.250 nan 0.000 0.451 200 R N 1.538 122.087 120.500 0.083 0.000 2.090 200 R HA -0.056 4.284 4.340 0.001 0.000 0.228 200 R C 2.239 178.607 176.300 0.112 0.000 1.110 200 R CA 1.527 57.685 56.100 0.097 0.000 0.973 200 R CB -1.092 29.272 30.300 0.107 0.000 0.869 200 R HN 0.438 nan 8.270 nan 0.000 0.440 201 C N 0.207 119.582 119.300 0.125 0.000 2.446 201 C HA -0.010 4.451 4.460 0.001 0.000 0.277 201 C C 2.623 177.659 174.990 0.077 0.000 1.275 201 C CA 1.160 60.228 59.018 0.082 0.000 1.727 201 C CB -0.854 26.957 27.740 0.119 0.000 2.010 201 C HN 0.675 nan 8.230 nan 0.000 0.486 202 Q N -1.348 118.508 119.800 0.094 0.000 2.084 202 Q HA -0.248 4.092 4.340 0.001 0.000 0.202 202 Q C 2.063 178.139 176.000 0.127 0.000 0.978 202 Q CA 2.184 58.051 55.803 0.107 0.000 0.844 202 Q CB -0.476 28.340 28.738 0.131 0.000 0.898 202 Q HN 0.865 nan 8.270 nan 0.000 0.426 203 Y N 0.230 120.547 120.300 0.028 0.000 2.114 203 Y HA -0.249 4.301 4.550 0.001 0.000 0.284 203 Y C 2.062 177.970 175.900 0.014 0.000 1.143 203 Y CA 1.737 59.852 58.100 0.025 0.000 1.135 203 Y CB -0.377 38.093 38.460 0.018 0.000 0.980 203 Y HN -0.065 nan 8.280 nan 0.000 0.499 204 V N -0.573 119.402 119.914 0.103 0.000 2.343 204 V HA -0.331 3.789 4.120 0.001 0.000 0.247 204 V C 2.265 178.329 176.094 -0.050 0.000 1.051 204 V CA 2.415 64.714 62.300 -0.003 0.000 1.036 204 V CB -1.126 30.703 31.823 0.011 0.000 0.654 204 V HN 0.483 nan 8.190 nan 0.000 0.451 205 T N -0.482 114.063 114.554 -0.014 0.000 2.746 205 T HA -0.210 4.141 4.350 0.001 0.000 0.267 205 T C 1.818 176.502 174.700 -0.026 0.000 1.039 205 T CA 1.715 63.812 62.100 -0.006 0.000 1.142 205 T CB -0.217 68.667 68.868 0.027 0.000 0.866 205 T HN 0.597 nan 8.240 nan 0.000 0.444 206 E N 0.487 120.657 120.200 -0.051 0.000 2.077 206 E HA -0.116 4.235 4.350 0.001 0.000 0.193 206 E C 2.413 178.948 176.600 -0.107 0.000 0.989 206 E CA 0.762 57.122 56.400 -0.067 0.000 0.800 206 E CB 0.054 29.706 29.700 -0.080 0.000 0.746 206 E HN 0.200 nan 8.360 nan 0.000 0.452 207 K N 0.475 120.757 120.400 -0.197 0.000 2.057 207 K HA -0.077 4.244 4.320 0.001 0.000 0.206 207 K C 2.224 178.773 176.600 -0.085 0.000 1.050 207 K CA 0.650 56.830 56.287 -0.178 0.000 0.935 207 K CB -0.683 31.664 32.500 -0.255 0.000 0.715 207 K HN 0.055 nan 8.250 nan 0.000 0.439 208 V N 2.014 121.888 119.914 -0.067 0.000 2.295 208 V HA -0.207 3.914 4.120 0.001 0.000 0.246 208 V C 2.447 178.525 176.094 -0.027 0.000 1.049 208 V CA 1.471 63.747 62.300 -0.040 0.000 1.024 208 V CB -0.453 31.352 31.823 -0.031 0.000 0.648 208 V HN 0.186 nan 8.190 nan 0.000 0.447 209 L N -0.070 121.150 121.223 -0.004 0.000 2.131 209 L HA -0.137 4.204 4.340 0.001 0.000 0.210 209 L C 2.700 179.636 176.870 0.110 0.000 1.092 209 L CA 1.389 56.261 54.840 0.054 0.000 0.759 209 L CB -0.801 41.309 42.059 0.086 0.000 0.903 209 L HN 0.374 nan 8.230 nan 0.000 0.435 210 A N 0.179 123.033 122.820 0.057 0.000 1.902 210 A HA -0.144 4.177 4.320 0.001 0.000 0.217 210 A C 2.549 180.161 177.584 0.047 0.000 1.181 210 A CA 1.680 53.756 52.037 0.064 0.000 0.623 210 A CB -0.580 18.428 19.000 0.014 0.000 0.818 210 A HN 0.390 nan 8.150 nan 0.000 0.443 211 A N -0.607 122.215 122.820 0.003 0.000 1.898 211 A HA 0.030 4.351 4.320 0.001 0.000 0.216 211 A C 2.232 179.788 177.584 -0.047 0.000 1.181 211 A CA 1.665 53.693 52.037 -0.015 0.000 0.620 211 A CB -0.963 18.022 19.000 -0.025 0.000 0.819 211 A HN 0.356 nan 8.150 nan 0.000 0.442 212 V N -1.370 118.487 119.914 -0.095 0.000 2.255 212 V HA -0.305 3.815 4.120 0.001 0.000 0.247 212 V C 2.385 178.272 176.094 -0.345 0.000 1.051 212 V CA 2.192 64.348 62.300 -0.240 0.000 1.018 212 V CB -0.985 30.635 31.823 -0.339 0.000 0.641 212 V HN 0.681 nan 8.190 nan 0.000 0.445 213 Y N -0.018 120.263 120.300 -0.032 0.000 2.439 213 Y HA -0.119 4.431 4.550 0.001 0.000 0.292 213 Y C 2.359 178.253 175.900 -0.009 0.000 1.130 213 Y CA 1.523 59.609 58.100 -0.024 0.000 1.254 213 Y CB -0.266 38.180 38.460 -0.022 0.000 1.000 213 Y HN 0.167 nan 8.280 nan 0.000 0.554 214 K N 0.810 121.260 120.400 0.083 0.000 2.103 214 K HA -0.041 4.280 4.320 0.001 0.000 0.204 214 K C 2.129 178.750 176.600 0.034 0.000 1.052 214 K CA 1.317 57.638 56.287 0.057 0.000 0.945 214 K CB -0.548 31.975 32.500 0.039 0.000 0.722 214 K HN 0.137 nan 8.250 nan 0.000 0.443 215 A N 0.761 123.583 122.820 0.004 0.000 1.898 215 A HA -0.060 4.261 4.320 0.001 0.000 0.216 215 A C 2.194 179.806 177.584 0.047 0.000 1.181 215 A CA 1.440 53.496 52.037 0.032 0.000 0.620 215 A CB -0.658 18.316 19.000 -0.043 0.000 0.819 215 A HN 0.312 nan 8.150 nan 0.000 0.442 216 L N -0.614 120.583 121.223 -0.043 0.000 2.083 216 L HA -0.149 4.192 4.340 0.001 0.000 0.209 216 L C 2.909 179.808 176.870 0.049 0.000 1.083 216 L CA 1.501 56.324 54.840 -0.030 0.000 0.752 216 L CB -0.438 41.577 42.059 -0.074 0.000 0.899 216 L HN 0.537 nan 8.230 nan 0.000 0.433 217 S N -0.263 115.474 115.700 0.062 0.000 2.371 217 S HA -0.177 4.294 4.470 0.001 0.000 0.224 217 S C 1.604 176.190 174.600 -0.023 0.000 1.029 217 S CA 1.333 59.568 58.200 0.059 0.000 0.978 217 S CB -0.140 63.103 63.200 0.072 0.000 0.833 217 S HN 0.382 nan 8.310 nan 0.000 0.466 218 D N 0.549 120.920 120.400 -0.047 0.000 2.178 218 D HA -0.068 4.572 4.640 0.001 0.000 0.201 218 D C 1.292 177.300 176.300 -0.486 0.000 0.980 218 D CA 1.051 54.937 54.000 -0.190 0.000 0.842 218 D CB -0.433 40.297 40.800 -0.115 0.000 0.948 218 D HN 0.615 nan 8.370 nan 0.000 0.472 219 H N -0.645 118.232 119.070 -0.321 0.000 2.526 219 H HA 0.075 4.632 4.556 0.001 0.000 0.274 219 H C -0.156 175.026 175.328 -0.244 0.000 0.999 219 H CA 0.108 55.964 56.048 -0.320 0.000 1.157 219 H CB 0.018 29.689 29.762 -0.151 0.000 1.407 219 H HN 0.393 nan 8.280 nan 0.000 0.568 220 H N -0.514 118.616 119.070 0.100 0.000 2.770 220 H HA -0.125 4.431 4.556 0.001 0.000 0.309 220 H C -0.123 175.263 175.328 0.097 0.000 1.206 220 H CA -0.121 55.978 56.048 0.084 0.000 1.147 220 H CB -1.556 28.244 29.762 0.064 0.000 1.422 220 H HN 0.221 nan 8.280 nan 0.000 0.420 221 I N 0.928 121.594 120.570 0.161 0.000 2.529 221 I HA -0.038 4.133 4.170 0.001 0.000 0.284 221 I C 0.964 177.191 176.117 0.183 0.000 1.082 221 I CA -0.289 61.089 61.300 0.130 0.000 1.406 221 I CB -0.194 37.835 38.000 0.049 0.000 1.405 221 I HN 0.221 nan 8.210 nan 0.000 0.548 222 Y N 6.647 126.973 120.300 0.045 0.000 2.613 222 Y HA 0.212 4.763 4.550 0.001 0.000 0.354 222 Y C 0.872 176.798 175.900 0.044 0.000 1.063 222 Y CA -0.193 57.934 58.100 0.044 0.000 1.384 222 Y CB 0.396 38.875 38.460 0.032 0.000 1.199 222 Y HN 0.508 nan 8.280 nan 0.000 0.517 223 L N 3.174 124.305 121.223 -0.154 0.000 2.079 223 L HA -0.216 4.125 4.340 0.001 0.000 0.210 223 L C 1.635 178.309 176.870 -0.327 0.000 1.081 223 L CA 1.507 56.252 54.840 -0.158 0.000 0.752 223 L CB -0.177 41.852 42.059 -0.050 0.000 0.896 223 L HN 0.512 nan 8.230 nan 0.000 0.433 224 E N 0.199 120.000 120.200 -0.666 0.000 2.265 224 E HA -0.113 4.237 4.350 0.001 0.000 0.196 224 E C 1.713 178.057 176.600 -0.428 0.000 0.996 224 E CA 0.995 57.066 56.400 -0.549 0.000 0.832 224 E CB -0.205 29.139 29.700 -0.593 0.000 0.756 224 E HN 0.425 nan 8.360 nan 0.000 0.491 225 G N 0.543 109.037 108.800 -0.510 0.000 3.702 225 G HA2 0.149 4.109 3.960 0.001 0.000 0.288 225 G HA3 0.149 4.109 3.960 0.001 0.000 0.288 225 G C -0.069 174.806 174.900 -0.041 0.000 1.193 225 G CA 0.237 45.307 45.100 -0.051 0.000 0.952 225 G HN 0.213 nan 8.290 nan 0.000 0.544 226 T N -2.413 112.078 114.554 -0.104 0.000 2.865 226 T HA 0.765 5.116 4.350 0.001 0.000 0.294 226 T C -0.886 173.756 174.700 -0.098 0.000 1.119 226 T CA -0.841 61.216 62.100 -0.071 0.000 1.007 226 T CB 2.286 71.127 68.868 -0.045 0.000 1.225 226 T HN -0.045 nan 8.240 nan 0.000 0.515 227 L N 0.729 121.903 121.223 -0.082 0.000 2.371 227 L HA 0.730 5.070 4.340 0.001 0.000 0.262 227 L C -1.422 175.394 176.870 -0.089 0.000 1.006 227 L CA -1.330 53.436 54.840 -0.123 0.000 0.818 227 L CB 2.263 44.223 42.059 -0.165 0.000 1.354 227 L HN 0.634 nan 8.230 nan 0.000 0.415 228 L N 2.320 123.458 121.223 -0.142 0.000 2.322 228 L HA 0.456 4.797 4.340 0.001 0.000 0.281 228 L C -0.519 176.237 176.870 -0.190 0.000 1.014 228 L CA -0.111 54.650 54.840 -0.132 0.000 0.815 228 L CB 1.350 43.324 42.059 -0.142 0.000 1.247 228 L HN 0.521 nan 8.230 nan 0.000 0.421 229 K N 7.208 127.540 120.400 -0.113 0.000 2.484 229 K HA 0.528 4.849 4.320 0.001 0.000 0.226 229 K C -2.753 173.817 176.600 -0.050 0.000 1.031 229 K CA -1.554 54.676 56.287 -0.094 0.000 1.026 229 K CB 0.919 33.413 32.500 -0.010 0.000 1.412 229 K HN 0.415 nan 8.250 nan 0.000 0.492 230 P HA 0.194 nan 4.420 nan 0.000 0.288 230 P C -1.164 176.234 177.300 0.163 0.000 1.297 230 P CA -0.726 62.384 63.100 0.017 0.000 0.864 230 P CB 1.014 32.699 31.700 -0.024 0.000 1.237 231 N N 0.525 119.320 118.700 0.159 0.000 2.445 231 N HA 0.181 4.922 4.740 0.001 0.000 0.264 231 N C 0.170 175.832 175.510 0.253 0.000 1.227 231 N CA -0.291 52.870 53.050 0.185 0.000 0.963 231 N CB 0.394 38.940 38.487 0.098 0.000 1.188 231 N HN 0.399 nan 8.380 nan 0.000 0.491 232 M N 0.376 120.074 119.600 0.165 0.000 2.227 232 M HA 0.161 4.642 4.480 0.001 0.000 0.316 232 M C -0.175 176.141 176.300 0.027 0.000 1.144 232 M CA -0.778 54.529 55.300 0.011 0.000 1.121 232 M CB 1.166 33.664 32.600 -0.170 0.000 1.440 232 M HN 0.212 nan 8.290 nan 0.000 0.473 233 V N 1.779 121.696 119.914 0.005 0.000 2.389 233 V HA 0.339 4.459 4.120 0.001 0.000 0.264 233 V C 0.287 176.357 176.094 -0.040 0.000 1.049 233 V CA -0.149 62.156 62.300 0.009 0.000 0.932 233 V CB 0.244 32.086 31.823 0.031 0.000 1.011 233 V HN 0.999 nan 8.190 nan 0.000 0.475 234 T N 4.226 118.751 114.554 -0.049 0.000 2.864 234 T HA 0.660 5.011 4.350 0.001 0.000 0.299 234 T C -3.089 171.534 174.700 -0.128 0.000 1.166 234 T CA -2.035 59.999 62.100 -0.109 0.000 1.007 234 T CB 2.662 71.482 68.868 -0.080 0.000 1.219 234 T HN 0.371 nan 8.240 nan 0.000 0.506 235 P HA 0.351 nan 4.420 nan 0.000 0.274 235 P C 0.562 177.678 177.300 -0.307 0.000 1.246 235 P CA -0.066 62.906 63.100 -0.214 0.000 0.795 235 P CB 0.231 31.867 31.700 -0.106 0.000 1.006 236 G N 0.244 108.619 108.800 -0.707 0.000 2.614 236 G HA2 -0.048 3.913 3.960 0.001 0.000 0.239 236 G HA3 -0.048 3.913 3.960 0.001 0.000 0.239 236 G C 1.007 175.742 174.900 -0.275 0.000 1.240 236 G CA -0.095 44.547 45.100 -0.763 0.000 0.842 236 G HN 0.564 nan 8.290 nan 0.000 0.584 237 H N 1.437 120.435 119.070 -0.120 0.000 2.390 237 H HA -0.131 4.426 4.556 0.001 0.000 0.298 237 H C 2.543 177.838 175.328 -0.055 0.000 1.106 237 H CA 1.638 57.651 56.048 -0.057 0.000 1.297 237 H CB -0.130 29.618 29.762 -0.023 0.000 1.375 237 H HN 0.492 nan 8.280 nan 0.000 0.509 238 A N 0.050 122.905 122.820 0.058 0.000 2.337 238 A HA 0.107 4.428 4.320 0.001 0.000 0.227 238 A C 0.914 178.493 177.584 -0.008 0.000 1.259 238 A CA -0.248 51.803 52.037 0.023 0.000 0.870 238 A CB -0.532 18.482 19.000 0.024 0.000 0.927 238 A HN 0.371 nan 8.150 nan 0.000 0.497 239 C N 1.512 120.791 119.300 -0.035 0.000 2.632 239 C HA 0.343 4.803 4.460 0.001 0.000 0.415 239 C C 2.194 177.189 174.990 0.008 0.000 1.332 239 C CA 0.702 59.707 59.018 -0.023 0.000 1.874 239 C CB -0.336 27.387 27.740 -0.028 0.000 2.596 239 C HN 0.662 nan 8.230 nan 0.000 0.590 240 T N 1.902 116.457 114.554 0.001 0.000 3.067 240 T HA 0.004 4.354 4.350 0.001 0.000 0.261 240 T C 0.650 175.330 174.700 -0.033 0.000 1.110 240 T CA 0.502 62.596 62.100 -0.011 0.000 1.113 240 T CB -0.118 68.741 68.868 -0.016 0.000 0.917 240 T HN 0.854 nan 8.240 nan 0.000 0.499 241 Q N 1.496 121.275 119.800 -0.035 0.000 2.288 241 Q HA 0.255 4.596 4.340 0.001 0.000 0.254 241 Q C -0.783 175.098 176.000 -0.198 0.000 0.932 241 Q CA -0.604 55.111 55.803 -0.148 0.000 0.902 241 Q CB 0.555 29.181 28.738 -0.186 0.000 1.203 241 Q HN 0.089 nan 8.270 nan 0.000 0.415 242 K N 3.247 123.464 120.400 -0.304 0.000 2.138 242 K HA 0.355 4.676 4.320 0.001 0.000 0.263 242 K C -1.239 175.109 176.600 -0.419 0.000 0.965 242 K CA -0.349 55.808 56.287 -0.217 0.000 0.868 242 K CB 1.065 33.490 32.500 -0.125 0.000 1.083 242 K HN 0.498 nan 8.250 nan 0.000 0.443 243 Y N -0.846 119.419 120.300 -0.060 0.000 2.570 243 Y HA 0.253 4.804 4.550 0.001 0.000 0.345 243 Y C 0.752 176.585 175.900 -0.111 0.000 1.014 243 Y CA -0.885 57.181 58.100 -0.057 0.000 1.063 243 Y CB 1.858 40.298 38.460 -0.033 0.000 1.272 243 Y HN 0.604 nan 8.280 nan 0.000 0.477 244 S N -1.335 114.411 115.700 0.076 0.000 2.672 244 S HA 0.238 4.709 4.470 0.001 0.000 0.276 244 S C 0.234 174.796 174.600 -0.062 0.000 1.207 244 S CA -0.495 57.676 58.200 -0.048 0.000 1.002 244 S CB 0.699 63.917 63.200 0.030 0.000 0.998 244 S HN 0.798 nan 8.310 nan 0.000 0.542 245 H N 0.383 119.495 119.070 0.070 0.000 2.456 245 H HA -0.004 4.553 4.556 0.001 0.000 0.296 245 H C 1.600 176.952 175.328 0.039 0.000 1.079 245 H CA 1.821 57.897 56.048 0.046 0.000 1.322 245 H CB -0.069 29.714 29.762 0.035 0.000 1.388 245 H HN 0.649 nan 8.280 nan 0.000 0.538 246 E N 0.664 120.952 120.200 0.147 0.000 2.150 246 E HA -0.121 4.230 4.350 0.001 0.000 0.193 246 E C 1.859 178.508 176.600 0.081 0.000 0.985 246 E CA 0.960 57.416 56.400 0.094 0.000 0.814 246 E CB 0.035 29.785 29.700 0.082 0.000 0.752 246 E HN 0.586 nan 8.360 nan 0.000 0.466 247 E N -0.036 120.243 120.200 0.132 0.000 2.107 247 E HA -0.102 4.249 4.350 0.001 0.000 0.191 247 E C 1.827 178.515 176.600 0.146 0.000 0.982 247 E CA 0.497 57.028 56.400 0.218 0.000 0.809 247 E CB 0.005 29.890 29.700 0.307 0.000 0.756 247 E HN 0.172 nan 8.360 nan 0.000 0.459 248 I N 1.373 121.986 120.570 0.072 0.000 2.226 248 I HA -0.234 3.937 4.170 0.001 0.000 0.245 248 I C 2.501 178.613 176.117 -0.008 0.000 1.100 248 I CA 1.173 62.478 61.300 0.008 0.000 1.374 248 I CB -1.402 36.600 38.000 0.003 0.000 1.057 248 I HN 0.025 nan 8.210 nan 0.000 0.413 249 A N 0.287 123.106 122.820 -0.003 0.000 1.877 249 A HA -0.264 4.056 4.320 0.001 0.000 0.216 249 A C 2.348 179.891 177.584 -0.069 0.000 1.186 249 A CA 2.081 54.097 52.037 -0.034 0.000 0.620 249 A CB -0.638 18.358 19.000 -0.007 0.000 0.822 249 A HN 0.372 nan 8.150 nan 0.000 0.443 250 M N 0.272 119.791 119.600 -0.135 0.000 2.117 250 M HA -0.025 4.456 4.480 0.001 0.000 0.262 250 M C 2.133 178.223 176.300 -0.350 0.000 1.065 250 M CA 1.804 56.889 55.300 -0.358 0.000 1.114 250 M CB -0.646 31.525 32.600 -0.714 0.000 1.361 250 M HN 0.367 nan 8.290 nan 0.000 0.408 251 A N -1.335 121.413 122.820 -0.120 0.000 1.898 251 A HA -0.129 4.192 4.320 0.001 0.000 0.216 251 A C 2.197 179.815 177.584 0.056 0.000 1.181 251 A CA 2.224 54.330 52.037 0.116 0.000 0.620 251 A CB -1.347 17.778 19.000 0.209 0.000 0.819 251 A HN 0.564 nan 8.150 nan 0.000 0.442 252 T N -0.334 114.231 114.554 0.019 0.000 2.701 252 T HA -0.110 4.240 4.350 0.001 0.000 0.263 252 T C 1.891 176.645 174.700 0.089 0.000 1.040 252 T CA 1.676 63.801 62.100 0.042 0.000 1.147 252 T CB -0.435 68.411 68.868 -0.036 0.000 0.865 252 T HN 0.145 nan 8.240 nan 0.000 0.426 253 V N 1.553 121.509 119.914 0.070 0.000 2.427 253 V HA -0.166 3.955 4.120 0.001 0.000 0.248 253 V C 2.763 178.930 176.094 0.122 0.000 1.051 253 V CA 1.865 64.245 62.300 0.133 0.000 1.048 253 V CB -1.127 30.753 31.823 0.096 0.000 0.666 253 V HN 0.532 nan 8.190 nan 0.000 0.456 254 T N 0.444 115.024 114.554 0.044 0.000 2.708 254 T HA -0.141 4.210 4.350 0.001 0.000 0.266 254 T C 2.114 176.872 174.700 0.096 0.000 1.037 254 T CA 1.620 63.753 62.100 0.056 0.000 1.146 254 T CB -0.416 68.469 68.868 0.028 0.000 0.865 254 T HN 0.568 nan 8.240 nan 0.000 0.435 255 A N 1.368 124.244 122.820 0.092 0.000 1.883 255 A HA -0.039 4.281 4.320 0.001 0.000 0.217 255 A C 2.316 179.940 177.584 0.066 0.000 1.186 255 A CA 1.360 53.445 52.037 0.079 0.000 0.624 255 A CB -0.939 18.104 19.000 0.073 0.000 0.822 255 A HN 0.478 nan 8.150 nan 0.000 0.444 256 L N -1.342 119.918 121.223 0.061 0.000 2.046 256 L HA -0.185 4.156 4.340 0.001 0.000 0.208 256 L C 2.834 179.804 176.870 0.167 0.000 1.077 256 L CA 1.539 56.358 54.840 -0.035 0.000 0.747 256 L CB -0.491 41.431 42.059 -0.230 0.000 0.896 256 L HN 0.343 nan 8.230 nan 0.000 0.432 257 R N -0.075 120.621 120.500 0.327 0.000 2.152 257 R HA -0.116 4.225 4.340 0.001 0.000 0.232 257 R C 2.109 178.518 176.300 0.181 0.000 1.117 257 R CA 1.052 57.353 56.100 0.336 0.000 0.981 257 R CB -0.130 30.290 30.300 0.199 0.000 0.870 257 R HN 0.347 nan 8.270 nan 0.000 0.451 258 R N -0.685 119.889 120.500 0.123 0.000 2.310 258 R HA 0.025 4.366 4.340 0.001 0.000 0.202 258 R C 1.191 177.525 176.300 0.056 0.000 0.933 258 R CA 1.283 57.430 56.100 0.079 0.000 1.054 258 R CB 0.539 30.880 30.300 0.069 0.000 0.985 258 R HN 0.313 nan 8.270 nan 0.000 0.489 259 T N -5.021 109.562 114.554 0.050 0.000 3.154 259 T HA 0.144 4.495 4.350 0.001 0.000 0.258 259 T C 0.413 175.060 174.700 -0.089 0.000 0.899 259 T CA -0.299 61.809 62.100 0.014 0.000 0.908 259 T CB 0.276 69.165 68.868 0.035 0.000 1.260 259 T HN -0.167 nan 8.240 nan 0.000 0.521 260 V N 4.432 124.269 119.914 -0.128 0.000 2.368 260 V HA 0.413 4.534 4.120 0.001 0.000 0.266 260 V C -2.534 173.527 176.094 -0.056 0.000 1.045 260 V CA -1.966 60.111 62.300 -0.373 0.000 0.899 260 V CB 0.562 32.035 31.823 -0.583 0.000 1.006 260 V HN 0.240 nan 8.190 nan 0.000 0.470 261 P HA 0.151 nan 4.420 nan 0.000 0.266 261 P C -2.021 175.360 177.300 0.135 0.000 1.195 261 P CA -1.108 61.960 63.100 -0.054 0.000 0.768 261 P CB 0.204 31.817 31.700 -0.143 0.000 0.838 262 P HA -0.231 nan 4.420 nan 0.000 0.217 262 P C 1.176 178.492 177.300 0.027 0.000 1.148 262 P CA 1.769 64.844 63.100 -0.041 0.000 0.828 262 P CB -0.302 31.323 31.700 -0.125 0.000 0.783 263 A N -0.757 122.069 122.820 0.009 0.000 2.024 263 A HA -0.092 4.229 4.320 0.001 0.000 0.220 263 A C 1.093 178.664 177.584 -0.022 0.000 1.164 263 A CA 0.799 52.825 52.037 -0.019 0.000 0.643 263 A CB -1.383 17.591 19.000 -0.044 0.000 0.806 263 A HN 0.054 nan 8.150 nan 0.000 0.451 264 V N 1.337 121.268 119.914 0.028 0.000 2.493 264 V HA -0.020 4.101 4.120 0.001 0.000 0.292 264 V C 1.675 177.780 176.094 0.019 0.000 1.016 264 V CA 0.910 63.203 62.300 -0.011 0.000 1.097 264 V CB 0.469 32.237 31.823 -0.092 0.000 0.947 264 V HN 0.568 nan 8.190 nan 0.000 0.479 265 T N 3.775 118.258 114.554 -0.117 0.000 2.746 265 T HA 0.072 4.422 4.350 0.001 0.000 0.267 265 T C 0.760 175.359 174.700 -0.167 0.000 1.039 265 T CA 1.484 63.444 62.100 -0.234 0.000 1.142 265 T CB -0.035 68.565 68.868 -0.446 0.000 0.866 265 T HN 0.977 nan 8.240 nan 0.000 0.444 266 G N -0.602 108.105 108.800 -0.154 0.000 2.632 266 G HA2 0.504 4.464 3.960 0.001 0.000 0.292 266 G HA3 0.504 4.464 3.960 0.001 0.000 0.292 266 G C -2.039 172.714 174.900 -0.245 0.000 1.465 266 G CA -0.675 44.336 45.100 -0.149 0.000 0.824 266 G HN 0.074 nan 8.290 nan 0.000 0.509 267 V N 1.223 120.956 119.914 -0.301 0.000 2.378 267 V HA 0.625 4.746 4.120 0.001 0.000 0.288 267 V C 0.212 176.004 176.094 -0.503 0.000 1.016 267 V CA -0.374 61.626 62.300 -0.501 0.000 0.840 267 V CB 1.499 32.879 31.823 -0.738 0.000 0.994 267 V HN 1.070 nan 8.190 nan 0.000 0.431 268 T N 1.979 116.271 114.554 -0.435 0.000 3.042 268 T HA 0.561 4.911 4.350 0.001 0.000 0.356 268 T C -0.419 174.150 174.700 -0.218 0.000 1.233 268 T CA -0.404 61.511 62.100 -0.307 0.000 1.038 268 T CB -0.314 68.404 68.868 -0.250 0.000 1.089 268 T HN 0.129 nan 8.240 nan 0.000 0.531 269 F N 3.308 123.252 119.950 -0.010 0.000 2.607 269 F HA 0.326 4.853 4.527 0.001 0.000 0.374 269 F C 0.831 176.759 175.800 0.214 0.000 1.104 269 F CA -1.056 57.001 58.000 0.094 0.000 1.296 269 F CB 0.229 39.319 39.000 0.151 0.000 1.085 269 F HN 0.561 nan 8.300 nan 0.000 0.584 270 L N 0.550 122.015 121.223 0.405 0.000 2.379 270 L HA 0.541 4.882 4.340 0.001 0.000 0.269 270 L C 0.757 177.836 176.870 0.347 0.000 1.084 270 L CA -0.207 54.843 54.840 0.350 0.000 0.802 270 L CB 1.160 43.341 42.059 0.205 0.000 1.175 270 L HN 0.572 nan 8.230 nan 0.000 0.448 271 S N -0.305 115.524 115.700 0.214 0.000 2.517 271 S HA 0.427 4.898 4.470 0.001 0.000 0.214 271 S C 1.223 175.823 174.600 0.001 0.000 0.991 271 S CA 0.018 58.199 58.200 -0.033 0.000 0.906 271 S CB -0.750 62.159 63.200 -0.486 0.000 0.789 271 S HN 1.598 nan 8.310 nan 0.000 0.513 272 G N 1.904 110.738 108.800 0.057 0.000 2.629 272 G HA2 -0.273 3.687 3.960 0.001 0.000 0.313 272 G HA3 -0.273 3.687 3.960 0.001 0.000 0.313 272 G C 0.806 175.750 174.900 0.074 0.000 1.217 272 G CA 0.168 45.309 45.100 0.067 0.000 0.994 272 G HN 1.324 nan 8.290 nan 0.000 0.549 273 G N 0.395 109.281 108.800 0.143 0.000 3.284 273 G HA2 0.444 4.404 3.960 0.001 0.000 0.236 273 G HA3 0.444 4.404 3.960 0.001 0.000 0.236 273 G C 0.675 175.630 174.900 0.092 0.000 1.158 273 G CA 0.868 46.063 45.100 0.159 0.000 0.774 273 G HN 0.748 nan 8.290 nan 0.000 0.545 274 Q N 1.033 120.859 119.800 0.044 0.000 2.373 274 Q HA 0.363 4.704 4.340 0.001 0.000 0.255 274 Q C 0.646 176.615 176.000 -0.052 0.000 0.980 274 Q CA -0.239 55.562 55.803 -0.003 0.000 0.882 274 Q CB 1.133 29.842 28.738 -0.047 0.000 1.249 274 Q HN 0.364 nan 8.270 nan 0.000 0.438 275 S N 0.752 116.429 115.700 -0.038 0.000 2.634 275 S HA 0.064 4.535 4.470 0.001 0.000 0.261 275 S C 0.707 175.255 174.600 -0.086 0.000 1.271 275 S CA -0.585 57.588 58.200 -0.046 0.000 0.985 275 S CB 0.852 64.042 63.200 -0.017 0.000 0.968 275 S HN 0.672 nan 8.310 nan 0.000 0.568 276 E N 0.445 120.601 120.200 -0.073 0.000 2.058 276 E HA -0.218 4.133 4.350 0.001 0.000 0.194 276 E C 1.889 178.432 176.600 -0.095 0.000 0.997 276 E CA 1.558 57.900 56.400 -0.097 0.000 0.801 276 E CB -0.214 29.458 29.700 -0.046 0.000 0.746 276 E HN 0.796 nan 8.360 nan 0.000 0.450 277 E N 1.188 121.365 120.200 -0.038 0.000 2.072 277 E HA -0.222 4.129 4.350 0.001 0.000 0.191 277 E C 1.881 178.474 176.600 -0.012 0.000 0.985 277 E CA 1.501 57.901 56.400 -0.000 0.000 0.801 277 E CB -0.051 29.672 29.700 0.038 0.000 0.750 277 E HN 0.290 nan 8.360 nan 0.000 0.452 278 E N -0.422 119.772 120.200 -0.010 0.000 2.058 278 E HA -0.229 4.122 4.350 0.001 0.000 0.194 278 E C 1.929 178.511 176.600 -0.031 0.000 0.997 278 E CA 1.299 57.708 56.400 0.016 0.000 0.801 278 E CB -0.295 29.431 29.700 0.044 0.000 0.746 278 E HN 0.303 nan 8.360 nan 0.000 0.450 279 A N 0.333 123.086 122.820 -0.112 0.000 1.933 279 A HA -0.164 4.156 4.320 0.001 0.000 0.218 279 A C 2.361 179.910 177.584 -0.058 0.000 1.175 279 A CA 1.862 53.791 52.037 -0.180 0.000 0.628 279 A CB -0.502 18.160 19.000 -0.563 0.000 0.814 279 A HN 0.304 nan 8.150 nan 0.000 0.444 280 S N -0.239 115.398 115.700 -0.105 0.000 2.357 280 S HA -0.041 4.430 4.470 0.001 0.000 0.221 280 S C 1.808 176.363 174.600 -0.075 0.000 1.031 280 S CA 1.271 59.367 58.200 -0.174 0.000 0.982 280 S CB -0.448 62.460 63.200 -0.487 0.000 0.853 280 S HN 0.545 nan 8.310 nan 0.000 0.458 281 I N 2.275 122.832 120.570 -0.021 0.000 2.208 281 I HA -0.210 3.960 4.170 0.001 0.000 0.245 281 I C 2.110 178.171 176.117 -0.093 0.000 1.097 281 I CA 0.938 62.202 61.300 -0.061 0.000 1.363 281 I CB -0.438 37.377 38.000 -0.309 0.000 1.051 281 I HN 0.241 nan 8.210 nan 0.000 0.413 282 N N 0.688 119.362 118.700 -0.044 0.000 2.188 282 N HA -0.141 4.600 4.740 0.001 0.000 0.184 282 N C 1.804 177.295 175.510 -0.032 0.000 1.018 282 N CA 1.040 54.095 53.050 0.008 0.000 0.858 282 N CB -0.337 38.166 38.487 0.026 0.000 0.989 282 N HN 0.214 nan 8.380 nan 0.000 0.426 283 L N 1.501 122.720 121.223 -0.008 0.000 2.141 283 L HA -0.053 4.288 4.340 0.001 0.000 0.209 283 L C 1.762 178.653 176.870 0.035 0.000 1.094 283 L CA 1.560 56.407 54.840 0.012 0.000 0.763 283 L CB -0.972 41.155 42.059 0.112 0.000 0.908 283 L HN 0.087 nan 8.230 nan 0.000 0.437 284 N N -0.225 118.500 118.700 0.040 0.000 2.106 284 N HA -0.150 4.591 4.740 0.001 0.000 0.188 284 N C 1.865 177.404 175.510 0.049 0.000 1.029 284 N CA 1.638 54.729 53.050 0.068 0.000 0.848 284 N CB -0.267 38.292 38.487 0.120 0.000 1.007 284 N HN 0.430 nan 8.380 nan 0.000 0.423 285 A N 0.431 123.270 122.820 0.032 0.000 1.940 285 A HA -0.084 4.236 4.320 0.001 0.000 0.219 285 A C 2.293 179.892 177.584 0.025 0.000 1.176 285 A CA 1.099 53.157 52.037 0.035 0.000 0.631 285 A CB -0.810 18.227 19.000 0.061 0.000 0.814 285 A HN 0.438 nan 8.150 nan 0.000 0.446 286 I N -0.055 120.520 120.570 0.008 0.000 2.226 286 I HA -0.248 3.923 4.170 0.001 0.000 0.245 286 I C 2.013 178.168 176.117 0.064 0.000 1.100 286 I CA 1.158 62.465 61.300 0.012 0.000 1.374 286 I CB -0.329 37.639 38.000 -0.053 0.000 1.057 286 I HN 0.364 nan 8.210 nan 0.000 0.413 287 N N 0.686 119.430 118.700 0.074 0.000 2.459 287 N HA -0.098 4.642 4.740 0.001 0.000 0.181 287 N C 1.428 176.971 175.510 0.055 0.000 1.046 287 N CA 0.867 53.966 53.050 0.083 0.000 0.904 287 N CB 0.117 38.657 38.487 0.089 0.000 0.964 287 N HN 0.432 nan 8.380 nan 0.000 0.444 288 K N 0.057 120.482 120.400 0.042 0.000 2.379 288 K HA 0.102 4.423 4.320 0.001 0.000 0.194 288 K C 0.510 177.120 176.600 0.018 0.000 1.031 288 K CA -0.230 56.074 56.287 0.029 0.000 1.037 288 K CB 0.398 32.914 32.500 0.027 0.000 0.824 288 K HN 0.017 nan 8.250 nan 0.000 0.516 289 C N 2.805 122.116 119.300 0.018 0.000 2.523 289 C HA 0.035 4.496 4.460 0.001 0.000 0.406 289 C C -1.056 173.930 174.990 -0.007 0.000 1.449 289 C CA -1.514 57.502 59.018 -0.002 0.000 1.588 289 C CB 0.381 28.119 27.740 -0.004 0.000 2.514 289 C HN 0.312 nan 8.230 nan 0.000 0.606 290 P HA -0.113 nan 4.420 nan 0.000 0.216 290 P C 0.303 177.584 177.300 -0.031 0.000 1.150 290 P CA 1.103 64.188 63.100 -0.024 0.000 0.843 290 P CB -0.102 31.580 31.700 -0.030 0.000 0.787 291 L N -0.761 120.440 121.223 -0.038 0.000 2.516 291 L HA -0.067 4.274 4.340 0.001 0.000 0.288 291 L C 1.045 177.888 176.870 -0.045 0.000 1.246 291 L CA -0.239 54.576 54.840 -0.042 0.000 0.844 291 L CB -0.379 41.658 42.059 -0.037 0.000 1.106 291 L HN -0.009 nan 8.230 nan 0.000 0.509 292 L N 2.458 123.638 121.223 -0.072 0.000 2.360 292 L HA 0.167 4.507 4.340 0.001 0.000 0.276 292 L C -0.456 176.297 176.870 -0.195 0.000 1.121 292 L CA -0.176 54.594 54.840 -0.117 0.000 0.845 292 L CB 0.334 42.318 42.059 -0.126 0.000 1.143 292 L HN 0.510 nan 8.230 nan 0.000 0.452 293 K N 6.654 126.917 120.400 -0.228 0.000 2.483 293 K HA 0.359 4.680 4.320 0.001 0.000 0.256 293 K C -1.850 174.399 176.600 -0.584 0.000 0.961 293 K CA -1.239 54.799 56.287 -0.415 0.000 0.873 293 K CB 1.313 33.804 32.500 -0.014 0.000 1.107 293 K HN 0.372 nan 8.250 nan 0.000 0.432 294 P HA -0.013 nan 4.420 nan 0.000 0.249 294 P C -0.916 175.979 177.300 -0.676 0.000 1.241 294 P CA 0.186 62.774 63.100 -0.854 0.000 0.781 294 P CB 0.211 31.382 31.700 -0.881 0.000 1.088 295 W N -0.628 120.635 121.300 -0.062 0.000 3.031 295 W HA 0.667 5.328 4.660 0.001 0.000 0.337 295 W C -0.635 175.839 176.519 -0.074 0.000 1.187 295 W CA -1.705 55.587 57.345 -0.088 0.000 1.166 295 W CB 0.972 30.360 29.460 -0.120 0.000 1.437 295 W HN -0.224 nan 8.180 nan 0.000 0.551 296 A N 2.395 125.318 122.820 0.172 0.000 2.511 296 A HA 0.484 4.805 4.320 0.001 0.000 0.242 296 A C -0.566 177.073 177.584 0.092 0.000 1.069 296 A CA 0.037 52.123 52.037 0.082 0.000 0.763 296 A CB 0.214 19.204 19.000 -0.016 0.000 1.001 296 A HN 0.634 nan 8.150 nan 0.000 0.498 297 L N 3.299 124.597 121.223 0.126 0.000 2.324 297 L HA 0.447 4.788 4.340 0.001 0.000 0.274 297 L C 0.469 177.442 176.870 0.173 0.000 1.012 297 L CA -0.161 54.787 54.840 0.179 0.000 0.859 297 L CB 1.242 43.498 42.059 0.328 0.000 1.224 297 L HN 0.918 nan 8.230 nan 0.000 0.429 298 T N 1.720 116.322 114.554 0.080 0.000 2.604 298 T HA 0.671 5.022 4.350 0.001 0.000 0.267 298 T C -1.097 173.646 174.700 0.072 0.000 0.923 298 T CA -0.347 61.793 62.100 0.067 0.000 1.077 298 T CB 1.167 69.943 68.868 -0.154 0.000 1.392 298 T HN 0.215 nan 8.240 nan 0.000 0.531 299 F N 0.011 119.814 119.950 -0.244 0.000 2.575 299 F HA 0.857 5.385 4.527 0.001 0.000 0.330 299 F C 0.061 175.621 175.800 -0.400 0.000 1.056 299 F CA -1.245 56.422 58.000 -0.555 0.000 0.964 299 F CB 1.641 39.870 39.000 -1.286 0.000 1.258 299 F HN 0.378 nan 8.300 nan 0.000 0.484 300 S N 1.538 117.111 115.700 -0.211 0.000 2.564 300 S HA 0.398 4.869 4.470 0.001 0.000 0.141 300 S C -1.931 172.828 174.600 0.265 0.000 1.474 300 S CA -0.419 57.771 58.200 -0.015 0.000 1.236 300 S CB -0.699 62.498 63.200 -0.003 0.000 1.481 300 S HN 0.519 nan 8.310 nan 0.000 0.397 301 Y N 0.792 121.270 120.300 0.297 0.000 2.352 301 Y HA 0.720 5.271 4.550 0.001 0.000 0.326 301 Y C 1.240 177.236 175.900 0.161 0.000 1.166 301 Y CA -0.536 57.692 58.100 0.214 0.000 1.182 301 Y CB 1.281 39.856 38.460 0.191 0.000 1.216 301 Y HN 0.453 nan 8.280 nan 0.000 0.474 302 G N 1.500 110.468 108.800 0.279 0.000 2.495 302 G HA2 0.017 3.977 3.960 0.001 0.000 0.219 302 G HA3 0.017 3.977 3.960 0.001 0.000 0.219 302 G C 1.445 176.428 174.900 0.138 0.000 1.875 302 G CA -0.087 45.115 45.100 0.171 0.000 0.757 302 G HN 0.547 nan 8.290 nan 0.000 0.682 303 R N 0.528 121.080 120.500 0.088 0.000 2.113 303 R HA -0.138 4.203 4.340 0.001 0.000 0.244 303 R C 2.575 178.895 176.300 0.033 0.000 1.142 303 R CA 1.952 58.084 56.100 0.054 0.000 0.953 303 R CB -0.583 29.730 30.300 0.021 0.000 0.860 303 R HN 0.299 nan 8.270 nan 0.000 0.438 304 A N 0.177 122.979 122.820 -0.031 0.000 2.234 304 A HA -0.078 4.243 4.320 0.001 0.000 0.216 304 A C 1.883 179.483 177.584 0.027 0.000 1.167 304 A CA 1.023 52.986 52.037 -0.122 0.000 0.698 304 A CB -0.112 18.557 19.000 -0.552 0.000 0.779 304 A HN 0.412 nan 8.150 nan 0.000 0.475 305 L N -2.741 118.569 121.223 0.146 0.000 2.717 305 L HA 0.081 4.421 4.340 0.001 0.000 0.239 305 L C 2.191 179.212 176.870 0.251 0.000 1.086 305 L CA 0.366 55.342 54.840 0.227 0.000 0.897 305 L CB 0.125 42.392 42.059 0.346 0.000 1.214 305 L HN 0.380 nan 8.230 nan 0.000 0.508 306 Q N -0.575 119.328 119.800 0.171 0.000 2.378 306 Q HA 0.199 4.540 4.340 0.001 0.000 0.229 306 Q C 2.188 178.285 176.000 0.160 0.000 0.882 306 Q CA 0.570 56.473 55.803 0.167 0.000 0.936 306 Q CB 0.492 29.333 28.738 0.173 0.000 1.092 306 Q HN 0.384 nan 8.270 nan 0.000 0.535 307 A N 1.499 124.385 122.820 0.110 0.000 1.873 307 A HA -0.328 3.992 4.320 0.001 0.000 0.219 307 A C 2.240 179.879 177.584 0.092 0.000 1.269 307 A CA 2.507 54.592 52.037 0.080 0.000 0.671 307 A CB -1.052 17.975 19.000 0.044 0.000 0.842 307 A HN 0.303 nan 8.150 nan 0.000 0.460 308 S N -0.487 115.267 115.700 0.091 0.000 2.382 308 S HA 0.015 4.486 4.470 0.001 0.000 0.228 308 S C 2.289 176.969 174.600 0.133 0.000 1.027 308 S CA 1.268 59.524 58.200 0.093 0.000 0.991 308 S CB -0.570 62.677 63.200 0.078 0.000 0.823 308 S HN 0.889 nan 8.310 nan 0.000 0.469 309 A N 1.444 124.365 122.820 0.168 0.000 1.902 309 A HA -0.067 4.254 4.320 0.001 0.000 0.217 309 A C 2.134 179.887 177.584 0.282 0.000 1.181 309 A CA 1.462 53.626 52.037 0.211 0.000 0.623 309 A CB -0.753 18.371 19.000 0.208 0.000 0.818 309 A HN 0.425 nan 8.150 nan 0.000 0.443 310 L N -0.161 121.226 121.223 0.273 0.000 2.046 310 L HA -0.136 4.205 4.340 0.001 0.000 0.208 310 L C 2.315 179.309 176.870 0.207 0.000 1.077 310 L CA 2.668 57.658 54.840 0.250 0.000 0.747 310 L CB -0.445 41.666 42.059 0.087 0.000 0.896 310 L HN 0.444 nan 8.230 nan 0.000 0.432 311 K N -0.862 119.617 120.400 0.132 0.000 2.097 311 K HA -0.108 4.213 4.320 0.001 0.000 0.205 311 K C 1.984 178.644 176.600 0.100 0.000 1.050 311 K CA 1.121 57.455 56.287 0.078 0.000 0.938 311 K CB -0.200 32.332 32.500 0.053 0.000 0.718 311 K HN 0.451 nan 8.250 nan 0.000 0.442 312 A N 0.433 123.343 122.820 0.148 0.000 1.969 312 A HA -0.172 4.149 4.320 0.001 0.000 0.218 312 A C 1.823 179.540 177.584 0.222 0.000 1.169 312 A CA 1.245 53.375 52.037 0.154 0.000 0.635 312 A CB -0.837 18.257 19.000 0.156 0.000 0.810 312 A HN 0.704 nan 8.150 nan 0.000 0.445 313 W N 0.302 121.649 121.300 0.078 0.000 2.378 313 W HA 0.133 4.794 4.660 0.001 0.000 0.313 313 W C 1.601 178.160 176.519 0.067 0.000 1.197 313 W CA 1.802 59.210 57.345 0.104 0.000 1.304 313 W CB -0.713 28.839 29.460 0.153 0.000 1.148 313 W HN 0.689 nan 8.180 nan 0.000 0.494 314 G N -0.046 108.651 108.800 -0.171 0.000 2.233 314 G HA2 -0.124 3.836 3.960 0.001 0.000 0.270 314 G HA3 -0.124 3.836 3.960 0.001 0.000 0.270 314 G C 1.311 175.747 174.900 -0.772 0.000 1.011 314 G CA 1.242 46.114 45.100 -0.381 0.000 0.762 314 G HN 1.590 nan 8.290 nan 0.000 0.511 315 G N -1.499 106.222 108.800 -1.798 0.000 2.184 315 G HA2 -0.296 3.664 3.960 0.001 0.000 0.264 315 G HA3 -0.296 3.664 3.960 0.001 0.000 0.264 315 G C 0.294 174.692 174.900 -0.836 0.000 0.975 315 G CA 1.115 45.149 45.100 -1.777 0.000 0.642 315 G HN 1.074 nan 8.290 nan 0.000 0.536 316 K N 0.517 120.568 120.400 -0.581 0.000 2.253 316 K HA 0.391 4.711 4.320 0.001 0.000 0.277 316 K C 1.174 177.897 176.600 0.206 0.000 1.053 316 K CA -0.579 55.636 56.287 -0.120 0.000 0.892 316 K CB 1.221 33.675 32.500 -0.076 0.000 1.102 316 K HN 0.153 nan 8.250 nan 0.000 0.469 317 K N 1.801 122.299 120.400 0.163 0.000 2.281 317 K HA -0.208 4.113 4.320 0.001 0.000 0.203 317 K C 0.803 177.577 176.600 0.290 0.000 1.046 317 K CA 1.487 57.937 56.287 0.272 0.000 0.938 317 K CB 0.096 32.574 32.500 -0.036 0.000 0.737 317 K HN 0.486 nan 8.250 nan 0.000 0.458 318 E N 0.613 120.918 120.200 0.175 0.000 2.268 318 E HA -0.109 4.242 4.350 0.001 0.000 0.195 318 E C 0.685 177.386 176.600 0.169 0.000 0.995 318 E CA 0.885 57.369 56.400 0.140 0.000 0.836 318 E CB -0.131 29.618 29.700 0.081 0.000 0.763 318 E HN 0.386 nan 8.360 nan 0.000 0.491 319 N N 0.242 119.081 118.700 0.232 0.000 2.314 319 N HA 0.066 4.807 4.740 0.001 0.000 0.200 319 N C 1.065 176.745 175.510 0.283 0.000 1.135 319 N CA -0.296 52.897 53.050 0.239 0.000 0.835 319 N CB 0.201 38.833 38.487 0.241 0.000 0.989 319 N HN 0.022 nan 8.380 nan 0.000 0.478 320 L N 1.620 123.019 121.223 0.294 0.000 1.963 320 L HA -0.279 4.062 4.340 0.001 0.000 0.220 320 L C 2.003 178.942 176.870 0.116 0.000 1.076 320 L CA 1.910 56.872 54.840 0.204 0.000 0.772 320 L CB -0.196 41.975 42.059 0.186 0.000 0.892 320 L HN 0.006 nan 8.230 nan 0.000 0.435 321 K N -0.225 120.238 120.400 0.105 0.000 2.057 321 K HA -0.079 4.242 4.320 0.001 0.000 0.207 321 K C 2.116 178.767 176.600 0.085 0.000 1.049 321 K CA 1.466 57.800 56.287 0.077 0.000 0.931 321 K CB -0.908 31.633 32.500 0.068 0.000 0.714 321 K HN 0.540 nan 8.250 nan 0.000 0.440 322 A N 1.526 124.408 122.820 0.104 0.000 1.877 322 A HA -0.095 4.226 4.320 0.001 0.000 0.216 322 A C 2.452 180.107 177.584 0.119 0.000 1.186 322 A CA 2.155 54.253 52.037 0.102 0.000 0.620 322 A CB -0.645 18.419 19.000 0.107 0.000 0.822 322 A HN 0.305 nan 8.150 nan 0.000 0.443 323 A N -0.627 122.286 122.820 0.155 0.000 1.877 323 A HA -0.223 4.098 4.320 0.001 0.000 0.216 323 A C 2.126 179.789 177.584 0.131 0.000 1.186 323 A CA 1.673 53.815 52.037 0.174 0.000 0.620 323 A CB -0.671 18.472 19.000 0.238 0.000 0.822 323 A HN 0.649 nan 8.150 nan 0.000 0.443 324 Q N -1.107 118.748 119.800 0.090 0.000 2.124 324 Q HA -0.231 4.109 4.340 0.001 0.000 0.202 324 Q C 2.047 178.120 176.000 0.121 0.000 0.977 324 Q CA 1.523 57.386 55.803 0.100 0.000 0.850 324 Q CB -0.167 28.600 28.738 0.049 0.000 0.901 324 Q HN 0.726 nan 8.270 nan 0.000 0.429 325 E N 1.088 121.339 120.200 0.085 0.000 2.118 325 E HA -0.204 4.147 4.350 0.001 0.000 0.195 325 E C 1.710 178.345 176.600 0.057 0.000 0.992 325 E CA 1.189 57.624 56.400 0.057 0.000 0.804 325 E CB 0.092 29.823 29.700 0.052 0.000 0.741 325 E HN 0.225 nan 8.360 nan 0.000 0.458 326 E N -0.509 119.746 120.200 0.090 0.000 2.077 326 E HA -0.190 4.160 4.350 0.001 0.000 0.193 326 E C 1.990 178.652 176.600 0.103 0.000 0.989 326 E CA 1.116 57.570 56.400 0.090 0.000 0.800 326 E CB -0.677 29.090 29.700 0.113 0.000 0.746 326 E HN 0.446 nan 8.360 nan 0.000 0.452 327 Y N 1.767 122.074 120.300 0.012 0.000 2.145 327 Y HA -0.198 4.353 4.550 0.001 0.000 0.286 327 Y C 2.230 178.121 175.900 -0.014 0.000 1.145 327 Y CA 1.042 59.139 58.100 -0.005 0.000 1.148 327 Y CB -0.497 37.945 38.460 -0.030 0.000 0.981 327 Y HN -0.200 nan 8.280 nan 0.000 0.507 328 V N 0.810 120.580 119.914 -0.240 0.000 2.332 328 V HA -0.329 3.791 4.120 0.001 0.000 0.248 328 V C 2.290 178.249 176.094 -0.224 0.000 1.055 328 V CA 2.413 64.522 62.300 -0.319 0.000 1.038 328 V CB -0.663 31.084 31.823 -0.128 0.000 0.651 328 V HN 0.314 nan 8.190 nan 0.000 0.450 329 K N -0.435 119.895 120.400 -0.116 0.000 2.097 329 K HA -0.133 4.188 4.320 0.001 0.000 0.206 329 K C 2.382 178.915 176.600 -0.111 0.000 1.049 329 K CA 1.099 57.341 56.287 -0.075 0.000 0.933 329 K CB -0.176 32.313 32.500 -0.018 0.000 0.717 329 K HN 0.239 nan 8.250 nan 0.000 0.442 330 R N 0.227 120.647 120.500 -0.133 0.000 2.090 330 R HA 0.050 4.391 4.340 0.001 0.000 0.228 330 R C 2.164 178.304 176.300 -0.268 0.000 1.110 330 R CA 1.266 57.268 56.100 -0.163 0.000 0.973 330 R CB -0.942 29.315 30.300 -0.071 0.000 0.869 330 R HN 0.221 nan 8.270 nan 0.000 0.440 331 A N 1.099 123.721 122.820 -0.330 0.000 1.902 331 A HA -0.081 4.239 4.320 0.001 0.000 0.217 331 A C 2.334 179.778 177.584 -0.233 0.000 1.181 331 A CA 1.104 52.944 52.037 -0.328 0.000 0.623 331 A CB -0.538 18.169 19.000 -0.488 0.000 0.818 331 A HN 0.188 nan 8.150 nan 0.000 0.443 332 L N -0.930 120.177 121.223 -0.193 0.000 2.056 332 L HA -0.147 4.193 4.340 0.001 0.000 0.207 332 L C 3.117 179.911 176.870 -0.127 0.000 1.078 332 L CA 0.938 55.710 54.840 -0.113 0.000 0.749 332 L CB -0.563 41.456 42.059 -0.068 0.000 0.901 332 L HN 0.435 nan 8.230 nan 0.000 0.433 333 A N 0.358 123.059 122.820 -0.198 0.000 1.883 333 A HA -0.217 4.104 4.320 0.001 0.000 0.217 333 A C 2.047 179.286 177.584 -0.575 0.000 1.186 333 A CA 1.945 53.746 52.037 -0.393 0.000 0.624 333 A CB -0.573 18.118 19.000 -0.515 0.000 0.822 333 A HN 0.455 nan 8.150 nan 0.000 0.444 334 N N -0.319 118.054 118.700 -0.546 0.000 2.331 334 N HA -0.091 4.650 4.740 0.001 0.000 0.180 334 N C 1.962 177.281 175.510 -0.319 0.000 1.019 334 N CA 1.254 53.912 53.050 -0.654 0.000 0.881 334 N CB -0.241 37.433 38.487 -1.355 0.000 0.972 334 N HN 0.499 nan 8.380 nan 0.000 0.435 335 S N 1.047 116.663 115.700 -0.140 0.000 2.368 335 S HA 0.043 4.514 4.470 0.001 0.000 0.225 335 S C 2.018 176.647 174.600 0.049 0.000 1.030 335 S CA 0.569 58.817 58.200 0.080 0.000 0.999 335 S CB -0.102 63.131 63.200 0.055 0.000 0.844 335 S HN 0.197 nan 8.310 nan 0.000 0.459 336 L N 0.974 122.203 121.223 0.010 0.000 2.093 336 L HA -0.021 4.320 4.340 0.001 0.000 0.208 336 L C 2.976 179.893 176.870 0.078 0.000 1.085 336 L CA 1.105 55.986 54.840 0.069 0.000 0.755 336 L CB -0.755 41.392 42.059 0.148 0.000 0.904 336 L HN 0.408 nan 8.230 nan 0.000 0.435 337 A N 0.300 123.123 122.820 0.004 0.000 1.883 337 A HA -0.271 4.050 4.320 0.001 0.000 0.217 337 A C 2.342 179.968 177.584 0.071 0.000 1.186 337 A CA 1.760 53.809 52.037 0.020 0.000 0.624 337 A CB -1.233 17.686 19.000 -0.135 0.000 0.822 337 A HN 0.712 nan 8.150 nan 0.000 0.444 338 C N -1.341 118.021 119.300 0.103 0.000 2.503 338 C HA 0.186 4.646 4.460 0.001 0.000 0.285 338 C C 1.623 176.674 174.990 0.102 0.000 1.473 338 C CA 0.598 59.702 59.018 0.144 0.000 1.708 338 C CB -1.807 26.059 27.740 0.209 0.000 1.638 338 C HN 0.626 nan 8.230 nan 0.000 0.585 339 Q N 0.068 119.919 119.800 0.085 0.000 2.164 339 Q HA 0.274 4.615 4.340 0.001 0.000 0.226 339 Q C 1.396 177.434 176.000 0.063 0.000 0.813 339 Q CA 0.431 56.273 55.803 0.066 0.000 0.978 339 Q CB 0.825 29.597 28.738 0.057 0.000 1.149 339 Q HN 0.719 nan 8.270 nan 0.000 0.489 340 G N 2.425 111.270 108.800 0.074 0.000 2.221 340 G HA2 -0.298 3.662 3.960 0.001 0.000 0.265 340 G HA3 -0.298 3.662 3.960 0.001 0.000 0.265 340 G C 0.253 175.191 174.900 0.065 0.000 1.041 340 G CA 0.551 45.692 45.100 0.068 0.000 0.807 340 G HN 0.271 nan 8.290 nan 0.000 0.502 341 K N -0.925 119.525 120.400 0.084 0.000 2.592 341 K HA 0.241 4.562 4.320 0.001 0.000 0.203 341 K C -0.156 176.507 176.600 0.104 0.000 1.070 341 K CA -0.618 55.710 56.287 0.069 0.000 1.062 341 K CB 0.946 33.479 32.500 0.054 0.000 0.814 341 K HN 0.344 nan 8.250 nan 0.000 0.502 342 Y N 2.272 122.562 120.300 -0.017 0.000 2.320 342 Y HA 0.226 4.777 4.550 0.001 0.000 0.334 342 Y C -0.271 175.609 175.900 -0.035 0.000 1.055 342 Y CA -0.458 57.624 58.100 -0.029 0.000 1.143 342 Y CB 1.172 39.609 38.460 -0.039 0.000 1.193 342 Y HN 0.040 nan 8.280 nan 0.000 0.477 343 T N 5.612 119.713 114.554 -0.755 0.000 2.985 343 T HA 0.488 4.839 4.350 0.001 0.000 0.315 343 T C -2.718 171.502 174.700 -0.799 0.000 1.001 343 T CA -1.885 59.850 62.100 -0.609 0.000 1.016 343 T CB 0.983 69.684 68.868 -0.278 0.000 0.993 343 T HN 0.391 nan 8.240 nan 0.000 0.454 344 P HA 0.234 nan 4.420 nan 0.000 0.269 344 P C 0.592 177.757 177.300 -0.226 0.000 1.205 344 P CA 0.716 63.557 63.100 -0.432 0.000 0.780 344 P CB 0.202 31.786 31.700 -0.193 0.000 0.858 361 H N 0.171 119.357 119.070 0.193 0.000 2.553 361 H HA 0.432 4.989 4.556 0.001 0.000 0.265 361 H C 1.386 176.797 175.328 0.137 0.000 0.964 361 H CA 0.838 56.972 56.048 0.143 0.000 1.156 361 H CB 0.632 30.447 29.762 0.088 0.000 1.411 361 H HN 0.535 nan 8.280 nan 0.000 0.558 362 A N 0.192 123.165 122.820 0.254 0.000 2.238 362 A HA 0.096 4.417 4.320 0.001 0.000 0.208 362 A C -0.044 177.453 177.584 -0.145 0.000 1.177 362 A CA 0.173 52.233 52.037 0.039 0.000 0.804 362 A CB -0.265 18.704 19.000 -0.051 0.000 0.823 362 A HN 0.108 nan 8.150 nan 0.000 0.482 363 Y N 0.000 120.348 120.300 0.080 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 363 Y CA 0.000 58.143 58.100 0.072 0.000 1.940 363 Y CB 0.000 38.492 38.460 0.053 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758