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 1he1_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.314 177.300 0.024 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 Q N 1.830 121.646 119.800 0.027 0.000 2.352 2 Q HA 0.565 4.905 4.340 -0.000 0.000 0.260 2 Q C -0.550 175.471 176.000 0.036 0.000 0.976 2 Q CA -0.185 55.635 55.803 0.029 0.000 0.881 2 Q CB 0.870 29.626 28.738 0.029 0.000 1.235 2 Q HN 0.593 nan 8.270 nan 0.000 0.419 3 A N 5.675 128.517 122.820 0.037 0.000 2.260 3 A HA 0.561 4.881 4.320 -0.000 0.000 0.314 3 A C -0.766 176.847 177.584 0.049 0.000 1.257 3 A CA -0.620 51.445 52.037 0.047 0.000 0.871 3 A CB 0.437 19.466 19.000 0.049 0.000 1.166 3 A HN 0.795 nan 8.150 nan 0.000 0.522 4 I N 2.254 122.861 120.570 0.061 0.000 2.436 4 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 4 I C 0.045 176.207 176.117 0.074 0.000 1.010 4 I CA -0.526 60.807 61.300 0.055 0.000 1.098 4 I CB 2.086 40.121 38.000 0.058 0.000 1.266 4 I HN 0.701 nan 8.210 nan 0.000 0.434 5 K N 6.259 126.682 120.400 0.037 0.000 2.253 5 K HA 0.419 4.739 4.320 -0.000 0.000 0.277 5 K C -1.171 175.404 176.600 -0.042 0.000 1.053 5 K CA -0.358 55.950 56.287 0.035 0.000 0.892 5 K CB 1.239 33.689 32.500 -0.085 0.000 1.102 5 K HN 0.705 nan 8.250 nan 0.000 0.469 6 C N 5.403 124.739 119.300 0.060 0.000 2.319 6 C HA 0.586 5.046 4.460 -0.000 0.000 0.323 6 C C -0.768 174.236 174.990 0.023 0.000 1.277 6 C CA -0.486 58.531 59.018 -0.003 0.000 1.517 6 C CB 0.257 28.066 27.740 0.115 0.000 2.206 6 C HN 0.631 nan 8.230 nan 0.000 0.486 7 V N 6.883 126.663 119.914 -0.222 0.000 2.435 7 V HA 0.519 4.639 4.120 -0.000 0.000 0.290 7 V C -0.144 175.973 176.094 0.039 0.000 1.030 7 V CA -0.380 61.858 62.300 -0.103 0.000 0.881 7 V CB 1.760 33.376 31.823 -0.345 0.000 0.983 7 V HN 0.730 nan 8.190 nan 0.000 0.445 8 V N 5.887 125.881 119.914 0.133 0.000 2.384 8 V HA 0.653 4.773 4.120 -0.000 0.000 0.287 8 V C -0.095 176.046 176.094 0.078 0.000 1.020 8 V CA -0.436 61.929 62.300 0.107 0.000 0.850 8 V CB 1.610 33.490 31.823 0.094 0.000 0.987 8 V HN 0.761 nan 8.190 nan 0.000 0.436 9 V N 1.810 121.725 119.914 0.001 0.000 3.074 9 V HA 1.167 5.287 4.120 -0.000 0.000 0.314 9 V C 0.026 175.748 176.094 -0.621 0.000 1.117 9 V CA -0.141 62.009 62.300 -0.250 0.000 1.014 9 V CB 1.674 33.419 31.823 -0.130 0.000 1.057 9 V HN 1.455 nan 8.190 nan 0.000 0.438 10 G N 0.470 108.485 108.800 -1.309 0.000 2.350 10 G HA2 0.332 4.292 3.960 -0.000 0.000 0.304 10 G HA3 0.332 4.292 3.960 -0.000 0.000 0.304 10 G C -1.720 172.790 174.900 -0.649 0.000 1.421 10 G CA -0.651 43.656 45.100 -1.322 0.000 0.934 10 G HN 0.926 nan 8.290 nan 0.000 0.632 11 D N -0.098 120.313 120.400 0.018 0.000 2.443 11 D HA 0.429 5.069 4.640 -0.000 0.000 0.234 11 D C 1.314 177.712 176.300 0.165 0.000 1.172 11 D CA 1.332 55.527 54.000 0.325 0.000 0.878 11 D CB 0.587 41.603 40.800 0.360 0.000 1.204 11 D HN 0.784 nan 8.370 nan 0.000 0.453 12 G N -0.074 108.848 108.800 0.204 0.000 2.380 12 G HA2 0.360 4.320 3.960 -0.000 0.000 0.242 12 G HA3 0.360 4.320 3.960 -0.000 0.000 0.242 12 G C 0.749 175.713 174.900 0.107 0.000 1.298 12 G CA 0.166 45.356 45.100 0.150 0.000 0.878 12 G HN 0.917 nan 8.290 nan 0.000 0.542 13 A N 0.334 123.199 122.820 0.074 0.000 3.201 13 A HA -0.218 4.102 4.320 -0.000 0.000 0.260 13 A C 1.852 179.460 177.584 0.040 0.000 1.222 13 A CA 1.932 53.989 52.037 0.032 0.000 1.124 13 A CB -2.228 16.775 19.000 0.005 0.000 1.155 13 A HN 2.199 nan 8.150 nan 0.000 0.924 14 V N -3.397 116.547 119.914 0.051 0.000 3.217 14 V HA 0.480 4.600 4.120 -0.000 0.000 0.264 14 V C 1.879 177.982 176.094 0.016 0.000 1.135 14 V CA 1.544 63.869 62.300 0.042 0.000 1.142 14 V CB -0.330 31.522 31.823 0.048 0.000 0.754 14 V HN 2.518 nan 8.190 nan 0.000 0.484 15 G N 0.102 108.914 108.800 0.021 0.000 2.145 15 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.145 15 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.145 15 G C 0.510 175.422 174.900 0.020 0.000 1.017 15 G CA 0.247 45.362 45.100 0.025 0.000 0.682 15 G HN 0.470 nan 8.290 nan 0.000 0.504 16 K N -0.290 120.121 120.400 0.017 0.000 2.026 16 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 16 K C 2.554 179.189 176.600 0.057 0.000 1.048 16 K CA 1.918 58.223 56.287 0.030 0.000 0.929 16 K CB -0.280 32.229 32.500 0.014 0.000 0.713 16 K HN 0.305 nan 8.250 nan 0.000 0.439 17 T N 0.918 115.500 114.554 0.046 0.000 2.777 17 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 17 T C 2.169 176.828 174.700 -0.068 0.000 1.040 17 T CA 1.137 63.253 62.100 0.028 0.000 1.141 17 T CB -0.398 68.490 68.868 0.033 0.000 0.868 17 T HN 0.291 nan 8.240 nan 0.000 0.444 18 C N 1.069 120.311 119.300 -0.097 0.000 2.425 18 C HA 0.045 4.505 4.460 -0.000 0.000 0.277 18 C C 2.662 177.618 174.990 -0.057 0.000 1.280 18 C CA 0.301 59.192 59.018 -0.211 0.000 1.744 18 C CB -1.363 26.219 27.740 -0.263 0.000 1.989 18 C HN 0.570 nan 8.230 nan 0.000 0.491 19 L N 0.158 121.405 121.223 0.040 0.000 2.017 19 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 19 L C 2.374 179.339 176.870 0.158 0.000 1.073 19 L CA 1.754 56.669 54.840 0.124 0.000 0.745 19 L CB -0.343 41.784 42.059 0.113 0.000 0.894 19 L HN 0.331 nan 8.230 nan 0.000 0.432 20 L N -0.403 120.886 121.223 0.110 0.000 2.056 20 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 20 L C 2.551 179.339 176.870 -0.138 0.000 1.078 20 L CA 0.711 55.592 54.840 0.068 0.000 0.749 20 L CB -0.416 41.740 42.059 0.161 0.000 0.901 20 L HN 0.297 nan 8.230 nan 0.000 0.433 21 I N -0.835 119.585 120.570 -0.250 0.000 2.286 21 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 21 I C 2.765 178.777 176.117 -0.174 0.000 1.104 21 I CA 1.265 62.364 61.300 -0.336 0.000 1.397 21 I CB -0.988 36.797 38.000 -0.359 0.000 1.072 21 I HN 0.213 nan 8.210 nan 0.000 0.417 22 S N 0.089 115.750 115.700 -0.065 0.000 2.383 22 S HA -0.249 4.220 4.470 -0.000 0.000 0.229 22 S C 2.167 176.789 174.600 0.037 0.000 1.030 22 S CA 1.354 59.575 58.200 0.035 0.000 1.002 22 S CB -0.371 62.926 63.200 0.161 0.000 0.829 22 S HN 0.465 nan 8.310 nan 0.000 0.467 23 Y N 2.275 122.513 120.300 -0.102 0.000 2.206 23 Y HA -0.038 4.512 4.550 -0.000 0.000 0.292 23 Y C 2.756 178.522 175.900 -0.224 0.000 1.123 23 Y CA 2.156 60.152 58.100 -0.172 0.000 1.142 23 Y CB -1.014 37.228 38.460 -0.364 0.000 1.006 23 Y HN 0.451 nan 8.280 nan 0.000 0.518 24 T N -3.367 111.001 114.554 -0.310 0.000 2.904 24 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 24 T C 1.632 176.155 174.700 -0.294 0.000 1.059 24 T CA 1.614 63.495 62.100 -0.365 0.000 1.137 24 T CB -0.966 67.754 68.868 -0.247 0.000 0.879 24 T HN 0.487 nan 8.240 nan 0.000 0.467 25 T N -2.153 112.262 114.554 -0.232 0.000 3.001 25 T HA 0.232 4.582 4.350 -0.000 0.000 0.251 25 T C 1.008 175.626 174.700 -0.137 0.000 1.040 25 T CA 0.399 62.395 62.100 -0.174 0.000 0.985 25 T CB -0.451 68.323 68.868 -0.156 0.000 1.011 25 T HN 0.377 nan 8.240 nan 0.000 0.509 26 N N 0.532 119.150 118.700 -0.136 0.000 2.878 26 N HA -0.140 4.600 4.740 -0.000 0.000 0.247 26 N C -0.366 175.127 175.510 -0.029 0.000 1.021 26 N CA 0.920 53.919 53.050 -0.084 0.000 0.873 26 N CB -1.432 36.999 38.487 -0.093 0.000 1.128 26 N HN 1.003 nan 8.380 nan 0.000 0.571 27 A N -0.326 122.482 122.820 -0.020 0.000 2.455 27 A HA 0.596 4.916 4.320 -0.000 0.000 0.300 27 A C -0.614 177.015 177.584 0.074 0.000 1.040 27 A CA -0.619 51.437 52.037 0.031 0.000 0.697 27 A CB 0.580 19.582 19.000 0.004 0.000 1.265 27 A HN 0.269 nan 8.150 nan 0.000 0.407 28 F N 3.067 122.995 119.950 -0.035 0.000 2.572 28 F HA 0.437 4.964 4.527 -0.000 0.000 0.370 28 F C -1.830 173.951 175.800 -0.032 0.000 1.103 28 F CA -1.116 56.868 58.000 -0.027 0.000 1.286 28 F CB 0.436 39.428 39.000 -0.014 0.000 1.105 28 F HN 0.359 nan 8.300 nan 0.000 0.583 29 P HA 0.060 nan 4.420 nan 0.000 0.264 29 P C 0.482 177.704 177.300 -0.131 0.000 1.183 29 P CA 0.523 63.447 63.100 -0.295 0.000 0.763 29 P CB 0.662 32.125 31.700 -0.394 0.000 0.807 30 G N 2.254 111.027 108.800 -0.045 0.000 2.484 30 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.218 30 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.218 30 G C 0.220 175.134 174.900 0.022 0.000 1.130 30 G CA 0.309 45.420 45.100 0.019 0.000 0.784 30 G HN 0.680 nan 8.290 nan 0.000 0.543 31 E N -1.898 118.295 120.200 -0.011 0.000 2.445 31 E HA 0.379 4.729 4.350 -0.000 0.000 0.279 31 E C -1.685 174.937 176.600 0.036 0.000 1.018 31 E CA -1.239 55.178 56.400 0.028 0.000 0.816 31 E CB 0.858 30.570 29.700 0.020 0.000 1.356 31 E HN -0.037 nan 8.360 nan 0.000 0.462 32 Y N 2.043 122.313 120.300 -0.050 0.000 2.336 32 Y HA 0.480 5.030 4.550 0.000 0.000 0.335 32 Y C -0.907 174.967 175.900 -0.042 0.000 1.046 32 Y CA -0.603 57.464 58.100 -0.055 0.000 1.198 32 Y CB 0.616 39.061 38.460 -0.025 0.000 1.182 32 Y HN 0.424 nan 8.280 nan 0.000 0.502 33 I N 9.596 129.906 120.570 -0.432 0.000 2.382 33 I HA 0.310 4.480 4.170 -0.000 0.000 0.285 33 I C -2.289 173.450 176.117 -0.630 0.000 1.007 33 I CA -2.191 58.806 61.300 -0.505 0.000 1.142 33 I CB 1.429 39.297 38.000 -0.220 0.000 1.289 33 I HN 0.548 nan 8.210 nan 0.000 0.453 34 P HA 0.054 nan 4.420 nan 0.000 0.266 34 P C -0.632 176.568 177.300 -0.167 0.000 1.195 34 P CA 0.171 63.026 63.100 -0.408 0.000 0.768 34 P CB 0.437 31.978 31.700 -0.265 0.000 0.838 35 T N 1.988 116.507 114.554 -0.058 0.000 2.779 35 T HA 0.283 4.633 4.350 -0.000 0.000 0.280 35 T C 1.045 175.666 174.700 -0.132 0.000 0.987 35 T CA -0.442 61.617 62.100 -0.068 0.000 0.966 35 T CB 1.290 70.145 68.868 -0.022 0.000 0.933 35 T HN -0.008 nan 8.240 nan 0.000 0.442 36 V N 2.145 121.971 119.914 -0.147 0.000 2.806 36 V HA 0.468 4.588 4.120 -0.000 0.000 0.239 36 V C -0.280 175.809 176.094 -0.008 0.000 1.113 36 V CA 0.329 62.479 62.300 -0.249 0.000 1.137 36 V CB 0.180 31.873 31.823 -0.217 0.000 0.865 36 V HN 0.840 nan 8.190 nan 0.000 0.482 37 F N -0.012 119.859 119.950 -0.131 0.000 2.669 37 F HA 0.629 5.155 4.527 -0.001 0.000 0.315 37 F C -1.899 173.816 175.800 -0.143 0.000 1.109 37 F CA -0.631 57.312 58.000 -0.095 0.000 1.028 37 F CB 1.555 40.521 39.000 -0.056 0.000 1.287 37 F HN -0.017 nan 8.300 nan 0.000 0.452 38 D N 2.576 122.432 120.400 -0.907 0.000 2.710 38 D HA 0.378 5.018 4.640 -0.000 0.000 0.276 38 D C -2.025 173.535 176.300 -1.233 0.000 1.267 38 D CA -0.372 53.152 54.000 -0.794 0.000 0.772 38 D CB 2.422 42.939 40.800 -0.471 0.000 1.299 38 D HN 0.803 nan 8.370 nan 0.000 0.421 39 N N -0.366 117.605 118.700 -1.216 0.000 2.367 39 N HA 0.588 5.328 4.740 -0.000 0.000 0.278 39 N C -1.644 173.215 175.510 -1.085 0.000 1.117 39 N CA -0.643 51.594 53.050 -1.355 0.000 0.867 39 N CB 1.620 39.175 38.487 -1.553 0.000 1.649 39 N HN 0.171 nan 8.380 nan 0.000 0.479 40 Y N -0.119 119.963 120.300 -0.362 0.000 2.693 40 Y HA 0.787 5.337 4.550 -0.001 0.000 0.331 40 Y C 0.069 175.854 175.900 -0.191 0.000 1.092 40 Y CA -0.963 56.998 58.100 -0.232 0.000 1.131 40 Y CB 1.795 40.149 38.460 -0.177 0.000 1.318 40 Y HN 0.838 nan 8.280 nan 0.000 0.510 41 S N -0.089 115.632 115.700 0.034 0.000 2.607 41 S HA 0.982 5.452 4.470 -0.000 0.000 0.273 41 S C -1.429 173.157 174.600 -0.022 0.000 1.148 41 S CA -0.479 57.719 58.200 -0.004 0.000 0.833 41 S CB 2.044 65.230 63.200 -0.023 0.000 1.130 41 S HN 1.440 nan 8.310 nan 0.000 0.470 42 A N 1.441 124.248 122.820 -0.021 0.000 2.566 42 A HA 0.719 5.039 4.320 -0.000 0.000 0.297 42 A C -1.643 175.924 177.584 -0.028 0.000 1.059 42 A CA -0.908 51.090 52.037 -0.065 0.000 0.691 42 A CB 1.181 20.105 19.000 -0.126 0.000 1.282 42 A HN 0.719 nan 8.150 nan 0.000 0.401 43 N N 1.146 119.818 118.700 -0.046 0.000 2.457 43 N HA 0.454 5.194 4.740 -0.000 0.000 0.250 43 N C -1.017 174.480 175.510 -0.023 0.000 0.982 43 N CA -0.115 52.924 53.050 -0.019 0.000 0.941 43 N CB 1.981 40.455 38.487 -0.023 0.000 1.120 43 N HN 0.557 nan 8.380 nan 0.000 0.505 44 V N 2.732 122.654 119.914 0.013 0.000 3.001 44 V HA 0.533 4.652 4.120 -0.000 0.000 0.314 44 V C -0.942 175.176 176.094 0.041 0.000 1.099 44 V CA -0.800 61.517 62.300 0.029 0.000 0.989 44 V CB 2.368 34.246 31.823 0.092 0.000 1.040 44 V HN 0.465 nan 8.190 nan 0.000 0.434 45 M N 4.859 124.482 119.600 0.040 0.000 2.114 45 M HA 0.507 4.987 4.480 -0.000 0.000 0.332 45 M C -1.134 175.197 176.300 0.052 0.000 1.014 45 M CA -0.393 54.930 55.300 0.038 0.000 0.956 45 M CB 1.187 33.801 32.600 0.024 0.000 1.551 45 M HN 0.423 nan 8.290 nan 0.000 0.427 46 V N 3.967 123.912 119.914 0.052 0.000 2.444 46 V HA 0.304 4.424 4.120 -0.000 0.000 0.294 46 V C -0.159 175.959 176.094 0.041 0.000 1.022 46 V CA -0.630 61.703 62.300 0.055 0.000 0.850 46 V CB 1.720 33.582 31.823 0.065 0.000 0.992 46 V HN 0.894 nan 8.190 nan 0.000 0.426 47 D N 4.149 124.570 120.400 0.036 0.000 2.708 47 D HA -0.194 4.446 4.640 -0.000 0.000 0.236 47 D C 1.322 177.636 176.300 0.025 0.000 1.146 47 D CA 1.548 55.565 54.000 0.028 0.000 0.662 47 D CB -1.057 39.759 40.800 0.027 0.000 1.059 47 D HN 1.456 nan 8.370 nan 0.000 0.428 48 G N -0.433 108.382 108.800 0.024 0.000 2.166 48 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.260 48 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.260 48 G C 0.174 175.086 174.900 0.020 0.000 0.986 48 G CA 0.917 46.029 45.100 0.020 0.000 0.683 48 G HN 0.506 nan 8.290 nan 0.000 0.527 49 K N 1.354 121.768 120.400 0.025 0.000 2.274 49 K HA 0.466 4.786 4.320 -0.000 0.000 0.262 49 K C -2.538 174.078 176.600 0.028 0.000 0.961 49 K CA -2.063 54.238 56.287 0.025 0.000 0.833 49 K CB 2.756 35.272 32.500 0.026 0.000 1.102 49 K HN 0.056 nan 8.250 nan 0.000 0.436 50 P HA 0.079 nan 4.420 nan 0.000 0.271 50 P C -0.678 176.639 177.300 0.029 0.000 1.216 50 P CA -0.260 62.853 63.100 0.023 0.000 0.771 50 P CB 1.002 32.711 31.700 0.016 0.000 0.864 51 V N 4.136 124.071 119.914 0.035 0.000 2.686 51 V HA 0.274 4.394 4.120 -0.000 0.000 0.306 51 V C 0.045 176.164 176.094 0.042 0.000 1.065 51 V CA -0.668 61.658 62.300 0.043 0.000 0.894 51 V CB 1.978 33.837 31.823 0.059 0.000 1.004 51 V HN 0.459 nan 8.190 nan 0.000 0.424 52 N N 3.551 122.276 118.700 0.042 0.000 2.500 52 N HA 0.446 5.186 4.740 -0.000 0.000 0.236 52 N C -0.940 174.606 175.510 0.060 0.000 1.022 52 N CA -0.528 52.546 53.050 0.041 0.000 0.935 52 N CB 1.246 39.754 38.487 0.035 0.000 1.147 52 N HN 0.452 nan 8.380 nan 0.000 0.512 53 L N 2.603 123.867 121.223 0.068 0.000 2.260 53 L HA 0.461 4.801 4.340 -0.000 0.000 0.289 53 L C 0.339 177.266 176.870 0.095 0.000 1.057 53 L CA -0.216 54.682 54.840 0.097 0.000 0.811 53 L CB 0.637 42.771 42.059 0.125 0.000 1.184 53 L HN 0.399 nan 8.230 nan 0.000 0.429 54 G N 6.482 115.363 108.800 0.134 0.000 2.319 54 G HA2 0.545 4.505 3.960 -0.000 0.000 0.308 54 G HA3 0.545 4.505 3.960 -0.000 0.000 0.308 54 G C -0.992 174.039 174.900 0.218 0.000 1.117 54 G CA -0.520 44.673 45.100 0.156 0.000 0.903 54 G HN 0.559 nan 8.290 nan 0.000 0.436 55 L N 1.932 123.183 121.223 0.046 0.000 2.307 55 L HA 0.499 4.839 4.340 -0.000 0.000 0.284 55 L C -0.978 175.750 176.870 -0.238 0.000 1.023 55 L CA -0.851 54.038 54.840 0.082 0.000 0.810 55 L CB 1.834 43.970 42.059 0.130 0.000 1.231 55 L HN 0.472 nan 8.230 nan 0.000 0.423 56 W N 2.146 123.352 121.300 -0.156 0.000 2.361 56 W HA 0.347 5.007 4.660 0.000 0.000 0.314 56 W C -0.195 176.181 176.519 -0.238 0.000 1.041 56 W CA -0.522 56.657 57.345 -0.277 0.000 1.241 56 W CB 1.150 30.496 29.460 -0.190 0.000 1.279 56 W HN 0.270 nan 8.180 nan 0.000 0.436 57 D N 2.121 122.341 120.400 -0.300 0.000 2.198 57 D HA 0.430 5.070 4.640 -0.000 0.000 0.245 57 D C 0.063 176.267 176.300 -0.161 0.000 1.079 57 D CA 0.146 54.046 54.000 -0.167 0.000 0.854 57 D CB 1.284 41.968 40.800 -0.194 0.000 1.148 57 D HN 0.329 nan 8.370 nan 0.000 0.456 58 T N -0.296 114.244 114.554 -0.024 0.000 2.910 58 T HA 0.803 5.153 4.350 -0.000 0.000 0.287 58 T C -0.368 174.351 174.700 0.032 0.000 1.050 58 T CA -1.037 61.081 62.100 0.029 0.000 1.011 58 T CB 1.448 70.391 68.868 0.126 0.000 1.195 58 T HN 0.294 nan 8.240 nan 0.000 0.540 59 A N 0.120 122.978 122.820 0.064 0.000 2.260 59 A HA 0.667 4.987 4.320 -0.000 0.000 0.308 59 A C 1.328 179.035 177.584 0.204 0.000 1.254 59 A CA -0.323 51.753 52.037 0.065 0.000 0.874 59 A CB 0.157 19.095 19.000 -0.104 0.000 1.153 59 A HN 1.195 nan 8.150 nan 0.000 0.527 60 G N 1.358 110.278 108.800 0.200 0.000 2.572 60 G HA2 0.141 4.101 3.960 -0.000 0.000 0.216 60 G HA3 0.141 4.101 3.960 -0.000 0.000 0.216 60 G C 0.560 175.730 174.900 0.450 0.000 1.133 60 G CA 0.192 45.480 45.100 0.314 0.000 0.791 60 G HN 0.714 nan 8.290 nan 0.000 0.538 61 Q N 0.451 120.484 119.800 0.387 0.000 2.337 61 Q HA 0.273 4.613 4.340 -0.000 0.000 0.270 61 Q C 1.413 177.592 176.000 0.298 0.000 1.002 61 Q CA 0.261 56.273 55.803 0.348 0.000 0.888 61 Q CB 1.056 30.024 28.738 0.384 0.000 1.222 61 Q HN 0.664 nan 8.270 nan 0.000 0.400 62 E N 1.432 121.733 120.200 0.168 0.000 2.267 62 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 62 E C 0.087 176.689 176.600 0.003 0.000 0.998 62 E CA 1.434 57.882 56.400 0.080 0.000 0.830 62 E CB -0.000 29.712 29.700 0.021 0.000 0.751 62 E HN 0.564 nan 8.360 nan 0.000 0.491 63 D N 0.203 120.547 120.400 -0.094 0.000 2.309 63 D HA -0.150 4.489 4.640 -0.000 0.000 0.212 63 D C 0.415 176.414 176.300 -0.502 0.000 0.968 63 D CA 1.021 54.817 54.000 -0.340 0.000 0.882 63 D CB 0.011 40.495 40.800 -0.528 0.000 0.918 63 D HN 0.438 nan 8.370 nan 0.000 0.503 64 Y N 0.579 120.931 120.300 0.088 0.000 2.681 64 Y HA 0.122 4.671 4.550 -0.000 0.000 0.267 64 Y C 1.246 177.202 175.900 0.093 0.000 1.166 64 Y CA -0.544 57.609 58.100 0.089 0.000 1.209 64 Y CB 0.383 38.909 38.460 0.110 0.000 1.161 64 Y HN -0.259 nan 8.280 nan 0.000 0.534 65 D N 0.665 121.148 120.400 0.138 0.000 2.149 65 D HA -0.147 4.492 4.640 -0.000 0.000 0.198 65 D C 1.848 178.203 176.300 0.091 0.000 0.990 65 D CA 1.348 55.422 54.000 0.123 0.000 0.839 65 D CB 0.068 40.906 40.800 0.062 0.000 0.948 65 D HN 0.332 nan 8.370 nan 0.000 0.460 66 R N -0.413 120.126 120.500 0.066 0.000 2.235 66 R HA -0.005 4.335 4.340 -0.000 0.000 0.213 66 R C 1.926 178.250 176.300 0.039 0.000 1.059 66 R CA 0.214 56.343 56.100 0.047 0.000 0.997 66 R CB -0.023 30.296 30.300 0.032 0.000 0.884 66 R HN 0.144 nan 8.270 nan 0.000 0.462 67 L N 0.144 121.416 121.223 0.082 0.000 2.202 67 L HA 0.057 4.397 4.340 -0.000 0.000 0.205 67 L C 2.308 179.191 176.870 0.022 0.000 1.083 67 L CA 1.152 56.037 54.840 0.076 0.000 0.790 67 L CB -0.149 42.013 42.059 0.173 0.000 0.942 67 L HN -0.081 nan 8.230 nan 0.000 0.452 68 R N -0.092 120.422 120.500 0.023 0.000 2.096 68 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 68 R C -0.653 175.284 176.300 -0.605 0.000 1.139 68 R CA 2.081 58.120 56.100 -0.101 0.000 0.952 68 R CB -1.251 29.088 30.300 0.065 0.000 0.854 68 R HN 0.291 nan 8.270 nan 0.000 0.436 69 P HA -0.120 nan 4.420 nan 0.000 0.226 69 P C 0.581 177.566 177.300 -0.526 0.000 1.146 69 P CA 1.057 63.548 63.100 -1.016 0.000 0.773 69 P CB 0.009 31.345 31.700 -0.606 0.000 0.772 70 L N -1.716 119.345 121.223 -0.269 0.000 2.362 70 L HA -0.076 4.264 4.340 -0.000 0.000 0.219 70 L C 1.816 178.666 176.870 -0.033 0.000 1.134 70 L CA 1.124 55.904 54.840 -0.100 0.000 0.807 70 L CB -0.630 41.400 42.059 -0.049 0.000 0.927 70 L HN -0.028 nan 8.230 nan 0.000 0.447 71 S N -1.588 114.082 115.700 -0.050 0.000 2.528 71 S HA 0.014 4.484 4.470 -0.000 0.000 0.219 71 S C 1.515 176.064 174.600 -0.085 0.000 0.985 71 S CA 0.036 58.259 58.200 0.038 0.000 0.914 71 S CB -0.033 63.336 63.200 0.282 0.000 0.776 71 S HN 0.333 nan 8.310 nan 0.000 0.526 72 Y N 1.300 121.542 120.300 -0.096 0.000 2.395 72 Y HA 0.209 4.759 4.550 -0.000 0.000 0.293 72 Y C -1.864 173.969 175.900 -0.112 0.000 1.123 72 Y CA -1.968 56.101 58.100 -0.052 0.000 1.227 72 Y CB -2.334 36.191 38.460 0.108 0.000 1.012 72 Y HN 0.135 nan 8.280 nan 0.000 0.552 73 P HA -0.042 nan 4.420 nan 0.000 0.262 73 P C 0.225 177.465 177.300 -0.100 0.000 1.182 73 P CA 0.895 63.981 63.100 -0.022 0.000 0.761 73 P CB 0.289 31.968 31.700 -0.035 0.000 0.795 74 Q N -1.028 118.740 119.800 -0.053 0.000 2.494 74 Q HA -0.165 4.174 4.340 -0.000 0.000 0.266 74 Q C -0.323 175.602 176.000 -0.125 0.000 1.053 74 Q CA 1.108 56.869 55.803 -0.069 0.000 1.029 74 Q CB -2.814 25.885 28.738 -0.066 0.000 1.423 74 Q HN 0.479 nan 8.270 nan 0.000 0.516 75 T N 0.866 115.325 114.554 -0.159 0.000 2.916 75 T HA 0.075 4.424 4.350 -0.000 0.000 0.303 75 T C 1.156 175.749 174.700 -0.179 0.000 1.025 75 T CA -0.128 61.800 62.100 -0.287 0.000 1.142 75 T CB 0.563 69.104 68.868 -0.544 0.000 0.947 75 T HN 0.048 nan 8.240 nan 0.000 0.544 76 D N 1.099 121.397 120.400 -0.170 0.000 2.262 76 D HA 0.134 4.774 4.640 -0.000 0.000 0.212 76 D C 0.473 176.735 176.300 -0.065 0.000 0.964 76 D CA 0.667 54.620 54.000 -0.079 0.000 0.875 76 D CB 0.578 41.353 40.800 -0.042 0.000 0.996 76 D HN 0.303 nan 8.370 nan 0.000 0.497 77 V N 0.197 120.028 119.914 -0.137 0.000 3.000 77 V HA 0.379 4.498 4.120 -0.000 0.000 0.300 77 V C -1.930 174.056 176.094 -0.181 0.000 1.251 77 V CA -0.783 61.477 62.300 -0.067 0.000 0.972 77 V CB 2.009 33.820 31.823 -0.021 0.000 1.065 77 V HN -0.190 nan 8.190 nan 0.000 0.431 78 F N 5.527 125.461 119.950 -0.026 0.000 2.450 78 F HA 0.678 5.205 4.527 -0.000 0.000 0.332 78 F C 0.033 175.815 175.800 -0.031 0.000 1.093 78 F CA -0.642 57.339 58.000 -0.033 0.000 1.003 78 F CB 1.982 40.952 39.000 -0.049 0.000 1.151 78 F HN 0.276 nan 8.300 nan 0.000 0.474 79 L N 5.267 126.584 121.223 0.155 0.000 2.294 79 L HA 0.485 4.825 4.340 -0.000 0.000 0.283 79 L C -0.666 176.255 176.870 0.085 0.000 1.015 79 L CA -0.430 54.440 54.840 0.050 0.000 0.831 79 L CB 1.257 43.282 42.059 -0.057 0.000 1.217 79 L HN 0.512 nan 8.230 nan 0.000 0.420 80 I N 2.817 123.442 120.570 0.092 0.000 2.304 80 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 80 I C -0.276 175.894 176.117 0.089 0.000 1.018 80 I CA -0.245 61.104 61.300 0.082 0.000 1.260 80 I CB 1.329 39.425 38.000 0.160 0.000 1.390 80 I HN 0.605 nan 8.210 nan 0.000 0.475 81 C N 6.614 125.914 119.300 0.001 0.000 2.435 81 C HA 0.768 5.228 4.460 -0.000 0.000 0.333 81 C C -0.314 174.760 174.990 0.140 0.000 1.202 81 C CA -0.689 58.340 59.018 0.018 0.000 1.830 81 C CB 0.790 28.485 27.740 -0.075 0.000 2.326 81 C HN 0.677 nan 8.230 nan 0.000 0.507 82 F N -0.132 119.861 119.950 0.072 0.000 2.619 82 F HA 0.679 5.206 4.527 -0.000 0.000 0.308 82 F C -0.410 175.454 175.800 0.107 0.000 1.097 82 F CA -0.787 57.294 58.000 0.134 0.000 0.953 82 F CB 0.931 40.095 39.000 0.273 0.000 1.287 82 F HN 0.442 nan 8.300 nan 0.000 0.446 83 S N 2.885 118.650 115.700 0.108 0.000 2.499 83 S HA 0.339 4.809 4.470 -0.000 0.000 0.275 83 S C 0.869 175.506 174.600 0.062 0.000 1.257 83 S CA -0.654 57.540 58.200 -0.010 0.000 1.050 83 S CB 0.428 63.669 63.200 0.069 0.000 0.937 83 S HN 0.817 nan 8.310 nan 0.000 0.490 84 L N 4.564 125.728 121.223 -0.099 0.000 2.353 84 L HA -0.036 4.304 4.340 -0.000 0.000 0.220 84 L C 1.578 178.487 176.870 0.065 0.000 1.133 84 L CA 0.682 55.536 54.840 0.022 0.000 0.798 84 L CB -0.358 41.674 42.059 -0.044 0.000 0.922 84 L HN 0.778 nan 8.230 nan 0.000 0.445 85 V N -5.406 114.542 119.914 0.055 0.000 3.177 85 V HA 0.238 4.358 4.120 -0.000 0.000 0.342 85 V C 0.511 176.654 176.094 0.081 0.000 1.379 85 V CA -0.226 62.107 62.300 0.055 0.000 1.191 85 V CB 0.336 32.178 31.823 0.032 0.000 1.167 85 V HN 0.189 nan 8.190 nan 0.000 0.471 86 S N 0.936 116.715 115.700 0.131 0.000 2.524 86 S HA 0.549 5.019 4.470 -0.000 0.000 0.227 86 S C -1.839 172.883 174.600 0.203 0.000 1.304 86 S CA -0.838 57.452 58.200 0.151 0.000 1.185 86 S CB 1.714 65.009 63.200 0.160 0.000 1.104 86 S HN 0.234 nan 8.310 nan 0.000 0.475 87 P HA -0.078 nan 4.420 nan 0.000 0.217 87 P C 1.462 178.890 177.300 0.213 0.000 1.148 87 P CA 1.348 64.558 63.100 0.183 0.000 0.828 87 P CB 0.169 31.940 31.700 0.120 0.000 0.783 88 A N -0.011 122.908 122.820 0.165 0.000 1.933 88 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 88 A C 2.381 180.078 177.584 0.188 0.000 1.175 88 A CA 2.225 54.349 52.037 0.145 0.000 0.628 88 A CB -1.588 17.482 19.000 0.115 0.000 0.814 88 A HN 0.343 nan 8.150 nan 0.000 0.444 89 S N -1.385 114.464 115.700 0.249 0.000 2.423 89 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 89 S C 1.783 176.607 174.600 0.373 0.000 1.014 89 S CA 1.292 59.686 58.200 0.323 0.000 0.965 89 S CB -0.606 62.795 63.200 0.336 0.000 0.785 89 S HN 0.505 nan 8.310 nan 0.000 0.495 90 F N 2.956 122.981 119.950 0.126 0.000 2.163 90 F HA 0.117 4.644 4.527 -0.000 0.000 0.297 90 F C 2.367 178.088 175.800 -0.132 0.000 1.094 90 F CA 1.618 59.506 58.000 -0.187 0.000 1.290 90 F CB -0.711 38.107 39.000 -0.304 0.000 1.017 90 F HN 0.251 nan 8.300 nan 0.000 0.483 91 E N 0.643 120.809 120.200 -0.056 0.000 2.153 91 E HA -0.209 4.140 4.350 -0.000 0.000 0.194 91 E C 1.788 178.314 176.600 -0.122 0.000 0.988 91 E CA 1.492 57.790 56.400 -0.170 0.000 0.811 91 E CB -0.591 29.086 29.700 -0.039 0.000 0.746 91 E HN 0.307 nan 8.360 nan 0.000 0.466 92 N N -0.338 118.369 118.700 0.013 0.000 2.453 92 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 92 N C 1.550 177.112 175.510 0.088 0.000 1.041 92 N CA 0.763 53.833 53.050 0.032 0.000 0.900 92 N CB 0.036 38.614 38.487 0.152 0.000 0.961 92 N HN 0.096 nan 8.380 nan 0.000 0.443 93 V N 1.111 121.101 119.914 0.127 0.000 2.343 93 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 93 V C 2.562 178.686 176.094 0.050 0.000 1.051 93 V CA 1.647 64.054 62.300 0.179 0.000 1.036 93 V CB -0.364 31.432 31.823 -0.045 0.000 0.654 93 V HN 0.329 nan 8.190 nan 0.000 0.451 94 R N 0.140 120.576 120.500 -0.108 0.000 2.062 94 R HA -0.037 4.303 4.340 -0.000 0.000 0.226 94 R C 2.237 178.514 176.300 -0.038 0.000 1.125 94 R CA 1.450 57.508 56.100 -0.070 0.000 0.966 94 R CB -0.381 29.814 30.300 -0.176 0.000 0.861 94 R HN 0.439 nan 8.270 nan 0.000 0.433 95 A N 0.522 123.284 122.820 -0.096 0.000 1.968 95 A HA -0.106 4.213 4.320 -0.000 0.000 0.217 95 A C 1.923 179.399 177.584 -0.180 0.000 1.169 95 A CA 1.487 53.453 52.037 -0.118 0.000 0.638 95 A CB -0.078 18.852 19.000 -0.116 0.000 0.812 95 A HN 0.410 nan 8.150 nan 0.000 0.446 96 K N -2.696 117.544 120.400 -0.267 0.000 2.509 96 K HA 0.085 4.405 4.320 -0.000 0.000 0.205 96 K C 1.630 177.965 176.600 -0.442 0.000 1.336 96 K CA 0.090 56.096 56.287 -0.469 0.000 0.912 96 K CB -0.304 31.707 32.500 -0.814 0.000 1.568 96 K HN 0.397 nan 8.250 nan 0.000 0.475 97 W N 0.529 121.860 121.300 0.052 0.000 2.354 97 W HA -0.188 4.471 4.660 -0.000 0.000 0.315 97 W C 2.187 178.734 176.519 0.047 0.000 1.206 97 W CA 1.076 58.458 57.345 0.062 0.000 1.290 97 W CB -0.625 28.888 29.460 0.089 0.000 1.152 97 W HN 0.227 nan 8.180 nan 0.000 0.489 98 Y N 1.751 122.121 120.300 0.117 0.000 2.128 98 Y HA -0.159 4.391 4.550 -0.000 0.000 0.284 98 Y C -0.768 175.120 175.900 -0.021 0.000 1.154 98 Y CA 1.238 59.349 58.100 0.019 0.000 1.149 98 Y CB -2.050 36.402 38.460 -0.013 0.000 0.976 98 Y HN -0.185 nan 8.280 nan 0.000 0.505 99 P HA -0.188 nan 4.420 nan 0.000 0.215 99 P C 1.492 178.689 177.300 -0.171 0.000 1.157 99 P CA 2.510 65.407 63.100 -0.338 0.000 0.868 99 P CB -0.120 31.444 31.700 -0.227 0.000 0.788 100 E N -0.368 119.797 120.200 -0.057 0.000 2.058 100 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 100 E C 1.841 178.522 176.600 0.135 0.000 0.997 100 E CA 1.312 57.784 56.400 0.120 0.000 0.801 100 E CB -0.468 29.345 29.700 0.189 0.000 0.746 100 E HN -0.103 nan 8.360 nan 0.000 0.450 101 V N 1.334 121.193 119.914 -0.092 0.000 2.287 101 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 101 V C 2.579 178.488 176.094 -0.308 0.000 1.053 101 V CA 1.882 63.904 62.300 -0.462 0.000 1.027 101 V CB -0.562 30.867 31.823 -0.657 0.000 0.646 101 V HN 0.266 nan 8.190 nan 0.000 0.447 102 R N -0.586 119.775 120.500 -0.232 0.000 2.092 102 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 102 R C 2.244 178.471 176.300 -0.122 0.000 1.119 102 R CA 1.706 57.689 56.100 -0.195 0.000 0.970 102 R CB -0.944 29.153 30.300 -0.338 0.000 0.864 102 R HN 0.721 nan 8.270 nan 0.000 0.440 103 H N -0.098 118.857 119.070 -0.192 0.000 2.421 103 H HA -0.077 4.479 4.556 -0.000 0.000 0.298 103 H C 1.677 176.857 175.328 -0.246 0.000 1.087 103 H CA 1.788 57.707 56.048 -0.215 0.000 1.330 103 H CB 0.089 29.706 29.762 -0.242 0.000 1.388 103 H HN 0.267 nan 8.280 nan 0.000 0.526 104 H N -1.963 117.037 119.070 -0.118 0.000 2.451 104 H HA 0.239 4.795 4.556 -0.000 0.000 0.294 104 H C 0.234 175.524 175.328 -0.063 0.000 1.028 104 H CA 0.929 56.930 56.048 -0.080 0.000 1.349 104 H CB 0.373 30.237 29.762 0.171 0.000 1.444 104 H HN 0.253 nan 8.280 nan 0.000 0.538 105 C N 3.662 122.969 119.300 0.012 0.000 3.164 105 C HA 0.182 4.642 4.460 -0.000 0.000 0.250 105 C C -1.194 173.782 174.990 -0.023 0.000 1.151 105 C CA -1.156 57.876 59.018 0.023 0.000 1.449 105 C CB 1.453 29.263 27.740 0.118 0.000 1.825 105 C HN 0.320 nan 8.230 nan 0.000 0.478 106 P HA -0.116 nan 4.420 nan 0.000 0.222 106 P C 0.434 177.739 177.300 0.008 0.000 1.147 106 P CA 1.516 64.599 63.100 -0.028 0.000 0.790 106 P CB 0.286 31.962 31.700 -0.039 0.000 0.780 107 N N -1.531 117.184 118.700 0.024 0.000 2.184 107 N HA 0.062 4.801 4.740 -0.000 0.000 0.206 107 N C -0.286 175.260 175.510 0.060 0.000 1.151 107 N CA -0.059 53.014 53.050 0.037 0.000 0.878 107 N CB 0.228 38.733 38.487 0.029 0.000 1.014 107 N HN -0.032 nan 8.380 nan 0.000 0.512 108 T N 3.224 117.831 114.554 0.088 0.000 2.832 108 T HA 0.198 4.548 4.350 -0.000 0.000 0.296 108 T C -2.324 172.463 174.700 0.145 0.000 0.968 108 T CA -1.165 61.017 62.100 0.138 0.000 1.107 108 T CB 1.201 70.226 68.868 0.262 0.000 0.916 108 T HN 0.022 nan 8.240 nan 0.000 0.517 109 P HA 0.280 nan 4.420 nan 0.000 0.268 109 P C -0.775 176.610 177.300 0.141 0.000 1.205 109 P CA -0.165 62.995 63.100 0.101 0.000 0.771 109 P CB 0.676 32.415 31.700 0.065 0.000 0.858 110 I N 3.228 123.867 120.570 0.115 0.000 2.465 110 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 110 I C 0.148 176.313 176.117 0.079 0.000 1.014 110 I CA -0.981 60.395 61.300 0.127 0.000 1.093 110 I CB 1.836 39.904 38.000 0.114 0.000 1.267 110 I HN 0.095 nan 8.210 nan 0.000 0.431 111 I N 6.527 127.137 120.570 0.066 0.000 2.362 111 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 111 I C -0.454 175.693 176.117 0.051 0.000 0.994 111 I CA -0.714 60.600 61.300 0.023 0.000 1.158 111 I CB 1.623 39.591 38.000 -0.054 0.000 1.315 111 I HN 0.323 nan 8.210 nan 0.000 0.451 112 L N 8.858 130.143 121.223 0.104 0.000 2.265 112 L HA 0.427 4.767 4.340 -0.000 0.000 0.288 112 L C -0.515 176.443 176.870 0.147 0.000 1.058 112 L CA -0.024 54.943 54.840 0.211 0.000 0.809 112 L CB 1.129 43.389 42.059 0.334 0.000 1.179 112 L HN 0.287 nan 8.230 nan 0.000 0.429 113 V N 4.953 124.912 119.914 0.075 0.000 2.409 113 V HA 0.631 4.751 4.120 -0.000 0.000 0.291 113 V C 0.640 176.541 176.094 -0.322 0.000 1.020 113 V CA -0.510 61.699 62.300 -0.151 0.000 0.848 113 V CB 1.304 33.009 31.823 -0.196 0.000 0.990 113 V HN 0.900 nan 8.190 nan 0.000 0.430 114 G N 2.855 111.348 108.800 -0.512 0.000 2.320 114 G HA2 0.558 4.518 3.960 -0.000 0.000 0.300 114 G HA3 0.558 4.518 3.960 -0.000 0.000 0.300 114 G C 0.151 174.736 174.900 -0.526 0.000 1.126 114 G CA -0.058 44.487 45.100 -0.924 0.000 0.896 114 G HN 0.778 nan 8.290 nan 0.000 0.436 115 T N -0.605 113.662 114.554 -0.478 0.000 2.923 115 T HA 0.492 4.841 4.350 -0.000 0.000 0.281 115 T C 0.419 175.032 174.700 -0.145 0.000 0.995 115 T CA -0.726 61.236 62.100 -0.230 0.000 0.985 115 T CB 1.222 69.999 68.868 -0.152 0.000 1.114 115 T HN 0.658 nan 8.240 nan 0.000 0.548 116 K N -0.056 120.306 120.400 -0.063 0.000 3.071 116 K HA -0.158 4.162 4.320 -0.000 0.000 0.265 116 K C 0.765 177.339 176.600 -0.043 0.000 1.060 116 K CA 0.471 56.741 56.287 -0.029 0.000 0.767 116 K CB -1.734 30.759 32.500 -0.012 0.000 1.241 116 K HN 0.539 nan 8.250 nan 0.000 0.486 117 L N 2.086 123.277 121.223 -0.055 0.000 2.081 117 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 117 L C 2.275 179.130 176.870 -0.026 0.000 1.080 117 L CA 2.643 57.458 54.840 -0.041 0.000 0.754 117 L CB -0.349 41.685 42.059 -0.041 0.000 0.893 117 L HN 0.454 nan 8.230 nan 0.000 0.433 118 D N -0.743 119.636 120.400 -0.033 0.000 2.218 118 D HA -0.267 4.373 4.640 -0.000 0.000 0.204 118 D C 2.024 178.307 176.300 -0.029 0.000 0.976 118 D CA 1.560 55.538 54.000 -0.036 0.000 0.853 118 D CB -0.544 40.221 40.800 -0.058 0.000 0.939 118 D HN 0.506 nan 8.370 nan 0.000 0.481 119 L N -0.055 121.154 121.223 -0.024 0.000 2.376 119 L HA 0.036 4.376 4.340 -0.000 0.000 0.219 119 L C 2.849 179.716 176.870 -0.005 0.000 1.133 119 L CA 0.192 55.023 54.840 -0.014 0.000 0.816 119 L CB -0.368 41.686 42.059 -0.007 0.000 0.933 119 L HN -0.036 nan 8.230 nan 0.000 0.449 120 R N 0.294 120.792 120.500 -0.003 0.000 2.189 120 R HA -0.140 4.200 4.340 -0.000 0.000 0.223 120 R C 0.842 177.145 176.300 0.004 0.000 1.092 120 R CA 1.241 57.344 56.100 0.006 0.000 0.989 120 R CB 0.128 30.436 30.300 0.014 0.000 0.876 120 R HN 0.275 nan 8.270 nan 0.000 0.457 121 D N -0.233 120.166 120.400 -0.002 0.000 2.363 121 D HA -0.004 4.636 4.640 -0.000 0.000 0.214 121 D C -0.761 175.535 176.300 -0.007 0.000 1.093 121 D CA 0.172 54.170 54.000 -0.003 0.000 0.837 121 D CB 0.231 41.028 40.800 -0.006 0.000 0.948 121 D HN 0.205 nan 8.370 nan 0.000 0.507 122 D N 1.088 121.484 120.400 -0.007 0.000 2.339 122 D HA 0.013 4.653 4.640 -0.000 0.000 0.241 122 D C 1.473 177.771 176.300 -0.004 0.000 1.183 122 D CA -0.241 53.754 54.000 -0.009 0.000 0.859 122 D CB 1.064 41.856 40.800 -0.012 0.000 1.067 122 D HN -0.216 nan 8.370 nan 0.000 0.484 123 K N 3.227 123.625 120.400 -0.005 0.000 2.015 123 K HA -0.258 4.062 4.320 -0.000 0.000 0.216 123 K C 0.698 177.298 176.600 0.000 0.000 1.052 123 K CA 1.881 58.167 56.287 -0.002 0.000 0.937 123 K CB 0.041 32.539 32.500 -0.003 0.000 0.719 123 K HN 0.495 nan 8.250 nan 0.000 0.446 124 D N -0.092 120.308 120.400 -0.001 0.000 2.123 124 D HA -0.126 4.513 4.640 -0.000 0.000 0.196 124 D C 1.937 178.239 176.300 0.004 0.000 0.992 124 D CA 1.684 55.685 54.000 0.001 0.000 0.833 124 D CB -0.610 40.190 40.800 0.000 0.000 0.954 124 D HN 0.355 nan 8.370 nan 0.000 0.455 125 T N 1.208 115.764 114.554 0.003 0.000 2.746 125 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 125 T C 2.250 176.956 174.700 0.010 0.000 1.039 125 T CA 0.561 62.666 62.100 0.007 0.000 1.142 125 T CB -0.213 68.659 68.868 0.006 0.000 0.866 125 T HN 0.159 nan 8.240 nan 0.000 0.444 126 I N 0.861 121.436 120.570 0.008 0.000 2.163 126 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 126 I C 2.785 178.908 176.117 0.010 0.000 1.085 126 I CA 1.443 62.749 61.300 0.009 0.000 1.347 126 I CB -0.373 37.631 38.000 0.007 0.000 1.044 126 I HN 0.353 nan 8.210 nan 0.000 0.408 127 E N 1.544 121.748 120.200 0.008 0.000 2.058 127 E HA -0.263 4.086 4.350 -0.000 0.000 0.194 127 E C 2.154 178.760 176.600 0.010 0.000 0.997 127 E CA 1.446 57.850 56.400 0.008 0.000 0.801 127 E CB 0.083 29.786 29.700 0.006 0.000 0.746 127 E HN 0.416 nan 8.360 nan 0.000 0.450 128 K N 0.187 120.594 120.400 0.011 0.000 2.097 128 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 128 K C 2.312 178.922 176.600 0.017 0.000 1.049 128 K CA 1.028 57.323 56.287 0.013 0.000 0.933 128 K CB -0.105 32.403 32.500 0.014 0.000 0.717 128 K HN 0.221 nan 8.250 nan 0.000 0.442 129 L N 1.088 122.322 121.223 0.018 0.000 2.093 129 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 129 L C 2.308 179.190 176.870 0.020 0.000 1.085 129 L CA 1.260 56.113 54.840 0.022 0.000 0.755 129 L CB -0.253 41.820 42.059 0.024 0.000 0.904 129 L HN 0.133 nan 8.230 nan 0.000 0.435 130 K N 0.110 120.519 120.400 0.016 0.000 2.097 130 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 130 K C 1.885 178.493 176.600 0.014 0.000 1.049 130 K CA 1.388 57.684 56.287 0.014 0.000 0.933 130 K CB -0.067 32.440 32.500 0.012 0.000 0.717 130 K HN 0.419 nan 8.250 nan 0.000 0.442 131 E N 0.567 120.775 120.200 0.014 0.000 2.204 131 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 131 E C 1.126 177.735 176.600 0.015 0.000 0.990 131 E CA 1.002 57.410 56.400 0.013 0.000 0.821 131 E CB 0.027 29.735 29.700 0.013 0.000 0.750 131 E HN 0.210 nan 8.360 nan 0.000 0.477 132 K N 0.429 120.840 120.400 0.018 0.000 2.410 132 K HA 0.109 4.429 4.320 -0.000 0.000 0.200 132 K C -0.313 176.299 176.600 0.021 0.000 1.023 132 K CA -0.049 56.251 56.287 0.020 0.000 1.149 132 K CB 0.390 32.904 32.500 0.025 0.000 0.859 132 K HN -0.061 nan 8.250 nan 0.000 0.514 133 K N 0.841 121.253 120.400 0.019 0.000 3.125 133 K HA -0.192 4.127 4.320 -0.000 0.000 0.268 133 K C -0.758 175.856 176.600 0.022 0.000 1.078 133 K CA 0.470 56.768 56.287 0.018 0.000 0.775 133 K CB -1.663 30.847 32.500 0.017 0.000 1.253 133 K HN 0.185 nan 8.250 nan 0.000 0.486 134 L N -1.178 120.059 121.223 0.024 0.000 2.283 134 L HA 0.653 4.992 4.340 -0.000 0.000 0.259 134 L C 0.194 177.079 176.870 0.024 0.000 1.027 134 L CA -0.962 53.895 54.840 0.028 0.000 0.828 134 L CB 2.281 44.361 42.059 0.036 0.000 1.380 134 L HN 0.038 nan 8.230 nan 0.000 0.425 135 T N 0.074 114.643 114.554 0.025 0.000 2.894 135 T HA 0.537 4.887 4.350 -0.000 0.000 0.309 135 T C -2.747 171.963 174.700 0.017 0.000 1.208 135 T CA -1.238 60.873 62.100 0.018 0.000 1.016 135 T CB 2.119 70.995 68.868 0.013 0.000 1.192 135 T HN 0.209 nan 8.240 nan 0.000 0.491 136 P HA 0.254 nan 4.420 nan 0.000 0.270 136 P C -0.355 176.935 177.300 -0.016 0.000 1.223 136 P CA -0.550 62.557 63.100 0.011 0.000 0.785 136 P CB 0.290 31.999 31.700 0.015 0.000 0.923 137 I N 1.276 121.821 120.570 -0.042 0.000 2.496 137 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 137 I C 1.231 177.301 176.117 -0.079 0.000 1.080 137 I CA 0.238 61.441 61.300 -0.162 0.000 1.404 137 I CB 0.083 37.865 38.000 -0.362 0.000 1.403 137 I HN 0.411 nan 8.210 nan 0.000 0.539 138 T N 3.060 117.566 114.554 -0.081 0.000 2.899 138 T HA 0.152 4.502 4.350 -0.000 0.000 0.284 138 T C 1.123 175.854 174.700 0.052 0.000 1.004 138 T CA -0.346 61.763 62.100 0.015 0.000 1.043 138 T CB 1.093 69.976 68.868 0.024 0.000 1.013 138 T HN 0.514 nan 8.240 nan 0.000 0.518 139 Y N 3.037 123.363 120.300 0.044 0.000 2.114 139 Y HA -0.006 4.544 4.550 -0.000 0.000 0.282 139 Y C -1.001 174.895 175.900 -0.007 0.000 1.165 139 Y CA 1.643 59.816 58.100 0.121 0.000 1.148 139 Y CB -1.611 36.930 38.460 0.136 0.000 0.972 139 Y HN 0.549 nan 8.280 nan 0.000 0.504 140 P HA -0.190 nan 4.420 nan 0.000 0.216 140 P C 1.330 178.584 177.300 -0.077 0.000 1.150 140 P CA 2.276 65.426 63.100 0.084 0.000 0.837 140 P CB -0.105 31.647 31.700 0.087 0.000 0.786 141 Q N -0.986 118.753 119.800 -0.100 0.000 2.050 141 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 141 Q C 2.405 178.309 176.000 -0.160 0.000 0.980 141 Q CA 1.723 57.464 55.803 -0.103 0.000 0.840 141 Q CB -1.041 27.590 28.738 -0.179 0.000 0.898 141 Q HN 0.268 nan 8.270 nan 0.000 0.424 142 G N 0.915 109.447 108.800 -0.448 0.000 2.418 142 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.217 142 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.217 142 G C 1.368 175.557 174.900 -1.185 0.000 1.158 142 G CA 0.586 45.211 45.100 -0.793 0.000 0.771 142 G HN 0.236 nan 8.290 nan 0.000 0.545 143 L N 1.385 121.944 121.223 -1.107 0.000 2.046 143 L HA 0.132 4.472 4.340 -0.000 0.000 0.208 143 L C 3.056 179.760 176.870 -0.276 0.000 1.077 143 L CA 2.135 56.615 54.840 -0.600 0.000 0.747 143 L CB -0.695 41.220 42.059 -0.240 0.000 0.896 143 L HN 0.234 nan 8.230 nan 0.000 0.432 144 A N -0.990 121.711 122.820 -0.199 0.000 1.902 144 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 144 A C 2.318 179.826 177.584 -0.127 0.000 1.181 144 A CA 2.108 54.079 52.037 -0.110 0.000 0.623 144 A CB -0.674 18.288 19.000 -0.063 0.000 0.818 144 A HN 0.542 nan 8.150 nan 0.000 0.443 145 M N 0.265 119.782 119.600 -0.139 0.000 2.117 145 M HA -0.004 4.476 4.480 -0.000 0.000 0.262 145 M C 2.132 178.324 176.300 -0.181 0.000 1.065 145 M CA 1.747 56.936 55.300 -0.185 0.000 1.114 145 M CB -0.594 31.875 32.600 -0.218 0.000 1.361 145 M HN 0.360 nan 8.290 nan 0.000 0.408 146 A N 0.089 122.823 122.820 -0.143 0.000 1.908 146 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 146 A C 2.182 179.707 177.584 -0.099 0.000 1.181 146 A CA 2.153 54.148 52.037 -0.070 0.000 0.627 146 A CB -0.722 18.294 19.000 0.025 0.000 0.818 146 A HN 0.625 nan 8.150 nan 0.000 0.445 147 K N -0.721 119.621 120.400 -0.096 0.000 2.097 147 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 147 K C 2.118 178.648 176.600 -0.117 0.000 1.050 147 K CA 1.309 57.547 56.287 -0.081 0.000 0.938 147 K CB -0.136 32.330 32.500 -0.056 0.000 0.718 147 K HN 0.707 nan 8.250 nan 0.000 0.442 148 E N 1.482 121.592 120.200 -0.150 0.000 2.110 148 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 148 E C 1.706 178.130 176.600 -0.293 0.000 0.988 148 E CA 1.244 57.537 56.400 -0.178 0.000 0.804 148 E CB -0.008 29.584 29.700 -0.181 0.000 0.745 148 E HN 0.467 nan 8.360 nan 0.000 0.458 149 I N -3.909 116.399 120.570 -0.435 0.000 3.875 149 I HA 0.404 4.574 4.170 -0.000 0.000 0.329 149 I C 1.095 176.887 176.117 -0.543 0.000 1.295 149 I CA 0.430 61.186 61.300 -0.908 0.000 1.129 149 I CB 0.433 37.769 38.000 -1.107 0.000 1.008 149 I HN 0.153 nan 8.210 nan 0.000 0.413 150 G N 1.843 110.498 108.800 -0.242 0.000 2.176 150 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.252 150 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.252 150 G C 0.409 175.279 174.900 -0.050 0.000 1.024 150 G CA 0.073 45.116 45.100 -0.096 0.000 0.755 150 G HN 0.950 nan 8.290 nan 0.000 0.507 151 A N -0.417 122.366 122.820 -0.062 0.000 2.462 151 A HA 0.631 4.951 4.320 -0.000 0.000 0.243 151 A C 1.837 179.433 177.584 0.020 0.000 1.076 151 A CA 0.614 52.651 52.037 -0.000 0.000 0.773 151 A CB 0.662 19.677 19.000 0.025 0.000 1.010 151 A HN 1.634 nan 8.150 nan 0.000 0.493 152 V N -1.463 118.471 119.914 0.033 0.000 2.809 152 V HA 0.162 4.282 4.120 -0.000 0.000 0.256 152 V C 0.512 176.628 176.094 0.037 0.000 1.080 152 V CA 1.151 63.470 62.300 0.031 0.000 1.102 152 V CB -0.912 30.929 31.823 0.030 0.000 0.705 152 V HN 0.646 nan 8.190 nan 0.000 0.475 153 K N -0.636 119.791 120.400 0.045 0.000 2.568 153 K HA 0.397 4.717 4.320 -0.000 0.000 0.273 153 K C -2.139 174.519 176.600 0.096 0.000 0.951 153 K CA -0.434 55.886 56.287 0.055 0.000 0.854 153 K CB 2.585 35.093 32.500 0.013 0.000 1.424 153 K HN 0.186 nan 8.250 nan 0.000 0.427 154 Y N 2.649 122.935 120.300 -0.023 0.000 2.328 154 Y HA 0.583 5.133 4.550 -0.000 0.000 0.336 154 Y C -1.405 174.456 175.900 -0.064 0.000 0.960 154 Y CA -0.777 57.294 58.100 -0.049 0.000 1.134 154 Y CB 0.817 39.214 38.460 -0.105 0.000 1.166 154 Y HN 0.466 nan 8.280 nan 0.000 0.464 155 L N 5.708 126.493 121.223 -0.730 0.000 2.388 155 L HA 0.579 4.919 4.340 -0.000 0.000 0.264 155 L C -0.924 175.515 176.870 -0.717 0.000 0.998 155 L CA -0.930 53.551 54.840 -0.597 0.000 0.817 155 L CB 2.681 44.556 42.059 -0.306 0.000 1.338 155 L HN 0.568 nan 8.230 nan 0.000 0.414 156 E N 1.297 121.211 120.200 -0.477 0.000 2.227 156 E HA 0.661 5.011 4.350 -0.000 0.000 0.268 156 E C -1.205 175.282 176.600 -0.187 0.000 0.907 156 E CA -0.682 55.517 56.400 -0.334 0.000 0.786 156 E CB 2.671 32.257 29.700 -0.190 0.000 1.191 156 E HN 0.693 nan 8.360 nan 0.000 0.411 157 C N -0.341 118.863 119.300 -0.160 0.000 3.321 157 C HA 0.793 5.253 4.460 -0.000 0.000 0.329 157 C C -0.797 174.158 174.990 -0.059 0.000 1.394 157 C CA -0.874 58.090 59.018 -0.090 0.000 1.291 157 C CB 1.344 29.033 27.740 -0.085 0.000 1.606 157 C HN 0.625 nan 8.230 nan 0.000 0.463 158 S N 0.211 115.900 115.700 -0.019 0.000 2.605 158 S HA 0.662 5.132 4.470 -0.000 0.000 0.308 158 S C 0.673 175.302 174.600 0.047 0.000 1.113 158 S CA 0.288 58.486 58.200 -0.003 0.000 1.049 158 S CB 1.406 64.591 63.200 -0.026 0.000 1.001 158 S HN 1.990 nan 8.310 nan 0.000 0.480 159 A N 4.669 127.558 122.820 0.115 0.000 1.968 159 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 159 A C 1.815 179.539 177.584 0.232 0.000 1.169 159 A CA 1.021 53.197 52.037 0.232 0.000 0.638 159 A CB -0.581 18.621 19.000 0.337 0.000 0.812 159 A HN 0.824 nan 8.150 nan 0.000 0.446 160 L N 0.391 121.596 121.223 -0.030 0.000 1.988 160 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 160 L C 2.644 179.383 176.870 -0.218 0.000 1.071 160 L CA 2.980 57.538 54.840 -0.470 0.000 0.744 160 L CB -0.825 40.862 42.059 -0.620 0.000 0.893 160 L HN 0.502 nan 8.230 nan 0.000 0.433 161 T N -4.543 109.939 114.554 -0.120 0.000 3.065 161 T HA 0.036 4.386 4.350 -0.000 0.000 0.252 161 T C 1.044 175.733 174.700 -0.018 0.000 1.099 161 T CA 0.554 62.611 62.100 -0.071 0.000 1.063 161 T CB -0.040 68.792 68.868 -0.060 0.000 0.948 161 T HN 0.562 nan 8.240 nan 0.000 0.506 162 Q N -0.619 119.188 119.800 0.013 0.000 2.374 162 Q HA -0.184 4.156 4.340 -0.000 0.000 0.218 162 Q C 0.331 176.356 176.000 0.040 0.000 0.691 162 Q CA 0.578 56.412 55.803 0.052 0.000 1.340 162 Q CB -1.484 27.289 28.738 0.057 0.000 1.498 162 Q HN 0.652 nan 8.270 nan 0.000 0.739 163 R N 0.412 120.920 120.500 0.014 0.000 2.449 163 R HA 0.222 4.562 4.340 -0.000 0.000 0.296 163 R C 1.344 177.647 176.300 0.006 0.000 1.047 163 R CA 1.542 57.647 56.100 0.008 0.000 1.018 163 R CB 0.031 30.327 30.300 -0.005 0.000 0.962 163 R HN 0.380 nan 8.270 nan 0.000 0.428 164 G N 3.531 112.337 108.800 0.010 0.000 2.184 164 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.264 164 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.264 164 G C 0.476 175.375 174.900 -0.002 0.000 0.975 164 G CA 0.396 45.491 45.100 -0.007 0.000 0.642 164 G HN 0.573 nan 8.290 nan 0.000 0.536 165 L N 1.175 122.427 121.223 0.048 0.000 2.005 165 L HA 0.190 4.530 4.340 -0.000 0.000 0.207 165 L C 2.719 179.686 176.870 0.161 0.000 1.072 165 L CA 3.186 58.090 54.840 0.107 0.000 0.744 165 L CB -0.612 41.555 42.059 0.180 0.000 0.895 165 L HN 0.406 nan 8.230 nan 0.000 0.433 166 K N -1.470 119.050 120.400 0.199 0.000 2.103 166 K HA -0.192 4.127 4.320 -0.000 0.000 0.207 166 K C 1.816 178.497 176.600 0.135 0.000 1.048 166 K CA 1.986 58.426 56.287 0.256 0.000 0.930 166 K CB -0.241 32.387 32.500 0.213 0.000 0.716 166 K HN 0.399 nan 8.250 nan 0.000 0.444 167 T N 0.835 115.421 114.554 0.054 0.000 2.788 167 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 167 T C 1.847 176.498 174.700 -0.081 0.000 1.044 167 T CA 1.327 63.427 62.100 -0.001 0.000 1.139 167 T CB -0.169 68.690 68.868 -0.014 0.000 0.867 167 T HN 0.031 nan 8.240 nan 0.000 0.454 168 V N 0.853 120.664 119.914 -0.171 0.000 2.282 168 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 168 V C 2.070 177.856 176.094 -0.514 0.000 1.057 168 V CA 1.852 63.916 62.300 -0.393 0.000 1.032 168 V CB -0.713 30.752 31.823 -0.598 0.000 0.645 168 V HN 0.463 nan 8.190 nan 0.000 0.447 169 F N -0.186 119.596 119.950 -0.280 0.000 2.367 169 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 169 F C 2.214 177.943 175.800 -0.117 0.000 1.094 169 F CA 1.026 58.852 58.000 -0.291 0.000 1.409 169 F CB -0.500 38.083 39.000 -0.696 0.000 1.064 169 F HN 0.171 nan 8.300 nan 0.000 0.528 170 D N 0.305 120.746 120.400 0.068 0.000 2.097 170 D HA -0.130 4.509 4.640 -0.000 0.000 0.195 170 D C 2.145 178.460 176.300 0.024 0.000 0.989 170 D CA 1.129 55.171 54.000 0.070 0.000 0.827 170 D CB -0.214 40.625 40.800 0.064 0.000 0.966 170 D HN 0.191 nan 8.370 nan 0.000 0.456 171 E N 0.689 120.876 120.200 -0.023 0.000 2.106 171 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 171 E C 2.085 178.663 176.600 -0.037 0.000 0.984 171 E CA 0.676 57.056 56.400 -0.032 0.000 0.806 171 E CB -0.278 29.388 29.700 -0.057 0.000 0.750 171 E HN 0.195 nan 8.360 nan 0.000 0.458 172 A N 1.302 124.078 122.820 -0.074 0.000 1.883 172 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 172 A C 2.352 179.938 177.584 0.005 0.000 1.186 172 A CA 1.253 53.257 52.037 -0.056 0.000 0.624 172 A CB -0.693 18.246 19.000 -0.103 0.000 0.822 172 A HN 0.178 nan 8.150 nan 0.000 0.444 173 I N -1.046 119.545 120.570 0.035 0.000 2.179 173 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 173 I C 2.673 178.812 176.117 0.036 0.000 1.088 173 I CA 1.359 62.690 61.300 0.052 0.000 1.357 173 I CB -0.301 37.746 38.000 0.079 0.000 1.051 173 I HN 0.263 nan 8.210 nan 0.000 0.409 174 R N 0.600 121.118 120.500 0.029 0.000 2.241 174 R HA -0.078 4.262 4.340 -0.000 0.000 0.224 174 R C 2.177 178.489 176.300 0.020 0.000 1.101 174 R CA 1.088 57.203 56.100 0.024 0.000 0.995 174 R CB -0.282 30.031 30.300 0.021 0.000 0.870 174 R HN 0.360 nan 8.270 nan 0.000 0.463 175 A N 0.472 123.302 122.820 0.016 0.000 2.167 175 A HA 0.069 4.389 4.320 -0.000 0.000 0.214 175 A C 1.025 178.622 177.584 0.022 0.000 1.151 175 A CA 0.359 52.407 52.037 0.018 0.000 0.735 175 A CB 0.249 19.257 19.000 0.015 0.000 0.802 175 A HN 0.004 nan 8.150 nan 0.000 0.467 176 V N 0.000 119.927 119.914 0.022 0.000 2.409 176 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 176 V CA 0.000 62.313 62.300 0.021 0.000 1.235 176 V CB 0.000 31.835 31.823 0.020 0.000 1.184 176 V HN 0.000 nan 8.190 nan 0.000 0.556