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 1t0u_1_B DATA FIRST_RESID 3 DATA SEQUENCE KSDVFHLGLT KNDLQGATLA IVPGDPDRVE KIAALMDKPV KLASHREFTT DATA SEQUENCE WRAELDGKPV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPLEFPAVA DFECTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRHFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQEIPNAE TMKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.610 176.600 0.016 0.000 0.988 3 K CA 0.000 56.297 56.287 0.016 0.000 0.838 3 K CB 0.000 nan 32.500 nan 0.000 1.064 4 S N 0.062 115.771 115.700 0.016 0.000 3.017 4 S HA -0.219 4.246 4.470 -0.008 0.000 0.283 4 S C 0.322 174.932 174.600 0.017 0.000 1.304 4 S CA 2.671 60.880 58.200 0.014 0.000 1.224 4 S CB -1.768 61.438 63.200 0.010 0.000 1.480 4 S HN 1.308 nan 8.310 nan 0.000 0.698 5 D N -1.650 118.764 120.400 0.023 0.000 2.592 5 D HA 0.731 5.366 4.640 -0.008 0.000 0.263 5 D C -0.600 175.725 176.300 0.042 0.000 1.132 5 D CA 0.425 54.442 54.000 0.028 0.000 0.996 5 D CB 2.237 43.053 40.800 0.027 0.000 1.442 5 D HN 1.006 nan 8.370 nan 0.000 0.486 6 V N 0.311 120.254 119.914 0.049 0.000 2.709 6 V HA 0.466 4.581 4.120 -0.008 0.000 0.308 6 V C 0.463 176.621 176.094 0.106 0.000 1.062 6 V CA -0.816 61.532 62.300 0.080 0.000 0.901 6 V CB 1.387 33.241 31.823 0.051 0.000 1.003 6 V HN 0.684 nan 8.190 nan 0.000 0.425 7 F N 2.999 122.938 119.950 -0.018 0.000 2.051 7 F HA -0.029 4.493 4.527 -0.008 0.000 0.296 7 F C 2.138 177.839 175.800 -0.164 0.000 1.122 7 F CA 2.715 60.647 58.000 -0.114 0.000 1.201 7 F CB -0.418 38.481 39.000 -0.169 0.000 0.978 7 F HN 0.845 nan 8.300 nan 0.000 0.472 8 H N -0.113 118.852 119.070 -0.176 0.000 2.326 8 H HA -0.047 4.504 4.556 -0.008 0.000 0.301 8 H C 2.262 177.479 175.328 -0.184 0.000 1.081 8 H CA 2.098 57.987 56.048 -0.264 0.000 1.334 8 H CB -0.557 29.089 29.762 -0.193 0.000 1.385 8 H HN 0.256 nan 8.280 nan 0.000 0.504 9 L N -1.057 120.134 121.223 -0.053 0.000 2.240 9 L HA 0.110 4.445 4.340 -0.008 0.000 0.211 9 L C 1.224 178.180 176.870 0.143 0.000 1.106 9 L CA 0.637 55.502 54.840 0.043 0.000 0.793 9 L CB -0.361 41.691 42.059 -0.013 0.000 0.927 9 L HN 0.563 nan 8.230 nan 0.000 0.446 10 G N 1.338 110.108 108.800 -0.049 0.000 2.256 10 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.272 10 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.272 10 G C -0.315 174.629 174.900 0.072 0.000 1.076 10 G CA -0.051 45.002 45.100 -0.079 0.000 0.882 10 G HN 0.214 nan 8.290 nan 0.000 0.497 11 L N -0.107 121.140 121.223 0.039 0.000 2.323 11 L HA 0.866 5.201 4.340 -0.008 0.000 0.265 11 L C 0.796 177.680 176.870 0.023 0.000 1.012 11 L CA -0.608 54.256 54.840 0.039 0.000 0.820 11 L CB 2.400 44.482 42.059 0.037 0.000 1.334 11 L HN 0.381 nan 8.230 nan 0.000 0.427 12 T N -3.330 111.234 114.554 0.017 0.000 2.940 12 T HA 0.302 4.647 4.350 -0.008 0.000 0.288 12 T C 0.607 175.313 174.700 0.009 0.000 1.033 12 T CA -0.829 61.279 62.100 0.012 0.000 1.033 12 T CB 2.069 70.942 68.868 0.008 0.000 1.079 12 T HN 0.620 nan 8.240 nan 0.000 0.496 13 K N 0.532 120.937 120.400 0.008 0.000 2.103 13 K HA -0.194 4.121 4.320 -0.008 0.000 0.207 13 K C 2.020 178.620 176.600 -0.000 0.000 1.048 13 K CA 1.648 57.937 56.287 0.004 0.000 0.930 13 K CB -0.293 32.209 32.500 0.004 0.000 0.716 13 K HN 0.671 nan 8.250 nan 0.000 0.444 14 N N 1.257 119.957 118.700 -0.001 0.000 2.223 14 N HA -0.165 4.570 4.740 -0.008 0.000 0.185 14 N C 1.074 176.580 175.510 -0.006 0.000 1.016 14 N CA 1.645 54.692 53.050 -0.004 0.000 0.863 14 N CB -0.063 38.422 38.487 -0.004 0.000 0.983 14 N HN 0.197 nan 8.380 nan 0.000 0.429 15 D N -0.177 120.219 120.400 -0.006 0.000 2.149 15 D HA -0.129 4.506 4.640 -0.008 0.000 0.198 15 D C 1.444 177.738 176.300 -0.009 0.000 0.990 15 D CA 0.811 54.804 54.000 -0.011 0.000 0.839 15 D CB -0.121 40.674 40.800 -0.009 0.000 0.948 15 D HN 0.304 nan 8.370 nan 0.000 0.460 16 L N 0.718 121.937 121.223 -0.006 0.000 2.551 16 L HA -0.029 4.307 4.340 -0.008 0.000 0.228 16 L C 0.737 177.602 176.870 -0.010 0.000 1.153 16 L CA 0.492 55.327 54.840 -0.007 0.000 0.851 16 L CB -0.455 41.598 42.059 -0.011 0.000 0.959 16 L HN -0.068 nan 8.230 nan 0.000 0.451 17 Q N 0.047 119.841 119.800 -0.009 0.000 2.435 17 Q HA -0.276 4.059 4.340 -0.008 0.000 0.286 17 Q C 1.295 177.288 176.000 -0.011 0.000 1.229 17 Q CA 0.985 56.783 55.803 -0.009 0.000 0.884 17 Q CB -2.272 26.461 28.738 -0.008 0.000 1.245 17 Q HN 0.684 nan 8.270 nan 0.000 0.488 18 G N -1.834 106.958 108.800 -0.013 0.000 2.143 18 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.248 18 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.248 18 G C 0.349 175.235 174.900 -0.024 0.000 0.991 18 G CA 0.568 45.659 45.100 -0.016 0.000 0.689 18 G HN 1.179 nan 8.290 nan 0.000 0.522 19 A N -0.058 122.746 122.820 -0.027 0.000 2.498 19 A HA 0.652 4.967 4.320 -0.008 0.000 0.239 19 A C 1.454 179.002 177.584 -0.061 0.000 1.068 19 A CA 1.556 53.570 52.037 -0.040 0.000 0.766 19 A CB 0.320 19.298 19.000 -0.037 0.000 1.003 19 A HN 1.602 nan 8.150 nan 0.000 0.497 20 T N -0.024 114.484 114.554 -0.077 0.000 3.043 20 T HA 0.390 4.735 4.350 -0.008 0.000 0.272 20 T C 0.050 174.648 174.700 -0.169 0.000 0.990 20 T CA 0.025 62.061 62.100 -0.107 0.000 0.897 20 T CB -0.481 68.343 68.868 -0.073 0.000 1.111 20 T HN 0.521 nan 8.240 nan 0.000 0.529 21 L N 1.672 122.801 121.223 -0.156 0.000 2.365 21 L HA 0.878 5.213 4.340 -0.008 0.000 0.273 21 L C -1.296 175.460 176.870 -0.190 0.000 1.000 21 L CA -0.901 53.826 54.840 -0.187 0.000 0.819 21 L CB 1.796 43.790 42.059 -0.109 0.000 1.284 21 L HN 0.225 nan 8.230 nan 0.000 0.418 22 A N 5.649 128.314 122.820 -0.257 0.000 2.393 22 A HA 0.691 5.006 4.320 -0.008 0.000 0.306 22 A C -1.058 176.494 177.584 -0.054 0.000 1.050 22 A CA -0.558 51.390 52.037 -0.149 0.000 0.724 22 A CB 1.192 20.084 19.000 -0.181 0.000 1.248 22 A HN 0.669 nan 8.150 nan 0.000 0.424 23 I N 2.570 123.139 120.570 -0.001 0.000 2.315 23 I HA 0.349 4.514 4.170 -0.008 0.000 0.291 23 I C -0.239 175.916 176.117 0.063 0.000 1.006 23 I CA -0.651 60.666 61.300 0.028 0.000 1.265 23 I CB 1.695 39.700 38.000 0.009 0.000 1.387 23 I HN 0.468 nan 8.210 nan 0.000 0.475 24 V N 6.040 126.009 119.914 0.092 0.000 2.266 24 V HA 0.495 4.610 4.120 -0.008 0.000 0.271 24 V C -2.449 173.691 176.094 0.077 0.000 1.032 24 V CA -1.841 60.524 62.300 0.109 0.000 0.806 24 V CB 0.372 32.294 31.823 0.165 0.000 1.052 24 V HN 0.482 nan 8.190 nan 0.000 0.449 25 P HA 0.327 nan 4.420 nan 0.000 0.279 25 P C 0.891 178.222 177.300 0.051 0.000 1.276 25 P CA 0.157 63.281 63.100 0.040 0.000 0.801 25 P CB 1.953 33.664 31.700 0.018 0.000 1.127 26 G N -0.585 108.237 108.800 0.036 0.000 2.426 26 G HA2 -0.053 3.902 3.960 -0.008 0.000 0.214 26 G HA3 -0.053 3.902 3.960 -0.008 0.000 0.214 26 G C 0.246 175.157 174.900 0.019 0.000 1.156 26 G CA 0.466 45.586 45.100 0.034 0.000 0.802 26 G HN 0.519 nan 8.290 nan 0.000 0.534 27 D N 0.111 120.515 120.400 0.006 0.000 2.280 27 D HA 0.284 4.919 4.640 -0.008 0.000 0.236 27 D C -1.304 174.993 176.300 -0.005 0.000 1.082 27 D CA -2.525 51.469 54.000 -0.010 0.000 0.834 27 D CB 2.384 43.173 40.800 -0.019 0.000 1.100 27 D HN -0.042 nan 8.370 nan 0.000 0.486 28 P HA -0.110 nan 4.420 nan 0.000 0.221 28 P C 0.383 177.681 177.300 -0.003 0.000 1.145 28 P CA 0.717 63.826 63.100 0.016 0.000 0.795 28 P CB 0.540 32.249 31.700 0.015 0.000 0.775 29 D N -0.288 120.099 120.400 -0.021 0.000 2.348 29 D HA -0.076 4.559 4.640 -0.008 0.000 0.216 29 D C 1.946 178.206 176.300 -0.066 0.000 0.970 29 D CA 0.610 54.588 54.000 -0.036 0.000 0.889 29 D CB -0.257 40.525 40.800 -0.031 0.000 0.912 29 D HN 0.409 nan 8.370 nan 0.000 0.524 30 R N -0.066 120.396 120.500 -0.064 0.000 2.362 30 R HA 0.152 4.487 4.340 -0.008 0.000 0.227 30 R C 1.211 177.436 176.300 -0.125 0.000 0.905 30 R CA 0.083 56.133 56.100 -0.084 0.000 1.067 30 R CB -0.102 30.167 30.300 -0.051 0.000 1.078 30 R HN -0.047 nan 8.270 nan 0.000 0.516 31 V N 1.864 121.691 119.914 -0.145 0.000 2.255 31 V HA -0.207 3.908 4.120 -0.008 0.000 0.243 31 V C 2.433 178.238 176.094 -0.480 0.000 1.038 31 V CA 2.180 64.358 62.300 -0.204 0.000 1.008 31 V CB -0.493 31.278 31.823 -0.086 0.000 0.645 31 V HN 0.419 nan 8.190 nan 0.000 0.449 32 E N 0.700 120.446 120.200 -0.757 0.000 2.070 32 E HA -0.317 4.028 4.350 -0.008 0.000 0.197 32 E C 2.368 178.588 176.600 -0.634 0.000 1.004 32 E CA 2.315 58.002 56.400 -1.189 0.000 0.805 32 E CB -0.160 28.975 29.700 -0.941 0.000 0.744 32 E HN 0.604 nan 8.360 nan 0.000 0.451 33 K N 0.708 120.890 120.400 -0.364 0.000 2.097 33 K HA -0.120 4.195 4.320 -0.008 0.000 0.206 33 K C 1.929 178.421 176.600 -0.181 0.000 1.049 33 K CA 1.617 57.770 56.287 -0.223 0.000 0.933 33 K CB -0.868 31.545 32.500 -0.146 0.000 0.717 33 K HN 0.255 nan 8.250 nan 0.000 0.442 34 I N 0.486 120.950 120.570 -0.176 0.000 2.252 34 I HA -0.167 3.998 4.170 -0.008 0.000 0.245 34 I C 3.012 179.056 176.117 -0.122 0.000 1.102 34 I CA 1.069 62.298 61.300 -0.119 0.000 1.385 34 I CB -0.229 37.718 38.000 -0.089 0.000 1.064 34 I HN 0.380 nan 8.210 nan 0.000 0.414 35 A N 0.752 123.462 122.820 -0.183 0.000 1.972 35 A HA -0.117 4.198 4.320 -0.008 0.000 0.219 35 A C 2.482 180.012 177.584 -0.090 0.000 1.169 35 A CA 1.656 53.624 52.037 -0.114 0.000 0.635 35 A CB -0.724 18.210 19.000 -0.110 0.000 0.810 35 A HN 0.430 nan 8.150 nan 0.000 0.446 36 A N -0.617 122.107 122.820 -0.159 0.000 2.121 36 A HA 0.031 4.346 4.320 -0.008 0.000 0.218 36 A C 2.045 179.597 177.584 -0.053 0.000 1.154 36 A CA 1.246 53.225 52.037 -0.096 0.000 0.679 36 A CB -0.507 18.416 19.000 -0.128 0.000 0.795 36 A HN 0.584 nan 8.150 nan 0.000 0.458 37 L N -1.350 119.838 121.223 -0.059 0.000 2.291 37 L HA 0.057 4.393 4.340 -0.008 0.000 0.214 37 L C 1.243 178.098 176.870 -0.024 0.000 1.120 37 L CA 0.508 55.324 54.840 -0.040 0.000 0.799 37 L CB -0.150 41.882 42.059 -0.045 0.000 0.925 37 L HN 0.416 nan 8.230 nan 0.000 0.446 38 M N -1.262 118.328 119.600 -0.016 0.000 2.634 38 M HA 0.261 4.736 4.480 -0.008 0.000 0.251 38 M C -0.503 175.804 176.300 0.012 0.000 1.092 38 M CA -0.899 54.399 55.300 -0.002 0.000 1.015 38 M CB 0.440 33.042 32.600 0.002 0.000 1.427 38 M HN -0.193 nan 8.290 nan 0.000 0.580 39 D N 0.742 121.152 120.400 0.016 0.000 2.253 39 D HA 0.199 4.834 4.640 -0.008 0.000 0.249 39 D C -0.520 175.804 176.300 0.039 0.000 1.049 39 D CA -0.132 53.882 54.000 0.023 0.000 0.929 39 D CB 0.784 41.593 40.800 0.015 0.000 1.176 39 D HN 0.409 nan 8.370 nan 0.000 0.437 40 K N -0.062 120.363 120.400 0.042 0.000 3.311 40 K HA -0.141 4.174 4.320 -0.008 0.000 0.270 40 K C -2.270 174.381 176.600 0.084 0.000 0.927 40 K CA 0.119 56.436 56.287 0.051 0.000 0.706 40 K CB -1.260 31.260 32.500 0.032 0.000 1.418 40 K HN 0.363 nan 8.250 nan 0.000 0.459 41 P HA 0.148 nan 4.420 nan 0.000 0.276 41 P C -0.321 177.155 177.300 0.292 0.000 1.235 41 P CA -0.073 63.176 63.100 0.249 0.000 0.772 41 P CB 1.317 33.169 31.700 0.255 0.000 0.871 42 V N 3.712 123.758 119.914 0.220 0.000 2.841 42 V HA 0.310 4.425 4.120 -0.008 0.000 0.310 42 V C 0.228 175.970 176.094 -0.586 0.000 1.090 42 V CA -0.891 61.328 62.300 -0.135 0.000 0.930 42 V CB 2.629 34.387 31.823 -0.109 0.000 1.014 42 V HN 0.491 nan 8.190 nan 0.000 0.425 43 K N 3.236 122.853 120.400 -1.305 0.000 2.276 43 K HA 0.459 4.774 4.320 -0.008 0.000 0.283 43 K C 0.041 176.237 176.600 -0.674 0.000 1.044 43 K CA -0.230 55.075 56.287 -1.636 0.000 0.944 43 K CB 1.100 32.612 32.500 -1.647 0.000 1.012 43 K HN 0.636 nan 8.250 nan 0.000 0.472 44 L N 2.082 123.034 121.223 -0.452 0.000 2.347 44 L HA 0.266 4.601 4.340 -0.008 0.000 0.196 44 L C 0.823 177.599 176.870 -0.156 0.000 1.072 44 L CA 0.230 54.942 54.840 -0.214 0.000 0.817 44 L CB 0.113 42.114 42.059 -0.097 0.000 1.029 44 L HN 0.691 nan 8.230 nan 0.000 0.478 45 A N -1.218 121.522 122.820 -0.133 0.000 2.568 45 A HA 0.697 5.012 4.320 -0.008 0.000 0.291 45 A C -1.108 176.379 177.584 -0.162 0.000 1.159 45 A CA -0.297 51.660 52.037 -0.133 0.000 0.679 45 A CB 1.869 20.892 19.000 0.038 0.000 1.285 45 A HN -0.127 nan 8.150 nan 0.000 0.428 46 S N -0.312 115.143 115.700 -0.409 0.000 2.481 46 S HA 0.565 5.030 4.470 -0.008 0.000 0.262 46 S C -1.955 172.315 174.600 -0.549 0.000 1.061 46 S CA -0.323 57.703 58.200 -0.289 0.000 1.039 46 S CB -0.029 63.074 63.200 -0.161 0.000 1.170 46 S HN 0.896 nan 8.310 nan 0.000 0.437 47 H N 2.759 121.868 119.070 0.065 0.000 2.856 47 H HA 0.666 5.217 4.556 -0.008 0.000 0.355 47 H C 0.539 175.875 175.328 0.012 0.000 1.079 47 H CA -0.827 55.241 56.048 0.033 0.000 1.240 47 H CB 1.120 30.900 29.762 0.029 0.000 1.701 47 H HN 0.534 nan 8.280 nan 0.000 0.527 48 R N 0.777 121.308 120.500 0.052 0.000 3.853 48 R HA -0.220 4.115 4.340 -0.008 0.000 0.440 48 R C 0.163 176.356 176.300 -0.177 0.000 0.241 48 R CA 1.354 57.399 56.100 -0.091 0.000 1.395 48 R CB -0.823 29.380 30.300 -0.162 0.000 0.984 48 R HN 0.734 nan 8.270 nan 0.000 0.570 49 E N 0.869 120.817 120.200 -0.421 0.000 2.444 49 E HA 0.153 4.498 4.350 -0.008 0.000 0.191 49 E C -0.370 176.049 176.600 -0.302 0.000 1.041 49 E CA 0.203 56.397 56.400 -0.344 0.000 0.883 49 E CB 0.070 29.560 29.700 -0.350 0.000 1.024 49 E HN 0.152 nan 8.360 nan 0.000 0.470 50 F N 0.978 120.968 119.950 0.067 0.000 2.303 50 F HA 0.275 4.797 4.527 -0.008 0.000 0.368 50 F C 0.576 176.424 175.800 0.081 0.000 1.105 50 F CA -0.492 57.557 58.000 0.082 0.000 1.153 50 F CB 0.922 39.986 39.000 0.106 0.000 1.362 50 F HN -0.409 nan 8.300 nan 0.000 0.511 51 T N 1.588 116.282 114.554 0.232 0.000 2.807 51 T HA 0.521 4.866 4.350 -0.008 0.000 0.279 51 T C -0.130 174.715 174.700 0.242 0.000 0.993 51 T CA -0.580 61.638 62.100 0.196 0.000 0.970 51 T CB 1.508 70.482 68.868 0.178 0.000 0.950 51 T HN 0.552 nan 8.240 nan 0.000 0.441 52 T N 2.304 116.997 114.554 0.231 0.000 2.886 52 T HA 0.696 5.041 4.350 -0.008 0.000 0.292 52 T C -1.718 173.143 174.700 0.267 0.000 1.012 52 T CA -0.602 61.644 62.100 0.242 0.000 0.982 52 T CB 0.806 69.765 68.868 0.152 0.000 1.018 52 T HN 0.519 nan 8.240 nan 0.000 0.451 53 W N 2.137 123.445 121.300 0.014 0.000 2.799 53 W HA 0.739 5.394 4.660 -0.008 0.000 0.349 53 W C 0.171 176.690 176.519 -0.000 0.000 1.100 53 W CA -1.028 56.319 57.345 0.004 0.000 1.174 53 W CB 1.714 31.174 29.460 0.000 0.000 1.427 53 W HN 0.700 nan 8.180 nan 0.000 0.547 54 R N 1.244 121.863 120.500 0.198 0.000 2.803 54 R HA 0.900 5.235 4.340 -0.008 0.000 0.276 54 R C -0.849 175.533 176.300 0.136 0.000 0.978 54 R CA -0.490 55.681 56.100 0.118 0.000 0.939 54 R CB 1.775 32.102 30.300 0.044 0.000 1.179 54 R HN 0.644 nan 8.270 nan 0.000 0.472 55 A N 2.144 125.017 122.820 0.089 0.000 2.568 55 A HA 0.512 4.827 4.320 -0.008 0.000 0.291 55 A C -1.669 175.938 177.584 0.038 0.000 1.159 55 A CA -0.780 51.303 52.037 0.076 0.000 0.679 55 A CB 1.700 20.749 19.000 0.081 0.000 1.285 55 A HN 0.705 nan 8.150 nan 0.000 0.428 56 E N -0.523 119.694 120.200 0.029 0.000 2.248 56 E HA 0.557 4.902 4.350 -0.008 0.000 0.267 56 E C -1.964 174.641 176.600 0.007 0.000 0.877 56 E CA -0.736 55.672 56.400 0.014 0.000 0.759 56 E CB 2.550 32.257 29.700 0.012 0.000 1.182 56 E HN 0.380 nan 8.360 nan 0.000 0.418 57 L N 3.115 124.337 121.223 -0.000 0.000 2.404 57 L HA 0.314 4.649 4.340 -0.008 0.000 0.272 57 L C -0.899 175.966 176.870 -0.008 0.000 0.980 57 L CA -0.090 54.747 54.840 -0.006 0.000 0.836 57 L CB 1.088 43.141 42.059 -0.011 0.000 1.238 57 L HN 0.475 nan 8.230 nan 0.000 0.408 58 D N 4.380 124.776 120.400 -0.007 0.000 2.811 58 D HA -0.202 4.433 4.640 -0.008 0.000 0.231 58 D C 1.122 177.418 176.300 -0.006 0.000 1.157 58 D CA 1.653 55.649 54.000 -0.007 0.000 0.716 58 D CB -1.036 39.758 40.800 -0.010 0.000 1.077 58 D HN 1.232 nan 8.370 nan 0.000 0.428 59 G N -1.432 107.366 108.800 -0.004 0.000 2.176 59 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.253 59 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.253 59 G C 0.236 175.134 174.900 -0.004 0.000 0.979 59 G CA 0.521 45.620 45.100 -0.003 0.000 0.641 59 G HN 0.331 nan 8.290 nan 0.000 0.530 60 K N 1.400 121.797 120.400 -0.006 0.000 2.182 60 K HA 0.478 4.793 4.320 -0.008 0.000 0.262 60 K C -2.495 174.100 176.600 -0.007 0.000 0.957 60 K CA -2.039 54.243 56.287 -0.009 0.000 0.842 60 K CB 2.459 34.952 32.500 -0.013 0.000 1.099 60 K HN 0.143 nan 8.250 nan 0.000 0.438 61 P HA 0.120 nan 4.420 nan 0.000 0.271 61 P C -0.484 176.809 177.300 -0.011 0.000 1.216 61 P CA -0.249 62.848 63.100 -0.004 0.000 0.776 61 P CB 0.845 32.541 31.700 -0.006 0.000 0.881 62 V N 4.379 124.291 119.914 -0.004 0.000 3.007 62 V HA 0.448 4.563 4.120 -0.008 0.000 0.311 62 V C 0.322 176.420 176.094 0.007 0.000 1.120 62 V CA -0.716 61.577 62.300 -0.011 0.000 0.980 62 V CB 2.348 34.166 31.823 -0.009 0.000 1.033 62 V HN 0.424 nan 8.190 nan 0.000 0.429 63 I N 2.183 122.750 120.570 -0.004 0.000 2.693 63 I HA 0.663 4.828 4.170 -0.008 0.000 0.303 63 I C -0.965 175.175 176.117 0.039 0.000 1.025 63 I CA -0.738 60.578 61.300 0.027 0.000 1.086 63 I CB 2.333 40.336 38.000 0.006 0.000 1.268 63 I HN 0.306 nan 8.210 nan 0.000 0.440 64 V N 4.281 124.247 119.914 0.087 0.000 2.483 64 V HA 0.481 4.596 4.120 -0.008 0.000 0.297 64 V C -1.015 175.154 176.094 0.125 0.000 1.027 64 V CA -0.576 61.774 62.300 0.083 0.000 0.855 64 V CB 1.602 33.461 31.823 0.060 0.000 0.995 64 V HN 0.858 nan 8.190 nan 0.000 0.424 65 C N 4.820 124.189 119.300 0.116 0.000 2.701 65 C HA 0.738 5.193 4.460 -0.008 0.000 0.336 65 C C 0.339 175.421 174.990 0.153 0.000 1.123 65 C CA -0.286 58.823 59.018 0.151 0.000 1.326 65 C CB 1.275 29.101 27.740 0.143 0.000 1.833 65 C HN 1.046 nan 8.230 nan 0.000 0.473 66 S N 3.218 119.023 115.700 0.174 0.000 2.584 66 S HA 0.436 4.901 4.470 -0.008 0.000 0.273 66 S C 0.891 175.642 174.600 0.253 0.000 1.311 66 S CA 0.347 58.642 58.200 0.159 0.000 1.034 66 S CB 1.376 64.641 63.200 0.107 0.000 0.939 66 S HN 1.080 nan 8.310 nan 0.000 0.513 67 T N -1.139 113.532 114.554 0.195 0.000 3.014 67 T HA 0.522 4.867 4.350 -0.008 0.000 0.250 67 T C 1.211 176.034 174.700 0.204 0.000 1.060 67 T CA 0.271 62.520 62.100 0.248 0.000 1.040 67 T CB -0.887 68.065 68.868 0.139 0.000 0.971 67 T HN 1.854 nan 8.240 nan 0.000 0.497 68 G N 1.457 110.288 108.800 0.053 0.000 2.725 68 G HA2 -0.114 3.841 3.960 -0.008 0.000 0.220 68 G HA3 -0.114 3.841 3.960 -0.008 0.000 0.220 68 G C -0.681 174.218 174.900 -0.002 0.000 1.357 68 G CA -0.474 44.597 45.100 -0.049 0.000 0.866 68 G HN 0.616 nan 8.290 nan 0.000 0.548 69 I N 2.100 122.657 120.570 -0.021 0.000 2.353 69 I HA 0.566 4.731 4.170 -0.008 0.000 0.293 69 I C 1.026 177.156 176.117 0.022 0.000 0.992 69 I CA 0.806 62.105 61.300 0.000 0.000 1.268 69 I CB 0.908 38.897 38.000 -0.018 0.000 1.387 69 I HN 2.075 nan 8.210 nan 0.000 0.478 70 G N 3.813 112.635 108.800 0.036 0.000 2.662 70 G HA2 -0.097 3.858 3.960 -0.008 0.000 0.686 70 G HA3 -0.097 3.858 3.960 -0.008 0.000 0.686 70 G C 0.534 175.467 174.900 0.055 0.000 1.271 70 G CA -0.441 44.687 45.100 0.046 0.000 0.816 70 G HN 0.934 nan 8.290 nan 0.000 0.608 71 G N 0.357 109.194 108.800 0.061 0.000 2.459 71 G HA2 0.050 4.005 3.960 -0.008 0.000 0.217 71 G HA3 0.050 4.005 3.960 -0.008 0.000 0.217 71 G C 0.149 175.093 174.900 0.073 0.000 1.183 71 G CA 2.174 47.316 45.100 0.070 0.000 0.776 71 G HN 0.702 nan 8.290 nan 0.000 0.552 72 P HA -0.112 nan 4.420 nan 0.000 0.214 72 P C 2.327 179.667 177.300 0.066 0.000 1.163 72 P CA 1.975 65.106 63.100 0.051 0.000 0.883 72 P CB -0.164 31.559 31.700 0.037 0.000 0.788 73 S N -1.632 114.124 115.700 0.093 0.000 2.370 73 S HA -0.164 4.301 4.470 -0.008 0.000 0.226 73 S C 1.914 176.634 174.600 0.200 0.000 1.033 73 S CA 2.176 60.480 58.200 0.174 0.000 1.011 73 S CB -1.387 61.887 63.200 0.123 0.000 0.852 73 S HN 0.136 nan 8.310 nan 0.000 0.457 74 T N 1.712 116.333 114.554 0.113 0.000 2.746 74 T HA -0.095 4.250 4.350 -0.008 0.000 0.267 74 T C 2.240 176.931 174.700 -0.014 0.000 1.039 74 T CA 1.669 63.808 62.100 0.065 0.000 1.142 74 T CB -0.612 68.274 68.868 0.031 0.000 0.866 74 T HN 0.744 nan 8.240 nan 0.000 0.444 75 S N 1.539 117.236 115.700 -0.004 0.000 2.382 75 S HA -0.042 4.423 4.470 -0.008 0.000 0.228 75 S C 2.080 176.638 174.600 -0.071 0.000 1.027 75 S CA 0.807 58.987 58.200 -0.033 0.000 0.991 75 S CB -0.808 62.477 63.200 0.142 0.000 0.823 75 S HN 0.473 nan 8.310 nan 0.000 0.469 76 I N 2.353 122.870 120.570 -0.089 0.000 2.226 76 I HA -0.166 3.999 4.170 -0.008 0.000 0.245 76 I C 3.073 179.003 176.117 -0.310 0.000 1.100 76 I CA 1.177 62.335 61.300 -0.237 0.000 1.374 76 I CB -0.659 37.118 38.000 -0.372 0.000 1.057 76 I HN 0.431 nan 8.210 nan 0.000 0.413 77 A N 0.343 122.993 122.820 -0.285 0.000 1.858 77 A HA -0.160 4.155 4.320 -0.008 0.000 0.216 77 A C 2.430 179.947 177.584 -0.112 0.000 1.190 77 A CA 1.889 53.766 52.037 -0.268 0.000 0.617 77 A CB -1.032 17.925 19.000 -0.071 0.000 0.827 77 A HN 0.220 nan 8.150 nan 0.000 0.443 78 V N 0.152 119.986 119.914 -0.134 0.000 2.261 78 V HA -0.301 3.814 4.120 -0.008 0.000 0.246 78 V C 2.578 178.603 176.094 -0.115 0.000 1.047 78 V CA 2.444 64.613 62.300 -0.219 0.000 1.015 78 V CB -0.834 30.683 31.823 -0.510 0.000 0.642 78 V HN 0.815 nan 8.190 nan 0.000 0.446 79 E N 0.157 120.275 120.200 -0.136 0.000 2.070 79 E HA -0.287 4.058 4.350 -0.008 0.000 0.197 79 E C 2.157 178.749 176.600 -0.013 0.000 1.004 79 E CA 1.963 58.322 56.400 -0.068 0.000 0.805 79 E CB -0.131 29.543 29.700 -0.043 0.000 0.744 79 E HN 0.721 nan 8.360 nan 0.000 0.451 80 E N 0.230 120.407 120.200 -0.039 0.000 2.072 80 E HA -0.154 4.191 4.350 -0.008 0.000 0.191 80 E C 2.364 178.980 176.600 0.027 0.000 0.985 80 E CA 0.915 57.307 56.400 -0.014 0.000 0.801 80 E CB -0.072 29.593 29.700 -0.058 0.000 0.750 80 E HN 0.360 nan 8.360 nan 0.000 0.452 81 L N 0.710 121.972 121.223 0.065 0.000 2.083 81 L HA -0.176 4.159 4.340 -0.008 0.000 0.209 81 L C 2.585 179.534 176.870 0.133 0.000 1.083 81 L CA 0.949 55.857 54.840 0.114 0.000 0.752 81 L CB -0.442 41.751 42.059 0.225 0.000 0.899 81 L HN 0.137 nan 8.230 nan 0.000 0.433 82 A N 0.391 123.331 122.820 0.199 0.000 1.930 82 A HA -0.233 4.082 4.320 -0.008 0.000 0.217 82 A C 2.239 179.871 177.584 0.079 0.000 1.175 82 A CA 1.579 53.721 52.037 0.176 0.000 0.627 82 A CB -0.522 18.572 19.000 0.157 0.000 0.815 82 A HN 0.635 nan 8.150 nan 0.000 0.443 83 Q N -1.222 118.612 119.800 0.056 0.000 2.436 83 Q HA 0.032 4.367 4.340 -0.008 0.000 0.209 83 Q C 1.061 177.078 176.000 0.028 0.000 0.965 83 Q CA 0.890 56.715 55.803 0.037 0.000 0.910 83 Q CB -0.241 28.517 28.738 0.033 0.000 0.980 83 Q HN 0.409 nan 8.270 nan 0.000 0.491 84 L N 0.037 121.277 121.223 0.028 0.000 2.592 84 L HA 0.312 4.647 4.340 -0.008 0.000 0.227 84 L C 1.174 178.046 176.870 0.002 0.000 1.127 84 L CA 1.377 56.225 54.840 0.014 0.000 0.884 84 L CB 0.487 42.554 42.059 0.014 0.000 1.065 84 L HN 0.518 nan 8.230 nan 0.000 0.457 85 G N -1.289 107.513 108.800 0.003 0.000 2.192 85 G HA2 -0.181 3.774 3.960 -0.008 0.000 0.193 85 G HA3 -0.181 3.774 3.960 -0.008 0.000 0.193 85 G C 0.300 175.172 174.900 -0.047 0.000 0.999 85 G CA -0.407 44.685 45.100 -0.014 0.000 0.659 85 G HN 0.044 nan 8.290 nan 0.000 0.503 86 I N 1.318 121.840 120.570 -0.079 0.000 2.533 86 I HA 0.306 4.471 4.170 -0.008 0.000 0.284 86 I C 1.506 177.512 176.117 -0.186 0.000 1.109 86 I CA 0.298 61.460 61.300 -0.230 0.000 1.412 86 I CB 0.946 38.687 38.000 -0.432 0.000 1.396 86 I HN 0.234 nan 8.210 nan 0.000 0.543 87 R N 2.754 123.137 120.500 -0.195 0.000 2.419 87 R HA 0.185 4.520 4.340 -0.008 0.000 0.235 87 R C -0.245 176.028 176.300 -0.045 0.000 0.899 87 R CA 0.143 56.216 56.100 -0.044 0.000 1.048 87 R CB 0.652 30.942 30.300 -0.016 0.000 1.182 87 R HN 0.539 nan 8.270 nan 0.000 0.544 88 T N 1.101 115.508 114.554 -0.245 0.000 2.881 88 T HA 0.474 4.819 4.350 -0.008 0.000 0.291 88 T C -1.122 173.392 174.700 -0.311 0.000 0.990 88 T CA -0.363 61.658 62.100 -0.130 0.000 0.976 88 T CB 1.078 69.895 68.868 -0.085 0.000 0.970 88 T HN -0.096 nan 8.240 nan 0.000 0.438 89 F N 2.774 122.718 119.950 -0.010 0.000 2.467 89 F HA 0.571 5.093 4.527 -0.008 0.000 0.336 89 F C -0.146 175.649 175.800 -0.009 0.000 1.123 89 F CA -1.112 56.881 58.000 -0.010 0.000 0.964 89 F CB 1.403 40.393 39.000 -0.017 0.000 1.136 89 F HN 0.209 nan 8.300 nan 0.000 0.447 90 L N 4.172 125.475 121.223 0.133 0.000 2.295 90 L HA 0.517 4.852 4.340 -0.008 0.000 0.281 90 L C -0.180 176.737 176.870 0.078 0.000 1.018 90 L CA -0.866 54.020 54.840 0.077 0.000 0.841 90 L CB 1.408 43.484 42.059 0.028 0.000 1.218 90 L HN 0.499 nan 8.230 nan 0.000 0.424 91 R N 3.484 124.027 120.500 0.071 0.000 2.340 91 R HA 0.528 4.864 4.340 -0.008 0.000 0.300 91 R C -1.036 175.286 176.300 0.036 0.000 1.069 91 R CA -0.128 56.006 56.100 0.056 0.000 0.984 91 R CB 0.859 31.185 30.300 0.044 0.000 1.003 91 R HN 0.523 nan 8.270 nan 0.000 0.459 92 I N 3.287 123.876 120.570 0.032 0.000 2.498 92 I HA 0.804 4.969 4.170 -0.008 0.000 0.290 92 I C -0.640 175.491 176.117 0.022 0.000 1.032 92 I CA -0.070 61.243 61.300 0.021 0.000 1.073 92 I CB 2.069 40.075 38.000 0.011 0.000 1.251 92 I HN 0.744 nan 8.210 nan 0.000 0.426 93 G N 3.779 112.593 108.800 0.023 0.000 2.663 93 G HA2 0.668 4.623 3.960 -0.008 0.000 0.299 93 G HA3 0.668 4.623 3.960 -0.008 0.000 0.299 93 G C -1.526 173.390 174.900 0.027 0.000 1.372 93 G CA -0.379 44.736 45.100 0.024 0.000 0.781 93 G HN 0.665 nan 8.290 nan 0.000 0.491 94 T N -2.059 112.511 114.554 0.028 0.000 2.841 94 T HA 0.745 5.090 4.350 -0.008 0.000 0.283 94 T C -0.421 174.301 174.700 0.036 0.000 1.000 94 T CA -0.699 61.419 62.100 0.030 0.000 0.977 94 T CB 2.038 70.921 68.868 0.025 0.000 0.979 94 T HN 0.806 nan 8.240 nan 0.000 0.446 95 T N 0.552 115.127 114.554 0.035 0.000 2.816 95 T HA 0.732 5.077 4.350 -0.008 0.000 0.299 95 T C -0.145 174.574 174.700 0.031 0.000 1.230 95 T CA -0.320 61.803 62.100 0.038 0.000 1.007 95 T CB 1.441 70.328 68.868 0.032 0.000 1.289 95 T HN 1.061 nan 8.240 nan 0.000 0.508 96 G N 0.440 109.259 108.800 0.033 0.000 2.437 96 G HA2 0.700 4.655 3.960 -0.008 0.000 0.319 96 G HA3 0.700 4.655 3.960 -0.008 0.000 0.319 96 G C -0.615 174.286 174.900 0.002 0.000 1.158 96 G CA -0.210 44.901 45.100 0.019 0.000 0.899 96 G HN 0.941 nan 8.290 nan 0.000 0.502 97 A N 0.279 123.085 122.820 -0.023 0.000 2.330 97 A HA 0.685 5.000 4.320 -0.008 0.000 0.329 97 A C 0.592 178.146 177.584 -0.051 0.000 1.135 97 A CA -0.743 51.256 52.037 -0.064 0.000 0.817 97 A CB 1.031 19.960 19.000 -0.118 0.000 1.269 97 A HN 1.202 nan 8.150 nan 0.000 0.469 98 I N -2.544 117.980 120.570 -0.076 0.000 4.050 98 I HA 0.298 4.463 4.170 -0.008 0.000 0.327 98 I C -0.515 175.563 176.117 -0.065 0.000 1.473 98 I CA -0.212 61.063 61.300 -0.041 0.000 1.124 98 I CB 0.299 38.282 38.000 -0.029 0.000 1.129 98 I HN 0.287 nan 8.210 nan 0.000 0.428 99 Q N 1.847 121.561 119.800 -0.144 0.000 2.322 99 Q HA 0.398 4.733 4.340 -0.008 0.000 0.265 99 Q C -2.069 173.792 176.000 -0.231 0.000 0.985 99 Q CA -1.825 53.867 55.803 -0.184 0.000 0.849 99 Q CB 2.266 30.812 28.738 -0.320 0.000 1.274 99 Q HN -0.019 nan 8.270 nan 0.000 0.449 100 P HA -0.185 nan 4.420 nan 0.000 0.216 100 P C 0.699 177.966 177.300 -0.055 0.000 1.150 100 P CA 1.581 64.656 63.100 -0.042 0.000 0.837 100 P CB 0.104 31.824 31.700 0.033 0.000 0.786 101 H N -2.645 116.399 119.070 -0.042 0.000 2.547 101 H HA 0.210 4.760 4.556 -0.009 0.000 0.266 101 H C 0.507 175.797 175.328 -0.063 0.000 0.988 101 H CA -0.179 55.852 56.048 -0.028 0.000 1.147 101 H CB -0.997 28.760 29.762 -0.008 0.000 1.365 101 H HN 0.080 nan 8.280 nan 0.000 0.589 102 I N 1.859 122.082 120.570 -0.578 0.000 2.353 102 I HA 0.169 4.334 4.170 -0.008 0.000 0.293 102 I C -0.380 175.637 176.117 -0.166 0.000 0.992 102 I CA -0.338 60.677 61.300 -0.476 0.000 1.268 102 I CB 1.238 38.839 38.000 -0.666 0.000 1.387 102 I HN 0.338 nan 8.210 nan 0.000 0.478 103 N N 4.225 122.906 118.700 -0.031 0.000 2.430 103 N HA 0.440 5.175 4.740 -0.008 0.000 0.298 103 N C -0.716 174.793 175.510 -0.001 0.000 1.130 103 N CA -0.893 52.154 53.050 -0.005 0.000 0.894 103 N CB 2.121 40.623 38.487 0.025 0.000 1.209 103 N HN 0.383 nan 8.380 nan 0.000 0.503 104 V N -0.338 119.570 119.914 -0.010 0.000 2.763 104 V HA 0.456 4.571 4.120 -0.008 0.000 0.306 104 V C 1.311 177.394 176.094 -0.018 0.000 1.059 104 V CA 0.461 62.755 62.300 -0.011 0.000 1.138 104 V CB 0.116 31.932 31.823 -0.011 0.000 0.940 104 V HN 1.008 nan 8.190 nan 0.000 0.489 105 G N 2.505 111.289 108.800 -0.028 0.000 2.258 105 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.233 105 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.233 105 G C -0.031 174.832 174.900 -0.062 0.000 1.006 105 G CA 0.248 45.302 45.100 -0.076 0.000 0.620 105 G HN 0.891 nan 8.290 nan 0.000 0.511 106 D N -0.128 120.282 120.400 0.016 0.000 2.371 106 D HA 0.555 5.191 4.640 -0.008 0.000 0.242 106 D C 0.377 176.739 176.300 0.103 0.000 1.218 106 D CA 0.070 54.118 54.000 0.080 0.000 0.945 106 D CB 1.611 42.534 40.800 0.204 0.000 1.137 106 D HN 0.233 nan 8.370 nan 0.000 0.464 107 V N 1.250 121.240 119.914 0.126 0.000 2.604 107 V HA 0.380 4.495 4.120 -0.008 0.000 0.305 107 V C -0.376 175.792 176.094 0.123 0.000 1.043 107 V CA -0.742 61.629 62.300 0.118 0.000 0.888 107 V CB 1.700 33.595 31.823 0.119 0.000 0.995 107 V HN 0.278 nan 8.190 nan 0.000 0.429 108 L N 5.011 126.293 121.223 0.099 0.000 2.313 108 L HA 0.681 5.016 4.340 -0.008 0.000 0.283 108 L C -0.563 176.340 176.870 0.056 0.000 1.013 108 L CA -0.811 54.086 54.840 0.095 0.000 0.816 108 L CB 1.877 43.975 42.059 0.065 0.000 1.236 108 L HN 0.453 nan 8.230 nan 0.000 0.419 109 V N 2.788 122.732 119.914 0.049 0.000 2.409 109 V HA 0.442 4.557 4.120 -0.008 0.000 0.291 109 V C 0.010 176.119 176.094 0.026 0.000 1.020 109 V CA 0.007 62.322 62.300 0.025 0.000 0.848 109 V CB 2.013 33.842 31.823 0.009 0.000 0.990 109 V HN 0.795 nan 8.190 nan 0.000 0.430 110 T N 5.417 119.982 114.554 0.017 0.000 2.749 110 T HA 0.260 4.605 4.350 -0.008 0.000 0.295 110 T C 1.277 175.986 174.700 0.014 0.000 0.936 110 T CA 0.448 62.555 62.100 0.012 0.000 1.060 110 T CB 1.170 70.040 68.868 0.004 0.000 0.904 110 T HN 1.014 nan 8.240 nan 0.000 0.500 111 T N 0.613 115.177 114.554 0.016 0.000 3.009 111 T HA 0.539 4.884 4.350 -0.008 0.000 0.258 111 T C 0.678 175.387 174.700 0.015 0.000 1.063 111 T CA 0.217 62.332 62.100 0.025 0.000 1.139 111 T CB 0.230 69.118 68.868 0.033 0.000 0.890 111 T HN 0.746 nan 8.240 nan 0.000 0.471 112 A N -0.041 122.778 122.820 -0.001 0.000 2.586 112 A HA 0.680 4.995 4.320 -0.008 0.000 0.291 112 A C -1.097 176.468 177.584 -0.032 0.000 1.062 112 A CA -0.824 51.206 52.037 -0.012 0.000 0.666 112 A CB 1.154 20.142 19.000 -0.019 0.000 1.281 112 A HN 0.190 nan 8.150 nan 0.000 0.421 113 S N -0.495 115.183 115.700 -0.036 0.000 2.542 113 S HA 0.627 5.092 4.470 -0.008 0.000 0.293 113 S C -0.518 174.027 174.600 -0.092 0.000 1.089 113 S CA -0.527 57.633 58.200 -0.067 0.000 0.961 113 S CB 1.748 64.923 63.200 -0.042 0.000 1.062 113 S HN 0.922 nan 8.310 nan 0.000 0.483 114 V N 3.078 122.885 119.914 -0.179 0.000 2.488 114 V HA 0.252 4.367 4.120 -0.008 0.000 0.277 114 V C 0.510 176.517 176.094 -0.145 0.000 1.046 114 V CA -0.166 61.993 62.300 -0.235 0.000 0.986 114 V CB 0.290 31.767 31.823 -0.577 0.000 0.989 114 V HN 0.696 nan 8.190 nan 0.000 0.475 115 R N 4.789 125.256 120.500 -0.055 0.000 2.891 115 R HA 0.248 4.583 4.340 -0.008 0.000 0.248 115 R C -0.632 175.702 176.300 0.058 0.000 1.439 115 R CA -0.512 55.600 56.100 0.019 0.000 1.288 115 R CB 0.080 30.414 30.300 0.056 0.000 1.212 115 R HN 0.446 nan 8.270 nan 0.000 0.605 116 L N 2.989 124.256 121.223 0.073 0.000 3.001 116 L HA 0.136 4.471 4.340 -0.008 0.000 0.234 116 L C 0.047 177.018 176.870 0.169 0.000 1.321 116 L CA 0.183 55.129 54.840 0.177 0.000 1.138 116 L CB -0.733 41.467 42.059 0.235 0.000 1.503 116 L HN 0.499 nan 8.230 nan 0.000 0.487 117 D N -3.095 117.385 120.400 0.134 0.000 2.636 117 D HA 0.431 5.066 4.640 -0.008 0.000 0.275 117 D C 0.733 177.110 176.300 0.127 0.000 1.130 117 D CA -0.212 53.863 54.000 0.125 0.000 1.031 117 D CB 1.283 42.147 40.800 0.106 0.000 1.451 117 D HN -0.080 nan 8.370 nan 0.000 0.505 118 G N -0.866 108.012 108.800 0.130 0.000 2.651 118 G HA2 0.235 4.190 3.960 -0.008 0.000 0.207 118 G HA3 0.235 4.190 3.960 -0.008 0.000 0.207 118 G C 1.306 176.327 174.900 0.202 0.000 1.131 118 G CA 0.682 45.868 45.100 0.143 0.000 0.816 118 G HN 0.621 nan 8.290 nan 0.000 0.534 119 A N 1.748 124.683 122.820 0.191 0.000 1.933 119 A HA -0.037 4.278 4.320 -0.008 0.000 0.218 119 A C 2.685 180.461 177.584 0.319 0.000 1.175 119 A CA 2.524 54.700 52.037 0.231 0.000 0.628 119 A CB -0.753 18.351 19.000 0.173 0.000 0.814 119 A HN 0.766 nan 8.150 nan 0.000 0.444 120 S N 0.039 115.899 115.700 0.266 0.000 2.419 120 S HA -0.090 4.375 4.470 -0.008 0.000 0.233 120 S C 1.710 176.448 174.600 0.230 0.000 1.016 120 S CA 1.415 59.796 58.200 0.302 0.000 0.974 120 S CB -0.712 62.602 63.200 0.190 0.000 0.786 120 S HN 0.449 nan 8.310 nan 0.000 0.492 121 L N 0.312 121.607 121.223 0.119 0.000 2.362 121 L HA 0.016 4.351 4.340 -0.008 0.000 0.219 121 L C 2.121 178.882 176.870 -0.183 0.000 1.134 121 L CA 1.026 55.850 54.840 -0.026 0.000 0.807 121 L CB -0.557 41.453 42.059 -0.082 0.000 0.927 121 L HN 0.376 nan 8.230 nan 0.000 0.447 122 H N -2.050 116.871 119.070 -0.249 0.000 2.548 122 H HA 0.020 4.571 4.556 -0.008 0.000 0.268 122 H C 1.343 176.269 175.328 -0.670 0.000 0.975 122 H CA 0.982 56.732 56.048 -0.496 0.000 1.195 122 H CB 0.175 29.530 29.762 -0.677 0.000 1.397 122 H HN 0.210 nan 8.280 nan 0.000 0.572 123 F N -0.654 119.315 119.950 0.032 0.000 2.622 123 F HA 0.533 5.054 4.527 -0.009 0.000 0.288 123 F C 0.962 176.676 175.800 -0.142 0.000 1.120 123 F CA 0.355 58.323 58.000 -0.053 0.000 1.423 123 F CB 0.681 39.645 39.000 -0.060 0.000 1.127 123 F HN 0.038 nan 8.300 nan 0.000 0.588 124 A N -0.051 122.774 122.820 0.007 0.000 2.605 124 A HA 0.578 4.893 4.320 -0.008 0.000 0.294 124 A C -2.817 174.765 177.584 -0.005 0.000 1.062 124 A CA -1.293 50.686 52.037 -0.097 0.000 0.682 124 A CB 0.504 19.289 19.000 -0.358 0.000 1.278 124 A HN -0.182 nan 8.150 nan 0.000 0.410 125 P HA 0.162 nan 4.420 nan 0.000 0.272 125 P C 0.859 178.216 177.300 0.096 0.000 1.230 125 P CA -0.292 62.830 63.100 0.036 0.000 0.788 125 P CB 0.718 32.438 31.700 0.033 0.000 0.949 126 L N 1.948 123.212 121.223 0.069 0.000 2.089 126 L HA -0.233 4.102 4.340 -0.008 0.000 0.213 126 L C 2.382 179.313 176.870 0.101 0.000 1.079 126 L CA 1.999 56.888 54.840 0.082 0.000 0.758 126 L CB -1.269 40.822 42.059 0.054 0.000 0.891 126 L HN 0.477 nan 8.230 nan 0.000 0.433 127 E N -1.082 119.176 120.200 0.096 0.000 2.267 127 E HA -0.276 4.069 4.350 -0.008 0.000 0.197 127 E C 0.885 177.552 176.600 0.112 0.000 0.998 127 E CA 0.383 56.835 56.400 0.085 0.000 0.830 127 E CB -0.861 28.882 29.700 0.072 0.000 0.751 127 E HN 0.435 nan 8.360 nan 0.000 0.491 128 F N 4.277 124.239 119.950 0.020 0.000 2.456 128 F HA 0.199 4.721 4.527 -0.008 0.000 0.358 128 F C -1.985 173.829 175.800 0.022 0.000 1.095 128 F CA -2.536 55.478 58.000 0.023 0.000 1.216 128 F CB 0.734 39.752 39.000 0.031 0.000 1.125 128 F HN -0.160 nan 8.300 nan 0.000 0.549 129 P HA 0.158 nan 4.420 nan 0.000 0.280 129 P C -1.318 175.959 177.300 -0.038 0.000 1.244 129 P CA -0.440 62.545 63.100 -0.192 0.000 0.784 129 P CB 1.361 32.897 31.700 -0.273 0.000 0.913 130 A N 4.261 127.110 122.820 0.047 0.000 3.037 130 A HA 0.360 4.675 4.320 -0.008 0.000 0.272 130 A C 0.426 178.031 177.584 0.034 0.000 1.723 130 A CA -0.389 51.700 52.037 0.087 0.000 1.413 130 A CB -1.052 17.988 19.000 0.066 0.000 1.112 130 A HN 0.375 nan 8.150 nan 0.000 0.606 131 V N 0.532 120.461 119.914 0.025 0.000 2.644 131 V HA 0.668 4.783 4.120 -0.008 0.000 0.295 131 V C 0.809 176.928 176.094 0.042 0.000 1.053 131 V CA -0.560 61.745 62.300 0.009 0.000 0.987 131 V CB 1.142 32.948 31.823 -0.027 0.000 1.006 131 V HN 0.760 nan 8.190 nan 0.000 0.472 132 A N 2.070 124.915 122.820 0.041 0.000 2.304 132 A HA 0.388 4.703 4.320 -0.008 0.000 0.301 132 A C 0.151 177.780 177.584 0.074 0.000 1.132 132 A CA -0.478 51.589 52.037 0.050 0.000 0.819 132 A CB 0.382 19.404 19.000 0.038 0.000 1.094 132 A HN 0.964 nan 8.150 nan 0.000 0.492 133 D N 1.441 121.888 120.400 0.079 0.000 2.458 133 D HA -0.045 4.590 4.640 -0.008 0.000 0.243 133 D C 0.660 177.032 176.300 0.121 0.000 1.146 133 D CA -0.000 54.062 54.000 0.103 0.000 0.877 133 D CB 0.345 41.198 40.800 0.088 0.000 1.176 133 D HN 0.487 nan 8.370 nan 0.000 0.461 134 F N 3.867 123.827 119.950 0.015 0.000 2.161 134 F HA -0.150 4.372 4.527 -0.008 0.000 0.300 134 F C 1.972 177.777 175.800 0.010 0.000 1.089 134 F CA 1.350 59.356 58.000 0.010 0.000 1.282 134 F CB 0.272 39.276 39.000 0.006 0.000 1.010 134 F HN 0.513 nan 8.300 nan 0.000 0.485 135 E N -0.638 119.535 120.200 -0.044 0.000 2.072 135 E HA -0.192 4.153 4.350 -0.008 0.000 0.190 135 E C 2.351 178.864 176.600 -0.146 0.000 0.982 135 E CA 1.330 57.650 56.400 -0.133 0.000 0.803 135 E CB -0.418 29.284 29.700 0.002 0.000 0.755 135 E HN 0.439 nan 8.360 nan 0.000 0.453 136 C N 0.466 119.724 119.300 -0.070 0.000 2.436 136 C HA -0.114 4.341 4.460 -0.008 0.000 0.277 136 C C 2.886 177.823 174.990 -0.089 0.000 1.241 136 C CA 1.187 60.173 59.018 -0.053 0.000 1.721 136 C CB -0.911 26.829 27.740 -0.001 0.000 2.043 136 C HN 0.505 nan 8.230 nan 0.000 0.472 137 T N 0.458 114.950 114.554 -0.105 0.000 2.720 137 T HA -0.174 4.171 4.350 -0.008 0.000 0.268 137 T C 1.780 176.369 174.700 -0.186 0.000 1.037 137 T CA 2.188 64.222 62.100 -0.111 0.000 1.144 137 T CB -0.531 68.294 68.868 -0.072 0.000 0.864 137 T HN 0.600 nan 8.240 nan 0.000 0.444 138 T N 1.988 116.333 114.554 -0.348 0.000 2.652 138 T HA -0.078 4.267 4.350 -0.008 0.000 0.267 138 T C 2.398 176.977 174.700 -0.201 0.000 1.039 138 T CA 1.303 63.181 62.100 -0.369 0.000 1.153 138 T CB -0.636 67.862 68.868 -0.616 0.000 0.863 138 T HN 0.444 nan 8.240 nan 0.000 0.428 139 A N 1.505 124.225 122.820 -0.167 0.000 1.908 139 A HA -0.048 4.267 4.320 -0.008 0.000 0.218 139 A C 2.263 179.796 177.584 -0.085 0.000 1.181 139 A CA 1.189 53.163 52.037 -0.106 0.000 0.627 139 A CB -0.723 18.227 19.000 -0.083 0.000 0.818 139 A HN 0.359 nan 8.150 nan 0.000 0.445 140 L N -0.466 120.709 121.223 -0.081 0.000 2.072 140 L HA -0.100 4.235 4.340 -0.008 0.000 0.205 140 L C 2.663 179.498 176.870 -0.059 0.000 1.079 140 L CA 1.357 56.161 54.840 -0.060 0.000 0.752 140 L CB -1.381 40.652 42.059 -0.044 0.000 0.906 140 L HN 0.257 nan 8.230 nan 0.000 0.436 141 V N 0.019 119.892 119.914 -0.068 0.000 2.343 141 V HA -0.252 3.864 4.120 -0.008 0.000 0.247 141 V C 2.417 178.477 176.094 -0.056 0.000 1.051 141 V CA 1.482 63.747 62.300 -0.057 0.000 1.036 141 V CB -0.436 31.351 31.823 -0.060 0.000 0.654 141 V HN 0.461 nan 8.190 nan 0.000 0.451 142 E N 0.043 120.203 120.200 -0.066 0.000 2.204 142 E HA -0.109 4.236 4.350 -0.008 0.000 0.194 142 E C 2.259 178.828 176.600 -0.052 0.000 0.989 142 E CA 1.067 57.433 56.400 -0.056 0.000 0.824 142 E CB -0.226 29.438 29.700 -0.059 0.000 0.756 142 E HN 0.618 nan 8.360 nan 0.000 0.477 143 A N 1.421 124.206 122.820 -0.059 0.000 1.929 143 A HA 0.021 4.336 4.320 -0.008 0.000 0.216 143 A C 2.363 179.903 177.584 -0.073 0.000 1.176 143 A CA 1.289 53.288 52.037 -0.064 0.000 0.628 143 A CB -0.398 18.562 19.000 -0.067 0.000 0.816 143 A HN 0.271 nan 8.150 nan 0.000 0.444 144 A N 0.231 123.010 122.820 -0.067 0.000 1.877 144 A HA -0.161 4.154 4.320 -0.008 0.000 0.216 144 A C 2.080 179.637 177.584 -0.044 0.000 1.186 144 A CA 1.801 53.799 52.037 -0.065 0.000 0.620 144 A CB -0.472 18.505 19.000 -0.038 0.000 0.822 144 A HN 0.511 nan 8.150 nan 0.000 0.443 145 K N 0.109 120.487 120.400 -0.037 0.000 2.152 145 K HA -0.084 4.231 4.320 -0.008 0.000 0.206 145 K C 2.283 178.868 176.600 -0.025 0.000 1.048 145 K CA 1.382 57.653 56.287 -0.027 0.000 0.933 145 K CB -0.173 32.311 32.500 -0.027 0.000 0.721 145 K HN 0.434 nan 8.250 nan 0.000 0.447 146 S N 1.479 117.158 115.700 -0.036 0.000 2.368 146 S HA -0.106 4.359 4.470 -0.008 0.000 0.225 146 S C 1.849 176.430 174.600 -0.031 0.000 1.030 146 S CA 1.336 59.516 58.200 -0.034 0.000 0.999 146 S CB -0.235 62.940 63.200 -0.042 0.000 0.844 146 S HN 0.456 nan 8.310 nan 0.000 0.459 147 I N -1.328 119.214 120.570 -0.046 0.000 3.810 147 I HA 0.454 4.619 4.170 -0.008 0.000 0.322 147 I C 1.063 177.191 176.117 0.019 0.000 1.288 147 I CA 0.252 61.531 61.300 -0.035 0.000 1.143 147 I CB -0.586 37.350 38.000 -0.106 0.000 1.012 147 I HN 0.273 nan 8.210 nan 0.000 0.423 148 G N 1.570 110.380 108.800 0.017 0.000 2.176 148 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.252 148 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.252 148 G C 0.386 175.332 174.900 0.076 0.000 1.024 148 G CA 0.097 45.219 45.100 0.038 0.000 0.755 148 G HN 0.962 nan 8.290 nan 0.000 0.507 149 A N -0.480 122.406 122.820 0.110 0.000 2.366 149 A HA 0.706 5.021 4.320 -0.008 0.000 0.249 149 A C 0.814 178.432 177.584 0.057 0.000 1.084 149 A CA 0.881 53.034 52.037 0.193 0.000 0.794 149 A CB 0.466 19.659 19.000 0.321 0.000 1.034 149 A HN 0.789 nan 8.150 nan 0.000 0.491 150 T N 2.391 116.960 114.554 0.025 0.000 2.727 150 T HA 0.451 4.796 4.350 -0.008 0.000 0.298 150 T C -0.073 174.543 174.700 -0.139 0.000 0.942 150 T CA 0.241 62.303 62.100 -0.064 0.000 0.997 150 T CB 0.142 68.984 68.868 -0.043 0.000 0.917 150 T HN 0.622 nan 8.240 nan 0.000 0.487 151 T N 4.432 118.857 114.554 -0.215 0.000 2.855 151 T HA 0.399 4.744 4.350 -0.008 0.000 0.281 151 T C -0.495 173.977 174.700 -0.380 0.000 1.007 151 T CA -0.767 61.212 62.100 -0.202 0.000 1.009 151 T CB 0.788 69.608 68.868 -0.081 0.000 0.983 151 T HN 0.501 nan 8.240 nan 0.000 0.455 152 H N 1.173 120.265 119.070 0.038 0.000 2.547 152 H HA 0.522 5.073 4.556 -0.007 0.000 0.342 152 H C -0.986 174.361 175.328 0.032 0.000 1.048 152 H CA -0.500 55.576 56.048 0.048 0.000 1.204 152 H CB 1.729 31.522 29.762 0.051 0.000 1.493 152 H HN 0.267 nan 8.280 nan 0.000 0.511 153 V N 2.765 122.754 119.914 0.125 0.000 2.378 153 V HA 0.697 4.812 4.120 -0.008 0.000 0.288 153 V C 0.533 176.673 176.094 0.076 0.000 1.016 153 V CA -0.276 62.069 62.300 0.075 0.000 0.840 153 V CB 1.282 33.133 31.823 0.046 0.000 0.994 153 V HN 1.070 nan 8.190 nan 0.000 0.431 154 G N 3.295 112.129 108.800 0.056 0.000 2.393 154 G HA2 0.435 4.390 3.960 -0.008 0.000 0.264 154 G HA3 0.435 4.390 3.960 -0.008 0.000 0.264 154 G C -1.417 173.490 174.900 0.012 0.000 1.221 154 G CA -0.427 44.697 45.100 0.039 0.000 0.912 154 G HN 0.459 nan 8.290 nan 0.000 0.483 155 V N 0.829 120.739 119.914 -0.006 0.000 2.509 155 V HA 0.630 4.745 4.120 -0.008 0.000 0.284 155 V C 0.300 176.349 176.094 -0.076 0.000 1.047 155 V CA -0.091 62.185 62.300 -0.040 0.000 0.952 155 V CB 1.284 33.079 31.823 -0.046 0.000 0.988 155 V HN 0.736 nan 8.190 nan 0.000 0.469 156 T N 3.545 118.041 114.554 -0.096 0.000 2.856 156 T HA 0.667 5.012 4.350 -0.008 0.000 0.283 156 T C -0.092 174.489 174.700 -0.199 0.000 1.008 156 T CA -0.278 61.746 62.100 -0.127 0.000 0.997 156 T CB 1.646 70.472 68.868 -0.071 0.000 0.992 156 T HN 0.917 nan 8.240 nan 0.000 0.454 157 A N 2.111 124.758 122.820 -0.288 0.000 2.260 157 A HA 0.638 4.953 4.320 -0.008 0.000 0.308 157 A C 0.264 177.793 177.584 -0.092 0.000 1.254 157 A CA -0.471 51.358 52.037 -0.347 0.000 0.874 157 A CB 0.537 19.145 19.000 -0.653 0.000 1.153 157 A HN 0.623 nan 8.150 nan 0.000 0.527 158 S N 1.870 117.533 115.700 -0.061 0.000 2.461 158 S HA 0.523 4.988 4.470 -0.008 0.000 0.322 158 S C -0.085 174.546 174.600 0.052 0.000 1.063 158 S CA -0.306 57.903 58.200 0.016 0.000 1.120 158 S CB 0.275 63.478 63.200 0.006 0.000 0.968 158 S HN 0.990 nan 8.310 nan 0.000 0.467 159 S N 3.229 118.972 115.700 0.073 0.000 2.501 159 S HA 0.375 4.840 4.470 -0.008 0.000 0.301 159 S C 0.486 175.106 174.600 0.033 0.000 1.096 159 S CA -0.631 57.604 58.200 0.058 0.000 1.063 159 S CB 1.242 64.437 63.200 -0.007 0.000 1.042 159 S HN 0.675 nan 8.310 nan 0.000 0.494 160 D N 1.913 122.340 120.400 0.045 0.000 2.348 160 D HA 0.077 4.712 4.640 -0.008 0.000 0.216 160 D C 0.825 177.139 176.300 0.023 0.000 0.970 160 D CA 0.961 54.990 54.000 0.048 0.000 0.889 160 D CB 0.135 40.979 40.800 0.074 0.000 0.912 160 D HN 0.738 nan 8.370 nan 0.000 0.524 161 T N -3.607 110.927 114.554 -0.032 0.000 2.908 161 T HA 0.291 4.636 4.350 -0.008 0.000 0.290 161 T C 0.559 175.222 174.700 -0.061 0.000 1.034 161 T CA -0.895 61.193 62.100 -0.020 0.000 1.010 161 T CB 1.390 70.223 68.868 -0.058 0.000 1.068 161 T HN -0.122 nan 8.240 nan 0.000 0.481 162 F N 0.194 120.039 119.950 -0.175 0.000 2.416 162 F HA 0.196 4.718 4.527 -0.007 0.000 0.296 162 F C 0.943 176.428 175.800 -0.525 0.000 1.099 162 F CA 0.657 58.442 58.000 -0.358 0.000 1.427 162 F CB -0.083 38.666 39.000 -0.419 0.000 1.079 162 F HN 0.670 nan 8.300 nan 0.000 0.536 163 Y N 0.780 121.033 120.300 -0.077 0.000 2.344 163 Y HA 0.156 4.701 4.550 -0.009 0.000 0.261 163 Y C -0.422 175.286 175.900 -0.320 0.000 1.080 163 Y CA 0.462 58.460 58.100 -0.169 0.000 1.151 163 Y CB -1.987 36.463 38.460 -0.016 0.000 1.059 163 Y HN -0.210 nan 8.280 nan 0.000 0.490 164 P HA -0.089 nan 4.420 nan 0.000 0.218 164 P C 1.446 178.394 177.300 -0.586 0.000 1.149 164 P CA 2.163 65.070 63.100 -0.321 0.000 0.817 164 P CB -0.153 31.402 31.700 -0.241 0.000 0.785 165 G N -0.009 108.382 108.800 -0.681 0.000 2.534 165 G HA2 -0.183 3.773 3.960 -0.008 0.000 0.217 165 G HA3 -0.183 3.773 3.960 -0.008 0.000 0.217 165 G C 1.345 175.907 174.900 -0.562 0.000 1.128 165 G CA 0.251 44.809 45.100 -0.902 0.000 0.784 165 G HN 0.375 nan 8.290 nan 0.000 0.542 166 Q N -0.517 118.866 119.800 -0.693 0.000 2.188 166 Q HA 0.214 4.549 4.340 -0.008 0.000 0.212 166 Q C 0.009 175.686 176.000 -0.538 0.000 0.846 166 Q CA -0.244 54.897 55.803 -1.104 0.000 0.989 166 Q CB 0.492 28.436 28.738 -1.323 0.000 1.114 166 Q HN 0.607 nan 8.270 nan 0.000 0.488 167 E N 1.728 121.711 120.200 -0.362 0.000 2.228 167 E HA -0.241 4.104 4.350 -0.008 0.000 0.213 167 E C -0.978 175.389 176.600 -0.389 0.000 1.282 167 E CA 0.107 56.317 56.400 -0.317 0.000 0.707 167 E CB -0.359 29.302 29.700 -0.067 0.000 1.150 167 E HN 0.330 nan 8.360 nan 0.000 0.362 168 R N 0.302 120.574 120.500 -0.380 0.000 2.308 168 R HA 0.195 4.530 4.340 -0.008 0.000 0.305 168 R C 0.110 176.247 176.300 -0.271 0.000 1.053 168 R CA -0.139 55.830 56.100 -0.218 0.000 0.957 168 R CB 0.479 30.713 30.300 -0.109 0.000 1.022 168 R HN 0.222 nan 8.270 nan 0.000 0.461 169 Y N 0.260 120.581 120.300 0.034 0.000 2.467 169 Y HA 0.034 4.582 4.550 -0.002 0.000 0.250 169 Y C 0.432 176.354 175.900 0.038 0.000 1.155 169 Y CA -0.387 57.730 58.100 0.028 0.000 1.249 169 Y CB 0.530 38.997 38.460 0.011 0.000 1.146 169 Y HN 0.542 nan 8.280 nan 0.000 0.524 170 D N 1.062 121.573 120.400 0.186 0.000 2.845 170 D HA 0.065 4.701 4.640 -0.008 0.000 0.235 170 D C 0.292 176.664 176.300 0.119 0.000 1.158 170 D CA 0.247 54.336 54.000 0.148 0.000 0.990 170 D CB -0.214 40.678 40.800 0.154 0.000 1.094 170 D HN 0.254 nan 8.370 nan 0.000 0.486 171 T N -3.759 110.835 114.554 0.067 0.000 2.716 171 T HA 0.178 4.523 4.350 -0.008 0.000 0.286 171 T C 0.786 175.493 174.700 0.012 0.000 1.052 171 T CA -0.877 61.218 62.100 -0.009 0.000 1.024 171 T CB 1.062 69.899 68.868 -0.052 0.000 1.349 171 T HN 0.009 nan 8.240 nan 0.000 0.525 172 Y N 1.652 121.891 120.300 -0.100 0.000 2.097 172 Y HA -0.106 4.440 4.550 -0.006 0.000 0.282 172 Y C 2.806 178.686 175.900 -0.032 0.000 1.152 172 Y CA 2.856 60.916 58.100 -0.066 0.000 1.136 172 Y CB -0.673 37.737 38.460 -0.084 0.000 0.975 172 Y HN 0.741 nan 8.280 nan 0.000 0.498 173 S N -1.074 114.536 115.700 -0.149 0.000 2.414 173 S HA 0.133 4.598 4.470 -0.008 0.000 0.227 173 S C 1.932 176.471 174.600 -0.101 0.000 1.022 173 S CA 0.761 58.844 58.200 -0.196 0.000 0.958 173 S CB -0.743 62.443 63.200 -0.024 0.000 0.797 173 S HN 1.089 nan 8.310 nan 0.000 0.493 174 G N 2.071 110.862 108.800 -0.015 0.000 2.148 174 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.254 174 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.254 174 G C 0.026 175.036 174.900 0.182 0.000 0.981 174 G CA 0.383 45.528 45.100 0.075 0.000 0.670 174 G HN 1.015 nan 8.290 nan 0.000 0.528 175 R N -1.863 118.712 120.500 0.126 0.000 2.855 175 R HA 0.859 5.194 4.340 -0.008 0.000 0.266 175 R C -1.363 174.969 176.300 0.054 0.000 1.034 175 R CA -1.045 55.157 56.100 0.171 0.000 0.944 175 R CB 1.974 32.330 30.300 0.094 0.000 1.219 175 R HN 0.318 nan 8.270 nan 0.000 0.474 176 V N 1.391 121.345 119.914 0.066 0.000 2.709 176 V HA 0.260 4.375 4.120 -0.008 0.000 0.308 176 V C 0.044 176.144 176.094 0.010 0.000 1.062 176 V CA -1.041 61.230 62.300 -0.048 0.000 0.901 176 V CB 2.038 33.747 31.823 -0.190 0.000 1.003 176 V HN 0.655 nan 8.190 nan 0.000 0.425 177 V N 5.435 125.333 119.914 -0.027 0.000 3.209 177 V HA 0.004 4.119 4.120 -0.008 0.000 0.305 177 V C 1.856 177.898 176.094 -0.087 0.000 1.127 177 V CA 1.092 63.358 62.300 -0.057 0.000 1.235 177 V CB 0.833 32.576 31.823 -0.133 0.000 0.987 177 V HN 0.992 nan 8.190 nan 0.000 0.499 178 R N 3.646 124.129 120.500 -0.027 0.000 2.122 178 R HA -0.204 4.131 4.340 -0.008 0.000 0.236 178 R C 2.035 178.334 176.300 -0.002 0.000 1.129 178 R CA 2.547 58.664 56.100 0.029 0.000 0.925 178 R CB -0.706 29.654 30.300 0.101 0.000 0.850 178 R HN 1.018 nan 8.270 nan 0.000 0.431 179 H N -1.771 117.297 119.070 -0.003 0.000 2.543 179 H HA -0.105 4.446 4.556 -0.008 0.000 0.286 179 H C 1.285 176.464 175.328 -0.249 0.000 1.037 179 H CA 1.009 56.976 56.048 -0.134 0.000 1.250 179 H CB -0.452 29.192 29.762 -0.196 0.000 1.373 179 H HN 0.335 nan 8.280 nan 0.000 0.580 180 F N 1.263 121.093 119.950 -0.200 0.000 2.731 180 F HA 0.217 4.739 4.527 -0.010 0.000 0.298 180 F C 0.913 176.675 175.800 -0.064 0.000 1.106 180 F CA -0.471 57.468 58.000 -0.100 0.000 1.329 180 F CB 0.560 39.475 39.000 -0.142 0.000 1.100 180 F HN -0.147 nan 8.300 nan 0.000 0.592 181 K N 0.709 121.165 120.400 0.092 0.000 2.447 181 K HA 0.224 4.539 4.320 -0.008 0.000 0.281 181 K C 1.174 177.813 176.600 0.064 0.000 1.031 181 K CA 0.862 57.214 56.287 0.109 0.000 1.019 181 K CB 0.097 32.652 32.500 0.091 0.000 0.918 181 K HN 0.341 nan 8.250 nan 0.000 0.476 182 G N 1.820 110.674 108.800 0.090 0.000 2.168 182 G HA2 -0.357 3.598 3.960 -0.008 0.000 0.263 182 G HA3 -0.357 3.598 3.960 -0.008 0.000 0.263 182 G C 0.962 175.825 174.900 -0.063 0.000 0.977 182 G CA 0.818 45.932 45.100 0.023 0.000 0.659 182 G HN 0.688 nan 8.290 nan 0.000 0.533 183 S N -0.756 114.910 115.700 -0.057 0.000 2.406 183 S HA 0.084 4.549 4.470 -0.008 0.000 0.228 183 S C 2.241 176.642 174.600 -0.331 0.000 1.020 183 S CA 1.523 59.554 58.200 -0.282 0.000 0.965 183 S CB -0.232 62.939 63.200 -0.048 0.000 0.798 183 S HN 0.677 nan 8.310 nan 0.000 0.488 184 M N 1.351 120.978 119.600 0.044 0.000 2.117 184 M HA -0.094 4.381 4.480 -0.008 0.000 0.262 184 M C 2.448 178.797 176.300 0.082 0.000 1.065 184 M CA 1.924 57.349 55.300 0.208 0.000 1.114 184 M CB -0.247 32.514 32.600 0.267 0.000 1.361 184 M HN 0.298 nan 8.290 nan 0.000 0.408 185 E N 0.513 120.724 120.200 0.017 0.000 2.110 185 E HA -0.222 4.123 4.350 -0.008 0.000 0.193 185 E C 1.718 178.286 176.600 -0.053 0.000 0.988 185 E CA 1.384 57.783 56.400 -0.002 0.000 0.804 185 E CB -0.161 29.534 29.700 -0.008 0.000 0.745 185 E HN 0.583 nan 8.360 nan 0.000 0.458 186 E N -0.329 119.763 120.200 -0.180 0.000 2.031 186 E HA -0.186 4.159 4.350 -0.008 0.000 0.193 186 E C 2.138 178.675 176.600 -0.104 0.000 0.994 186 E CA 1.026 57.280 56.400 -0.244 0.000 0.800 186 E CB -0.578 28.825 29.700 -0.495 0.000 0.752 186 E HN 0.481 nan 8.360 nan 0.000 0.447 187 W N 1.698 123.005 121.300 0.011 0.000 2.338 187 W HA -0.216 4.441 4.660 -0.005 0.000 0.304 187 W C 2.598 179.087 176.519 -0.049 0.000 1.212 187 W CA 0.450 57.775 57.345 -0.034 0.000 1.264 187 W CB -0.280 29.125 29.460 -0.092 0.000 1.142 187 W HN 0.180 nan 8.180 nan 0.000 0.512 188 Q N 0.202 120.104 119.800 0.170 0.000 2.050 188 Q HA -0.177 4.158 4.340 -0.008 0.000 0.202 188 Q C 2.493 178.538 176.000 0.074 0.000 0.980 188 Q CA 1.712 57.569 55.803 0.090 0.000 0.840 188 Q CB -0.645 28.131 28.738 0.063 0.000 0.898 188 Q HN 0.322 nan 8.270 nan 0.000 0.424 189 A N 0.354 123.208 122.820 0.056 0.000 2.067 189 A HA -0.086 4.229 4.320 -0.008 0.000 0.219 189 A C 1.815 179.431 177.584 0.054 0.000 1.158 189 A CA 1.007 53.069 52.037 0.041 0.000 0.661 189 A CB -0.279 18.730 19.000 0.015 0.000 0.801 189 A HN 0.293 nan 8.150 nan 0.000 0.452 190 M N -1.424 118.229 119.600 0.088 0.000 2.561 190 M HA 0.188 4.663 4.480 -0.008 0.000 0.238 190 M C 1.273 177.627 176.300 0.091 0.000 1.131 190 M CA 0.789 56.151 55.300 0.103 0.000 1.046 190 M CB 0.405 33.109 32.600 0.173 0.000 1.532 190 M HN 0.592 nan 8.290 nan 0.000 0.497 191 G N 0.460 109.308 108.800 0.081 0.000 2.157 191 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.239 191 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.239 191 G C 0.036 174.960 174.900 0.041 0.000 0.982 191 G CA -0.305 44.834 45.100 0.064 0.000 0.650 191 G HN 0.279 nan 8.290 nan 0.000 0.527 192 V N 2.040 121.974 119.914 0.033 0.000 2.599 192 V HA 0.200 4.315 4.120 -0.008 0.000 0.300 192 V C 1.872 177.919 176.094 -0.079 0.000 1.034 192 V CA 1.108 63.379 62.300 -0.049 0.000 1.115 192 V CB 1.161 32.919 31.823 -0.108 0.000 0.934 192 V HN 0.402 nan 8.190 nan 0.000 0.485 193 M N 3.509 123.052 119.600 -0.096 0.000 2.334 193 M HA 0.108 4.583 4.480 -0.008 0.000 0.266 193 M C 0.677 176.894 176.300 -0.140 0.000 1.082 193 M CA 1.256 56.491 55.300 -0.108 0.000 1.141 193 M CB -0.097 32.460 32.600 -0.072 0.000 1.380 193 M HN 1.001 nan 8.290 nan 0.000 0.440 194 N N -2.499 116.097 118.700 -0.173 0.000 3.356 194 N HA 0.278 5.013 4.740 -0.008 0.000 0.246 194 N C -1.815 173.565 175.510 -0.217 0.000 1.480 194 N CA -0.928 52.032 53.050 -0.149 0.000 0.877 194 N CB 0.982 39.433 38.487 -0.060 0.000 1.431 194 N HN -0.128 nan 8.380 nan 0.000 0.500 195 Y N -0.689 119.567 120.300 -0.073 0.000 2.509 195 Y HA 0.604 5.149 4.550 -0.009 0.000 0.341 195 Y C -0.167 175.693 175.900 -0.068 0.000 1.038 195 Y CA -0.162 57.883 58.100 -0.090 0.000 1.089 195 Y CB 1.916 40.306 38.460 -0.118 0.000 1.241 195 Y HN 0.928 nan 8.280 nan 0.000 0.468 196 E N -0.419 119.857 120.200 0.126 0.000 2.394 196 E HA 0.472 4.817 4.350 -0.008 0.000 0.266 196 E C -1.101 175.539 176.600 0.067 0.000 1.065 196 E CA -0.723 55.723 56.400 0.078 0.000 0.885 196 E CB 1.019 30.750 29.700 0.052 0.000 1.659 196 E HN 0.473 nan 8.360 nan 0.000 0.462 197 M N -0.685 118.949 119.600 0.058 0.000 2.289 197 M HA 0.344 4.819 4.480 -0.008 0.000 0.335 197 M C 0.041 176.369 176.300 0.047 0.000 0.961 197 M CA 0.177 55.509 55.300 0.053 0.000 1.018 197 M CB 0.680 33.316 32.600 0.060 0.000 1.678 197 M HN 0.476 nan 8.290 nan 0.000 0.589 198 E N -0.111 120.112 120.200 0.039 0.000 2.474 198 E HA 0.066 4.411 4.350 -0.008 0.000 0.215 198 E C 1.880 178.491 176.600 0.018 0.000 0.867 198 E CA 0.636 57.055 56.400 0.032 0.000 1.135 198 E CB 0.327 30.046 29.700 0.030 0.000 1.147 198 E HN 0.329 nan 8.360 nan 0.000 0.534 199 S N 0.856 116.565 115.700 0.015 0.000 2.399 199 S HA -0.121 4.344 4.470 -0.008 0.000 0.231 199 S C 2.218 176.821 174.600 0.006 0.000 1.022 199 S CA 0.948 59.150 58.200 0.004 0.000 0.983 199 S CB -0.281 62.921 63.200 0.003 0.000 0.803 199 S HN 0.231 nan 8.310 nan 0.000 0.480 200 A N 2.265 125.096 122.820 0.019 0.000 1.873 200 A HA -0.123 4.192 4.320 -0.008 0.000 0.218 200 A C 2.654 180.266 177.584 0.047 0.000 1.193 200 A CA 2.736 54.795 52.037 0.038 0.000 0.629 200 A CB -1.918 17.113 19.000 0.052 0.000 0.826 200 A HN 0.828 nan 8.150 nan 0.000 0.447 201 T N -1.941 112.638 114.554 0.043 0.000 2.812 201 T HA -0.111 4.234 4.350 -0.008 0.000 0.264 201 T C 1.834 176.476 174.700 -0.097 0.000 1.042 201 T CA 1.487 63.607 62.100 0.033 0.000 1.140 201 T CB -0.542 68.375 68.868 0.081 0.000 0.870 201 T HN 0.307 nan 8.240 nan 0.000 0.445 202 L N 1.071 122.232 121.223 -0.104 0.000 1.989 202 L HA 0.066 4.401 4.340 -0.008 0.000 0.211 202 L C 2.478 179.257 176.870 -0.151 0.000 1.071 202 L CA 1.781 56.515 54.840 -0.177 0.000 0.749 202 L CB -0.787 41.201 42.059 -0.119 0.000 0.890 202 L HN 0.354 nan 8.230 nan 0.000 0.431 203 L N -1.367 119.821 121.223 -0.058 0.000 2.056 203 L HA -0.173 4.162 4.340 -0.008 0.000 0.207 203 L C 2.383 179.270 176.870 0.029 0.000 1.078 203 L CA 1.692 56.528 54.840 -0.007 0.000 0.749 203 L CB -1.153 40.920 42.059 0.024 0.000 0.901 203 L HN 0.292 nan 8.230 nan 0.000 0.433 204 T N -0.299 114.281 114.554 0.044 0.000 2.746 204 T HA -0.182 4.164 4.350 -0.008 0.000 0.267 204 T C 1.982 176.653 174.700 -0.047 0.000 1.039 204 T CA 1.332 63.494 62.100 0.103 0.000 1.142 204 T CB -0.158 68.795 68.868 0.143 0.000 0.866 204 T HN 0.187 nan 8.240 nan 0.000 0.444 205 M N 0.491 119.951 119.600 -0.234 0.000 2.065 205 M HA -0.153 4.322 4.480 -0.008 0.000 0.259 205 M C 2.666 178.799 176.300 -0.278 0.000 1.069 205 M CA 1.561 56.568 55.300 -0.489 0.000 1.110 205 M CB -0.645 31.485 32.600 -0.783 0.000 1.328 205 M HN 0.363 nan 8.290 nan 0.000 0.405 206 C N -0.229 118.946 119.300 -0.207 0.000 2.453 206 C HA -0.056 4.399 4.460 -0.008 0.000 0.277 206 C C 2.996 177.991 174.990 0.009 0.000 1.262 206 C CA 0.914 59.875 59.018 -0.096 0.000 1.718 206 C CB -1.374 26.321 27.740 -0.075 0.000 2.031 206 C HN 0.660 nan 8.230 nan 0.000 0.480 207 A N 1.150 124.012 122.820 0.071 0.000 2.019 207 A HA -0.123 4.192 4.320 -0.008 0.000 0.219 207 A C 2.200 179.904 177.584 0.201 0.000 1.164 207 A CA 2.127 54.281 52.037 0.195 0.000 0.644 207 A CB -0.591 18.605 19.000 0.327 0.000 0.805 207 A HN 0.716 nan 8.150 nan 0.000 0.449 208 S N -1.653 114.049 115.700 0.003 0.000 2.548 208 S HA 0.092 4.558 4.470 -0.008 0.000 0.215 208 S C 1.144 175.696 174.600 -0.080 0.000 0.976 208 S CA 0.397 58.483 58.200 -0.190 0.000 0.908 208 S CB 0.031 62.942 63.200 -0.483 0.000 0.781 208 S HN 0.648 nan 8.310 nan 0.000 0.519 209 Q N 0.536 120.315 119.800 -0.035 0.000 2.135 209 Q HA 0.358 4.693 4.340 -0.008 0.000 0.222 209 Q C 0.592 176.603 176.000 0.019 0.000 0.808 209 Q CA 0.013 55.806 55.803 -0.015 0.000 1.049 209 Q CB 0.928 29.642 28.738 -0.039 0.000 1.168 209 Q HN 0.643 nan 8.270 nan 0.000 0.483 210 G N 1.635 110.458 108.800 0.040 0.000 2.249 210 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.273 210 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.273 210 G C -0.147 174.791 174.900 0.064 0.000 1.036 210 G CA 0.307 45.440 45.100 0.054 0.000 0.824 210 G HN 0.264 nan 8.290 nan 0.000 0.504 211 L N -1.114 120.153 121.223 0.073 0.000 2.322 211 L HA 0.684 5.019 4.340 -0.008 0.000 0.269 211 L C 0.872 177.814 176.870 0.120 0.000 1.012 211 L CA -1.265 53.645 54.840 0.117 0.000 0.815 211 L CB 1.480 43.640 42.059 0.167 0.000 1.295 211 L HN 0.087 nan 8.230 nan 0.000 0.438 212 R N 1.292 121.878 120.500 0.143 0.000 2.312 212 R HA 0.768 5.104 4.340 -0.008 0.000 0.311 212 R C -0.823 175.582 176.300 0.174 0.000 1.004 212 R CA -0.510 55.664 56.100 0.124 0.000 0.902 212 R CB 1.676 32.027 30.300 0.085 0.000 1.073 212 R HN 0.690 nan 8.270 nan 0.000 0.457 213 A N 1.463 124.358 122.820 0.125 0.000 2.475 213 A HA 0.848 5.163 4.320 -0.008 0.000 0.301 213 A C -0.755 176.873 177.584 0.074 0.000 1.059 213 A CA -0.669 51.443 52.037 0.124 0.000 0.710 213 A CB 2.236 21.276 19.000 0.067 0.000 1.288 213 A HN 0.770 nan 8.150 nan 0.000 0.408 214 G N -0.179 108.660 108.800 0.065 0.000 2.694 214 G HA2 0.672 4.627 3.960 -0.008 0.000 0.290 214 G HA3 0.672 4.627 3.960 -0.008 0.000 0.290 214 G C -1.210 173.709 174.900 0.032 0.000 1.386 214 G CA -0.448 44.672 45.100 0.035 0.000 0.872 214 G HN 1.082 nan 8.290 nan 0.000 0.475 215 M N 1.290 120.902 119.600 0.019 0.000 2.322 215 M HA 0.657 5.132 4.480 -0.008 0.000 0.286 215 M C -2.000 174.309 176.300 0.014 0.000 1.111 215 M CA -0.797 54.515 55.300 0.020 0.000 0.941 215 M CB 2.263 34.874 32.600 0.019 0.000 1.671 215 M HN 0.641 nan 8.290 nan 0.000 0.470 216 V N 3.817 123.741 119.914 0.015 0.000 2.962 216 V HA 1.047 5.162 4.120 -0.008 0.000 0.313 216 V C -1.558 174.550 176.094 0.023 0.000 1.099 216 V CA -0.060 62.249 62.300 0.016 0.000 0.971 216 V CB 2.107 33.933 31.823 0.005 0.000 1.028 216 V HN 1.061 nan 8.190 nan 0.000 0.430 217 A N 3.411 126.251 122.820 0.033 0.000 2.574 217 A HA 0.870 5.185 4.320 -0.008 0.000 0.297 217 A C -0.313 177.302 177.584 0.052 0.000 1.062 217 A CA -0.089 51.970 52.037 0.037 0.000 0.686 217 A CB 1.730 20.749 19.000 0.032 0.000 1.285 217 A HN 1.570 nan 8.150 nan 0.000 0.403 218 G N -0.039 108.793 108.800 0.055 0.000 2.377 218 G HA2 0.591 4.546 3.960 -0.008 0.000 0.299 218 G HA3 0.591 4.546 3.960 -0.008 0.000 0.299 218 G C -0.074 174.852 174.900 0.044 0.000 1.150 218 G CA 0.049 45.189 45.100 0.066 0.000 0.847 218 G HN 1.939 nan 8.290 nan 0.000 0.501 219 V N 4.147 124.084 119.914 0.039 0.000 2.408 219 V HA 0.381 4.496 4.120 -0.008 0.000 0.267 219 V C 0.937 177.037 176.094 0.010 0.000 1.047 219 V CA -0.273 62.038 62.300 0.019 0.000 0.937 219 V CB 0.108 31.935 31.823 0.007 0.000 0.999 219 V HN 0.718 nan 8.190 nan 0.000 0.472 220 I N 5.198 125.775 120.570 0.012 0.000 3.968 220 I HA 0.487 4.652 4.170 -0.008 0.000 0.328 220 I C 0.221 176.344 176.117 0.009 0.000 1.290 220 I CA 0.309 61.615 61.300 0.010 0.000 1.163 220 I CB 0.527 38.536 38.000 0.015 0.000 1.024 220 I HN 0.546 nan 8.210 nan 0.000 0.413 221 V N -1.764 118.155 119.914 0.008 0.000 3.258 221 V HA 0.542 4.658 4.120 -0.008 0.000 0.299 221 V C -1.466 174.626 176.094 -0.003 0.000 1.376 221 V CA -0.871 61.433 62.300 0.007 0.000 1.063 221 V CB 1.606 33.441 31.823 0.020 0.000 1.103 221 V HN 0.330 nan 8.190 nan 0.000 0.451 222 N N 0.163 118.860 118.700 -0.004 0.000 2.699 222 N HA 0.321 5.056 4.740 -0.008 0.000 0.271 222 N C 0.767 176.275 175.510 -0.003 0.000 1.216 222 N CA -0.369 52.672 53.050 -0.015 0.000 0.844 222 N CB 1.502 39.969 38.487 -0.033 0.000 1.462 222 N HN 0.895 nan 8.380 nan 0.000 0.555 223 R N 0.925 121.428 120.500 0.005 0.000 2.280 223 R HA -0.039 4.296 4.340 -0.008 0.000 0.207 223 R C 0.896 177.206 176.300 0.017 0.000 1.043 223 R CA 1.605 57.714 56.100 0.015 0.000 1.006 223 R CB -0.530 29.782 30.300 0.019 0.000 0.885 223 R HN 0.466 nan 8.270 nan 0.000 0.467 224 T N -2.766 111.793 114.554 0.008 0.000 3.081 224 T HA 0.072 4.417 4.350 -0.008 0.000 0.250 224 T C 0.616 175.319 174.700 0.005 0.000 1.100 224 T CA -0.112 61.994 62.100 0.010 0.000 1.038 224 T CB 0.199 69.069 68.868 0.003 0.000 0.962 224 T HN 0.254 nan 8.240 nan 0.000 0.516 225 Q N 0.770 120.570 119.800 0.000 0.000 2.245 225 Q HA 0.348 4.683 4.340 -0.008 0.000 0.256 225 Q C 0.925 176.929 176.000 0.007 0.000 0.942 225 Q CA -0.533 55.271 55.803 0.001 0.000 0.896 225 Q CB 2.070 30.805 28.738 -0.006 0.000 1.272 225 Q HN 0.280 nan 8.270 nan 0.000 0.442 226 Q N 1.612 121.417 119.800 0.008 0.000 2.123 226 Q HA -0.103 4.232 4.340 -0.008 0.000 0.199 226 Q C -0.007 175.998 176.000 0.009 0.000 0.966 226 Q CA 0.773 56.582 55.803 0.009 0.000 0.845 226 Q CB 0.400 29.144 28.738 0.009 0.000 0.907 226 Q HN 0.618 nan 8.270 nan 0.000 0.439 227 E N 1.235 121.439 120.200 0.007 0.000 2.376 227 E HA 0.091 4.436 4.350 -0.008 0.000 0.266 227 E C -0.381 176.222 176.600 0.006 0.000 1.009 227 E CA -0.307 56.096 56.400 0.006 0.000 0.902 227 E CB 0.423 30.125 29.700 0.004 0.000 0.972 227 E HN 0.351 nan 8.360 nan 0.000 0.439 228 I N 1.771 122.345 120.570 0.007 0.000 2.577 228 I HA 0.484 4.649 4.170 -0.008 0.000 0.300 228 I C -2.183 173.937 176.117 0.005 0.000 0.990 228 I CA -2.583 58.722 61.300 0.008 0.000 1.283 228 I CB 0.700 38.707 38.000 0.011 0.000 1.411 228 I HN 0.364 nan 8.210 nan 0.000 0.515 229 P HA 0.088 nan 4.420 nan 0.000 0.267 229 P C -0.474 176.826 177.300 0.000 0.000 1.201 229 P CA 0.035 63.136 63.100 0.001 0.000 0.775 229 P CB 0.301 32.003 31.700 0.003 0.000 0.854 230 N N 1.708 120.406 118.700 -0.003 0.000 2.571 230 N HA 0.123 4.858 4.740 -0.008 0.000 0.189 230 N C 0.794 176.302 175.510 -0.003 0.000 1.154 230 N CA 0.749 53.796 53.050 -0.004 0.000 0.907 230 N CB -0.532 37.950 38.487 -0.008 0.000 0.977 230 N HN 0.482 nan 8.380 nan 0.000 0.449 231 A N -0.356 122.463 122.820 -0.002 0.000 2.744 231 A HA -0.300 4.015 4.320 -0.008 0.000 0.300 231 A C 1.312 178.894 177.584 -0.003 0.000 1.512 231 A CA 1.926 53.962 52.037 -0.001 0.000 0.851 231 A CB -1.577 17.424 19.000 0.001 0.000 0.987 231 A HN 0.462 nan 8.150 nan 0.000 0.507 232 E N -3.501 116.696 120.200 -0.006 0.000 2.895 232 E HA 0.060 4.405 4.350 -0.008 0.000 0.254 232 E C 1.402 177.995 176.600 -0.011 0.000 1.139 232 E CA 1.209 57.605 56.400 -0.007 0.000 1.832 232 E CB -0.651 29.045 29.700 -0.007 0.000 2.683 232 E HN 0.329 nan 8.360 nan 0.000 1.040 233 T N 1.620 116.165 114.554 -0.015 0.000 3.035 233 T HA 0.068 4.413 4.350 -0.008 0.000 0.268 233 T C 1.720 176.406 174.700 -0.022 0.000 1.109 233 T CA 1.234 63.319 62.100 -0.025 0.000 1.119 233 T CB -0.139 68.712 68.868 -0.028 0.000 0.900 233 T HN 0.137 nan 8.240 nan 0.000 0.503 234 M N 0.720 120.313 119.600 -0.011 0.000 2.123 234 M HA -0.003 4.472 4.480 -0.008 0.000 0.263 234 M C 2.306 178.605 176.300 -0.001 0.000 1.069 234 M CA 1.567 56.865 55.300 -0.005 0.000 1.133 234 M CB -0.296 32.304 32.600 -0.000 0.000 1.356 234 M HN 0.067 nan 8.290 nan 0.000 0.415 235 K N 0.096 120.494 120.400 -0.002 0.000 2.155 235 K HA -0.117 4.199 4.320 -0.008 0.000 0.203 235 K C 1.983 178.587 176.600 0.006 0.000 1.052 235 K CA 1.004 57.291 56.287 0.000 0.000 0.948 235 K CB -0.135 32.363 32.500 -0.003 0.000 0.728 235 K HN 0.472 nan 8.250 nan 0.000 0.448 236 Q N 0.087 119.887 119.800 0.000 0.000 2.119 236 Q HA -0.101 4.234 4.340 -0.008 0.000 0.201 236 Q C 1.942 177.955 176.000 0.021 0.000 0.972 236 Q CA 1.520 57.326 55.803 0.005 0.000 0.847 236 Q CB -0.094 28.632 28.738 -0.019 0.000 0.903 236 Q HN 0.267 nan 8.270 nan 0.000 0.433 237 T N 0.910 115.465 114.554 0.002 0.000 2.777 237 T HA -0.178 4.167 4.350 -0.008 0.000 0.266 237 T C 1.635 176.382 174.700 0.078 0.000 1.040 237 T CA 1.298 63.411 62.100 0.021 0.000 1.141 237 T CB -0.121 68.746 68.868 -0.001 0.000 0.868 237 T HN 0.357 nan 8.240 nan 0.000 0.444 238 E N 0.718 120.945 120.200 0.045 0.000 2.077 238 E HA -0.123 4.222 4.350 -0.008 0.000 0.193 238 E C 2.274 178.898 176.600 0.041 0.000 0.989 238 E CA 1.198 57.620 56.400 0.036 0.000 0.800 238 E CB 0.001 29.709 29.700 0.014 0.000 0.746 238 E HN 0.378 nan 8.360 nan 0.000 0.452 239 S N -0.381 115.347 115.700 0.046 0.000 2.368 239 S HA -0.184 4.281 4.470 -0.008 0.000 0.224 239 S C 1.680 176.316 174.600 0.060 0.000 1.029 239 S CA 1.313 59.535 58.200 0.037 0.000 0.988 239 S CB -0.475 62.745 63.200 0.033 0.000 0.838 239 S HN 0.424 nan 8.310 nan 0.000 0.462 240 H N 1.937 120.999 119.070 -0.013 0.000 2.290 240 H HA -0.031 4.520 4.556 -0.008 0.000 0.298 240 H C 2.180 177.501 175.328 -0.011 0.000 1.087 240 H CA 1.813 57.854 56.048 -0.011 0.000 1.291 240 H CB -0.559 29.199 29.762 -0.007 0.000 1.369 240 H HN 0.337 nan 8.280 nan 0.000 0.492 241 A N -0.259 122.612 122.820 0.085 0.000 1.902 241 A HA -0.130 4.185 4.320 -0.008 0.000 0.217 241 A C 2.701 180.269 177.584 -0.026 0.000 1.181 241 A CA 1.679 53.727 52.037 0.018 0.000 0.623 241 A CB -0.913 18.115 19.000 0.046 0.000 0.818 241 A HN 0.335 nan 8.150 nan 0.000 0.443 242 V N 0.357 120.260 119.914 -0.019 0.000 2.343 242 V HA -0.298 3.817 4.120 -0.008 0.000 0.247 242 V C 2.440 178.503 176.094 -0.052 0.000 1.051 242 V CA 2.390 64.670 62.300 -0.032 0.000 1.036 242 V CB -0.695 31.110 31.823 -0.030 0.000 0.654 242 V HN 0.582 nan 8.190 nan 0.000 0.451 243 K N -0.272 120.085 120.400 -0.072 0.000 2.057 243 K HA -0.123 4.192 4.320 -0.008 0.000 0.207 243 K C 2.088 178.626 176.600 -0.105 0.000 1.049 243 K CA 1.325 57.558 56.287 -0.090 0.000 0.931 243 K CB -0.305 32.124 32.500 -0.119 0.000 0.714 243 K HN 0.291 nan 8.250 nan 0.000 0.440 244 I N 1.004 121.492 120.570 -0.136 0.000 2.127 244 I HA -0.228 3.937 4.170 -0.008 0.000 0.241 244 I C 2.444 178.518 176.117 -0.072 0.000 1.075 244 I CA 1.178 62.407 61.300 -0.118 0.000 1.334 244 I CB -1.089 36.839 38.000 -0.121 0.000 1.040 244 I HN -0.018 nan 8.210 nan 0.000 0.405 245 V N 0.443 120.325 119.914 -0.054 0.000 2.407 245 V HA -0.194 3.921 4.120 -0.008 0.000 0.248 245 V C 2.566 178.638 176.094 -0.037 0.000 1.055 245 V CA 1.311 63.590 62.300 -0.036 0.000 1.049 245 V CB 0.022 31.832 31.823 -0.021 0.000 0.662 245 V HN 0.175 nan 8.190 nan 0.000 0.455 246 V N 0.176 120.065 119.914 -0.042 0.000 2.358 246 V HA -0.197 3.918 4.120 -0.008 0.000 0.246 246 V C 2.537 178.607 176.094 -0.040 0.000 1.047 246 V CA 2.260 64.537 62.300 -0.038 0.000 1.035 246 V CB -0.630 31.169 31.823 -0.039 0.000 0.658 246 V HN 0.700 nan 8.190 nan 0.000 0.452 247 E N 0.954 121.125 120.200 -0.049 0.000 2.106 247 E HA -0.148 4.197 4.350 -0.008 0.000 0.192 247 E C 2.051 178.624 176.600 -0.045 0.000 0.984 247 E CA 1.629 58.001 56.400 -0.048 0.000 0.806 247 E CB -0.431 29.235 29.700 -0.058 0.000 0.750 247 E HN 0.501 nan 8.360 nan 0.000 0.458 248 A N 0.836 123.628 122.820 -0.047 0.000 1.898 248 A HA 0.020 4.335 4.320 -0.008 0.000 0.216 248 A C 2.462 180.022 177.584 -0.040 0.000 1.181 248 A CA 1.920 53.929 52.037 -0.046 0.000 0.620 248 A CB -1.009 17.964 19.000 -0.045 0.000 0.819 248 A HN 0.392 nan 8.150 nan 0.000 0.442 249 A N -0.380 122.419 122.820 -0.035 0.000 1.933 249 A HA -0.188 4.127 4.320 -0.008 0.000 0.218 249 A C 2.221 179.786 177.584 -0.032 0.000 1.175 249 A CA 1.684 53.701 52.037 -0.033 0.000 0.628 249 A CB -0.535 18.446 19.000 -0.031 0.000 0.814 249 A HN 0.531 nan 8.150 nan 0.000 0.444 250 R N -0.426 120.055 120.500 -0.031 0.000 2.117 250 R HA -0.152 4.184 4.340 -0.008 0.000 0.243 250 R C 2.034 178.317 176.300 -0.028 0.000 1.143 250 R CA 1.832 57.915 56.100 -0.028 0.000 0.968 250 R CB -0.155 30.128 30.300 -0.028 0.000 0.863 250 R HN 0.544 nan 8.270 nan 0.000 0.444 251 R N -0.495 119.986 120.500 -0.032 0.000 2.297 251 R HA 0.084 4.419 4.340 -0.008 0.000 0.197 251 R C 1.395 177.677 176.300 -0.031 0.000 0.943 251 R CA 0.337 56.417 56.100 -0.032 0.000 1.038 251 R CB 0.324 30.600 30.300 -0.040 0.000 0.957 251 R HN 0.227 nan 8.270 nan 0.000 0.484 252 L N 0.473 121.677 121.223 -0.031 0.000 2.693 252 L HA 0.223 4.558 4.340 -0.008 0.000 0.235 252 L C 0.491 177.345 176.870 -0.026 0.000 1.127 252 L CA -0.222 54.601 54.840 -0.028 0.000 0.914 252 L CB 0.172 42.213 42.059 -0.031 0.000 1.193 252 L HN 0.051 nan 8.230 nan 0.000 0.502 253 L N 0.000 121.208 121.223 -0.025 0.000 2.949 253 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 253 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 253 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502