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 2ki5_1_B DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGXX XDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGXXXXXPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSXX XXXXXXXXXX XXAGPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGEA 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.339 176.300 0.066 0.000 1.140 46 M CA 0.000 55.373 55.300 0.122 0.000 0.988 46 M CB 0.000 32.736 32.600 0.226 0.000 1.302 47 P HA 0.711 nan 4.420 nan 0.000 0.282 47 P C -0.245 177.023 177.300 -0.054 0.000 1.249 47 P CA 0.173 63.264 63.100 -0.014 0.000 0.806 47 P CB 1.078 32.776 31.700 -0.003 0.000 0.984 48 T N -0.371 114.123 114.554 -0.100 0.000 2.936 48 T HA 0.651 5.001 4.350 0.000 0.000 0.282 48 T C -0.382 174.282 174.700 -0.061 0.000 1.003 48 T CA -0.799 61.222 62.100 -0.131 0.000 1.005 48 T CB 1.314 70.070 68.868 -0.186 0.000 1.097 48 T HN 0.371 nan 8.240 nan 0.000 0.532 49 L N 0.508 121.710 121.223 -0.036 0.000 2.409 49 L HA 0.739 5.079 4.340 0.000 0.000 0.262 49 L C -1.771 175.103 176.870 0.006 0.000 0.992 49 L CA -1.108 53.727 54.840 -0.008 0.000 0.817 49 L CB 2.121 44.195 42.059 0.025 0.000 1.350 49 L HN 0.838 nan 8.230 nan 0.000 0.411 50 L N 4.656 125.879 121.223 0.001 0.000 2.404 50 L HA 0.594 4.934 4.340 0.000 0.000 0.272 50 L C -1.117 175.767 176.870 0.024 0.000 0.980 50 L CA -0.479 54.370 54.840 0.014 0.000 0.836 50 L CB 1.438 43.485 42.059 -0.020 0.000 1.238 50 L HN 0.792 nan 8.230 nan 0.000 0.408 51 R N 3.579 124.134 120.500 0.093 0.000 2.460 51 R HA 0.754 5.094 4.340 0.000 0.000 0.303 51 R C -1.276 175.095 176.300 0.118 0.000 0.968 51 R CA -0.667 55.504 56.100 0.118 0.000 0.889 51 R CB 2.519 32.982 30.300 0.272 0.000 1.123 51 R HN 0.387 nan 8.270 nan 0.000 0.455 52 V N 3.888 123.826 119.914 0.040 0.000 2.612 52 V HA 0.296 4.416 4.120 0.000 0.000 0.301 52 V C -1.434 174.713 176.094 0.089 0.000 1.059 52 V CA -0.933 61.428 62.300 0.102 0.000 0.886 52 V CB 1.605 33.454 31.823 0.043 0.000 1.007 52 V HN 0.634 nan 8.190 nan 0.000 0.426 53 Y N 4.688 125.153 120.300 0.274 0.000 2.342 53 Y HA 0.624 5.174 4.550 0.000 0.000 0.338 53 Y C -0.022 175.996 175.900 0.196 0.000 0.965 53 Y CA -0.845 57.408 58.100 0.255 0.000 1.159 53 Y CB 1.464 40.036 38.460 0.187 0.000 1.157 53 Y HN 0.464 nan 8.280 nan 0.000 0.486 54 I N 4.320 125.068 120.570 0.297 0.000 2.301 54 I HA 0.187 4.358 4.170 0.000 0.000 0.292 54 I C 0.023 176.265 176.117 0.209 0.000 1.046 54 I CA 0.168 61.610 61.300 0.237 0.000 1.282 54 I CB 0.150 38.281 38.000 0.217 0.000 1.409 54 I HN 0.615 nan 8.210 nan 0.000 0.484 55 D N 3.617 124.111 120.400 0.157 0.000 2.585 55 D HA 0.846 5.486 4.640 0.000 0.000 0.254 55 D C -0.201 175.988 176.300 -0.185 0.000 1.067 55 D CA -0.083 53.955 54.000 0.065 0.000 1.090 55 D CB 2.624 43.517 40.800 0.156 0.000 1.408 55 D HN 0.608 nan 8.370 nan 0.000 0.554 56 G N 0.190 108.617 108.800 -0.622 0.000 2.347 56 G HA2 0.053 4.013 3.960 0.000 0.000 0.341 56 G HA3 0.053 4.013 3.960 0.000 0.000 0.341 56 G C -3.049 171.386 174.900 -0.774 0.000 1.287 56 G CA -1.025 43.372 45.100 -1.172 0.000 0.984 56 G HN 0.333 nan 8.290 nan 0.000 0.526 57 P HA 0.293 nan 4.420 nan 0.000 0.267 57 P C 0.035 177.381 177.300 0.076 0.000 1.200 57 P CA 0.151 63.253 63.100 0.003 0.000 0.772 57 P CB 0.031 31.799 31.700 0.114 0.000 0.855 58 H N -0.183 119.048 119.070 0.267 0.000 2.690 58 H HA 0.457 5.013 4.556 0.000 0.000 0.365 58 H C 1.209 176.676 175.328 0.231 0.000 1.142 58 H CA -0.191 55.992 56.048 0.224 0.000 1.417 58 H CB -0.207 29.715 29.762 0.267 0.000 1.446 58 H HN 0.753 nan 8.280 nan 0.000 0.599 59 G N 1.709 110.615 108.800 0.177 0.000 2.132 59 G HA2 -0.270 3.690 3.960 0.000 0.000 0.228 59 G HA3 -0.270 3.690 3.960 0.000 0.000 0.228 59 G C 0.510 175.390 174.900 -0.033 0.000 1.000 59 G CA 0.383 45.559 45.100 0.126 0.000 0.693 59 G HN 0.637 nan 8.290 nan 0.000 0.515 60 M N -0.550 118.917 119.600 -0.223 0.000 2.421 60 M HA 0.348 4.828 4.480 0.000 0.000 0.258 60 M C 1.756 177.815 176.300 -0.402 0.000 1.122 60 M CA 1.192 56.205 55.300 -0.478 0.000 1.078 60 M CB 0.734 32.854 32.600 -0.801 0.000 1.380 60 M HN 1.224 nan 8.290 nan 0.000 0.499 61 G N 1.430 110.081 108.800 -0.248 0.000 2.145 61 G HA2 -0.184 3.776 3.960 0.000 0.000 0.176 61 G HA3 -0.184 3.776 3.960 0.000 0.000 0.176 61 G C 0.564 175.473 174.900 0.015 0.000 1.013 61 G CA 0.070 45.140 45.100 -0.050 0.000 0.689 61 G HN 0.382 nan 8.290 nan 0.000 0.506 62 K N -0.084 120.246 120.400 -0.117 0.000 2.025 62 K HA -0.067 4.253 4.320 0.000 0.000 0.207 62 K C 2.880 179.563 176.600 0.140 0.000 1.049 62 K CA 1.961 58.278 56.287 0.051 0.000 0.933 62 K CB -0.323 32.176 32.500 -0.002 0.000 0.714 62 K HN 0.563 nan 8.250 nan 0.000 0.438 63 T N -0.957 113.678 114.554 0.134 0.000 2.821 63 T HA -0.112 4.239 4.350 0.000 0.000 0.267 63 T C 2.095 176.845 174.700 0.082 0.000 1.046 63 T CA 1.711 63.918 62.100 0.179 0.000 1.139 63 T CB -0.645 68.349 68.868 0.210 0.000 0.871 63 T HN 0.026 nan 8.240 nan 0.000 0.454 64 T N 2.764 117.359 114.554 0.067 0.000 2.643 64 T HA -0.122 4.228 4.350 0.000 0.000 0.264 64 T C 2.439 177.132 174.700 -0.012 0.000 1.045 64 T CA 2.351 64.467 62.100 0.027 0.000 1.155 64 T CB -1.107 67.788 68.868 0.046 0.000 0.863 64 T HN 0.808 nan 8.240 nan 0.000 0.420 65 T N 1.229 115.807 114.554 0.040 0.000 2.881 65 T HA -0.145 4.205 4.350 0.000 0.000 0.270 65 T C 2.208 176.871 174.700 -0.062 0.000 1.068 65 T CA 1.748 63.853 62.100 0.008 0.000 1.131 65 T CB -1.057 67.847 68.868 0.059 0.000 0.871 65 T HN 0.606 nan 8.240 nan 0.000 0.479 66 T N 0.444 114.944 114.554 -0.090 0.000 2.812 66 T HA -0.106 4.244 4.350 0.000 0.000 0.264 66 T C 2.100 176.534 174.700 -0.442 0.000 1.042 66 T CA 0.873 62.845 62.100 -0.214 0.000 1.140 66 T CB -0.535 68.239 68.868 -0.158 0.000 0.870 66 T HN 0.448 nan 8.240 nan 0.000 0.445 67 Q N 0.851 120.329 119.800 -0.537 0.000 2.050 67 Q HA 0.027 4.367 4.340 0.000 0.000 0.202 67 Q C 2.552 178.404 176.000 -0.247 0.000 0.980 67 Q CA 1.369 56.878 55.803 -0.490 0.000 0.840 67 Q CB -0.509 28.049 28.738 -0.300 0.000 0.898 67 Q HN 0.512 nan 8.270 nan 0.000 0.424 68 L N 0.251 121.375 121.223 -0.165 0.000 2.042 68 L HA -0.243 4.097 4.340 0.000 0.000 0.210 68 L C 2.428 179.230 176.870 -0.113 0.000 1.076 68 L CA 0.708 55.484 54.840 -0.107 0.000 0.749 68 L CB -0.448 41.567 42.059 -0.073 0.000 0.893 68 L HN 0.230 nan 8.230 nan 0.000 0.432 69 L N -0.600 120.543 121.223 -0.132 0.000 2.042 69 L HA -0.201 4.139 4.340 0.000 0.000 0.210 69 L C 2.308 179.109 176.870 -0.116 0.000 1.076 69 L CA 1.541 56.312 54.840 -0.116 0.000 0.749 69 L CB -0.344 41.645 42.059 -0.115 0.000 0.893 69 L HN -0.033 nan 8.230 nan 0.000 0.432 70 V N -0.775 119.049 119.914 -0.151 0.000 2.809 70 V HA -0.141 3.980 4.120 0.000 0.000 0.256 70 V C 2.506 178.548 176.094 -0.086 0.000 1.080 70 V CA 1.121 63.350 62.300 -0.118 0.000 1.102 70 V CB -0.997 30.746 31.823 -0.134 0.000 0.705 70 V HN 0.519 nan 8.190 nan 0.000 0.475 71 A N -0.411 122.356 122.820 -0.089 0.000 2.119 71 A HA 0.049 4.369 4.320 0.000 0.000 0.217 71 A C 1.003 178.556 177.584 -0.052 0.000 1.153 71 A CA 0.609 52.608 52.037 -0.062 0.000 0.692 71 A CB -0.341 18.623 19.000 -0.060 0.000 0.799 71 A HN 0.403 nan 8.150 nan 0.000 0.458 72 L N 0.067 121.256 121.223 -0.057 0.000 2.410 72 L HA 0.537 4.877 4.340 0.000 0.000 0.273 72 L C 0.745 177.588 176.870 -0.045 0.000 1.144 72 L CA 1.043 55.853 54.840 -0.049 0.000 0.863 72 L CB 0.493 42.520 42.059 -0.054 0.000 1.140 72 L HN 0.339 nan 8.230 nan 0.000 0.463 78 I N 0.405 120.939 120.570 -0.060 0.000 2.627 78 I HA 0.562 4.732 4.170 0.000 0.000 0.288 78 I C -1.841 174.235 176.117 -0.067 0.000 1.202 78 I CA -0.672 60.585 61.300 -0.072 0.000 1.050 78 I CB 1.650 39.608 38.000 -0.069 0.000 1.264 78 I HN 0.004 nan 8.210 nan 0.000 0.429 79 V N 6.934 126.794 119.914 -0.091 0.000 2.715 79 V HA 0.437 4.557 4.120 0.000 0.000 0.310 79 V C -1.101 174.952 176.094 -0.068 0.000 1.054 79 V CA -0.729 61.526 62.300 -0.075 0.000 0.928 79 V CB 1.913 33.671 31.823 -0.108 0.000 1.007 79 V HN 0.601 nan 8.190 nan 0.000 0.437 80 Y N 3.036 123.231 120.300 -0.175 0.000 2.341 80 Y HA 0.666 5.216 4.550 0.000 0.000 0.337 80 Y C -0.411 175.364 175.900 -0.207 0.000 1.014 80 Y CA -1.382 56.608 58.100 -0.183 0.000 1.111 80 Y CB 1.795 40.197 38.460 -0.096 0.000 1.194 80 Y HN 0.351 nan 8.280 nan 0.000 0.462 81 V N 9.745 129.362 119.914 -0.495 0.000 2.277 81 V HA 0.316 4.436 4.120 0.000 0.000 0.269 81 V C -2.034 173.628 176.094 -0.720 0.000 1.036 81 V CA -1.717 60.202 62.300 -0.635 0.000 0.821 81 V CB 0.499 31.893 31.823 -0.715 0.000 1.052 81 V HN 0.689 nan 8.190 nan 0.000 0.462 82 P HA 0.100 nan 4.420 nan 0.000 0.275 82 P C -0.155 177.078 177.300 -0.112 0.000 1.266 82 P CA -0.445 62.267 63.100 -0.647 0.000 0.793 82 P CB 1.043 32.465 31.700 -0.463 0.000 1.074 83 E N 1.642 121.805 120.200 -0.062 0.000 2.351 83 E HA 0.043 4.394 4.350 0.000 0.000 0.266 83 E C -1.546 174.889 176.600 -0.275 0.000 1.031 83 E CA -1.775 54.592 56.400 -0.054 0.000 0.911 83 E CB 0.050 29.748 29.700 -0.005 0.000 0.986 83 E HN 0.236 nan 8.360 nan 0.000 0.446 84 P HA -0.038 nan 4.420 nan 0.000 0.225 84 P C 0.648 177.351 177.300 -0.994 0.000 1.768 84 P CA -0.127 62.606 63.100 -0.612 0.000 0.943 84 P CB 0.212 31.584 31.700 -0.547 0.000 1.936 85 M N 0.464 119.632 119.600 -0.721 0.000 2.202 85 M HA -0.094 4.386 4.480 0.000 0.000 0.262 85 M C 1.469 177.642 176.300 -0.212 0.000 1.063 85 M CA 1.766 56.803 55.300 -0.437 0.000 1.097 85 M CB -1.639 30.875 32.600 -0.144 0.000 1.382 85 M HN 0.088 nan 8.290 nan 0.000 0.413 86 T N -1.126 113.304 114.554 -0.206 0.000 2.867 86 T HA -0.173 4.177 4.350 0.000 0.000 0.268 86 T C 1.591 176.227 174.700 -0.107 0.000 1.057 86 T CA 1.018 63.044 62.100 -0.122 0.000 1.136 86 T CB -0.382 68.417 68.868 -0.115 0.000 0.874 86 T HN 0.372 nan 8.240 nan 0.000 0.466 87 Y N 0.417 120.567 120.300 -0.250 0.000 2.200 87 Y HA -0.115 4.435 4.550 0.000 0.000 0.290 87 Y C 1.904 177.833 175.900 0.049 0.000 1.137 87 Y CA 1.153 59.162 58.100 -0.152 0.000 1.163 87 Y CB -0.180 38.138 38.460 -0.237 0.000 0.988 87 Y HN 0.205 nan 8.280 nan 0.000 0.518 88 W N 0.382 121.688 121.300 0.012 0.000 2.402 88 W HA -0.032 4.628 4.660 0.000 0.000 0.286 88 W C 2.110 178.581 176.519 -0.080 0.000 1.221 88 W CA 0.762 58.088 57.345 -0.031 0.000 1.257 88 W CB -0.760 28.702 29.460 0.002 0.000 1.120 88 W HN 0.086 nan 8.180 nan 0.000 0.551 89 R N -0.828 119.753 120.500 0.135 0.000 2.189 89 R HA 0.107 4.447 4.340 0.000 0.000 0.203 89 R C 1.516 177.805 176.300 -0.018 0.000 1.012 89 R CA 0.873 57.006 56.100 0.054 0.000 1.015 89 R CB -0.017 30.309 30.300 0.044 0.000 0.938 89 R HN 0.148 nan 8.270 nan 0.000 0.472 90 V N -0.212 119.660 119.914 -0.070 0.000 3.279 90 V HA 0.014 4.135 4.120 0.000 0.000 0.213 90 V C 2.014 178.000 176.094 -0.181 0.000 1.335 90 V CA 0.061 62.299 62.300 -0.103 0.000 1.317 90 V CB -0.244 31.532 31.823 -0.078 0.000 1.209 90 V HN -0.013 nan 8.190 nan 0.000 0.525 91 L N 1.160 122.230 121.223 -0.254 0.000 2.083 91 L HA -0.026 4.314 4.340 0.000 0.000 0.209 91 L C 2.381 178.904 176.870 -0.578 0.000 1.083 91 L CA 2.159 56.794 54.840 -0.341 0.000 0.752 91 L CB -0.863 41.048 42.059 -0.247 0.000 0.899 91 L HN 0.547 nan 8.230 nan 0.000 0.433 92 G N -1.177 107.018 108.800 -1.010 0.000 2.545 92 G HA2 0.446 4.407 3.960 0.000 0.000 0.212 92 G HA3 0.446 4.407 3.960 0.000 0.000 0.212 92 G C 0.397 175.100 174.900 -0.329 0.000 1.144 92 G CA 0.727 45.275 45.100 -0.919 0.000 0.813 92 G HN 0.462 nan 8.290 nan 0.000 0.531 93 A N -1.034 121.639 122.820 -0.245 0.000 2.511 93 A HA 0.672 4.992 4.320 0.000 0.000 0.293 93 A C -0.891 176.642 177.584 -0.085 0.000 1.098 93 A CA 0.024 51.993 52.037 -0.113 0.000 0.643 93 A CB 0.455 19.418 19.000 -0.062 0.000 1.302 93 A HN 0.588 nan 8.150 nan 0.000 0.446 94 S N 0.996 116.667 115.700 -0.048 0.000 2.438 94 S HA 0.477 4.947 4.470 0.000 0.000 0.293 94 S C -0.360 174.234 174.600 -0.010 0.000 1.141 94 S CA 0.003 58.185 58.200 -0.030 0.000 1.080 94 S CB -0.089 63.096 63.200 -0.025 0.000 0.978 94 S HN 0.792 nan 8.310 nan 0.000 0.479 95 E N 3.179 123.381 120.200 0.005 0.000 2.202 95 E HA -0.167 4.183 4.350 0.000 0.000 0.169 95 E C 0.745 177.359 176.600 0.023 0.000 1.536 95 E CA 0.942 57.356 56.400 0.024 0.000 0.664 95 E CB -2.427 27.283 29.700 0.015 0.000 1.064 95 E HN 0.761 nan 8.360 nan 0.000 0.327 96 T N 0.272 114.842 114.554 0.027 0.000 2.746 96 T HA -0.084 4.266 4.350 0.000 0.000 0.267 96 T C 2.058 176.740 174.700 -0.031 0.000 1.039 96 T CA 1.283 63.373 62.100 -0.017 0.000 1.142 96 T CB -0.005 68.834 68.868 -0.048 0.000 0.866 96 T HN 0.392 nan 8.240 nan 0.000 0.444 97 I N 1.424 121.992 120.570 -0.004 0.000 2.264 97 I HA -0.202 3.969 4.170 0.000 0.000 0.248 97 I C 2.904 179.099 176.117 0.130 0.000 1.111 97 I CA 1.119 62.441 61.300 0.036 0.000 1.382 97 I CB -0.477 37.555 38.000 0.054 0.000 1.060 97 I HN 0.207 nan 8.210 nan 0.000 0.418 98 A N 0.856 123.720 122.820 0.072 0.000 1.930 98 A HA -0.241 4.079 4.320 0.000 0.000 0.217 98 A C 2.084 179.712 177.584 0.073 0.000 1.175 98 A CA 2.077 54.155 52.037 0.068 0.000 0.627 98 A CB -0.724 18.293 19.000 0.029 0.000 0.815 98 A HN 0.463 nan 8.150 nan 0.000 0.443 99 N N 0.517 119.240 118.700 0.039 0.000 2.058 99 N HA -0.133 4.607 4.740 0.000 0.000 0.191 99 N C 1.520 177.039 175.510 0.016 0.000 1.037 99 N CA 2.020 55.083 53.050 0.021 0.000 0.848 99 N CB -0.454 38.032 38.487 -0.000 0.000 1.021 99 N HN 0.501 nan 8.380 nan 0.000 0.422 100 I N -0.458 120.104 120.570 -0.013 0.000 2.118 100 I HA -0.350 3.820 4.170 0.000 0.000 0.241 100 I C 1.701 177.751 176.117 -0.111 0.000 1.070 100 I CA 1.442 62.685 61.300 -0.094 0.000 1.327 100 I CB -0.419 37.466 38.000 -0.192 0.000 1.034 100 I HN 0.203 nan 8.210 nan 0.000 0.405 101 Y N 0.579 120.862 120.300 -0.028 0.000 2.242 101 Y HA -0.214 4.336 4.550 0.000 0.000 0.291 101 Y C 2.843 178.763 175.900 0.034 0.000 1.137 101 Y CA 1.711 59.811 58.100 -0.000 0.000 1.181 101 Y CB -0.847 37.601 38.460 -0.021 0.000 0.989 101 Y HN 0.132 nan 8.280 nan 0.000 0.527 102 T N -1.129 113.515 114.554 0.149 0.000 2.777 102 T HA -0.164 4.186 4.350 0.000 0.000 0.266 102 T C 1.926 176.701 174.700 0.125 0.000 1.040 102 T CA 1.886 64.055 62.100 0.114 0.000 1.141 102 T CB -0.537 68.370 68.868 0.065 0.000 0.868 102 T HN 0.338 nan 8.240 nan 0.000 0.444 103 T N 1.763 116.358 114.554 0.068 0.000 2.652 103 T HA -0.169 4.181 4.350 0.000 0.000 0.267 103 T C 2.113 176.835 174.700 0.036 0.000 1.039 103 T CA 1.600 63.724 62.100 0.040 0.000 1.153 103 T CB -0.405 68.468 68.868 0.009 0.000 0.863 103 T HN 0.294 nan 8.240 nan 0.000 0.428 104 Q N 0.259 120.067 119.800 0.013 0.000 2.181 104 Q HA -0.175 4.166 4.340 0.000 0.000 0.205 104 Q C 1.883 177.908 176.000 0.041 0.000 0.980 104 Q CA 1.938 57.740 55.803 -0.001 0.000 0.862 104 Q CB -0.429 28.278 28.738 -0.051 0.000 0.905 104 Q HN 0.760 nan 8.270 nan 0.000 0.429 105 H N -0.507 118.571 119.070 0.013 0.000 2.326 105 H HA 0.013 4.569 4.556 0.000 0.000 0.301 105 H C 1.660 176.997 175.328 0.016 0.000 1.081 105 H CA 1.757 57.821 56.048 0.027 0.000 1.334 105 H CB 0.209 29.999 29.762 0.048 0.000 1.385 105 H HN 0.083 nan 8.280 nan 0.000 0.504 106 R N 0.547 121.090 120.500 0.070 0.000 2.073 106 R HA -0.120 4.220 4.340 0.000 0.000 0.234 106 R C 2.541 178.813 176.300 -0.047 0.000 1.134 106 R CA 1.075 57.182 56.100 0.012 0.000 0.952 106 R CB -1.219 29.110 30.300 0.048 0.000 0.850 106 R HN 0.413 nan 8.270 nan 0.000 0.433 107 L N 1.417 122.621 121.223 -0.031 0.000 1.970 107 L HA -0.239 4.101 4.340 0.000 0.000 0.212 107 L C 1.438 178.266 176.870 -0.069 0.000 1.071 107 L CA 2.078 56.895 54.840 -0.038 0.000 0.751 107 L CB -0.606 41.439 42.059 -0.024 0.000 0.889 107 L HN 0.128 nan 8.230 nan 0.000 0.432 108 D N -0.425 119.917 120.400 -0.097 0.000 2.133 108 D HA -0.262 4.378 4.640 0.000 0.000 0.195 108 D C 2.185 178.396 176.300 -0.148 0.000 0.997 108 D CA 1.263 55.191 54.000 -0.120 0.000 0.840 108 D CB -0.074 40.645 40.800 -0.134 0.000 0.947 108 D HN 0.335 nan 8.370 nan 0.000 0.452 109 Q N -0.815 118.857 119.800 -0.213 0.000 2.435 109 Q HA 0.162 4.502 4.340 0.000 0.000 0.207 109 Q C 0.983 176.931 176.000 -0.087 0.000 0.956 109 Q CA 0.875 56.575 55.803 -0.171 0.000 0.917 109 Q CB 0.212 28.822 28.738 -0.214 0.000 0.997 109 Q HN 0.341 nan 8.270 nan 0.000 0.497 110 G N 0.061 108.818 108.800 -0.070 0.000 2.149 110 G HA2 -0.291 3.669 3.960 0.000 0.000 0.235 110 G HA3 -0.291 3.669 3.960 0.000 0.000 0.235 110 G C 0.346 175.229 174.900 -0.027 0.000 1.018 110 G CA 0.470 45.545 45.100 -0.041 0.000 0.728 110 G HN 0.485 nan 8.290 nan 0.000 0.508 111 E N -0.752 119.433 120.200 -0.025 0.000 2.340 111 E HA 0.266 4.616 4.350 0.000 0.000 0.194 111 E C 1.596 178.195 176.600 -0.002 0.000 0.996 111 E CA 0.960 57.355 56.400 -0.008 0.000 0.869 111 E CB 0.393 30.095 29.700 0.003 0.000 0.835 111 E HN 0.894 nan 8.360 nan 0.000 0.493 112 I N -2.245 118.322 120.570 -0.005 0.000 3.206 112 I HA 0.469 4.639 4.170 0.000 0.000 0.313 112 I C -0.076 176.039 176.117 -0.004 0.000 1.103 112 I CA -1.251 60.049 61.300 -0.001 0.000 0.985 112 I CB 2.022 40.025 38.000 0.005 0.000 1.240 112 I HN -0.213 nan 8.210 nan 0.000 0.464 113 S N 1.630 117.330 115.700 -0.001 0.000 2.713 113 S HA 0.676 5.146 4.470 0.000 0.000 0.283 113 S C 1.019 175.620 174.600 0.001 0.000 1.161 113 S CA -0.158 58.041 58.200 -0.001 0.000 0.999 113 S CB 1.591 64.792 63.200 0.001 0.000 1.039 113 S HN 1.004 nan 8.310 nan 0.000 0.548 114 A N 1.101 123.922 122.820 0.002 0.000 1.940 114 A HA 0.126 4.446 4.320 0.000 0.000 0.219 114 A C 2.126 179.717 177.584 0.011 0.000 1.176 114 A CA 1.799 53.840 52.037 0.006 0.000 0.631 114 A CB -1.807 17.198 19.000 0.009 0.000 0.814 114 A HN 1.169 nan 8.150 nan 0.000 0.446 115 G N -0.512 108.294 108.800 0.009 0.000 2.408 115 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 115 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 115 G C 1.162 176.068 174.900 0.009 0.000 1.150 115 G CA 1.167 46.272 45.100 0.009 0.000 0.776 115 G HN 0.448 nan 8.290 nan 0.000 0.542 116 D N 1.002 121.407 120.400 0.008 0.000 2.097 116 D HA -0.009 4.632 4.640 0.000 0.000 0.197 116 D C 2.865 179.171 176.300 0.011 0.000 0.984 116 D CA 1.263 55.268 54.000 0.008 0.000 0.826 116 D CB -0.486 40.318 40.800 0.007 0.000 0.973 116 D HN 0.267 nan 8.370 nan 0.000 0.460 117 A N 1.095 123.920 122.820 0.010 0.000 1.877 117 A HA -0.069 4.251 4.320 0.000 0.000 0.216 117 A C 2.313 179.907 177.584 0.017 0.000 1.186 117 A CA 2.389 54.432 52.037 0.011 0.000 0.620 117 A CB -0.807 18.197 19.000 0.006 0.000 0.822 117 A HN 0.235 nan 8.150 nan 0.000 0.443 118 A N -0.735 122.098 122.820 0.022 0.000 1.902 118 A HA -0.027 4.293 4.320 0.000 0.000 0.217 118 A C 2.252 179.855 177.584 0.031 0.000 1.181 118 A CA 1.799 53.855 52.037 0.032 0.000 0.623 118 A CB -0.970 18.048 19.000 0.030 0.000 0.818 118 A HN 0.396 nan 8.150 nan 0.000 0.443 119 V N -0.348 119.579 119.914 0.021 0.000 2.343 119 V HA -0.226 3.894 4.120 0.000 0.000 0.247 119 V C 2.594 178.704 176.094 0.027 0.000 1.051 119 V CA 2.080 64.392 62.300 0.020 0.000 1.036 119 V CB -0.435 31.396 31.823 0.013 0.000 0.654 119 V HN 0.405 nan 8.190 nan 0.000 0.451 120 V N -1.033 118.895 119.914 0.023 0.000 2.323 120 V HA -0.245 3.876 4.120 0.000 0.000 0.244 120 V C 2.458 178.565 176.094 0.023 0.000 1.041 120 V CA 1.675 63.986 62.300 0.019 0.000 1.025 120 V CB -0.603 31.227 31.823 0.012 0.000 0.656 120 V HN 0.384 nan 8.190 nan 0.000 0.451 121 M N 0.110 119.726 119.600 0.026 0.000 2.108 121 M HA -0.158 4.322 4.480 0.000 0.000 0.261 121 M C 2.304 178.651 176.300 0.079 0.000 1.066 121 M CA 2.061 57.380 55.300 0.031 0.000 1.107 121 M CB -1.580 31.043 32.600 0.038 0.000 1.356 121 M HN 0.424 nan 8.290 nan 0.000 0.406 122 T N 0.530 115.154 114.554 0.116 0.000 2.746 122 T HA -0.093 4.257 4.350 0.000 0.000 0.267 122 T C 2.061 176.888 174.700 0.212 0.000 1.039 122 T CA 1.860 64.088 62.100 0.212 0.000 1.142 122 T CB -0.199 68.739 68.868 0.117 0.000 0.866 122 T HN 0.372 nan 8.240 nan 0.000 0.444 123 S N 1.435 117.203 115.700 0.112 0.000 2.383 123 S HA 0.052 4.522 4.470 0.000 0.000 0.227 123 S C 2.594 177.230 174.600 0.060 0.000 1.026 123 S CA 0.805 59.059 58.200 0.090 0.000 0.981 123 S CB -0.510 62.722 63.200 0.053 0.000 0.818 123 S HN 0.581 nan 8.310 nan 0.000 0.472 124 A N 1.575 124.410 122.820 0.026 0.000 1.933 124 A HA -0.128 4.192 4.320 0.000 0.000 0.218 124 A C 2.142 179.681 177.584 -0.075 0.000 1.175 124 A CA 1.119 53.138 52.037 -0.031 0.000 0.628 124 A CB -0.455 18.513 19.000 -0.054 0.000 0.814 124 A HN 0.339 nan 8.150 nan 0.000 0.444 125 Q N -0.387 119.383 119.800 -0.048 0.000 2.167 125 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 125 Q C 2.074 177.966 176.000 -0.180 0.000 0.970 125 Q CA 0.819 56.527 55.803 -0.158 0.000 0.855 125 Q CB -0.399 28.217 28.738 -0.204 0.000 0.911 125 Q HN 0.655 nan 8.270 nan 0.000 0.438 126 I N 0.642 121.197 120.570 -0.025 0.000 2.315 126 I HA -0.202 3.968 4.170 0.000 0.000 0.248 126 I C 1.853 177.989 176.117 0.032 0.000 1.117 126 I CA 1.304 62.622 61.300 0.030 0.000 1.404 126 I CB -0.905 37.180 38.000 0.141 0.000 1.071 126 I HN 0.182 nan 8.210 nan 0.000 0.419 127 T N 0.925 115.508 114.554 0.049 0.000 2.737 127 T HA -0.121 4.230 4.350 0.000 0.000 0.265 127 T C 1.998 176.783 174.700 0.142 0.000 1.038 127 T CA 1.032 63.228 62.100 0.159 0.000 1.144 127 T CB -0.074 68.855 68.868 0.101 0.000 0.866 127 T HN 0.104 nan 8.240 nan 0.000 0.434 128 M N 1.183 120.713 119.600 -0.117 0.000 2.106 128 M HA -0.022 4.458 4.480 0.000 0.000 0.259 128 M C 2.620 178.810 176.300 -0.183 0.000 1.068 128 M CA 1.571 56.655 55.300 -0.359 0.000 1.100 128 M CB -1.601 30.667 32.600 -0.552 0.000 1.351 128 M HN 0.402 nan 8.290 nan 0.000 0.404 129 G N -1.234 107.468 108.800 -0.164 0.000 2.880 129 G HA2 -0.045 3.915 3.960 0.000 0.000 0.209 129 G HA3 -0.045 3.915 3.960 0.000 0.000 0.209 129 G C 1.526 176.336 174.900 -0.150 0.000 1.157 129 G CA -0.048 44.955 45.100 -0.162 0.000 0.779 129 G HN 0.245 nan 8.290 nan 0.000 0.539 130 M N 1.323 120.841 119.600 -0.137 0.000 2.082 130 M HA -0.056 4.424 4.480 0.000 0.000 0.258 130 M C -0.588 175.547 176.300 -0.276 0.000 1.069 130 M CA 1.669 56.857 55.300 -0.186 0.000 1.102 130 M CB -1.130 31.352 32.600 -0.197 0.000 1.336 130 M HN 0.044 nan 8.290 nan 0.000 0.404 131 P HA -0.144 nan 4.420 nan 0.000 0.218 131 P C 1.007 178.392 177.300 0.141 0.000 1.148 131 P CA 1.290 64.234 63.100 -0.261 0.000 0.822 131 P CB -0.347 31.140 31.700 -0.354 0.000 0.784 132 Y N -0.101 120.265 120.300 0.111 0.000 2.163 132 Y HA -0.040 4.510 4.550 0.000 0.000 0.288 132 Y C 2.578 178.478 175.900 -0.001 0.000 1.136 132 Y CA 0.382 58.523 58.100 0.068 0.000 1.147 132 Y CB -1.833 36.648 38.460 0.035 0.000 0.987 132 Y HN -0.099 nan 8.280 nan 0.000 0.509 133 A N 0.201 123.104 122.820 0.139 0.000 1.902 133 A HA -0.147 4.173 4.320 0.000 0.000 0.217 133 A C 2.370 179.987 177.584 0.054 0.000 1.181 133 A CA 2.471 54.545 52.037 0.063 0.000 0.623 133 A CB -1.309 17.715 19.000 0.040 0.000 0.818 133 A HN 0.277 nan 8.150 nan 0.000 0.443 134 V N -2.009 117.935 119.914 0.050 0.000 2.358 134 V HA -0.187 3.934 4.120 0.000 0.000 0.246 134 V C 2.375 178.528 176.094 0.100 0.000 1.047 134 V CA 2.406 64.740 62.300 0.057 0.000 1.035 134 V CB -2.001 29.841 31.823 0.031 0.000 0.658 134 V HN 0.447 nan 8.190 nan 0.000 0.452 135 T N 0.172 114.819 114.554 0.156 0.000 2.684 135 T HA -0.252 4.099 4.350 0.000 0.000 0.267 135 T C 1.844 176.624 174.700 0.132 0.000 1.036 135 T CA 2.028 64.241 62.100 0.189 0.000 1.148 135 T CB -0.545 68.465 68.868 0.236 0.000 0.863 135 T HN 0.674 nan 8.240 nan 0.000 0.436 136 D N 1.085 121.527 120.400 0.070 0.000 2.097 136 D HA -0.103 4.537 4.640 0.000 0.000 0.195 136 D C 2.358 178.688 176.300 0.050 0.000 0.989 136 D CA 1.413 55.427 54.000 0.023 0.000 0.827 136 D CB -0.146 40.620 40.800 -0.057 0.000 0.966 136 D HN 0.376 nan 8.370 nan 0.000 0.456 137 A N 0.422 123.271 122.820 0.048 0.000 1.902 137 A HA -0.105 4.215 4.320 0.000 0.000 0.217 137 A C 2.641 180.255 177.584 0.050 0.000 1.181 137 A CA 1.455 53.517 52.037 0.042 0.000 0.623 137 A CB -0.693 18.328 19.000 0.036 0.000 0.818 137 A HN 0.238 nan 8.150 nan 0.000 0.443 138 V N -0.522 119.437 119.914 0.076 0.000 2.379 138 V HA -0.170 3.950 4.120 0.000 0.000 0.245 138 V C 2.439 178.612 176.094 0.132 0.000 1.044 138 V CA 1.805 64.160 62.300 0.092 0.000 1.036 138 V CB -0.600 31.295 31.823 0.120 0.000 0.664 138 V HN 0.579 nan 8.190 nan 0.000 0.453 139 L N 0.878 122.204 121.223 0.171 0.000 2.217 139 L HA 0.097 4.437 4.340 0.000 0.000 0.211 139 L C 2.429 179.414 176.870 0.191 0.000 1.107 139 L CA 1.940 56.926 54.840 0.245 0.000 0.783 139 L CB -0.957 41.247 42.059 0.241 0.000 0.919 139 L HN 0.201 nan 8.230 nan 0.000 0.442 140 A N 1.094 123.979 122.820 0.108 0.000 1.903 140 A HA -0.171 4.149 4.320 0.000 0.000 0.219 140 A C -0.020 177.587 177.584 0.038 0.000 1.191 140 A CA 2.186 54.267 52.037 0.073 0.000 0.638 140 A CB -2.276 16.752 19.000 0.046 0.000 0.823 140 A HN 0.551 nan 8.150 nan 0.000 0.451 141 P HA -0.068 nan 4.420 nan 0.000 0.237 141 P C 0.415 177.658 177.300 -0.095 0.000 1.178 141 P CA 1.195 64.238 63.100 -0.095 0.000 0.766 141 P CB -0.305 31.293 31.700 -0.170 0.000 0.876 142 H N -0.877 118.230 119.070 0.062 0.000 2.497 142 H HA 0.129 4.685 4.556 0.000 0.000 0.282 142 H C 0.619 175.993 175.328 0.076 0.000 1.003 142 H CA -0.363 55.724 56.048 0.064 0.000 1.307 142 H CB -0.007 29.794 29.762 0.065 0.000 1.437 142 H HN 0.033 nan 8.280 nan 0.000 0.544 143 I N 1.636 122.326 120.570 0.201 0.000 2.533 143 I HA 0.080 4.250 4.170 0.000 0.000 0.284 143 I C 1.226 177.423 176.117 0.134 0.000 1.109 143 I CA 0.390 61.789 61.300 0.164 0.000 1.412 143 I CB 0.967 39.062 38.000 0.158 0.000 1.396 143 I HN 0.186 nan 8.210 nan 0.000 0.543 144 G N 4.058 112.944 108.800 0.144 0.000 2.782 144 G HA2 0.633 4.593 3.960 0.000 0.000 0.201 144 G HA3 0.633 4.593 3.960 0.000 0.000 0.201 144 G C 0.142 175.116 174.900 0.123 0.000 1.374 144 G CA -0.433 44.739 45.100 0.120 0.000 1.039 144 G HN 0.795 nan 8.290 nan 0.000 0.576 145 G N -1.064 107.791 108.800 0.092 0.000 2.634 145 G HA2 0.437 4.397 3.960 0.000 0.000 0.255 145 G HA3 0.437 4.397 3.960 0.000 0.000 0.255 145 G C -0.033 174.984 174.900 0.196 0.000 1.205 145 G CA -0.310 44.848 45.100 0.096 0.000 0.884 145 G HN 0.544 nan 8.290 nan 0.000 0.549 146 E N -0.908 119.392 120.200 0.168 0.000 2.408 146 E HA 0.329 4.679 4.350 0.000 0.000 0.259 146 E C 0.728 177.474 176.600 0.244 0.000 1.110 146 E CA 0.353 56.864 56.400 0.185 0.000 0.929 146 E CB 1.083 30.870 29.700 0.145 0.000 0.971 146 E HN 0.455 nan 8.360 nan 0.000 0.438 147 A N 1.245 124.163 122.820 0.163 0.000 2.498 147 A HA 0.434 4.754 4.320 0.000 0.000 0.238 147 A C 0.405 178.022 177.584 0.056 0.000 1.225 147 A CA 0.616 52.727 52.037 0.122 0.000 0.978 147 A CB 0.927 19.837 19.000 -0.150 0.000 1.142 147 A HN 0.605 nan 8.150 nan 0.000 0.552 155 P HA 0.490 nan 4.420 nan 0.000 0.268 155 P C 0.913 178.183 177.300 -0.049 0.000 1.205 155 P CA 0.618 63.686 63.100 -0.054 0.000 0.771 155 P CB 0.944 32.614 31.700 -0.050 0.000 0.858 156 A N 2.260 125.051 122.820 -0.049 0.000 2.119 156 A HA 0.164 4.484 4.320 0.000 0.000 0.216 156 A C 0.482 178.039 177.584 -0.044 0.000 1.152 156 A CA 0.948 52.961 52.037 -0.042 0.000 0.708 156 A CB -0.498 18.480 19.000 -0.036 0.000 0.805 156 A HN 0.500 nan 8.150 nan 0.000 0.460 157 L N -2.077 119.117 121.223 -0.049 0.000 2.591 157 L HA 0.504 4.844 4.340 0.000 0.000 0.257 157 L C -1.379 175.452 176.870 -0.064 0.000 0.935 157 L CA 0.119 54.924 54.840 -0.058 0.000 0.873 157 L CB 2.153 44.175 42.059 -0.062 0.000 1.397 157 L HN -0.084 nan 8.230 nan 0.000 0.414 158 T N 5.101 119.609 114.554 -0.078 0.000 2.812 158 T HA 0.597 4.948 4.350 0.000 0.000 0.282 158 T C -0.877 173.743 174.700 -0.134 0.000 0.990 158 T CA -0.302 61.745 62.100 -0.088 0.000 0.960 158 T CB 1.229 70.049 68.868 -0.079 0.000 0.948 158 T HN 0.489 nan 8.240 nan 0.000 0.438 159 L N 4.437 125.550 121.223 -0.183 0.000 2.298 159 L HA 0.540 4.880 4.340 0.000 0.000 0.284 159 L C -0.812 175.825 176.870 -0.388 0.000 1.013 159 L CA -0.937 53.684 54.840 -0.366 0.000 0.824 159 L CB 1.000 42.749 42.059 -0.516 0.000 1.221 159 L HN 0.466 nan 8.230 nan 0.000 0.418 160 I N 4.457 124.832 120.570 -0.325 0.000 2.328 160 I HA 0.289 4.460 4.170 0.000 0.000 0.287 160 I C -0.233 175.776 176.117 -0.180 0.000 1.012 160 I CA -0.187 61.026 61.300 -0.144 0.000 1.195 160 I CB 0.994 38.993 38.000 -0.002 0.000 1.350 160 I HN 0.313 nan 8.210 nan 0.000 0.464 161 F N 3.821 123.677 119.950 -0.157 0.000 2.397 161 F HA 0.260 4.787 4.527 0.000 0.000 0.331 161 F C 1.064 176.868 175.800 0.007 0.000 1.090 161 F CA -0.568 57.328 58.000 -0.174 0.000 1.065 161 F CB 0.986 39.795 39.000 -0.319 0.000 1.184 161 F HN 0.355 nan 8.300 nan 0.000 0.499 162 D N 4.443 124.955 120.400 0.185 0.000 2.468 162 D HA 0.285 4.925 4.640 0.000 0.000 0.218 162 D C -0.193 176.223 176.300 0.193 0.000 1.155 162 D CA 0.161 54.290 54.000 0.216 0.000 0.924 162 D CB 0.005 40.884 40.800 0.131 0.000 1.029 162 D HN 0.578 nan 8.370 nan 0.000 0.515 163 R N 1.195 121.808 120.500 0.188 0.000 1.324 163 R HA -0.162 4.178 4.340 0.000 0.000 0.434 163 R C -0.521 175.740 176.300 -0.064 0.000 1.325 163 R CA -0.109 56.022 56.100 0.053 0.000 1.172 163 R CB -0.597 29.690 30.300 -0.021 0.000 3.276 163 R HN 0.625 nan 8.270 nan 0.000 0.517 164 H N 2.155 121.102 119.070 -0.204 0.000 2.616 164 H HA 0.257 4.814 4.556 0.000 0.000 0.353 164 H C -1.872 173.211 175.328 -0.409 0.000 1.170 164 H CA -2.154 53.676 56.048 -0.363 0.000 1.212 164 H CB 2.102 31.593 29.762 -0.452 0.000 1.653 164 H HN 0.199 nan 8.280 nan 0.000 0.537 165 P HA -0.164 nan 4.420 nan 0.000 0.217 165 P C 1.626 178.949 177.300 0.038 0.000 1.148 165 P CA 1.824 64.800 63.100 -0.208 0.000 0.828 165 P CB -0.130 31.396 31.700 -0.289 0.000 0.783 166 I N -4.428 116.240 120.570 0.163 0.000 2.850 166 I HA -0.111 4.059 4.170 0.000 0.000 0.266 166 I C 1.873 178.054 176.117 0.107 0.000 1.257 166 I CA 1.250 62.626 61.300 0.127 0.000 1.465 166 I CB -0.843 37.214 38.000 0.096 0.000 1.091 166 I HN -0.185 nan 8.210 nan 0.000 0.467 167 A N 1.593 124.515 122.820 0.169 0.000 1.898 167 A HA 0.080 4.401 4.320 0.000 0.000 0.216 167 A C 2.529 180.306 177.584 0.322 0.000 1.181 167 A CA 1.768 53.981 52.037 0.293 0.000 0.620 167 A CB -0.756 18.478 19.000 0.389 0.000 0.819 167 A HN 0.591 nan 8.150 nan 0.000 0.442 168 A N -1.009 121.982 122.820 0.284 0.000 1.984 168 A HA 0.332 4.652 4.320 0.000 0.000 0.214 168 A C 1.818 179.352 177.584 -0.083 0.000 1.173 168 A CA 0.736 52.860 52.037 0.145 0.000 0.673 168 A CB -0.251 18.868 19.000 0.199 0.000 0.830 168 A HN 0.394 nan 8.150 nan 0.000 0.453 169 L N -0.984 120.220 121.223 -0.032 0.000 2.592 169 L HA 0.210 4.550 4.340 0.000 0.000 0.227 169 L C 1.507 178.387 176.870 0.017 0.000 1.127 169 L CA 0.183 54.979 54.840 -0.074 0.000 0.884 169 L CB 0.499 42.568 42.059 0.017 0.000 1.065 169 L HN 0.496 nan 8.230 nan 0.000 0.457 170 L N -3.227 118.004 121.223 0.015 0.000 1.918 170 L HA 0.090 4.431 4.340 0.000 0.000 0.150 170 L C 1.887 178.738 176.870 -0.030 0.000 1.315 170 L CA 0.867 55.720 54.840 0.023 0.000 1.085 170 L CB -0.387 41.667 42.059 -0.008 0.000 2.248 170 L HN -0.062 nan 8.230 nan 0.000 0.481 171 C N 0.140 119.361 119.300 -0.132 0.000 2.442 171 C HA -0.094 4.366 4.460 0.000 0.000 0.279 171 C C 2.478 177.296 174.990 -0.286 0.000 1.237 171 C CA 1.251 60.065 59.018 -0.340 0.000 1.722 171 C CB -1.250 26.049 27.740 -0.735 0.000 2.056 171 C HN 0.643 nan 8.230 nan 0.000 0.469 172 Y N 1.370 121.644 120.300 -0.043 0.000 2.224 172 Y HA -0.061 4.489 4.550 0.000 0.000 0.289 172 Y C -0.036 175.857 175.900 -0.012 0.000 1.146 172 Y CA 1.767 59.858 58.100 -0.015 0.000 1.182 172 Y CB -1.886 36.563 38.460 -0.018 0.000 0.983 172 Y HN 0.321 nan 8.280 nan 0.000 0.524 173 P HA -0.159 nan 4.420 nan 0.000 0.216 173 P C 1.425 178.826 177.300 0.169 0.000 1.153 173 P CA 2.211 65.405 63.100 0.157 0.000 0.848 173 P CB -0.102 31.727 31.700 0.216 0.000 0.787 174 A N -0.004 122.886 122.820 0.116 0.000 1.940 174 A HA -0.143 4.178 4.320 0.000 0.000 0.219 174 A C 2.272 179.895 177.584 0.066 0.000 1.176 174 A CA 2.123 54.234 52.037 0.123 0.000 0.631 174 A CB -1.570 17.451 19.000 0.035 0.000 0.814 174 A HN 0.198 nan 8.150 nan 0.000 0.446 175 A N -0.869 121.938 122.820 -0.023 0.000 1.929 175 A HA -0.064 4.257 4.320 0.000 0.000 0.216 175 A C 2.174 179.744 177.584 -0.023 0.000 1.176 175 A CA 1.180 53.180 52.037 -0.061 0.000 0.628 175 A CB -0.341 18.595 19.000 -0.108 0.000 0.816 175 A HN 0.340 nan 8.150 nan 0.000 0.444 176 R N -1.420 119.103 120.500 0.040 0.000 2.115 176 R HA -0.090 4.250 4.340 0.000 0.000 0.226 176 R C 1.946 178.281 176.300 0.059 0.000 1.100 176 R CA 1.408 57.533 56.100 0.041 0.000 0.980 176 R CB -1.101 29.239 30.300 0.066 0.000 0.875 176 R HN 0.744 nan 8.270 nan 0.000 0.445 177 Y N 1.335 121.630 120.300 -0.008 0.000 2.114 177 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 177 Y C 1.853 177.722 175.900 -0.051 0.000 1.143 177 Y CA 1.150 59.237 58.100 -0.022 0.000 1.135 177 Y CB -0.605 37.842 38.460 -0.021 0.000 0.980 177 Y HN -0.130 nan 8.280 nan 0.000 0.499 178 L N 0.012 120.946 121.223 -0.482 0.000 2.127 178 L HA -0.237 4.103 4.340 0.000 0.000 0.211 178 L C 2.241 178.933 176.870 -0.297 0.000 1.089 178 L CA 1.592 56.129 54.840 -0.505 0.000 0.757 178 L CB -0.945 40.931 42.059 -0.304 0.000 0.899 178 L HN 0.329 nan 8.230 nan 0.000 0.434 179 M N -1.293 118.203 119.600 -0.174 0.000 2.595 179 M HA 0.175 4.655 4.480 0.000 0.000 0.248 179 M C 1.519 177.764 176.300 -0.092 0.000 1.119 179 M CA 0.921 56.157 55.300 -0.108 0.000 1.079 179 M CB -1.097 31.466 32.600 -0.063 0.000 1.472 179 M HN 0.413 nan 8.290 nan 0.000 0.501 180 G N 0.570 109.308 108.800 -0.104 0.000 2.141 180 G HA2 -0.223 3.737 3.960 0.000 0.000 0.242 180 G HA3 -0.223 3.737 3.960 0.000 0.000 0.242 180 G C 0.590 175.491 174.900 0.001 0.000 0.982 180 G CA 0.630 45.700 45.100 -0.050 0.000 0.662 180 G HN 0.555 nan 8.290 nan 0.000 0.527 181 S N -1.537 114.173 115.700 0.016 0.000 2.602 181 S HA 0.735 5.205 4.470 0.000 0.000 0.240 181 S C 0.153 174.790 174.600 0.062 0.000 0.992 181 S CA 0.584 58.800 58.200 0.027 0.000 0.971 181 S CB 0.487 63.689 63.200 0.003 0.000 0.855 181 S HN 0.904 nan 8.310 nan 0.000 0.481 182 M N 1.894 121.559 119.600 0.109 0.000 2.534 182 M HA 0.411 4.891 4.480 0.000 0.000 0.280 182 M C -1.250 175.152 176.300 0.170 0.000 1.217 182 M CA -0.172 55.208 55.300 0.132 0.000 0.893 182 M CB 2.163 34.864 32.600 0.168 0.000 1.730 182 M HN 0.247 nan 8.290 nan 0.000 0.483 183 T N -0.192 114.402 114.554 0.066 0.000 2.928 183 T HA 0.583 4.933 4.350 0.000 0.000 0.284 183 T C -2.203 172.382 174.700 -0.192 0.000 1.008 183 T CA -1.565 60.525 62.100 -0.016 0.000 1.057 183 T CB 1.202 70.043 68.868 -0.046 0.000 1.018 183 T HN 0.561 nan 8.240 nan 0.000 0.493 184 P HA -0.080 nan 4.420 nan 0.000 0.221 184 P C 1.123 178.224 177.300 -0.333 0.000 1.150 184 P CA 0.967 63.726 63.100 -0.569 0.000 0.800 184 P CB 0.220 31.508 31.700 -0.686 0.000 0.787 185 Q N 0.254 119.868 119.800 -0.309 0.000 2.119 185 Q HA -0.050 4.290 4.340 0.000 0.000 0.201 185 Q C 2.456 178.367 176.000 -0.148 0.000 0.972 185 Q CA 1.988 57.652 55.803 -0.233 0.000 0.847 185 Q CB -1.007 27.671 28.738 -0.100 0.000 0.903 185 Q HN 0.218 nan 8.270 nan 0.000 0.433 186 A N -0.032 122.684 122.820 -0.174 0.000 1.897 186 A HA -0.110 4.210 4.320 0.000 0.000 0.215 186 A C 2.286 179.695 177.584 -0.292 0.000 1.181 186 A CA 1.255 53.126 52.037 -0.277 0.000 0.620 186 A CB -0.682 18.183 19.000 -0.224 0.000 0.821 186 A HN 0.212 nan 8.150 nan 0.000 0.443 187 V N 0.378 120.250 119.914 -0.070 0.000 2.287 187 V HA -0.272 3.848 4.120 0.000 0.000 0.248 187 V C 2.510 178.631 176.094 0.044 0.000 1.053 187 V CA 1.959 64.333 62.300 0.124 0.000 1.027 187 V CB -0.878 31.046 31.823 0.169 0.000 0.646 187 V HN 0.561 nan 8.190 nan 0.000 0.447 188 L N -0.073 121.091 121.223 -0.098 0.000 2.201 188 L HA -0.112 4.229 4.340 0.000 0.000 0.212 188 L C 2.686 179.524 176.870 -0.055 0.000 1.105 188 L CA 1.218 55.965 54.840 -0.155 0.000 0.775 188 L CB -0.741 41.193 42.059 -0.208 0.000 0.913 188 L HN 0.386 nan 8.230 nan 0.000 0.440 189 A N 0.043 122.811 122.820 -0.086 0.000 1.898 189 A HA -0.183 4.137 4.320 0.000 0.000 0.216 189 A C 1.969 179.540 177.584 -0.022 0.000 1.181 189 A CA 1.244 53.223 52.037 -0.097 0.000 0.620 189 A CB -0.605 18.261 19.000 -0.225 0.000 0.819 189 A HN 0.242 nan 8.150 nan 0.000 0.442 190 F N 0.131 120.084 119.950 0.004 0.000 2.102 190 F HA -0.146 4.381 4.527 0.000 0.000 0.298 190 F C 2.547 178.348 175.800 0.002 0.000 1.105 190 F CA 1.128 59.136 58.000 0.012 0.000 1.239 190 F CB -1.071 37.943 39.000 0.023 0.000 0.991 190 F HN 0.019 nan 8.300 nan 0.000 0.474 191 V N 0.068 120.086 119.914 0.173 0.000 2.392 191 V HA -0.324 3.796 4.120 0.000 0.000 0.249 191 V C 2.572 178.693 176.094 0.045 0.000 1.059 191 V CA 1.788 64.124 62.300 0.060 0.000 1.051 191 V CB -1.456 30.338 31.823 -0.049 0.000 0.658 191 V HN 0.366 nan 8.190 nan 0.000 0.455 192 A N -0.860 121.985 122.820 0.041 0.000 2.125 192 A HA -0.050 4.270 4.320 0.000 0.000 0.219 192 A C 2.023 179.637 177.584 0.051 0.000 1.156 192 A CA 1.315 53.375 52.037 0.039 0.000 0.671 192 A CB -0.382 18.639 19.000 0.035 0.000 0.794 192 A HN 0.553 nan 8.150 nan 0.000 0.459 193 L N -0.385 120.886 121.223 0.080 0.000 2.607 193 L HA 0.271 4.611 4.340 0.000 0.000 0.228 193 L C -0.014 176.900 176.870 0.073 0.000 1.123 193 L CA -0.377 54.513 54.840 0.083 0.000 0.890 193 L CB -0.009 42.124 42.059 0.123 0.000 1.103 193 L HN 0.243 nan 8.230 nan 0.000 0.468 194 I N 3.203 123.813 120.570 0.066 0.000 2.662 194 I HA -0.006 4.164 4.170 0.000 0.000 0.285 194 I C -1.517 174.623 176.117 0.038 0.000 1.161 194 I CA -1.323 60.008 61.300 0.051 0.000 1.415 194 I CB 0.310 38.337 38.000 0.044 0.000 1.385 194 I HN -0.077 nan 8.210 nan 0.000 0.552 195 P HA 0.135 nan 4.420 nan 0.000 0.269 195 P C -2.528 174.786 177.300 0.023 0.000 1.215 195 P CA -1.211 61.901 63.100 0.020 0.000 0.780 195 P CB -0.352 31.351 31.700 0.005 0.000 0.898 196 P HA 0.028 nan 4.420 nan 0.000 0.265 196 P C -0.157 177.158 177.300 0.026 0.000 1.187 196 P CA 0.625 63.738 63.100 0.022 0.000 0.766 196 P CB -0.113 31.599 31.700 0.020 0.000 0.820 197 T N 4.390 118.956 114.554 0.020 0.000 2.752 197 T HA 0.202 4.552 4.350 0.000 0.000 0.295 197 T C 0.537 175.255 174.700 0.030 0.000 0.923 197 T CA -0.195 61.914 62.100 0.016 0.000 1.112 197 T CB -0.360 68.493 68.868 -0.026 0.000 0.884 197 T HN 0.173 nan 8.240 nan 0.000 0.525 198 L N 5.857 127.115 121.223 0.058 0.000 2.439 198 L HA 0.274 4.614 4.340 0.000 0.000 0.269 198 L C -1.872 175.057 176.870 0.097 0.000 1.179 198 L CA -2.087 52.803 54.840 0.084 0.000 0.828 198 L CB -0.023 42.106 42.059 0.116 0.000 1.106 198 L HN 0.335 nan 8.230 nan 0.000 0.467 199 P HA 0.082 nan 4.420 nan 0.000 0.269 199 P C 0.525 177.941 177.300 0.193 0.000 1.209 199 P CA 0.387 63.569 63.100 0.138 0.000 0.776 199 P CB 0.691 32.471 31.700 0.132 0.000 0.876 200 G N 1.018 109.980 108.800 0.271 0.000 2.136 200 G HA2 -0.209 3.751 3.960 0.000 0.000 0.242 200 G HA3 -0.209 3.751 3.960 0.000 0.000 0.242 200 G C 0.105 175.214 174.900 0.348 0.000 0.989 200 G CA -0.061 45.226 45.100 0.310 0.000 0.682 200 G HN 0.564 nan 8.290 nan 0.000 0.522 201 T N 2.240 116.965 114.554 0.284 0.000 2.987 201 T HA 0.318 4.668 4.350 0.000 0.000 0.288 201 T C 0.318 175.201 174.700 0.306 0.000 0.981 201 T CA -0.224 62.029 62.100 0.255 0.000 1.031 201 T CB 0.133 69.013 68.868 0.021 0.000 0.976 201 T HN 0.360 nan 8.240 nan 0.000 0.612 202 N N 3.991 122.965 118.700 0.457 0.000 2.419 202 N HA 0.351 5.091 4.740 0.000 0.000 0.264 202 N C -0.498 175.298 175.510 0.477 0.000 1.031 202 N CA -0.264 53.103 53.050 0.528 0.000 0.951 202 N CB 1.503 40.248 38.487 0.431 0.000 1.101 202 N HN 0.509 nan 8.380 nan 0.000 0.488 203 I N 2.081 122.893 120.570 0.404 0.000 2.436 203 I HA 0.267 4.437 4.170 0.000 0.000 0.289 203 I C -0.274 176.056 176.117 0.355 0.000 1.010 203 I CA -0.994 60.489 61.300 0.304 0.000 1.098 203 I CB 2.075 40.115 38.000 0.067 0.000 1.266 203 I HN -0.018 nan 8.210 nan 0.000 0.434 204 V N 7.312 127.412 119.914 0.311 0.000 2.350 204 V HA 0.412 4.533 4.120 0.000 0.000 0.276 204 V C 0.210 176.426 176.094 0.204 0.000 1.028 204 V CA -0.390 62.073 62.300 0.272 0.000 0.860 204 V CB 1.437 33.383 31.823 0.205 0.000 0.990 204 V HN 0.484 nan 8.190 nan 0.000 0.453 205 L N 3.826 125.155 121.223 0.177 0.000 2.334 205 L HA 0.855 5.195 4.340 0.000 0.000 0.270 205 L C 0.766 177.726 176.870 0.151 0.000 1.018 205 L CA -0.419 54.486 54.840 0.109 0.000 0.811 205 L CB 1.781 43.902 42.059 0.102 0.000 1.271 205 L HN 0.716 nan 8.230 nan 0.000 0.443 206 G N 0.146 109.020 108.800 0.124 0.000 2.454 206 G HA2 0.736 4.696 3.960 0.000 0.000 0.329 206 G HA3 0.736 4.696 3.960 0.000 0.000 0.329 206 G C -1.470 173.523 174.900 0.155 0.000 1.177 206 G CA -0.482 44.785 45.100 0.279 0.000 0.951 206 G HN 0.728 nan 8.290 nan 0.000 0.485 207 A N 0.011 122.953 122.820 0.204 0.000 2.355 207 A HA 0.829 5.149 4.320 0.000 0.000 0.317 207 A C -1.337 176.302 177.584 0.092 0.000 1.094 207 A CA -0.614 51.485 52.037 0.104 0.000 0.764 207 A CB 1.828 20.874 19.000 0.077 0.000 1.230 207 A HN 1.546 nan 8.150 nan 0.000 0.448 208 L N 2.966 124.205 121.223 0.026 0.000 2.795 208 L HA 0.498 4.839 4.340 0.000 0.000 0.260 208 L C -2.895 173.987 176.870 0.020 0.000 0.935 208 L CA -0.797 54.037 54.840 -0.011 0.000 0.985 208 L CB 1.688 43.652 42.059 -0.158 0.000 1.433 208 L HN 0.472 nan 8.230 nan 0.000 0.447 209 P HA 0.035 nan 4.420 nan 0.000 0.264 209 P C 0.428 177.782 177.300 0.091 0.000 1.179 209 P CA 0.269 63.402 63.100 0.055 0.000 0.763 209 P CB 0.640 32.364 31.700 0.041 0.000 0.806 210 E N 2.045 122.298 120.200 0.088 0.000 2.110 210 E HA -0.253 4.097 4.350 0.000 0.000 0.193 210 E C 1.315 177.964 176.600 0.082 0.000 0.988 210 E CA 1.480 57.938 56.400 0.097 0.000 0.804 210 E CB -0.023 29.705 29.700 0.046 0.000 0.745 210 E HN 0.585 nan 8.360 nan 0.000 0.458 211 D N 0.176 120.610 120.400 0.057 0.000 2.117 211 D HA -0.220 4.421 4.640 0.000 0.000 0.197 211 D C 1.941 178.276 176.300 0.058 0.000 0.987 211 D CA 0.785 54.812 54.000 0.045 0.000 0.829 211 D CB -0.478 40.341 40.800 0.031 0.000 0.961 211 D HN 0.014 nan 8.370 nan 0.000 0.460 212 R N 0.005 120.544 120.500 0.064 0.000 2.073 212 R HA -0.106 4.234 4.340 0.000 0.000 0.234 212 R C 2.450 178.808 176.300 0.097 0.000 1.134 212 R CA 1.297 57.433 56.100 0.061 0.000 0.952 212 R CB -1.096 29.230 30.300 0.043 0.000 0.850 212 R HN 0.553 nan 8.270 nan 0.000 0.433 213 H N -0.115 118.956 119.070 0.002 0.000 2.290 213 H HA -0.108 4.448 4.556 0.000 0.000 0.298 213 H C 1.973 177.294 175.328 -0.012 0.000 1.087 213 H CA 1.414 57.453 56.048 -0.014 0.000 1.291 213 H CB 0.228 29.973 29.762 -0.028 0.000 1.369 213 H HN -0.006 nan 8.280 nan 0.000 0.492 214 I N 1.407 122.047 120.570 0.116 0.000 2.151 214 I HA -0.292 3.878 4.170 0.000 0.000 0.243 214 I C 1.905 178.053 176.117 0.051 0.000 1.080 214 I CA 1.386 62.707 61.300 0.034 0.000 1.339 214 I CB -1.157 36.853 38.000 0.017 0.000 1.039 214 I HN 0.430 nan 8.210 nan 0.000 0.409 215 D N 0.311 120.745 120.400 0.057 0.000 2.178 215 D HA -0.143 4.497 4.640 0.000 0.000 0.202 215 D C 2.323 178.655 176.300 0.053 0.000 0.974 215 D CA 0.814 54.842 54.000 0.046 0.000 0.841 215 D CB -0.078 40.745 40.800 0.039 0.000 0.953 215 D HN 0.382 nan 8.370 nan 0.000 0.478 216 R N 0.099 120.644 120.500 0.074 0.000 2.148 216 R HA 0.019 4.360 4.340 0.000 0.000 0.223 216 R C 2.414 178.763 176.300 0.081 0.000 1.088 216 R CA 0.351 56.495 56.100 0.073 0.000 0.985 216 R CB -0.029 30.315 30.300 0.073 0.000 0.880 216 R HN 0.217 nan 8.270 nan 0.000 0.451 217 L N -0.126 121.153 121.223 0.093 0.000 2.131 217 L HA 0.043 4.384 4.340 0.000 0.000 0.206 217 L C 1.831 178.730 176.870 0.049 0.000 1.087 217 L CA 0.468 55.355 54.840 0.078 0.000 0.767 217 L CB -0.335 41.758 42.059 0.057 0.000 0.917 217 L HN 0.061 nan 8.230 nan 0.000 0.441 218 A N -0.148 122.695 122.820 0.038 0.000 2.088 218 A HA -0.021 4.299 4.320 0.000 0.000 0.218 218 A C 1.199 178.796 177.584 0.021 0.000 1.420 218 A CA 1.110 53.162 52.037 0.025 0.000 1.371 218 A CB -0.588 18.426 19.000 0.023 0.000 0.788 218 A HN 0.494 nan 8.150 nan 0.000 0.575 219 K N -2.051 118.363 120.400 0.024 0.000 3.132 219 K HA 0.153 4.473 4.320 0.000 0.000 0.256 219 K C 1.185 177.799 176.600 0.024 0.000 2.543 219 K CA 0.366 56.665 56.287 0.021 0.000 1.546 219 K CB 0.178 32.693 32.500 0.025 0.000 2.799 219 K HN 0.187 nan 8.250 nan 0.000 0.477 220 R N 3.209 123.732 120.500 0.038 0.000 5.010 220 R HA 0.055 4.396 4.340 0.000 0.000 0.175 220 R C -0.219 176.113 176.300 0.053 0.000 2.216 220 R CA 0.572 56.701 56.100 0.049 0.000 1.778 220 R CB -1.587 28.749 30.300 0.061 0.000 1.310 220 R HN 0.214 nan 8.270 nan 0.000 0.814 221 Q N 0.561 120.374 119.800 0.022 0.000 2.235 221 Q HA 0.346 4.686 4.340 0.000 0.000 0.250 221 Q C -0.469 175.518 176.000 -0.022 0.000 0.909 221 Q CA -0.919 54.876 55.803 -0.014 0.000 0.910 221 Q CB 1.765 30.469 28.738 -0.056 0.000 1.223 221 Q HN 0.405 nan 8.270 nan 0.000 0.432 222 R N 2.550 123.020 120.500 -0.049 0.000 2.637 222 R HA 0.232 4.573 4.340 0.000 0.000 0.269 222 R C -2.205 174.061 176.300 -0.057 0.000 1.089 222 R CA -1.357 54.730 56.100 -0.022 0.000 1.177 222 R CB 0.115 30.410 30.300 -0.008 0.000 1.091 222 R HN 0.388 nan 8.270 nan 0.000 0.540 223 P HA 0.151 nan 4.420 nan 0.000 0.281 223 P C -0.163 177.116 177.300 -0.035 0.000 1.286 223 P CA 0.248 63.335 63.100 -0.022 0.000 0.772 223 P CB 0.968 32.672 31.700 0.006 0.000 0.862 224 G N 2.320 111.079 108.800 -0.069 0.000 2.201 224 G HA2 -0.201 3.759 3.960 0.000 0.000 0.212 224 G HA3 -0.201 3.759 3.960 0.000 0.000 0.212 224 G C 0.088 174.892 174.900 -0.159 0.000 0.994 224 G CA -0.132 44.932 45.100 -0.060 0.000 0.644 224 G HN 0.634 nan 8.290 nan 0.000 0.508 225 E N 0.717 120.712 120.200 -0.342 0.000 2.373 225 E HA 0.608 4.958 4.350 0.000 0.000 0.263 225 E C 0.425 176.678 176.600 -0.579 0.000 1.073 225 E CA -0.504 55.366 56.400 -0.883 0.000 0.894 225 E CB 0.444 29.718 29.700 -0.710 0.000 1.008 225 E HN 0.422 nan 8.360 nan 0.000 0.420 226 R N 2.457 122.566 120.500 -0.652 0.000 2.807 226 R HA 0.303 4.644 4.340 0.000 0.000 0.276 226 R C -0.957 175.318 176.300 -0.041 0.000 0.979 226 R CA -1.200 54.806 56.100 -0.157 0.000 0.928 226 R CB 1.037 31.360 30.300 0.038 0.000 1.191 226 R HN 0.424 nan 8.270 nan 0.000 0.471 227 L N 2.625 123.854 121.223 0.011 0.000 2.505 227 L HA 0.098 4.438 4.340 0.000 0.000 0.279 227 L C -0.639 176.297 176.870 0.111 0.000 1.211 227 L CA 0.500 55.374 54.840 0.057 0.000 1.059 227 L CB -0.474 41.605 42.059 0.032 0.000 1.340 227 L HN 0.407 nan 8.230 nan 0.000 0.447 228 D N 3.493 124.002 120.400 0.182 0.000 2.454 228 D HA 0.156 4.796 4.640 0.000 0.000 0.225 228 D C 1.016 177.386 176.300 0.116 0.000 1.081 228 D CA -0.205 53.897 54.000 0.170 0.000 0.864 228 D CB 0.775 41.714 40.800 0.232 0.000 1.040 228 D HN 0.478 nan 8.370 nan 0.000 0.517 229 L N 2.496 123.755 121.223 0.060 0.000 2.217 229 L HA -0.040 4.300 4.340 0.000 0.000 0.211 229 L C 2.320 179.192 176.870 0.003 0.000 1.107 229 L CA 0.878 55.727 54.840 0.014 0.000 0.783 229 L CB -0.219 41.841 42.059 0.003 0.000 0.919 229 L HN 0.406 nan 8.230 nan 0.000 0.442 230 A N -0.097 122.733 122.820 0.016 0.000 1.930 230 A HA -0.245 4.075 4.320 0.000 0.000 0.217 230 A C 2.224 179.808 177.584 -0.001 0.000 1.175 230 A CA 1.834 53.869 52.037 -0.003 0.000 0.627 230 A CB -0.381 18.615 19.000 -0.006 0.000 0.815 230 A HN 0.374 nan 8.150 nan 0.000 0.443 231 M N -0.650 118.972 119.600 0.037 0.000 2.349 231 M HA 0.108 4.588 4.480 0.000 0.000 0.266 231 M C 1.703 178.045 176.300 0.070 0.000 1.076 231 M CA 1.144 56.480 55.300 0.060 0.000 1.126 231 M CB -0.350 32.314 32.600 0.106 0.000 1.392 231 M HN 0.349 nan 8.290 nan 0.000 0.440 232 L N -0.166 121.076 121.223 0.031 0.000 2.056 232 L HA -0.064 4.277 4.340 0.000 0.000 0.207 232 L C 2.175 178.985 176.870 -0.101 0.000 1.078 232 L CA 1.863 56.651 54.840 -0.087 0.000 0.749 232 L CB -1.030 40.917 42.059 -0.187 0.000 0.901 232 L HN 0.431 nan 8.230 nan 0.000 0.433 233 A N -0.089 122.691 122.820 -0.066 0.000 1.877 233 A HA -0.147 4.173 4.320 0.000 0.000 0.216 233 A C 2.473 180.029 177.584 -0.047 0.000 1.186 233 A CA 1.693 53.697 52.037 -0.055 0.000 0.620 233 A CB -0.756 18.216 19.000 -0.046 0.000 0.822 233 A HN 0.529 nan 8.150 nan 0.000 0.443 234 A N -0.488 122.303 122.820 -0.048 0.000 1.908 234 A HA -0.117 4.203 4.320 0.000 0.000 0.218 234 A C 2.114 179.659 177.584 -0.064 0.000 1.181 234 A CA 1.824 53.822 52.037 -0.065 0.000 0.627 234 A CB -0.548 18.410 19.000 -0.069 0.000 0.818 234 A HN 0.573 nan 8.150 nan 0.000 0.445 235 I N -0.630 119.917 120.570 -0.038 0.000 2.439 235 I HA -0.116 4.054 4.170 0.000 0.000 0.251 235 I C 2.416 178.574 176.117 0.069 0.000 1.139 235 I CA 1.092 62.373 61.300 -0.033 0.000 1.438 235 I CB -0.236 37.766 38.000 0.002 0.000 1.085 235 I HN 0.231 nan 8.210 nan 0.000 0.427 236 R N -0.256 120.269 120.500 0.043 0.000 2.066 236 R HA -0.127 4.213 4.340 0.000 0.000 0.232 236 R C 2.479 178.818 176.300 0.065 0.000 1.131 236 R CA 1.401 57.551 56.100 0.083 0.000 0.955 236 R CB -0.496 29.833 30.300 0.049 0.000 0.851 236 R HN 0.298 nan 8.270 nan 0.000 0.432 237 R N 0.881 121.385 120.500 0.007 0.000 2.083 237 R HA -0.139 4.202 4.340 0.000 0.000 0.237 237 R C 2.090 178.367 176.300 -0.039 0.000 1.137 237 R CA 1.653 57.741 56.100 -0.020 0.000 0.951 237 R CB -0.305 29.964 30.300 -0.052 0.000 0.851 237 R HN 0.065 nan 8.270 nan 0.000 0.434 238 V N 0.333 120.198 119.914 -0.082 0.000 2.287 238 V HA -0.272 3.848 4.120 0.000 0.000 0.248 238 V C 1.973 177.963 176.094 -0.174 0.000 1.053 238 V CA 1.850 64.050 62.300 -0.165 0.000 1.027 238 V CB -0.655 31.009 31.823 -0.264 0.000 0.646 238 V HN 0.368 nan 8.190 nan 0.000 0.447 239 Y N 1.118 121.377 120.300 -0.068 0.000 2.352 239 Y HA -0.036 4.514 4.550 0.000 0.000 0.292 239 Y C 2.446 178.333 175.900 -0.021 0.000 1.136 239 Y CA 1.284 59.360 58.100 -0.040 0.000 1.227 239 Y CB -0.919 37.528 38.460 -0.021 0.000 0.991 239 Y HN 0.269 nan 8.280 nan 0.000 0.545 240 G N -0.310 108.560 108.800 0.117 0.000 2.402 240 G HA2 -0.191 3.770 3.960 0.000 0.000 0.216 240 G HA3 -0.191 3.770 3.960 0.000 0.000 0.216 240 G C 1.642 176.559 174.900 0.027 0.000 1.162 240 G CA 0.853 45.994 45.100 0.068 0.000 0.777 240 G HN 0.347 nan 8.290 nan 0.000 0.539 241 L N -0.286 120.929 121.223 -0.014 0.000 2.056 241 L HA 0.002 4.342 4.340 0.000 0.000 0.207 241 L C 2.676 179.515 176.870 -0.052 0.000 1.078 241 L CA 0.444 55.255 54.840 -0.048 0.000 0.749 241 L CB -0.506 41.499 42.059 -0.091 0.000 0.901 241 L HN 0.226 nan 8.230 nan 0.000 0.433 242 L N 0.604 121.792 121.223 -0.058 0.000 2.013 242 L HA -0.213 4.127 4.340 0.000 0.000 0.212 242 L C 2.675 179.544 176.870 -0.001 0.000 1.073 242 L CA 2.154 56.961 54.840 -0.054 0.000 0.753 242 L CB -0.796 41.230 42.059 -0.056 0.000 0.890 242 L HN 0.161 nan 8.230 nan 0.000 0.432 243 A N -0.426 122.419 122.820 0.041 0.000 1.883 243 A HA -0.259 4.061 4.320 0.000 0.000 0.217 243 A C 2.130 179.739 177.584 0.042 0.000 1.186 243 A CA 2.069 54.133 52.037 0.046 0.000 0.624 243 A CB -0.906 18.132 19.000 0.063 0.000 0.822 243 A HN 0.632 nan 8.150 nan 0.000 0.444 244 N N -0.387 118.339 118.700 0.043 0.000 2.166 244 N HA -0.095 4.645 4.740 0.000 0.000 0.186 244 N C 1.737 177.313 175.510 0.110 0.000 1.019 244 N CA 1.849 54.940 53.050 0.067 0.000 0.856 244 N CB -0.808 37.707 38.487 0.046 0.000 0.993 244 N HN 0.522 nan 8.380 nan 0.000 0.426 245 T N 0.702 115.293 114.554 0.061 0.000 2.746 245 T HA -0.051 4.299 4.350 0.000 0.000 0.267 245 T C 2.134 176.933 174.700 0.165 0.000 1.039 245 T CA 0.853 63.012 62.100 0.099 0.000 1.142 245 T CB -0.269 68.548 68.868 -0.086 0.000 0.866 245 T HN -0.016 nan 8.240 nan 0.000 0.444 246 V N 2.758 122.719 119.914 0.078 0.000 2.307 246 V HA -0.208 3.913 4.120 0.000 0.000 0.245 246 V C 2.686 178.824 176.094 0.073 0.000 1.045 246 V CA 1.933 64.264 62.300 0.052 0.000 1.024 246 V CB -0.693 31.126 31.823 -0.008 0.000 0.651 246 V HN 0.558 nan 8.190 nan 0.000 0.449 247 R N -0.297 120.253 120.500 0.084 0.000 2.092 247 R HA -0.204 4.136 4.340 0.000 0.000 0.231 247 R C 2.385 178.762 176.300 0.128 0.000 1.119 247 R CA 1.906 58.054 56.100 0.081 0.000 0.970 247 R CB -1.109 29.232 30.300 0.069 0.000 0.864 247 R HN 0.510 nan 8.270 nan 0.000 0.440 248 Y N 2.458 122.801 120.300 0.073 0.000 2.114 248 Y HA -0.194 4.357 4.550 0.000 0.000 0.282 248 Y C 1.995 177.962 175.900 0.112 0.000 1.165 248 Y CA 1.669 59.832 58.100 0.104 0.000 1.148 248 Y CB -0.268 38.287 38.460 0.158 0.000 0.972 248 Y HN -0.028 nan 8.280 nan 0.000 0.504 249 L N -0.160 121.120 121.223 0.094 0.000 2.109 249 L HA -0.199 4.141 4.340 0.000 0.000 0.207 249 L C 2.440 179.293 176.870 -0.028 0.000 1.086 249 L CA 1.403 56.247 54.840 0.006 0.000 0.760 249 L CB -0.554 41.593 42.059 0.146 0.000 0.910 249 L HN 0.269 nan 8.230 nan 0.000 0.437 250 Q N -1.217 118.585 119.800 0.003 0.000 2.311 250 Q HA -0.088 4.252 4.340 0.000 0.000 0.203 250 Q C 1.918 177.906 176.000 -0.019 0.000 0.954 250 Q CA 0.809 56.610 55.803 -0.004 0.000 0.885 250 Q CB 0.017 28.759 28.738 0.007 0.000 0.963 250 Q HN 0.523 nan 8.270 nan 0.000 0.471 251 C N 0.065 119.343 119.300 -0.036 0.000 2.578 251 C HA 0.262 4.723 4.460 0.000 0.000 0.285 251 C C 1.498 176.436 174.990 -0.087 0.000 1.297 251 C CA 0.459 59.452 59.018 -0.042 0.000 1.690 251 C CB -0.940 26.790 27.740 -0.017 0.000 1.773 251 C HN 0.788 nan 8.230 nan 0.000 0.594 252 G N 0.393 109.123 108.800 -0.117 0.000 2.157 252 G HA2 -0.112 3.849 3.960 0.000 0.000 0.239 252 G HA3 -0.112 3.849 3.960 0.000 0.000 0.239 252 G C 0.398 175.153 174.900 -0.241 0.000 0.982 252 G CA -0.018 45.001 45.100 -0.135 0.000 0.650 252 G HN 0.802 nan 8.290 nan 0.000 0.527 253 G N -0.232 108.277 108.800 -0.486 0.000 2.484 253 G HA2 0.488 4.448 3.960 0.000 0.000 0.235 253 G HA3 0.488 4.448 3.960 0.000 0.000 0.235 253 G C 0.243 174.865 174.900 -0.463 0.000 1.282 253 G CA 1.063 45.624 45.100 -0.899 0.000 0.857 253 G HN 1.402 nan 8.290 nan 0.000 0.571 254 S N 2.160 117.729 115.700 -0.219 0.000 2.789 254 S HA 0.268 4.738 4.470 0.000 0.000 0.286 254 S C 0.933 175.534 174.600 0.001 0.000 1.153 254 S CA -0.752 57.395 58.200 -0.088 0.000 1.084 254 S CB 0.130 63.251 63.200 -0.132 0.000 1.036 254 S HN 0.781 nan 8.310 nan 0.000 0.484 255 W N 6.044 127.295 121.300 -0.082 0.000 2.350 255 W HA -0.167 4.493 4.660 0.000 0.000 0.289 255 W C 1.014 177.491 176.519 -0.070 0.000 1.215 255 W CA 0.815 58.001 57.345 -0.265 0.000 1.236 255 W CB -0.585 28.149 29.460 -1.209 0.000 1.130 255 W HN 0.645 nan 8.180 nan 0.000 0.541 256 R N 0.866 120.718 120.500 -1.080 0.000 2.075 256 R HA -0.117 4.223 4.340 0.000 0.000 0.232 256 R C 2.331 178.416 176.300 -0.358 0.000 1.126 256 R CA 2.083 57.559 56.100 -1.040 0.000 0.963 256 R CB -0.427 29.231 30.300 -1.071 0.000 0.858 256 R HN 0.291 nan 8.270 nan 0.000 0.435 257 E N 0.207 120.265 120.200 -0.237 0.000 2.106 257 E HA -0.145 4.205 4.350 0.000 0.000 0.192 257 E C 0.729 177.322 176.600 -0.012 0.000 0.984 257 E CA 1.022 57.361 56.400 -0.101 0.000 0.806 257 E CB 0.112 29.761 29.700 -0.085 0.000 0.750 257 E HN 0.314 nan 8.360 nan 0.000 0.458 258 D N -0.572 119.855 120.400 0.044 0.000 2.340 258 D HA -0.062 4.579 4.640 0.000 0.000 0.217 258 D C 1.041 177.411 176.300 0.116 0.000 1.081 258 D CA -0.125 53.918 54.000 0.073 0.000 0.842 258 D CB -0.264 40.592 40.800 0.094 0.000 0.934 258 D HN 0.310 nan 8.370 nan 0.000 0.511 259 W N 2.085 123.388 121.300 0.006 0.000 2.325 259 W HA -0.165 4.495 4.660 0.000 0.000 0.299 259 W C 1.646 178.199 176.519 0.057 0.000 1.215 259 W CA 1.820 59.214 57.345 0.083 0.000 1.244 259 W CB -0.257 29.272 29.460 0.115 0.000 1.140 259 W HN 0.067 nan 8.180 nan 0.000 0.523 260 G N 0.257 109.126 108.800 0.115 0.000 2.559 260 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 260 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 260 G C 1.367 176.234 174.900 -0.054 0.000 1.126 260 G CA 0.389 45.498 45.100 0.014 0.000 0.778 260 G HN 0.445 nan 8.290 nan 0.000 0.543 261 Q N -0.490 119.274 119.800 -0.059 0.000 2.435 261 Q HA 0.139 4.479 4.340 0.000 0.000 0.207 261 Q C 2.045 178.044 176.000 -0.001 0.000 0.956 261 Q CA -0.005 55.781 55.803 -0.028 0.000 0.917 261 Q CB 0.035 28.719 28.738 -0.091 0.000 0.997 261 Q HN 0.321 nan 8.270 nan 0.000 0.497 262 L N -0.130 121.008 121.223 -0.142 0.000 2.049 262 L HA 0.034 4.374 4.340 0.000 0.000 0.203 262 L C 1.271 178.055 176.870 -0.142 0.000 1.074 262 L CA 1.645 56.386 54.840 -0.166 0.000 0.749 262 L CB -1.097 40.713 42.059 -0.415 0.000 0.907 262 L HN 0.201 nan 8.230 nan 0.000 0.439 279 G N -0.484 108.334 108.800 0.030 0.000 2.434 279 G HA2 0.456 4.416 3.960 0.000 0.000 0.671 279 G HA3 0.456 4.416 3.960 0.000 0.000 0.671 279 G C -2.744 172.180 174.900 0.040 0.000 1.280 279 G CA -0.036 45.086 45.100 0.035 0.000 0.975 279 G HN 1.511 nan 8.290 nan 0.000 0.510 280 P HA 0.558 nan 4.420 nan 0.000 0.280 280 P C -0.192 177.152 177.300 0.073 0.000 1.272 280 P CA -0.816 62.316 63.100 0.052 0.000 0.819 280 P CB 0.928 32.659 31.700 0.052 0.000 1.122 281 R N 1.365 121.913 120.500 0.079 0.000 2.449 281 R HA 0.220 4.560 4.340 0.000 0.000 0.296 281 R C -1.981 174.423 176.300 0.174 0.000 1.047 281 R CA -0.888 55.283 56.100 0.119 0.000 1.018 281 R CB -0.551 29.800 30.300 0.086 0.000 0.962 281 R HN 0.327 nan 8.270 nan 0.000 0.428 282 P HA 0.013 nan 4.420 nan 0.000 0.274 282 P C -1.118 176.328 177.300 0.243 0.000 1.246 282 P CA -0.319 62.907 63.100 0.210 0.000 0.795 282 P CB 0.481 32.286 31.700 0.174 0.000 1.006 283 H N 1.851 120.963 119.070 0.071 0.000 2.683 283 H HA 0.110 4.666 4.556 0.000 0.000 0.339 283 H C 1.315 176.584 175.328 -0.097 0.000 1.081 283 H CA -0.011 56.055 56.048 0.029 0.000 1.432 283 H CB 0.723 30.489 29.762 0.007 0.000 1.462 283 H HN 0.419 nan 8.280 nan 0.000 0.557 284 I N 3.916 124.292 120.570 -0.323 0.000 2.300 284 I HA -0.241 3.929 4.170 0.000 0.000 0.252 284 I C 2.038 178.150 176.117 -0.008 0.000 1.119 284 I CA 1.805 62.902 61.300 -0.338 0.000 1.384 284 I CB -0.285 37.566 38.000 -0.248 0.000 1.062 284 I HN 0.795 nan 8.210 nan 0.000 0.426 285 G N -0.465 108.534 108.800 0.330 0.000 2.559 285 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 285 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 285 G C 0.941 175.871 174.900 0.049 0.000 1.126 285 G CA 0.741 45.950 45.100 0.180 0.000 0.778 285 G HN 0.413 nan 8.290 nan 0.000 0.543 286 D N 0.021 120.456 120.400 0.059 0.000 2.402 286 D HA 0.114 4.754 4.640 0.000 0.000 0.216 286 D C 1.337 177.621 176.300 -0.027 0.000 1.128 286 D CA 0.313 54.316 54.000 0.005 0.000 0.833 286 D CB 0.616 41.435 40.800 0.032 0.000 0.971 286 D HN 0.406 nan 8.370 nan 0.000 0.503 287 T N -3.087 111.433 114.554 -0.057 0.000 2.919 287 T HA 0.426 4.776 4.350 0.000 0.000 0.282 287 T C 1.471 176.099 174.700 -0.119 0.000 1.020 287 T CA -0.697 61.345 62.100 -0.097 0.000 0.994 287 T CB 1.120 69.902 68.868 -0.144 0.000 1.180 287 T HN -0.175 nan 8.240 nan 0.000 0.566 288 L N -0.618 120.462 121.223 -0.239 0.000 2.201 288 L HA 0.080 4.420 4.340 0.000 0.000 0.212 288 L C 2.281 179.088 176.870 -0.106 0.000 1.105 288 L CA 0.921 55.632 54.840 -0.217 0.000 0.775 288 L CB -0.673 41.243 42.059 -0.238 0.000 0.913 288 L HN 0.572 nan 8.230 nan 0.000 0.440 289 F N -0.423 119.593 119.950 0.109 0.000 2.192 289 F HA -0.282 4.245 4.527 0.000 0.000 0.301 289 F C 2.781 178.665 175.800 0.139 0.000 1.079 289 F CA 1.725 59.848 58.000 0.205 0.000 1.303 289 F CB -1.411 37.698 39.000 0.181 0.000 1.024 289 F HN 0.014 nan 8.300 nan 0.000 0.494 290 T N -0.065 114.567 114.554 0.129 0.000 2.977 290 T HA -0.088 4.262 4.350 0.000 0.000 0.271 290 T C 1.878 176.515 174.700 -0.105 0.000 1.105 290 T CA 0.848 62.936 62.100 -0.020 0.000 1.116 290 T CB -0.332 68.505 68.868 -0.052 0.000 0.878 290 T HN 0.220 nan 8.240 nan 0.000 0.509 291 L N -0.566 120.506 121.223 -0.251 0.000 2.395 291 L HA 0.194 4.534 4.340 0.000 0.000 0.218 291 L C 0.783 177.335 176.870 -0.531 0.000 1.130 291 L CA 0.483 55.059 54.840 -0.440 0.000 0.826 291 L CB -0.205 41.432 42.059 -0.703 0.000 0.941 291 L HN 0.241 nan 8.230 nan 0.000 0.451 292 F N -0.514 119.508 119.950 0.120 0.000 2.798 292 F HA 0.208 4.735 4.527 0.000 0.000 0.291 292 F C 1.283 177.260 175.800 0.294 0.000 1.174 292 F CA -0.193 57.881 58.000 0.124 0.000 1.392 292 F CB -0.188 38.857 39.000 0.074 0.000 0.966 292 F HN -0.162 nan 8.300 nan 0.000 0.509 293 R N 1.199 121.844 120.500 0.242 0.000 3.534 293 R HA 0.473 4.813 4.340 0.000 0.000 0.312 293 R C -0.064 176.321 176.300 0.142 0.000 1.419 293 R CA -0.154 56.065 56.100 0.198 0.000 1.262 293 R CB 0.041 30.305 30.300 -0.060 0.000 1.437 293 R HN 0.188 nan 8.270 nan 0.000 0.627 294 A N 1.376 124.288 122.820 0.154 0.000 2.301 294 A HA 0.454 4.774 4.320 0.000 0.000 0.312 294 A C -1.470 176.172 177.584 0.097 0.000 1.182 294 A CA -1.396 50.704 52.037 0.105 0.000 0.826 294 A CB 0.840 19.884 19.000 0.073 0.000 1.134 294 A HN 0.019 nan 8.150 nan 0.000 0.501 295 P HA -0.177 nan 4.420 nan 0.000 0.221 295 P C 0.521 177.880 177.300 0.099 0.000 1.145 295 P CA 1.319 64.470 63.100 0.085 0.000 0.795 295 P CB 0.311 32.051 31.700 0.067 0.000 0.775 296 E N -0.156 120.085 120.200 0.069 0.000 2.204 296 E HA -0.036 4.314 4.350 0.000 0.000 0.194 296 E C 1.938 178.605 176.600 0.110 0.000 0.989 296 E CA 0.755 57.194 56.400 0.065 0.000 0.824 296 E CB -0.671 29.015 29.700 -0.023 0.000 0.756 296 E HN 0.311 nan 8.360 nan 0.000 0.477 297 L N 0.153 121.408 121.223 0.054 0.000 2.567 297 L HA 0.184 4.524 4.340 0.000 0.000 0.225 297 L C 0.142 177.221 176.870 0.348 0.000 1.119 297 L CA -0.087 54.813 54.840 0.100 0.000 0.871 297 L CB 0.004 41.979 42.059 -0.139 0.000 1.036 297 L HN 0.035 nan 8.230 nan 0.000 0.459 298 L N 0.443 121.786 121.223 0.199 0.000 2.282 298 L HA 0.537 4.877 4.340 0.000 0.000 0.288 298 L C 0.583 177.295 176.870 -0.263 0.000 1.033 298 L CA -0.510 54.319 54.840 -0.017 0.000 0.807 298 L CB 1.427 43.518 42.059 0.054 0.000 1.209 298 L HN -0.047 nan 8.230 nan 0.000 0.423 299 A N 4.676 127.056 122.820 -0.733 0.000 2.346 299 A HA 0.357 4.677 4.320 0.000 0.000 0.252 299 A C -1.556 175.888 177.584 -0.233 0.000 1.089 299 A CA -0.965 50.608 52.037 -0.774 0.000 0.797 299 A CB -0.183 18.338 19.000 -0.797 0.000 1.047 299 A HN 0.651 nan 8.150 nan 0.000 0.494 300 P HA -0.156 nan 4.420 nan 0.000 0.218 300 P C 0.711 177.988 177.300 -0.038 0.000 1.146 300 P CA 1.667 64.749 63.100 -0.031 0.000 0.813 300 P CB -0.053 31.647 31.700 0.000 0.000 0.778 301 N N -1.416 117.244 118.700 -0.066 0.000 2.449 301 N HA 0.061 4.801 4.740 0.000 0.000 0.191 301 N C 1.231 176.724 175.510 -0.028 0.000 1.161 301 N CA 0.854 53.877 53.050 -0.044 0.000 0.863 301 N CB -0.875 37.582 38.487 -0.050 0.000 0.980 301 N HN 0.171 nan 8.380 nan 0.000 0.458 302 G N -0.935 107.847 108.800 -0.030 0.000 2.217 302 G HA2 -0.259 3.701 3.960 0.000 0.000 0.246 302 G HA3 -0.259 3.701 3.960 0.000 0.000 0.246 302 G C -0.493 174.437 174.900 0.050 0.000 0.990 302 G CA 0.267 45.379 45.100 0.020 0.000 0.627 302 G HN 0.498 nan 8.290 nan 0.000 0.522 303 D N 0.092 120.475 120.400 -0.028 0.000 2.348 303 D HA 0.610 5.250 4.640 0.000 0.000 0.249 303 D C 0.962 177.175 176.300 -0.144 0.000 1.110 303 D CA -0.517 53.452 54.000 -0.052 0.000 0.967 303 D CB 0.834 41.566 40.800 -0.113 0.000 1.139 303 D HN 0.234 nan 8.370 nan 0.000 0.466 304 L N 1.336 122.450 121.223 -0.183 0.000 2.397 304 L HA 0.134 4.474 4.340 0.000 0.000 0.271 304 L C -0.042 176.716 176.870 -0.187 0.000 1.148 304 L CA -0.456 54.295 54.840 -0.148 0.000 0.825 304 L CB 0.261 42.186 42.059 -0.223 0.000 1.117 304 L HN 0.310 nan 8.230 nan 0.000 0.456 305 Y N 2.582 122.882 120.300 -0.000 0.000 2.578 305 Y HA -0.102 4.448 4.550 0.000 0.000 0.339 305 Y C 1.712 177.397 175.900 -0.357 0.000 1.231 305 Y CA 0.261 58.264 58.100 -0.161 0.000 1.461 305 Y CB 0.148 38.500 38.460 -0.181 0.000 1.323 305 Y HN 0.557 nan 8.280 nan 0.000 0.590 306 N N 1.020 119.486 118.700 -0.389 0.000 2.149 306 N HA -0.170 4.570 4.740 0.000 0.000 0.188 306 N C 1.918 176.743 175.510 -1.141 0.000 1.019 306 N CA 1.821 54.320 53.050 -0.918 0.000 0.857 306 N CB -0.178 37.596 38.487 -1.189 0.000 0.997 306 N HN 0.604 nan 8.380 nan 0.000 0.426 307 V N -1.280 118.200 119.914 -0.724 0.000 2.407 307 V HA -0.160 3.961 4.120 0.000 0.000 0.248 307 V C 1.864 177.805 176.094 -0.254 0.000 1.055 307 V CA 1.509 63.580 62.300 -0.381 0.000 1.049 307 V CB -1.071 30.435 31.823 -0.528 0.000 0.662 307 V HN -0.028 nan 8.190 nan 0.000 0.455 308 F N 1.628 121.509 119.950 -0.115 0.000 2.293 308 F HA 0.400 4.927 4.527 0.000 0.000 0.297 308 F C 2.656 178.344 175.800 -0.186 0.000 1.089 308 F CA 0.505 58.428 58.000 -0.128 0.000 1.377 308 F CB -1.286 37.662 39.000 -0.087 0.000 1.051 308 F HN 0.222 nan 8.300 nan 0.000 0.511 309 A N -0.087 122.693 122.820 -0.066 0.000 1.873 309 A HA -0.152 4.168 4.320 0.000 0.000 0.215 309 A C 1.991 179.673 177.584 0.163 0.000 1.186 309 A CA 1.198 53.233 52.037 -0.003 0.000 0.616 309 A CB -1.248 17.718 19.000 -0.057 0.000 0.823 309 A HN 0.439 nan 8.150 nan 0.000 0.442 310 W N -0.194 121.154 121.300 0.079 0.000 2.364 310 W HA -0.042 4.618 4.660 0.000 0.000 0.281 310 W C 2.625 179.161 176.519 0.028 0.000 1.219 310 W CA 0.721 58.104 57.345 0.063 0.000 1.220 310 W CB -1.090 28.377 29.460 0.012 0.000 1.127 310 W HN 0.485 nan 8.180 nan 0.000 0.556 311 A N 0.031 122.960 122.820 0.182 0.000 1.929 311 A HA -0.089 4.231 4.320 0.000 0.000 0.216 311 A C 2.123 179.677 177.584 -0.051 0.000 1.176 311 A CA 1.077 53.143 52.037 0.048 0.000 0.628 311 A CB -0.890 18.107 19.000 -0.006 0.000 0.816 311 A HN 0.207 nan 8.150 nan 0.000 0.444 312 L N -0.526 120.607 121.223 -0.151 0.000 2.217 312 L HA -0.133 4.207 4.340 0.000 0.000 0.211 312 L C 1.727 178.607 176.870 0.017 0.000 1.107 312 L CA 0.968 55.634 54.840 -0.290 0.000 0.783 312 L CB -0.611 40.869 42.059 -0.964 0.000 0.919 312 L HN 0.274 nan 8.230 nan 0.000 0.442 313 D N -0.101 120.454 120.400 0.259 0.000 2.144 313 D HA -0.133 4.507 4.640 0.000 0.000 0.199 313 D C 2.328 178.762 176.300 0.223 0.000 0.984 313 D CA 1.009 55.240 54.000 0.385 0.000 0.834 313 D CB -0.006 41.016 40.800 0.370 0.000 0.955 313 D HN 0.085 nan 8.370 nan 0.000 0.465 314 V N 1.002 121.002 119.914 0.144 0.000 2.307 314 V HA -0.188 3.932 4.120 0.000 0.000 0.245 314 V C 2.468 178.606 176.094 0.073 0.000 1.045 314 V CA 0.933 63.285 62.300 0.088 0.000 1.024 314 V CB -0.448 31.408 31.823 0.056 0.000 0.651 314 V HN 0.135 nan 8.190 nan 0.000 0.449 315 L N 1.168 122.419 121.223 0.047 0.000 2.013 315 L HA -0.174 4.166 4.340 0.000 0.000 0.212 315 L C 2.434 179.355 176.870 0.084 0.000 1.073 315 L CA 2.593 57.442 54.840 0.015 0.000 0.753 315 L CB -0.952 41.061 42.059 -0.077 0.000 0.890 315 L HN 0.232 nan 8.230 nan 0.000 0.432 316 A N -0.970 121.984 122.820 0.223 0.000 1.933 316 A HA -0.242 4.078 4.320 0.000 0.000 0.218 316 A C 2.472 180.165 177.584 0.182 0.000 1.175 316 A CA 1.900 54.126 52.037 0.316 0.000 0.628 316 A CB -0.608 18.691 19.000 0.499 0.000 0.814 316 A HN 0.517 nan 8.150 nan 0.000 0.444 317 K N -0.710 119.775 120.400 0.142 0.000 2.097 317 K HA -0.121 4.199 4.320 0.000 0.000 0.205 317 K C 2.255 178.884 176.600 0.049 0.000 1.050 317 K CA 0.884 57.224 56.287 0.088 0.000 0.938 317 K CB -0.093 32.453 32.500 0.076 0.000 0.718 317 K HN 0.332 nan 8.250 nan 0.000 0.442 318 R N 0.562 121.086 120.500 0.039 0.000 2.062 318 R HA -0.059 4.281 4.340 0.000 0.000 0.231 318 R C 2.365 178.649 176.300 -0.026 0.000 1.136 318 R CA 1.031 57.134 56.100 0.005 0.000 0.948 318 R CB -0.672 29.631 30.300 0.005 0.000 0.845 318 R HN 0.261 nan 8.270 nan 0.000 0.430 319 L N 1.206 122.419 121.223 -0.018 0.000 2.291 319 L HA 0.004 4.344 4.340 0.000 0.000 0.214 319 L C 2.689 179.538 176.870 -0.035 0.000 1.120 319 L CA 0.822 55.636 54.840 -0.044 0.000 0.799 319 L CB -0.505 41.535 42.059 -0.033 0.000 0.925 319 L HN 0.203 nan 8.230 nan 0.000 0.446 320 R N 0.750 121.252 120.500 0.004 0.000 2.189 320 R HA -0.100 4.240 4.340 0.000 0.000 0.223 320 R C 1.806 178.077 176.300 -0.048 0.000 1.092 320 R CA 1.551 57.653 56.100 0.005 0.000 0.989 320 R CB -0.315 30.012 30.300 0.045 0.000 0.876 320 R HN 0.367 nan 8.270 nan 0.000 0.457 321 S N -0.581 115.067 115.700 -0.087 0.000 2.554 321 S HA 0.261 4.731 4.470 0.000 0.000 0.226 321 S C 0.577 174.970 174.600 -0.345 0.000 0.980 321 S CA -0.730 57.377 58.200 -0.155 0.000 0.939 321 S CB 0.101 63.247 63.200 -0.090 0.000 0.832 321 S HN 0.160 nan 8.310 nan 0.000 0.486 322 M N 2.215 121.638 119.600 -0.295 0.000 2.274 322 M HA 0.317 4.797 4.480 0.000 0.000 0.344 322 M C -0.760 175.313 176.300 -0.378 0.000 1.161 322 M CA -0.144 54.949 55.300 -0.344 0.000 1.126 322 M CB 0.670 33.128 32.600 -0.237 0.000 1.522 322 M HN 0.280 nan 8.290 nan 0.000 0.461 323 H N 1.064 120.107 119.070 -0.045 0.000 2.623 323 H HA 0.424 4.980 4.556 0.000 0.000 0.299 323 H C -0.928 174.217 175.328 -0.305 0.000 1.052 323 H CA -0.693 55.262 56.048 -0.155 0.000 1.231 323 H CB 0.692 30.477 29.762 0.037 0.000 1.389 323 H HN 0.303 nan 8.280 nan 0.000 0.469 324 V N 4.952 124.643 119.914 -0.372 0.000 2.481 324 V HA 0.315 4.435 4.120 0.000 0.000 0.286 324 V C -0.532 175.180 176.094 -0.638 0.000 1.042 324 V CA -0.397 61.715 62.300 -0.313 0.000 0.928 324 V CB 0.491 32.241 31.823 -0.122 0.000 0.986 324 V HN 0.550 nan 8.190 nan 0.000 0.462 325 F N 4.098 124.097 119.950 0.081 0.000 2.578 325 F HA 0.617 5.144 4.527 0.000 0.000 0.311 325 F C -0.244 175.592 175.800 0.060 0.000 1.094 325 F CA -0.901 57.138 58.000 0.064 0.000 0.923 325 F CB 1.630 40.665 39.000 0.058 0.000 1.230 325 F HN 0.122 nan 8.300 nan 0.000 0.450 326 I N 3.923 124.622 120.570 0.215 0.000 2.354 326 I HA 0.349 4.519 4.170 0.000 0.000 0.292 326 I C -0.924 175.252 176.117 0.098 0.000 0.989 326 I CA -0.665 60.718 61.300 0.139 0.000 1.188 326 I CB 1.613 39.671 38.000 0.096 0.000 1.342 326 I HN 0.404 nan 8.210 nan 0.000 0.457 327 L N 6.410 127.673 121.223 0.067 0.000 2.317 327 L HA 0.470 4.810 4.340 0.000 0.000 0.281 327 L C -0.343 176.465 176.870 -0.102 0.000 1.024 327 L CA -0.106 54.692 54.840 -0.070 0.000 0.810 327 L CB 1.385 43.330 42.059 -0.190 0.000 1.240 327 L HN 0.416 nan 8.230 nan 0.000 0.427 328 D N 2.837 123.150 120.400 -0.144 0.000 2.316 328 D HA 0.090 4.730 4.640 0.000 0.000 0.245 328 D C -0.113 176.066 176.300 -0.202 0.000 1.171 328 D CA 0.319 54.265 54.000 -0.090 0.000 0.856 328 D CB 0.484 41.251 40.800 -0.056 0.000 1.090 328 D HN 0.500 nan 8.370 nan 0.000 0.476 329 Y N 1.431 121.708 120.300 -0.039 0.000 2.466 329 Y HA 0.093 4.643 4.550 0.000 0.000 0.272 329 Y C 0.847 176.718 175.900 -0.047 0.000 1.169 329 Y CA -0.200 57.870 58.100 -0.051 0.000 1.285 329 Y CB 0.416 38.826 38.460 -0.083 0.000 1.078 329 Y HN 0.337 nan 8.280 nan 0.000 0.523 330 D N 1.775 122.207 120.400 0.053 0.000 2.713 330 D HA 0.104 4.744 4.640 0.000 0.000 0.229 330 D C -0.271 176.034 176.300 0.009 0.000 1.136 330 D CA 0.068 54.087 54.000 0.032 0.000 1.010 330 D CB -0.453 40.362 40.800 0.024 0.000 1.084 330 D HN 0.487 nan 8.370 nan 0.000 0.495 331 Q N -1.320 118.485 119.800 0.009 0.000 2.841 331 Q HA 0.293 4.634 4.340 0.000 0.000 0.309 331 Q C -0.819 175.182 176.000 0.002 0.000 0.868 331 Q CA -1.109 54.690 55.803 -0.006 0.000 0.760 331 Q CB 0.050 28.770 28.738 -0.030 0.000 1.454 331 Q HN 0.098 nan 8.270 nan 0.000 0.449 332 S N -0.653 115.044 115.700 -0.005 0.000 2.589 332 S HA 0.235 4.706 4.470 0.000 0.000 0.265 332 S C -1.863 172.735 174.600 -0.003 0.000 1.342 332 S CA -0.363 57.837 58.200 0.000 0.000 1.005 332 S CB 0.487 63.684 63.200 -0.005 0.000 0.909 332 S HN 0.542 nan 8.310 nan 0.000 0.555 333 P HA -0.042 nan 4.420 nan 0.000 0.215 333 P C 1.542 178.831 177.300 -0.018 0.000 1.153 333 P CA 1.933 65.037 63.100 0.006 0.000 0.853 333 P CB -0.253 31.453 31.700 0.011 0.000 0.788 334 A N -0.461 122.346 122.820 -0.022 0.000 1.969 334 A HA -0.024 4.296 4.320 0.000 0.000 0.218 334 A C 2.406 179.964 177.584 -0.043 0.000 1.169 334 A CA 1.862 53.880 52.037 -0.032 0.000 0.635 334 A CB -1.742 17.242 19.000 -0.026 0.000 0.810 334 A HN 0.272 nan 8.150 nan 0.000 0.445 335 G N -0.505 108.269 108.800 -0.042 0.000 2.434 335 G HA2 -0.259 3.701 3.960 0.000 0.000 0.214 335 G HA3 -0.259 3.701 3.960 0.000 0.000 0.214 335 G C 1.611 176.461 174.900 -0.084 0.000 1.202 335 G CA 1.291 46.359 45.100 -0.054 0.000 0.788 335 G HN 0.505 nan 8.290 nan 0.000 0.539 336 C N 0.297 119.535 119.300 -0.102 0.000 2.391 336 C HA -0.071 4.389 4.460 0.000 0.000 0.276 336 C C 2.831 177.730 174.990 -0.151 0.000 1.217 336 C CA 1.040 59.949 59.018 -0.181 0.000 1.766 336 C CB -0.929 26.692 27.740 -0.198 0.000 2.046 336 C HN 0.505 nan 8.230 nan 0.000 0.475 337 R N 1.090 121.532 120.500 -0.096 0.000 2.073 337 R HA -0.146 4.194 4.340 0.000 0.000 0.234 337 R C 1.617 177.866 176.300 -0.084 0.000 1.134 337 R CA 2.123 58.173 56.100 -0.084 0.000 0.952 337 R CB -0.672 29.589 30.300 -0.066 0.000 0.850 337 R HN 0.511 nan 8.270 nan 0.000 0.433 338 D N 0.250 120.604 120.400 -0.076 0.000 2.149 338 D HA -0.069 4.572 4.640 0.000 0.000 0.201 338 D C 1.749 178.003 176.300 -0.076 0.000 0.972 338 D CA 1.316 55.275 54.000 -0.068 0.000 0.835 338 D CB -0.201 40.566 40.800 -0.055 0.000 0.966 338 D HN 0.351 nan 8.370 nan 0.000 0.476 339 A N 0.919 123.685 122.820 -0.090 0.000 1.902 339 A HA -0.139 4.182 4.320 0.000 0.000 0.217 339 A C 2.131 179.653 177.584 -0.105 0.000 1.181 339 A CA 0.949 52.928 52.037 -0.096 0.000 0.623 339 A CB -0.597 18.331 19.000 -0.121 0.000 0.818 339 A HN 0.237 nan 8.150 nan 0.000 0.443 340 L N -0.753 120.398 121.223 -0.120 0.000 2.109 340 L HA 0.008 4.348 4.340 0.000 0.000 0.207 340 L C 2.047 178.854 176.870 -0.105 0.000 1.086 340 L CA 1.316 56.088 54.840 -0.115 0.000 0.760 340 L CB -0.434 41.560 42.059 -0.108 0.000 0.910 340 L HN 0.318 nan 8.230 nan 0.000 0.437 341 L N -0.072 121.095 121.223 -0.093 0.000 2.141 341 L HA -0.195 4.145 4.340 0.000 0.000 0.209 341 L C 2.488 179.305 176.870 -0.087 0.000 1.094 341 L CA 2.066 56.854 54.840 -0.086 0.000 0.763 341 L CB -0.681 41.334 42.059 -0.073 0.000 0.908 341 L HN 0.631 nan 8.230 nan 0.000 0.437 342 Q N -0.222 119.528 119.800 -0.082 0.000 2.123 342 Q HA -0.152 4.188 4.340 0.000 0.000 0.199 342 Q C 2.058 178.002 176.000 -0.094 0.000 0.966 342 Q CA 1.521 57.280 55.803 -0.074 0.000 0.845 342 Q CB -0.708 27.996 28.738 -0.056 0.000 0.907 342 Q HN 0.467 nan 8.270 nan 0.000 0.439 343 L N 0.396 121.549 121.223 -0.117 0.000 2.127 343 L HA -0.146 4.194 4.340 0.000 0.000 0.211 343 L C 2.309 179.009 176.870 -0.284 0.000 1.089 343 L CA 1.564 56.295 54.840 -0.181 0.000 0.757 343 L CB -0.988 40.956 42.059 -0.192 0.000 0.899 343 L HN 0.337 nan 8.230 nan 0.000 0.434 344 T N -0.810 113.612 114.554 -0.220 0.000 2.746 344 T HA -0.161 4.190 4.350 0.000 0.000 0.267 344 T C 2.168 176.772 174.700 -0.159 0.000 1.039 344 T CA 1.649 63.625 62.100 -0.206 0.000 1.142 344 T CB -0.091 68.693 68.868 -0.141 0.000 0.866 344 T HN 0.284 nan 8.240 nan 0.000 0.444 345 S N 0.528 116.158 115.700 -0.117 0.000 2.400 345 S HA -0.047 4.423 4.470 0.000 0.000 0.232 345 S C 1.845 176.399 174.600 -0.076 0.000 1.025 345 S CA 1.127 59.278 58.200 -0.082 0.000 0.993 345 S CB -0.315 62.848 63.200 -0.061 0.000 0.808 345 S HN 0.623 nan 8.310 nan 0.000 0.478 346 G N 0.319 109.063 108.800 -0.092 0.000 3.609 346 G HA2 0.455 4.415 3.960 0.000 0.000 0.280 346 G HA3 0.455 4.415 3.960 0.000 0.000 0.280 346 G C -0.055 174.806 174.900 -0.064 0.000 1.155 346 G CA -0.380 44.688 45.100 -0.053 0.000 0.876 346 G HN 0.285 nan 8.290 nan 0.000 0.535 347 M N 0.712 120.233 119.600 -0.132 0.000 2.367 347 M HA 0.303 4.783 4.480 0.000 0.000 0.339 347 M C -0.062 176.217 176.300 -0.035 0.000 1.177 347 M CA -0.693 54.535 55.300 -0.120 0.000 1.068 347 M CB 2.480 34.935 32.600 -0.241 0.000 1.602 347 M HN -0.216 nan 8.290 nan 0.000 0.457 348 V N 3.137 123.044 119.914 -0.011 0.000 2.529 348 V HA 0.016 4.136 4.120 0.000 0.000 0.292 348 V C 0.151 176.270 176.094 0.042 0.000 1.028 348 V CA 0.056 62.338 62.300 -0.031 0.000 1.074 348 V CB 0.173 31.894 31.823 -0.170 0.000 0.958 348 V HN 0.817 nan 8.190 nan 0.000 0.481 349 Q N 2.350 122.166 119.800 0.026 0.000 2.194 349 Q HA 0.751 5.091 4.340 0.000 0.000 0.245 349 Q C 0.061 176.096 176.000 0.058 0.000 0.993 349 Q CA -0.618 55.202 55.803 0.028 0.000 0.930 349 Q CB 2.150 30.874 28.738 -0.024 0.000 1.238 349 Q HN 0.949 nan 8.270 nan 0.000 0.486 350 T N -2.623 111.963 114.554 0.054 0.000 2.864 350 T HA 0.475 4.826 4.350 0.000 0.000 0.299 350 T C -1.010 173.727 174.700 0.062 0.000 1.166 350 T CA -0.864 61.304 62.100 0.113 0.000 1.007 350 T CB 0.984 69.944 68.868 0.153 0.000 1.219 350 T HN 0.496 nan 8.240 nan 0.000 0.506 351 H N -0.466 118.639 119.070 0.058 0.000 2.508 351 H HA 0.635 5.191 4.556 0.000 0.000 0.358 351 H C 0.510 175.875 175.328 0.062 0.000 1.212 351 H CA -0.149 55.929 56.048 0.050 0.000 1.356 351 H CB 1.189 30.978 29.762 0.044 0.000 1.525 351 H HN 0.728 nan 8.280 nan 0.000 0.578 352 V N -0.620 119.402 119.914 0.179 0.000 2.834 352 V HA 0.272 4.392 4.120 0.000 0.000 0.313 352 V C 0.849 177.031 176.094 0.148 0.000 1.060 352 V CA -0.681 61.706 62.300 0.145 0.000 0.989 352 V CB 1.652 33.532 31.823 0.096 0.000 1.041 352 V HN 0.881 nan 8.190 nan 0.000 0.459 353 T N 1.464 116.105 114.554 0.146 0.000 2.942 353 T HA 0.064 4.414 4.350 0.000 0.000 0.265 353 T C 0.757 175.517 174.700 0.100 0.000 1.062 353 T CA 1.633 63.800 62.100 0.111 0.000 1.139 353 T CB -0.140 68.785 68.868 0.094 0.000 0.883 353 T HN 0.928 nan 8.240 nan 0.000 0.468 354 T N 1.135 115.763 114.554 0.124 0.000 2.930 354 T HA 0.362 4.712 4.350 0.000 0.000 0.290 354 T C -1.886 172.861 174.700 0.078 0.000 1.052 354 T CA -1.606 60.553 62.100 0.098 0.000 1.017 354 T CB 1.876 70.817 68.868 0.122 0.000 1.137 354 T HN -0.155 nan 8.240 nan 0.000 0.511 355 P HA 0.024 nan 4.420 nan 0.000 0.217 355 P C 1.291 178.608 177.300 0.028 0.000 1.151 355 P CA 0.872 63.996 63.100 0.040 0.000 0.828 355 P CB -0.248 31.471 31.700 0.033 0.000 0.788 356 G N -0.512 108.309 108.800 0.034 0.000 3.314 356 G HA2 0.038 3.998 3.960 0.000 0.000 0.238 356 G HA3 0.038 3.998 3.960 0.000 0.000 0.238 356 G C 1.320 176.209 174.900 -0.017 0.000 1.184 356 G CA -0.013 45.097 45.100 0.015 0.000 0.806 356 G HN 0.144 nan 8.290 nan 0.000 0.536 357 S N 0.663 116.350 115.700 -0.022 0.000 2.368 357 S HA -0.054 4.417 4.470 0.000 0.000 0.224 357 S C 2.358 176.814 174.600 -0.240 0.000 1.029 357 S CA 0.327 58.413 58.200 -0.189 0.000 0.988 357 S CB -0.053 63.132 63.200 -0.025 0.000 0.838 357 S HN 0.299 nan 8.310 nan 0.000 0.462 358 I N 2.675 123.179 120.570 -0.110 0.000 2.069 358 I HA -0.141 4.030 4.170 0.000 0.000 0.237 358 I C -0.517 175.543 176.117 -0.095 0.000 1.053 358 I CA 1.618 62.863 61.300 -0.091 0.000 1.311 358 I CB -2.815 35.155 38.000 -0.050 0.000 1.030 358 I HN 0.226 nan 8.210 nan 0.000 0.398 359 P HA -0.112 nan 4.420 nan 0.000 0.216 359 P C 1.699 178.959 177.300 -0.067 0.000 1.153 359 P CA 1.692 64.759 63.100 -0.055 0.000 0.848 359 P CB -0.269 31.411 31.700 -0.034 0.000 0.787 360 T N 1.048 115.547 114.554 -0.092 0.000 2.684 360 T HA -0.132 4.218 4.350 0.000 0.000 0.267 360 T C 2.001 176.629 174.700 -0.120 0.000 1.036 360 T CA 1.353 63.396 62.100 -0.096 0.000 1.148 360 T CB -0.843 67.940 68.868 -0.142 0.000 0.863 360 T HN 0.082 nan 8.240 nan 0.000 0.436 361 I N 0.464 120.913 120.570 -0.202 0.000 2.286 361 I HA -0.203 3.967 4.170 0.000 0.000 0.248 361 I C 2.756 178.818 176.117 -0.093 0.000 1.115 361 I CA 0.697 61.908 61.300 -0.149 0.000 1.392 361 I CB -0.474 37.429 38.000 -0.162 0.000 1.065 361 I HN 0.353 nan 8.210 nan 0.000 0.418 362 C N 1.030 120.278 119.300 -0.086 0.000 2.432 362 C HA -0.184 4.276 4.460 0.000 0.000 0.277 362 C C 2.508 177.472 174.990 -0.043 0.000 1.249 362 C CA 1.233 60.211 59.018 -0.067 0.000 1.725 362 C CB -0.974 26.733 27.740 -0.055 0.000 2.028 362 C HN 0.542 nan 8.230 nan 0.000 0.477 363 D N 0.462 120.845 120.400 -0.029 0.000 2.117 363 D HA -0.134 4.506 4.640 0.000 0.000 0.197 363 D C 1.877 178.185 176.300 0.013 0.000 0.987 363 D CA 0.956 54.953 54.000 -0.006 0.000 0.829 363 D CB -0.762 40.039 40.800 0.001 0.000 0.961 363 D HN 0.400 nan 8.370 nan 0.000 0.460 364 L N 1.112 122.345 121.223 0.016 0.000 1.989 364 L HA -0.149 4.192 4.340 0.000 0.000 0.211 364 L C 2.199 179.108 176.870 0.066 0.000 1.071 364 L CA 2.156 57.030 54.840 0.056 0.000 0.749 364 L CB -0.726 41.372 42.059 0.065 0.000 0.890 364 L HN -0.001 nan 8.230 nan 0.000 0.431 365 A N -0.522 122.291 122.820 -0.011 0.000 1.933 365 A HA -0.199 4.121 4.320 0.000 0.000 0.218 365 A C 2.404 179.992 177.584 0.006 0.000 1.175 365 A CA 1.793 53.790 52.037 -0.067 0.000 0.628 365 A CB -0.550 18.342 19.000 -0.181 0.000 0.814 365 A HN 0.540 nan 8.150 nan 0.000 0.444 366 R N -1.039 119.464 120.500 0.006 0.000 2.075 366 R HA -0.064 4.276 4.340 0.000 0.000 0.232 366 R C 2.244 178.573 176.300 0.048 0.000 1.126 366 R CA 1.766 57.878 56.100 0.020 0.000 0.963 366 R CB -0.679 29.623 30.300 0.004 0.000 0.858 366 R HN 0.503 nan 8.270 nan 0.000 0.435 367 T N 1.026 115.616 114.554 0.059 0.000 2.777 367 T HA -0.144 4.207 4.350 0.000 0.000 0.266 367 T C 1.354 176.103 174.700 0.082 0.000 1.040 367 T CA 1.165 63.299 62.100 0.056 0.000 1.141 367 T CB -0.296 68.603 68.868 0.051 0.000 0.868 367 T HN 0.155 nan 8.240 nan 0.000 0.444 368 F N 2.449 122.379 119.950 -0.033 0.000 2.095 368 F HA -0.027 4.500 4.527 0.000 0.000 0.298 368 F C 2.433 178.191 175.800 -0.069 0.000 1.104 368 F CA 0.985 58.959 58.000 -0.043 0.000 1.232 368 F CB -0.848 38.131 39.000 -0.035 0.000 0.987 368 F HN 0.141 nan 8.300 nan 0.000 0.475 369 A N 0.959 123.956 122.820 0.295 0.000 1.858 369 A HA -0.210 4.110 4.320 0.000 0.000 0.216 369 A C 2.495 180.102 177.584 0.037 0.000 1.190 369 A CA 1.761 53.886 52.037 0.147 0.000 0.617 369 A CB -0.989 18.047 19.000 0.058 0.000 0.827 369 A HN 0.456 nan 8.150 nan 0.000 0.443 370 R N -0.206 120.309 120.500 0.024 0.000 2.083 370 R HA -0.210 4.130 4.340 0.000 0.000 0.237 370 R C 2.196 178.475 176.300 -0.034 0.000 1.137 370 R CA 2.143 58.241 56.100 -0.002 0.000 0.951 370 R CB -0.358 29.944 30.300 0.003 0.000 0.851 370 R HN 0.737 nan 8.270 nan 0.000 0.434 371 E N -0.371 119.793 120.200 -0.060 0.000 2.051 371 E HA -0.109 4.241 4.350 0.000 0.000 0.189 371 E C 1.857 178.366 176.600 -0.152 0.000 0.979 371 E CA 1.070 57.412 56.400 -0.098 0.000 0.803 371 E CB 0.118 29.753 29.700 -0.108 0.000 0.761 371 E HN 0.364 nan 8.360 nan 0.000 0.451 372 M N 0.144 119.592 119.600 -0.254 0.000 2.414 372 M HA 0.196 4.676 4.480 0.000 0.000 0.251 372 M C 0.936 177.098 176.300 -0.229 0.000 1.116 372 M CA 0.038 55.144 55.300 -0.323 0.000 1.056 372 M CB 1.124 33.325 32.600 -0.664 0.000 1.388 372 M HN -0.008 nan 8.290 nan 0.000 0.487 373 G N 0.586 109.311 108.800 -0.125 0.000 2.491 373 G HA2 0.164 4.124 3.960 0.000 0.000 0.242 373 G HA3 0.164 4.124 3.960 0.000 0.000 0.242 373 G C 0.297 175.152 174.900 -0.075 0.000 1.266 373 G CA 0.101 45.154 45.100 -0.078 0.000 0.844 373 G HN 0.514 nan 8.290 nan 0.000 0.571 374 E N -0.726 119.437 120.200 -0.061 0.000 1.314 374 E HA 0.285 4.635 4.350 0.000 0.000 0.200 374 E C 0.183 176.774 176.600 -0.015 0.000 0.874 374 E CA 0.588 56.965 56.400 -0.038 0.000 0.958 374 E CB -0.329 29.337 29.700 -0.056 0.000 4.488 374 E HN 1.200 nan 8.360 nan 0.000 0.638 375 A N 0.000 122.806 122.820 -0.024 0.000 2.254 375 A HA 0.000 4.320 4.320 0.000 0.000 0.244 375 A CA 0.000 nan 52.037 nan 0.000 0.836 375 A CB 0.000 19.000 19.000 0.000 0.000 0.831 375 A HN 0.000 nan 8.150 nan 0.000 0.486