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 1t61_1_E DATA FIRST_RESID 5 DATA SEQUENCE GFLVTRHSQT TDDPQcPPGT KILYHGYSLL YVQGNERAHG QDLGTAGScL DATA SEQUENCE RKFSTMPFLF cNINNVcNFA SRNDYSYWLS TPEPMPMSMA PITGENIRPF DATA SEQUENCE ISRcAVcEAP AMVMAVHSQT IQIPQcPTGW SSLWIGYSFV MHTSAGAEGS DATA SEQUENCE GQALASPGSc LEEFRSAPFI EcHGRGTcNY YANAYSFWLA TIERSEMFKK DATA SEQUENCE PTPSTLKAGE LRTHVSRcQV cMRR 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 5 G C 0.000 174.671 174.900 -0.381 0.000 0.946 5 G CA 0.000 44.894 45.100 -0.343 0.000 0.502 6 F N 1.117 121.068 119.950 0.001 0.000 2.371 6 F HA 0.731 5.259 4.527 0.002 0.000 0.329 6 F C 0.837 176.645 175.800 0.012 0.000 1.107 6 F CA -0.756 57.248 58.000 0.007 0.000 1.137 6 F CB 1.384 40.381 39.000 -0.005 0.000 1.214 6 F HN 0.111 nan 8.300 nan 0.000 0.536 7 L N 2.140 123.486 121.223 0.206 0.000 2.354 7 L HA 0.764 5.105 4.340 0.001 0.000 0.269 7 L C -1.042 175.899 176.870 0.119 0.000 1.005 7 L CA -1.110 53.805 54.840 0.124 0.000 0.819 7 L CB 2.139 44.252 42.059 0.089 0.000 1.311 7 L HN 0.291 nan 8.230 nan 0.000 0.423 8 V N 0.474 120.441 119.914 0.089 0.000 2.709 8 V HA 0.524 4.645 4.120 0.001 0.000 0.308 8 V C -0.334 175.810 176.094 0.083 0.000 1.062 8 V CA -0.480 61.886 62.300 0.109 0.000 0.901 8 V CB 2.195 34.092 31.823 0.124 0.000 1.003 8 V HN 0.771 nan 8.190 nan 0.000 0.425 9 T N 4.675 119.303 114.554 0.123 0.000 2.829 9 T HA 0.630 4.980 4.350 0.001 0.000 0.280 9 T C -0.449 174.283 174.700 0.053 0.000 0.999 9 T CA -0.542 61.570 62.100 0.020 0.000 0.983 9 T CB 1.555 70.437 68.868 0.023 0.000 0.968 9 T HN 0.663 nan 8.240 nan 0.000 0.446 10 R N 1.488 121.883 120.500 -0.174 0.000 2.686 10 R HA 0.420 4.761 4.340 0.001 0.000 0.286 10 R C -1.249 174.778 176.300 -0.455 0.000 0.969 10 R CA -0.702 55.239 56.100 -0.265 0.000 0.898 10 R CB 0.995 31.144 30.300 -0.252 0.000 1.183 10 R HN 0.675 nan 8.270 nan 0.000 0.456 11 H N 1.717 120.725 119.070 -0.103 0.000 2.539 11 H HA 0.123 4.680 4.556 0.001 0.000 0.332 11 H C 0.641 175.922 175.328 -0.078 0.000 1.031 11 H CA -0.208 55.822 56.048 -0.029 0.000 1.206 11 H CB 2.388 32.176 29.762 0.044 0.000 1.446 11 H HN 0.792 nan 8.280 nan 0.000 0.496 12 S N 2.238 117.967 115.700 0.047 0.000 2.406 12 S HA -0.135 4.336 4.470 0.001 0.000 0.228 12 S C 0.762 175.381 174.600 0.031 0.000 1.020 12 S CA 0.574 58.775 58.200 0.002 0.000 0.965 12 S CB 0.074 63.272 63.200 -0.004 0.000 0.798 12 S HN 0.774 nan 8.310 nan 0.000 0.488 13 Q N 0.954 120.805 119.800 0.085 0.000 2.503 13 Q HA -0.154 4.187 4.340 0.001 0.000 0.267 13 Q C 0.068 176.097 176.000 0.048 0.000 1.030 13 Q CA 0.974 56.824 55.803 0.078 0.000 1.041 13 Q CB -2.517 26.254 28.738 0.054 0.000 1.406 13 Q HN 0.944 nan 8.270 nan 0.000 0.524 14 T N -6.478 108.099 114.554 0.038 0.000 2.754 14 T HA 0.438 4.789 4.350 0.001 0.000 0.296 14 T C 0.900 175.601 174.700 0.001 0.000 1.205 14 T CA -0.158 61.945 62.100 0.005 0.000 1.009 14 T CB 1.381 70.240 68.868 -0.015 0.000 1.368 14 T HN 0.096 nan 8.240 nan 0.000 0.509 15 T N -1.641 112.896 114.554 -0.028 0.000 3.118 15 T HA 0.164 4.515 4.350 0.001 0.000 0.260 15 T C 0.030 174.699 174.700 -0.052 0.000 1.139 15 T CA 0.207 62.286 62.100 -0.035 0.000 1.085 15 T CB -0.463 68.371 68.868 -0.056 0.000 0.934 15 T HN 0.602 nan 8.240 nan 0.000 0.518 16 D N 2.435 122.804 120.400 -0.052 0.000 2.225 16 D HA 0.260 4.901 4.640 0.001 0.000 0.249 16 D C -0.464 175.787 176.300 -0.081 0.000 1.052 16 D CA -0.438 53.519 54.000 -0.072 0.000 0.909 16 D CB 0.980 41.743 40.800 -0.061 0.000 1.186 16 D HN 0.195 nan 8.370 nan 0.000 0.431 17 D N 2.295 122.612 120.400 -0.139 0.000 2.425 17 D HA 0.117 4.758 4.640 0.001 0.000 0.247 17 D C -1.801 174.465 176.300 -0.058 0.000 1.147 17 D CA -0.725 53.181 54.000 -0.157 0.000 0.879 17 D CB 0.558 41.046 40.800 -0.520 0.000 1.179 17 D HN 0.121 nan 8.370 nan 0.000 0.456 18 P HA 0.072 nan 4.420 nan 0.000 0.274 18 P C -0.449 176.891 177.300 0.065 0.000 1.237 18 P CA -0.593 62.507 63.100 0.000 0.000 0.793 18 P CB 1.052 32.721 31.700 -0.052 0.000 0.977 19 Q N 0.314 120.131 119.800 0.029 0.000 2.230 19 Q HA 0.245 4.586 4.340 0.001 0.000 0.248 19 Q C -0.111 175.913 176.000 0.039 0.000 0.915 19 Q CA -0.324 55.514 55.803 0.059 0.000 0.900 19 Q CB 0.948 29.709 28.738 0.037 0.000 1.229 19 Q HN 0.479 nan 8.270 nan 0.000 0.439 20 c N 4.362 122.987 118.600 0.042 0.000 2.662 20 c HA 0.197 4.768 4.570 0.001 0.000 0.420 20 c C -1.424 172.710 174.090 0.074 0.000 1.314 20 c CA -0.709 55.642 56.329 0.035 0.000 1.963 20 c CB -0.429 42.089 42.510 0.013 0.000 2.686 20 c HN 0.628 nan 8.230 nan 0.000 0.609 21 P HA 0.145 nan 4.420 nan 0.000 0.271 21 P C -2.509 174.853 177.300 0.103 0.000 1.233 21 P CA -0.846 62.352 63.100 0.162 0.000 0.789 21 P CB -0.388 31.476 31.700 0.272 0.000 0.951 22 P HA -0.012 nan 4.420 nan 0.000 0.266 22 P C 0.852 178.181 177.300 0.048 0.000 1.195 22 P CA 0.991 64.128 63.100 0.060 0.000 0.768 22 P CB -0.045 31.688 31.700 0.055 0.000 0.838 23 G N 1.385 110.206 108.800 0.036 0.000 2.176 23 G HA2 -0.174 3.787 3.960 0.001 0.000 0.253 23 G HA3 -0.174 3.787 3.960 0.001 0.000 0.253 23 G C 0.161 175.080 174.900 0.030 0.000 0.979 23 G CA 0.367 45.483 45.100 0.026 0.000 0.641 23 G HN 0.957 nan 8.290 nan 0.000 0.530 24 T N -2.066 112.511 114.554 0.039 0.000 2.906 24 T HA 0.731 5.082 4.350 0.001 0.000 0.295 24 T C -0.562 174.155 174.700 0.028 0.000 1.061 24 T CA -0.102 62.021 62.100 0.039 0.000 1.000 24 T CB 2.452 71.351 68.868 0.051 0.000 1.103 24 T HN 0.928 nan 8.240 nan 0.000 0.486 25 K N 1.717 122.129 120.400 0.020 0.000 2.270 25 K HA 0.671 4.992 4.320 0.001 0.000 0.255 25 K C -0.613 175.979 176.600 -0.013 0.000 0.936 25 K CA -1.107 55.186 56.287 0.010 0.000 0.809 25 K CB 1.731 34.240 32.500 0.015 0.000 1.131 25 K HN 0.522 nan 8.250 nan 0.000 0.427 26 I N 3.482 124.035 120.570 -0.028 0.000 2.752 26 I HA -0.092 4.078 4.170 0.001 0.000 0.287 26 I C 0.251 176.332 176.117 -0.060 0.000 1.188 26 I CA -0.079 61.167 61.300 -0.089 0.000 1.427 26 I CB 0.291 38.234 38.000 -0.096 0.000 1.365 26 I HN 0.859 nan 8.210 nan 0.000 0.585 27 L N 6.464 127.627 121.223 -0.100 0.000 2.519 27 L HA 0.261 4.602 4.340 0.001 0.000 0.194 27 L C -0.686 176.250 176.870 0.110 0.000 1.072 27 L CA -0.214 54.638 54.840 0.020 0.000 0.845 27 L CB -0.050 42.042 42.059 0.055 0.000 1.138 27 L HN 0.744 nan 8.230 nan 0.000 0.487 28 Y N -2.554 117.673 120.300 -0.122 0.000 2.702 28 Y HA 0.547 5.098 4.550 0.002 0.000 0.336 28 Y C -1.195 174.577 175.900 -0.215 0.000 1.203 28 Y CA -1.513 56.528 58.100 -0.099 0.000 1.072 28 Y CB 0.644 39.100 38.460 -0.006 0.000 1.327 28 Y HN -0.061 nan 8.280 nan 0.000 0.456 29 H N 0.256 119.421 119.070 0.159 0.000 2.616 29 H HA 0.900 5.456 4.556 0.001 0.000 0.353 29 H C 0.168 175.591 175.328 0.158 0.000 1.170 29 H CA -0.057 56.009 56.048 0.030 0.000 1.212 29 H CB 2.134 31.883 29.762 -0.022 0.000 1.653 29 H HN 1.101 nan 8.280 nan 0.000 0.537 30 G N -0.297 108.607 108.800 0.172 0.000 2.578 30 G HA2 0.255 4.216 3.960 0.001 0.000 0.302 30 G HA3 0.255 4.216 3.960 0.001 0.000 0.302 30 G C -1.949 172.928 174.900 -0.039 0.000 1.243 30 G CA -0.722 44.454 45.100 0.126 0.000 0.843 30 G HN 0.412 nan 8.290 nan 0.000 0.486 31 Y N 0.479 121.002 120.300 0.370 0.000 2.387 31 Y HA 0.554 5.105 4.550 0.001 0.000 0.336 31 Y C 0.667 176.928 175.900 0.602 0.000 1.067 31 Y CA -0.560 57.793 58.100 0.421 0.000 1.114 31 Y CB 2.333 41.018 38.460 0.374 0.000 1.208 31 Y HN 0.270 nan 8.280 nan 0.000 0.458 32 S N 3.843 119.981 115.700 0.730 0.000 2.498 32 S HA 0.149 4.620 4.470 0.001 0.000 0.314 32 S C -0.531 174.413 174.600 0.574 0.000 1.141 32 S CA -0.388 58.191 58.200 0.632 0.000 1.087 32 S CB -0.484 63.012 63.200 0.493 0.000 1.178 32 S HN 0.422 nan 8.310 nan 0.000 0.533 33 L N 5.054 126.452 121.223 0.291 0.000 2.281 33 L HA 0.387 4.727 4.340 0.001 0.000 0.285 33 L C 0.564 177.351 176.870 -0.138 0.000 1.074 33 L CA -0.040 54.636 54.840 -0.273 0.000 0.817 33 L CB 0.835 42.632 42.059 -0.438 0.000 1.168 33 L HN 0.536 nan 8.230 nan 0.000 0.434 34 L N 6.182 127.302 121.223 -0.171 0.000 2.130 34 L HA 0.307 4.648 4.340 0.001 0.000 0.200 34 L C -0.414 176.479 176.870 0.039 0.000 1.075 34 L CA 1.000 55.801 54.840 -0.064 0.000 0.768 34 L CB -0.116 41.879 42.059 -0.107 0.000 0.933 34 L HN 0.783 nan 8.230 nan 0.000 0.451 35 Y N -2.821 117.344 120.300 -0.224 0.000 2.779 35 Y HA 0.544 5.094 4.550 0.001 0.000 0.340 35 Y C -1.161 174.727 175.900 -0.019 0.000 1.252 35 Y CA -1.551 56.453 58.100 -0.161 0.000 1.072 35 Y CB 0.177 38.551 38.460 -0.144 0.000 1.343 35 Y HN -0.090 nan 8.280 nan 0.000 0.450 36 V N -0.518 119.424 119.914 0.046 0.000 3.074 36 V HA 0.794 4.915 4.120 0.001 0.000 0.314 36 V C -1.249 174.941 176.094 0.160 0.000 1.117 36 V CA -0.931 61.392 62.300 0.038 0.000 1.014 36 V CB 1.890 33.632 31.823 -0.136 0.000 1.057 36 V HN 1.069 nan 8.190 nan 0.000 0.438 37 Q N 0.561 120.514 119.800 0.256 0.000 2.294 37 Q HA 0.674 5.015 4.340 0.001 0.000 0.264 37 Q C -0.632 175.582 176.000 0.356 0.000 0.992 37 Q CA -0.224 55.754 55.803 0.291 0.000 0.747 37 Q CB 1.634 30.564 28.738 0.319 0.000 1.262 37 Q HN 1.359 nan 8.270 nan 0.000 0.452 38 G N 2.836 111.745 108.800 0.182 0.000 2.530 38 G HA2 0.269 4.230 3.960 0.001 0.000 0.316 38 G HA3 0.269 4.230 3.960 0.001 0.000 0.316 38 G C -0.220 174.734 174.900 0.089 0.000 1.298 38 G CA -0.512 44.715 45.100 0.213 0.000 0.948 38 G HN 0.955 nan 8.290 nan 0.000 0.486 39 N N 2.119 120.847 118.700 0.047 0.000 2.727 39 N HA -0.237 4.504 4.740 0.001 0.000 0.249 39 N C 0.524 176.043 175.510 0.016 0.000 1.048 39 N CA 0.979 54.001 53.050 -0.046 0.000 0.714 39 N CB -0.395 38.000 38.487 -0.152 0.000 0.959 39 N HN 0.929 nan 8.380 nan 0.000 0.544 40 E N -3.552 116.703 120.200 0.091 0.000 3.801 40 E HA -0.281 4.069 4.350 0.001 0.000 0.319 40 E C 0.044 176.677 176.600 0.055 0.000 0.784 40 E CA 1.083 57.535 56.400 0.086 0.000 1.183 40 E CB -0.968 28.763 29.700 0.052 0.000 1.601 40 E HN 0.608 nan 8.360 nan 0.000 0.441 41 R N 1.304 121.835 120.500 0.052 0.000 2.295 41 R HA 0.583 4.924 4.340 0.001 0.000 0.324 41 R C -0.604 175.740 176.300 0.072 0.000 0.968 41 R CA 0.339 56.458 56.100 0.031 0.000 0.837 41 R CB 1.175 31.473 30.300 -0.003 0.000 1.133 41 R HN 0.159 nan 8.270 nan 0.000 0.450 42 A N 3.440 126.305 122.820 0.075 0.000 2.327 42 A HA 0.444 4.764 4.320 0.001 0.000 0.283 42 A C -1.084 176.585 177.584 0.140 0.000 1.127 42 A CA -0.292 51.837 52.037 0.154 0.000 0.810 42 A CB 0.427 19.482 19.000 0.093 0.000 1.066 42 A HN 0.867 nan 8.150 nan 0.000 0.492 43 H N 0.357 119.469 119.070 0.069 0.000 3.096 43 H HA 0.548 5.105 4.556 0.001 0.000 0.335 43 H C -0.020 175.333 175.328 0.042 0.000 0.990 43 H CA 0.250 56.292 56.048 -0.009 0.000 1.393 43 H CB 0.910 30.637 29.762 -0.058 0.000 1.742 43 H HN 0.887 nan 8.280 nan 0.000 0.501 44 G N 2.438 110.995 108.800 -0.405 0.000 2.521 44 G HA2 0.463 4.423 3.960 0.001 0.000 0.323 44 G HA3 0.463 4.423 3.960 0.001 0.000 0.323 44 G C -1.108 173.530 174.900 -0.436 0.000 1.211 44 G CA -0.720 44.196 45.100 -0.308 0.000 0.979 44 G HN 0.533 nan 8.290 nan 0.000 0.490 45 Q N 0.848 120.525 119.800 -0.204 0.000 2.339 45 Q HA 0.169 4.510 4.340 0.001 0.000 0.268 45 Q C -0.839 175.143 176.000 -0.030 0.000 1.027 45 Q CA -0.591 55.143 55.803 -0.115 0.000 0.759 45 Q CB 2.088 30.796 28.738 -0.051 0.000 1.244 45 Q HN 0.768 nan 8.270 nan 0.000 0.464 46 D N 3.083 123.476 120.400 -0.012 0.000 2.531 46 D HA -0.070 4.570 4.640 0.001 0.000 0.239 46 D C 0.883 177.248 176.300 0.108 0.000 1.144 46 D CA 0.215 54.234 54.000 0.031 0.000 0.869 46 D CB 0.954 41.777 40.800 0.038 0.000 1.160 46 D HN 0.568 nan 8.370 nan 0.000 0.484 47 L N 3.444 124.750 121.223 0.137 0.000 2.450 47 L HA -0.073 4.268 4.340 0.001 0.000 0.224 47 L C 2.250 179.342 176.870 0.370 0.000 1.149 47 L CA 0.910 55.895 54.840 0.242 0.000 0.816 47 L CB -0.167 41.986 42.059 0.157 0.000 0.932 47 L HN 0.512 nan 8.230 nan 0.000 0.449 48 G N -0.905 108.048 108.800 0.255 0.000 3.042 48 G HA2 0.004 3.965 3.960 0.001 0.000 0.212 48 G HA3 0.004 3.965 3.960 0.001 0.000 0.212 48 G C 0.668 175.679 174.900 0.185 0.000 1.166 48 G CA 0.465 45.710 45.100 0.241 0.000 0.767 48 G HN 0.358 nan 8.290 nan 0.000 0.546 49 T N -3.559 111.098 114.554 0.171 0.000 2.940 49 T HA 0.626 4.977 4.350 0.001 0.000 0.288 49 T C 1.453 176.239 174.700 0.143 0.000 1.033 49 T CA 0.149 62.331 62.100 0.137 0.000 1.033 49 T CB 1.996 70.931 68.868 0.112 0.000 1.079 49 T HN 0.098 nan 8.240 nan 0.000 0.496 50 A N 1.048 123.945 122.820 0.128 0.000 2.125 50 A HA 0.188 4.509 4.320 0.001 0.000 0.219 50 A C 2.293 180.001 177.584 0.207 0.000 1.156 50 A CA 1.505 53.633 52.037 0.151 0.000 0.671 50 A CB -1.464 17.645 19.000 0.181 0.000 0.794 50 A HN 1.139 nan 8.150 nan 0.000 0.459 51 G N -0.084 108.815 108.800 0.165 0.000 2.471 51 G HA2 -0.093 3.868 3.960 0.001 0.000 0.219 51 G HA3 -0.093 3.868 3.960 0.001 0.000 0.219 51 G C 1.560 176.552 174.900 0.153 0.000 1.125 51 G CA 1.277 46.466 45.100 0.148 0.000 0.775 51 G HN 0.874 nan 8.290 nan 0.000 0.548 52 S N -1.883 113.929 115.700 0.187 0.000 2.631 52 S HA 0.206 4.677 4.470 0.001 0.000 0.217 52 S C 0.463 175.270 174.600 0.345 0.000 0.958 52 S CA -0.344 57.990 58.200 0.224 0.000 0.920 52 S CB -0.278 63.080 63.200 0.264 0.000 0.776 52 S HN 0.165 nan 8.310 nan 0.000 0.517 53 c N 2.387 121.178 118.600 0.319 0.000 2.386 53 c HA 0.613 5.183 4.570 0.001 0.000 0.318 53 c C -0.493 173.882 174.090 0.476 0.000 1.128 53 c CA -1.020 55.529 56.329 0.367 0.000 1.438 53 c CB -0.860 41.752 42.510 0.170 0.000 1.987 53 c HN 0.635 nan 8.230 nan 0.000 0.426 54 L N 6.395 127.923 121.223 0.508 0.000 2.309 54 L HA 0.493 4.833 4.340 0.001 0.000 0.282 54 L C 1.364 178.532 176.870 0.498 0.000 1.036 54 L CA -0.437 54.685 54.840 0.472 0.000 0.806 54 L CB 1.318 43.678 42.059 0.502 0.000 1.220 54 L HN 0.707 nan 8.230 nan 0.000 0.429 55 R N 1.281 121.973 120.500 0.320 0.000 2.120 55 R HA -0.044 4.296 4.340 0.001 0.000 0.234 55 R C -0.077 176.453 176.300 0.384 0.000 1.123 55 R CA 1.130 57.392 56.100 0.270 0.000 0.975 55 R CB -0.049 30.294 30.300 0.071 0.000 0.866 55 R HN 0.501 nan 8.270 nan 0.000 0.446 56 K N 0.372 120.993 120.400 0.369 0.000 2.324 56 K HA 0.222 4.543 4.320 0.001 0.000 0.253 56 K C -1.314 175.437 176.600 0.252 0.000 0.932 56 K CA -0.767 55.712 56.287 0.320 0.000 0.799 56 K CB 2.067 34.669 32.500 0.169 0.000 1.154 56 K HN -0.162 nan 8.250 nan 0.000 0.425 57 F N 1.253 121.060 119.950 -0.239 0.000 2.397 57 F HA 0.512 5.039 4.527 0.001 0.000 0.331 57 F C -0.226 175.379 175.800 -0.326 0.000 1.090 57 F CA 0.040 57.673 58.000 -0.611 0.000 1.065 57 F CB 1.577 39.700 39.000 -1.461 0.000 1.184 57 F HN 0.454 nan 8.300 nan 0.000 0.499 58 S N 2.122 116.956 115.700 -1.444 0.000 2.542 58 S HA 0.223 4.694 4.470 0.001 0.000 0.276 58 S C 0.333 174.346 174.600 -0.978 0.000 1.148 58 S CA -0.073 57.587 58.200 -0.901 0.000 0.886 58 S CB 1.025 64.075 63.200 -0.250 0.000 1.109 58 S HN 0.942 nan 8.310 nan 0.000 0.458 59 T N 0.959 115.161 114.554 -0.586 0.000 3.007 59 T HA 0.104 4.455 4.350 0.001 0.000 0.270 59 T C 0.623 175.229 174.700 -0.157 0.000 1.107 59 T CA 0.903 62.840 62.100 -0.273 0.000 1.118 59 T CB -0.253 68.534 68.868 -0.135 0.000 0.889 59 T HN 0.430 nan 8.240 nan 0.000 0.506 60 M N 2.634 122.126 119.600 -0.179 0.000 1.949 60 M HA 0.386 4.867 4.480 0.001 0.000 0.234 60 M C -2.666 173.600 176.300 -0.057 0.000 0.855 60 M CA -2.980 52.178 55.300 -0.236 0.000 0.800 60 M CB 1.927 34.296 32.600 -0.384 0.000 1.697 60 M HN -0.217 nan 8.290 nan 0.000 0.357 61 P HA 0.163 nan 4.420 nan 0.000 0.255 61 P C -0.738 176.731 177.300 0.282 0.000 1.301 61 P CA 0.375 63.583 63.100 0.181 0.000 0.817 61 P CB -0.522 31.340 31.700 0.270 0.000 1.259 62 F N -0.305 119.759 119.950 0.190 0.000 2.685 62 F HA 0.721 5.249 4.527 0.001 0.000 0.315 62 F C -1.550 174.406 175.800 0.261 0.000 1.126 62 F CA -1.904 56.202 58.000 0.176 0.000 0.950 62 F CB 0.530 39.619 39.000 0.148 0.000 1.360 62 F HN -0.272 nan 8.300 nan 0.000 0.469 63 L N 0.347 121.812 121.223 0.403 0.000 2.341 63 L HA 0.922 5.263 4.340 0.001 0.000 0.254 63 L C -1.193 175.897 176.870 0.367 0.000 1.040 63 L CA -1.408 53.598 54.840 0.277 0.000 0.837 63 L CB 1.604 43.752 42.059 0.148 0.000 1.425 63 L HN 0.845 nan 8.230 nan 0.000 0.414 64 F N -1.725 118.349 119.950 0.208 0.000 2.577 64 F HA 0.934 5.462 4.527 0.001 0.000 0.318 64 F C -0.787 175.075 175.800 0.102 0.000 1.065 64 F CA -1.331 56.765 58.000 0.159 0.000 0.929 64 F CB 1.410 40.506 39.000 0.159 0.000 1.237 64 F HN 0.654 nan 8.300 nan 0.000 0.468 65 c N 2.666 121.445 118.600 0.299 0.000 2.563 65 c HA 0.677 5.248 4.570 0.001 0.000 0.314 65 c C -0.362 173.858 174.090 0.217 0.000 1.199 65 c CA -0.688 55.745 56.329 0.174 0.000 1.564 65 c CB 1.229 43.796 42.510 0.095 0.000 2.173 65 c HN 0.980 nan 8.230 nan 0.000 0.485 66 N N 0.829 119.630 118.700 0.169 0.000 2.563 66 N HA 0.466 5.206 4.740 0.001 0.000 0.288 66 N C 0.598 176.156 175.510 0.081 0.000 1.246 66 N CA -1.177 51.956 53.050 0.138 0.000 0.946 66 N CB 0.204 38.781 38.487 0.150 0.000 1.213 66 N HN 0.728 nan 8.380 nan 0.000 0.578 67 I N -3.746 116.862 120.570 0.062 0.000 2.700 67 I HA 0.005 4.176 4.170 0.001 0.000 0.261 67 I C 0.274 176.412 176.117 0.036 0.000 1.219 67 I CA 1.050 62.375 61.300 0.042 0.000 1.463 67 I CB -0.477 37.542 38.000 0.032 0.000 1.092 67 I HN 0.255 nan 8.210 nan 0.000 0.452 68 N N 1.893 120.617 118.700 0.040 0.000 2.383 68 N HA -0.064 4.676 4.740 0.001 0.000 0.192 68 N C 0.173 175.699 175.510 0.028 0.000 1.141 68 N CA 0.272 53.341 53.050 0.031 0.000 0.851 68 N CB -0.488 38.018 38.487 0.032 0.000 0.976 68 N HN 0.455 nan 8.380 nan 0.000 0.465 69 N N 0.172 118.891 118.700 0.033 0.000 2.758 69 N HA -0.170 4.571 4.740 0.001 0.000 0.248 69 N C -1.381 174.141 175.510 0.020 0.000 1.076 69 N CA 0.301 53.367 53.050 0.026 0.000 0.696 69 N CB -1.036 37.462 38.487 0.018 0.000 0.979 69 N HN -0.104 nan 8.380 nan 0.000 0.550 70 V N 1.208 121.137 119.914 0.026 0.000 2.540 70 V HA 0.474 4.595 4.120 0.001 0.000 0.302 70 V C 0.519 176.611 176.094 -0.004 0.000 1.035 70 V CA -0.662 61.644 62.300 0.009 0.000 0.873 70 V CB 2.003 33.834 31.823 0.015 0.000 0.992 70 V HN 0.303 nan 8.190 nan 0.000 0.428 71 c N 4.041 122.614 118.600 -0.045 0.000 2.435 71 c HA 0.583 5.154 4.570 0.001 0.000 0.333 71 c C 0.047 174.010 174.090 -0.212 0.000 1.202 71 c CA -0.964 55.297 56.329 -0.114 0.000 1.830 71 c CB 1.080 43.548 42.510 -0.070 0.000 2.326 71 c HN 0.839 nan 8.230 nan 0.000 0.507 72 N N 1.143 119.544 118.700 -0.497 0.000 2.314 72 N HA 0.499 5.239 4.740 0.001 0.000 0.294 72 N C -1.543 173.693 175.510 -0.457 0.000 1.029 72 N CA -0.280 52.463 53.050 -0.513 0.000 0.845 72 N CB 1.998 40.078 38.487 -0.678 0.000 1.321 72 N HN 0.679 nan 8.380 nan 0.000 0.481 73 F N 2.054 121.806 119.950 -0.330 0.000 2.467 73 F HA 0.488 5.016 4.527 0.001 0.000 0.336 73 F C 0.660 176.345 175.800 -0.191 0.000 1.123 73 F CA -0.776 57.076 58.000 -0.247 0.000 0.964 73 F CB 0.966 39.862 39.000 -0.173 0.000 1.136 73 F HN 0.685 nan 8.300 nan 0.000 0.447 74 A N 3.695 125.967 122.820 -0.914 0.000 2.704 74 A HA -0.240 4.081 4.320 0.001 0.000 0.299 74 A C 0.949 178.274 177.584 -0.431 0.000 1.507 74 A CA 1.342 52.892 52.037 -0.810 0.000 0.776 74 A CB -2.205 16.041 19.000 -1.256 0.000 1.027 74 A HN 0.803 nan 8.150 nan 0.000 0.475 75 S N -2.018 113.529 115.700 -0.255 0.000 2.520 75 S HA 0.192 4.663 4.470 0.001 0.000 0.219 75 S C 1.296 175.865 174.600 -0.051 0.000 1.028 75 S CA 0.574 58.692 58.200 -0.137 0.000 0.921 75 S CB 0.362 63.500 63.200 -0.103 0.000 0.844 75 S HN 0.773 nan 8.310 nan 0.000 0.495 76 R N 1.337 121.840 120.500 0.005 0.000 2.261 76 R HA 0.379 4.720 4.340 0.001 0.000 0.116 76 R C -0.696 175.576 176.300 -0.048 0.000 1.533 76 R CA -0.378 55.746 56.100 0.040 0.000 1.423 76 R CB 0.328 30.736 30.300 0.179 0.000 1.225 76 R HN 0.052 nan 8.270 nan 0.000 0.476 77 N N 1.296 119.969 118.700 -0.046 0.000 2.672 77 N HA 0.185 4.926 4.740 0.001 0.000 0.295 77 N C -1.669 173.733 175.510 -0.181 0.000 1.924 77 N CA -0.072 52.884 53.050 -0.157 0.000 0.851 77 N CB 1.004 39.409 38.487 -0.136 0.000 1.281 77 N HN 0.324 nan 8.380 nan 0.000 0.494 78 D N 0.200 120.530 120.400 -0.117 0.000 2.387 78 D HA 0.406 5.046 4.640 0.001 0.000 0.255 78 D C -0.193 176.071 176.300 -0.061 0.000 1.081 78 D CA 0.154 54.197 54.000 0.072 0.000 0.994 78 D CB 1.121 42.069 40.800 0.246 0.000 1.127 78 D HN 0.082 nan 8.370 nan 0.000 0.513 79 Y N -0.820 119.582 120.300 0.169 0.000 2.605 79 Y HA 0.481 5.032 4.550 0.002 0.000 0.343 79 Y C 0.216 176.116 175.900 -0.000 0.000 1.036 79 Y CA -1.051 57.045 58.100 -0.006 0.000 1.065 79 Y CB 1.715 40.092 38.460 -0.138 0.000 1.288 79 Y HN 0.224 nan 8.280 nan 0.000 0.481 80 S N -0.079 115.570 115.700 -0.084 0.000 2.540 80 S HA 0.785 5.256 4.470 0.001 0.000 0.275 80 S C -1.954 172.392 174.600 -0.423 0.000 1.123 80 S CA -0.841 57.297 58.200 -0.103 0.000 0.907 80 S CB 1.145 64.439 63.200 0.156 0.000 1.081 80 S HN 0.503 nan 8.310 nan 0.000 0.476 81 Y N 0.421 120.467 120.300 -0.424 0.000 2.425 81 Y HA 0.700 5.251 4.550 0.002 0.000 0.344 81 Y C -1.048 174.621 175.900 -0.385 0.000 0.969 81 Y CA -0.609 57.319 58.100 -0.287 0.000 1.052 81 Y CB 1.579 39.667 38.460 -0.622 0.000 1.215 81 Y HN 0.794 nan 8.280 nan 0.000 0.451 82 W N 3.041 124.489 121.300 0.246 0.000 2.936 82 W HA 0.665 5.325 4.660 0.001 0.000 0.338 82 W C -1.169 175.494 176.519 0.241 0.000 1.121 82 W CA -0.971 56.517 57.345 0.238 0.000 1.209 82 W CB 1.024 30.655 29.460 0.285 0.000 1.420 82 W HN 0.237 nan 8.180 nan 0.000 0.516 83 L N 2.890 124.350 121.223 0.395 0.000 2.461 83 L HA 0.254 4.595 4.340 0.001 0.000 0.272 83 L C 0.922 177.974 176.870 0.304 0.000 1.197 83 L CA 0.289 55.299 54.840 0.283 0.000 0.836 83 L CB 0.375 42.520 42.059 0.142 0.000 1.105 83 L HN 0.616 nan 8.230 nan 0.000 0.477 84 S N 0.140 115.991 115.700 0.251 0.000 2.739 84 S HA 0.706 5.177 4.470 0.001 0.000 0.306 84 S C -0.197 174.510 174.600 0.177 0.000 1.115 84 S CA -0.547 57.797 58.200 0.239 0.000 0.985 84 S CB 1.920 65.302 63.200 0.302 0.000 1.133 84 S HN 0.679 nan 8.310 nan 0.000 0.541 85 T N -2.510 112.136 114.554 0.153 0.000 2.893 85 T HA 0.578 4.929 4.350 0.001 0.000 0.279 85 T C -2.360 172.365 174.700 0.041 0.000 0.991 85 T CA -1.816 60.321 62.100 0.062 0.000 0.950 85 T CB 0.225 69.088 68.868 -0.009 0.000 1.223 85 T HN 0.369 nan 8.240 nan 0.000 0.585 86 P HA 0.178 nan 4.420 nan 0.000 0.245 86 P C 0.029 177.282 177.300 -0.078 0.000 1.212 86 P CA 0.104 63.179 63.100 -0.042 0.000 0.774 86 P CB -0.094 31.578 31.700 -0.047 0.000 0.999 87 E N 1.810 121.927 120.200 -0.138 0.000 2.652 87 E HA -0.029 4.322 4.350 0.001 0.000 0.255 87 E C -1.955 174.565 176.600 -0.134 0.000 0.952 87 E CA -1.533 54.700 56.400 -0.279 0.000 0.947 87 E CB -0.588 28.667 29.700 -0.742 0.000 0.912 87 E HN 0.119 nan 8.360 nan 0.000 0.489 88 P HA -0.065 nan 4.420 nan 0.000 0.265 88 P C -0.467 176.899 177.300 0.110 0.000 1.187 88 P CA 0.597 63.683 63.100 -0.024 0.000 0.766 88 P CB 0.415 32.095 31.700 -0.034 0.000 0.820 89 M N 4.583 124.204 119.600 0.036 0.000 2.238 89 M HA 0.150 4.631 4.480 0.001 0.000 0.350 89 M C -1.828 174.525 176.300 0.089 0.000 1.321 89 M CA -1.388 53.955 55.300 0.073 0.000 1.097 89 M CB -0.356 32.160 32.600 -0.140 0.000 1.713 89 M HN 0.194 nan 8.290 nan 0.000 0.455 90 P HA -0.059 nan 4.420 nan 0.000 0.264 90 P C 0.499 177.814 177.300 0.025 0.000 1.183 90 P CA 0.296 63.444 63.100 0.080 0.000 0.763 90 P CB 0.486 32.216 31.700 0.051 0.000 0.807 91 M N 3.278 122.890 119.600 0.019 0.000 2.202 91 M HA -0.197 4.284 4.480 0.001 0.000 0.262 91 M C 1.619 177.918 176.300 -0.001 0.000 1.063 91 M CA 2.376 57.677 55.300 0.003 0.000 1.097 91 M CB -0.223 32.379 32.600 0.003 0.000 1.382 91 M HN 0.406 nan 8.290 nan 0.000 0.413 92 S N 0.028 115.729 115.700 0.002 0.000 2.453 92 S HA -0.069 4.401 4.470 0.001 0.000 0.231 92 S C 1.282 175.877 174.600 -0.008 0.000 1.005 92 S CA 1.029 59.228 58.200 -0.002 0.000 0.949 92 S CB -0.568 62.633 63.200 0.001 0.000 0.774 92 S HN 0.763 nan 8.310 nan 0.000 0.510 93 M N -0.859 118.731 119.600 -0.017 0.000 2.899 93 M HA -0.188 4.293 4.480 0.001 0.000 0.195 93 M C 0.362 176.633 176.300 -0.049 0.000 0.603 93 M CA 0.540 55.818 55.300 -0.036 0.000 0.712 93 M CB -2.497 30.086 32.600 -0.028 0.000 2.569 93 M HN 0.558 nan 8.290 nan 0.000 0.406 94 A N 0.153 122.952 122.820 -0.035 0.000 2.286 94 A HA 0.728 5.049 4.320 0.001 0.000 0.286 94 A C -2.105 175.443 177.584 -0.059 0.000 1.097 94 A CA -1.154 50.866 52.037 -0.028 0.000 0.821 94 A CB 0.102 19.097 19.000 -0.010 0.000 1.076 94 A HN 0.096 nan 8.150 nan 0.000 0.490 95 P HA 0.143 nan 4.420 nan 0.000 0.265 95 P C -0.802 176.449 177.300 -0.082 0.000 1.187 95 P CA 0.559 63.629 63.100 -0.050 0.000 0.766 95 P CB 0.214 31.940 31.700 0.043 0.000 0.820 96 I N 2.058 122.534 120.570 -0.157 0.000 2.440 96 I HA 0.403 4.574 4.170 0.001 0.000 0.294 96 I C 0.852 176.906 176.117 -0.105 0.000 0.995 96 I CA -0.019 61.182 61.300 -0.166 0.000 1.306 96 I CB 1.343 39.119 38.000 -0.374 0.000 1.407 96 I HN 0.363 nan 8.210 nan 0.000 0.501 97 T N 1.217 115.737 114.554 -0.056 0.000 2.883 97 T HA 0.748 5.099 4.350 0.001 0.000 0.296 97 T C 0.360 175.050 174.700 -0.017 0.000 1.117 97 T CA -0.207 61.874 62.100 -0.032 0.000 1.006 97 T CB 1.526 70.383 68.868 -0.019 0.000 1.191 97 T HN 1.085 nan 8.240 nan 0.000 0.508 98 G N 1.700 110.495 108.800 -0.009 0.000 2.634 98 G HA2 -0.379 3.582 3.960 0.001 0.000 0.309 98 G HA3 -0.379 3.582 3.960 0.001 0.000 0.309 98 G C 0.795 175.690 174.900 -0.007 0.000 1.265 98 G CA 1.160 46.259 45.100 -0.001 0.000 0.998 98 G HN 1.181 nan 8.290 nan 0.000 0.551 99 E N 0.942 121.138 120.200 -0.006 0.000 2.204 99 E HA -0.063 4.288 4.350 0.001 0.000 0.195 99 E C 2.233 178.828 176.600 -0.008 0.000 0.990 99 E CA 1.726 58.117 56.400 -0.014 0.000 0.821 99 E CB -0.355 29.341 29.700 -0.007 0.000 0.750 99 E HN 0.452 nan 8.360 nan 0.000 0.477 100 N N 0.056 118.765 118.700 0.015 0.000 2.520 100 N HA -0.097 4.644 4.740 0.001 0.000 0.185 100 N C 1.423 177.016 175.510 0.139 0.000 1.068 100 N CA 0.775 53.865 53.050 0.068 0.000 0.911 100 N CB -0.010 38.518 38.487 0.068 0.000 0.961 100 N HN 0.376 nan 8.380 nan 0.000 0.446 101 I N 0.386 120.975 120.570 0.031 0.000 2.617 101 I HA -0.103 4.067 4.170 0.001 0.000 0.256 101 I C 2.545 178.640 176.117 -0.037 0.000 1.167 101 I CA 0.261 61.559 61.300 -0.004 0.000 1.469 101 I CB -0.078 37.831 38.000 -0.150 0.000 1.098 101 I HN 0.028 nan 8.210 nan 0.000 0.436 102 R N 1.566 121.984 120.500 -0.136 0.000 2.113 102 R HA -0.194 4.147 4.340 0.001 0.000 0.244 102 R C -0.563 175.670 176.300 -0.112 0.000 1.142 102 R CA 2.064 58.046 56.100 -0.196 0.000 0.953 102 R CB -1.238 28.987 30.300 -0.126 0.000 0.860 102 R HN 0.217 nan 8.270 nan 0.000 0.438 103 P HA -0.123 nan 4.420 nan 0.000 0.226 103 P C 0.257 177.358 177.300 -0.332 0.000 1.146 103 P CA 1.235 64.192 63.100 -0.238 0.000 0.773 103 P CB -0.019 31.468 31.700 -0.354 0.000 0.772 104 F N -1.746 118.145 119.950 -0.098 0.000 2.746 104 F HA 0.115 4.643 4.527 0.001 0.000 0.297 104 F C 1.123 176.888 175.800 -0.057 0.000 1.113 104 F CA -0.049 57.917 58.000 -0.055 0.000 1.367 104 F CB -0.008 38.954 39.000 -0.063 0.000 1.111 104 F HN -0.226 nan 8.300 nan 0.000 0.590 105 I N 0.364 120.944 120.570 0.017 0.000 2.342 105 I HA 0.114 4.285 4.170 0.001 0.000 0.291 105 I C 0.739 176.936 176.117 0.134 0.000 1.010 105 I CA -0.624 60.685 61.300 0.015 0.000 1.308 105 I CB 0.708 38.515 38.000 -0.322 0.000 1.400 105 I HN -0.142 nan 8.210 nan 0.000 0.488 106 S N 7.172 123.002 115.700 0.217 0.000 2.579 106 S HA 0.294 4.765 4.470 0.001 0.000 0.275 106 S C 0.271 175.018 174.600 0.244 0.000 1.345 106 S CA -0.353 57.973 58.200 0.210 0.000 1.031 106 S CB 0.561 63.902 63.200 0.235 0.000 0.892 106 S HN 0.453 nan 8.310 nan 0.000 0.529 107 R N 1.078 121.665 120.500 0.144 0.000 2.758 107 R HA 0.669 5.010 4.340 0.001 0.000 0.265 107 R C -0.268 176.102 176.300 0.117 0.000 1.016 107 R CA -0.531 55.611 56.100 0.070 0.000 1.040 107 R CB 0.789 31.061 30.300 -0.047 0.000 1.152 107 R HN 0.902 nan 8.270 nan 0.000 0.503 108 c N -1.965 116.679 118.600 0.072 0.000 3.236 108 c HA 0.968 5.539 4.570 0.001 0.000 0.312 108 c C -0.684 173.369 174.090 -0.062 0.000 1.374 108 c CA -1.207 55.096 56.329 -0.044 0.000 1.455 108 c CB 1.502 43.951 42.510 -0.100 0.000 1.834 108 c HN 0.834 nan 8.230 nan 0.000 0.460 109 A N 0.484 123.176 122.820 -0.212 0.000 2.398 109 A HA 0.780 5.101 4.320 0.001 0.000 0.301 109 A C -1.276 176.074 177.584 -0.390 0.000 1.041 109 A CA -0.396 51.434 52.037 -0.346 0.000 0.711 109 A CB 1.316 20.159 19.000 -0.261 0.000 1.240 109 A HN 1.377 nan 8.150 nan 0.000 0.420 110 V N 1.573 121.146 119.914 -0.569 0.000 2.370 110 V HA 0.459 4.580 4.120 0.001 0.000 0.283 110 V C -0.318 175.597 176.094 -0.298 0.000 1.023 110 V CA -0.357 61.674 62.300 -0.449 0.000 0.857 110 V CB 0.778 32.176 31.823 -0.707 0.000 0.985 110 V HN 1.029 nan 8.190 nan 0.000 0.443 111 c N 3.464 121.982 118.600 -0.136 0.000 2.707 111 c HA 0.576 5.147 4.570 0.001 0.000 0.313 111 c C 0.101 174.190 174.090 -0.002 0.000 1.209 111 c CA -1.083 55.206 56.329 -0.066 0.000 1.635 111 c CB 1.407 43.899 42.510 -0.030 0.000 2.206 111 c HN 0.915 nan 8.230 nan 0.000 0.485 112 E N 1.180 121.387 120.200 0.012 0.000 2.200 112 E HA 0.579 4.930 4.350 0.001 0.000 0.283 112 E C -0.406 176.232 176.600 0.063 0.000 1.015 112 E CA -0.078 56.347 56.400 0.041 0.000 0.819 112 E CB 0.883 30.599 29.700 0.028 0.000 1.081 112 E HN 0.865 nan 8.360 nan 0.000 0.397 113 A N 5.125 128.011 122.820 0.109 0.000 2.337 113 A HA 0.497 4.817 4.320 0.001 0.000 0.331 113 A C -1.966 175.729 177.584 0.186 0.000 1.137 113 A CA -1.389 50.719 52.037 0.118 0.000 0.807 113 A CB 1.030 20.091 19.000 0.102 0.000 1.250 113 A HN 0.671 nan 8.150 nan 0.000 0.468 114 P HA 0.169 nan 4.420 nan 0.000 0.231 114 P C 0.290 177.701 177.300 0.184 0.000 1.168 114 P CA 1.454 64.636 63.100 0.137 0.000 0.779 114 P CB 0.376 32.103 31.700 0.045 0.000 0.844 115 A N -1.092 121.733 122.820 0.009 0.000 2.588 115 A HA 0.634 4.955 4.320 0.001 0.000 0.290 115 A C -0.532 176.582 177.584 -0.782 0.000 1.136 115 A CA -0.798 50.956 52.037 -0.471 0.000 0.681 115 A CB 0.477 19.230 19.000 -0.412 0.000 1.282 115 A HN -0.116 nan 8.150 nan 0.000 0.421 116 M N 0.686 119.600 119.600 -1.143 0.000 2.248 116 M HA 0.367 4.848 4.480 0.001 0.000 0.337 116 M C -0.787 175.336 176.300 -0.296 0.000 1.121 116 M CA 0.332 55.213 55.300 -0.699 0.000 1.155 116 M CB 0.691 32.964 32.600 -0.545 0.000 1.514 116 M HN 0.388 nan 8.290 nan 0.000 0.452 117 V N 4.472 124.342 119.914 -0.073 0.000 2.588 117 V HA 0.622 4.743 4.120 0.001 0.000 0.304 117 V C -0.263 175.884 176.094 0.088 0.000 1.042 117 V CA -0.725 61.598 62.300 0.039 0.000 0.877 117 V CB 1.690 33.494 31.823 -0.031 0.000 0.996 117 V HN 0.989 nan 8.190 nan 0.000 0.425 118 M N 3.679 123.347 119.600 0.112 0.000 2.704 118 M HA 1.031 5.512 4.480 0.001 0.000 0.284 118 M C -1.058 175.161 176.300 -0.135 0.000 1.275 118 M CA -0.733 54.562 55.300 -0.009 0.000 0.811 118 M CB 2.392 34.968 32.600 -0.039 0.000 1.741 118 M HN 0.596 nan 8.290 nan 0.000 0.458 119 A N 1.100 123.831 122.820 -0.148 0.000 2.356 119 A HA 0.873 5.194 4.320 0.001 0.000 0.323 119 A C -0.743 176.661 177.584 -0.300 0.000 1.119 119 A CA -0.606 51.286 52.037 -0.242 0.000 0.790 119 A CB 1.565 20.461 19.000 -0.173 0.000 1.273 119 A HN 1.386 nan 8.150 nan 0.000 0.452 120 V N -0.412 119.255 119.914 -0.412 0.000 2.789 120 V HA 0.707 4.828 4.120 0.001 0.000 0.311 120 V C -0.870 174.938 176.094 -0.478 0.000 1.073 120 V CA -0.723 61.373 62.300 -0.340 0.000 0.921 120 V CB 1.701 33.366 31.823 -0.264 0.000 1.009 120 V HN 0.895 nan 8.190 nan 0.000 0.426 121 H N 2.693 121.738 119.070 -0.041 0.000 2.538 121 H HA 0.456 5.012 4.556 0.000 0.000 0.353 121 H C 0.657 175.973 175.328 -0.019 0.000 1.109 121 H CA 0.132 56.177 56.048 -0.006 0.000 1.192 121 H CB 2.450 32.228 29.762 0.027 0.000 1.555 121 H HN 0.903 nan 8.280 nan 0.000 0.518 122 S N 1.593 117.343 115.700 0.083 0.000 2.458 122 S HA -0.085 4.386 4.470 0.001 0.000 0.223 122 S C 0.644 175.267 174.600 0.038 0.000 1.019 122 S CA 0.177 58.396 58.200 0.032 0.000 0.937 122 S CB 0.164 63.362 63.200 -0.003 0.000 0.788 122 S HN 0.748 nan 8.310 nan 0.000 0.511 123 Q N 1.078 120.919 119.800 0.069 0.000 2.494 123 Q HA -0.154 4.187 4.340 0.001 0.000 0.266 123 Q C 0.006 176.009 176.000 0.005 0.000 1.053 123 Q CA 0.984 56.814 55.803 0.045 0.000 1.029 123 Q CB -2.606 26.148 28.738 0.026 0.000 1.423 123 Q HN 0.926 nan 8.270 nan 0.000 0.516 124 T N -3.797 110.755 114.554 -0.003 0.000 2.762 124 T HA 0.599 4.950 4.350 0.001 0.000 0.301 124 T C 0.725 175.402 174.700 -0.039 0.000 1.299 124 T CA -0.528 61.549 62.100 -0.038 0.000 1.005 124 T CB 1.008 69.854 68.868 -0.037 0.000 1.377 124 T HN 0.247 nan 8.240 nan 0.000 0.504 125 I N -1.708 118.828 120.570 -0.057 0.000 3.291 125 I HA 0.151 4.322 4.170 0.001 0.000 0.279 125 I C 0.202 176.286 176.117 -0.055 0.000 1.294 125 I CA 0.328 61.595 61.300 -0.055 0.000 1.428 125 I CB -1.539 36.428 38.000 -0.055 0.000 1.070 125 I HN 0.473 nan 8.210 nan 0.000 0.478 126 Q N 1.647 121.419 119.800 -0.047 0.000 2.299 126 Q HA 0.361 4.701 4.340 0.001 0.000 0.246 126 Q C -0.002 175.967 176.000 -0.051 0.000 0.935 126 Q CA -0.616 55.161 55.803 -0.044 0.000 0.887 126 Q CB 2.156 30.872 28.738 -0.035 0.000 1.223 126 Q HN 0.205 nan 8.270 nan 0.000 0.439 127 I N 4.680 125.218 120.570 -0.054 0.000 2.471 127 I HA 0.114 4.285 4.170 0.001 0.000 0.286 127 I C -1.799 174.285 176.117 -0.055 0.000 1.079 127 I CA -2.064 59.199 61.300 -0.061 0.000 1.398 127 I CB 0.161 38.130 38.000 -0.053 0.000 1.403 127 I HN 0.260 nan 8.210 nan 0.000 0.530 128 P HA 0.161 nan 4.420 nan 0.000 0.276 128 P C -0.798 176.453 177.300 -0.081 0.000 1.230 128 P CA -0.486 62.571 63.100 -0.071 0.000 0.776 128 P CB 0.777 32.425 31.700 -0.086 0.000 0.888 129 Q N 1.129 120.885 119.800 -0.072 0.000 2.394 129 Q HA 0.222 4.563 4.340 0.001 0.000 0.248 129 Q C -0.083 175.856 176.000 -0.101 0.000 0.992 129 Q CA -0.281 55.481 55.803 -0.068 0.000 0.888 129 Q CB 0.518 29.226 28.738 -0.050 0.000 1.257 129 Q HN 0.496 nan 8.270 nan 0.000 0.462 130 c N 3.040 121.590 118.600 -0.084 0.000 2.601 130 c HA 0.274 4.845 4.570 0.001 0.000 0.409 130 c C -1.704 172.314 174.090 -0.120 0.000 1.293 130 c CA -1.081 55.180 56.329 -0.113 0.000 2.101 130 c CB -0.516 41.990 42.510 -0.007 0.000 2.639 130 c HN 0.666 nan 8.230 nan 0.000 0.592 131 P HA 0.070 nan 4.420 nan 0.000 0.269 131 P C -0.176 177.146 177.300 0.036 0.000 1.211 131 P CA 0.280 63.238 63.100 -0.237 0.000 0.781 131 P CB 0.215 31.544 31.700 -0.619 0.000 0.877 132 T N 1.663 116.259 114.554 0.070 0.000 2.902 132 T HA 0.329 4.680 4.350 0.001 0.000 0.301 132 T C 1.359 176.200 174.700 0.236 0.000 1.012 132 T CA 1.367 63.538 62.100 0.118 0.000 1.151 132 T CB -0.280 68.629 68.868 0.069 0.000 0.946 132 T HN 0.823 nan 8.240 nan 0.000 0.542 133 G N 2.007 110.913 108.800 0.176 0.000 2.175 133 G HA2 -0.188 3.773 3.960 0.001 0.000 0.244 133 G HA3 -0.188 3.773 3.960 0.001 0.000 0.244 133 G C -0.262 174.678 174.900 0.068 0.000 0.982 133 G CA -0.561 44.604 45.100 0.110 0.000 0.641 133 G HN 0.628 nan 8.290 nan 0.000 0.527 134 W N 0.871 122.140 121.300 -0.053 0.000 2.627 134 W HA 0.784 5.446 4.660 0.003 0.000 0.339 134 W C 0.248 176.730 176.519 -0.062 0.000 1.058 134 W CA -0.592 56.712 57.345 -0.067 0.000 1.223 134 W CB 1.885 31.296 29.460 -0.081 0.000 1.389 134 W HN 0.125 nan 8.180 nan 0.000 0.541 135 S N 0.804 116.589 115.700 0.142 0.000 2.532 135 S HA 0.453 4.924 4.470 0.001 0.000 0.301 135 S C -0.449 174.184 174.600 0.055 0.000 1.083 135 S CA -0.767 57.474 58.200 0.069 0.000 1.025 135 S CB 1.778 64.990 63.200 0.020 0.000 1.056 135 S HN 0.342 nan 8.310 nan 0.000 0.494 136 S N 1.571 117.288 115.700 0.029 0.000 2.548 136 S HA 0.357 4.828 4.470 0.001 0.000 0.277 136 S C 0.765 175.371 174.600 0.010 0.000 1.315 136 S CA -0.569 57.630 58.200 -0.000 0.000 1.050 136 S CB -0.089 63.114 63.200 0.006 0.000 0.918 136 S HN 0.643 nan 8.310 nan 0.000 0.497 137 L N 3.094 124.294 121.223 -0.038 0.000 2.467 137 L HA 0.417 4.758 4.340 0.001 0.000 0.213 137 L C -0.015 177.014 176.870 0.266 0.000 1.053 137 L CA -0.118 54.754 54.840 0.054 0.000 0.847 137 L CB 0.144 42.157 42.059 -0.078 0.000 1.075 137 L HN 0.868 nan 8.230 nan 0.000 0.479 138 W N 0.430 121.753 121.300 0.038 0.000 3.064 138 W HA 0.525 5.184 4.660 -0.000 0.000 0.328 138 W C -1.796 174.738 176.519 0.026 0.000 1.210 138 W CA -1.805 55.563 57.345 0.038 0.000 1.178 138 W CB -0.103 29.391 29.460 0.057 0.000 1.416 138 W HN -0.060 nan 8.180 nan 0.000 0.568 139 I N 0.948 121.748 120.570 0.383 0.000 2.797 139 I HA 1.100 5.271 4.170 0.001 0.000 0.307 139 I C 0.195 176.496 176.117 0.307 0.000 1.033 139 I CA -0.705 60.724 61.300 0.215 0.000 1.071 139 I CB 1.918 39.960 38.000 0.071 0.000 1.255 139 I HN 1.026 nan 8.210 nan 0.000 0.445 140 G N 2.557 111.456 108.800 0.164 0.000 2.588 140 G HA2 0.510 4.471 3.960 0.001 0.000 0.281 140 G HA3 0.510 4.471 3.960 0.001 0.000 0.281 140 G C -2.231 172.631 174.900 -0.063 0.000 1.223 140 G CA -0.618 44.602 45.100 0.200 0.000 0.871 140 G HN 0.572 nan 8.290 nan 0.000 0.492 141 Y N 0.383 120.907 120.300 0.373 0.000 2.446 141 Y HA 0.567 5.116 4.550 -0.002 0.000 0.345 141 Y C 0.458 176.755 175.900 0.661 0.000 0.984 141 Y CA -0.780 57.581 58.100 0.434 0.000 1.058 141 Y CB 2.491 41.169 38.460 0.363 0.000 1.220 141 Y HN 0.298 nan 8.280 nan 0.000 0.455 142 S N 3.774 119.930 115.700 0.759 0.000 2.437 142 S HA 0.090 4.560 4.470 0.001 0.000 0.304 142 S C -0.790 174.276 174.600 0.777 0.000 1.167 142 S CA -0.169 58.454 58.200 0.705 0.000 1.106 142 S CB -0.775 62.715 63.200 0.484 0.000 1.099 142 S HN 0.408 nan 8.310 nan 0.000 0.524 143 F N 4.700 124.864 119.950 0.356 0.000 2.391 143 F HA 0.407 4.934 4.527 -0.000 0.000 0.359 143 F C 0.616 176.351 175.800 -0.110 0.000 1.122 143 F CA -0.947 56.956 58.000 -0.162 0.000 1.120 143 F CB 0.534 39.365 39.000 -0.281 0.000 1.142 143 F HN 0.297 nan 8.300 nan 0.000 0.483 144 V N 5.964 125.638 119.914 -0.400 0.000 2.627 144 V HA 0.134 4.255 4.120 0.001 0.000 0.239 144 V C 0.580 176.317 176.094 -0.595 0.000 1.077 144 V CA 1.345 63.411 62.300 -0.390 0.000 1.103 144 V CB -0.339 31.372 31.823 -0.187 0.000 0.802 144 V HN 0.783 nan 8.190 nan 0.000 0.482 145 M N -0.263 118.954 119.600 -0.638 0.000 3.331 145 M HA 0.611 5.092 4.480 0.001 0.000 0.281 145 M C -1.473 174.605 176.300 -0.369 0.000 1.338 145 M CA -0.781 54.113 55.300 -0.677 0.000 0.827 145 M CB 2.395 34.613 32.600 -0.637 0.000 1.674 145 M HN 0.310 nan 8.290 nan 0.000 0.477 146 H N -1.356 117.564 119.070 -0.250 0.000 3.037 146 H HA 0.758 5.315 4.556 0.001 0.000 0.336 146 H C -2.025 173.270 175.328 -0.055 0.000 1.323 146 H CA -0.373 55.713 56.048 0.063 0.000 1.159 146 H CB 1.787 31.479 29.762 -0.116 0.000 1.882 146 H HN 1.007 nan 8.280 nan 0.000 0.535 147 T N -1.477 113.300 114.554 0.373 0.000 2.900 147 T HA 0.611 4.962 4.350 0.001 0.000 0.303 147 T C -0.436 174.484 174.700 0.367 0.000 1.142 147 T CA -0.301 61.933 62.100 0.222 0.000 1.007 147 T CB 2.679 71.698 68.868 0.253 0.000 1.156 147 T HN 0.693 nan 8.240 nan 0.000 0.490 148 S N -0.027 115.817 115.700 0.240 0.000 4.143 148 S HA 0.755 5.226 4.470 0.001 0.000 0.215 148 S C -0.085 174.613 174.600 0.162 0.000 1.163 148 S CA 0.051 58.425 58.200 0.290 0.000 1.458 148 S CB -0.132 63.339 63.200 0.451 0.000 1.636 148 S HN 1.468 nan 8.310 nan 0.000 0.716 149 A N 0.528 123.428 122.820 0.134 0.000 2.567 149 A HA 0.445 4.765 4.320 0.001 0.000 0.240 149 A C 1.362 178.927 177.584 -0.032 0.000 1.053 149 A CA 0.913 52.942 52.037 -0.014 0.000 0.755 149 A CB -1.479 17.343 19.000 -0.298 0.000 0.978 149 A HN 2.045 nan 8.150 nan 0.000 0.507 150 G N 1.232 110.040 108.800 0.012 0.000 2.187 150 G HA2 0.083 4.043 3.960 0.001 0.000 0.261 150 G HA3 0.083 4.043 3.960 0.001 0.000 0.261 150 G C 1.120 176.038 174.900 0.030 0.000 1.000 150 G CA 1.197 46.310 45.100 0.022 0.000 0.718 150 G HN 2.723 nan 8.290 nan 0.000 0.519 151 A N -2.247 120.606 122.820 0.056 0.000 2.861 151 A HA -0.171 4.150 4.320 0.001 0.000 0.261 151 A C 0.758 178.351 177.584 0.015 0.000 1.351 151 A CA 2.356 54.438 52.037 0.075 0.000 0.904 151 A CB -1.285 17.759 19.000 0.074 0.000 1.076 151 A HN 0.989 nan 8.150 nan 0.000 0.729 152 E N -0.699 119.497 120.200 -0.007 0.000 2.314 152 E HA 0.655 5.006 4.350 0.001 0.000 0.262 152 E C 0.742 177.259 176.600 -0.139 0.000 1.093 152 E CA 0.773 57.138 56.400 -0.058 0.000 0.908 152 E CB 1.478 31.170 29.700 -0.013 0.000 1.091 152 E HN 1.282 nan 8.360 nan 0.000 0.425 153 G N -0.253 108.347 108.800 -0.333 0.000 2.335 153 G HA2 0.415 4.376 3.960 0.001 0.000 0.291 153 G HA3 0.415 4.376 3.960 0.001 0.000 0.291 153 G C -1.062 173.296 174.900 -0.904 0.000 1.261 153 G CA 0.128 44.743 45.100 -0.808 0.000 0.871 153 G HN 0.661 nan 8.290 nan 0.000 0.491 154 S N -2.247 112.693 115.700 -1.267 0.000 2.757 154 S HA 0.955 5.426 4.470 0.001 0.000 0.285 154 S C -0.077 173.869 174.600 -1.089 0.000 1.196 154 S CA 0.298 57.953 58.200 -0.908 0.000 0.856 154 S CB 1.432 64.258 63.200 -0.622 0.000 1.212 154 S HN 2.414 nan 8.310 nan 0.000 0.516 155 G N -0.576 107.839 108.800 -0.642 0.000 2.749 155 G HA2 0.628 4.589 3.960 0.001 0.000 0.300 155 G HA3 0.628 4.589 3.960 0.001 0.000 0.300 155 G C -2.072 172.624 174.900 -0.340 0.000 1.352 155 G CA -0.700 44.061 45.100 -0.565 0.000 0.789 155 G HN 0.597 nan 8.290 nan 0.000 0.509 156 Q N -0.658 118.956 119.800 -0.311 0.000 2.297 156 Q HA 0.683 5.023 4.340 0.001 0.000 0.268 156 Q C -0.242 175.690 176.000 -0.113 0.000 1.045 156 Q CA -0.905 54.803 55.803 -0.158 0.000 0.861 156 Q CB 2.052 30.730 28.738 -0.100 0.000 1.344 156 Q HN 0.811 nan 8.270 nan 0.000 0.452 157 A N 2.064 124.859 122.820 -0.041 0.000 2.354 157 A HA 0.299 4.620 4.320 0.001 0.000 0.281 157 A C 0.944 178.542 177.584 0.023 0.000 1.174 157 A CA -0.327 51.697 52.037 -0.022 0.000 0.828 157 A CB -0.080 18.923 19.000 0.004 0.000 1.099 157 A HN 0.819 nan 8.150 nan 0.000 0.516 158 L N 2.064 123.288 121.223 0.001 0.000 2.353 158 L HA -0.204 4.137 4.340 0.001 0.000 0.220 158 L C 2.504 179.495 176.870 0.200 0.000 1.133 158 L CA 1.370 56.249 54.840 0.064 0.000 0.798 158 L CB -0.254 41.761 42.059 -0.073 0.000 0.922 158 L HN 0.842 nan 8.230 nan 0.000 0.445 159 A N -1.459 121.417 122.820 0.094 0.000 2.178 159 A HA 0.029 4.350 4.320 0.001 0.000 0.211 159 A C 1.345 178.962 177.584 0.055 0.000 1.157 159 A CA 0.184 52.255 52.037 0.057 0.000 0.780 159 A CB -0.007 19.006 19.000 0.022 0.000 0.828 159 A HN 0.268 nan 8.150 nan 0.000 0.476 160 S N -0.182 115.571 115.700 0.087 0.000 2.584 160 S HA 0.380 4.850 4.470 0.001 0.000 0.273 160 S C -1.826 172.849 174.600 0.126 0.000 1.311 160 S CA -1.325 56.933 58.200 0.096 0.000 1.034 160 S CB 1.009 64.269 63.200 0.100 0.000 0.939 160 S HN 0.066 nan 8.310 nan 0.000 0.513 161 P HA 0.055 nan 4.420 nan 0.000 0.225 161 P C 1.326 178.832 177.300 0.344 0.000 1.148 161 P CA 0.774 63.967 63.100 0.156 0.000 0.779 161 P CB -0.146 31.626 31.700 0.120 0.000 0.780 162 G N 0.071 109.051 108.800 0.300 0.000 2.509 162 G HA2 -0.204 3.757 3.960 0.001 0.000 0.218 162 G HA3 -0.204 3.757 3.960 0.001 0.000 0.218 162 G C 1.391 176.494 174.900 0.338 0.000 1.124 162 G CA 0.908 46.204 45.100 0.327 0.000 0.776 162 G HN 0.414 nan 8.290 nan 0.000 0.547 163 S N -1.919 113.967 115.700 0.311 0.000 2.631 163 S HA 0.160 4.631 4.470 0.001 0.000 0.217 163 S C 0.611 175.519 174.600 0.514 0.000 0.958 163 S CA -0.206 58.203 58.200 0.348 0.000 0.920 163 S CB -0.223 63.145 63.200 0.280 0.000 0.776 163 S HN 0.164 nan 8.310 nan 0.000 0.517 164 c N 2.584 121.477 118.600 0.488 0.000 2.647 164 c HA 0.567 5.137 4.570 0.001 0.000 0.273 164 c C -0.234 174.224 174.090 0.612 0.000 1.088 164 c CA -1.137 55.505 56.329 0.523 0.000 1.529 164 c CB -1.344 41.373 42.510 0.346 0.000 1.810 164 c HN 0.627 nan 8.230 nan 0.000 0.422 165 L N 4.924 126.490 121.223 0.572 0.000 2.331 165 L HA 0.289 4.630 4.340 0.001 0.000 0.278 165 L C 1.384 178.520 176.870 0.444 0.000 1.106 165 L CA 0.165 55.270 54.840 0.441 0.000 0.824 165 L CB 1.075 43.349 42.059 0.358 0.000 1.142 165 L HN 0.658 nan 8.230 nan 0.000 0.443 166 E N 1.546 121.888 120.200 0.237 0.000 2.204 166 E HA -0.069 4.282 4.350 0.001 0.000 0.194 166 E C -0.246 176.520 176.600 0.277 0.000 0.989 166 E CA 0.841 57.356 56.400 0.192 0.000 0.824 166 E CB 0.254 29.901 29.700 -0.088 0.000 0.756 166 E HN 0.573 nan 8.360 nan 0.000 0.477 167 E N 0.437 120.768 120.200 0.218 0.000 2.218 167 E HA 0.176 4.526 4.350 0.001 0.000 0.263 167 E C -1.301 175.326 176.600 0.046 0.000 0.879 167 E CA -0.615 55.870 56.400 0.140 0.000 0.762 167 E CB 1.419 31.154 29.700 0.057 0.000 1.166 167 E HN -0.020 nan 8.360 nan 0.000 0.415 168 F N 4.166 123.886 119.950 -0.384 0.000 2.495 168 F HA 0.198 4.729 4.527 0.008 0.000 0.365 168 F C -0.265 175.327 175.800 -0.348 0.000 1.090 168 F CA -0.015 57.592 58.000 -0.656 0.000 1.235 168 F CB 0.403 38.578 39.000 -1.375 0.000 1.119 168 F HN 0.219 nan 8.300 nan 0.000 0.562 169 R N 4.553 124.435 120.500 -1.030 0.000 2.538 169 R HA 0.143 4.483 4.340 0.001 0.000 0.292 169 R C 0.504 176.343 176.300 -0.768 0.000 1.008 169 R CA -0.559 55.151 56.100 -0.650 0.000 0.896 169 R CB 1.528 31.694 30.300 -0.224 0.000 1.187 169 R HN 0.789 nan 8.270 nan 0.000 0.440 170 S N 1.552 116.906 115.700 -0.578 0.000 2.399 170 S HA -0.043 4.427 4.470 0.001 0.000 0.231 170 S C 0.704 175.276 174.600 -0.047 0.000 1.022 170 S CA 1.549 59.608 58.200 -0.236 0.000 0.983 170 S CB 0.220 63.388 63.200 -0.054 0.000 0.803 170 S HN 0.668 nan 8.310 nan 0.000 0.480 171 A N 1.601 124.365 122.820 -0.094 0.000 2.802 171 A HA 0.536 4.857 4.320 0.001 0.000 0.344 171 A C -1.827 175.763 177.584 0.010 0.000 1.215 171 A CA -1.136 50.870 52.037 -0.052 0.000 0.821 171 A CB 0.861 19.805 19.000 -0.093 0.000 1.099 171 A HN 0.344 nan 8.150 nan 0.000 0.479 172 P HA 0.102 nan 4.420 nan 0.000 0.245 172 P C -0.175 177.263 177.300 0.229 0.000 1.206 172 P CA 0.589 63.733 63.100 0.073 0.000 0.781 172 P CB -0.291 31.356 31.700 -0.089 0.000 0.994 173 F N -1.365 118.673 119.950 0.147 0.000 2.643 173 F HA 0.708 5.236 4.527 0.000 0.000 0.314 173 F C -1.207 174.629 175.800 0.060 0.000 1.096 173 F CA -2.124 55.956 58.000 0.133 0.000 0.953 173 F CB 0.920 39.987 39.000 0.112 0.000 1.345 173 F HN -0.315 nan 8.300 nan 0.000 0.468 174 I N 1.112 121.761 120.570 0.131 0.000 2.646 174 I HA 0.415 4.586 4.170 0.001 0.000 0.299 174 I C -1.203 175.002 176.117 0.146 0.000 1.036 174 I CA -0.676 60.473 61.300 -0.252 0.000 1.074 174 I CB 2.058 39.782 38.000 -0.460 0.000 1.258 174 I HN 0.939 nan 8.210 nan 0.000 0.430 175 E N 6.208 126.421 120.200 0.021 0.000 2.175 175 E HA 0.428 4.779 4.350 0.001 0.000 0.278 175 E C -1.725 174.706 176.600 -0.282 0.000 0.969 175 E CA -0.576 55.795 56.400 -0.047 0.000 0.796 175 E CB 1.291 31.159 29.700 0.280 0.000 1.104 175 E HN 0.653 nan 8.360 nan 0.000 0.395 176 c N 3.256 121.614 118.600 -0.404 0.000 2.614 176 c HA 0.569 5.140 4.570 0.001 0.000 0.320 176 c C -0.706 173.059 174.090 -0.541 0.000 1.200 176 c CA -0.667 55.408 56.329 -0.422 0.000 1.700 176 c CB 0.839 43.316 42.510 -0.055 0.000 2.275 176 c HN 0.866 nan 8.230 nan 0.000 0.492 177 H N -0.658 118.345 119.070 -0.111 0.000 2.670 177 H HA 0.446 5.003 4.556 0.001 0.000 0.361 177 H C 1.123 176.318 175.328 -0.222 0.000 1.169 177 H CA -0.153 55.756 56.048 -0.233 0.000 1.198 177 H CB 1.047 30.656 29.762 -0.256 0.000 1.700 177 H HN 0.789 nan 8.280 nan 0.000 0.542 178 G N 0.300 109.006 108.800 -0.156 0.000 2.479 178 G HA2 -0.230 3.730 3.960 0.001 0.000 0.220 178 G HA3 -0.230 3.730 3.960 0.001 0.000 0.220 178 G C 1.327 176.097 174.900 -0.216 0.000 1.115 178 G CA 0.383 45.332 45.100 -0.251 0.000 0.757 178 G HN 0.547 nan 8.290 nan 0.000 0.560 179 R N -0.317 120.103 120.500 -0.133 0.000 2.189 179 R HA 0.112 4.453 4.340 0.001 0.000 0.223 179 R C 1.887 178.141 176.300 -0.077 0.000 1.092 179 R CA 0.667 56.703 56.100 -0.106 0.000 0.989 179 R CB -0.032 30.224 30.300 -0.074 0.000 0.876 179 R HN 0.437 nan 8.270 nan 0.000 0.457 180 G N 0.726 109.488 108.800 -0.063 0.000 2.154 180 G HA2 -0.231 3.730 3.960 0.001 0.000 0.186 180 G HA3 -0.231 3.730 3.960 0.001 0.000 0.186 180 G C 0.153 175.040 174.900 -0.022 0.000 1.000 180 G CA 0.125 45.196 45.100 -0.047 0.000 0.664 180 G HN 0.390 nan 8.290 nan 0.000 0.513 181 T N -1.652 112.908 114.554 0.011 0.000 2.902 181 T HA 0.713 5.064 4.350 0.001 0.000 0.283 181 T C 0.031 174.684 174.700 -0.080 0.000 1.009 181 T CA -0.308 61.813 62.100 0.034 0.000 1.051 181 T CB 2.725 71.701 68.868 0.180 0.000 0.999 181 T HN 0.731 nan 8.240 nan 0.000 0.474 182 c N 2.394 120.915 118.600 -0.132 0.000 2.994 182 c HA 0.944 5.515 4.570 0.001 0.000 0.305 182 c C -0.251 173.676 174.090 -0.272 0.000 1.251 182 c CA -0.653 55.529 56.329 -0.245 0.000 1.478 182 c CB 1.790 44.157 42.510 -0.239 0.000 1.922 182 c HN 1.138 nan 8.230 nan 0.000 0.472 183 N N -0.724 117.776 118.700 -0.333 0.000 3.348 183 N HA 0.361 5.102 4.740 0.001 0.000 0.233 183 N C -2.272 172.881 175.510 -0.596 0.000 1.440 183 N CA -0.581 52.172 53.050 -0.495 0.000 0.887 183 N CB 0.682 38.808 38.487 -0.602 0.000 1.410 183 N HN 0.615 nan 8.380 nan 0.000 0.502 184 Y N 1.037 121.033 120.300 -0.508 0.000 2.335 184 Y HA 0.465 5.016 4.550 0.002 0.000 0.339 184 Y C -0.485 175.133 175.900 -0.471 0.000 0.987 184 Y CA -0.183 57.709 58.100 -0.346 0.000 1.140 184 Y CB 0.834 39.155 38.460 -0.232 0.000 1.173 184 Y HN 0.326 nan 8.280 nan 0.000 0.486 185 Y N 0.130 120.492 120.300 0.103 0.000 2.487 185 Y HA 0.481 5.032 4.550 0.001 0.000 0.337 185 Y C 1.071 176.979 175.900 0.013 0.000 1.076 185 Y CA -0.876 57.267 58.100 0.071 0.000 1.115 185 Y CB 1.739 40.257 38.460 0.098 0.000 1.235 185 Y HN 0.696 nan 8.280 nan 0.000 0.468 186 A N 1.254 124.162 122.820 0.147 0.000 2.076 186 A HA -0.222 4.099 4.320 0.001 0.000 0.220 186 A C 1.518 179.033 177.584 -0.116 0.000 1.160 186 A CA 1.920 53.970 52.037 0.021 0.000 0.653 186 A CB -0.734 18.290 19.000 0.040 0.000 0.801 186 A HN 0.819 nan 8.150 nan 0.000 0.455 187 N N 0.089 118.735 118.700 -0.090 0.000 2.322 187 N HA 0.278 5.018 4.740 0.001 0.000 0.194 187 N C 0.238 175.527 175.510 -0.368 0.000 1.126 187 N CA 0.565 53.432 53.050 -0.306 0.000 0.845 187 N CB -0.440 38.002 38.487 -0.074 0.000 0.976 187 N HN 0.280 nan 8.380 nan 0.000 0.475 188 A N 0.815 123.532 122.820 -0.172 0.000 2.395 188 A HA 0.345 4.665 4.320 0.001 0.000 0.286 188 A C -1.047 176.512 177.584 -0.041 0.000 1.193 188 A CA -0.348 51.693 52.037 0.007 0.000 0.852 188 A CB -0.513 18.437 19.000 -0.084 0.000 1.118 188 A HN 0.372 nan 8.150 nan 0.000 0.524 189 Y N 1.750 122.238 120.300 0.313 0.000 2.377 189 Y HA 0.462 5.013 4.550 0.002 0.000 0.339 189 Y C 0.783 176.863 175.900 0.300 0.000 1.011 189 Y CA -0.550 57.655 58.100 0.174 0.000 1.093 189 Y CB 2.255 40.743 38.460 0.047 0.000 1.201 189 Y HN 0.731 nan 8.280 nan 0.000 0.455 190 S N 2.693 118.606 115.700 0.356 0.000 2.454 190 S HA 0.673 5.144 4.470 0.001 0.000 0.306 190 S C -1.211 173.428 174.600 0.065 0.000 1.100 190 S CA -0.731 57.717 58.200 0.413 0.000 1.087 190 S CB 0.637 64.151 63.200 0.524 0.000 1.019 190 S HN 0.437 nan 8.310 nan 0.000 0.480 191 F N 1.805 121.769 119.950 0.024 0.000 2.458 191 F HA 0.671 5.199 4.527 0.001 0.000 0.336 191 F C -0.570 175.138 175.800 -0.153 0.000 1.114 191 F CA -0.633 57.370 58.000 0.005 0.000 0.987 191 F CB 1.321 40.272 39.000 -0.081 0.000 1.130 191 F HN 0.621 nan 8.300 nan 0.000 0.458 192 W N 3.335 124.848 121.300 0.355 0.000 2.864 192 W HA 0.655 5.318 4.660 0.005 0.000 0.343 192 W C -1.136 175.519 176.519 0.228 0.000 1.109 192 W CA -0.953 56.597 57.345 0.343 0.000 1.192 192 W CB 0.858 30.572 29.460 0.422 0.000 1.426 192 W HN 0.169 nan 8.180 nan 0.000 0.529 193 L N 2.834 124.299 121.223 0.403 0.000 2.456 193 L HA 0.405 4.745 4.340 0.001 0.000 0.272 193 L C 0.761 177.793 176.870 0.271 0.000 1.189 193 L CA -0.304 54.676 54.840 0.234 0.000 0.846 193 L CB 0.099 42.230 42.059 0.120 0.000 1.111 193 L HN 0.623 nan 8.230 nan 0.000 0.475 194 A N 2.047 124.991 122.820 0.208 0.000 2.264 194 A HA 0.597 4.918 4.320 0.001 0.000 0.304 194 A C 0.113 177.771 177.584 0.123 0.000 1.100 194 A CA -0.443 51.736 52.037 0.235 0.000 0.839 194 A CB 0.781 19.935 19.000 0.257 0.000 1.121 194 A HN 0.719 nan 8.150 nan 0.000 0.496 195 T N -0.710 113.856 114.554 0.020 0.000 2.856 195 T HA 0.644 4.995 4.350 0.001 0.000 0.292 195 T C -0.332 174.310 174.700 -0.096 0.000 0.980 195 T CA -0.140 61.897 62.100 -0.104 0.000 1.091 195 T CB 0.140 68.849 68.868 -0.266 0.000 0.936 195 T HN 0.386 nan 8.240 nan 0.000 0.503 196 I N 2.065 122.599 120.570 -0.061 0.000 2.478 196 I HA 0.332 4.503 4.170 0.001 0.000 0.287 196 I C -0.085 176.002 176.117 -0.050 0.000 1.042 196 I CA -1.073 60.197 61.300 -0.049 0.000 1.067 196 I CB 2.037 40.011 38.000 -0.043 0.000 1.233 196 I HN 0.541 nan 8.210 nan 0.000 0.431 197 E N 4.800 124.973 120.200 -0.046 0.000 2.349 197 E HA 0.267 4.618 4.350 0.001 0.000 0.265 197 E C 0.825 177.414 176.600 -0.018 0.000 1.064 197 E CA -0.325 56.056 56.400 -0.032 0.000 0.886 197 E CB 1.390 31.074 29.700 -0.027 0.000 1.036 197 E HN 0.473 nan 8.360 nan 0.000 0.413 198 R N 0.889 121.385 120.500 -0.006 0.000 2.103 198 R HA -0.172 4.169 4.340 0.001 0.000 0.242 198 R C 1.927 178.246 176.300 0.031 0.000 1.142 198 R CA 2.028 58.136 56.100 0.013 0.000 0.960 198 R CB -0.111 30.200 30.300 0.019 0.000 0.858 198 R HN 0.525 nan 8.270 nan 0.000 0.439 199 S N -0.376 115.338 115.700 0.024 0.000 2.561 199 S HA -0.032 4.438 4.470 0.001 0.000 0.225 199 S C 1.180 175.800 174.600 0.033 0.000 0.977 199 S CA 0.600 58.823 58.200 0.037 0.000 0.926 199 S CB 0.144 63.360 63.200 0.026 0.000 0.769 199 S HN 0.405 nan 8.310 nan 0.000 0.533 200 E N 0.668 120.873 120.200 0.008 0.000 2.447 200 E HA 0.215 4.566 4.350 0.001 0.000 0.195 200 E C 1.680 178.250 176.600 -0.051 0.000 1.028 200 E CA 0.042 56.438 56.400 -0.007 0.000 0.876 200 E CB -0.221 29.472 29.700 -0.012 0.000 0.885 200 E HN 0.514 nan 8.360 nan 0.000 0.500 201 M N 0.080 119.632 119.600 -0.081 0.000 2.088 201 M HA -0.168 4.313 4.480 0.001 0.000 0.256 201 M C 0.630 176.625 176.300 -0.509 0.000 1.071 201 M CA 1.778 56.910 55.300 -0.280 0.000 1.097 201 M CB -0.114 32.342 32.600 -0.240 0.000 1.315 201 M HN 0.056 nan 8.290 nan 0.000 0.406 202 F N 0.592 120.545 119.950 0.005 0.000 2.942 202 F HA 0.342 4.869 4.527 0.001 0.000 0.324 202 F C -0.036 175.768 175.800 0.006 0.000 1.265 202 F CA -0.374 57.629 58.000 0.005 0.000 1.255 202 F CB 0.153 39.154 39.000 0.002 0.000 1.048 202 F HN -0.152 nan 8.300 nan 0.000 0.512 203 K N 0.414 120.858 120.400 0.074 0.000 2.435 203 K HA 0.313 4.633 4.320 0.001 0.000 0.251 203 K C -0.500 176.116 176.600 0.026 0.000 0.954 203 K CA -1.295 55.027 56.287 0.059 0.000 0.820 203 K CB 2.721 35.249 32.500 0.046 0.000 1.292 203 K HN -0.027 nan 8.250 nan 0.000 0.436 204 K N 2.615 123.032 120.400 0.029 0.000 2.491 204 K HA 0.042 4.363 4.320 0.001 0.000 0.279 204 K C -2.233 174.375 176.600 0.012 0.000 1.026 204 K CA -0.860 55.439 56.287 0.019 0.000 1.070 204 K CB 0.114 32.626 32.500 0.020 0.000 0.887 204 K HN 0.183 nan 8.250 nan 0.000 0.481 205 P HA -0.004 nan 4.420 nan 0.000 0.266 205 P C -1.106 176.206 177.300 0.019 0.000 1.195 205 P CA 0.043 63.150 63.100 0.012 0.000 0.768 205 P CB 0.671 32.377 31.700 0.010 0.000 0.838 206 T N 4.837 119.409 114.554 0.030 0.000 2.723 206 T HA 0.308 4.659 4.350 0.001 0.000 0.297 206 T C -1.991 172.722 174.700 0.020 0.000 0.925 206 T CA -1.002 61.115 62.100 0.028 0.000 1.030 206 T CB -0.236 68.655 68.868 0.037 0.000 0.905 206 T HN 0.287 nan 8.240 nan 0.000 0.502 207 P HA 0.320 nan 4.420 nan 0.000 0.268 207 P C -0.742 176.544 177.300 -0.023 0.000 1.205 207 P CA -0.324 62.768 63.100 -0.012 0.000 0.771 207 P CB 0.507 32.202 31.700 -0.008 0.000 0.858 208 S N -0.044 115.622 115.700 -0.057 0.000 2.533 208 S HA 0.605 5.075 4.470 0.001 0.000 0.271 208 S C -1.033 173.515 174.600 -0.087 0.000 1.143 208 S CA -0.741 57.418 58.200 -0.067 0.000 0.891 208 S CB 1.318 64.468 63.200 -0.084 0.000 1.105 208 S HN 0.222 nan 8.310 nan 0.000 0.468 209 T N 3.242 117.761 114.554 -0.057 0.000 2.815 209 T HA 0.547 4.897 4.350 0.001 0.000 0.289 209 T C -0.569 174.106 174.700 -0.042 0.000 1.000 209 T CA -0.488 61.583 62.100 -0.048 0.000 0.958 209 T CB 0.396 69.250 68.868 -0.024 0.000 0.944 209 T HN 0.601 nan 8.240 nan 0.000 0.442 210 L N 3.194 124.386 121.223 -0.050 0.000 2.325 210 L HA 0.642 4.982 4.340 0.001 0.000 0.278 210 L C 0.393 177.250 176.870 -0.021 0.000 1.023 210 L CA -0.990 53.827 54.840 -0.039 0.000 0.811 210 L CB 1.364 43.388 42.059 -0.059 0.000 1.249 210 L HN 0.349 nan 8.230 nan 0.000 0.431 211 K N 1.013 121.403 120.400 -0.016 0.000 2.313 211 K HA 0.715 5.036 4.320 0.001 0.000 0.235 211 K C -0.472 176.121 176.600 -0.013 0.000 1.035 211 K CA -1.079 55.204 56.287 -0.008 0.000 0.868 211 K CB 1.613 34.109 32.500 -0.006 0.000 1.232 211 K HN 0.647 nan 8.250 nan 0.000 0.459 212 A N 0.385 123.201 122.820 -0.007 0.000 2.591 212 A HA 0.287 4.607 4.320 0.001 0.000 0.244 212 A C 1.099 178.671 177.584 -0.019 0.000 1.031 212 A CA 1.509 53.540 52.037 -0.010 0.000 0.767 212 A CB -1.211 17.783 19.000 -0.009 0.000 0.942 212 A HN 0.923 nan 8.150 nan 0.000 0.514 213 G N 1.794 110.577 108.800 -0.030 0.000 2.339 213 G HA2 -0.185 3.776 3.960 0.001 0.000 0.209 213 G HA3 -0.185 3.776 3.960 0.001 0.000 0.209 213 G C 0.342 175.215 174.900 -0.045 0.000 1.015 213 G CA 0.415 45.496 45.100 -0.032 0.000 0.635 213 G HN 0.754 nan 8.290 nan 0.000 0.499 214 E N 0.294 120.464 120.200 -0.050 0.000 2.734 214 E HA 0.445 4.796 4.350 0.001 0.000 0.211 214 E C 1.920 178.465 176.600 -0.091 0.000 0.991 214 E CA -0.318 56.049 56.400 -0.054 0.000 1.065 214 E CB 0.477 30.162 29.700 -0.027 0.000 1.047 214 E HN 0.487 nan 8.360 nan 0.000 0.470 215 L N 0.145 121.277 121.223 -0.152 0.000 2.022 215 L HA 0.002 4.343 4.340 0.001 0.000 0.204 215 L C 2.311 178.868 176.870 -0.521 0.000 1.076 215 L CA 0.927 55.600 54.840 -0.278 0.000 0.749 215 L CB -0.348 41.572 42.059 -0.233 0.000 0.903 215 L HN 0.079 nan 8.230 nan 0.000 0.439 216 R N -0.549 119.571 120.500 -0.634 0.000 2.211 216 R HA -0.174 4.167 4.340 0.001 0.000 0.240 216 R C 2.140 178.307 176.300 -0.220 0.000 1.144 216 R CA 1.665 57.394 56.100 -0.619 0.000 0.992 216 R CB -0.562 29.511 30.300 -0.379 0.000 0.869 216 R HN 0.318 nan 8.270 nan 0.000 0.462 217 T N -0.950 113.516 114.554 -0.146 0.000 3.113 217 T HA -0.096 4.254 4.350 0.001 0.000 0.256 217 T C 1.043 175.721 174.700 -0.036 0.000 1.131 217 T CA 0.693 62.755 62.100 -0.062 0.000 1.074 217 T CB -0.041 68.801 68.868 -0.044 0.000 0.944 217 T HN 0.258 nan 8.240 nan 0.000 0.516 218 H N 0.219 119.218 119.070 -0.119 0.000 2.674 218 H HA 0.427 4.981 4.556 -0.003 0.000 0.274 218 H C -0.606 174.694 175.328 -0.048 0.000 1.121 218 H CA -0.060 55.948 56.048 -0.068 0.000 1.132 218 H CB 0.306 30.033 29.762 -0.058 0.000 1.606 218 H HN 0.169 nan 8.280 nan 0.000 0.558 219 V N 1.569 121.502 119.914 0.032 0.000 2.394 219 V HA 0.135 4.255 4.120 0.001 0.000 0.282 219 V C 0.680 176.860 176.094 0.143 0.000 1.031 219 V CA -0.621 61.733 62.300 0.091 0.000 0.881 219 V CB 1.494 33.260 31.823 -0.095 0.000 0.982 219 V HN 0.341 nan 8.190 nan 0.000 0.451 220 S N 5.786 121.603 115.700 0.196 0.000 2.558 220 S HA 0.181 4.651 4.470 0.001 0.000 0.288 220 S C 0.227 174.927 174.600 0.167 0.000 1.318 220 S CA -0.257 58.040 58.200 0.162 0.000 1.056 220 S CB 0.153 63.471 63.200 0.196 0.000 0.853 220 S HN 0.607 nan 8.310 nan 0.000 0.505 221 R N 1.790 122.323 120.500 0.056 0.000 2.596 221 R HA 0.673 5.014 4.340 0.001 0.000 0.267 221 R C -0.018 176.301 176.300 0.032 0.000 1.026 221 R CA -0.592 55.479 56.100 -0.048 0.000 1.087 221 R CB 0.418 30.632 30.300 -0.144 0.000 1.132 221 R HN 0.901 nan 8.270 nan 0.000 0.531 222 c N -1.321 117.266 118.600 -0.023 0.000 3.291 222 c HA 0.717 5.288 4.570 0.001 0.000 0.316 222 c C -0.913 173.112 174.090 -0.108 0.000 1.391 222 c CA -0.901 55.368 56.329 -0.100 0.000 1.394 222 c CB 1.885 44.313 42.510 -0.137 0.000 1.744 222 c HN 0.792 nan 8.230 nan 0.000 0.461 223 Q N 0.542 120.226 119.800 -0.194 0.000 2.315 223 Q HA 0.706 5.047 4.340 0.001 0.000 0.273 223 Q C -1.821 173.998 176.000 -0.302 0.000 1.053 223 Q CA -0.442 55.251 55.803 -0.184 0.000 0.817 223 Q CB 2.430 31.083 28.738 -0.141 0.000 1.326 223 Q HN 0.790 nan 8.270 nan 0.000 0.423 224 V N 3.278 122.916 119.914 -0.461 0.000 2.394 224 V HA 0.490 4.610 4.120 0.001 0.000 0.282 224 V C -0.484 175.375 176.094 -0.392 0.000 1.031 224 V CA -0.383 61.551 62.300 -0.610 0.000 0.881 224 V CB 1.002 31.983 31.823 -1.404 0.000 0.982 224 V HN 0.878 nan 8.190 nan 0.000 0.451 225 c N 5.479 123.961 118.600 -0.197 0.000 2.667 225 c HA 0.736 5.307 4.570 0.001 0.000 0.323 225 c C -0.021 174.193 174.090 0.206 0.000 1.214 225 c CA -0.913 55.432 56.329 0.026 0.000 1.721 225 c CB 1.589 44.165 42.510 0.109 0.000 2.275 225 c HN 0.911 nan 8.230 nan 0.000 0.491 226 M N 1.831 121.531 119.600 0.167 0.000 2.465 226 M HA 0.444 4.924 4.480 0.001 0.000 0.316 226 M C 0.030 176.147 176.300 -0.305 0.000 1.121 226 M CA -0.372 54.907 55.300 -0.035 0.000 0.934 226 M CB 1.057 33.600 32.600 -0.095 0.000 1.692 226 M HN 0.635 nan 8.290 nan 0.000 0.444 227 R N 4.875 124.791 120.500 -0.973 0.000 3.688 227 R HA 0.266 4.607 4.340 0.001 0.000 0.194 227 R C -0.923 174.966 176.300 -0.684 0.000 1.677 227 R CA 0.428 55.640 56.100 -1.480 0.000 1.351 227 R CB -0.942 28.317 30.300 -1.736 0.000 1.338 227 R HN 0.832 nan 8.270 nan 0.000 0.731 228 R N 0.000 120.253 120.500 -0.412 0.000 2.786 228 R HA 0.000 4.341 4.340 0.001 0.000 0.208 228 R CA 0.000 55.962 56.100 -0.230 0.000 0.921 228 R CB 0.000 30.192 30.300 -0.180 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535