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 1pqw_1_B DATA FIRST_RESID 17 DATA SEQUENCE ATFGVAYLTA WHSLCEVGRL SPGERVLIHS ATGGVGMAAV SIAKMIGARI DATA SEQUENCE YTTAGSDAKR EMLSRLGVEY VGDSRSVDFA DEILELTDGY GVDVVLNSLA DATA SEQUENCE GEAIQRGVQI LAPGGRFIEL GKXXXXXXAS LGLAALAKSA SFSVVDLDLN DATA SEQUENCE LKLQPARYRQ LLQHILQHVA DGKLEVLPVT A 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.613 177.584 0.049 0.000 1.274 17 A CA 0.000 52.050 52.037 0.022 0.000 0.836 17 A CB 0.000 19.000 19.000 0.001 0.000 0.831 18 T N -0.549 114.042 114.554 0.061 0.000 2.726 18 T HA 0.432 4.783 4.350 0.001 0.000 0.294 18 T C 1.107 175.897 174.700 0.150 0.000 1.013 18 T CA 0.612 62.776 62.100 0.108 0.000 0.996 18 T CB 0.157 69.086 68.868 0.102 0.000 1.016 18 T HN 1.317 nan 8.240 nan 0.000 0.529 19 F N 1.263 121.271 119.950 0.096 0.000 2.102 19 F HA 0.083 4.611 4.527 0.001 0.000 0.298 19 F C 2.435 178.346 175.800 0.185 0.000 1.105 19 F CA 2.202 60.295 58.000 0.155 0.000 1.239 19 F CB -1.034 37.997 39.000 0.052 0.000 0.991 19 F HN 0.721 nan 8.300 nan 0.000 0.474 20 G N 0.072 109.011 108.800 0.230 0.000 2.446 20 G HA2 -0.252 3.709 3.960 0.001 0.000 0.217 20 G HA3 -0.252 3.709 3.960 0.001 0.000 0.217 20 G C 1.707 176.623 174.900 0.027 0.000 1.168 20 G CA 1.378 46.558 45.100 0.134 0.000 0.771 20 G HN 0.360 nan 8.290 nan 0.000 0.551 21 V N 1.384 121.313 119.914 0.024 0.000 2.427 21 V HA -0.063 4.058 4.120 0.001 0.000 0.248 21 V C 3.278 179.351 176.094 -0.035 0.000 1.051 21 V CA 1.914 64.212 62.300 -0.004 0.000 1.048 21 V CB -0.731 31.092 31.823 -0.001 0.000 0.666 21 V HN 0.502 nan 8.190 nan 0.000 0.456 22 A N -0.906 121.878 122.820 -0.060 0.000 1.845 22 A HA -0.217 4.103 4.320 0.001 0.000 0.215 22 A C 2.085 179.519 177.584 -0.250 0.000 1.195 22 A CA 1.914 53.867 52.037 -0.139 0.000 0.616 22 A CB -0.814 18.113 19.000 -0.122 0.000 0.832 22 A HN 0.546 nan 8.150 nan 0.000 0.443 23 Y N -1.118 118.982 120.300 -0.332 0.000 2.263 23 Y HA -0.083 4.468 4.550 0.001 0.000 0.292 23 Y C 2.238 178.121 175.900 -0.028 0.000 1.130 23 Y CA 0.858 58.804 58.100 -0.257 0.000 1.179 23 Y CB -0.102 37.985 38.460 -0.622 0.000 0.998 23 Y HN 0.207 nan 8.280 nan 0.000 0.532 24 L N -0.529 120.747 121.223 0.088 0.000 2.056 24 L HA -0.183 4.158 4.340 0.001 0.000 0.207 24 L C 2.305 179.297 176.870 0.204 0.000 1.078 24 L CA 1.926 56.871 54.840 0.175 0.000 0.749 24 L CB -1.393 40.755 42.059 0.148 0.000 0.901 24 L HN 0.164 nan 8.230 nan 0.000 0.433 25 T N -0.490 114.118 114.554 0.090 0.000 2.708 25 T HA -0.158 4.193 4.350 0.001 0.000 0.266 25 T C 1.906 176.645 174.700 0.065 0.000 1.037 25 T CA 1.385 63.532 62.100 0.078 0.000 1.146 25 T CB -0.292 68.573 68.868 -0.004 0.000 0.865 25 T HN 0.417 nan 8.240 nan 0.000 0.435 26 A N 1.037 123.846 122.820 -0.018 0.000 1.873 26 A HA -0.090 4.230 4.320 0.001 0.000 0.215 26 A C 2.180 179.767 177.584 0.006 0.000 1.186 26 A CA 1.192 53.183 52.037 -0.076 0.000 0.616 26 A CB -0.958 17.906 19.000 -0.227 0.000 0.823 26 A HN 0.691 nan 8.150 nan 0.000 0.442 27 W N 0.248 121.524 121.300 -0.041 0.000 2.379 27 W HA -0.179 4.481 4.660 0.001 0.000 0.307 27 W C 2.116 178.661 176.519 0.043 0.000 1.200 27 W CA 1.997 59.346 57.345 0.008 0.000 1.297 27 W CB -0.701 28.793 29.460 0.055 0.000 1.140 27 W HN 0.678 nan 8.180 nan 0.000 0.507 28 H N -0.107 119.143 119.070 0.301 0.000 2.423 28 H HA -0.071 4.485 4.556 0.001 0.000 0.297 28 H C 2.170 177.543 175.328 0.074 0.000 1.075 28 H CA 2.480 58.653 56.048 0.209 0.000 1.342 28 H CB -0.163 29.755 29.762 0.260 0.000 1.395 28 H HN -0.130 nan 8.280 nan 0.000 0.530 29 S N -0.613 115.040 115.700 -0.078 0.000 2.406 29 S HA 0.068 4.539 4.470 0.001 0.000 0.224 29 S C 2.097 176.573 174.600 -0.206 0.000 1.030 29 S CA 0.733 58.817 58.200 -0.193 0.000 0.958 29 S CB 0.145 63.269 63.200 -0.127 0.000 0.811 29 S HN 0.356 nan 8.310 nan 0.000 0.489 30 L N 0.068 121.171 121.223 -0.200 0.000 2.202 30 L HA 0.050 4.390 4.340 0.001 0.000 0.205 30 L C 2.056 178.763 176.870 -0.270 0.000 1.083 30 L CA 0.628 55.327 54.840 -0.235 0.000 0.790 30 L CB -0.349 41.557 42.059 -0.254 0.000 0.942 30 L HN 0.419 nan 8.230 nan 0.000 0.452 31 C N -0.459 118.636 119.300 -0.343 0.000 2.611 31 C HA 0.016 4.476 4.460 0.001 0.000 0.283 31 C C 2.577 177.477 174.990 -0.150 0.000 1.340 31 C CA -0.070 58.747 59.018 -0.336 0.000 1.716 31 C CB -0.251 27.085 27.740 -0.673 0.000 2.134 31 C HN 0.445 nan 8.230 nan 0.000 0.526 32 E N 1.056 121.211 120.200 -0.075 0.000 2.005 32 E HA -0.137 4.214 4.350 0.001 0.000 0.191 32 E C 2.175 178.704 176.600 -0.119 0.000 0.987 32 E CA 1.280 57.659 56.400 -0.037 0.000 0.814 32 E CB -0.308 29.439 29.700 0.078 0.000 0.772 32 E HN 0.370 nan 8.360 nan 0.000 0.453 33 V N 0.998 120.764 119.914 -0.246 0.000 2.270 33 V HA -0.139 3.981 4.120 0.001 0.000 0.245 33 V C 2.372 178.377 176.094 -0.149 0.000 1.043 33 V CA 2.021 64.195 62.300 -0.210 0.000 1.014 33 V CB -0.958 30.685 31.823 -0.299 0.000 0.645 33 V HN 0.444 nan 8.190 nan 0.000 0.447 34 G N -1.115 107.583 108.800 -0.171 0.000 2.448 34 G HA2 -0.180 3.780 3.960 0.001 0.000 0.218 34 G HA3 -0.180 3.780 3.960 0.001 0.000 0.218 34 G C 1.003 175.836 174.900 -0.112 0.000 1.135 34 G CA 0.477 45.491 45.100 -0.143 0.000 0.784 34 G HN 0.509 nan 8.290 nan 0.000 0.543 35 R N -1.431 118.999 120.500 -0.116 0.000 3.641 35 R HA -0.120 4.220 4.340 0.001 0.000 0.286 35 R C 0.190 176.436 176.300 -0.090 0.000 1.153 35 R CA 0.066 56.113 56.100 -0.089 0.000 0.775 35 R CB -2.280 27.987 30.300 -0.055 0.000 1.215 35 R HN 0.387 nan 8.270 nan 0.000 0.474 36 L N 1.276 122.427 121.223 -0.121 0.000 2.593 36 L HA -0.055 4.286 4.340 0.001 0.000 0.287 36 L C 0.216 177.034 176.870 -0.087 0.000 1.243 36 L CA 1.175 55.951 54.840 -0.107 0.000 0.890 36 L CB 0.522 42.495 42.059 -0.145 0.000 1.134 36 L HN 0.193 nan 8.230 nan 0.000 0.502 37 S N 4.476 120.143 115.700 -0.054 0.000 2.568 37 S HA 0.483 4.953 4.470 0.001 0.000 0.293 37 S C -2.477 172.107 174.600 -0.027 0.000 1.089 37 S CA -1.138 57.040 58.200 -0.037 0.000 0.945 37 S CB 2.082 65.270 63.200 -0.021 0.000 1.077 37 S HN 0.456 nan 8.310 nan 0.000 0.485 38 P HA 0.130 nan 4.420 nan 0.000 0.260 38 P C 0.971 178.263 177.300 -0.012 0.000 1.172 38 P CA 1.508 64.599 63.100 -0.015 0.000 0.760 38 P CB -0.017 31.678 31.700 -0.009 0.000 0.773 39 G N 2.150 110.944 108.800 -0.010 0.000 2.284 39 G HA2 -0.256 3.704 3.960 0.001 0.000 0.247 39 G HA3 -0.256 3.704 3.960 0.001 0.000 0.247 39 G C 0.263 175.163 174.900 0.001 0.000 1.012 39 G CA -0.230 44.864 45.100 -0.009 0.000 0.618 39 G HN 0.541 nan 8.290 nan 0.000 0.521 40 E N 0.623 120.828 120.200 0.008 0.000 2.425 40 E HA 0.374 4.725 4.350 0.001 0.000 0.258 40 E C 0.527 177.166 176.600 0.065 0.000 1.151 40 E CA -0.081 56.338 56.400 0.033 0.000 0.958 40 E CB 0.405 30.118 29.700 0.022 0.000 0.968 40 E HN 0.390 nan 8.360 nan 0.000 0.451 41 R N 0.778 121.339 120.500 0.102 0.000 2.346 41 R HA 0.395 4.736 4.340 0.001 0.000 0.311 41 R C -0.909 175.434 176.300 0.071 0.000 0.983 41 R CA -0.537 55.652 56.100 0.149 0.000 0.880 41 R CB 1.648 31.997 30.300 0.082 0.000 1.100 41 R HN 0.189 nan 8.270 nan 0.000 0.453 42 V N 5.609 125.597 119.914 0.123 0.000 2.531 42 V HA 0.365 4.486 4.120 0.001 0.000 0.301 42 V C -0.877 175.245 176.094 0.047 0.000 1.034 42 V CA -0.867 61.444 62.300 0.018 0.000 0.865 42 V CB 1.780 33.583 31.823 -0.032 0.000 0.995 42 V HN 0.657 nan 8.190 nan 0.000 0.424 43 L N 7.791 128.962 121.223 -0.087 0.000 2.264 43 L HA 0.611 4.951 4.340 0.001 0.000 0.289 43 L C -0.926 175.766 176.870 -0.296 0.000 1.044 43 L CA -0.429 54.317 54.840 -0.157 0.000 0.807 43 L CB 1.172 43.066 42.059 -0.276 0.000 1.192 43 L HN 0.659 nan 8.230 nan 0.000 0.425 44 I N 4.712 125.138 120.570 -0.240 0.000 2.390 44 I HA 0.276 4.447 4.170 0.001 0.000 0.283 44 I C -0.270 175.711 176.117 -0.227 0.000 1.016 44 I CA -0.742 60.414 61.300 -0.241 0.000 1.151 44 I CB 1.005 38.923 38.000 -0.137 0.000 1.293 44 I HN 0.507 nan 8.210 nan 0.000 0.458 45 H N 4.195 123.169 119.070 -0.160 0.000 2.615 45 H HA 0.161 4.717 4.556 0.001 0.000 0.363 45 H C 0.797 176.059 175.328 -0.111 0.000 1.148 45 H CA -0.205 55.745 56.048 -0.163 0.000 1.401 45 H CB 1.171 30.814 29.762 -0.198 0.000 1.461 45 H HN 0.642 nan 8.280 nan 0.000 0.588 46 S N 0.543 116.280 115.700 0.061 0.000 3.549 46 S HA -0.232 4.238 4.470 0.001 0.000 0.366 46 S C 1.493 176.087 174.600 -0.011 0.000 1.012 46 S CA 0.412 58.619 58.200 0.010 0.000 1.141 46 S CB -1.223 61.978 63.200 0.002 0.000 0.910 46 S HN 0.867 nan 8.310 nan 0.000 0.471 47 A N 0.788 123.597 122.820 -0.018 0.000 2.139 47 A HA -0.119 4.202 4.320 0.001 0.000 0.221 47 A C 2.224 179.789 177.584 -0.032 0.000 1.159 47 A CA 2.001 54.016 52.037 -0.037 0.000 0.662 47 A CB -0.907 18.070 19.000 -0.039 0.000 0.796 47 A HN 1.136 nan 8.150 nan 0.000 0.463 48 T N -3.174 111.367 114.554 -0.021 0.000 3.129 48 T HA 0.363 4.713 4.350 0.001 0.000 0.251 48 T C 1.011 175.704 174.700 -0.011 0.000 1.117 48 T CA 0.440 62.531 62.100 -0.014 0.000 1.034 48 T CB -0.227 68.635 68.868 -0.010 0.000 0.968 48 T HN 0.419 nan 8.240 nan 0.000 0.526 49 G N 0.213 109.002 108.800 -0.018 0.000 2.588 49 G HA2 0.478 4.438 3.960 0.001 0.000 0.278 49 G HA3 0.478 4.438 3.960 0.001 0.000 0.278 49 G C 1.118 176.004 174.900 -0.023 0.000 1.307 49 G CA -0.370 44.721 45.100 -0.016 0.000 1.016 49 G HN 0.247 nan 8.290 nan 0.000 0.503 50 G N -1.205 107.584 108.800 -0.018 0.000 2.484 50 G HA2 -0.174 3.787 3.960 0.001 0.000 0.215 50 G HA3 -0.174 3.787 3.960 0.001 0.000 0.215 50 G C 1.714 176.565 174.900 -0.083 0.000 1.219 50 G CA 1.456 46.542 45.100 -0.022 0.000 0.791 50 G HN 0.473 nan 8.290 nan 0.000 0.550 51 V N 1.725 121.583 119.914 -0.093 0.000 2.343 51 V HA -0.084 4.037 4.120 0.001 0.000 0.247 51 V C 3.164 179.165 176.094 -0.155 0.000 1.051 51 V CA 2.028 64.243 62.300 -0.141 0.000 1.036 51 V CB -1.134 30.630 31.823 -0.100 0.000 0.654 51 V HN 0.468 nan 8.190 nan 0.000 0.451 52 G N -0.552 108.185 108.800 -0.106 0.000 2.446 52 G HA2 -0.274 3.686 3.960 0.001 0.000 0.217 52 G HA3 -0.274 3.686 3.960 0.001 0.000 0.217 52 G C 1.525 176.361 174.900 -0.107 0.000 1.168 52 G CA 1.131 46.173 45.100 -0.097 0.000 0.771 52 G HN 0.324 nan 8.290 nan 0.000 0.551 53 M N 0.969 120.514 119.600 -0.092 0.000 2.254 53 M HA 0.145 4.626 4.480 0.001 0.000 0.265 53 M C 2.979 179.201 176.300 -0.130 0.000 1.066 53 M CA 1.044 56.303 55.300 -0.069 0.000 1.123 53 M CB -1.071 31.521 32.600 -0.012 0.000 1.388 53 M HN 0.326 nan 8.290 nan 0.000 0.425 54 A N 0.154 122.794 122.820 -0.299 0.000 1.930 54 A HA 0.024 4.345 4.320 0.001 0.000 0.217 54 A C 2.418 179.743 177.584 -0.431 0.000 1.175 54 A CA 1.892 53.495 52.037 -0.723 0.000 0.627 54 A CB -0.811 17.384 19.000 -1.343 0.000 0.815 54 A HN 0.453 nan 8.150 nan 0.000 0.443 55 A N -0.513 122.133 122.820 -0.289 0.000 1.902 55 A HA -0.030 4.290 4.320 0.001 0.000 0.217 55 A C 2.217 179.717 177.584 -0.140 0.000 1.181 55 A CA 1.844 53.761 52.037 -0.201 0.000 0.623 55 A CB -0.929 17.968 19.000 -0.171 0.000 0.818 55 A HN 0.392 nan 8.150 nan 0.000 0.443 56 V N -0.131 119.719 119.914 -0.107 0.000 2.427 56 V HA -0.206 3.914 4.120 0.001 0.000 0.248 56 V C 2.785 178.859 176.094 -0.034 0.000 1.051 56 V CA 2.236 64.498 62.300 -0.064 0.000 1.048 56 V CB -0.722 31.074 31.823 -0.044 0.000 0.666 56 V HN 0.567 nan 8.190 nan 0.000 0.456 57 S N 0.028 115.723 115.700 -0.009 0.000 2.356 57 S HA -0.124 4.347 4.470 0.001 0.000 0.223 57 S C 1.886 176.522 174.600 0.059 0.000 1.032 57 S CA 1.694 59.935 58.200 0.069 0.000 1.005 57 S CB -0.329 62.987 63.200 0.195 0.000 0.867 57 S HN 0.511 nan 8.310 nan 0.000 0.449 58 I N 1.635 122.212 120.570 0.012 0.000 2.286 58 I HA -0.208 3.963 4.170 0.001 0.000 0.248 58 I C 2.644 178.700 176.117 -0.102 0.000 1.115 58 I CA 1.031 62.300 61.300 -0.052 0.000 1.392 58 I CB -0.454 37.451 38.000 -0.159 0.000 1.065 58 I HN 0.265 nan 8.210 nan 0.000 0.418 59 A N 0.541 123.306 122.820 -0.092 0.000 1.898 59 A HA -0.227 4.093 4.320 0.001 0.000 0.216 59 A C 2.252 179.808 177.584 -0.046 0.000 1.181 59 A CA 1.651 53.639 52.037 -0.081 0.000 0.620 59 A CB -0.379 18.579 19.000 -0.070 0.000 0.819 59 A HN 0.178 nan 8.150 nan 0.000 0.442 60 K N -0.604 119.782 120.400 -0.023 0.000 2.009 60 K HA -0.120 4.200 4.320 0.001 0.000 0.210 60 K C 2.104 178.708 176.600 0.007 0.000 1.049 60 K CA 1.923 58.207 56.287 -0.004 0.000 0.929 60 K CB -0.427 32.081 32.500 0.014 0.000 0.714 60 K HN 0.587 nan 8.250 nan 0.000 0.440 61 M N 0.048 119.661 119.600 0.021 0.000 2.080 61 M HA -0.209 4.271 4.480 0.001 0.000 0.260 61 M C 1.792 178.100 176.300 0.013 0.000 1.068 61 M CA 1.819 57.144 55.300 0.042 0.000 1.109 61 M CB -0.169 32.482 32.600 0.084 0.000 1.342 61 M HN 0.152 nan 8.290 nan 0.000 0.405 62 I N -0.195 120.356 120.570 -0.032 0.000 2.252 62 I HA -0.136 4.035 4.170 0.001 0.000 0.245 62 I C 1.502 177.604 176.117 -0.024 0.000 1.102 62 I CA 1.292 62.564 61.300 -0.046 0.000 1.385 62 I CB -0.497 37.443 38.000 -0.100 0.000 1.064 62 I HN 0.721 nan 8.210 nan 0.000 0.414 63 G N 0.825 109.612 108.800 -0.022 0.000 2.135 63 G HA2 -0.082 3.879 3.960 0.001 0.000 0.183 63 G HA3 -0.082 3.879 3.960 0.001 0.000 0.183 63 G C 0.173 175.063 174.900 -0.016 0.000 1.004 63 G CA -0.167 44.924 45.100 -0.014 0.000 0.677 63 G HN 0.578 nan 8.290 nan 0.000 0.512 64 A N -0.076 122.731 122.820 -0.022 0.000 2.304 64 A HA 0.812 5.133 4.320 0.001 0.000 0.271 64 A C 0.744 178.329 177.584 0.001 0.000 1.091 64 A CA -0.257 51.774 52.037 -0.010 0.000 0.812 64 A CB 0.426 19.414 19.000 -0.021 0.000 1.056 64 A HN 0.520 nan 8.150 nan 0.000 0.489 65 R N 0.362 120.886 120.500 0.039 0.000 2.298 65 R HA 0.429 4.769 4.340 0.001 0.000 0.310 65 R C -1.068 175.260 176.300 0.047 0.000 1.068 65 R CA 0.191 56.312 56.100 0.035 0.000 0.957 65 R CB 0.538 30.906 30.300 0.113 0.000 1.003 65 R HN 0.595 nan 8.270 nan 0.000 0.454 66 I N 3.636 124.141 120.570 -0.108 0.000 2.354 66 I HA 0.245 4.415 4.170 0.001 0.000 0.292 66 I C -0.787 175.196 176.117 -0.224 0.000 0.989 66 I CA -0.759 60.498 61.300 -0.072 0.000 1.188 66 I CB 0.892 38.853 38.000 -0.065 0.000 1.342 66 I HN 0.420 nan 8.210 nan 0.000 0.457 67 Y N 4.085 124.395 120.300 0.017 0.000 2.341 67 Y HA 0.515 5.066 4.550 0.001 0.000 0.338 67 Y C 0.668 176.604 175.900 0.060 0.000 0.965 67 Y CA -0.777 57.382 58.100 0.099 0.000 1.108 67 Y CB 1.954 40.437 38.460 0.038 0.000 1.180 67 Y HN 0.576 nan 8.280 nan 0.000 0.458 68 T N -1.183 113.502 114.554 0.218 0.000 2.883 68 T HA 0.842 5.193 4.350 0.001 0.000 0.284 68 T C -0.559 174.203 174.700 0.103 0.000 1.041 68 T CA -0.802 61.346 62.100 0.080 0.000 1.007 68 T CB 2.139 71.006 68.868 -0.002 0.000 1.220 68 T HN 0.460 nan 8.240 nan 0.000 0.552 69 T N 0.014 114.596 114.554 0.047 0.000 3.041 69 T HA 0.711 5.062 4.350 0.001 0.000 0.321 69 T C -1.572 173.142 174.700 0.024 0.000 1.184 69 T CA -0.280 61.861 62.100 0.069 0.000 1.050 69 T CB 1.232 70.220 68.868 0.200 0.000 1.159 69 T HN 1.217 nan 8.240 nan 0.000 0.469 70 A N 1.335 124.157 122.820 0.003 0.000 2.572 70 A HA 0.784 5.104 4.320 0.001 0.000 0.295 70 A C 0.749 178.332 177.584 -0.002 0.000 1.072 70 A CA -0.317 51.717 52.037 -0.006 0.000 0.691 70 A CB 1.349 20.338 19.000 -0.019 0.000 1.291 70 A HN 0.970 nan 8.150 nan 0.000 0.404 71 G N 0.189 108.988 108.800 -0.002 0.000 3.262 71 G HA2 0.446 4.407 3.960 0.001 0.000 0.228 71 G HA3 0.446 4.407 3.960 0.001 0.000 0.228 71 G C 0.362 175.263 174.900 0.002 0.000 1.197 71 G CA 0.911 46.013 45.100 0.002 0.000 0.819 71 G HN 1.832 nan 8.290 nan 0.000 0.531 72 S N -2.085 113.613 115.700 -0.003 0.000 2.615 72 S HA 0.249 4.719 4.470 0.001 0.000 0.268 72 S C -0.180 174.415 174.600 -0.009 0.000 1.146 72 S CA -0.593 57.605 58.200 -0.003 0.000 0.818 72 S CB 1.042 64.240 63.200 -0.002 0.000 1.111 72 S HN -0.111 nan 8.310 nan 0.000 0.465 73 D N 1.294 121.689 120.400 -0.007 0.000 2.097 73 D HA -0.028 4.613 4.640 0.001 0.000 0.195 73 D C 2.283 178.575 176.300 -0.013 0.000 0.989 73 D CA 1.925 55.918 54.000 -0.012 0.000 0.827 73 D CB -0.798 39.997 40.800 -0.008 0.000 0.966 73 D HN 0.725 nan 8.370 nan 0.000 0.456 74 A N 1.329 124.144 122.820 -0.009 0.000 1.908 74 A HA -0.237 4.084 4.320 0.001 0.000 0.218 74 A C 2.082 179.659 177.584 -0.011 0.000 1.181 74 A CA 1.663 53.694 52.037 -0.008 0.000 0.627 74 A CB -0.420 18.577 19.000 -0.004 0.000 0.818 74 A HN 0.174 nan 8.150 nan 0.000 0.445 75 K N -0.846 119.547 120.400 -0.012 0.000 2.103 75 K HA -0.044 4.277 4.320 0.001 0.000 0.204 75 K C 2.242 178.828 176.600 -0.023 0.000 1.052 75 K CA 1.144 57.423 56.287 -0.014 0.000 0.945 75 K CB -0.126 32.367 32.500 -0.011 0.000 0.722 75 K HN 0.414 nan 8.250 nan 0.000 0.443 76 R N 0.657 121.139 120.500 -0.029 0.000 2.115 76 R HA -0.099 4.242 4.340 0.001 0.000 0.226 76 R C 2.646 178.919 176.300 -0.045 0.000 1.100 76 R CA 1.423 57.495 56.100 -0.047 0.000 0.980 76 R CB -0.321 29.945 30.300 -0.056 0.000 0.875 76 R HN 0.325 nan 8.270 nan 0.000 0.445 77 E N 1.559 121.739 120.200 -0.032 0.000 2.106 77 E HA -0.115 4.236 4.350 0.001 0.000 0.192 77 E C 1.730 178.316 176.600 -0.025 0.000 0.984 77 E CA 1.302 57.686 56.400 -0.028 0.000 0.806 77 E CB -0.465 29.224 29.700 -0.019 0.000 0.750 77 E HN 0.147 nan 8.360 nan 0.000 0.458 78 M N 0.137 119.724 119.600 -0.021 0.000 2.175 78 M HA 0.012 4.493 4.480 0.001 0.000 0.264 78 M C 2.294 178.581 176.300 -0.021 0.000 1.063 78 M CA 1.334 56.624 55.300 -0.016 0.000 1.119 78 M CB -0.527 32.067 32.600 -0.010 0.000 1.377 78 M HN 0.391 nan 8.290 nan 0.000 0.415 79 L N -0.655 120.549 121.223 -0.030 0.000 2.093 79 L HA -0.162 4.179 4.340 0.001 0.000 0.208 79 L C 2.379 179.223 176.870 -0.044 0.000 1.085 79 L CA 0.961 55.779 54.840 -0.038 0.000 0.755 79 L CB -0.705 41.324 42.059 -0.049 0.000 0.904 79 L HN 0.265 nan 8.230 nan 0.000 0.435 80 S N -0.249 115.423 115.700 -0.047 0.000 2.399 80 S HA -0.130 4.340 4.470 0.001 0.000 0.231 80 S C 1.978 176.557 174.600 -0.034 0.000 1.022 80 S CA 1.096 59.268 58.200 -0.047 0.000 0.983 80 S CB -0.156 63.016 63.200 -0.047 0.000 0.803 80 S HN 0.381 nan 8.310 nan 0.000 0.480 81 R N 0.615 121.099 120.500 -0.026 0.000 2.235 81 R HA 0.150 4.490 4.340 0.001 0.000 0.213 81 R C 1.725 178.015 176.300 -0.016 0.000 1.059 81 R CA 0.537 56.626 56.100 -0.018 0.000 0.997 81 R CB -0.277 30.016 30.300 -0.012 0.000 0.884 81 R HN 0.366 nan 8.270 nan 0.000 0.462 82 L N -0.099 121.112 121.223 -0.019 0.000 2.376 82 L HA 0.082 4.423 4.340 0.001 0.000 0.219 82 L C 0.726 177.582 176.870 -0.023 0.000 1.133 82 L CA 0.449 55.279 54.840 -0.017 0.000 0.816 82 L CB -0.231 41.817 42.059 -0.018 0.000 0.933 82 L HN 0.366 nan 8.230 nan 0.000 0.449 83 G N 1.255 110.036 108.800 -0.031 0.000 2.689 83 G HA2 -0.114 3.846 3.960 0.001 0.000 0.273 83 G HA3 -0.114 3.846 3.960 0.001 0.000 0.273 83 G C -0.345 174.523 174.900 -0.053 0.000 1.062 83 G CA 0.117 45.195 45.100 -0.038 0.000 1.279 83 G HN 0.238 nan 8.290 nan 0.000 0.547 84 V N -2.000 117.871 119.914 -0.071 0.000 3.155 84 V HA 0.835 4.955 4.120 0.001 0.000 0.313 84 V C 1.110 177.119 176.094 -0.143 0.000 1.162 84 V CA -0.275 61.962 62.300 -0.106 0.000 1.048 84 V CB 1.912 33.676 31.823 -0.098 0.000 1.092 84 V HN 0.223 nan 8.190 nan 0.000 0.447 85 E N -0.152 119.891 120.200 -0.262 0.000 2.158 85 E HA 0.069 4.420 4.350 0.001 0.000 0.191 85 E C -0.482 176.017 176.600 -0.168 0.000 0.982 85 E CA 1.519 57.709 56.400 -0.350 0.000 0.823 85 E CB 0.283 29.457 29.700 -0.876 0.000 0.766 85 E HN 0.762 nan 8.360 nan 0.000 0.468 86 Y N -1.225 118.906 120.300 -0.281 0.000 2.558 86 Y HA 0.294 4.845 4.550 0.001 0.000 0.333 86 Y C -1.771 174.116 175.900 -0.021 0.000 1.125 86 Y CA -0.845 57.210 58.100 -0.075 0.000 1.039 86 Y CB 1.490 39.999 38.460 0.082 0.000 1.331 86 Y HN -0.348 nan 8.280 nan 0.000 0.456 87 V N 5.925 125.398 119.914 -0.735 0.000 2.439 87 V HA 0.638 4.758 4.120 0.001 0.000 0.277 87 V C 0.251 175.879 176.094 -0.777 0.000 1.008 87 V CA 0.014 61.982 62.300 -0.555 0.000 0.846 87 V CB 0.836 32.503 31.823 -0.261 0.000 1.031 87 V HN 1.042 nan 8.190 nan 0.000 0.441 88 G N 2.054 110.407 108.800 -0.745 0.000 2.568 88 G HA2 0.513 4.473 3.960 0.001 0.000 0.293 88 G HA3 0.513 4.473 3.960 0.001 0.000 0.293 88 G C -1.160 173.732 174.900 -0.013 0.000 1.347 88 G CA -0.359 44.577 45.100 -0.273 0.000 1.039 88 G HN 0.562 nan 8.290 nan 0.000 0.523 89 D N -1.346 119.119 120.400 0.108 0.000 2.274 89 D HA 0.326 4.966 4.640 0.001 0.000 0.239 89 D C 1.474 177.852 176.300 0.129 0.000 1.104 89 D CA -0.201 53.854 54.000 0.092 0.000 0.840 89 D CB 1.429 42.280 40.800 0.085 0.000 1.100 89 D HN 0.171 nan 8.370 nan 0.000 0.477 90 S N 3.428 119.164 115.700 0.060 0.000 2.561 90 S HA -0.009 4.462 4.470 0.001 0.000 0.225 90 S C 1.265 175.880 174.600 0.025 0.000 0.977 90 S CA 0.134 58.340 58.200 0.010 0.000 0.926 90 S CB -0.005 63.177 63.200 -0.030 0.000 0.769 90 S HN 0.500 nan 8.310 nan 0.000 0.533 91 R N 0.850 121.379 120.500 0.047 0.000 2.426 91 R HA 0.388 4.729 4.340 0.001 0.000 0.263 91 R C 0.344 176.682 176.300 0.063 0.000 0.961 91 R CA -0.018 56.107 56.100 0.042 0.000 1.086 91 R CB 0.309 30.626 30.300 0.029 0.000 1.186 91 R HN 0.354 nan 8.270 nan 0.000 0.537 92 S N -1.298 114.466 115.700 0.107 0.000 2.811 92 S HA 0.410 4.880 4.470 0.001 0.000 0.311 92 S C 0.055 174.762 174.600 0.178 0.000 1.152 92 S CA -0.640 57.629 58.200 0.115 0.000 0.864 92 S CB 2.122 65.391 63.200 0.114 0.000 1.226 92 S HN -0.105 nan 8.310 nan 0.000 0.541 93 V N 1.816 121.769 119.914 0.066 0.000 3.398 93 V HA 0.219 4.340 4.120 0.001 0.000 0.298 93 V C 0.476 176.381 176.094 -0.315 0.000 1.496 93 V CA 0.059 62.282 62.300 -0.127 0.000 1.044 93 V CB 0.563 32.317 31.823 -0.115 0.000 0.880 93 V HN 0.806 nan 8.190 nan 0.000 0.443 94 D N 1.361 121.720 120.400 -0.069 0.000 2.265 94 D HA -0.195 4.445 4.640 0.001 0.000 0.208 94 D C 1.949 178.241 176.300 -0.013 0.000 0.977 94 D CA 1.405 55.384 54.000 -0.036 0.000 0.871 94 D CB -0.208 40.632 40.800 0.065 0.000 0.925 94 D HN 0.662 nan 8.370 nan 0.000 0.485 95 F N 0.753 120.792 119.950 0.148 0.000 2.236 95 F HA -0.111 4.416 4.527 0.001 0.000 0.302 95 F C 2.063 177.891 175.800 0.047 0.000 1.073 95 F CA 0.772 58.887 58.000 0.191 0.000 1.336 95 F CB -0.872 38.307 39.000 0.298 0.000 1.040 95 F HN -0.053 nan 8.300 nan 0.000 0.507 96 A N 0.873 123.371 122.820 -0.536 0.000 1.873 96 A HA -0.137 4.183 4.320 0.001 0.000 0.215 96 A C 2.013 179.517 177.584 -0.134 0.000 1.186 96 A CA 1.807 53.658 52.037 -0.310 0.000 0.616 96 A CB -0.982 17.759 19.000 -0.432 0.000 0.823 96 A HN 0.439 nan 8.150 nan 0.000 0.442 97 D N -0.386 119.942 120.400 -0.120 0.000 2.149 97 D HA -0.082 4.559 4.640 0.001 0.000 0.201 97 D C 1.864 178.147 176.300 -0.029 0.000 0.972 97 D CA 1.135 55.099 54.000 -0.062 0.000 0.835 97 D CB -0.377 40.395 40.800 -0.046 0.000 0.966 97 D HN 0.628 nan 8.370 nan 0.000 0.476 98 E N 0.349 120.550 120.200 0.002 0.000 2.110 98 E HA -0.102 4.249 4.350 0.001 0.000 0.193 98 E C 2.217 178.766 176.600 -0.085 0.000 0.988 98 E CA 0.486 56.910 56.400 0.040 0.000 0.804 98 E CB 0.096 29.925 29.700 0.215 0.000 0.745 98 E HN 0.318 nan 8.360 nan 0.000 0.458 99 I N 0.629 121.084 120.570 -0.191 0.000 2.333 99 I HA -0.208 3.963 4.170 0.001 0.000 0.246 99 I C 2.242 178.286 176.117 -0.122 0.000 1.106 99 I CA 0.586 61.737 61.300 -0.248 0.000 1.411 99 I CB -0.021 37.798 38.000 -0.301 0.000 1.082 99 I HN 0.101 nan 8.210 nan 0.000 0.420 100 L N 0.322 121.495 121.223 -0.084 0.000 2.046 100 L HA -0.230 4.111 4.340 0.001 0.000 0.208 100 L C 2.516 179.375 176.870 -0.017 0.000 1.077 100 L CA 1.303 56.113 54.840 -0.050 0.000 0.747 100 L CB -0.412 41.619 42.059 -0.047 0.000 0.896 100 L HN 0.192 nan 8.230 nan 0.000 0.432 101 E N 0.167 120.361 120.200 -0.011 0.000 2.072 101 E HA -0.189 4.161 4.350 0.001 0.000 0.191 101 E C 2.132 178.752 176.600 0.033 0.000 0.985 101 E CA 0.958 57.366 56.400 0.014 0.000 0.801 101 E CB -0.163 29.551 29.700 0.024 0.000 0.750 101 E HN 0.313 nan 8.360 nan 0.000 0.452 102 L N 0.236 121.481 121.223 0.037 0.000 2.156 102 L HA -0.075 4.266 4.340 0.001 0.000 0.208 102 L C 1.544 178.467 176.870 0.088 0.000 1.095 102 L CA 1.828 56.716 54.840 0.081 0.000 0.770 102 L CB -0.263 41.871 42.059 0.124 0.000 0.914 102 L HN 0.306 nan 8.230 nan 0.000 0.439 103 T N -4.933 109.657 114.554 0.059 0.000 3.163 103 T HA 0.062 4.413 4.350 0.001 0.000 0.252 103 T C 0.409 175.154 174.700 0.074 0.000 1.056 103 T CA -0.201 61.943 62.100 0.073 0.000 0.947 103 T CB -0.106 68.789 68.868 0.046 0.000 1.016 103 T HN 0.297 nan 8.240 nan 0.000 0.554 104 D N 1.389 121.821 120.400 0.053 0.000 2.723 104 D HA -0.185 4.455 4.640 0.001 0.000 0.236 104 D C 1.266 177.599 176.300 0.055 0.000 1.138 104 D CA 1.337 55.365 54.000 0.047 0.000 0.676 104 D CB -1.609 39.218 40.800 0.044 0.000 1.069 104 D HN 0.928 nan 8.370 nan 0.000 0.430 105 G N -0.719 108.105 108.800 0.040 0.000 2.179 105 G HA2 -0.477 3.484 3.960 0.001 0.000 0.260 105 G HA3 -0.477 3.484 3.960 0.001 0.000 0.260 105 G C 0.637 175.556 174.900 0.032 0.000 0.977 105 G CA 0.848 45.961 45.100 0.022 0.000 0.641 105 G HN 0.509 nan 8.290 nan 0.000 0.533 106 Y N 1.328 121.600 120.300 -0.047 0.000 2.200 106 Y HA 0.293 4.843 4.550 0.001 0.000 0.290 106 Y C 2.175 178.029 175.900 -0.075 0.000 1.137 106 Y CA 3.242 61.311 58.100 -0.052 0.000 1.163 106 Y CB -0.155 38.275 38.460 -0.050 0.000 0.988 106 Y HN 1.513 nan 8.280 nan 0.000 0.518 107 G N -0.037 108.721 108.800 -0.069 0.000 2.488 107 G HA2 -0.212 3.749 3.960 0.001 0.000 0.237 107 G HA3 -0.212 3.749 3.960 0.001 0.000 0.237 107 G C -1.219 173.574 174.900 -0.178 0.000 1.209 107 G CA -0.361 44.634 45.100 -0.176 0.000 0.929 107 G HN 0.551 nan 8.290 nan 0.000 0.578 108 V N 0.904 120.691 119.914 -0.212 0.000 2.914 108 V HA 0.594 4.715 4.120 0.001 0.000 0.314 108 V C 0.462 176.489 176.094 -0.110 0.000 1.084 108 V CA 0.213 62.411 62.300 -0.171 0.000 0.963 108 V CB 1.898 33.593 31.823 -0.214 0.000 1.025 108 V HN 0.816 nan 8.190 nan 0.000 0.432 109 D N 1.558 121.948 120.400 -0.016 0.000 2.183 109 D HA 0.040 4.680 4.640 0.001 0.000 0.205 109 D C 0.284 176.562 176.300 -0.036 0.000 0.962 109 D CA 1.693 55.694 54.000 0.001 0.000 0.849 109 D CB 0.891 41.733 40.800 0.071 0.000 0.978 109 D HN 0.467 nan 8.370 nan 0.000 0.488 110 V N -1.747 118.131 119.914 -0.061 0.000 2.888 110 V HA 0.569 4.689 4.120 0.001 0.000 0.309 110 V C -0.928 175.072 176.094 -0.156 0.000 1.114 110 V CA -0.865 61.375 62.300 -0.099 0.000 0.940 110 V CB 2.675 34.430 31.823 -0.113 0.000 1.021 110 V HN -0.253 nan 8.190 nan 0.000 0.426 111 V N 5.769 125.542 119.914 -0.235 0.000 2.376 111 V HA 0.387 4.507 4.120 0.001 0.000 0.287 111 V C -0.133 175.632 176.094 -0.548 0.000 1.015 111 V CA -0.517 61.557 62.300 -0.376 0.000 0.834 111 V CB 1.563 33.163 31.823 -0.372 0.000 1.001 111 V HN 0.906 nan 8.190 nan 0.000 0.428 112 L N 5.443 126.408 121.223 -0.431 0.000 2.363 112 L HA 0.429 4.769 4.340 0.001 0.000 0.286 112 L C -0.099 176.551 176.870 -0.367 0.000 1.106 112 L CA 0.477 55.088 54.840 -0.381 0.000 0.859 112 L CB 0.287 42.189 42.059 -0.262 0.000 1.223 112 L HN 0.814 nan 8.230 nan 0.000 0.446 113 N N 1.525 119.969 118.700 -0.427 0.000 2.362 113 N HA 0.319 5.060 4.740 0.001 0.000 0.298 113 N C 0.340 175.810 175.510 -0.067 0.000 1.048 113 N CA -0.159 52.782 53.050 -0.182 0.000 0.858 113 N CB 1.537 39.884 38.487 -0.234 0.000 1.218 113 N HN 0.447 nan 8.380 nan 0.000 0.488 114 S N 2.114 117.825 115.700 0.018 0.000 2.787 114 S HA 0.297 4.768 4.470 0.001 0.000 0.255 114 S C 0.148 174.759 174.600 0.017 0.000 1.051 114 S CA -0.544 57.662 58.200 0.010 0.000 1.124 114 S CB -0.286 62.910 63.200 -0.007 0.000 1.104 114 S HN 0.370 nan 8.310 nan 0.000 0.623 115 L N 1.810 123.036 121.223 0.006 0.000 2.454 115 L HA 0.824 5.164 4.340 0.001 0.000 0.256 115 L C 0.559 177.461 176.870 0.054 0.000 1.136 115 L CA -0.551 54.273 54.840 -0.027 0.000 0.804 115 L CB 0.891 42.843 42.059 -0.177 0.000 1.181 115 L HN 0.336 nan 8.230 nan 0.000 0.469 116 A N -0.233 122.616 122.820 0.050 0.000 2.387 116 A HA 0.840 5.161 4.320 0.001 0.000 0.298 116 A C 0.320 177.948 177.584 0.073 0.000 1.165 116 A CA 0.094 52.175 52.037 0.073 0.000 0.814 116 A CB 1.033 20.065 19.000 0.054 0.000 1.357 116 A HN 0.964 nan 8.150 nan 0.000 0.443 117 G N -0.051 108.790 108.800 0.068 0.000 2.565 117 G HA2 -0.288 3.673 3.960 0.001 0.000 0.295 117 G HA3 -0.288 3.673 3.960 0.001 0.000 0.295 117 G C 0.817 175.751 174.900 0.056 0.000 1.165 117 G CA 0.696 45.827 45.100 0.051 0.000 0.977 117 G HN 0.765 nan 8.290 nan 0.000 0.546 118 E N 0.998 121.224 120.200 0.043 0.000 2.153 118 E HA -0.035 4.316 4.350 0.001 0.000 0.194 118 E C 3.015 179.659 176.600 0.073 0.000 0.988 118 E CA 1.868 58.287 56.400 0.032 0.000 0.811 118 E CB -0.838 28.864 29.700 0.005 0.000 0.746 118 E HN 0.913 nan 8.360 nan 0.000 0.466 119 A N 1.016 123.918 122.820 0.136 0.000 1.948 119 A HA -0.209 4.112 4.320 0.001 0.000 0.220 119 A C 2.301 180.092 177.584 0.345 0.000 1.177 119 A CA 1.349 53.562 52.037 0.293 0.000 0.636 119 A CB -0.614 18.521 19.000 0.224 0.000 0.815 119 A HN 0.221 nan 8.150 nan 0.000 0.449 120 I N -0.991 119.720 120.570 0.235 0.000 2.133 120 I HA -0.240 3.930 4.170 0.001 0.000 0.238 120 I C 2.750 178.877 176.117 0.016 0.000 1.074 120 I CA 1.168 62.587 61.300 0.199 0.000 1.342 120 I CB -0.522 37.578 38.000 0.167 0.000 1.053 120 I HN 0.310 nan 8.210 nan 0.000 0.404 121 Q N 0.684 120.488 119.800 0.006 0.000 2.077 121 Q HA -0.245 4.096 4.340 0.001 0.000 0.206 121 Q C 2.363 178.347 176.000 -0.028 0.000 0.989 121 Q CA 1.735 57.513 55.803 -0.041 0.000 0.853 121 Q CB -0.562 28.155 28.738 -0.034 0.000 0.907 121 Q HN 0.302 nan 8.270 nan 0.000 0.418 122 R N -0.067 120.435 120.500 0.002 0.000 2.115 122 R HA -0.038 4.303 4.340 0.001 0.000 0.230 122 R C 2.221 178.569 176.300 0.080 0.000 1.111 122 R CA 1.284 57.364 56.100 -0.034 0.000 0.976 122 R CB -1.136 29.061 30.300 -0.171 0.000 0.870 122 R HN 0.443 nan 8.270 nan 0.000 0.445 123 G N -0.839 108.122 108.800 0.269 0.000 2.403 123 G HA2 -0.148 3.812 3.960 0.001 0.000 0.216 123 G HA3 -0.148 3.812 3.960 0.001 0.000 0.216 123 G C 1.356 176.413 174.900 0.262 0.000 1.154 123 G CA 0.672 46.059 45.100 0.478 0.000 0.784 123 G HN 0.206 nan 8.290 nan 0.000 0.538 124 V N 0.349 120.244 119.914 -0.031 0.000 2.548 124 V HA -0.164 3.956 4.120 0.001 0.000 0.249 124 V C 2.778 178.860 176.094 -0.021 0.000 1.055 124 V CA 1.802 64.037 62.300 -0.108 0.000 1.065 124 V CB -0.402 31.284 31.823 -0.228 0.000 0.681 124 V HN 0.389 nan 8.190 nan 0.000 0.462 125 Q N -0.023 119.764 119.800 -0.022 0.000 2.226 125 Q HA -0.074 4.266 4.340 0.001 0.000 0.204 125 Q C 1.917 177.899 176.000 -0.031 0.000 0.975 125 Q CA 1.640 57.423 55.803 -0.033 0.000 0.866 125 Q CB -0.145 28.566 28.738 -0.045 0.000 0.915 125 Q HN 0.883 nan 8.270 nan 0.000 0.440 126 I N -2.544 118.026 120.570 -0.001 0.000 3.861 126 I HA 0.194 4.365 4.170 0.001 0.000 0.329 126 I C -0.231 175.849 176.117 -0.062 0.000 1.321 126 I CA -0.356 60.925 61.300 -0.032 0.000 1.126 126 I CB 0.085 38.080 38.000 -0.008 0.000 1.018 126 I HN -0.089 nan 8.210 nan 0.000 0.407 127 L N 2.583 123.783 121.223 -0.038 0.000 2.416 127 L HA 0.464 4.804 4.340 0.001 0.000 0.272 127 L C 0.967 177.737 176.870 -0.166 0.000 1.161 127 L CA -0.243 54.557 54.840 -0.066 0.000 0.845 127 L CB 0.874 42.931 42.059 -0.002 0.000 1.119 127 L HN 0.345 nan 8.230 nan 0.000 0.464 128 A N 5.412 128.066 122.820 -0.277 0.000 2.272 128 A HA 0.570 4.891 4.320 0.001 0.000 0.275 128 A C -2.329 175.105 177.584 -0.250 0.000 1.096 128 A CA -1.518 50.246 52.037 -0.456 0.000 0.822 128 A CB -0.142 18.238 19.000 -1.033 0.000 1.088 128 A HN 0.473 nan 8.150 nan 0.000 0.495 129 P HA 0.230 nan 4.420 nan 0.000 0.262 129 P C 0.835 178.099 177.300 -0.060 0.000 1.182 129 P CA 2.183 65.227 63.100 -0.094 0.000 0.761 129 P CB 0.460 32.125 31.700 -0.058 0.000 0.795 130 G N 2.067 110.847 108.800 -0.033 0.000 2.157 130 G HA2 -0.157 3.804 3.960 0.001 0.000 0.248 130 G HA3 -0.157 3.804 3.960 0.001 0.000 0.248 130 G C 0.606 175.497 174.900 -0.015 0.000 0.979 130 G CA -0.300 44.793 45.100 -0.012 0.000 0.650 130 G HN 0.878 nan 8.290 nan 0.000 0.529 131 G N -0.432 108.349 108.800 -0.031 0.000 2.544 131 G HA2 0.541 4.502 3.960 0.001 0.000 0.242 131 G HA3 0.541 4.502 3.960 0.001 0.000 0.242 131 G C -0.011 174.895 174.900 0.009 0.000 1.247 131 G CA -0.377 44.709 45.100 -0.022 0.000 0.840 131 G HN 0.544 nan 8.290 nan 0.000 0.578 132 R N 0.393 120.894 120.500 0.002 0.000 2.435 132 R HA 0.268 4.608 4.340 0.001 0.000 0.308 132 R C -1.346 174.951 176.300 -0.005 0.000 0.975 132 R CA -0.561 55.541 56.100 0.003 0.000 0.867 132 R CB 1.819 32.094 30.300 -0.041 0.000 1.171 132 R HN 0.469 nan 8.270 nan 0.000 0.470 133 F N 4.762 124.629 119.950 -0.138 0.000 2.334 133 F HA 0.452 4.979 4.527 0.001 0.000 0.367 133 F C -0.689 174.881 175.800 -0.384 0.000 1.115 133 F CA -1.034 56.828 58.000 -0.229 0.000 1.116 133 F CB 0.530 39.404 39.000 -0.210 0.000 1.230 133 F HN 0.353 nan 8.300 nan 0.000 0.484 134 I N 5.124 125.343 120.570 -0.585 0.000 2.304 134 I HA 0.157 4.328 4.170 0.001 0.000 0.291 134 I C -0.304 175.466 176.117 -0.578 0.000 1.018 134 I CA -0.376 60.650 61.300 -0.457 0.000 1.260 134 I CB 1.208 39.017 38.000 -0.318 0.000 1.390 134 I HN 0.477 nan 8.210 nan 0.000 0.475 135 E N 6.497 126.460 120.200 -0.396 0.000 2.044 135 E HA 0.261 4.612 4.350 0.001 0.000 0.282 135 E C 0.052 176.604 176.600 -0.080 0.000 1.031 135 E CA 0.099 56.392 56.400 -0.179 0.000 0.824 135 E CB 0.563 30.284 29.700 0.036 0.000 1.076 135 E HN 0.632 nan 8.360 nan 0.000 0.395 136 L N 3.208 124.378 121.223 -0.087 0.000 2.249 136 L HA 0.271 4.612 4.340 0.001 0.000 0.207 136 L C 1.452 178.322 176.870 0.000 0.000 1.090 136 L CA 0.465 55.281 54.840 -0.041 0.000 0.802 136 L CB -0.370 41.652 42.059 -0.061 0.000 0.947 136 L HN 0.643 nan 8.230 nan 0.000 0.453 137 G N 0.467 109.277 108.800 0.016 0.000 2.716 137 G HA2 0.312 4.272 3.960 0.001 0.000 0.251 137 G HA3 0.312 4.272 3.960 0.001 0.000 0.251 137 G C 0.272 175.207 174.900 0.058 0.000 1.224 137 G CA 0.508 45.632 45.100 0.040 0.000 0.891 137 G HN 0.360 nan 8.290 nan 0.000 0.561 146 S N 0.436 116.088 115.700 -0.080 0.000 2.669 146 S HA 0.850 5.321 4.470 0.001 0.000 0.270 146 S C -0.247 174.256 174.600 -0.160 0.000 1.225 146 S CA -0.568 57.565 58.200 -0.113 0.000 0.991 146 S CB 1.722 64.870 63.200 -0.086 0.000 0.987 146 S HN 1.753 nan 8.310 nan 0.000 0.552 147 L N 0.861 121.963 121.223 -0.203 0.000 2.409 147 L HA 0.712 5.052 4.340 0.001 0.000 0.272 147 L C 0.119 176.887 176.870 -0.170 0.000 0.980 147 L CA -0.184 54.507 54.840 -0.247 0.000 0.826 147 L CB 1.336 43.126 42.059 -0.448 0.000 1.268 147 L HN 0.957 nan 8.230 nan 0.000 0.407 148 G N 4.877 113.598 108.800 -0.131 0.000 2.354 148 G HA2 0.318 4.279 3.960 0.001 0.000 0.266 148 G HA3 0.318 4.279 3.960 0.001 0.000 0.266 148 G C 0.665 175.511 174.900 -0.090 0.000 1.242 148 G CA -0.410 44.634 45.100 -0.094 0.000 0.923 148 G HN 0.821 nan 8.290 nan 0.000 0.476 149 L N 2.534 123.713 121.223 -0.075 0.000 2.291 149 L HA -0.075 4.266 4.340 0.001 0.000 0.214 149 L C 3.080 179.925 176.870 -0.043 0.000 1.120 149 L CA 0.962 55.767 54.840 -0.059 0.000 0.799 149 L CB -0.201 41.828 42.059 -0.049 0.000 0.925 149 L HN 0.635 nan 8.230 nan 0.000 0.446 150 A N 0.517 123.311 122.820 -0.042 0.000 1.978 150 A HA -0.193 4.127 4.320 0.001 0.000 0.220 150 A C 2.444 180.008 177.584 -0.034 0.000 1.170 150 A CA 1.687 53.703 52.037 -0.034 0.000 0.636 150 A CB -0.537 18.443 19.000 -0.034 0.000 0.810 150 A HN 0.395 nan 8.150 nan 0.000 0.448 151 A N -0.944 121.852 122.820 -0.041 0.000 2.216 151 A HA 0.237 4.557 4.320 0.001 0.000 0.214 151 A C 1.637 179.206 177.584 -0.026 0.000 1.160 151 A CA 0.923 52.937 52.037 -0.039 0.000 0.725 151 A CB -0.400 18.569 19.000 -0.050 0.000 0.784 151 A HN 0.474 nan 8.150 nan 0.000 0.472 152 L N -1.610 119.602 121.223 -0.018 0.000 2.728 152 L HA 0.194 4.534 4.340 0.001 0.000 0.238 152 L C 2.412 179.279 176.870 -0.005 0.000 1.143 152 L CA 0.382 55.222 54.840 0.000 0.000 0.937 152 L CB -0.085 41.983 42.059 0.014 0.000 1.225 152 L HN 0.341 nan 8.230 nan 0.000 0.507 153 A N 0.689 123.501 122.820 -0.014 0.000 1.948 153 A HA -0.176 4.145 4.320 0.001 0.000 0.220 153 A C 1.574 179.151 177.584 -0.013 0.000 1.177 153 A CA 1.351 53.379 52.037 -0.014 0.000 0.636 153 A CB -0.264 18.725 19.000 -0.018 0.000 0.815 153 A HN 0.328 nan 8.150 nan 0.000 0.449 154 K N 0.838 121.227 120.400 -0.018 0.000 3.006 154 K HA 0.292 4.613 4.320 0.001 0.000 0.262 154 K C -0.098 176.493 176.600 -0.015 0.000 1.289 154 K CA 0.371 56.646 56.287 -0.020 0.000 1.245 154 K CB -0.186 32.294 32.500 -0.033 0.000 1.614 154 K HN 0.330 nan 8.250 nan 0.000 0.322 155 S N -0.353 115.344 115.700 -0.006 0.000 3.641 155 S HA -0.218 4.252 4.470 0.001 0.000 0.346 155 S C 0.176 174.779 174.600 0.004 0.000 1.074 155 S CA 0.644 58.844 58.200 0.001 0.000 1.026 155 S CB -1.214 61.986 63.200 0.000 0.000 0.908 155 S HN 0.720 nan 8.310 nan 0.000 0.479 156 A N 0.921 123.746 122.820 0.009 0.000 2.248 156 A HA 0.915 5.236 4.320 0.001 0.000 0.316 156 A C 0.504 178.117 177.584 0.049 0.000 1.101 156 A CA 0.217 52.267 52.037 0.023 0.000 0.875 156 A CB 1.171 20.183 19.000 0.021 0.000 1.207 156 A HN 1.318 nan 8.150 nan 0.000 0.504 157 S N -1.340 114.408 115.700 0.080 0.000 2.638 157 S HA 0.751 5.222 4.470 0.001 0.000 0.274 157 S C -1.281 173.446 174.600 0.210 0.000 1.157 157 S CA -0.496 57.775 58.200 0.118 0.000 0.826 157 S CB 1.289 64.536 63.200 0.078 0.000 1.139 157 S HN 1.334 nan 8.310 nan 0.000 0.474 158 F N 1.164 121.155 119.950 0.067 0.000 2.562 158 F HA 0.710 5.238 4.527 0.001 0.000 0.319 158 F C -1.010 174.852 175.800 0.103 0.000 1.154 158 F CA -0.085 57.988 58.000 0.121 0.000 0.931 158 F CB 1.961 40.993 39.000 0.052 0.000 1.198 158 F HN 0.727 nan 8.300 nan 0.000 0.444 159 S N 4.481 120.189 115.700 0.012 0.000 2.532 159 S HA 0.667 5.138 4.470 0.001 0.000 0.299 159 S C -1.116 173.482 174.600 -0.002 0.000 1.105 159 S CA -0.748 57.490 58.200 0.063 0.000 1.018 159 S CB 1.946 65.143 63.200 -0.004 0.000 1.021 159 S HN 0.392 nan 8.310 nan 0.000 0.483 160 V N 3.380 123.371 119.914 0.129 0.000 2.407 160 V HA 0.446 4.567 4.120 0.001 0.000 0.278 160 V C -0.365 175.778 176.094 0.081 0.000 1.037 160 V CA -0.481 61.890 62.300 0.119 0.000 0.900 160 V CB 1.555 33.493 31.823 0.191 0.000 0.983 160 V HN 0.690 nan 8.190 nan 0.000 0.459 161 V N 4.259 124.205 119.914 0.053 0.000 2.409 161 V HA 0.424 4.545 4.120 0.001 0.000 0.291 161 V C -0.474 175.661 176.094 0.068 0.000 1.020 161 V CA -0.425 61.926 62.300 0.085 0.000 0.848 161 V CB 1.833 33.701 31.823 0.075 0.000 0.990 161 V HN 0.898 nan 8.190 nan 0.000 0.430 162 D N 4.533 124.972 120.400 0.065 0.000 2.438 162 D HA 0.178 4.819 4.640 0.001 0.000 0.257 162 D C 0.751 177.034 176.300 -0.028 0.000 1.148 162 D CA -0.506 53.507 54.000 0.021 0.000 0.902 162 D CB 1.663 42.476 40.800 0.022 0.000 1.062 162 D HN 0.356 nan 8.370 nan 0.000 0.518 163 L N 3.739 124.933 121.223 -0.048 0.000 2.013 163 L HA -0.177 4.164 4.340 0.001 0.000 0.212 163 L C 1.333 178.080 176.870 -0.206 0.000 1.073 163 L CA 2.037 56.785 54.840 -0.152 0.000 0.753 163 L CB -0.215 41.780 42.059 -0.107 0.000 0.890 163 L HN 0.284 nan 8.230 nan 0.000 0.432 164 D N -0.782 119.546 120.400 -0.119 0.000 2.104 164 D HA -0.210 4.431 4.640 0.001 0.000 0.194 164 D C 2.154 178.387 176.300 -0.111 0.000 0.994 164 D CA 1.638 55.574 54.000 -0.106 0.000 0.830 164 D CB -0.368 40.397 40.800 -0.058 0.000 0.959 164 D HN 0.350 nan 8.370 nan 0.000 0.452 165 L N 1.222 122.395 121.223 -0.083 0.000 2.046 165 L HA -0.145 4.196 4.340 0.001 0.000 0.208 165 L C 1.500 178.315 176.870 -0.093 0.000 1.077 165 L CA 1.699 56.503 54.840 -0.060 0.000 0.747 165 L CB -0.743 41.302 42.059 -0.023 0.000 0.896 165 L HN -0.112 nan 8.230 nan 0.000 0.432 166 N N -0.201 118.403 118.700 -0.160 0.000 2.104 166 N HA -0.182 4.559 4.740 0.001 0.000 0.190 166 N C 1.903 177.207 175.510 -0.344 0.000 1.024 166 N CA 1.871 54.781 53.050 -0.232 0.000 0.853 166 N CB -0.540 37.701 38.487 -0.410 0.000 1.008 166 N HN 0.377 nan 8.380 nan 0.000 0.424 167 L N 0.814 121.760 121.223 -0.463 0.000 2.083 167 L HA -0.131 4.209 4.340 0.001 0.000 0.209 167 L C 2.397 179.198 176.870 -0.115 0.000 1.083 167 L CA 1.156 55.801 54.840 -0.325 0.000 0.752 167 L CB -0.319 41.581 42.059 -0.266 0.000 0.899 167 L HN 0.205 nan 8.230 nan 0.000 0.433 168 K N 0.511 120.855 120.400 -0.094 0.000 2.097 168 K HA -0.136 4.184 4.320 0.001 0.000 0.205 168 K C 2.034 178.625 176.600 -0.014 0.000 1.050 168 K CA 1.136 57.399 56.287 -0.041 0.000 0.938 168 K CB 0.072 32.551 32.500 -0.036 0.000 0.718 168 K HN 0.277 nan 8.250 nan 0.000 0.442 169 L N 0.001 121.218 121.223 -0.009 0.000 2.307 169 L HA 0.002 4.343 4.340 0.001 0.000 0.211 169 L C 0.791 177.690 176.870 0.048 0.000 1.099 169 L CA 0.439 55.291 54.840 0.020 0.000 0.816 169 L CB 0.244 42.318 42.059 0.025 0.000 0.952 169 L HN 0.126 nan 8.230 nan 0.000 0.455 170 Q N -0.543 119.308 119.800 0.085 0.000 2.805 170 Q HA 0.194 4.535 4.340 0.001 0.000 0.360 170 Q C -1.877 174.231 176.000 0.180 0.000 0.832 170 Q CA -1.270 54.611 55.803 0.130 0.000 1.020 170 Q CB 0.859 29.696 28.738 0.166 0.000 1.444 170 Q HN 0.130 nan 8.270 nan 0.000 0.391 171 P HA -0.218 nan 4.420 nan 0.000 0.216 171 P C 1.077 178.435 177.300 0.097 0.000 1.153 171 P CA 1.736 64.891 63.100 0.092 0.000 0.858 171 P CB 0.342 32.066 31.700 0.041 0.000 0.789 172 A N 0.299 123.156 122.820 0.062 0.000 1.898 172 A HA -0.169 4.152 4.320 0.001 0.000 0.216 172 A C 2.566 180.160 177.584 0.016 0.000 1.181 172 A CA 1.483 53.541 52.037 0.034 0.000 0.620 172 A CB -1.296 17.715 19.000 0.018 0.000 0.819 172 A HN 0.031 nan 8.150 nan 0.000 0.442 173 R N -1.970 118.532 120.500 0.004 0.000 2.096 173 R HA -0.168 4.173 4.340 0.001 0.000 0.235 173 R C 1.850 178.035 176.300 -0.191 0.000 1.127 173 R CA 1.833 57.873 56.100 -0.100 0.000 0.968 173 R CB -0.331 29.884 30.300 -0.142 0.000 0.861 173 R HN 0.644 nan 8.270 nan 0.000 0.440 174 Y N -0.308 119.962 120.300 -0.050 0.000 2.337 174 Y HA -0.040 4.511 4.550 0.001 0.000 0.293 174 Y C 2.550 178.429 175.900 -0.034 0.000 1.123 174 Y CA 1.155 59.222 58.100 -0.055 0.000 1.201 174 Y CB -0.075 38.347 38.460 -0.064 0.000 1.011 174 Y HN -0.002 nan 8.280 nan 0.000 0.545 175 R N 0.410 120.972 120.500 0.103 0.000 2.081 175 R HA -0.240 4.101 4.340 0.001 0.000 0.235 175 R C 2.315 178.626 176.300 0.019 0.000 1.131 175 R CA 1.845 57.980 56.100 0.060 0.000 0.960 175 R CB -0.218 30.109 30.300 0.044 0.000 0.856 175 R HN 0.437 nan 8.270 nan 0.000 0.436 176 Q N 0.275 120.068 119.800 -0.012 0.000 2.172 176 Q HA -0.150 4.191 4.340 0.001 0.000 0.200 176 Q C 1.961 177.930 176.000 -0.052 0.000 0.964 176 Q CA 1.006 56.791 55.803 -0.030 0.000 0.855 176 Q CB 0.024 28.734 28.738 -0.046 0.000 0.918 176 Q HN 0.300 nan 8.270 nan 0.000 0.444 177 L N 0.577 121.738 121.223 -0.103 0.000 2.156 177 L HA -0.077 4.263 4.340 0.001 0.000 0.208 177 L C 1.997 178.797 176.870 -0.117 0.000 1.095 177 L CA 1.087 55.834 54.840 -0.155 0.000 0.770 177 L CB -0.487 41.430 42.059 -0.236 0.000 0.914 177 L HN 0.362 nan 8.230 nan 0.000 0.439 178 L N -0.666 120.537 121.223 -0.033 0.000 2.141 178 L HA -0.159 4.182 4.340 0.001 0.000 0.209 178 L C 2.342 179.207 176.870 -0.008 0.000 1.094 178 L CA 1.658 56.502 54.840 0.007 0.000 0.763 178 L CB -0.627 41.474 42.059 0.069 0.000 0.908 178 L HN 0.431 nan 8.230 nan 0.000 0.437 179 Q N -1.871 117.924 119.800 -0.008 0.000 2.172 179 Q HA -0.210 4.130 4.340 0.001 0.000 0.200 179 Q C 2.008 177.999 176.000 -0.016 0.000 0.964 179 Q CA 1.336 57.135 55.803 -0.007 0.000 0.855 179 Q CB -0.160 28.581 28.738 0.004 0.000 0.918 179 Q HN 0.639 nan 8.270 nan 0.000 0.444 180 H N 0.599 119.587 119.070 -0.137 0.000 2.357 180 H HA -0.032 4.524 4.556 0.001 0.000 0.301 180 H C 1.717 176.901 175.328 -0.240 0.000 1.082 180 H CA 1.500 57.453 56.048 -0.157 0.000 1.342 180 H CB 0.086 29.712 29.762 -0.228 0.000 1.389 180 H HN 0.127 nan 8.280 nan 0.000 0.511 181 I N -0.175 120.156 120.570 -0.399 0.000 2.202 181 I HA -0.227 3.943 4.170 0.001 0.000 0.242 181 I C 2.032 178.056 176.117 -0.156 0.000 1.091 181 I CA 0.918 61.895 61.300 -0.539 0.000 1.368 181 I CB -0.172 37.593 38.000 -0.390 0.000 1.058 181 I HN 0.246 nan 8.210 nan 0.000 0.410 182 L N 0.188 121.369 121.223 -0.069 0.000 2.265 182 L HA -0.218 4.123 4.340 0.001 0.000 0.215 182 L C 2.554 179.395 176.870 -0.048 0.000 1.117 182 L CA 0.832 55.649 54.840 -0.040 0.000 0.782 182 L CB -0.485 41.547 42.059 -0.045 0.000 0.914 182 L HN 0.296 nan 8.230 nan 0.000 0.441 183 Q N -0.217 119.549 119.800 -0.056 0.000 2.123 183 Q HA -0.188 4.152 4.340 0.001 0.000 0.199 183 Q C 2.026 177.989 176.000 -0.061 0.000 0.966 183 Q CA 1.729 57.489 55.803 -0.071 0.000 0.845 183 Q CB -0.105 28.569 28.738 -0.108 0.000 0.907 183 Q HN 0.478 nan 8.270 nan 0.000 0.439 184 H N -1.324 117.659 119.070 -0.146 0.000 2.387 184 H HA -0.039 4.517 4.556 0.001 0.000 0.299 184 H C 1.864 177.187 175.328 -0.008 0.000 1.090 184 H CA 1.612 57.629 56.048 -0.051 0.000 1.332 184 H CB -0.034 29.744 29.762 0.028 0.000 1.386 184 H HN 0.069 nan 8.280 nan 0.000 0.516 185 V N 0.401 120.378 119.914 0.104 0.000 2.307 185 V HA -0.250 3.871 4.120 0.001 0.000 0.245 185 V C 2.542 178.630 176.094 -0.009 0.000 1.045 185 V CA 1.692 64.015 62.300 0.039 0.000 1.024 185 V CB -0.984 30.820 31.823 -0.030 0.000 0.651 185 V HN 0.577 nan 8.190 nan 0.000 0.449 186 A N -0.434 122.365 122.820 -0.035 0.000 1.972 186 A HA -0.225 4.095 4.320 0.001 0.000 0.219 186 A C 1.885 179.445 177.584 -0.041 0.000 1.169 186 A CA 1.866 53.874 52.037 -0.048 0.000 0.635 186 A CB -0.501 18.464 19.000 -0.058 0.000 0.810 186 A HN 0.532 nan 8.150 nan 0.000 0.446 187 D N -1.303 119.071 120.400 -0.044 0.000 2.363 187 D HA 0.189 4.829 4.640 0.001 0.000 0.220 187 D C 1.498 177.783 176.300 -0.025 0.000 0.994 187 D CA 1.185 55.154 54.000 -0.052 0.000 0.890 187 D CB -0.019 40.721 40.800 -0.100 0.000 0.906 187 D HN 0.598 nan 8.370 nan 0.000 0.530 188 G N 0.995 109.794 108.800 -0.003 0.000 2.179 188 G HA2 -0.374 3.587 3.960 0.001 0.000 0.260 188 G HA3 -0.374 3.587 3.960 0.001 0.000 0.260 188 G C 1.246 176.169 174.900 0.038 0.000 0.977 188 G CA 0.601 45.709 45.100 0.014 0.000 0.641 188 G HN 0.342 nan 8.290 nan 0.000 0.533 189 K N -1.058 119.373 120.400 0.051 0.000 2.076 189 K HA 0.173 4.494 4.320 0.001 0.000 0.204 189 K C 1.015 177.713 176.600 0.163 0.000 1.051 189 K CA 0.974 57.317 56.287 0.094 0.000 0.949 189 K CB 0.097 32.647 32.500 0.083 0.000 0.726 189 K HN 0.384 nan 8.250 nan 0.000 0.443 190 L N 2.339 123.686 121.223 0.207 0.000 2.287 190 L HA 0.173 4.514 4.340 0.001 0.000 0.280 190 L C -0.658 176.313 176.870 0.169 0.000 1.055 190 L CA -0.208 54.773 54.840 0.236 0.000 0.863 190 L CB 0.850 43.113 42.059 0.341 0.000 1.245 190 L HN -0.014 nan 8.230 nan 0.000 0.432 191 E N 3.757 124.042 120.200 0.141 0.000 2.217 191 E HA 0.203 4.554 4.350 0.001 0.000 0.279 191 E C -0.981 175.710 176.600 0.153 0.000 1.068 191 E CA -0.489 55.978 56.400 0.112 0.000 0.882 191 E CB 0.862 30.611 29.700 0.083 0.000 1.039 191 E HN 0.533 nan 8.360 nan 0.000 0.418 192 V N 7.298 127.297 119.914 0.142 0.000 2.387 192 V HA 0.072 4.193 4.120 0.001 0.000 0.260 192 V C 0.395 176.598 176.094 0.181 0.000 1.054 192 V CA -0.201 62.225 62.300 0.210 0.000 0.967 192 V CB 0.140 32.046 31.823 0.138 0.000 1.036 192 V HN 0.640 nan 8.190 nan 0.000 0.481 193 L N 8.154 129.495 121.223 0.197 0.000 2.361 193 L HA 0.308 4.649 4.340 0.001 0.000 0.278 193 L C -1.981 174.972 176.870 0.138 0.000 1.113 193 L CA -1.452 53.465 54.840 0.130 0.000 0.849 193 L CB 0.520 42.636 42.059 0.095 0.000 1.155 193 L HN 0.422 nan 8.230 nan 0.000 0.452 194 P HA 0.076 nan 4.420 nan 0.000 0.275 194 P C -0.570 176.776 177.300 0.076 0.000 1.228 194 P CA -0.464 62.693 63.100 0.095 0.000 0.786 194 P CB 0.774 32.514 31.700 0.066 0.000 0.927 195 V N 3.127 123.087 119.914 0.076 0.000 2.403 195 V HA -0.024 4.097 4.120 0.001 0.000 0.265 195 V C 1.135 177.251 176.094 0.038 0.000 1.034 195 V CA 0.721 63.052 62.300 0.053 0.000 1.036 195 V CB -0.426 31.430 31.823 0.054 0.000 1.032 195 V HN 0.636 nan 8.190 nan 0.000 0.478 196 T N 4.309 118.880 114.554 0.027 0.000 3.496 196 T HA 0.156 4.506 4.350 0.001 0.000 0.253 196 T C 0.960 175.669 174.700 0.015 0.000 1.134 196 T CA 0.621 62.733 62.100 0.020 0.000 0.993 196 T CB -0.193 68.683 68.868 0.014 0.000 1.018 196 T HN 0.783 nan 8.240 nan 0.000 0.571 197 A N 0.000 122.831 122.820 0.018 0.000 2.254 197 A HA 0.000 4.321 4.320 0.001 0.000 0.244 197 A CA 0.000 52.045 52.037 0.014 0.000 0.836 197 A CB 0.000 19.009 19.000 0.015 0.000 0.831 197 A HN 0.000 nan 8.150 nan 0.000 0.486