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 2quv_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 XXXXXXXISN 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 0.000 177.069 177.300 -0.385 0.000 1.155 1 P CA 0.000 62.968 63.100 -0.221 0.000 0.800 1 P CB 0.000 31.527 31.700 -0.288 0.000 0.726 2 H N 0.751 119.800 119.070 -0.036 0.000 2.505 2 H HA 0.454 5.010 4.556 0.000 0.000 0.338 2 H C -0.272 174.900 175.328 -0.259 0.000 1.057 2 H CA -0.472 55.494 56.048 -0.137 0.000 1.202 2 H CB 2.522 32.203 29.762 -0.135 0.000 1.466 2 H HN -0.011 nan 8.280 nan 0.000 0.499 3 S N 2.500 118.092 115.700 -0.180 0.000 2.565 3 S HA 0.096 4.565 4.470 -0.000 0.000 0.276 3 S C -0.249 174.067 174.600 -0.473 0.000 1.326 3 S CA -0.294 57.759 58.200 -0.245 0.000 1.045 3 S CB 0.127 63.241 63.200 -0.143 0.000 0.918 3 S HN 0.579 nan 8.310 nan 0.000 0.505 4 H N 3.900 122.899 119.070 -0.119 0.000 2.448 4 H HA 0.280 4.836 4.556 0.000 0.000 0.237 4 H C -2.400 172.859 175.328 -0.116 0.000 1.391 4 H CA -1.542 54.447 56.048 -0.098 0.000 1.477 4 H CB 0.154 29.861 29.762 -0.091 0.000 1.520 4 H HN 0.543 nan 8.280 nan 0.000 0.502 5 P HA -0.131 nan 4.420 nan 0.000 0.247 5 P C 0.843 178.130 177.300 -0.022 0.000 1.103 5 P CA 0.384 63.461 63.100 -0.038 0.000 0.797 5 P CB 0.418 32.097 31.700 -0.034 0.000 0.710 6 A N 4.062 126.866 122.820 -0.027 0.000 1.970 6 A HA 0.069 4.388 4.320 -0.000 0.000 0.216 6 A C 0.756 178.328 177.584 -0.020 0.000 1.170 6 A CA 1.034 53.071 52.037 0.000 0.000 0.645 6 A CB -0.093 18.933 19.000 0.043 0.000 0.816 6 A HN 0.496 nan 8.150 nan 0.000 0.447 7 L N -0.448 120.742 121.223 -0.055 0.000 2.371 7 L HA 0.420 4.760 4.340 -0.000 0.000 0.262 7 L C 0.124 176.928 176.870 -0.110 0.000 1.006 7 L CA -0.837 53.947 54.840 -0.093 0.000 0.818 7 L CB 2.342 44.303 42.059 -0.163 0.000 1.354 7 L HN 0.214 nan 8.230 nan 0.000 0.415 8 T N -2.496 112.000 114.554 -0.097 0.000 2.874 8 T HA 0.341 4.691 4.350 -0.000 0.000 0.281 8 T C -2.105 172.525 174.700 -0.117 0.000 0.994 8 T CA -1.795 60.254 62.100 -0.085 0.000 1.015 8 T CB 1.568 70.403 68.868 -0.055 0.000 1.028 8 T HN 0.298 nan 8.240 nan 0.000 0.523 9 P HA -0.099 nan 4.420 nan 0.000 0.216 9 P C 1.224 178.476 177.300 -0.080 0.000 1.153 9 P CA 1.099 64.145 63.100 -0.091 0.000 0.858 9 P CB 0.052 31.721 31.700 -0.053 0.000 0.789 10 E N -0.428 119.737 120.200 -0.058 0.000 2.051 10 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 10 E C 2.160 178.734 176.600 -0.044 0.000 0.991 10 E CA 1.269 57.646 56.400 -0.038 0.000 0.799 10 E CB -0.904 28.780 29.700 -0.027 0.000 0.748 10 E HN 0.393 nan 8.360 nan 0.000 0.449 11 Q N 0.404 120.165 119.800 -0.065 0.000 2.124 11 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 11 Q C 2.011 177.954 176.000 -0.095 0.000 0.977 11 Q CA 1.227 56.991 55.803 -0.064 0.000 0.850 11 Q CB -0.116 28.578 28.738 -0.074 0.000 0.901 11 Q HN 0.208 nan 8.270 nan 0.000 0.429 12 K N 0.849 121.122 120.400 -0.212 0.000 2.057 12 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 12 K C 2.078 178.679 176.600 0.002 0.000 1.050 12 K CA 0.956 57.020 56.287 -0.370 0.000 0.935 12 K CB -0.105 31.973 32.500 -0.704 0.000 0.715 12 K HN 0.052 nan 8.250 nan 0.000 0.439 13 K N 1.669 122.068 120.400 -0.001 0.000 2.032 13 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 13 K C 2.160 178.802 176.600 0.071 0.000 1.048 13 K CA 1.695 58.013 56.287 0.052 0.000 0.927 13 K CB 0.031 32.540 32.500 0.016 0.000 0.712 13 K HN 0.157 nan 8.250 nan 0.000 0.441 14 E N 0.612 120.841 120.200 0.048 0.000 2.038 14 E HA -0.216 4.133 4.350 -0.000 0.000 0.195 14 E C 2.133 178.789 176.600 0.092 0.000 1.000 14 E CA 1.384 57.818 56.400 0.056 0.000 0.803 14 E CB -0.121 29.602 29.700 0.038 0.000 0.750 14 E HN 0.310 nan 8.360 nan 0.000 0.448 15 L N 0.475 121.767 121.223 0.116 0.000 2.012 15 L HA -0.188 4.151 4.340 -0.000 0.000 0.210 15 L C 2.863 179.843 176.870 0.184 0.000 1.073 15 L CA 1.352 56.285 54.840 0.155 0.000 0.748 15 L CB -0.569 41.614 42.059 0.208 0.000 0.891 15 L HN 0.193 nan 8.230 nan 0.000 0.431 16 S N -0.382 115.478 115.700 0.267 0.000 2.368 16 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 16 S C 1.665 176.439 174.600 0.290 0.000 1.030 16 S CA 1.679 60.048 58.200 0.282 0.000 0.999 16 S CB -0.232 63.161 63.200 0.321 0.000 0.844 16 S HN 0.402 nan 8.310 nan 0.000 0.459 17 D N 1.082 121.584 120.400 0.170 0.000 2.144 17 D HA -0.012 4.627 4.640 -0.000 0.000 0.200 17 D C 1.898 178.266 176.300 0.113 0.000 0.978 17 D CA 0.981 55.051 54.000 0.115 0.000 0.833 17 D CB -0.356 40.479 40.800 0.057 0.000 0.961 17 D HN 0.461 nan 8.370 nan 0.000 0.470 18 I N 1.169 121.797 120.570 0.096 0.000 2.179 18 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 18 I C 2.509 178.637 176.117 0.018 0.000 1.088 18 I CA 0.995 62.335 61.300 0.066 0.000 1.357 18 I CB -0.257 37.793 38.000 0.083 0.000 1.051 18 I HN -0.080 nan 8.210 nan 0.000 0.409 19 A N 0.329 123.155 122.820 0.011 0.000 1.908 19 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 19 A C 2.066 179.559 177.584 -0.151 0.000 1.181 19 A CA 2.082 54.056 52.037 -0.105 0.000 0.627 19 A CB -1.124 17.799 19.000 -0.129 0.000 0.818 19 A HN 0.454 nan 8.150 nan 0.000 0.445 20 H N -0.820 118.214 119.070 -0.059 0.000 2.357 20 H HA -0.000 4.556 4.556 -0.001 0.000 0.301 20 H C 2.346 177.634 175.328 -0.067 0.000 1.082 20 H CA 1.666 57.680 56.048 -0.057 0.000 1.342 20 H CB -0.041 29.702 29.762 -0.031 0.000 1.389 20 H HN 0.400 nan 8.280 nan 0.000 0.511 21 R N 0.130 120.667 120.500 0.062 0.000 2.096 21 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 21 R C 2.155 178.419 176.300 -0.060 0.000 1.127 21 R CA 1.388 57.492 56.100 0.007 0.000 0.968 21 R CB -0.282 30.026 30.300 0.013 0.000 0.861 21 R HN 0.370 nan 8.270 nan 0.000 0.440 22 I N 0.689 121.184 120.570 -0.124 0.000 2.226 22 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 22 I C 1.818 177.794 176.117 -0.234 0.000 1.100 22 I CA 1.155 62.320 61.300 -0.225 0.000 1.374 22 I CB -0.053 37.707 38.000 -0.400 0.000 1.057 22 I HN 0.030 nan 8.210 nan 0.000 0.413 23 V N -1.413 118.377 119.914 -0.206 0.000 3.099 23 V HA 0.530 4.650 4.120 -0.000 0.000 0.356 23 V C 0.878 176.904 176.094 -0.114 0.000 1.364 23 V CA -0.750 61.432 62.300 -0.197 0.000 1.229 23 V CB -1.081 30.615 31.823 -0.211 0.000 1.227 23 V HN 0.160 nan 8.190 nan 0.000 0.493 24 A N 1.494 124.268 122.820 -0.076 0.000 2.547 24 A HA 0.442 4.762 4.320 -0.000 0.000 0.233 24 A C -1.908 175.659 177.584 -0.029 0.000 1.067 24 A CA -0.682 51.339 52.037 -0.026 0.000 0.763 24 A CB -0.736 18.255 19.000 -0.014 0.000 1.007 24 A HN 0.504 nan 8.150 nan 0.000 0.506 25 P HA 0.106 nan 4.420 nan 0.000 0.257 25 P C 1.067 178.370 177.300 0.006 0.000 1.162 25 P CA 2.246 65.349 63.100 0.005 0.000 0.762 25 P CB 0.172 31.880 31.700 0.012 0.000 0.753 26 G N 2.247 111.059 108.800 0.019 0.000 2.205 26 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.261 26 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.261 26 G C 0.093 175.016 174.900 0.039 0.000 0.980 26 G CA -0.053 45.071 45.100 0.040 0.000 0.632 26 G HN 0.537 nan 8.290 nan 0.000 0.533 27 K N 0.464 120.845 120.400 -0.032 0.000 2.110 27 K HA 0.629 4.949 4.320 -0.000 0.000 0.263 27 K C 0.567 176.962 176.600 -0.343 0.000 0.975 27 K CA -0.020 56.202 56.287 -0.108 0.000 0.895 27 K CB 1.822 34.255 32.500 -0.112 0.000 1.060 27 K HN 0.349 nan 8.250 nan 0.000 0.448 28 G N 1.181 109.602 108.800 -0.632 0.000 2.921 28 G HA2 0.646 4.606 3.960 -0.000 0.000 0.291 28 G HA3 0.646 4.606 3.960 -0.000 0.000 0.291 28 G C -1.187 173.150 174.900 -0.937 0.000 1.370 28 G CA -0.783 43.363 45.100 -1.589 0.000 0.847 28 G HN 0.448 nan 8.290 nan 0.000 0.532 29 I N 0.330 120.364 120.570 -0.894 0.000 2.474 29 I HA 0.344 4.514 4.170 -0.000 0.000 0.294 29 I C -1.000 175.134 176.117 0.028 0.000 1.005 29 I CA -0.769 60.367 61.300 -0.275 0.000 1.113 29 I CB 2.168 40.044 38.000 -0.207 0.000 1.289 29 I HN 0.310 nan 8.210 nan 0.000 0.436 30 L N 6.768 128.065 121.223 0.123 0.000 2.257 30 L HA 0.619 4.959 4.340 -0.000 0.000 0.290 30 L C 0.102 177.046 176.870 0.124 0.000 1.044 30 L CA 0.009 54.962 54.840 0.188 0.000 0.810 30 L CB 1.050 43.210 42.059 0.168 0.000 1.193 30 L HN 0.669 nan 8.230 nan 0.000 0.425 31 A N 4.983 127.892 122.820 0.147 0.000 2.506 31 A HA 0.679 4.999 4.320 -0.000 0.000 0.320 31 A C 0.588 178.208 177.584 0.060 0.000 1.424 31 A CA 0.146 52.251 52.037 0.114 0.000 1.044 31 A CB -0.138 18.950 19.000 0.147 0.000 1.140 31 A HN 1.093 nan 8.150 nan 0.000 0.538 32 A N 2.851 125.677 122.820 0.009 0.000 2.701 32 A HA 0.353 4.673 4.320 -0.000 0.000 0.297 32 A C 0.454 178.039 177.584 0.003 0.000 1.197 32 A CA 0.105 52.120 52.037 -0.037 0.000 0.963 32 A CB -0.053 18.853 19.000 -0.157 0.000 1.175 32 A HN 0.716 nan 8.150 nan 0.000 0.531 33 D N -0.175 120.251 120.400 0.044 0.000 2.561 33 D HA 0.098 4.738 4.640 -0.000 0.000 0.232 33 D C -0.500 175.846 176.300 0.077 0.000 1.198 33 D CA -0.138 53.926 54.000 0.107 0.000 0.826 33 D CB -0.002 40.860 40.800 0.103 0.000 0.992 33 D HN 0.321 nan 8.370 nan 0.000 0.490 34 E N 0.910 121.104 120.200 -0.010 0.000 2.384 34 E HA 0.167 4.517 4.350 -0.000 0.000 0.266 34 E C 0.658 177.014 176.600 -0.407 0.000 1.012 34 E CA -0.200 56.129 56.400 -0.118 0.000 0.901 34 E CB 0.845 30.511 29.700 -0.058 0.000 0.967 34 E HN 0.296 nan 8.360 nan 0.000 0.435 35 S N 1.401 116.753 115.700 -0.580 0.000 2.661 35 S HA 0.134 4.604 4.470 -0.000 0.000 0.265 35 S C 1.066 175.309 174.600 -0.595 0.000 1.225 35 S CA -0.428 57.091 58.200 -1.135 0.000 0.986 35 S CB 1.037 63.828 63.200 -0.683 0.000 1.008 35 S HN 0.479 nan 8.310 nan 0.000 0.565 36 T N 1.124 115.389 114.554 -0.482 0.000 2.684 36 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 36 T C 1.933 176.559 174.700 -0.124 0.000 1.036 36 T CA 1.848 63.839 62.100 -0.181 0.000 1.148 36 T CB -1.178 67.654 68.868 -0.059 0.000 0.863 36 T HN 0.863 nan 8.240 nan 0.000 0.436 37 G N -0.053 108.673 108.800 -0.122 0.000 2.511 37 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.217 37 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.217 37 G C 1.763 176.613 174.900 -0.082 0.000 1.133 37 G CA 0.957 46.010 45.100 -0.079 0.000 0.792 37 G HN 0.521 nan 8.290 nan 0.000 0.539 38 S N -0.146 115.482 115.700 -0.120 0.000 2.425 38 S HA 0.015 4.485 4.470 -0.000 0.000 0.225 38 S C 2.110 176.666 174.600 -0.073 0.000 1.024 38 S CA 0.528 58.671 58.200 -0.095 0.000 0.951 38 S CB -0.086 63.044 63.200 -0.117 0.000 0.796 38 S HN 0.184 nan 8.310 nan 0.000 0.498 39 I N 1.837 122.356 120.570 -0.086 0.000 3.059 39 I HA 0.292 4.462 4.170 -0.000 0.000 0.270 39 I C 2.124 178.221 176.117 -0.034 0.000 1.238 39 I CA 0.620 61.893 61.300 -0.045 0.000 1.478 39 I CB -0.557 37.425 38.000 -0.030 0.000 1.097 39 I HN 0.283 nan 8.210 nan 0.000 0.455 40 A N 0.496 123.292 122.820 -0.040 0.000 1.892 40 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 40 A C 2.232 179.796 177.584 -0.032 0.000 1.188 40 A CA 2.076 54.094 52.037 -0.031 0.000 0.631 40 A CB -0.590 18.391 19.000 -0.031 0.000 0.822 40 A HN 0.344 nan 8.150 nan 0.000 0.447 41 K N -0.384 119.996 120.400 -0.033 0.000 2.097 41 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 41 K C 2.224 178.802 176.600 -0.036 0.000 1.049 41 K CA 1.212 57.480 56.287 -0.032 0.000 0.933 41 K CB -0.205 32.279 32.500 -0.027 0.000 0.717 41 K HN 0.348 nan 8.250 nan 0.000 0.442 42 R N 0.634 121.113 120.500 -0.036 0.000 2.088 42 R HA -0.081 4.258 4.340 -0.000 0.000 0.232 42 R C 2.322 178.582 176.300 -0.066 0.000 1.136 42 R CA 1.483 57.555 56.100 -0.047 0.000 0.926 42 R CB -1.293 28.975 30.300 -0.053 0.000 0.837 42 R HN 0.239 nan 8.270 nan 0.000 0.429 43 L N 0.960 122.145 121.223 -0.063 0.000 2.127 43 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 43 L C 2.784 179.599 176.870 -0.092 0.000 1.089 43 L CA 1.474 56.267 54.840 -0.078 0.000 0.757 43 L CB -0.527 41.513 42.059 -0.032 0.000 0.899 43 L HN 0.275 nan 8.230 nan 0.000 0.434 44 Q N 0.588 120.348 119.800 -0.066 0.000 2.046 44 Q HA -0.199 4.140 4.340 -0.000 0.000 0.200 44 Q C 2.307 178.266 176.000 -0.068 0.000 0.975 44 Q CA 2.092 57.858 55.803 -0.062 0.000 0.836 44 Q CB -0.059 28.652 28.738 -0.045 0.000 0.896 44 Q HN 0.533 nan 8.270 nan 0.000 0.428 45 S N 0.184 115.847 115.700 -0.062 0.000 2.493 45 S HA -0.132 4.337 4.470 -0.000 0.000 0.243 45 S C 1.348 175.903 174.600 -0.075 0.000 0.991 45 S CA 1.015 59.180 58.200 -0.058 0.000 0.957 45 S CB -0.632 62.541 63.200 -0.045 0.000 0.756 45 S HN 0.609 nan 8.310 nan 0.000 0.521 46 I N -3.687 116.819 120.570 -0.107 0.000 3.491 46 I HA 0.591 4.761 4.170 -0.000 0.000 0.332 46 I C 0.744 176.752 176.117 -0.181 0.000 1.565 46 I CA -0.436 60.775 61.300 -0.148 0.000 1.050 46 I CB -0.168 37.715 38.000 -0.196 0.000 1.348 46 I HN 0.133 nan 8.210 nan 0.000 0.506 47 G N 2.061 110.781 108.800 -0.133 0.000 2.421 47 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.300 47 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.300 47 G C -0.002 174.802 174.900 -0.160 0.000 0.974 47 G CA 0.936 45.961 45.100 -0.126 0.000 1.062 47 G HN 0.543 nan 8.290 nan 0.000 0.514 48 T N -0.009 114.441 114.554 -0.175 0.000 2.791 48 T HA 0.399 4.749 4.350 -0.000 0.000 0.288 48 T C 0.233 174.875 174.700 -0.098 0.000 0.999 48 T CA -0.479 61.505 62.100 -0.193 0.000 0.952 48 T CB 1.632 70.298 68.868 -0.337 0.000 0.938 48 T HN 0.494 nan 8.240 nan 0.000 0.444 49 E N 3.241 123.400 120.200 -0.069 0.000 2.529 49 E HA -0.080 4.269 4.350 -0.000 0.000 0.259 49 E C 0.278 176.881 176.600 0.004 0.000 0.966 49 E CA 0.097 56.480 56.400 -0.029 0.000 0.937 49 E CB 0.328 30.015 29.700 -0.020 0.000 0.923 49 E HN 0.563 nan 8.360 nan 0.000 0.468 50 N N 4.066 122.772 118.700 0.010 0.000 2.671 50 N HA 0.004 4.743 4.740 -0.000 0.000 0.274 50 N C -0.943 174.597 175.510 0.050 0.000 1.188 50 N CA -0.225 52.846 53.050 0.034 0.000 1.065 50 N CB 0.189 38.685 38.487 0.016 0.000 1.415 50 N HN 0.421 nan 8.380 nan 0.000 0.511 51 T N -1.260 113.339 114.554 0.075 0.000 2.932 51 T HA 0.172 4.522 4.350 -0.000 0.000 0.289 51 T C 0.968 175.737 174.700 0.115 0.000 1.039 51 T CA -0.828 61.321 62.100 0.081 0.000 1.024 51 T CB 1.970 70.881 68.868 0.072 0.000 1.090 51 T HN 0.307 nan 8.240 nan 0.000 0.496 52 E N -0.043 120.224 120.200 0.113 0.000 2.118 52 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 52 E C 1.721 178.419 176.600 0.163 0.000 0.992 52 E CA 0.986 57.470 56.400 0.139 0.000 0.804 52 E CB 0.067 29.843 29.700 0.126 0.000 0.741 52 E HN 0.670 nan 8.360 nan 0.000 0.458 53 E N 0.915 121.204 120.200 0.147 0.000 2.051 53 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 53 E C 1.798 178.544 176.600 0.244 0.000 0.991 53 E CA 0.903 57.405 56.400 0.170 0.000 0.799 53 E CB -0.277 29.498 29.700 0.125 0.000 0.748 53 E HN 0.278 nan 8.360 nan 0.000 0.449 54 N N 0.559 119.406 118.700 0.246 0.000 2.244 54 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 54 N C 1.880 177.642 175.510 0.420 0.000 1.016 54 N CA 0.695 53.975 53.050 0.383 0.000 0.866 54 N CB -0.208 38.480 38.487 0.334 0.000 0.980 54 N HN 0.187 nan 8.380 nan 0.000 0.430 55 R N 0.750 121.428 120.500 0.298 0.000 2.075 55 R HA 0.010 4.350 4.340 -0.000 0.000 0.232 55 R C 2.281 178.722 176.300 0.235 0.000 1.126 55 R CA 0.665 56.924 56.100 0.265 0.000 0.963 55 R CB -0.194 30.228 30.300 0.203 0.000 0.858 55 R HN 0.213 nan 8.270 nan 0.000 0.435 56 R N 0.287 120.942 120.500 0.259 0.000 2.073 56 R HA -0.167 4.172 4.340 -0.000 0.000 0.234 56 R C 2.116 178.568 176.300 0.254 0.000 1.134 56 R CA 1.568 57.846 56.100 0.298 0.000 0.952 56 R CB -0.327 30.141 30.300 0.281 0.000 0.850 56 R HN 0.142 nan 8.270 nan 0.000 0.433 57 F N 0.389 120.409 119.950 0.116 0.000 2.102 57 F HA -0.272 4.254 4.527 -0.000 0.000 0.298 57 F C 2.110 177.789 175.800 -0.201 0.000 1.105 57 F CA 1.701 59.718 58.000 0.029 0.000 1.239 57 F CB -0.601 38.471 39.000 0.120 0.000 0.991 57 F HN 0.097 nan 8.300 nan 0.000 0.474 58 Y N 1.181 121.276 120.300 -0.341 0.000 2.145 58 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 58 Y C 2.452 178.017 175.900 -0.559 0.000 1.145 58 Y CA 1.855 59.498 58.100 -0.761 0.000 1.148 58 Y CB -0.707 37.385 38.460 -0.614 0.000 0.981 58 Y HN -0.098 nan 8.280 nan 0.000 0.507 59 R N 0.510 120.692 120.500 -0.530 0.000 2.081 59 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 59 R C 2.448 178.269 176.300 -0.799 0.000 1.131 59 R CA 1.715 57.393 56.100 -0.704 0.000 0.960 59 R CB -0.988 28.991 30.300 -0.536 0.000 0.856 59 R HN 0.614 nan 8.270 nan 0.000 0.436 60 Q N 0.396 119.842 119.800 -0.590 0.000 2.096 60 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 60 Q C 2.011 177.715 176.000 -0.493 0.000 0.982 60 Q CA 1.781 57.335 55.803 -0.415 0.000 0.850 60 Q CB -0.266 28.411 28.738 -0.101 0.000 0.901 60 Q HN 0.435 nan 8.270 nan 0.000 0.422 61 L N 0.183 121.007 121.223 -0.665 0.000 2.043 61 L HA -0.228 4.111 4.340 -0.000 0.000 0.212 61 L C 2.109 178.695 176.870 -0.474 0.000 1.075 61 L CA 1.349 55.823 54.840 -0.610 0.000 0.752 61 L CB -0.124 41.485 42.059 -0.750 0.000 0.891 61 L HN 0.350 nan 8.230 nan 0.000 0.432 62 L N -0.876 119.966 121.223 -0.635 0.000 2.095 62 L HA -0.156 4.183 4.340 -0.000 0.000 0.204 62 L C 2.443 179.072 176.870 -0.403 0.000 1.080 62 L CA 0.777 55.218 54.840 -0.664 0.000 0.759 62 L CB -0.381 41.088 42.059 -0.982 0.000 0.914 62 L HN 0.268 nan 8.230 nan 0.000 0.439 63 L N -0.350 120.615 121.223 -0.431 0.000 2.201 63 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 63 L C 2.091 178.878 176.870 -0.139 0.000 1.105 63 L CA 1.485 56.154 54.840 -0.285 0.000 0.775 63 L CB -0.797 41.002 42.059 -0.433 0.000 0.913 63 L HN 0.428 nan 8.230 nan 0.000 0.440 64 T N -2.948 111.518 114.554 -0.147 0.000 3.186 64 T HA 0.464 4.813 4.350 -0.000 0.000 0.257 64 T C 0.694 175.371 174.700 -0.038 0.000 1.029 64 T CA -0.104 61.954 62.100 -0.070 0.000 0.916 64 T CB -0.030 68.796 68.868 -0.070 0.000 1.041 64 T HN 0.163 nan 8.240 nan 0.000 0.562 65 A N 2.562 125.381 122.820 -0.002 0.000 2.466 65 A HA 0.410 4.730 4.320 -0.000 0.000 0.238 65 A C 0.515 178.113 177.584 0.023 0.000 1.074 65 A CA -0.372 51.693 52.037 0.046 0.000 0.774 65 A CB -0.323 18.785 19.000 0.179 0.000 1.015 65 A HN 0.780 nan 8.150 nan 0.000 0.498 66 D N 0.583 120.989 120.400 0.011 0.000 2.390 66 D HA 0.046 4.686 4.640 -0.000 0.000 0.236 66 D C 0.031 176.329 176.300 -0.004 0.000 1.189 66 D CA 0.068 54.069 54.000 0.002 0.000 0.887 66 D CB 0.345 41.145 40.800 0.001 0.000 1.198 66 D HN 0.432 nan 8.370 nan 0.000 0.444 67 D N -0.083 120.316 120.400 -0.002 0.000 2.397 67 D HA -0.159 4.481 4.640 -0.000 0.000 0.219 67 D C 1.610 177.903 176.300 -0.012 0.000 0.975 67 D CA 0.696 54.694 54.000 -0.004 0.000 0.940 67 D CB -0.055 40.745 40.800 -0.001 0.000 0.884 67 D HN 0.412 nan 8.370 nan 0.000 0.505 68 R N -0.256 120.232 120.500 -0.021 0.000 2.148 68 R HA -0.073 4.267 4.340 -0.000 0.000 0.227 68 R C 2.156 178.427 176.300 -0.048 0.000 1.103 68 R CA 0.928 57.009 56.100 -0.032 0.000 0.983 68 R CB -0.026 30.251 30.300 -0.038 0.000 0.874 68 R HN 0.280 nan 8.270 nan 0.000 0.451 69 V N -1.651 118.226 119.914 -0.061 0.000 3.129 69 V HA -0.049 4.070 4.120 -0.000 0.000 0.259 69 V C 1.277 177.356 176.094 -0.026 0.000 1.116 69 V CA 1.134 63.386 62.300 -0.081 0.000 1.127 69 V CB -0.412 31.338 31.823 -0.122 0.000 0.742 69 V HN 0.078 nan 8.190 nan 0.000 0.474 70 N N 2.459 121.152 118.700 -0.011 0.000 2.036 70 N HA -0.122 4.618 4.740 -0.000 0.000 0.199 70 N C -0.361 175.149 175.510 0.001 0.000 1.036 70 N CA 2.695 55.745 53.050 0.001 0.000 0.870 70 N CB -1.712 36.775 38.487 0.001 0.000 1.055 70 N HN 0.510 nan 8.380 nan 0.000 0.436 71 P HA 0.130 nan 4.420 nan 0.000 0.237 71 P C 0.420 177.727 177.300 0.011 0.000 1.178 71 P CA 0.737 63.839 63.100 0.002 0.000 0.766 71 P CB 0.027 31.728 31.700 0.002 0.000 0.876 72 C N -0.577 118.732 119.300 0.017 0.000 2.527 72 C HA 0.218 4.678 4.460 -0.000 0.000 0.280 72 C C 1.184 176.223 174.990 0.082 0.000 1.353 72 C CA -0.043 59.012 59.018 0.060 0.000 1.749 72 C CB -0.394 27.364 27.740 0.030 0.000 2.088 72 C HN 0.089 nan 8.230 nan 0.000 0.508 73 I N 1.967 122.561 120.570 0.038 0.000 2.328 73 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 73 I C 1.287 177.389 176.117 -0.025 0.000 1.012 73 I CA 0.138 61.452 61.300 0.023 0.000 1.195 73 I CB 0.307 38.351 38.000 0.073 0.000 1.350 73 I HN 0.252 nan 8.210 nan 0.000 0.464 74 G N 4.586 113.328 108.800 -0.095 0.000 2.662 74 G HA2 0.365 4.325 3.960 -0.000 0.000 0.212 74 G HA3 0.365 4.325 3.960 -0.000 0.000 0.212 74 G C 0.595 175.451 174.900 -0.074 0.000 1.141 74 G CA 0.319 45.359 45.100 -0.099 0.000 0.797 74 G HN 0.740 nan 8.290 nan 0.000 0.531 75 G N -1.311 107.452 108.800 -0.062 0.000 2.703 75 G HA2 0.481 4.440 3.960 -0.000 0.000 0.294 75 G HA3 0.481 4.440 3.960 -0.000 0.000 0.294 75 G C -2.090 172.901 174.900 0.150 0.000 1.451 75 G CA -0.379 44.765 45.100 0.074 0.000 0.869 75 G HN 0.356 nan 8.290 nan 0.000 0.516 76 V N 1.682 121.740 119.914 0.240 0.000 2.577 76 V HA 0.441 4.561 4.120 -0.000 0.000 0.303 76 V C -0.129 176.021 176.094 0.093 0.000 1.042 76 V CA -0.613 61.762 62.300 0.126 0.000 0.872 76 V CB 1.605 33.434 31.823 0.009 0.000 0.998 76 V HN 0.678 nan 8.190 nan 0.000 0.423 77 I N 5.821 126.444 120.570 0.088 0.000 2.325 77 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 77 I C -0.307 175.768 176.117 -0.071 0.000 1.019 77 I CA -0.054 61.233 61.300 -0.021 0.000 1.302 77 I CB 0.748 38.799 38.000 0.085 0.000 1.401 77 I HN 0.344 nan 8.210 nan 0.000 0.485 78 L N 5.632 126.764 121.223 -0.151 0.000 2.322 78 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 78 L C -0.365 176.478 176.870 -0.046 0.000 1.012 78 L CA -0.784 53.995 54.840 -0.102 0.000 0.815 78 L CB 1.873 43.836 42.059 -0.161 0.000 1.295 78 L HN 0.403 nan 8.230 nan 0.000 0.438 79 F N -0.191 119.704 119.950 -0.092 0.000 2.370 79 F HA 0.214 4.740 4.527 -0.001 0.000 0.324 79 F C 1.438 177.235 175.800 -0.005 0.000 1.116 79 F CA -0.054 57.926 58.000 -0.033 0.000 1.123 79 F CB 0.816 39.826 39.000 0.017 0.000 1.238 79 F HN 0.530 nan 8.300 nan 0.000 0.536 80 H N 1.747 120.191 119.070 -1.044 0.000 2.267 80 H HA -0.243 4.312 4.556 -0.000 0.000 0.291 80 H C 2.171 177.410 175.328 -0.149 0.000 1.094 80 H CA 2.694 58.418 56.048 -0.540 0.000 1.227 80 H CB -0.170 29.278 29.762 -0.524 0.000 1.351 80 H HN 0.831 nan 8.280 nan 0.000 0.483 81 E N -0.938 119.282 120.200 0.033 0.000 2.068 81 E HA -0.253 4.097 4.350 -0.000 0.000 0.207 81 E C 2.033 178.751 176.600 0.196 0.000 1.032 81 E CA 2.342 58.904 56.400 0.271 0.000 0.839 81 E CB -0.207 29.760 29.700 0.445 0.000 0.758 81 E HN 0.629 nan 8.360 nan 0.000 0.457 82 T N 1.510 116.180 114.554 0.194 0.000 2.803 82 T HA -0.177 4.172 4.350 -0.000 0.000 0.269 82 T C 1.760 176.516 174.700 0.093 0.000 1.052 82 T CA 1.133 63.348 62.100 0.192 0.000 1.136 82 T CB -0.300 68.647 68.868 0.132 0.000 0.864 82 T HN 0.168 nan 8.240 nan 0.000 0.467 83 L N 0.237 121.364 121.223 -0.160 0.000 2.265 83 L HA -0.034 4.306 4.340 -0.000 0.000 0.215 83 L C 1.039 177.569 176.870 -0.567 0.000 1.117 83 L CA 1.595 56.184 54.840 -0.417 0.000 0.782 83 L CB -0.563 41.072 42.059 -0.706 0.000 0.914 83 L HN 0.283 nan 8.230 nan 0.000 0.441 84 Y N -0.981 119.275 120.300 -0.073 0.000 2.555 84 Y HA 0.358 4.907 4.550 -0.000 0.000 0.259 84 Y C 0.752 176.604 175.900 -0.079 0.000 1.179 84 Y CA -0.647 57.407 58.100 -0.076 0.000 1.230 84 Y CB -0.136 38.269 38.460 -0.092 0.000 1.146 84 Y HN 0.250 nan 8.280 nan 0.000 0.526 85 Q N 0.544 120.337 119.800 -0.012 0.000 2.193 85 Q HA 0.492 4.831 4.340 -0.000 0.000 0.246 85 Q C -0.557 175.045 176.000 -0.664 0.000 0.959 85 Q CA -0.825 54.860 55.803 -0.195 0.000 0.904 85 Q CB 1.892 30.612 28.738 -0.030 0.000 1.238 85 Q HN 0.138 nan 8.270 nan 0.000 0.469 86 K N 0.041 120.021 120.400 -0.700 0.000 2.340 86 K HA 0.684 5.003 4.320 -0.000 0.000 0.244 86 K C -0.963 175.173 176.600 -0.773 0.000 0.973 86 K CA -0.740 55.108 56.287 -0.732 0.000 0.828 86 K CB 1.862 34.177 32.500 -0.308 0.000 1.226 86 K HN 0.629 nan 8.250 nan 0.000 0.437 87 A N 0.811 123.329 122.820 -0.503 0.000 2.296 87 A HA 0.101 4.420 4.320 -0.000 0.000 0.264 87 A C 0.474 178.021 177.584 -0.061 0.000 1.097 87 A CA -0.211 51.760 52.037 -0.111 0.000 0.811 87 A CB 0.071 19.120 19.000 0.081 0.000 1.072 87 A HN 0.848 nan 8.150 nan 0.000 0.495 88 D N 0.496 120.907 120.400 0.019 0.000 2.133 88 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 88 D C 1.061 177.367 176.300 0.010 0.000 0.997 88 D CA 2.036 56.054 54.000 0.030 0.000 0.840 88 D CB -0.386 40.454 40.800 0.067 0.000 0.947 88 D HN 0.764 nan 8.370 nan 0.000 0.452 89 D N -0.677 119.728 120.400 0.008 0.000 2.392 89 D HA 0.040 4.680 4.640 -0.000 0.000 0.228 89 D C 1.529 177.821 176.300 -0.013 0.000 1.003 89 D CA 1.015 55.016 54.000 0.003 0.000 0.917 89 D CB -0.335 40.471 40.800 0.009 0.000 0.890 89 D HN 0.314 nan 8.370 nan 0.000 0.532 90 G N -0.135 108.643 108.800 -0.036 0.000 2.175 90 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.244 90 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.244 90 G C 0.240 175.100 174.900 -0.067 0.000 0.982 90 G CA -0.158 44.911 45.100 -0.051 0.000 0.641 90 G HN 0.455 nan 8.290 nan 0.000 0.527 91 R N 1.227 121.691 120.500 -0.061 0.000 2.347 91 R HA 0.384 4.724 4.340 -0.000 0.000 0.304 91 R C -2.459 173.774 176.300 -0.112 0.000 1.072 91 R CA -1.508 54.560 56.100 -0.054 0.000 0.980 91 R CB 0.571 30.864 30.300 -0.011 0.000 0.986 91 R HN 0.136 nan 8.270 nan 0.000 0.448 92 P HA -0.041 nan 4.420 nan 0.000 0.268 92 P C 0.175 177.442 177.300 -0.055 0.000 1.205 92 P CA 0.020 63.033 63.100 -0.144 0.000 0.771 92 P CB 0.373 32.028 31.700 -0.075 0.000 0.858 93 F N 3.566 123.475 119.950 -0.068 0.000 2.154 93 F HA -0.111 4.416 4.527 -0.000 0.000 0.301 93 F C -0.536 175.209 175.800 -0.091 0.000 1.087 93 F CA 1.580 59.529 58.000 -0.086 0.000 1.274 93 F CB -2.692 36.245 39.000 -0.104 0.000 1.009 93 F HN 0.433 nan 8.300 nan 0.000 0.485 94 P HA -0.199 nan 4.420 nan 0.000 0.216 94 P C 1.750 179.059 177.300 0.014 0.000 1.150 94 P CA 1.576 64.676 63.100 -0.000 0.000 0.837 94 P CB -0.137 31.528 31.700 -0.058 0.000 0.786 95 Q N -0.281 119.531 119.800 0.019 0.000 2.046 95 Q HA -0.122 4.217 4.340 -0.000 0.000 0.200 95 Q C 1.943 177.961 176.000 0.030 0.000 0.975 95 Q CA 1.499 57.312 55.803 0.017 0.000 0.836 95 Q CB -0.490 28.253 28.738 0.008 0.000 0.896 95 Q HN 0.001 nan 8.270 nan 0.000 0.428 96 V N 1.271 121.219 119.914 0.057 0.000 2.252 96 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 96 V C 2.323 178.436 176.094 0.032 0.000 1.056 96 V CA 2.026 64.361 62.300 0.059 0.000 1.022 96 V CB -0.623 31.270 31.823 0.117 0.000 0.641 96 V HN 0.409 nan 8.190 nan 0.000 0.445 97 I N -0.337 120.248 120.570 0.026 0.000 2.118 97 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 97 I C 2.579 178.706 176.117 0.017 0.000 1.070 97 I CA 1.923 63.228 61.300 0.008 0.000 1.327 97 I CB -0.549 37.448 38.000 -0.006 0.000 1.034 97 I HN 0.299 nan 8.210 nan 0.000 0.405 98 K N 0.405 120.816 120.400 0.018 0.000 2.147 98 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 98 K C 2.195 178.805 176.600 0.017 0.000 1.049 98 K CA 1.485 57.784 56.287 0.020 0.000 0.936 98 K CB -0.196 32.314 32.500 0.017 0.000 0.722 98 K HN 0.203 nan 8.250 nan 0.000 0.446 99 S N 1.165 116.875 115.700 0.017 0.000 2.447 99 S HA -0.051 4.419 4.470 -0.000 0.000 0.233 99 S C 1.258 175.866 174.600 0.013 0.000 1.006 99 S CA 1.077 59.286 58.200 0.014 0.000 0.957 99 S CB 0.030 63.239 63.200 0.015 0.000 0.773 99 S HN 0.275 nan 8.310 nan 0.000 0.507 100 K N 0.365 120.773 120.400 0.014 0.000 2.410 100 K HA 0.250 4.570 4.320 -0.000 0.000 0.200 100 K C 1.044 177.652 176.600 0.012 0.000 1.023 100 K CA 0.348 56.643 56.287 0.013 0.000 1.149 100 K CB 0.397 32.906 32.500 0.015 0.000 0.859 100 K HN 0.352 nan 8.250 nan 0.000 0.514 101 G N 0.961 109.769 108.800 0.013 0.000 2.141 101 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.242 101 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.242 101 G C 0.256 175.164 174.900 0.014 0.000 0.982 101 G CA -0.155 44.952 45.100 0.012 0.000 0.662 101 G HN 0.479 nan 8.290 nan 0.000 0.527 102 G N -1.177 107.636 108.800 0.022 0.000 2.434 102 G HA2 0.716 4.676 3.960 -0.000 0.000 0.330 102 G HA3 0.716 4.676 3.960 -0.000 0.000 0.330 102 G C -0.221 174.713 174.900 0.058 0.000 1.155 102 G CA -0.132 44.987 45.100 0.033 0.000 0.917 102 G HN 0.874 nan 8.290 nan 0.000 0.493 103 V N 0.611 120.586 119.914 0.100 0.000 2.539 103 V HA 0.326 4.446 4.120 -0.000 0.000 0.292 103 V C 0.200 176.459 176.094 0.274 0.000 1.045 103 V CA -0.660 61.748 62.300 0.180 0.000 0.945 103 V CB 1.639 33.586 31.823 0.207 0.000 0.993 103 V HN 0.478 nan 8.190 nan 0.000 0.464 104 V N 3.704 123.690 119.914 0.121 0.000 2.432 104 V HA 0.661 4.781 4.120 -0.000 0.000 0.275 104 V C 0.794 176.576 176.094 -0.521 0.000 1.043 104 V CA 0.043 62.288 62.300 -0.091 0.000 0.925 104 V CB 1.076 32.827 31.823 -0.119 0.000 0.985 104 V HN 1.017 nan 8.190 nan 0.000 0.466 105 G N 3.654 111.857 108.800 -0.996 0.000 2.489 105 G HA2 0.746 4.705 3.960 -0.000 0.000 0.327 105 G HA3 0.746 4.705 3.960 -0.000 0.000 0.327 105 G C -1.502 172.915 174.900 -0.806 0.000 1.189 105 G CA -0.552 43.440 45.100 -1.847 0.000 0.962 105 G HN 0.587 nan 8.290 nan 0.000 0.486 106 I N -0.356 119.829 120.570 -0.641 0.000 2.569 106 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 106 I C -0.263 175.683 176.117 -0.285 0.000 1.088 106 I CA -1.213 59.794 61.300 -0.488 0.000 1.047 106 I CB 2.075 39.622 38.000 -0.755 0.000 1.237 106 I HN 0.406 nan 8.210 nan 0.000 0.421 107 K N 6.188 126.476 120.400 -0.186 0.000 2.322 107 K HA 0.369 4.689 4.320 -0.000 0.000 0.283 107 K C 0.247 176.817 176.600 -0.051 0.000 1.042 107 K CA 0.122 56.378 56.287 -0.052 0.000 0.958 107 K CB 0.977 33.499 32.500 0.037 0.000 0.984 107 K HN 0.629 nan 8.250 nan 0.000 0.473 108 V N -0.234 119.705 119.914 0.041 0.000 3.502 108 V HA 0.090 4.209 4.120 -0.000 0.000 0.288 108 V C 0.122 176.226 176.094 0.017 0.000 1.461 108 V CA -0.020 62.360 62.300 0.134 0.000 1.029 108 V CB -0.412 31.615 31.823 0.340 0.000 0.843 108 V HN 0.822 nan 8.190 nan 0.000 0.438 109 D N 0.804 121.044 120.400 -0.267 0.000 2.357 109 D HA 0.212 4.852 4.640 -0.000 0.000 0.242 109 D C 0.227 176.261 176.300 -0.444 0.000 1.153 109 D CA -0.266 53.236 54.000 -0.830 0.000 0.918 109 D CB 0.741 40.678 40.800 -1.438 0.000 1.181 109 D HN 0.228 nan 8.370 nan 0.000 0.435 110 K N 0.681 120.809 120.400 -0.453 0.000 2.832 110 K HA 0.426 4.746 4.320 -0.000 0.000 0.211 110 K C 0.109 176.591 176.600 -0.196 0.000 1.112 110 K CA -0.291 55.869 56.287 -0.213 0.000 1.108 110 K CB 0.452 32.881 32.500 -0.119 0.000 0.899 110 K HN 0.752 nan 8.250 nan 0.000 0.464 111 G N 0.719 109.362 108.800 -0.261 0.000 2.781 111 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.683 111 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.683 111 G C -0.264 174.530 174.900 -0.177 0.000 1.390 111 G CA -0.543 44.446 45.100 -0.185 0.000 0.850 111 G HN 0.189 nan 8.290 nan 0.000 0.557 112 V N -1.584 118.261 119.914 -0.116 0.000 2.785 112 V HA 0.868 4.988 4.120 -0.000 0.000 0.300 112 V C 1.004 177.074 176.094 -0.041 0.000 1.062 112 V CA 0.054 62.311 62.300 -0.072 0.000 1.029 112 V CB 1.205 33.000 31.823 -0.046 0.000 1.024 112 V HN 2.205 nan 8.190 nan 0.000 0.477 113 V N -0.139 119.765 119.914 -0.016 0.000 2.876 113 V HA 0.726 4.846 4.120 -0.000 0.000 0.312 113 V C -2.672 173.426 176.094 0.007 0.000 1.085 113 V CA -2.342 59.956 62.300 -0.004 0.000 0.945 113 V CB 1.767 33.592 31.823 0.004 0.000 1.017 113 V HN 0.883 nan 8.190 nan 0.000 0.428 114 P HA 0.249 nan 4.420 nan 0.000 0.271 114 P C -0.646 176.665 177.300 0.018 0.000 1.216 114 P CA -0.007 63.100 63.100 0.012 0.000 0.771 114 P CB 1.048 32.754 31.700 0.011 0.000 0.864 115 L N 3.022 124.257 121.223 0.020 0.000 2.268 115 L HA 0.325 4.665 4.340 -0.000 0.000 0.289 115 L C 1.142 178.024 176.870 0.021 0.000 1.064 115 L CA -0.695 54.159 54.840 0.023 0.000 0.824 115 L CB 0.663 42.737 42.059 0.026 0.000 1.202 115 L HN 0.452 nan 8.230 nan 0.000 0.433 116 A N 2.761 125.593 122.820 0.019 0.000 2.507 116 A HA 0.396 4.715 4.320 -0.000 0.000 0.235 116 A C 1.346 178.941 177.584 0.018 0.000 1.070 116 A CA 0.631 52.678 52.037 0.017 0.000 0.768 116 A CB -0.019 18.991 19.000 0.016 0.000 1.011 116 A HN 1.132 nan 8.150 nan 0.000 0.502 117 G N 0.100 108.910 108.800 0.017 0.000 2.168 117 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.263 117 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.263 117 G C 0.494 175.405 174.900 0.019 0.000 0.977 117 G CA 1.516 46.626 45.100 0.015 0.000 0.659 117 G HN 2.353 nan 8.290 nan 0.000 0.533 118 T N -3.067 111.501 114.554 0.025 0.000 2.926 118 T HA 0.554 4.904 4.350 -0.000 0.000 0.289 118 T C 0.092 174.817 174.700 0.041 0.000 1.054 118 T CA -0.123 61.998 62.100 0.034 0.000 1.015 118 T CB 1.834 70.721 68.868 0.033 0.000 1.167 118 T HN 0.253 nan 8.240 nan 0.000 0.526 119 N N 0.160 118.894 118.700 0.057 0.000 3.050 119 N HA 0.307 5.047 4.740 -0.000 0.000 0.289 119 N C 1.194 176.728 175.510 0.040 0.000 1.209 119 N CA 0.326 53.412 53.050 0.061 0.000 1.154 119 N CB -0.880 37.663 38.487 0.093 0.000 1.444 119 N HN 1.159 nan 8.380 nan 0.000 0.529 120 G N 1.456 110.275 108.800 0.031 0.000 2.179 120 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 120 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 120 G C -0.213 174.701 174.900 0.022 0.000 1.010 120 G CA 0.166 45.280 45.100 0.023 0.000 0.736 120 G HN 0.622 nan 8.290 nan 0.000 0.513 121 E N 0.066 120.281 120.200 0.025 0.000 2.318 121 E HA 0.613 4.962 4.350 -0.000 0.000 0.265 121 E C 0.759 177.371 176.600 0.021 0.000 1.069 121 E CA 0.161 56.575 56.400 0.023 0.000 0.893 121 E CB 1.055 30.772 29.700 0.027 0.000 1.076 121 E HN 0.442 nan 8.360 nan 0.000 0.414 122 T N -1.815 112.751 114.554 0.020 0.000 2.864 122 T HA 0.579 4.928 4.350 -0.000 0.000 0.289 122 T C -0.190 174.528 174.700 0.030 0.000 1.082 122 T CA -0.753 61.359 62.100 0.020 0.000 1.009 122 T CB 2.003 70.877 68.868 0.010 0.000 1.234 122 T HN 0.380 nan 8.240 nan 0.000 0.526 123 T N -0.703 113.873 114.554 0.036 0.000 2.742 123 T HA 0.707 5.056 4.350 -0.000 0.000 0.282 123 T C -1.101 173.638 174.700 0.064 0.000 1.025 123 T CA -0.436 61.702 62.100 0.064 0.000 1.020 123 T CB 1.692 70.603 68.868 0.072 0.000 1.317 123 T HN 0.870 nan 8.240 nan 0.000 0.538 124 T N 1.899 116.531 114.554 0.131 0.000 2.887 124 T HA 0.607 4.957 4.350 -0.000 0.000 0.288 124 T C -0.810 173.979 174.700 0.149 0.000 1.021 124 T CA -0.732 61.401 62.100 0.055 0.000 1.000 124 T CB 1.615 70.470 68.868 -0.021 0.000 1.034 124 T HN 0.725 nan 8.240 nan 0.000 0.467 125 Q N 0.313 120.077 119.800 -0.059 0.000 2.333 125 Q HA 0.787 5.127 4.340 -0.000 0.000 0.266 125 Q C 0.399 176.296 176.000 -0.171 0.000 1.053 125 Q CA -1.124 54.702 55.803 0.038 0.000 0.890 125 Q CB 1.640 30.387 28.738 0.017 0.000 1.337 125 Q HN 0.871 nan 8.270 nan 0.000 0.474 126 G N -0.376 108.489 108.800 0.109 0.000 2.321 126 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.174 126 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.174 126 G C 0.355 175.506 174.900 0.420 0.000 1.008 126 G CA -0.006 45.155 45.100 0.102 0.000 0.739 126 G HN 0.481 nan 8.290 nan 0.000 0.502 127 L N 0.682 122.178 121.223 0.454 0.000 2.240 127 L HA 0.173 4.513 4.340 -0.000 0.000 0.211 127 L C 0.541 177.520 176.870 0.181 0.000 1.106 127 L CA 0.333 55.355 54.840 0.305 0.000 0.793 127 L CB -0.261 41.914 42.059 0.194 0.000 0.927 127 L HN 0.060 nan 8.230 nan 0.000 0.446 128 D N 1.291 121.778 120.400 0.144 0.000 2.451 128 D HA 0.186 4.826 4.640 -0.000 0.000 0.254 128 D C 1.244 177.591 176.300 0.079 0.000 1.204 128 D CA 1.169 55.223 54.000 0.091 0.000 0.896 128 D CB 0.706 41.547 40.800 0.067 0.000 1.136 128 D HN 0.300 nan 8.370 nan 0.000 0.499 129 G N 2.146 110.983 108.800 0.061 0.000 2.168 129 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.257 129 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.257 129 G C 1.016 175.951 174.900 0.059 0.000 0.997 129 G CA 0.536 45.662 45.100 0.043 0.000 0.708 129 G HN 0.515 nan 8.290 nan 0.000 0.520 130 L N 1.070 122.354 121.223 0.102 0.000 2.083 130 L HA 0.103 4.443 4.340 -0.000 0.000 0.209 130 L C 2.706 179.638 176.870 0.103 0.000 1.083 130 L CA 3.063 57.989 54.840 0.144 0.000 0.752 130 L CB -0.808 41.379 42.059 0.213 0.000 0.899 130 L HN 0.390 nan 8.230 nan 0.000 0.433 131 S N -0.762 114.979 115.700 0.069 0.000 2.348 131 S HA -0.218 4.251 4.470 -0.000 0.000 0.221 131 S C 1.870 176.486 174.600 0.026 0.000 1.033 131 S CA 1.559 59.787 58.200 0.046 0.000 1.010 131 S CB -0.232 62.986 63.200 0.031 0.000 0.891 131 S HN 0.590 nan 8.310 nan 0.000 0.442 132 E N 0.942 121.148 120.200 0.009 0.000 2.085 132 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 132 E C 2.345 178.909 176.600 -0.060 0.000 0.994 132 E CA 1.144 57.532 56.400 -0.020 0.000 0.801 132 E CB -0.206 29.480 29.700 -0.024 0.000 0.743 132 E HN 0.476 nan 8.360 nan 0.000 0.453 133 R N -0.450 120.009 120.500 -0.069 0.000 2.096 133 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 133 R C 2.360 178.547 176.300 -0.189 0.000 1.127 133 R CA 1.326 57.300 56.100 -0.210 0.000 0.968 133 R CB -0.542 29.697 30.300 -0.101 0.000 0.861 133 R HN 0.256 nan 8.270 nan 0.000 0.440 134 C N -0.009 119.320 119.300 0.048 0.000 2.446 134 C HA -0.009 4.451 4.460 -0.000 0.000 0.277 134 C C 2.939 177.983 174.990 0.090 0.000 1.275 134 C CA 0.697 59.808 59.018 0.155 0.000 1.727 134 C CB -0.876 26.946 27.740 0.137 0.000 2.010 134 C HN 0.594 nan 8.230 nan 0.000 0.486 135 A N -0.009 122.830 122.820 0.032 0.000 1.908 135 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 135 A C 2.057 179.650 177.584 0.014 0.000 1.181 135 A CA 2.289 54.340 52.037 0.022 0.000 0.627 135 A CB -0.666 18.338 19.000 0.006 0.000 0.818 135 A HN 0.606 nan 8.150 nan 0.000 0.445 136 Q N -1.401 118.373 119.800 -0.042 0.000 2.079 136 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 136 Q C 1.738 177.759 176.000 0.035 0.000 0.974 136 Q CA 1.877 57.650 55.803 -0.050 0.000 0.840 136 Q CB -0.513 28.134 28.738 -0.152 0.000 0.898 136 Q HN 0.693 nan 8.270 nan 0.000 0.430 137 Y N 0.275 120.615 120.300 0.068 0.000 2.224 137 Y HA -0.118 4.431 4.550 -0.001 0.000 0.289 137 Y C 2.173 178.065 175.900 -0.013 0.000 1.146 137 Y CA 1.447 59.559 58.100 0.021 0.000 1.182 137 Y CB -0.562 37.899 38.460 0.002 0.000 0.983 137 Y HN 0.118 nan 8.280 nan 0.000 0.524 138 K N 1.161 121.660 120.400 0.166 0.000 2.032 138 K HA -0.208 4.111 4.320 -0.000 0.000 0.209 138 K C 2.113 178.752 176.600 0.065 0.000 1.048 138 K CA 1.857 58.198 56.287 0.090 0.000 0.927 138 K CB -0.297 32.247 32.500 0.074 0.000 0.712 138 K HN 0.179 nan 8.250 nan 0.000 0.441 139 K N -0.098 120.341 120.400 0.065 0.000 2.147 139 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 139 K C 0.273 176.907 176.600 0.056 0.000 1.049 139 K CA 1.702 58.020 56.287 0.051 0.000 0.936 139 K CB -0.003 32.523 32.500 0.044 0.000 0.722 139 K HN 0.173 nan 8.250 nan 0.000 0.446 140 D N -0.723 119.724 120.400 0.078 0.000 2.336 140 D HA 0.112 4.752 4.640 -0.000 0.000 0.228 140 D C 0.688 176.975 176.300 -0.021 0.000 1.120 140 D CA 0.744 54.781 54.000 0.061 0.000 0.839 140 D CB 0.805 41.692 40.800 0.144 0.000 0.932 140 D HN 0.514 nan 8.370 nan 0.000 0.509 141 G N 0.044 108.840 108.800 -0.008 0.000 2.201 141 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.212 141 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.212 141 G C 0.519 175.387 174.900 -0.054 0.000 0.994 141 G CA -0.047 45.032 45.100 -0.034 0.000 0.644 141 G HN 0.569 nan 8.290 nan 0.000 0.508 142 A N 0.109 122.894 122.820 -0.058 0.000 2.327 142 A HA 0.672 4.991 4.320 -0.000 0.000 0.283 142 A C 0.669 178.233 177.584 -0.033 0.000 1.127 142 A CA 0.458 52.428 52.037 -0.111 0.000 0.810 142 A CB 0.609 19.505 19.000 -0.173 0.000 1.066 142 A HN 0.104 nan 8.150 nan 0.000 0.492 143 D N 0.022 120.409 120.400 -0.021 0.000 2.498 143 D HA 0.213 4.853 4.640 -0.000 0.000 0.223 143 D C -0.466 175.957 176.300 0.204 0.000 1.125 143 D CA 0.856 54.918 54.000 0.102 0.000 0.835 143 D CB 0.464 41.355 40.800 0.152 0.000 1.086 143 D HN 0.539 nan 8.370 nan 0.000 0.510 144 F N -0.005 119.948 119.950 0.006 0.000 2.645 144 F HA 0.792 5.319 4.527 -0.000 0.000 0.310 144 F C -1.363 174.457 175.800 0.033 0.000 1.102 144 F CA -1.566 56.444 58.000 0.016 0.000 0.952 144 F CB 1.174 40.176 39.000 0.003 0.000 1.326 144 F HN -0.189 nan 8.300 nan 0.000 0.456 145 A N 1.845 124.803 122.820 0.230 0.000 2.435 145 A HA 0.830 5.150 4.320 -0.000 0.000 0.296 145 A C -1.528 176.278 177.584 0.371 0.000 1.147 145 A CA -1.012 51.136 52.037 0.184 0.000 0.775 145 A CB 2.050 21.227 19.000 0.295 0.000 1.340 145 A HN 0.858 nan 8.150 nan 0.000 0.427 146 K N 0.603 121.165 120.400 0.270 0.000 2.427 146 K HA 0.423 4.743 4.320 -0.000 0.000 0.252 146 K C -2.217 174.442 176.600 0.098 0.000 0.931 146 K CA -0.414 56.011 56.287 0.229 0.000 0.793 146 K CB 1.819 34.405 32.500 0.144 0.000 1.211 146 K HN 0.750 nan 8.250 nan 0.000 0.426 147 W N 5.909 127.022 121.300 -0.312 0.000 2.884 147 W HA 0.337 4.997 4.660 0.000 0.000 0.336 147 W C -1.687 174.645 176.519 -0.312 0.000 1.038 147 W CA -0.604 56.409 57.345 -0.554 0.000 1.247 147 W CB 1.180 29.717 29.460 -1.538 0.000 1.351 147 W HN 0.653 nan 8.180 nan 0.000 0.446 148 R N 5.166 125.569 120.500 -0.161 0.000 2.294 148 R HA 0.644 4.984 4.340 -0.000 0.000 0.319 148 R C -1.222 175.066 176.300 -0.021 0.000 0.984 148 R CA -0.001 56.077 56.100 -0.036 0.000 0.861 148 R CB 0.975 31.238 30.300 -0.062 0.000 1.104 148 R HN 0.438 nan 8.270 nan 0.000 0.451 149 C N 4.074 123.428 119.300 0.090 0.000 2.411 149 C HA 0.602 5.062 4.460 -0.000 0.000 0.330 149 C C -0.516 174.498 174.990 0.040 0.000 1.224 149 C CA -0.593 58.480 59.018 0.091 0.000 1.770 149 C CB 1.549 29.370 27.740 0.135 0.000 2.297 149 C HN 0.565 nan 8.230 nan 0.000 0.507 150 V N 4.596 124.525 119.914 0.025 0.000 2.540 150 V HA 0.617 4.737 4.120 -0.000 0.000 0.302 150 V C -0.374 175.730 176.094 0.016 0.000 1.035 150 V CA -0.370 61.940 62.300 0.016 0.000 0.873 150 V CB 1.531 33.358 31.823 0.006 0.000 0.992 150 V HN 0.696 nan 8.190 nan 0.000 0.428 151 L N 4.590 125.820 121.223 0.012 0.000 2.388 151 L HA 0.712 5.052 4.340 -0.000 0.000 0.264 151 L C -0.557 176.312 176.870 -0.001 0.000 0.998 151 L CA -0.813 54.030 54.840 0.006 0.000 0.817 151 L CB 2.521 44.581 42.059 0.002 0.000 1.338 151 L HN 0.736 nan 8.230 nan 0.000 0.414 152 K N 1.741 122.138 120.400 -0.005 0.000 2.371 152 K HA 0.657 4.977 4.320 -0.000 0.000 0.251 152 K C -1.166 175.411 176.600 -0.039 0.000 0.934 152 K CA -0.676 55.604 56.287 -0.012 0.000 0.798 152 K CB 2.387 34.890 32.500 0.006 0.000 1.204 152 K HN 0.424 nan 8.250 nan 0.000 0.427 153 I N 2.867 123.383 120.570 -0.090 0.000 2.337 153 I HA 0.315 4.484 4.170 -0.000 0.000 0.291 153 I C 0.358 176.430 176.117 -0.076 0.000 1.046 153 I CA -0.015 61.186 61.300 -0.165 0.000 1.324 153 I CB 0.998 38.688 38.000 -0.516 0.000 1.409 153 I HN 0.956 nan 8.210 nan 0.000 0.494 154 G N 4.217 112.986 108.800 -0.050 0.000 3.021 154 G HA2 0.235 4.195 3.960 -0.000 0.000 0.290 154 G HA3 0.235 4.195 3.960 -0.000 0.000 0.290 154 G C 0.292 175.146 174.900 -0.078 0.000 1.291 154 G CA -0.142 44.932 45.100 -0.043 0.000 0.834 154 G HN 0.386 nan 8.290 nan 0.000 0.564 155 E N -0.226 119.873 120.200 -0.169 0.000 2.077 155 E HA -0.074 4.275 4.350 -0.000 0.000 0.193 155 E C 1.109 177.548 176.600 -0.268 0.000 0.989 155 E CA 1.149 57.368 56.400 -0.303 0.000 0.800 155 E CB -0.005 29.357 29.700 -0.563 0.000 0.746 155 E HN 0.476 nan 8.360 nan 0.000 0.452 156 H N -1.045 118.032 119.070 0.011 0.000 2.662 156 H HA 0.229 4.785 4.556 -0.001 0.000 0.268 156 H C 0.060 175.395 175.328 0.012 0.000 1.152 156 H CA 0.187 56.242 56.048 0.012 0.000 1.072 156 H CB 0.283 30.052 29.762 0.012 0.000 1.660 156 H HN 0.026 nan 8.280 nan 0.000 0.584 157 T N -1.085 113.511 114.554 0.070 0.000 2.906 157 T HA 0.438 4.787 4.350 -0.000 0.000 0.295 157 T C -3.172 171.537 174.700 0.016 0.000 1.061 157 T CA -2.316 59.810 62.100 0.045 0.000 1.000 157 T CB 3.356 72.241 68.868 0.027 0.000 1.103 157 T HN -0.168 nan 8.240 nan 0.000 0.486 158 P HA 0.234 nan 4.420 nan 0.000 0.276 158 P C 0.158 177.483 177.300 0.041 0.000 1.235 158 P CA -0.221 62.893 63.100 0.024 0.000 0.772 158 P CB 0.869 32.575 31.700 0.010 0.000 0.871 159 S N 2.179 117.906 115.700 0.045 0.000 2.624 159 S HA 0.369 4.838 4.470 -0.000 0.000 0.263 159 S C 1.652 176.272 174.600 0.034 0.000 1.287 159 S CA -0.049 58.179 58.200 0.047 0.000 0.990 159 S CB 0.511 63.739 63.200 0.046 0.000 0.950 159 S HN 0.494 nan 8.310 nan 0.000 0.561 160 A N 0.652 123.490 122.820 0.031 0.000 1.908 160 A HA -0.072 4.247 4.320 -0.000 0.000 0.218 160 A C 2.052 179.648 177.584 0.019 0.000 1.181 160 A CA 1.762 53.813 52.037 0.024 0.000 0.627 160 A CB -1.109 17.904 19.000 0.022 0.000 0.818 160 A HN 0.956 nan 8.150 nan 0.000 0.445 161 L N -0.294 120.942 121.223 0.020 0.000 1.994 161 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 161 L C 2.674 179.556 176.870 0.020 0.000 1.071 161 L CA 2.327 57.179 54.840 0.019 0.000 0.745 161 L CB -0.968 41.103 42.059 0.020 0.000 0.892 161 L HN 0.338 nan 8.230 nan 0.000 0.431 162 A N 0.018 122.852 122.820 0.023 0.000 1.865 162 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 162 A C 2.298 179.892 177.584 0.016 0.000 1.191 162 A CA 2.374 54.424 52.037 0.022 0.000 0.623 162 A CB -1.033 17.982 19.000 0.024 0.000 0.826 162 A HN 0.542 nan 8.150 nan 0.000 0.444 163 I N -1.011 119.566 120.570 0.012 0.000 2.163 163 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 163 I C 2.802 178.917 176.117 -0.002 0.000 1.085 163 I CA 1.816 63.117 61.300 0.003 0.000 1.347 163 I CB -0.354 37.647 38.000 0.001 0.000 1.044 163 I HN 0.425 nan 8.210 nan 0.000 0.408 164 M N 0.767 120.369 119.600 0.004 0.000 2.099 164 M HA -0.223 4.256 4.480 -0.000 0.000 0.262 164 M C 2.242 178.543 176.300 0.003 0.000 1.067 164 M CA 2.079 57.381 55.300 0.003 0.000 1.124 164 M CB -0.612 31.994 32.600 0.010 0.000 1.353 164 M HN 0.159 nan 8.290 nan 0.000 0.410 165 E N 0.832 121.039 120.200 0.011 0.000 2.077 165 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 165 E C 1.606 178.212 176.600 0.010 0.000 0.989 165 E CA 1.876 58.285 56.400 0.016 0.000 0.800 165 E CB -0.559 29.157 29.700 0.027 0.000 0.746 165 E HN 0.541 nan 8.360 nan 0.000 0.452 166 N N -0.014 118.694 118.700 0.014 0.000 2.244 166 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 166 N C 1.592 177.084 175.510 -0.030 0.000 1.016 166 N CA 1.234 54.296 53.050 0.019 0.000 0.866 166 N CB -0.155 38.349 38.487 0.028 0.000 0.980 166 N HN 0.329 nan 8.380 nan 0.000 0.430 167 A N 1.245 124.036 122.820 -0.048 0.000 1.898 167 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 167 A C 2.120 179.622 177.584 -0.136 0.000 1.181 167 A CA 1.435 53.417 52.037 -0.092 0.000 0.620 167 A CB -0.667 18.290 19.000 -0.071 0.000 0.819 167 A HN 0.282 nan 8.150 nan 0.000 0.442 168 N N -0.389 118.252 118.700 -0.099 0.000 2.142 168 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 168 N C 1.537 176.901 175.510 -0.242 0.000 1.023 168 N CA 1.526 54.495 53.050 -0.136 0.000 0.852 168 N CB -0.271 38.209 38.487 -0.012 0.000 0.998 168 N HN 0.140 nan 8.380 nan 0.000 0.424 169 V N 0.335 120.154 119.914 -0.158 0.000 2.515 169 V HA -0.076 4.044 4.120 -0.000 0.000 0.250 169 V C 2.022 177.861 176.094 -0.424 0.000 1.058 169 V CA 1.187 63.364 62.300 -0.206 0.000 1.064 169 V CB -0.347 31.465 31.823 -0.017 0.000 0.675 169 V HN 0.357 nan 8.190 nan 0.000 0.461 170 L N -0.071 120.945 121.223 -0.347 0.000 2.083 170 L HA -0.117 4.222 4.340 -0.000 0.000 0.209 170 L C 2.710 179.398 176.870 -0.304 0.000 1.083 170 L CA 1.623 56.253 54.840 -0.351 0.000 0.752 170 L CB -0.717 41.224 42.059 -0.196 0.000 0.899 170 L HN 0.429 nan 8.230 nan 0.000 0.433 171 A N -0.512 122.070 122.820 -0.398 0.000 1.930 171 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 171 A C 2.355 179.632 177.584 -0.513 0.000 1.175 171 A CA 1.044 52.782 52.037 -0.498 0.000 0.627 171 A CB -0.315 18.222 19.000 -0.771 0.000 0.815 171 A HN 0.221 nan 8.150 nan 0.000 0.443 172 R N -1.327 118.860 120.500 -0.522 0.000 2.075 172 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 172 R C 2.101 178.255 176.300 -0.243 0.000 1.126 172 R CA 1.771 57.696 56.100 -0.290 0.000 0.963 172 R CB -1.142 29.036 30.300 -0.203 0.000 0.858 172 R HN 0.786 nan 8.270 nan 0.000 0.435 173 Y N 1.094 121.086 120.300 -0.513 0.000 2.181 173 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 173 Y C 2.145 177.892 175.900 -0.256 0.000 1.146 173 Y CA 1.385 59.179 58.100 -0.511 0.000 1.164 173 Y CB -0.521 37.296 38.460 -1.072 0.000 0.982 173 Y HN 0.033 nan 8.280 nan 0.000 0.515 174 A N -0.365 122.065 122.820 -0.650 0.000 1.902 174 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 174 A C 2.534 179.931 177.584 -0.312 0.000 1.181 174 A CA 1.914 53.599 52.037 -0.587 0.000 0.623 174 A CB -1.480 17.320 19.000 -0.333 0.000 0.818 174 A HN 0.562 nan 8.150 nan 0.000 0.443 175 S N -0.290 115.291 115.700 -0.199 0.000 2.348 175 S HA -0.142 4.328 4.470 -0.000 0.000 0.221 175 S C 1.922 176.482 174.600 -0.067 0.000 1.033 175 S CA 1.561 59.717 58.200 -0.074 0.000 1.010 175 S CB -0.528 62.671 63.200 -0.001 0.000 0.891 175 S HN 0.482 nan 8.310 nan 0.000 0.442 176 I N 0.929 121.448 120.570 -0.086 0.000 2.226 176 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 176 I C 2.613 178.702 176.117 -0.047 0.000 1.100 176 I CA 0.915 62.191 61.300 -0.040 0.000 1.374 176 I CB -0.603 37.392 38.000 -0.008 0.000 1.057 176 I HN 0.424 nan 8.210 nan 0.000 0.413 177 C N 0.452 119.677 119.300 -0.125 0.000 2.413 177 C HA -0.199 4.261 4.460 -0.000 0.000 0.277 177 C C 2.841 177.803 174.990 -0.047 0.000 1.228 177 C CA 0.957 59.916 59.018 -0.099 0.000 1.731 177 C CB -1.143 26.448 27.740 -0.249 0.000 2.042 177 C HN 0.518 nan 8.230 nan 0.000 0.468 178 Q N -0.164 119.601 119.800 -0.059 0.000 2.297 178 Q HA -0.199 4.141 4.340 -0.000 0.000 0.208 178 Q C 2.162 178.165 176.000 0.004 0.000 0.981 178 Q CA 1.019 56.819 55.803 -0.005 0.000 0.876 178 Q CB -0.245 28.504 28.738 0.019 0.000 0.921 178 Q HN 0.688 nan 8.270 nan 0.000 0.446 179 Q N 0.148 119.947 119.800 -0.001 0.000 2.378 179 Q HA -0.033 4.307 4.340 -0.000 0.000 0.205 179 Q C 0.280 176.287 176.000 0.011 0.000 0.954 179 Q CA 0.855 56.661 55.803 0.005 0.000 0.901 179 Q CB 0.137 28.880 28.738 0.008 0.000 0.981 179 Q HN 0.398 nan 8.270 nan 0.000 0.483 180 N N -0.910 117.800 118.700 0.017 0.000 2.328 180 N HA 0.218 4.958 4.740 -0.000 0.000 0.247 180 N C 0.306 175.838 175.510 0.036 0.000 1.165 180 N CA 0.429 53.496 53.050 0.028 0.000 0.873 180 N CB 1.200 39.711 38.487 0.040 0.000 1.125 180 N HN 0.198 nan 8.380 nan 0.000 0.513 181 G N 0.601 109.420 108.800 0.032 0.000 2.187 181 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.261 181 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.261 181 G C -0.142 174.793 174.900 0.059 0.000 1.000 181 G CA 0.031 45.156 45.100 0.041 0.000 0.718 181 G HN 0.262 nan 8.290 nan 0.000 0.519 182 I N 0.808 121.412 120.570 0.058 0.000 2.354 182 I HA 0.330 4.499 4.170 -0.000 0.000 0.292 182 I C 0.763 176.923 176.117 0.072 0.000 0.989 182 I CA -0.982 60.364 61.300 0.078 0.000 1.188 182 I CB 1.613 39.661 38.000 0.079 0.000 1.342 182 I HN -0.155 nan 8.210 nan 0.000 0.457 183 V N 9.401 129.388 119.914 0.122 0.000 2.470 183 V HA 0.178 4.298 4.120 -0.000 0.000 0.276 183 V C -1.897 174.259 176.094 0.105 0.000 1.040 183 V CA -1.116 61.242 62.300 0.096 0.000 1.008 183 V CB 1.003 32.880 31.823 0.090 0.000 0.990 183 V HN 0.571 nan 8.190 nan 0.000 0.477 184 P HA 0.382 nan 4.420 nan 0.000 0.292 184 P C -0.659 176.690 177.300 0.082 0.000 1.287 184 P CA -0.357 62.715 63.100 -0.047 0.000 0.800 184 P CB 1.331 32.744 31.700 -0.479 0.000 0.945 185 I N 3.792 124.515 120.570 0.255 0.000 2.312 185 I HA 0.147 4.316 4.170 -0.000 0.000 0.291 185 I C 0.341 176.606 176.117 0.247 0.000 1.031 185 I CA -0.903 60.500 61.300 0.173 0.000 1.293 185 I CB 1.438 39.537 38.000 0.165 0.000 1.403 185 I HN 0.030 nan 8.210 nan 0.000 0.484 186 V N 6.845 126.835 119.914 0.127 0.000 2.389 186 V HA 0.116 4.236 4.120 -0.000 0.000 0.264 186 V C 0.411 176.531 176.094 0.044 0.000 1.049 186 V CA -0.291 62.072 62.300 0.105 0.000 0.932 186 V CB 0.887 32.691 31.823 -0.032 0.000 1.011 186 V HN 0.708 nan 8.190 nan 0.000 0.475 187 E N 8.293 128.537 120.200 0.074 0.000 2.173 187 E HA 0.338 4.687 4.350 -0.000 0.000 0.249 187 E C -2.538 174.089 176.600 0.045 0.000 0.923 187 E CA -1.919 54.511 56.400 0.052 0.000 0.754 187 E CB 1.592 31.334 29.700 0.070 0.000 1.177 187 E HN 0.464 nan 8.360 nan 0.000 0.430 188 P HA 0.172 nan 4.420 nan 0.000 0.219 188 P C -0.782 176.529 177.300 0.019 0.000 1.847 188 P CA -0.336 62.770 63.100 0.010 0.000 1.110 188 P CB 0.186 31.870 31.700 -0.026 0.000 1.839 189 E N 3.410 123.629 120.200 0.031 0.000 2.324 189 E HA 0.173 4.522 4.350 -0.000 0.000 0.271 189 E C -0.609 176.005 176.600 0.023 0.000 1.028 189 E CA -0.394 56.027 56.400 0.034 0.000 0.890 189 E CB 0.325 30.048 29.700 0.039 0.000 1.004 189 E HN 0.366 nan 8.360 nan 0.000 0.431 190 I N 6.642 127.225 120.570 0.021 0.000 2.306 190 I HA 0.149 4.319 4.170 -0.000 0.000 0.288 190 I C 0.110 176.232 176.117 0.008 0.000 1.036 190 I CA -0.671 60.632 61.300 0.005 0.000 1.221 190 I CB 0.709 38.706 38.000 -0.006 0.000 1.385 190 I HN 0.493 nan 8.210 nan 0.000 0.472 191 L N 8.444 129.671 121.223 0.007 0.000 2.529 191 L HA 0.048 4.387 4.340 -0.000 0.000 0.287 191 L C -1.016 175.854 176.870 0.000 0.000 1.241 191 L CA -0.769 54.076 54.840 0.008 0.000 0.857 191 L CB 0.183 42.253 42.059 0.018 0.000 1.113 191 L HN 0.465 nan 8.230 nan 0.000 0.504 192 P HA 0.027 nan 4.420 nan 0.000 0.255 192 P C -0.307 176.817 177.300 -0.293 0.000 1.248 192 P CA -0.045 62.923 63.100 -0.220 0.000 0.807 192 P CB 0.198 31.613 31.700 -0.476 0.000 1.150 193 D N 1.147 121.492 120.400 -0.093 0.000 2.449 193 D HA 0.341 4.981 4.640 -0.000 0.000 0.236 193 D C 1.429 177.787 176.300 0.096 0.000 1.149 193 D CA 1.469 55.483 54.000 0.023 0.000 0.878 193 D CB 0.166 41.011 40.800 0.075 0.000 1.198 193 D HN 0.239 nan 8.370 nan 0.000 0.446 194 G N 1.400 110.232 108.800 0.053 0.000 2.434 194 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.671 194 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.671 194 G C -0.430 174.413 174.900 -0.095 0.000 1.280 194 G CA -0.008 45.126 45.100 0.058 0.000 0.975 194 G HN 0.556 nan 8.290 nan 0.000 0.510 195 D N -1.476 118.890 120.400 -0.056 0.000 2.479 195 D HA 0.142 4.782 4.640 -0.000 0.000 0.218 195 D C 1.019 177.255 176.300 -0.107 0.000 1.177 195 D CA 0.425 54.368 54.000 -0.094 0.000 0.830 195 D CB -0.392 40.397 40.800 -0.018 0.000 1.014 195 D HN 0.909 nan 8.370 nan 0.000 0.503 196 H N 0.458 119.533 119.070 0.007 0.000 2.836 196 H HA 0.223 4.779 4.556 -0.000 0.000 0.368 196 H C -0.006 175.336 175.328 0.023 0.000 1.164 196 H CA 0.001 56.054 56.048 0.008 0.000 1.425 196 H CB 0.561 30.321 29.762 -0.003 0.000 1.414 196 H HN 0.129 nan 8.280 nan 0.000 0.614 197 D N 1.287 121.766 120.400 0.131 0.000 2.511 197 D HA -0.004 4.636 4.640 -0.000 0.000 0.276 197 D C 1.382 177.715 176.300 0.054 0.000 1.220 197 D CA -0.857 53.213 54.000 0.116 0.000 1.077 197 D CB 0.625 41.537 40.800 0.187 0.000 1.126 197 D HN 0.431 nan 8.370 nan 0.000 0.583 198 L N -0.433 120.712 121.223 -0.130 0.000 2.093 198 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 198 L C 2.027 178.864 176.870 -0.054 0.000 1.085 198 L CA 1.771 56.441 54.840 -0.282 0.000 0.755 198 L CB -0.593 40.992 42.059 -0.790 0.000 0.904 198 L HN 0.359 nan 8.230 nan 0.000 0.435 199 K N -0.917 119.485 120.400 0.004 0.000 2.057 199 K HA -0.209 4.110 4.320 -0.000 0.000 0.206 199 K C 2.250 178.899 176.600 0.083 0.000 1.050 199 K CA 1.314 57.624 56.287 0.039 0.000 0.935 199 K CB -0.251 32.262 32.500 0.020 0.000 0.715 199 K HN 0.141 nan 8.250 nan 0.000 0.439 200 R N 1.532 122.080 120.500 0.080 0.000 2.083 200 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 200 R C 2.399 178.751 176.300 0.088 0.000 1.137 200 R CA 1.729 57.877 56.100 0.079 0.000 0.951 200 R CB -1.114 29.241 30.300 0.091 0.000 0.851 200 R HN 0.331 nan 8.270 nan 0.000 0.434 201 C N 0.337 119.692 119.300 0.091 0.000 2.432 201 C HA -0.087 4.372 4.460 -0.000 0.000 0.277 201 C C 2.704 177.733 174.990 0.065 0.000 1.249 201 C CA 1.452 60.500 59.018 0.050 0.000 1.725 201 C CB -0.982 26.815 27.740 0.096 0.000 2.028 201 C HN 0.696 nan 8.230 nan 0.000 0.477 202 Q N -1.487 118.367 119.800 0.089 0.000 2.096 202 Q HA -0.261 4.078 4.340 -0.000 0.000 0.204 202 Q C 2.082 178.150 176.000 0.113 0.000 0.982 202 Q CA 2.266 58.131 55.803 0.103 0.000 0.850 202 Q CB -0.507 28.312 28.738 0.136 0.000 0.901 202 Q HN 0.874 nan 8.270 nan 0.000 0.422 203 Y N 0.078 120.394 120.300 0.026 0.000 2.145 203 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 203 Y C 1.964 177.871 175.900 0.011 0.000 1.145 203 Y CA 1.705 59.818 58.100 0.022 0.000 1.148 203 Y CB -0.209 38.260 38.460 0.015 0.000 0.981 203 Y HN -0.045 nan 8.280 nan 0.000 0.507 204 V N -0.586 119.392 119.914 0.107 0.000 2.427 204 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 204 V C 2.245 178.308 176.094 -0.051 0.000 1.051 204 V CA 2.336 64.640 62.300 0.008 0.000 1.048 204 V CB -1.084 30.752 31.823 0.021 0.000 0.666 204 V HN 0.468 nan 8.190 nan 0.000 0.456 205 T N -0.417 114.125 114.554 -0.019 0.000 2.746 205 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 205 T C 1.830 176.513 174.700 -0.027 0.000 1.039 205 T CA 1.699 63.794 62.100 -0.008 0.000 1.142 205 T CB -0.196 68.687 68.868 0.025 0.000 0.866 205 T HN 0.583 nan 8.240 nan 0.000 0.444 206 E N 0.461 120.626 120.200 -0.059 0.000 2.077 206 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 206 E C 2.417 178.949 176.600 -0.112 0.000 0.989 206 E CA 0.771 57.127 56.400 -0.073 0.000 0.800 206 E CB 0.068 29.711 29.700 -0.096 0.000 0.746 206 E HN 0.181 nan 8.360 nan 0.000 0.452 207 K N 0.422 120.697 120.400 -0.208 0.000 2.057 207 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 207 K C 2.208 178.759 176.600 -0.082 0.000 1.050 207 K CA 0.645 56.823 56.287 -0.181 0.000 0.935 207 K CB -0.624 31.721 32.500 -0.258 0.000 0.715 207 K HN 0.057 nan 8.250 nan 0.000 0.439 208 V N 1.953 121.829 119.914 -0.064 0.000 2.295 208 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 208 V C 2.463 178.544 176.094 -0.023 0.000 1.049 208 V CA 1.422 63.700 62.300 -0.036 0.000 1.024 208 V CB -0.440 31.366 31.823 -0.028 0.000 0.648 208 V HN 0.180 nan 8.190 nan 0.000 0.447 209 L N -0.004 121.220 121.223 0.003 0.000 2.083 209 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 209 L C 2.710 179.658 176.870 0.130 0.000 1.083 209 L CA 1.484 56.364 54.840 0.068 0.000 0.752 209 L CB -0.795 41.326 42.059 0.103 0.000 0.899 209 L HN 0.378 nan 8.230 nan 0.000 0.433 210 A N 0.074 122.937 122.820 0.072 0.000 1.933 210 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 210 A C 2.528 180.146 177.584 0.056 0.000 1.175 210 A CA 1.713 53.798 52.037 0.079 0.000 0.628 210 A CB -0.597 18.416 19.000 0.021 0.000 0.814 210 A HN 0.403 nan 8.150 nan 0.000 0.444 211 A N -0.631 122.194 122.820 0.008 0.000 1.930 211 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 211 A C 2.212 179.767 177.584 -0.049 0.000 1.175 211 A CA 1.616 53.645 52.037 -0.013 0.000 0.627 211 A CB -0.852 18.135 19.000 -0.023 0.000 0.815 211 A HN 0.356 nan 8.150 nan 0.000 0.443 212 V N -1.420 118.433 119.914 -0.102 0.000 2.295 212 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 212 V C 2.355 178.236 176.094 -0.355 0.000 1.049 212 V CA 2.024 64.172 62.300 -0.253 0.000 1.024 212 V CB -1.019 30.583 31.823 -0.369 0.000 0.648 212 V HN 0.666 nan 8.190 nan 0.000 0.447 213 Y N 0.163 120.446 120.300 -0.028 0.000 2.439 213 Y HA -0.110 4.440 4.550 -0.000 0.000 0.292 213 Y C 2.372 178.269 175.900 -0.006 0.000 1.130 213 Y CA 1.493 59.581 58.100 -0.020 0.000 1.254 213 Y CB -0.293 38.157 38.460 -0.016 0.000 1.000 213 Y HN 0.174 nan 8.280 nan 0.000 0.554 214 K N 0.715 121.162 120.400 0.078 0.000 2.062 214 K HA -0.018 4.301 4.320 -0.000 0.000 0.205 214 K C 2.146 178.766 176.600 0.033 0.000 1.051 214 K CA 1.279 57.601 56.287 0.057 0.000 0.941 214 K CB -0.546 31.978 32.500 0.040 0.000 0.719 214 K HN 0.120 nan 8.250 nan 0.000 0.440 215 A N 0.932 123.752 122.820 0.001 0.000 1.902 215 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 215 A C 2.216 179.821 177.584 0.036 0.000 1.181 215 A CA 1.570 53.621 52.037 0.023 0.000 0.623 215 A CB -0.740 18.225 19.000 -0.059 0.000 0.818 215 A HN 0.313 nan 8.150 nan 0.000 0.443 216 L N -0.574 120.619 121.223 -0.051 0.000 2.042 216 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 216 L C 2.944 179.840 176.870 0.044 0.000 1.076 216 L CA 1.617 56.435 54.840 -0.037 0.000 0.749 216 L CB -0.548 41.461 42.059 -0.083 0.000 0.893 216 L HN 0.543 nan 8.230 nan 0.000 0.432 217 S N -0.184 115.553 115.700 0.061 0.000 2.368 217 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 217 S C 1.612 176.212 174.600 -0.000 0.000 1.030 217 S CA 1.635 59.875 58.200 0.066 0.000 0.999 217 S CB -0.199 63.046 63.200 0.075 0.000 0.844 217 S HN 0.390 nan 8.310 nan 0.000 0.459 218 D N 0.524 120.908 120.400 -0.028 0.000 2.144 218 D HA -0.070 4.570 4.640 -0.000 0.000 0.199 218 D C 1.367 177.403 176.300 -0.441 0.000 0.984 218 D CA 1.107 55.011 54.000 -0.161 0.000 0.834 218 D CB -0.489 40.260 40.800 -0.085 0.000 0.955 218 D HN 0.623 nan 8.370 nan 0.000 0.465 219 H N -0.655 118.231 119.070 -0.306 0.000 2.524 219 H HA 0.076 4.632 4.556 -0.000 0.000 0.280 219 H C -0.170 175.010 175.328 -0.246 0.000 1.018 219 H CA 0.125 55.980 56.048 -0.320 0.000 1.165 219 H CB -0.081 29.588 29.762 -0.156 0.000 1.411 219 H HN 0.411 nan 8.280 nan 0.000 0.569 220 H N -0.527 118.603 119.070 0.099 0.000 2.826 220 H HA -0.123 4.432 4.556 -0.001 0.000 0.306 220 H C -0.199 175.186 175.328 0.095 0.000 1.235 220 H CA -0.181 55.917 56.048 0.083 0.000 1.150 220 H CB -1.477 28.323 29.762 0.064 0.000 1.409 220 H HN 0.223 nan 8.280 nan 0.000 0.420 221 I N 1.012 121.680 120.570 0.163 0.000 2.441 221 I HA -0.029 4.140 4.170 -0.000 0.000 0.287 221 I C 0.927 177.153 176.117 0.181 0.000 1.049 221 I CA -0.360 61.019 61.300 0.132 0.000 1.381 221 I CB -0.189 37.839 38.000 0.048 0.000 1.409 221 I HN 0.220 nan 8.210 nan 0.000 0.523 222 Y N 6.734 127.061 120.300 0.046 0.000 2.613 222 Y HA 0.185 4.735 4.550 -0.001 0.000 0.354 222 Y C 0.919 176.844 175.900 0.042 0.000 1.063 222 Y CA -0.098 58.029 58.100 0.045 0.000 1.384 222 Y CB 0.378 38.858 38.460 0.033 0.000 1.199 222 Y HN 0.517 nan 8.280 nan 0.000 0.517 223 L N 3.208 124.340 121.223 -0.152 0.000 2.079 223 L HA -0.222 4.117 4.340 -0.000 0.000 0.210 223 L C 1.685 178.366 176.870 -0.316 0.000 1.081 223 L CA 1.495 56.243 54.840 -0.153 0.000 0.752 223 L CB -0.177 41.858 42.059 -0.041 0.000 0.896 223 L HN 0.517 nan 8.230 nan 0.000 0.433 224 E N 0.238 120.043 120.200 -0.658 0.000 2.204 224 E HA -0.129 4.220 4.350 -0.000 0.000 0.195 224 E C 1.779 178.139 176.600 -0.400 0.000 0.990 224 E CA 1.073 57.146 56.400 -0.545 0.000 0.821 224 E CB -0.261 29.061 29.700 -0.630 0.000 0.750 224 E HN 0.428 nan 8.360 nan 0.000 0.477 225 G N 0.500 109.029 108.800 -0.453 0.000 3.518 225 G HA2 0.126 4.086 3.960 -0.000 0.000 0.273 225 G HA3 0.126 4.086 3.960 -0.000 0.000 0.273 225 G C -0.032 174.853 174.900 -0.025 0.000 1.199 225 G CA 0.348 45.443 45.100 -0.008 0.000 0.899 225 G HN 0.231 nan 8.290 nan 0.000 0.533 226 T N -2.479 112.018 114.554 -0.096 0.000 2.865 226 T HA 0.760 5.110 4.350 -0.000 0.000 0.294 226 T C -0.883 173.757 174.700 -0.101 0.000 1.119 226 T CA -0.851 61.206 62.100 -0.071 0.000 1.007 226 T CB 2.277 71.115 68.868 -0.050 0.000 1.225 226 T HN -0.054 nan 8.240 nan 0.000 0.515 227 L N 0.741 121.909 121.223 -0.090 0.000 2.371 227 L HA 0.733 5.073 4.340 -0.000 0.000 0.262 227 L C -1.423 175.388 176.870 -0.098 0.000 1.006 227 L CA -1.334 53.427 54.840 -0.131 0.000 0.818 227 L CB 2.273 44.223 42.059 -0.181 0.000 1.354 227 L HN 0.637 nan 8.230 nan 0.000 0.415 228 L N 2.317 123.451 121.223 -0.149 0.000 2.322 228 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 228 L C -0.557 176.200 176.870 -0.189 0.000 1.014 228 L CA -0.113 54.645 54.840 -0.137 0.000 0.815 228 L CB 1.355 43.328 42.059 -0.143 0.000 1.247 228 L HN 0.510 nan 8.230 nan 0.000 0.421 229 K N 7.227 127.561 120.400 -0.110 0.000 2.540 229 K HA 0.529 4.848 4.320 -0.000 0.000 0.218 229 K C -2.759 173.817 176.600 -0.039 0.000 1.017 229 K CA -1.550 54.686 56.287 -0.085 0.000 1.029 229 K CB 0.975 33.471 32.500 -0.007 0.000 1.348 229 K HN 0.406 nan 8.250 nan 0.000 0.508 230 P HA 0.195 nan 4.420 nan 0.000 0.288 230 P C -1.225 176.166 177.300 0.153 0.000 1.297 230 P CA -0.735 62.379 63.100 0.023 0.000 0.864 230 P CB 0.984 32.674 31.700 -0.017 0.000 1.237 231 N N 0.396 119.184 118.700 0.146 0.000 2.513 231 N HA 0.195 4.935 4.740 -0.000 0.000 0.274 231 N C 0.148 175.794 175.510 0.228 0.000 1.189 231 N CA -0.345 52.806 53.050 0.167 0.000 0.975 231 N CB 0.449 38.989 38.487 0.088 0.000 1.157 231 N HN 0.387 nan 8.380 nan 0.000 0.465 232 M N 0.471 120.166 119.600 0.160 0.000 2.202 232 M HA 0.126 4.606 4.480 -0.000 0.000 0.316 232 M C -0.100 176.216 176.300 0.026 0.000 1.138 232 M CA -0.644 54.666 55.300 0.015 0.000 1.151 232 M CB 0.979 33.475 32.600 -0.172 0.000 1.422 232 M HN 0.219 nan 8.290 nan 0.000 0.471 233 V N 1.856 121.774 119.914 0.007 0.000 2.389 233 V HA 0.324 4.443 4.120 -0.000 0.000 0.264 233 V C 0.331 176.406 176.094 -0.033 0.000 1.049 233 V CA -0.133 62.174 62.300 0.012 0.000 0.932 233 V CB 0.116 31.960 31.823 0.035 0.000 1.011 233 V HN 0.999 nan 8.190 nan 0.000 0.475 234 T N 4.238 118.770 114.554 -0.037 0.000 2.841 234 T HA 0.667 5.016 4.350 -0.000 0.000 0.296 234 T C -3.090 171.551 174.700 -0.099 0.000 1.166 234 T CA -2.006 60.040 62.100 -0.091 0.000 1.007 234 T CB 2.704 71.535 68.868 -0.061 0.000 1.253 234 T HN 0.378 nan 8.240 nan 0.000 0.511 235 P HA 0.378 nan 4.420 nan 0.000 0.276 235 P C 0.500 177.659 177.300 -0.236 0.000 1.252 235 P CA -0.099 62.900 63.100 -0.169 0.000 0.802 235 P CB 0.365 31.999 31.700 -0.109 0.000 1.035 236 G N 0.154 108.611 108.800 -0.572 0.000 2.636 236 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.246 236 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.246 236 G C 0.948 175.697 174.900 -0.253 0.000 1.216 236 G CA -0.113 44.570 45.100 -0.695 0.000 0.854 236 G HN 0.561 nan 8.290 nan 0.000 0.572 237 H N 1.257 120.246 119.070 -0.135 0.000 2.387 237 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 237 H C 2.528 177.818 175.328 -0.063 0.000 1.099 237 H CA 1.499 57.507 56.048 -0.068 0.000 1.315 237 H CB -0.180 29.561 29.762 -0.035 0.000 1.380 237 H HN 0.480 nan 8.280 nan 0.000 0.513 238 A N 0.130 122.977 122.820 0.044 0.000 2.370 238 A HA 0.114 4.433 4.320 -0.000 0.000 0.238 238 A C 0.832 178.406 177.584 -0.017 0.000 1.289 238 A CA -0.256 51.789 52.037 0.012 0.000 0.885 238 A CB -0.643 18.363 19.000 0.010 0.000 0.961 238 A HN 0.372 nan 8.150 nan 0.000 0.499 239 C N 1.436 120.714 119.300 -0.037 0.000 2.576 239 C HA 0.358 4.818 4.460 -0.000 0.000 0.401 239 C C 2.283 177.279 174.990 0.011 0.000 1.314 239 C CA 0.583 59.589 59.018 -0.020 0.000 1.855 239 C CB -0.405 27.326 27.740 -0.014 0.000 2.537 239 C HN 0.694 nan 8.230 nan 0.000 0.578 240 T N 2.094 116.650 114.554 0.003 0.000 2.942 240 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 240 T C 0.804 175.488 174.700 -0.025 0.000 1.062 240 T CA 0.714 62.809 62.100 -0.009 0.000 1.139 240 T CB -0.219 68.640 68.868 -0.015 0.000 0.883 240 T HN 0.862 nan 8.240 nan 0.000 0.468 241 Q N 1.358 121.142 119.800 -0.027 0.000 2.364 241 Q HA 0.221 4.561 4.340 -0.000 0.000 0.267 241 Q C -0.756 175.152 176.000 -0.153 0.000 0.999 241 Q CA -0.198 55.529 55.803 -0.127 0.000 0.886 241 Q CB 0.488 29.134 28.738 -0.153 0.000 1.243 241 Q HN 0.100 nan 8.270 nan 0.000 0.415 242 K N 2.732 122.949 120.400 -0.306 0.000 2.208 242 K HA 0.428 4.747 4.320 -0.000 0.000 0.247 242 K C -1.375 174.962 176.600 -0.438 0.000 0.953 242 K CA -0.520 55.647 56.287 -0.200 0.000 0.837 242 K CB 1.371 33.809 32.500 -0.104 0.000 1.131 242 K HN 0.530 nan 8.250 nan 0.000 0.431 243 Y N -1.209 119.058 120.300 -0.054 0.000 2.609 243 Y HA 0.281 4.831 4.550 -0.000 0.000 0.342 243 Y C 0.661 176.496 175.900 -0.108 0.000 1.058 243 Y CA -0.969 57.100 58.100 -0.052 0.000 1.055 243 Y CB 1.605 40.050 38.460 -0.025 0.000 1.292 243 Y HN 0.580 nan 8.280 nan 0.000 0.476 244 S N -1.560 114.192 115.700 0.086 0.000 2.669 244 S HA 0.238 4.708 4.470 -0.000 0.000 0.270 244 S C 0.171 174.733 174.600 -0.063 0.000 1.225 244 S CA -0.473 57.711 58.200 -0.027 0.000 0.991 244 S CB 0.677 63.905 63.200 0.047 0.000 0.987 244 S HN 0.789 nan 8.310 nan 0.000 0.552 245 H N 0.153 119.265 119.070 0.071 0.000 2.491 245 H HA 0.046 4.602 4.556 -0.001 0.000 0.290 245 H C 1.488 176.837 175.328 0.036 0.000 1.050 245 H CA 1.568 57.644 56.048 0.046 0.000 1.309 245 H CB -0.009 29.776 29.762 0.037 0.000 1.392 245 H HN 0.642 nan 8.280 nan 0.000 0.554 246 E N 0.454 120.737 120.200 0.137 0.000 2.208 246 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 246 E C 1.762 178.402 176.600 0.065 0.000 0.988 246 E CA 0.714 57.164 56.400 0.084 0.000 0.828 246 E CB 0.127 29.872 29.700 0.074 0.000 0.763 246 E HN 0.569 nan 8.360 nan 0.000 0.478 247 E N 0.092 120.362 120.200 0.118 0.000 2.046 247 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 247 E C 2.198 178.879 176.600 0.135 0.000 0.982 247 E CA 1.094 57.615 56.400 0.203 0.000 0.800 247 E CB -0.232 29.657 29.700 0.313 0.000 0.756 247 E HN 0.393 nan 8.360 nan 0.000 0.449 248 I N -0.794 119.811 120.570 0.060 0.000 2.493 248 I HA -0.075 4.094 4.170 -0.000 0.000 0.254 248 I C 2.258 178.362 176.117 -0.022 0.000 1.160 248 I CA 1.358 62.655 61.300 -0.005 0.000 1.445 248 I CB -0.080 37.897 38.000 -0.038 0.000 1.086 248 I HN -0.085 nan 8.210 nan 0.000 0.433 249 A N 0.980 123.791 122.820 -0.016 0.000 1.898 249 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 249 A C 2.336 179.871 177.584 -0.083 0.000 1.181 249 A CA 2.108 54.120 52.037 -0.042 0.000 0.620 249 A CB -0.753 18.242 19.000 -0.010 0.000 0.819 249 A HN 0.576 nan 8.150 nan 0.000 0.442 250 M N 0.364 119.866 119.600 -0.163 0.000 2.117 250 M HA -0.009 4.471 4.480 -0.000 0.000 0.262 250 M C 2.086 178.137 176.300 -0.415 0.000 1.065 250 M CA 1.791 56.858 55.300 -0.388 0.000 1.114 250 M CB -0.604 31.557 32.600 -0.732 0.000 1.361 250 M HN 0.351 nan 8.290 nan 0.000 0.408 251 A N -1.437 121.253 122.820 -0.216 0.000 1.930 251 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 251 A C 2.185 179.798 177.584 0.048 0.000 1.175 251 A CA 2.087 54.172 52.037 0.079 0.000 0.627 251 A CB -1.248 17.897 19.000 0.242 0.000 0.815 251 A HN 0.555 nan 8.150 nan 0.000 0.443 252 T N -0.379 114.181 114.554 0.010 0.000 2.701 252 T HA -0.098 4.252 4.350 -0.000 0.000 0.263 252 T C 1.900 176.654 174.700 0.090 0.000 1.040 252 T CA 1.660 63.784 62.100 0.041 0.000 1.147 252 T CB -0.397 68.448 68.868 -0.039 0.000 0.865 252 T HN 0.137 nan 8.240 nan 0.000 0.426 253 V N 1.619 121.578 119.914 0.074 0.000 2.407 253 V HA -0.167 3.952 4.120 -0.000 0.000 0.248 253 V C 2.746 178.918 176.094 0.130 0.000 1.055 253 V CA 1.873 64.257 62.300 0.141 0.000 1.049 253 V CB -1.120 30.769 31.823 0.110 0.000 0.662 253 V HN 0.537 nan 8.190 nan 0.000 0.455 254 T N 0.410 114.994 114.554 0.050 0.000 2.777 254 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 254 T C 2.108 176.870 174.700 0.104 0.000 1.040 254 T CA 1.567 63.706 62.100 0.065 0.000 1.141 254 T CB -0.387 68.504 68.868 0.039 0.000 0.868 254 T HN 0.568 nan 8.240 nan 0.000 0.444 255 A N 1.306 124.186 122.820 0.099 0.000 1.902 255 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 255 A C 2.297 179.929 177.584 0.079 0.000 1.181 255 A CA 1.251 53.340 52.037 0.086 0.000 0.623 255 A CB -0.864 18.181 19.000 0.076 0.000 0.818 255 A HN 0.476 nan 8.150 nan 0.000 0.443 256 L N -1.343 119.930 121.223 0.083 0.000 2.093 256 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 256 L C 2.800 179.804 176.870 0.224 0.000 1.085 256 L CA 1.376 56.225 54.840 0.015 0.000 0.755 256 L CB -0.454 41.495 42.059 -0.183 0.000 0.904 256 L HN 0.332 nan 8.230 nan 0.000 0.435 257 R N -0.085 120.622 120.500 0.345 0.000 2.152 257 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 257 R C 2.130 178.535 176.300 0.176 0.000 1.117 257 R CA 0.950 57.247 56.100 0.328 0.000 0.981 257 R CB -0.114 30.299 30.300 0.189 0.000 0.870 257 R HN 0.340 nan 8.270 nan 0.000 0.451 258 R N -0.643 119.932 120.500 0.126 0.000 2.297 258 R HA 0.024 4.363 4.340 -0.000 0.000 0.197 258 R C 1.227 177.559 176.300 0.055 0.000 0.943 258 R CA 1.361 57.508 56.100 0.078 0.000 1.038 258 R CB 0.498 30.840 30.300 0.069 0.000 0.957 258 R HN 0.307 nan 8.270 nan 0.000 0.484 259 T N -4.917 109.668 114.554 0.052 0.000 3.051 259 T HA 0.151 4.500 4.350 -0.000 0.000 0.254 259 T C 0.409 175.039 174.700 -0.115 0.000 0.916 259 T CA -0.297 61.812 62.100 0.015 0.000 0.894 259 T CB 0.328 69.227 68.868 0.051 0.000 1.251 259 T HN -0.167 nan 8.240 nan 0.000 0.517 260 V N 4.419 124.247 119.914 -0.144 0.000 2.353 260 V HA 0.406 4.526 4.120 -0.000 0.000 0.264 260 V C -2.517 173.518 176.094 -0.098 0.000 1.049 260 V CA -2.036 60.007 62.300 -0.428 0.000 0.896 260 V CB 0.507 32.035 31.823 -0.491 0.000 1.025 260 V HN 0.234 nan 8.190 nan 0.000 0.475 261 P HA 0.094 nan 4.420 nan 0.000 0.265 261 P C -2.023 175.331 177.300 0.089 0.000 1.187 261 P CA -0.879 62.162 63.100 -0.098 0.000 0.766 261 P CB 0.135 31.738 31.700 -0.161 0.000 0.820 262 P HA -0.180 nan 4.420 nan 0.000 0.219 262 P C 1.137 178.445 177.300 0.014 0.000 1.146 262 P CA 1.545 64.599 63.100 -0.077 0.000 0.808 262 P CB -0.271 31.330 31.700 -0.166 0.000 0.779 263 A N -0.670 122.150 122.820 -0.000 0.000 2.070 263 A HA -0.079 4.240 4.320 -0.000 0.000 0.220 263 A C 1.095 178.666 177.584 -0.023 0.000 1.159 263 A CA 0.743 52.766 52.037 -0.023 0.000 0.656 263 A CB -1.349 17.623 19.000 -0.047 0.000 0.800 263 A HN 0.043 nan 8.150 nan 0.000 0.453 264 V N 1.265 121.199 119.914 0.034 0.000 2.540 264 V HA -0.020 4.100 4.120 -0.000 0.000 0.297 264 V C 1.650 177.750 176.094 0.011 0.000 1.024 264 V CA 0.952 63.252 62.300 0.001 0.000 1.105 264 V CB 0.606 32.405 31.823 -0.039 0.000 0.938 264 V HN 0.553 nan 8.190 nan 0.000 0.482 265 T N 3.637 118.115 114.554 -0.126 0.000 2.867 265 T HA 0.118 4.468 4.350 -0.000 0.000 0.268 265 T C 0.737 175.330 174.700 -0.179 0.000 1.057 265 T CA 1.348 63.301 62.100 -0.244 0.000 1.136 265 T CB 0.003 68.577 68.868 -0.491 0.000 0.874 265 T HN 0.977 nan 8.240 nan 0.000 0.466 266 G N -0.560 108.143 108.800 -0.161 0.000 2.601 266 G HA2 0.509 4.468 3.960 -0.000 0.000 0.291 266 G HA3 0.509 4.468 3.960 -0.000 0.000 0.291 266 G C -2.115 172.625 174.900 -0.267 0.000 1.456 266 G CA -0.615 44.384 45.100 -0.168 0.000 0.804 266 G HN 0.044 nan 8.290 nan 0.000 0.499 267 V N 1.169 120.884 119.914 -0.332 0.000 2.407 267 V HA 0.613 4.733 4.120 -0.000 0.000 0.291 267 V C 0.075 175.855 176.094 -0.523 0.000 1.018 267 V CA -0.370 61.614 62.300 -0.527 0.000 0.842 267 V CB 1.595 32.949 31.823 -0.782 0.000 0.996 267 V HN 1.115 nan 8.190 nan 0.000 0.426 268 T N 1.971 116.262 114.554 -0.437 0.000 3.042 268 T HA 0.568 4.918 4.350 -0.000 0.000 0.356 268 T C -0.364 174.220 174.700 -0.193 0.000 1.233 268 T CA -0.394 61.524 62.100 -0.304 0.000 1.038 268 T CB -0.309 68.406 68.868 -0.255 0.000 1.089 268 T HN 0.121 nan 8.240 nan 0.000 0.531 269 F N 3.166 123.125 119.950 0.015 0.000 2.602 269 F HA 0.308 4.834 4.527 -0.001 0.000 0.367 269 F C 0.845 176.786 175.800 0.234 0.000 1.126 269 F CA -1.026 57.042 58.000 0.114 0.000 1.321 269 F CB 0.208 39.311 39.000 0.171 0.000 1.094 269 F HN 0.538 nan 8.300 nan 0.000 0.594 270 L N 0.256 121.718 121.223 0.398 0.000 2.357 270 L HA 0.492 4.832 4.340 -0.000 0.000 0.273 270 L C 0.876 177.921 176.870 0.293 0.000 1.080 270 L CA -0.321 54.714 54.840 0.325 0.000 0.803 270 L CB 0.830 43.003 42.059 0.189 0.000 1.174 270 L HN 0.603 nan 8.230 nan 0.000 0.443 271 S N 0.808 116.613 115.700 0.176 0.000 2.383 271 S HA 0.061 4.531 4.470 -0.000 0.000 0.227 271 S C 1.474 176.047 174.600 -0.045 0.000 1.026 271 S CA 0.358 58.464 58.200 -0.157 0.000 0.981 271 S CB -1.202 61.794 63.200 -0.340 0.000 0.818 271 S HN 1.728 nan 8.310 nan 0.000 0.472 272 G N 1.349 110.168 108.800 0.031 0.000 2.356 272 G HA2 0.095 4.054 3.960 -0.000 0.000 0.296 272 G HA3 0.095 4.054 3.960 -0.000 0.000 0.296 272 G C 1.032 175.966 174.900 0.056 0.000 1.022 272 G CA 0.521 45.650 45.100 0.048 0.000 0.961 272 G HN 1.762 nan 8.290 nan 0.000 0.510 273 G N -1.964 106.852 108.800 0.026 0.000 2.184 273 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 273 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 273 G C 0.537 175.440 174.900 0.005 0.000 0.975 273 G CA 1.149 46.266 45.100 0.028 0.000 0.642 273 G HN 1.147 nan 8.290 nan 0.000 0.536 274 Q N 0.862 120.651 119.800 -0.018 0.000 2.492 274 Q HA 0.488 4.827 4.340 -0.000 0.000 0.238 274 Q C 1.199 177.155 176.000 -0.075 0.000 1.045 274 Q CA 0.337 56.120 55.803 -0.033 0.000 0.934 274 Q CB 0.660 29.360 28.738 -0.063 0.000 1.276 274 Q HN 0.701 nan 8.270 nan 0.000 0.521 275 S N 0.077 115.746 115.700 -0.053 0.000 2.600 275 S HA 0.022 4.492 4.470 -0.000 0.000 0.265 275 S C 0.674 175.222 174.600 -0.087 0.000 1.325 275 S CA -0.504 57.664 58.200 -0.052 0.000 1.002 275 S CB 0.819 64.006 63.200 -0.022 0.000 0.921 275 S HN 0.657 nan 8.310 nan 0.000 0.554 276 E N 0.557 120.717 120.200 -0.068 0.000 2.070 276 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 276 E C 1.844 178.393 176.600 -0.086 0.000 1.004 276 E CA 1.621 57.972 56.400 -0.081 0.000 0.805 276 E CB -0.185 29.497 29.700 -0.031 0.000 0.744 276 E HN 0.816 nan 8.360 nan 0.000 0.451 277 E N 1.058 121.236 120.200 -0.037 0.000 2.047 277 E HA -0.199 4.150 4.350 -0.000 0.000 0.191 277 E C 1.892 178.482 176.600 -0.017 0.000 0.987 277 E CA 1.305 57.703 56.400 -0.003 0.000 0.799 277 E CB -0.002 29.720 29.700 0.036 0.000 0.752 277 E HN 0.272 nan 8.360 nan 0.000 0.449 278 E N -0.453 119.739 120.200 -0.013 0.000 2.077 278 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 278 E C 1.904 178.485 176.600 -0.032 0.000 0.989 278 E CA 1.101 57.510 56.400 0.015 0.000 0.800 278 E CB -0.214 29.516 29.700 0.050 0.000 0.746 278 E HN 0.294 nan 8.360 nan 0.000 0.452 279 A N 0.428 123.180 122.820 -0.113 0.000 1.902 279 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 279 A C 2.369 179.930 177.584 -0.038 0.000 1.181 279 A CA 1.804 53.730 52.037 -0.185 0.000 0.623 279 A CB -0.500 18.149 19.000 -0.586 0.000 0.818 279 A HN 0.287 nan 8.150 nan 0.000 0.443 280 S N -0.228 115.417 115.700 -0.093 0.000 2.357 280 S HA -0.056 4.414 4.470 -0.000 0.000 0.221 280 S C 1.825 176.369 174.600 -0.092 0.000 1.031 280 S CA 1.316 59.401 58.200 -0.191 0.000 0.982 280 S CB -0.467 62.403 63.200 -0.550 0.000 0.853 280 S HN 0.534 nan 8.310 nan 0.000 0.458 281 I N 2.273 122.822 120.570 -0.034 0.000 2.208 281 I HA -0.229 3.940 4.170 -0.000 0.000 0.245 281 I C 2.194 178.251 176.117 -0.100 0.000 1.097 281 I CA 0.934 62.193 61.300 -0.068 0.000 1.363 281 I CB -0.458 37.333 38.000 -0.347 0.000 1.051 281 I HN 0.251 nan 8.210 nan 0.000 0.413 282 N N 0.728 119.401 118.700 -0.046 0.000 2.084 282 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 282 N C 1.846 177.343 175.510 -0.021 0.000 1.030 282 N CA 1.186 54.248 53.050 0.021 0.000 0.849 282 N CB -0.440 38.065 38.487 0.029 0.000 1.012 282 N HN 0.199 nan 8.380 nan 0.000 0.423 283 L N 1.798 123.021 121.223 -0.001 0.000 2.083 283 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 283 L C 1.854 178.751 176.870 0.045 0.000 1.083 283 L CA 1.621 56.474 54.840 0.021 0.000 0.752 283 L CB -1.044 41.086 42.059 0.118 0.000 0.899 283 L HN 0.121 nan 8.230 nan 0.000 0.433 284 N N -0.274 118.457 118.700 0.051 0.000 2.043 284 N HA -0.187 4.553 4.740 -0.000 0.000 0.193 284 N C 1.848 177.393 175.510 0.058 0.000 1.037 284 N CA 1.828 54.925 53.050 0.079 0.000 0.851 284 N CB -0.328 38.240 38.487 0.135 0.000 1.027 284 N HN 0.458 nan 8.380 nan 0.000 0.422 285 A N 0.411 123.256 122.820 0.042 0.000 1.940 285 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 285 A C 2.347 179.949 177.584 0.031 0.000 1.176 285 A CA 1.231 53.294 52.037 0.044 0.000 0.631 285 A CB -0.839 18.205 19.000 0.074 0.000 0.814 285 A HN 0.438 nan 8.150 nan 0.000 0.446 286 I N -0.035 120.542 120.570 0.011 0.000 2.226 286 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 286 I C 2.084 178.243 176.117 0.071 0.000 1.100 286 I CA 1.180 62.486 61.300 0.010 0.000 1.374 286 I CB -0.334 37.624 38.000 -0.070 0.000 1.057 286 I HN 0.371 nan 8.210 nan 0.000 0.413 287 N N 0.697 119.447 118.700 0.083 0.000 2.396 287 N HA -0.102 4.638 4.740 -0.000 0.000 0.180 287 N C 1.470 177.019 175.510 0.066 0.000 1.028 287 N CA 0.909 54.016 53.050 0.095 0.000 0.893 287 N CB 0.084 38.631 38.487 0.100 0.000 0.967 287 N HN 0.427 nan 8.380 nan 0.000 0.440 288 K N 0.241 120.672 120.400 0.051 0.000 2.379 288 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 288 K C 0.568 177.183 176.600 0.024 0.000 1.031 288 K CA -0.219 56.090 56.287 0.036 0.000 1.037 288 K CB 0.295 32.814 32.500 0.033 0.000 0.824 288 K HN 0.039 nan 8.250 nan 0.000 0.516 289 C N 4.664 123.979 119.300 0.024 0.000 2.517 289 C HA 0.042 4.502 4.460 -0.000 0.000 0.403 289 C C -1.506 173.484 174.990 0.000 0.000 1.467 289 C CA -1.614 57.406 59.018 0.004 0.000 1.542 289 C CB -0.106 27.635 27.740 0.001 0.000 2.482 289 C HN 0.305 nan 8.230 nan 0.000 0.610 290 P HA 0.126 nan 4.420 nan 0.000 0.246 290 P C -0.566 176.718 177.300 -0.027 0.000 1.675 290 P CA 0.835 63.925 63.100 -0.018 0.000 0.908 290 P CB -0.431 31.257 31.700 -0.020 0.000 1.890 291 L N -0.217 120.994 121.223 -0.020 0.000 2.350 291 L HA 0.442 4.782 4.340 -0.000 0.000 0.260 291 L C 0.313 177.163 176.870 -0.033 0.000 1.015 291 L CA -1.450 53.374 54.840 -0.026 0.000 0.821 291 L CB 2.590 44.638 42.059 -0.019 0.000 1.370 291 L HN -0.081 nan 8.230 nan 0.000 0.416 292 L N 2.138 123.324 121.223 -0.061 0.000 2.369 292 L HA 0.173 4.513 4.340 -0.000 0.000 0.279 292 L C -0.707 176.047 176.870 -0.193 0.000 1.108 292 L CA -0.054 54.719 54.840 -0.111 0.000 0.852 292 L CB 0.267 42.252 42.059 -0.123 0.000 1.169 292 L HN 0.489 nan 8.230 nan 0.000 0.452 293 K N 6.615 126.889 120.400 -0.210 0.000 2.464 293 K HA 0.314 4.633 4.320 -0.000 0.000 0.252 293 K C -1.751 174.535 176.600 -0.522 0.000 1.000 293 K CA -1.205 54.863 56.287 -0.365 0.000 0.951 293 K CB 1.107 33.644 32.500 0.063 0.000 1.183 293 K HN 0.331 nan 8.250 nan 0.000 0.445 294 P HA -0.030 nan 4.420 nan 0.000 0.249 294 P C -0.929 176.023 177.300 -0.581 0.000 1.241 294 P CA 0.174 62.815 63.100 -0.766 0.000 0.781 294 P CB 0.150 31.363 31.700 -0.813 0.000 1.088 295 W N -0.874 120.390 121.300 -0.060 0.000 3.031 295 W HA 0.673 5.333 4.660 -0.000 0.000 0.337 295 W C -0.681 175.794 176.519 -0.073 0.000 1.187 295 W CA -1.772 55.522 57.345 -0.085 0.000 1.166 295 W CB 0.965 30.355 29.460 -0.118 0.000 1.437 295 W HN -0.224 nan 8.180 nan 0.000 0.551 296 A N 2.364 125.297 122.820 0.187 0.000 2.511 296 A HA 0.449 4.769 4.320 -0.000 0.000 0.242 296 A C -0.508 177.124 177.584 0.080 0.000 1.069 296 A CA 0.103 52.192 52.037 0.088 0.000 0.763 296 A CB 0.220 19.213 19.000 -0.013 0.000 1.001 296 A HN 0.644 nan 8.150 nan 0.000 0.498 297 L N 3.417 124.708 121.223 0.113 0.000 2.384 297 L HA 0.361 4.701 4.340 -0.000 0.000 0.261 297 L C 0.480 177.451 176.870 0.169 0.000 1.024 297 L CA -0.170 54.764 54.840 0.157 0.000 0.899 297 L CB 0.965 43.213 42.059 0.315 0.000 1.243 297 L HN 0.925 nan 8.230 nan 0.000 0.449 298 T N 1.376 115.963 114.554 0.055 0.000 2.598 298 T HA 0.684 5.034 4.350 -0.000 0.000 0.254 298 T C -0.931 173.816 174.700 0.077 0.000 0.889 298 T CA -0.310 61.819 62.100 0.049 0.000 1.091 298 T CB 1.172 69.927 68.868 -0.189 0.000 1.437 298 T HN 0.213 nan 8.240 nan 0.000 0.542 299 F N -0.277 119.543 119.950 -0.217 0.000 2.598 299 F HA 0.850 5.376 4.527 -0.000 0.000 0.327 299 F C -0.111 175.487 175.800 -0.337 0.000 1.057 299 F CA -1.207 56.515 58.000 -0.463 0.000 0.957 299 F CB 1.709 39.954 39.000 -1.259 0.000 1.278 299 F HN 0.370 nan 8.300 nan 0.000 0.484 300 S N 1.533 117.193 115.700 -0.066 0.000 2.488 300 S HA 0.408 4.878 4.470 -0.000 0.000 0.151 300 S C -1.930 172.902 174.600 0.385 0.000 1.401 300 S CA -0.405 57.840 58.200 0.074 0.000 1.221 300 S CB -0.590 62.636 63.200 0.043 0.000 1.407 300 S HN 0.513 nan 8.310 nan 0.000 0.406 301 Y N 1.024 121.510 120.300 0.311 0.000 2.334 301 Y HA 0.668 5.217 4.550 -0.000 0.000 0.328 301 Y C 1.240 177.232 175.900 0.153 0.000 1.130 301 Y CA -0.675 57.551 58.100 0.211 0.000 1.163 301 Y CB 1.148 39.714 38.460 0.177 0.000 1.207 301 Y HN 0.485 nan 8.280 nan 0.000 0.471 302 G N 1.967 110.922 108.800 0.258 0.000 2.543 302 G HA2 0.040 4.000 3.960 -0.000 0.000 0.221 302 G HA3 0.040 4.000 3.960 -0.000 0.000 0.221 302 G C 1.233 176.209 174.900 0.126 0.000 1.902 302 G CA -0.257 44.936 45.100 0.156 0.000 0.838 302 G HN 0.547 nan 8.290 nan 0.000 0.650 303 R N 0.602 121.148 120.500 0.078 0.000 2.152 303 R HA 0.044 4.384 4.340 -0.000 0.000 0.232 303 R C 2.721 179.044 176.300 0.038 0.000 1.117 303 R CA 0.895 57.030 56.100 0.059 0.000 0.981 303 R CB -0.265 30.053 30.300 0.030 0.000 0.870 303 R HN 0.342 nan 8.270 nan 0.000 0.451 304 A N 0.492 123.306 122.820 -0.011 0.000 2.125 304 A HA -0.099 4.220 4.320 -0.000 0.000 0.219 304 A C 1.853 179.470 177.584 0.054 0.000 1.156 304 A CA 1.131 53.111 52.037 -0.094 0.000 0.671 304 A CB -0.107 18.602 19.000 -0.486 0.000 0.794 304 A HN 0.238 nan 8.150 nan 0.000 0.459 305 L N -2.444 118.876 121.223 0.162 0.000 2.672 305 L HA 0.090 4.430 4.340 -0.000 0.000 0.236 305 L C 2.228 179.245 176.870 0.245 0.000 1.092 305 L CA 0.313 55.292 54.840 0.231 0.000 0.887 305 L CB 0.150 42.416 42.059 0.345 0.000 1.168 305 L HN 0.382 nan 8.230 nan 0.000 0.502 306 Q N -0.633 119.264 119.800 0.163 0.000 2.402 306 Q HA 0.181 4.521 4.340 -0.000 0.000 0.231 306 Q C 2.272 178.368 176.000 0.160 0.000 0.888 306 Q CA 0.611 56.509 55.803 0.159 0.000 0.938 306 Q CB 0.370 29.210 28.738 0.170 0.000 1.086 306 Q HN 0.394 nan 8.270 nan 0.000 0.543 307 A N 1.438 124.324 122.820 0.111 0.000 1.873 307 A HA -0.328 3.991 4.320 -0.000 0.000 0.219 307 A C 2.236 179.876 177.584 0.093 0.000 1.269 307 A CA 2.508 54.594 52.037 0.081 0.000 0.671 307 A CB -1.056 17.971 19.000 0.045 0.000 0.842 307 A HN 0.299 nan 8.150 nan 0.000 0.460 308 S N -0.614 115.142 115.700 0.093 0.000 2.383 308 S HA 0.050 4.520 4.470 -0.000 0.000 0.227 308 S C 2.255 176.935 174.600 0.135 0.000 1.026 308 S CA 1.161 59.418 58.200 0.095 0.000 0.981 308 S CB -0.496 62.751 63.200 0.079 0.000 0.818 308 S HN 0.876 nan 8.310 nan 0.000 0.472 309 A N 1.197 124.120 122.820 0.171 0.000 1.933 309 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 309 A C 2.100 179.856 177.584 0.286 0.000 1.175 309 A CA 1.214 53.380 52.037 0.216 0.000 0.628 309 A CB -0.627 18.502 19.000 0.216 0.000 0.814 309 A HN 0.423 nan 8.150 nan 0.000 0.444 310 L N -0.326 121.058 121.223 0.269 0.000 2.056 310 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 310 L C 2.279 179.273 176.870 0.207 0.000 1.078 310 L CA 2.077 57.071 54.840 0.257 0.000 0.749 310 L CB -0.330 41.787 42.059 0.096 0.000 0.901 310 L HN 0.304 nan 8.230 nan 0.000 0.433 311 K N -0.796 119.683 120.400 0.130 0.000 2.057 311 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 311 K C 2.087 178.746 176.600 0.098 0.000 1.050 311 K CA 1.176 57.508 56.287 0.075 0.000 0.935 311 K CB -0.337 32.194 32.500 0.051 0.000 0.715 311 K HN 0.446 nan 8.250 nan 0.000 0.439 312 A N 1.041 123.949 122.820 0.146 0.000 1.902 312 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 312 A C 1.886 179.605 177.584 0.226 0.000 1.181 312 A CA 1.351 53.481 52.037 0.155 0.000 0.623 312 A CB -0.793 18.303 19.000 0.160 0.000 0.818 312 A HN 0.575 nan 8.150 nan 0.000 0.443 313 W N 0.112 121.464 121.300 0.087 0.000 2.352 313 W HA 0.092 4.752 4.660 -0.000 0.000 0.322 313 W C 1.683 178.246 176.519 0.073 0.000 1.208 313 W CA 2.281 59.696 57.345 0.117 0.000 1.286 313 W CB -0.870 28.691 29.460 0.169 0.000 1.167 313 W HN 0.805 nan 8.180 nan 0.000 0.469 314 G N -0.449 108.230 108.800 -0.202 0.000 2.166 314 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.260 314 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.260 314 G C 1.345 175.734 174.900 -0.851 0.000 0.986 314 G CA 1.327 46.166 45.100 -0.434 0.000 0.683 314 G HN 1.685 nan 8.290 nan 0.000 0.527 315 G N -1.491 106.146 108.800 -1.938 0.000 2.176 315 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.253 315 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.253 315 G C 0.205 174.694 174.900 -0.684 0.000 0.979 315 G CA 1.051 45.154 45.100 -1.662 0.000 0.641 315 G HN 1.045 nan 8.290 nan 0.000 0.530 316 K N 0.585 120.716 120.400 -0.449 0.000 2.240 316 K HA 0.410 4.730 4.320 -0.000 0.000 0.271 316 K C 1.279 178.000 176.600 0.201 0.000 1.018 316 K CA -0.669 55.569 56.287 -0.082 0.000 0.874 316 K CB 1.141 33.608 32.500 -0.056 0.000 1.098 316 K HN 0.107 nan 8.250 nan 0.000 0.458 317 K N 1.877 122.347 120.400 0.117 0.000 2.209 317 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 317 K C 1.365 178.141 176.600 0.293 0.000 1.048 317 K CA 1.196 57.636 56.287 0.254 0.000 0.940 317 K CB 0.222 32.732 32.500 0.017 0.000 0.729 317 K HN 0.619 nan 8.250 nan 0.000 0.451 318 E N 0.813 121.117 120.200 0.173 0.000 2.516 318 E HA -0.140 4.210 4.350 -0.000 0.000 0.199 318 E C 0.415 177.113 176.600 0.163 0.000 1.069 318 E CA 0.843 57.329 56.400 0.143 0.000 0.876 318 E CB -0.414 29.337 29.700 0.084 0.000 0.843 318 E HN 0.422 nan 8.360 nan 0.000 0.530 319 N N 0.303 119.141 118.700 0.231 0.000 2.230 319 N HA 0.062 4.802 4.740 -0.000 0.000 0.202 319 N C 1.426 177.104 175.510 0.279 0.000 1.119 319 N CA -0.256 52.935 53.050 0.235 0.000 0.851 319 N CB 0.185 38.820 38.487 0.247 0.000 0.990 319 N HN -0.026 nan 8.380 nan 0.000 0.497 320 L N 1.722 123.123 121.223 0.297 0.000 2.010 320 L HA -0.258 4.082 4.340 -0.000 0.000 0.219 320 L C 2.030 178.972 176.870 0.120 0.000 1.077 320 L CA 1.956 56.921 54.840 0.208 0.000 0.773 320 L CB -0.225 41.941 42.059 0.179 0.000 0.892 320 L HN -0.102 nan 8.230 nan 0.000 0.436 321 K N -0.404 120.062 120.400 0.109 0.000 2.026 321 K HA -0.040 4.280 4.320 -0.000 0.000 0.208 321 K C 2.095 178.746 176.600 0.086 0.000 1.048 321 K CA 1.592 57.927 56.287 0.079 0.000 0.929 321 K CB -0.895 31.647 32.500 0.069 0.000 0.713 321 K HN 0.512 nan 8.250 nan 0.000 0.439 322 A N 0.556 123.438 122.820 0.104 0.000 1.877 322 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 322 A C 2.346 180.002 177.584 0.120 0.000 1.186 322 A CA 2.219 54.317 52.037 0.102 0.000 0.620 322 A CB -1.044 18.019 19.000 0.105 0.000 0.822 322 A HN 0.318 nan 8.150 nan 0.000 0.443 323 A N -0.751 122.163 122.820 0.157 0.000 1.902 323 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 323 A C 2.124 179.792 177.584 0.140 0.000 1.181 323 A CA 1.678 53.823 52.037 0.179 0.000 0.623 323 A CB -0.599 18.552 19.000 0.251 0.000 0.818 323 A HN 0.670 nan 8.150 nan 0.000 0.443 324 Q N -1.191 118.669 119.800 0.101 0.000 2.119 324 Q HA -0.202 4.138 4.340 -0.000 0.000 0.201 324 Q C 2.026 178.091 176.000 0.108 0.000 0.972 324 Q CA 1.412 57.279 55.803 0.106 0.000 0.847 324 Q CB -0.141 28.629 28.738 0.054 0.000 0.903 324 Q HN 0.679 nan 8.270 nan 0.000 0.433 325 E N 0.926 121.173 120.200 0.079 0.000 2.153 325 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 325 E C 1.676 178.306 176.600 0.051 0.000 0.988 325 E CA 1.051 57.481 56.400 0.051 0.000 0.811 325 E CB 0.150 29.879 29.700 0.048 0.000 0.746 325 E HN 0.235 nan 8.360 nan 0.000 0.466 326 E N -0.640 119.613 120.200 0.088 0.000 2.046 326 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 326 E C 1.975 178.638 176.600 0.106 0.000 0.982 326 E CA 0.976 57.431 56.400 0.091 0.000 0.800 326 E CB -0.680 29.090 29.700 0.116 0.000 0.756 326 E HN 0.409 nan 8.360 nan 0.000 0.449 327 Y N 1.992 122.301 120.300 0.015 0.000 2.145 327 Y HA -0.203 4.347 4.550 -0.001 0.000 0.286 327 Y C 2.239 178.130 175.900 -0.014 0.000 1.145 327 Y CA 1.059 59.157 58.100 -0.003 0.000 1.148 327 Y CB -0.574 37.869 38.460 -0.028 0.000 0.981 327 Y HN -0.208 nan 8.280 nan 0.000 0.507 328 V N 1.076 120.843 119.914 -0.245 0.000 2.392 328 V HA -0.331 3.788 4.120 -0.000 0.000 0.249 328 V C 2.385 178.345 176.094 -0.224 0.000 1.059 328 V CA 2.367 64.470 62.300 -0.328 0.000 1.051 328 V CB -0.640 31.099 31.823 -0.140 0.000 0.658 328 V HN 0.354 nan 8.190 nan 0.000 0.455 329 K N -0.486 119.846 120.400 -0.114 0.000 2.097 329 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 329 K C 2.407 178.946 176.600 -0.102 0.000 1.050 329 K CA 0.993 57.237 56.287 -0.071 0.000 0.938 329 K CB -0.160 32.331 32.500 -0.015 0.000 0.718 329 K HN 0.269 nan 8.250 nan 0.000 0.442 330 R N 0.274 120.704 120.500 -0.118 0.000 2.115 330 R HA 0.023 4.363 4.340 -0.000 0.000 0.226 330 R C 2.106 178.257 176.300 -0.249 0.000 1.100 330 R CA 1.093 57.106 56.100 -0.146 0.000 0.980 330 R CB -0.831 29.436 30.300 -0.055 0.000 0.875 330 R HN 0.199 nan 8.270 nan 0.000 0.445 331 A N 1.000 123.636 122.820 -0.307 0.000 1.930 331 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 331 A C 2.315 179.768 177.584 -0.217 0.000 1.175 331 A CA 0.972 52.821 52.037 -0.313 0.000 0.627 331 A CB -0.461 18.254 19.000 -0.475 0.000 0.815 331 A HN 0.180 nan 8.150 nan 0.000 0.443 332 L N -0.957 120.158 121.223 -0.179 0.000 2.056 332 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 332 L C 3.117 179.928 176.870 -0.098 0.000 1.078 332 L CA 0.961 55.740 54.840 -0.100 0.000 0.749 332 L CB -0.532 41.491 42.059 -0.061 0.000 0.901 332 L HN 0.435 nan 8.230 nan 0.000 0.433 333 A N 0.248 122.973 122.820 -0.158 0.000 1.877 333 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 333 A C 2.048 179.348 177.584 -0.473 0.000 1.186 333 A CA 1.859 53.722 52.037 -0.290 0.000 0.620 333 A CB -0.571 18.167 19.000 -0.437 0.000 0.822 333 A HN 0.436 nan 8.150 nan 0.000 0.443 334 N N -0.236 118.161 118.700 -0.506 0.000 2.270 334 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 334 N C 1.987 177.311 175.510 -0.311 0.000 1.016 334 N CA 1.308 53.970 53.050 -0.646 0.000 0.870 334 N CB -0.273 37.389 38.487 -1.375 0.000 0.979 334 N HN 0.488 nan 8.380 nan 0.000 0.431 335 S N 0.929 116.553 115.700 -0.127 0.000 2.368 335 S HA 0.041 4.510 4.470 -0.000 0.000 0.225 335 S C 1.982 176.616 174.600 0.057 0.000 1.030 335 S CA 0.600 58.852 58.200 0.086 0.000 0.999 335 S CB -0.082 63.150 63.200 0.054 0.000 0.844 335 S HN 0.217 nan 8.310 nan 0.000 0.459 336 L N 0.755 121.989 121.223 0.020 0.000 2.156 336 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 336 L C 2.860 179.784 176.870 0.090 0.000 1.095 336 L CA 0.941 55.826 54.840 0.074 0.000 0.770 336 L CB -0.602 41.541 42.059 0.141 0.000 0.914 336 L HN 0.402 nan 8.230 nan 0.000 0.439 337 A N 0.095 122.927 122.820 0.020 0.000 1.898 337 A HA -0.234 4.085 4.320 -0.000 0.000 0.216 337 A C 2.296 179.928 177.584 0.081 0.000 1.181 337 A CA 1.495 53.553 52.037 0.036 0.000 0.620 337 A CB -1.060 17.873 19.000 -0.112 0.000 0.819 337 A HN 0.684 nan 8.150 nan 0.000 0.442 338 C N -1.352 118.015 119.300 0.111 0.000 2.525 338 C HA 0.230 4.690 4.460 -0.000 0.000 0.279 338 C C 1.541 176.594 174.990 0.106 0.000 1.437 338 C CA 0.433 59.539 59.018 0.146 0.000 1.704 338 C CB -1.715 26.145 27.740 0.200 0.000 1.672 338 C HN 0.612 nan 8.230 nan 0.000 0.582 339 Q N 0.167 120.021 119.800 0.089 0.000 2.164 339 Q HA 0.262 4.602 4.340 -0.000 0.000 0.226 339 Q C 1.372 177.412 176.000 0.067 0.000 0.813 339 Q CA 0.420 56.265 55.803 0.070 0.000 0.978 339 Q CB 0.845 29.620 28.738 0.060 0.000 1.149 339 Q HN 0.731 nan 8.270 nan 0.000 0.489 340 G N 2.486 111.334 108.800 0.079 0.000 2.246 340 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.273 340 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.273 340 G C 0.272 175.212 174.900 0.066 0.000 1.055 340 G CA 0.588 45.731 45.100 0.073 0.000 0.851 340 G HN 0.266 nan 8.290 nan 0.000 0.500 341 K N -1.000 119.451 120.400 0.085 0.000 2.592 341 K HA 0.232 4.552 4.320 -0.000 0.000 0.203 341 K C -0.151 176.507 176.600 0.096 0.000 1.070 341 K CA -0.575 55.752 56.287 0.067 0.000 1.062 341 K CB 0.944 33.476 32.500 0.053 0.000 0.814 341 K HN 0.380 nan 8.250 nan 0.000 0.502 342 Y N 1.953 122.244 120.300 -0.015 0.000 2.361 342 Y HA 0.281 4.830 4.550 -0.001 0.000 0.332 342 Y C -0.285 175.595 175.900 -0.033 0.000 1.101 342 Y CA -0.463 57.621 58.100 -0.027 0.000 1.137 342 Y CB 1.312 39.751 38.460 -0.036 0.000 1.207 342 Y HN 0.018 nan 8.280 nan 0.000 0.463 343 T N 4.199 118.155 114.554 -0.996 0.000 2.881 343 T HA 0.327 4.677 4.350 -0.000 0.000 0.291 343 T C -2.174 171.890 174.700 -1.060 0.000 0.990 343 T CA -2.033 59.619 62.100 -0.747 0.000 0.976 343 T CB 1.710 70.363 68.868 -0.358 0.000 0.970 343 T HN 0.433 nan 8.240 nan 0.000 0.438 344 P HA -0.212 nan 4.420 nan 0.000 0.228 344 P C 0.492 177.690 177.300 -0.169 0.000 1.153 344 P CA 1.576 64.512 63.100 -0.273 0.000 0.897 344 P CB 0.220 31.849 31.700 -0.118 0.000 0.782 359 S N 3.524 119.162 115.700 -0.104 0.000 2.478 359 S HA 0.500 4.970 4.470 -0.000 0.000 0.312 359 S C -0.817 173.593 174.600 -0.316 0.000 1.094 359 S CA -0.800 57.303 58.200 -0.162 0.000 1.081 359 S CB 2.006 65.132 63.200 -0.123 0.000 1.007 359 S HN 0.594 nan 8.310 nan 0.000 0.475 360 N N 1.367 119.937 118.700 -0.217 0.000 2.434 360 N HA 0.197 4.936 4.740 -0.000 0.000 0.272 360 N C -0.109 175.335 175.510 -0.109 0.000 1.040 360 N CA -0.160 52.794 53.050 -0.160 0.000 0.956 360 N CB 0.672 39.191 38.487 0.052 0.000 1.108 360 N HN 0.782 nan 8.380 nan 0.000 0.481 361 H N 1.484 120.639 119.070 0.142 0.000 2.533 361 H HA 0.200 4.756 4.556 -0.000 0.000 0.271 361 H C 1.224 176.636 175.328 0.140 0.000 1.000 361 H CA 0.154 56.280 56.048 0.131 0.000 1.149 361 H CB 0.579 30.390 29.762 0.081 0.000 1.375 361 H HN 0.625 nan 8.280 nan 0.000 0.582 362 A N -0.008 122.959 122.820 0.245 0.000 2.235 362 A HA 0.061 4.381 4.320 -0.000 0.000 0.208 362 A C -0.252 177.286 177.584 -0.076 0.000 1.172 362 A CA 0.386 52.474 52.037 0.085 0.000 0.786 362 A CB -0.277 18.739 19.000 0.027 0.000 0.804 362 A HN 0.231 nan 8.150 nan 0.000 0.479 363 Y N 0.000 120.349 120.300 0.081 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.147 58.100 0.077 0.000 1.940 363 Y CB 0.000 38.496 38.460 0.061 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758