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 1dy6_1_B DATA FIRST_RESID 24 DATA SEQUENCE NKSDAAAKQI KKLEEDFDGR IGVFAIDTGS GNTFXGYRSD ERFPLcSSFK DATA SEQUENCE GFLAAAVLER VQQKKLDINQ KVKYESRDLE YHSPITTKYK GSGMTLGDMA DATA SEQUENCE SAALQYSDNG ATNIIMEFLG GPEGMTKFMR SIGDNEFRLD RWELELNTAI DATA SEQUENCE PGDKRDTSTP KAVANSLNKL ALGNVLNAKV KAIYQNWLKG NTTGDARIRA DATA SEQUENCE SVPADWVVGD KTGScGAYGT ANDYAVIWPX KNRAPLIVSI YTTRKSKDDK DATA SEQUENCE HSDKTIAEAS RIAIQAID 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.530 175.510 0.033 0.000 1.280 24 N CA 0.000 53.069 53.050 0.031 0.000 0.885 24 N CB 0.000 38.499 38.487 0.019 0.000 1.341 25 K N -0.337 120.072 120.400 0.014 0.000 3.281 25 K HA -0.311 4.010 4.320 0.001 0.000 0.192 25 K C 2.233 178.819 176.600 -0.023 0.000 0.927 25 K CA 3.812 60.093 56.287 -0.009 0.000 0.689 25 K CB -2.247 30.241 32.500 -0.021 0.000 1.680 25 K HN 1.725 nan 8.250 nan 0.000 0.547 26 S N -0.468 115.251 115.700 0.033 0.000 2.439 26 S HA -0.067 4.403 4.470 0.001 0.000 0.224 26 S C 1.904 176.621 174.600 0.195 0.000 1.029 26 S CA 1.028 59.293 58.200 0.107 0.000 0.946 26 S CB -0.033 63.297 63.200 0.216 0.000 0.797 26 S HN 0.643 nan 8.310 nan 0.000 0.504 27 D N 1.155 121.635 120.400 0.134 0.000 2.183 27 D HA 0.070 4.711 4.640 0.001 0.000 0.203 27 D C 1.966 178.326 176.300 0.100 0.000 0.969 27 D CA 1.059 55.140 54.000 0.134 0.000 0.842 27 D CB -0.127 40.727 40.800 0.090 0.000 0.957 27 D HN 0.483 nan 8.370 nan 0.000 0.484 28 A N 0.929 123.777 122.820 0.047 0.000 1.873 28 A HA 0.015 4.336 4.320 0.001 0.000 0.215 28 A C 2.405 179.981 177.584 -0.014 0.000 1.186 28 A CA 2.059 54.102 52.037 0.010 0.000 0.616 28 A CB -0.822 18.169 19.000 -0.016 0.000 0.823 28 A HN 0.256 nan 8.150 nan 0.000 0.442 29 A N 0.009 122.790 122.820 -0.065 0.000 1.908 29 A HA 0.091 4.411 4.320 0.001 0.000 0.218 29 A C 2.496 180.073 177.584 -0.010 0.000 1.181 29 A CA 2.301 54.229 52.037 -0.182 0.000 0.627 29 A CB -1.071 17.583 19.000 -0.577 0.000 0.818 29 A HN 1.130 nan 8.150 nan 0.000 0.445 30 A N -0.708 122.251 122.820 0.231 0.000 1.972 30 A HA -0.150 4.171 4.320 0.001 0.000 0.219 30 A C 2.100 179.749 177.584 0.108 0.000 1.169 30 A CA 1.995 54.231 52.037 0.330 0.000 0.635 30 A CB -0.384 18.878 19.000 0.436 0.000 0.810 30 A HN 0.562 nan 8.150 nan 0.000 0.446 31 K N -0.578 119.869 120.400 0.078 0.000 2.103 31 K HA -0.120 4.200 4.320 0.001 0.000 0.204 31 K C 2.215 178.806 176.600 -0.016 0.000 1.052 31 K CA 1.381 57.694 56.287 0.042 0.000 0.945 31 K CB -0.143 32.380 32.500 0.039 0.000 0.722 31 K HN 0.618 nan 8.250 nan 0.000 0.443 32 Q N 0.110 119.882 119.800 -0.046 0.000 2.167 32 Q HA -0.100 4.240 4.340 0.001 0.000 0.202 32 Q C 1.974 177.902 176.000 -0.119 0.000 0.970 32 Q CA 1.282 57.040 55.803 -0.076 0.000 0.855 32 Q CB 0.046 28.729 28.738 -0.091 0.000 0.911 32 Q HN 0.372 nan 8.270 nan 0.000 0.438 33 I N 0.489 120.946 120.570 -0.188 0.000 2.406 33 I HA -0.226 3.945 4.170 0.001 0.000 0.249 33 I C 1.953 177.868 176.117 -0.337 0.000 1.122 33 I CA 0.903 62.004 61.300 -0.332 0.000 1.431 33 I CB -0.122 37.552 38.000 -0.543 0.000 1.087 33 I HN 0.123 nan 8.210 nan 0.000 0.424 34 K N 0.947 121.200 120.400 -0.244 0.000 2.032 34 K HA -0.252 4.069 4.320 0.001 0.000 0.209 34 K C 2.146 178.759 176.600 0.022 0.000 1.048 34 K CA 1.494 57.773 56.287 -0.014 0.000 0.927 34 K CB -0.201 32.358 32.500 0.098 0.000 0.712 34 K HN 0.000 nan 8.250 nan 0.000 0.441 35 K N 1.315 121.711 120.400 -0.006 0.000 2.032 35 K HA -0.151 4.169 4.320 0.001 0.000 0.209 35 K C 1.956 178.559 176.600 0.006 0.000 1.048 35 K CA 1.011 57.303 56.287 0.009 0.000 0.927 35 K CB -0.447 32.047 32.500 -0.010 0.000 0.712 35 K HN -0.042 nan 8.250 nan 0.000 0.441 36 L N 1.683 122.874 121.223 -0.053 0.000 2.043 36 L HA -0.216 4.124 4.340 0.001 0.000 0.212 36 L C 1.904 178.742 176.870 -0.055 0.000 1.075 36 L CA 2.169 56.946 54.840 -0.105 0.000 0.752 36 L CB -0.680 41.267 42.059 -0.186 0.000 0.891 36 L HN 0.480 nan 8.230 nan 0.000 0.432 37 E N -1.933 118.309 120.200 0.070 0.000 2.285 37 E HA -0.167 4.184 4.350 0.001 0.000 0.194 37 E C 1.819 178.647 176.600 0.381 0.000 0.997 37 E CA 0.880 57.503 56.400 0.373 0.000 0.845 37 E CB -0.347 29.590 29.700 0.396 0.000 0.782 37 E HN 0.562 nan 8.360 nan 0.000 0.491 38 E N 1.157 121.485 120.200 0.214 0.000 2.072 38 E HA -0.162 4.188 4.350 0.001 0.000 0.191 38 E C 1.493 178.198 176.600 0.175 0.000 0.985 38 E CA 1.198 57.697 56.400 0.165 0.000 0.801 38 E CB 0.033 29.798 29.700 0.108 0.000 0.750 38 E HN 0.260 nan 8.360 nan 0.000 0.452 39 D N 0.461 120.962 120.400 0.169 0.000 2.104 39 D HA -0.174 4.466 4.640 0.001 0.000 0.194 39 D C 1.583 178.033 176.300 0.250 0.000 0.994 39 D CA 1.116 55.209 54.000 0.154 0.000 0.830 39 D CB -0.248 40.603 40.800 0.085 0.000 0.959 39 D HN 0.361 nan 8.370 nan 0.000 0.452 40 F N -0.530 119.443 119.950 0.038 0.000 2.641 40 F HA 0.277 4.804 4.527 0.000 0.000 0.302 40 F C -0.393 175.439 175.800 0.054 0.000 1.098 40 F CA -0.605 57.420 58.000 0.042 0.000 1.318 40 F CB 0.223 39.249 39.000 0.044 0.000 1.035 40 F HN -0.302 nan 8.300 nan 0.000 0.551 41 D N 2.010 122.488 120.400 0.130 0.000 2.927 41 D HA -0.041 4.599 4.640 0.001 0.000 0.236 41 D C 0.116 176.265 176.300 -0.251 0.000 1.163 41 D CA 1.104 55.086 54.000 -0.030 0.000 0.801 41 D CB -0.811 39.967 40.800 -0.036 0.000 0.975 41 D HN 0.837 nan 8.370 nan 0.000 0.413 42 G N 0.601 109.300 108.800 -0.169 0.000 2.650 42 G HA2 0.681 4.642 3.960 0.001 0.000 0.310 42 G HA3 0.681 4.642 3.960 0.001 0.000 0.310 42 G C -1.129 173.910 174.900 0.231 0.000 1.270 42 G CA -0.940 44.042 45.100 -0.197 0.000 0.810 42 G HN 0.217 nan 8.290 nan 0.000 0.493 43 R N -0.586 120.114 120.500 0.333 0.000 2.562 43 R HA 0.673 5.013 4.340 0.001 0.000 0.298 43 R C -0.965 175.714 176.300 0.633 0.000 0.961 43 R CA -0.592 55.800 56.100 0.486 0.000 0.881 43 R CB 2.107 32.660 30.300 0.421 0.000 1.159 43 R HN 0.372 nan 8.270 nan 0.000 0.450 44 I N 1.254 122.162 120.570 0.564 0.000 2.466 44 I HA 0.413 4.583 4.170 0.001 0.000 0.289 44 I C 0.121 176.463 176.117 0.376 0.000 1.026 44 I CA -0.797 60.717 61.300 0.357 0.000 1.078 44 I CB 2.329 40.448 38.000 0.199 0.000 1.249 44 I HN 0.669 nan 8.210 nan 0.000 0.429 45 G N 5.445 114.187 108.800 -0.097 0.000 2.478 45 G HA2 0.689 4.649 3.960 0.001 0.000 0.317 45 G HA3 0.689 4.649 3.960 0.001 0.000 0.317 45 G C -1.128 173.785 174.900 0.020 0.000 1.259 45 G CA -0.385 44.655 45.100 -0.099 0.000 0.933 45 G HN 0.336 nan 8.290 nan 0.000 0.478 46 V N 1.727 121.754 119.914 0.189 0.000 2.925 46 V HA 0.753 4.873 4.120 0.001 0.000 0.311 46 V C -1.404 174.846 176.094 0.260 0.000 1.104 46 V CA -0.774 61.657 62.300 0.220 0.000 0.954 46 V CB 2.212 34.199 31.823 0.272 0.000 1.022 46 V HN 0.742 nan 8.190 nan 0.000 0.427 47 F N 2.441 122.461 119.950 0.115 0.000 2.722 47 F HA 0.751 5.278 4.527 0.000 0.000 0.336 47 F C -0.285 175.591 175.800 0.126 0.000 1.216 47 F CA -0.179 57.870 58.000 0.083 0.000 1.065 47 F CB 1.296 40.321 39.000 0.041 0.000 1.325 47 F HN 0.692 nan 8.300 nan 0.000 0.524 48 A N 6.294 128.975 122.820 -0.232 0.000 2.380 48 A HA 0.953 5.273 4.320 0.001 0.000 0.315 48 A C -1.417 176.057 177.584 -0.184 0.000 1.101 48 A CA -0.680 51.319 52.037 -0.063 0.000 0.771 48 A CB 1.365 20.384 19.000 0.032 0.000 1.287 48 A HN 0.640 nan 8.150 nan 0.000 0.436 49 I N 1.101 121.654 120.570 -0.028 0.000 2.569 49 I HA 0.277 4.447 4.170 0.001 0.000 0.290 49 I C -1.310 174.798 176.117 -0.016 0.000 1.088 49 I CA -0.587 60.708 61.300 -0.008 0.000 1.047 49 I CB 2.383 40.438 38.000 0.090 0.000 1.237 49 I HN 0.603 nan 8.210 nan 0.000 0.421 50 D N 4.224 124.611 120.400 -0.022 0.000 2.443 50 D HA 0.110 4.751 4.640 0.001 0.000 0.221 50 D C 1.265 177.550 176.300 -0.025 0.000 1.097 50 D CA -0.234 53.745 54.000 -0.034 0.000 0.865 50 D CB 1.384 42.166 40.800 -0.030 0.000 1.034 50 D HN 0.721 nan 8.370 nan 0.000 0.511 51 T N 0.135 114.668 114.554 -0.036 0.000 2.977 51 T HA -0.047 4.304 4.350 0.001 0.000 0.271 51 T C 1.748 176.437 174.700 -0.017 0.000 1.105 51 T CA 0.927 63.014 62.100 -0.021 0.000 1.116 51 T CB -0.022 68.828 68.868 -0.030 0.000 0.878 51 T HN 0.309 nan 8.240 nan 0.000 0.509 52 G N 0.995 109.778 108.800 -0.028 0.000 2.494 52 G HA2 0.050 4.010 3.960 0.001 0.000 0.216 52 G HA3 0.050 4.010 3.960 0.001 0.000 0.216 52 G C 1.625 176.517 174.900 -0.012 0.000 1.140 52 G CA 0.756 45.843 45.100 -0.021 0.000 0.801 52 G HN 0.736 nan 8.290 nan 0.000 0.536 53 S N -2.427 113.266 115.700 -0.011 0.000 2.649 53 S HA 0.411 4.881 4.470 0.001 0.000 0.246 53 S C 1.682 176.284 174.600 0.003 0.000 1.057 53 S CA 0.963 59.161 58.200 -0.004 0.000 1.051 53 S CB 0.581 63.778 63.200 -0.006 0.000 1.018 53 S HN 1.441 nan 8.310 nan 0.000 0.569 54 G N 1.827 110.630 108.800 0.005 0.000 2.176 54 G HA2 -0.255 3.705 3.960 0.001 0.000 0.253 54 G HA3 -0.255 3.705 3.960 0.001 0.000 0.253 54 G C -0.124 174.786 174.900 0.018 0.000 0.979 54 G CA -0.028 45.081 45.100 0.017 0.000 0.641 54 G HN 0.528 nan 8.290 nan 0.000 0.530 55 N N 1.736 120.440 118.700 0.006 0.000 2.412 55 N HA 0.464 5.204 4.740 0.001 0.000 0.254 55 N C 0.651 176.152 175.510 -0.015 0.000 1.232 55 N CA 1.361 54.412 53.050 0.003 0.000 0.880 55 N CB 0.919 39.405 38.487 -0.001 0.000 1.076 55 N HN 0.779 nan 8.380 nan 0.000 0.458 56 T N -1.409 113.126 114.554 -0.031 0.000 2.883 56 T HA 0.731 5.081 4.350 0.001 0.000 0.296 56 T C -0.839 173.789 174.700 -0.120 0.000 1.117 56 T CA -0.788 61.220 62.100 -0.153 0.000 1.006 56 T CB 1.507 70.251 68.868 -0.206 0.000 1.191 56 T HN 0.281 nan 8.240 nan 0.000 0.508 60 Y N 2.262 122.353 120.300 -0.349 0.000 2.331 60 Y HA 0.562 5.112 4.550 0.001 0.000 0.326 60 Y C 1.077 176.998 175.900 0.035 0.000 1.020 60 Y CA -0.703 57.305 58.100 -0.153 0.000 1.136 60 Y CB 1.204 39.637 38.460 -0.045 0.000 1.157 60 Y HN 0.817 nan 8.280 nan 0.000 0.444 61 R N 2.331 122.636 120.500 -0.325 0.000 3.516 61 R HA -0.235 4.105 4.340 0.001 0.000 0.271 61 R C 1.082 177.455 176.300 0.123 0.000 1.098 61 R CA 0.928 56.981 56.100 -0.078 0.000 0.732 61 R CB -1.822 28.528 30.300 0.083 0.000 1.152 61 R HN 0.760 nan 8.270 nan 0.000 0.455 62 S N -0.846 114.899 115.700 0.075 0.000 2.423 62 S HA -0.113 4.357 4.470 0.001 0.000 0.231 62 S C 1.072 175.690 174.600 0.029 0.000 1.014 62 S CA 1.069 59.342 58.200 0.121 0.000 0.965 62 S CB 0.236 63.591 63.200 0.257 0.000 0.785 62 S HN 0.295 nan 8.310 nan 0.000 0.495 63 D N 1.245 121.650 120.400 0.008 0.000 2.369 63 D HA 0.219 4.860 4.640 0.001 0.000 0.211 63 D C 0.159 176.453 176.300 -0.011 0.000 1.077 63 D CA 0.103 54.086 54.000 -0.028 0.000 0.842 63 D CB 0.119 40.890 40.800 -0.049 0.000 0.947 63 D HN 0.599 nan 8.370 nan 0.000 0.509 64 E N 0.996 121.223 120.200 0.045 0.000 2.349 64 E HA 0.275 4.625 4.350 0.001 0.000 0.265 64 E C 0.294 176.882 176.600 -0.020 0.000 1.064 64 E CA -0.446 55.940 56.400 -0.023 0.000 0.886 64 E CB 1.572 31.235 29.700 -0.060 0.000 1.036 64 E HN -0.120 nan 8.360 nan 0.000 0.413 65 R N 1.734 122.127 120.500 -0.178 0.000 2.390 65 R HA 0.369 4.710 4.340 0.001 0.000 0.291 65 R C -0.760 175.325 176.300 -0.359 0.000 1.070 65 R CA 0.029 56.035 56.100 -0.158 0.000 1.014 65 R CB 0.487 30.699 30.300 -0.146 0.000 1.007 65 R HN 0.331 nan 8.270 nan 0.000 0.466 66 F N 2.090 122.021 119.950 -0.032 0.000 2.578 66 F HA 0.350 4.877 4.527 0.000 0.000 0.311 66 F C -2.057 173.799 175.800 0.094 0.000 1.094 66 F CA -2.688 55.355 58.000 0.073 0.000 0.923 66 F CB 2.134 41.251 39.000 0.196 0.000 1.230 66 F HN 0.291 nan 8.300 nan 0.000 0.450 67 P HA 0.168 nan 4.420 nan 0.000 0.268 67 P C 0.579 178.090 177.300 0.352 0.000 1.204 67 P CA 0.164 63.392 63.100 0.213 0.000 0.768 67 P CB 0.729 32.528 31.700 0.165 0.000 0.842 68 L N 2.050 123.437 121.223 0.273 0.000 2.156 68 L HA -0.117 4.224 4.340 0.001 0.000 0.208 68 L C 1.190 178.276 176.870 0.360 0.000 1.095 68 L CA 0.907 55.995 54.840 0.414 0.000 0.770 68 L CB -0.487 41.754 42.059 0.303 0.000 0.914 68 L HN 0.580 nan 8.230 nan 0.000 0.439 69 c N -1.705 117.055 118.600 0.266 0.000 0.168 69 c HA -0.309 4.261 4.570 0.001 0.000 0.017 69 c C 2.105 176.396 174.090 0.336 0.000 0.171 69 c CA 0.295 56.763 56.329 0.231 0.000 0.499 69 c CB -1.655 40.945 42.510 0.150 0.000 3.212 69 c HN 0.480 nan 8.230 nan 0.000 1.118 70 S N 1.039 116.867 115.700 0.213 0.000 2.593 70 S HA 0.022 4.493 4.470 0.001 0.000 0.217 70 S C 1.625 176.221 174.600 -0.006 0.000 0.966 70 S CA 0.933 59.216 58.200 0.139 0.000 0.914 70 S CB -0.181 63.035 63.200 0.027 0.000 0.776 70 S HN 0.916 nan 8.310 nan 0.000 0.523 71 S N 1.881 117.643 115.700 0.102 0.000 2.447 71 S HA -0.151 4.319 4.470 0.001 0.000 0.233 71 S C 1.686 176.388 174.600 0.170 0.000 1.006 71 S CA 0.743 58.963 58.200 0.033 0.000 0.957 71 S CB -0.942 62.340 63.200 0.136 0.000 0.773 71 S HN 0.711 nan 8.310 nan 0.000 0.507 72 F N 2.152 122.272 119.950 0.284 0.000 2.333 72 F HA 0.179 4.706 4.527 0.001 0.000 0.300 72 F C 1.742 177.723 175.800 0.302 0.000 1.083 72 F CA 0.723 58.987 58.000 0.439 0.000 1.395 72 F CB -0.575 38.726 39.000 0.501 0.000 1.056 72 F HN 0.053 nan 8.300 nan 0.000 0.529 73 K N 0.901 120.842 120.400 -0.765 0.000 2.280 73 K HA -0.005 4.315 4.320 0.001 0.000 0.202 73 K C 2.407 178.927 176.600 -0.133 0.000 1.047 73 K CA 0.891 56.826 56.287 -0.586 0.000 0.942 73 K CB -0.671 31.495 32.500 -0.557 0.000 0.739 73 K HN 0.512 nan 8.250 nan 0.000 0.457 74 G N 0.399 109.158 108.800 -0.067 0.000 2.422 74 G HA2 -0.183 3.778 3.960 0.001 0.000 0.218 74 G HA3 -0.183 3.778 3.960 0.001 0.000 0.218 74 G C 1.227 176.313 174.900 0.309 0.000 1.140 74 G CA 0.343 45.510 45.100 0.112 0.000 0.775 74 G HN 0.215 nan 8.290 nan 0.000 0.545 75 F N -0.056 120.110 119.950 0.360 0.000 2.416 75 F HA 0.214 4.741 4.527 0.001 0.000 0.296 75 F C 2.352 178.225 175.800 0.121 0.000 1.099 75 F CA -0.040 58.117 58.000 0.261 0.000 1.427 75 F CB 0.016 39.147 39.000 0.218 0.000 1.079 75 F HN 0.105 nan 8.300 nan 0.000 0.536 76 L N 0.353 121.743 121.223 0.277 0.000 2.141 76 L HA -0.090 4.250 4.340 0.001 0.000 0.209 76 L C 2.466 179.373 176.870 0.063 0.000 1.094 76 L CA 1.355 56.272 54.840 0.129 0.000 0.763 76 L CB -0.387 41.758 42.059 0.144 0.000 0.908 76 L HN 0.072 nan 8.230 nan 0.000 0.437 77 A N -0.105 122.816 122.820 0.169 0.000 1.969 77 A HA -0.047 4.273 4.320 0.001 0.000 0.218 77 A C 2.421 180.144 177.584 0.231 0.000 1.169 77 A CA 1.396 53.609 52.037 0.293 0.000 0.635 77 A CB -0.816 18.476 19.000 0.487 0.000 0.810 77 A HN 0.583 nan 8.150 nan 0.000 0.445 78 A N -0.178 122.656 122.820 0.023 0.000 1.929 78 A HA 0.267 4.588 4.320 0.001 0.000 0.216 78 A C 2.459 179.831 177.584 -0.354 0.000 1.176 78 A CA 1.696 53.550 52.037 -0.305 0.000 0.628 78 A CB -0.873 17.882 19.000 -0.407 0.000 0.816 78 A HN 0.944 nan 8.150 nan 0.000 0.444 79 A N -0.411 121.977 122.820 -0.720 0.000 1.902 79 A HA -0.013 4.307 4.320 0.001 0.000 0.217 79 A C 2.211 179.512 177.584 -0.472 0.000 1.181 79 A CA 1.789 53.058 52.037 -1.279 0.000 0.623 79 A CB -0.930 17.245 19.000 -1.373 0.000 0.818 79 A HN 0.365 nan 8.150 nan 0.000 0.443 80 V N 0.065 119.844 119.914 -0.225 0.000 2.343 80 V HA -0.251 3.869 4.120 0.001 0.000 0.247 80 V C 2.525 178.584 176.094 -0.060 0.000 1.051 80 V CA 1.943 64.195 62.300 -0.080 0.000 1.036 80 V CB -0.700 31.140 31.823 0.029 0.000 0.654 80 V HN 0.573 nan 8.190 nan 0.000 0.451 81 L N -0.200 120.996 121.223 -0.045 0.000 2.201 81 L HA -0.173 4.167 4.340 0.001 0.000 0.212 81 L C 2.553 179.381 176.870 -0.071 0.000 1.105 81 L CA 1.617 56.420 54.840 -0.061 0.000 0.775 81 L CB -0.424 41.567 42.059 -0.114 0.000 0.913 81 L HN 0.471 nan 8.230 nan 0.000 0.440 82 E N 0.041 120.195 120.200 -0.077 0.000 2.072 82 E HA -0.192 4.159 4.350 0.001 0.000 0.190 82 E C 2.283 178.875 176.600 -0.013 0.000 0.982 82 E CA 0.598 56.991 56.400 -0.012 0.000 0.803 82 E CB 0.224 29.980 29.700 0.093 0.000 0.755 82 E HN 0.267 nan 8.360 nan 0.000 0.453 83 R N 0.384 120.862 120.500 -0.037 0.000 2.096 83 R HA -0.089 4.251 4.340 0.001 0.000 0.235 83 R C 2.384 178.666 176.300 -0.030 0.000 1.127 83 R CA 0.808 56.894 56.100 -0.024 0.000 0.968 83 R CB -0.964 29.314 30.300 -0.036 0.000 0.861 83 R HN 0.199 nan 8.270 nan 0.000 0.440 84 V N 2.156 122.045 119.914 -0.043 0.000 2.358 84 V HA -0.260 3.861 4.120 0.001 0.000 0.246 84 V C 2.620 178.696 176.094 -0.030 0.000 1.047 84 V CA 2.179 64.454 62.300 -0.040 0.000 1.035 84 V CB -0.589 31.210 31.823 -0.040 0.000 0.658 84 V HN 0.457 nan 8.190 nan 0.000 0.452 85 Q N -0.120 119.663 119.800 -0.028 0.000 2.311 85 Q HA -0.164 4.176 4.340 0.001 0.000 0.203 85 Q C 1.744 177.737 176.000 -0.012 0.000 0.954 85 Q CA 1.279 57.068 55.803 -0.022 0.000 0.885 85 Q CB -0.263 28.461 28.738 -0.023 0.000 0.963 85 Q HN 0.638 nan 8.270 nan 0.000 0.471 86 Q N 0.334 120.130 119.800 -0.007 0.000 2.322 86 Q HA 0.064 4.404 4.340 0.001 0.000 0.203 86 Q C -0.374 175.625 176.000 -0.001 0.000 0.923 86 Q CA 0.009 55.813 55.803 0.001 0.000 0.949 86 Q CB 0.367 29.111 28.738 0.010 0.000 1.039 86 Q HN 0.227 nan 8.270 nan 0.000 0.496 87 K N -0.683 119.713 120.400 -0.007 0.000 3.193 87 K HA -0.247 4.073 4.320 0.001 0.000 0.294 87 K C 0.470 177.068 176.600 -0.004 0.000 1.185 87 K CA 1.067 57.349 56.287 -0.007 0.000 0.866 87 K CB -1.012 31.486 32.500 -0.003 0.000 1.227 87 K HN 0.193 nan 8.250 nan 0.000 0.467 88 K N -0.252 120.147 120.400 -0.003 0.000 2.365 88 K HA 0.162 4.482 4.320 0.001 0.000 0.197 88 K C 0.262 176.858 176.600 -0.007 0.000 1.042 88 K CA 0.638 56.929 56.287 0.006 0.000 0.987 88 K CB 0.270 32.781 32.500 0.018 0.000 0.779 88 K HN 0.127 nan 8.250 nan 0.000 0.484 89 L N -0.022 121.179 121.223 -0.037 0.000 2.434 89 L HA 0.276 4.616 4.340 0.001 0.000 0.260 89 L C -1.407 175.419 176.870 -0.072 0.000 0.983 89 L CA -1.170 53.620 54.840 -0.083 0.000 0.820 89 L CB 2.111 44.069 42.059 -0.169 0.000 1.361 89 L HN -0.137 nan 8.230 nan 0.000 0.410 90 D N 1.330 121.685 120.400 -0.077 0.000 2.193 90 D HA 0.241 4.881 4.640 0.001 0.000 0.244 90 D C 0.552 176.816 176.300 -0.060 0.000 1.064 90 D CA -0.172 53.798 54.000 -0.050 0.000 0.845 90 D CB 1.832 42.615 40.800 -0.028 0.000 1.148 90 D HN 0.522 nan 8.370 nan 0.000 0.464 91 I N 3.242 123.794 120.570 -0.030 0.000 2.916 91 I HA -0.127 4.043 4.170 0.001 0.000 0.267 91 I C 0.633 176.756 176.117 0.010 0.000 1.263 91 I CA 0.574 61.875 61.300 0.001 0.000 1.471 91 I CB 0.128 38.148 38.000 0.034 0.000 1.089 91 I HN 0.338 nan 8.210 nan 0.000 0.468 92 N N 1.032 119.731 118.700 -0.002 0.000 2.205 92 N HA 0.008 4.748 4.740 0.001 0.000 0.201 92 N C 0.072 175.582 175.510 -0.000 0.000 1.128 92 N CA -0.100 52.952 53.050 0.004 0.000 0.867 92 N CB 0.218 38.708 38.487 0.005 0.000 0.996 92 N HN 0.572 nan 8.380 nan 0.000 0.503 93 Q N 1.071 120.863 119.800 -0.013 0.000 2.337 93 Q HA 0.192 4.532 4.340 0.001 0.000 0.270 93 Q C -0.742 175.272 176.000 0.024 0.000 1.002 93 Q CA -0.030 55.773 55.803 -0.000 0.000 0.888 93 Q CB 0.756 29.483 28.738 -0.017 0.000 1.222 93 Q HN -0.310 nan 8.270 nan 0.000 0.400 94 K N 2.255 122.683 120.400 0.046 0.000 2.322 94 K HA 0.268 4.588 4.320 0.001 0.000 0.283 94 K C -1.082 175.593 176.600 0.125 0.000 1.042 94 K CA -0.281 56.048 56.287 0.070 0.000 0.958 94 K CB 1.479 34.010 32.500 0.052 0.000 0.984 94 K HN 0.501 nan 8.250 nan 0.000 0.473 95 V N 5.310 125.329 119.914 0.174 0.000 2.328 95 V HA 0.281 4.401 4.120 0.001 0.000 0.278 95 V C -0.130 176.146 176.094 0.303 0.000 1.021 95 V CA -0.898 61.565 62.300 0.272 0.000 0.838 95 V CB 1.064 33.082 31.823 0.324 0.000 0.999 95 V HN 0.519 nan 8.190 nan 0.000 0.447 96 K N 4.708 125.244 120.400 0.227 0.000 2.138 96 K HA 0.521 4.842 4.320 0.001 0.000 0.263 96 K C -0.592 176.136 176.600 0.212 0.000 0.965 96 K CA -0.403 55.950 56.287 0.110 0.000 0.868 96 K CB 1.837 34.360 32.500 0.038 0.000 1.083 96 K HN 0.831 nan 8.250 nan 0.000 0.443 97 Y N -1.023 119.301 120.300 0.039 0.000 2.990 97 Y HA 0.172 4.723 4.550 0.001 0.000 0.240 97 Y C 0.588 176.500 175.900 0.019 0.000 1.060 97 Y CA -0.680 57.436 58.100 0.027 0.000 1.167 97 Y CB -0.683 37.796 38.460 0.032 0.000 1.242 97 Y HN 0.467 nan 8.280 nan 0.000 0.650 98 E N 0.353 120.434 120.200 -0.199 0.000 2.147 98 E HA -0.165 4.186 4.350 0.001 0.000 0.199 98 E C 1.113 177.681 176.600 -0.053 0.000 1.005 98 E CA 2.049 58.349 56.400 -0.167 0.000 0.810 98 E CB -0.491 29.138 29.700 -0.119 0.000 0.736 98 E HN 0.391 nan 8.360 nan 0.000 0.460 99 S N -0.286 115.411 115.700 -0.004 0.000 2.582 99 S HA 0.161 4.631 4.470 0.001 0.000 0.234 99 S C 0.304 174.929 174.600 0.041 0.000 0.961 99 S CA -0.547 57.661 58.200 0.013 0.000 0.953 99 S CB 0.064 63.268 63.200 0.007 0.000 0.800 99 S HN 0.118 nan 8.310 nan 0.000 0.471 100 R N 2.394 122.946 120.500 0.087 0.000 2.297 100 R HA 0.155 4.495 4.340 0.001 0.000 0.308 100 R C -1.302 175.056 176.300 0.096 0.000 1.029 100 R CA -0.465 55.697 56.100 0.102 0.000 0.929 100 R CB 0.362 30.760 30.300 0.164 0.000 1.046 100 R HN 0.057 nan 8.270 nan 0.000 0.461 101 D N 5.815 126.247 120.400 0.054 0.000 2.342 101 D HA 0.057 4.697 4.640 0.001 0.000 0.260 101 D C 0.077 176.408 176.300 0.053 0.000 1.278 101 D CA 0.222 54.251 54.000 0.047 0.000 0.910 101 D CB 0.642 41.459 40.800 0.027 0.000 1.079 101 D HN 0.377 nan 8.370 nan 0.000 0.496 102 L N 2.424 123.687 121.223 0.066 0.000 2.410 102 L HA 0.054 4.394 4.340 0.001 0.000 0.273 102 L C 1.157 178.063 176.870 0.060 0.000 1.152 102 L CA -0.365 54.507 54.840 0.053 0.000 0.855 102 L CB 0.371 42.461 42.059 0.052 0.000 1.129 102 L HN 0.158 nan 8.230 nan 0.000 0.463 103 E N 1.332 121.569 120.200 0.062 0.000 2.428 103 E HA -0.056 4.294 4.350 0.001 0.000 0.257 103 E C -0.659 176.027 176.600 0.144 0.000 1.197 103 E CA 0.029 56.495 56.400 0.110 0.000 0.974 103 E CB 0.212 29.984 29.700 0.120 0.000 0.976 103 E HN 0.276 nan 8.360 nan 0.000 0.463 104 Y N 1.820 122.166 120.300 0.077 0.000 2.511 104 Y HA 0.070 4.621 4.550 0.001 0.000 0.332 104 Y C 0.016 176.014 175.900 0.163 0.000 1.177 104 Y CA 0.474 58.632 58.100 0.097 0.000 1.422 104 Y CB -0.090 38.425 38.460 0.092 0.000 1.271 104 Y HN 0.704 nan 8.280 nan 0.000 0.550 105 H N 2.454 121.120 119.070 -0.673 0.000 2.969 105 H HA -0.161 4.396 4.556 0.001 0.000 0.347 105 H C -1.203 174.004 175.328 -0.202 0.000 1.235 105 H CA 0.540 56.281 56.048 -0.511 0.000 1.179 105 H CB -1.367 28.078 29.762 -0.528 0.000 1.578 105 H HN 0.558 nan 8.280 nan 0.000 0.431 106 S N 3.993 119.505 115.700 -0.314 0.000 2.327 106 S HA 0.163 4.633 4.470 0.001 0.000 0.203 106 S C -1.297 173.146 174.600 -0.262 0.000 1.326 106 S CA -0.135 57.919 58.200 -0.244 0.000 1.248 106 S CB 1.180 64.312 63.200 -0.112 0.000 1.199 106 S HN 0.509 nan 8.310 nan 0.000 0.422 107 P HA -0.116 nan 4.420 nan 0.000 0.215 107 P C 1.204 178.323 177.300 -0.301 0.000 1.153 107 P CA 1.097 64.012 63.100 -0.310 0.000 0.853 107 P CB 0.059 31.560 31.700 -0.330 0.000 0.788 108 I N 0.359 120.749 120.570 -0.300 0.000 2.339 108 I HA -0.099 4.071 4.170 0.001 0.000 0.245 108 I C 2.549 178.607 176.117 -0.099 0.000 1.096 108 I CA 2.121 63.279 61.300 -0.237 0.000 1.408 108 I CB -2.413 35.461 38.000 -0.210 0.000 1.092 108 I HN 0.087 nan 8.210 nan 0.000 0.423 109 T N -1.552 112.969 114.554 -0.055 0.000 2.833 109 T HA -0.140 4.210 4.350 0.001 0.000 0.269 109 T C 1.847 176.619 174.700 0.120 0.000 1.054 109 T CA 1.813 63.949 62.100 0.060 0.000 1.135 109 T CB -0.977 67.811 68.868 -0.134 0.000 0.869 109 T HN 0.186 nan 8.240 nan 0.000 0.466 110 T N 1.903 116.438 114.554 -0.033 0.000 2.746 110 T HA -0.044 4.306 4.350 0.001 0.000 0.267 110 T C 2.036 176.650 174.700 -0.143 0.000 1.039 110 T CA 0.975 63.047 62.100 -0.047 0.000 1.142 110 T CB -0.166 68.650 68.868 -0.086 0.000 0.866 110 T HN 0.342 nan 8.240 nan 0.000 0.444 111 K N 0.847 121.041 120.400 -0.344 0.000 2.103 111 K HA -0.063 4.257 4.320 0.001 0.000 0.207 111 K C 1.303 177.526 176.600 -0.627 0.000 1.048 111 K CA 1.432 57.352 56.287 -0.611 0.000 0.930 111 K CB -0.425 31.410 32.500 -1.109 0.000 0.716 111 K HN 0.579 nan 8.250 nan 0.000 0.444 112 Y N 0.477 120.786 120.300 0.015 0.000 2.607 112 Y HA 0.218 4.768 4.550 0.001 0.000 0.266 112 Y C 1.907 177.785 175.900 -0.037 0.000 1.178 112 Y CA -0.424 57.682 58.100 0.010 0.000 1.226 112 Y CB 0.309 38.791 38.460 0.038 0.000 1.144 112 Y HN -0.054 nan 8.280 nan 0.000 0.528 113 K N 1.044 121.449 120.400 0.009 0.000 2.113 113 K HA -0.160 4.161 4.320 0.001 0.000 0.208 113 K C 2.219 178.637 176.600 -0.303 0.000 1.047 113 K CA 1.590 57.745 56.287 -0.219 0.000 0.928 113 K CB -0.399 32.075 32.500 -0.042 0.000 0.716 113 K HN 0.541 nan 8.250 nan 0.000 0.446 114 G N -0.303 108.417 108.800 -0.134 0.000 2.421 114 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 114 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 114 G C 1.398 176.241 174.900 -0.094 0.000 1.143 114 G CA 0.980 46.017 45.100 -0.106 0.000 0.784 114 G HN 0.490 nan 8.290 nan 0.000 0.541 115 S N -0.919 114.748 115.700 -0.055 0.000 2.502 115 S HA 0.477 4.947 4.470 0.001 0.000 0.215 115 S C 1.195 175.768 174.600 -0.044 0.000 1.009 115 S CA 0.773 58.956 58.200 -0.028 0.000 0.908 115 S CB 0.365 63.580 63.200 0.026 0.000 0.801 115 S HN 1.573 nan 8.310 nan 0.000 0.505 116 G N 0.963 109.706 108.800 -0.095 0.000 2.756 116 G HA2 -0.061 3.899 3.960 0.001 0.000 0.678 116 G HA3 -0.061 3.899 3.960 0.001 0.000 0.678 116 G C -0.861 174.112 174.900 0.123 0.000 1.349 116 G CA -0.349 44.731 45.100 -0.034 0.000 0.847 116 G HN 0.436 nan 8.290 nan 0.000 0.548 117 M N 0.364 120.094 119.600 0.217 0.000 2.593 117 M HA 0.528 5.008 4.480 0.001 0.000 0.290 117 M C 0.790 177.140 176.300 0.082 0.000 1.244 117 M CA -0.432 54.937 55.300 0.115 0.000 0.857 117 M CB 2.603 35.296 32.600 0.154 0.000 1.738 117 M HN 1.094 nan 8.290 nan 0.000 0.461 118 T N -0.791 113.774 114.554 0.019 0.000 2.898 118 T HA 0.211 4.561 4.350 0.001 0.000 0.301 118 T C 0.836 175.551 174.700 0.024 0.000 1.049 118 T CA -0.723 61.389 62.100 0.021 0.000 1.095 118 T CB 0.903 69.773 68.868 0.005 0.000 0.976 118 T HN 0.636 nan 8.240 nan 0.000 0.539 119 L N 2.844 124.070 121.223 0.004 0.000 2.043 119 L HA 0.086 4.427 4.340 0.001 0.000 0.212 119 L C 2.562 179.434 176.870 0.004 0.000 1.075 119 L CA 2.632 57.451 54.840 -0.035 0.000 0.752 119 L CB -1.349 40.611 42.059 -0.164 0.000 0.891 119 L HN 0.978 nan 8.230 nan 0.000 0.432 120 G N -1.390 107.444 108.800 0.057 0.000 2.418 120 G HA2 -0.277 3.684 3.960 0.001 0.000 0.217 120 G HA3 -0.277 3.684 3.960 0.001 0.000 0.217 120 G C 1.242 176.153 174.900 0.019 0.000 1.158 120 G CA 0.908 46.112 45.100 0.174 0.000 0.771 120 G HN 0.445 nan 8.290 nan 0.000 0.545 121 D N -0.184 120.202 120.400 -0.022 0.000 2.144 121 D HA -0.051 4.589 4.640 0.001 0.000 0.200 121 D C 2.282 178.499 176.300 -0.139 0.000 0.978 121 D CA 0.549 54.489 54.000 -0.101 0.000 0.833 121 D CB -0.283 40.466 40.800 -0.085 0.000 0.961 121 D HN 0.328 nan 8.370 nan 0.000 0.470 122 M N 0.249 119.803 119.600 -0.077 0.000 2.229 122 M HA -0.087 4.394 4.480 0.001 0.000 0.264 122 M C 1.859 178.089 176.300 -0.116 0.000 1.063 122 M CA 1.263 56.526 55.300 -0.061 0.000 1.114 122 M CB 0.194 32.797 32.600 0.005 0.000 1.387 122 M HN 0.002 nan 8.290 nan 0.000 0.420 123 A N -0.290 122.431 122.820 -0.166 0.000 1.929 123 A HA -0.108 4.212 4.320 0.001 0.000 0.216 123 A C 2.159 179.437 177.584 -0.510 0.000 1.176 123 A CA 1.715 53.623 52.037 -0.215 0.000 0.628 123 A CB -0.822 18.139 19.000 -0.065 0.000 0.816 123 A HN 0.673 nan 8.150 nan 0.000 0.444 124 S N -0.098 115.045 115.700 -0.929 0.000 2.436 124 S HA 0.196 4.667 4.470 0.001 0.000 0.228 124 S C 2.005 176.333 174.600 -0.454 0.000 1.014 124 S CA 0.970 58.470 58.200 -1.168 0.000 0.950 124 S CB -0.394 61.803 63.200 -1.673 0.000 0.784 124 S HN 0.748 nan 8.310 nan 0.000 0.504 125 A N 2.112 124.780 122.820 -0.253 0.000 1.898 125 A HA 0.377 4.697 4.320 0.001 0.000 0.216 125 A C 2.511 180.077 177.584 -0.029 0.000 1.181 125 A CA 1.476 53.496 52.037 -0.028 0.000 0.620 125 A CB -1.405 17.566 19.000 -0.048 0.000 0.819 125 A HN 0.800 nan 8.150 nan 0.000 0.442 126 A N -0.423 122.335 122.820 -0.104 0.000 1.933 126 A HA -0.040 4.280 4.320 0.001 0.000 0.218 126 A C 2.218 179.737 177.584 -0.109 0.000 1.175 126 A CA 1.581 53.564 52.037 -0.089 0.000 0.628 126 A CB -0.508 18.441 19.000 -0.084 0.000 0.814 126 A HN 0.614 nan 8.150 nan 0.000 0.444 127 L N -1.142 119.999 121.223 -0.137 0.000 2.084 127 L HA -0.118 4.223 4.340 0.001 0.000 0.202 127 L C 2.637 179.417 176.870 -0.151 0.000 1.074 127 L CA 1.321 56.087 54.840 -0.124 0.000 0.757 127 L CB -0.376 41.649 42.059 -0.055 0.000 0.918 127 L HN 0.423 nan 8.230 nan 0.000 0.444 128 Q N -1.185 118.506 119.800 -0.181 0.000 2.230 128 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 128 Q C 0.761 176.454 176.000 -0.512 0.000 0.963 128 Q CA 1.433 57.051 55.803 -0.309 0.000 0.866 128 Q CB 0.187 28.735 28.738 -0.316 0.000 0.931 128 Q HN 0.599 nan 8.270 nan 0.000 0.452 129 Y N -1.649 118.596 120.300 -0.092 0.000 2.626 129 Y HA 0.221 4.771 4.550 0.001 0.000 0.248 129 Y C 0.705 176.598 175.900 -0.011 0.000 1.147 129 Y CA -0.235 57.830 58.100 -0.058 0.000 1.219 129 Y CB 1.150 39.548 38.460 -0.103 0.000 1.279 129 Y HN -0.158 nan 8.280 nan 0.000 0.541 130 S N 1.471 117.203 115.700 0.054 0.000 3.533 130 S HA -0.243 4.227 4.470 0.001 0.000 0.347 130 S C 0.012 174.667 174.600 0.093 0.000 1.101 130 S CA 0.677 58.909 58.200 0.052 0.000 1.009 130 S CB -1.244 62.006 63.200 0.084 0.000 0.916 130 S HN 0.599 nan 8.310 nan 0.000 0.496 131 D N 0.831 121.234 120.400 0.006 0.000 2.472 131 D HA 0.028 4.668 4.640 0.001 0.000 0.248 131 D C 1.282 177.574 176.300 -0.013 0.000 1.174 131 D CA 0.064 54.018 54.000 -0.077 0.000 0.883 131 D CB 0.312 41.058 40.800 -0.090 0.000 1.149 131 D HN 0.434 nan 8.370 nan 0.000 0.488 132 N N 2.920 121.631 118.700 0.018 0.000 2.300 132 N HA -0.072 4.668 4.740 0.001 0.000 0.179 132 N C 1.767 177.317 175.510 0.065 0.000 1.016 132 N CA 0.733 53.836 53.050 0.089 0.000 0.876 132 N CB -0.090 38.481 38.487 0.140 0.000 0.979 132 N HN 0.576 nan 8.380 nan 0.000 0.432 133 G N 0.763 109.559 108.800 -0.008 0.000 2.402 133 G HA2 -0.131 3.830 3.960 0.001 0.000 0.216 133 G HA3 -0.131 3.830 3.960 0.001 0.000 0.216 133 G C 1.666 176.514 174.900 -0.087 0.000 1.162 133 G CA 1.000 46.069 45.100 -0.052 0.000 0.777 133 G HN 0.398 nan 8.290 nan 0.000 0.539 134 A N 0.385 123.148 122.820 -0.095 0.000 1.902 134 A HA -0.028 4.292 4.320 0.001 0.000 0.217 134 A C 2.529 180.121 177.584 0.014 0.000 1.181 134 A CA 2.488 54.478 52.037 -0.078 0.000 0.623 134 A CB -1.013 17.944 19.000 -0.072 0.000 0.818 134 A HN 0.293 nan 8.150 nan 0.000 0.443 135 T N 0.691 115.275 114.554 0.050 0.000 2.652 135 T HA -0.143 4.207 4.350 0.001 0.000 0.267 135 T C 1.848 176.684 174.700 0.226 0.000 1.039 135 T CA 1.706 63.883 62.100 0.128 0.000 1.153 135 T CB -0.422 68.535 68.868 0.148 0.000 0.863 135 T HN 0.501 nan 8.240 nan 0.000 0.428 136 N N 0.825 119.676 118.700 0.251 0.000 2.270 136 N HA 0.116 4.856 4.740 0.001 0.000 0.181 136 N C 1.843 177.518 175.510 0.275 0.000 1.016 136 N CA 0.612 53.891 53.050 0.382 0.000 0.870 136 N CB -0.373 38.308 38.487 0.324 0.000 0.979 136 N HN 0.387 nan 8.380 nan 0.000 0.431 137 I N 0.545 121.181 120.570 0.110 0.000 2.252 137 I HA -0.187 3.983 4.170 0.001 0.000 0.245 137 I C 1.895 178.040 176.117 0.045 0.000 1.102 137 I CA 0.891 62.209 61.300 0.029 0.000 1.385 137 I CB -0.120 37.839 38.000 -0.068 0.000 1.064 137 I HN 0.061 nan 8.210 nan 0.000 0.414 138 I N 0.035 120.692 120.570 0.145 0.000 2.315 138 I HA -0.289 3.881 4.170 0.001 0.000 0.248 138 I C 2.587 178.825 176.117 0.201 0.000 1.117 138 I CA 1.369 62.829 61.300 0.266 0.000 1.404 138 I CB -0.148 38.017 38.000 0.276 0.000 1.071 138 I HN 0.239 nan 8.210 nan 0.000 0.419 139 M N 0.217 119.943 119.600 0.210 0.000 2.200 139 M HA -0.173 4.307 4.480 0.001 0.000 0.265 139 M C 1.842 178.288 176.300 0.244 0.000 1.066 139 M CA 1.434 56.837 55.300 0.171 0.000 1.127 139 M CB -0.388 32.240 32.600 0.047 0.000 1.379 139 M HN 0.263 nan 8.290 nan 0.000 0.420 140 E N 0.470 120.886 120.200 0.360 0.000 2.438 140 E HA -0.084 4.266 4.350 0.001 0.000 0.192 140 E C 0.981 177.587 176.600 0.009 0.000 1.110 140 E CA 0.007 56.583 56.400 0.293 0.000 0.893 140 E CB -0.739 29.049 29.700 0.145 0.000 0.990 140 E HN 0.428 nan 8.360 nan 0.000 0.490 141 F N 0.485 120.484 119.950 0.081 0.000 2.158 141 F HA -0.252 4.276 4.527 0.001 0.000 0.299 141 F C 1.517 177.343 175.800 0.043 0.000 1.060 141 F CA 0.657 58.690 58.000 0.055 0.000 1.284 141 F CB -0.252 38.773 39.000 0.043 0.000 1.035 141 F HN 0.210 nan 8.300 nan 0.000 0.496 142 L N -0.684 120.656 121.223 0.195 0.000 2.585 142 L HA 0.320 4.660 4.340 0.001 0.000 0.226 142 L C 1.597 178.515 176.870 0.081 0.000 1.113 142 L CA 0.702 55.611 54.840 0.115 0.000 0.876 142 L CB -0.536 41.573 42.059 0.084 0.000 1.072 142 L HN 0.255 nan 8.230 nan 0.000 0.468 143 G N -0.581 108.270 108.800 0.084 0.000 2.212 143 G HA2 0.053 4.013 3.960 0.001 0.000 0.255 143 G HA3 0.053 4.013 3.960 0.001 0.000 0.255 143 G C 0.849 175.776 174.900 0.045 0.000 1.062 143 G CA 0.251 45.397 45.100 0.076 0.000 0.815 143 G HN 0.819 nan 8.290 nan 0.000 0.497 144 G N -0.905 107.902 108.800 0.012 0.000 2.692 144 G HA2 -0.025 3.936 3.960 0.001 0.000 0.248 144 G HA3 -0.025 3.936 3.960 0.001 0.000 0.248 144 G C -0.676 174.006 174.900 -0.363 0.000 1.340 144 G CA 0.390 45.324 45.100 -0.277 0.000 0.896 144 G HN 0.680 nan 8.290 nan 0.000 0.570 145 P HA 0.003 nan 4.420 nan 0.000 0.216 145 P C 1.575 178.794 177.300 -0.135 0.000 1.150 145 P CA 1.822 64.690 63.100 -0.385 0.000 0.837 145 P CB 0.020 31.433 31.700 -0.478 0.000 0.786 146 E N -0.548 119.595 120.200 -0.094 0.000 2.051 146 E HA -0.130 4.221 4.350 0.001 0.000 0.192 146 E C 2.210 178.823 176.600 0.022 0.000 0.991 146 E CA 1.417 57.809 56.400 -0.013 0.000 0.799 146 E CB -0.914 28.789 29.700 0.004 0.000 0.748 146 E HN 0.130 nan 8.360 nan 0.000 0.449 147 G N 0.765 109.576 108.800 0.017 0.000 2.422 147 G HA2 -0.286 3.675 3.960 0.001 0.000 0.218 147 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 147 G C 1.469 176.419 174.900 0.083 0.000 1.146 147 G CA 0.998 46.129 45.100 0.051 0.000 0.769 147 G HN 0.238 nan 8.290 nan 0.000 0.547 148 M N 1.247 120.890 119.600 0.072 0.000 2.086 148 M HA -0.009 4.471 4.480 0.001 0.000 0.261 148 M C 2.484 178.882 176.300 0.163 0.000 1.067 148 M CA 2.029 57.411 55.300 0.137 0.000 1.116 148 M CB -0.876 31.823 32.600 0.165 0.000 1.348 148 M HN 0.108 nan 8.290 nan 0.000 0.407 149 T N 0.172 114.845 114.554 0.198 0.000 2.867 149 T HA -0.116 4.234 4.350 0.001 0.000 0.268 149 T C 1.807 176.558 174.700 0.085 0.000 1.057 149 T CA 1.446 63.687 62.100 0.234 0.000 1.136 149 T CB -0.174 68.817 68.868 0.203 0.000 0.874 149 T HN 0.437 nan 8.240 nan 0.000 0.466 150 K N 0.253 120.697 120.400 0.073 0.000 2.097 150 K HA 0.020 4.340 4.320 0.001 0.000 0.205 150 K C 1.906 178.519 176.600 0.021 0.000 1.050 150 K CA 0.925 57.236 56.287 0.040 0.000 0.938 150 K CB -0.268 32.265 32.500 0.054 0.000 0.718 150 K HN 0.291 nan 8.250 nan 0.000 0.442 151 F N 1.523 121.421 119.950 -0.087 0.000 2.134 151 F HA -0.212 4.315 4.527 0.001 0.000 0.299 151 F C 1.913 177.589 175.800 -0.206 0.000 1.097 151 F CA 1.343 59.269 58.000 -0.123 0.000 1.264 151 F CB -0.006 38.929 39.000 -0.109 0.000 1.001 151 F HN -0.071 nan 8.300 nan 0.000 0.479 152 M N 0.103 119.467 119.600 -0.393 0.000 2.175 152 M HA -0.102 4.378 4.480 0.001 0.000 0.264 152 M C 2.182 178.237 176.300 -0.409 0.000 1.063 152 M CA 1.263 56.208 55.300 -0.592 0.000 1.119 152 M CB -1.232 30.924 32.600 -0.740 0.000 1.377 152 M HN 0.095 nan 8.290 nan 0.000 0.415 153 R N 0.387 120.744 120.500 -0.238 0.000 2.096 153 R HA -0.076 4.265 4.340 0.001 0.000 0.235 153 R C 2.363 178.539 176.300 -0.206 0.000 1.127 153 R CA 1.779 57.780 56.100 -0.166 0.000 0.968 153 R CB -1.319 28.929 30.300 -0.087 0.000 0.861 153 R HN 0.571 nan 8.270 nan 0.000 0.440 154 S N 1.312 116.863 115.700 -0.248 0.000 2.419 154 S HA -0.111 4.359 4.470 0.001 0.000 0.235 154 S C 1.874 176.291 174.600 -0.305 0.000 1.019 154 S CA 1.252 59.306 58.200 -0.243 0.000 0.982 154 S CB -0.483 62.587 63.200 -0.217 0.000 0.789 154 S HN 0.534 nan 8.310 nan 0.000 0.490 155 I N -3.201 117.111 120.570 -0.430 0.000 3.875 155 I HA 0.591 4.761 4.170 0.001 0.000 0.329 155 I C 1.287 177.239 176.117 -0.276 0.000 1.295 155 I CA 0.106 61.175 61.300 -0.384 0.000 1.129 155 I CB -0.281 37.403 38.000 -0.526 0.000 1.008 155 I HN 0.366 nan 8.210 nan 0.000 0.413 156 G N 1.423 110.082 108.800 -0.234 0.000 2.144 156 G HA2 -0.247 3.713 3.960 0.001 0.000 0.218 156 G HA3 -0.247 3.713 3.960 0.001 0.000 0.218 156 G C -0.313 174.483 174.900 -0.175 0.000 0.988 156 G CA 0.145 45.140 45.100 -0.175 0.000 0.659 156 G HN 0.523 nan 8.290 nan 0.000 0.522 157 D N 0.524 120.796 120.400 -0.212 0.000 2.396 157 D HA 0.415 5.055 4.640 0.001 0.000 0.225 157 D C 0.921 177.156 176.300 -0.109 0.000 1.121 157 D CA -0.594 53.298 54.000 -0.180 0.000 0.853 157 D CB 0.300 40.945 40.800 -0.259 0.000 1.043 157 D HN 0.092 nan 8.370 nan 0.000 0.500 158 N N 2.750 121.402 118.700 -0.079 0.000 2.236 158 N HA -0.004 4.736 4.740 0.001 0.000 0.196 158 N C 0.791 176.286 175.510 -0.024 0.000 1.114 158 N CA 0.023 53.044 53.050 -0.049 0.000 0.859 158 N CB 0.797 39.250 38.487 -0.057 0.000 0.982 158 N HN 0.503 nan 8.380 nan 0.000 0.493 159 E N 0.200 120.391 120.200 -0.016 0.000 2.127 159 E HA 0.028 4.378 4.350 0.001 0.000 0.191 159 E C 0.399 177.022 176.600 0.038 0.000 0.964 159 E CA -0.245 56.149 56.400 -0.010 0.000 0.832 159 E CB -0.171 29.506 29.700 -0.037 0.000 0.790 159 E HN 0.229 nan 8.360 nan 0.000 0.465 160 F N 3.619 123.522 119.950 -0.079 0.000 2.623 160 F HA -0.081 4.447 4.527 0.001 0.000 0.383 160 F C 0.534 176.313 175.800 -0.035 0.000 1.077 160 F CA 0.276 58.251 58.000 -0.042 0.000 1.268 160 F CB 0.422 39.389 39.000 -0.055 0.000 1.053 160 F HN -0.132 nan 8.300 nan 0.000 0.571 161 R N 6.132 126.353 120.500 -0.467 0.000 2.515 161 R HA 0.632 4.973 4.340 0.001 0.000 0.278 161 R C -2.511 173.483 176.300 -0.511 0.000 1.107 161 R CA -1.150 54.782 56.100 -0.279 0.000 0.945 161 R CB 1.250 31.464 30.300 -0.145 0.000 1.219 161 R HN 0.655 nan 8.270 nan 0.000 0.434 162 L N 2.677 123.716 121.223 -0.307 0.000 2.349 162 L HA 0.469 4.810 4.340 0.001 0.000 0.278 162 L C -0.860 175.884 176.870 -0.210 0.000 0.996 162 L CA 0.088 54.732 54.840 -0.327 0.000 0.825 162 L CB 2.098 43.997 42.059 -0.267 0.000 1.243 162 L HN 0.829 nan 8.230 nan 0.000 0.412 163 D N 2.091 122.368 120.400 -0.205 0.000 2.455 163 D HA 0.231 4.871 4.640 0.001 0.000 0.228 163 D C 0.074 176.294 176.300 -0.134 0.000 1.070 163 D CA 0.233 54.152 54.000 -0.136 0.000 0.881 163 D CB 0.506 41.255 40.800 -0.086 0.000 1.087 163 D HN 0.360 nan 8.370 nan 0.000 0.498 164 R N -0.563 119.844 120.500 -0.155 0.000 2.902 164 R HA 0.546 4.887 4.340 0.001 0.000 0.258 164 R C -1.038 175.167 176.300 -0.158 0.000 1.071 164 R CA -0.895 55.169 56.100 -0.061 0.000 1.024 164 R CB 1.239 31.560 30.300 0.035 0.000 1.184 164 R HN -0.050 nan 8.270 nan 0.000 0.492 165 W N 0.385 121.674 121.300 -0.018 0.000 2.298 165 W HA 0.267 4.927 4.660 0.001 0.000 0.358 165 W C 0.426 176.979 176.519 0.056 0.000 1.241 165 W CA -0.380 56.976 57.345 0.018 0.000 1.385 165 W CB 0.470 29.953 29.460 0.039 0.000 1.225 165 W HN 0.147 nan 8.180 nan 0.000 0.654 166 E N 1.177 121.609 120.200 0.387 0.000 2.360 166 E HA 0.080 4.431 4.350 0.001 0.000 0.269 166 E C 0.123 176.886 176.600 0.272 0.000 1.022 166 E CA 0.043 56.632 56.400 0.315 0.000 0.887 166 E CB 0.983 30.887 29.700 0.342 0.000 0.990 166 E HN 0.321 nan 8.360 nan 0.000 0.426 167 L N 2.960 124.313 121.223 0.216 0.000 2.769 167 L HA 0.035 4.376 4.340 0.001 0.000 0.240 167 L C 1.656 178.626 176.870 0.166 0.000 1.163 167 L CA 0.100 55.063 54.840 0.205 0.000 0.962 167 L CB -0.129 42.055 42.059 0.209 0.000 1.258 167 L HN 0.336 nan 8.230 nan 0.000 0.513 168 E N 0.999 121.294 120.200 0.158 0.000 2.204 168 E HA -0.194 4.156 4.350 0.001 0.000 0.195 168 E C 1.946 178.607 176.600 0.102 0.000 0.990 168 E CA 1.158 57.632 56.400 0.123 0.000 0.821 168 E CB -0.417 29.360 29.700 0.128 0.000 0.750 168 E HN 0.557 nan 8.360 nan 0.000 0.477 169 L N -0.334 120.949 121.223 0.099 0.000 2.633 169 L HA 0.075 4.415 4.340 0.001 0.000 0.235 169 L C 1.223 178.140 176.870 0.078 0.000 1.163 169 L CA 1.129 55.999 54.840 0.049 0.000 0.859 169 L CB -0.541 41.505 42.059 -0.022 0.000 0.973 169 L HN -0.132 nan 8.230 nan 0.000 0.451 170 N N 0.216 118.985 118.700 0.114 0.000 2.336 170 N HA -0.037 4.704 4.740 0.001 0.000 0.189 170 N C 1.484 177.073 175.510 0.131 0.000 1.113 170 N CA 1.007 54.136 53.050 0.131 0.000 0.858 170 N CB 0.028 38.604 38.487 0.148 0.000 0.970 170 N HN 0.665 nan 8.380 nan 0.000 0.471 171 T N -0.849 113.771 114.554 0.110 0.000 2.822 171 T HA -0.122 4.228 4.350 0.001 0.000 0.270 171 T C 1.305 176.094 174.700 0.148 0.000 1.064 171 T CA 0.937 63.114 62.100 0.128 0.000 1.131 171 T CB -0.356 68.567 68.868 0.091 0.000 0.858 171 T HN 0.243 nan 8.240 nan 0.000 0.483 172 A N 0.871 123.737 122.820 0.077 0.000 2.596 172 A HA -0.141 4.180 4.320 0.001 0.000 0.300 172 A C 0.353 177.771 177.584 -0.277 0.000 1.495 172 A CA 0.652 52.693 52.037 0.006 0.000 0.769 172 A CB -2.593 16.484 19.000 0.128 0.000 1.047 172 A HN 0.771 nan 8.150 nan 0.000 0.436 173 I N 1.640 122.045 120.570 -0.275 0.000 2.471 173 I HA 0.203 4.374 4.170 0.001 0.000 0.286 173 I C -1.318 174.548 176.117 -0.419 0.000 1.079 173 I CA -1.769 59.251 61.300 -0.467 0.000 1.398 173 I CB 0.591 38.485 38.000 -0.175 0.000 1.403 173 I HN 0.263 nan 8.210 nan 0.000 0.530 174 P HA 0.013 nan 4.420 nan 0.000 0.265 174 P C 0.802 177.986 177.300 -0.193 0.000 1.193 174 P CA 0.550 63.466 63.100 -0.306 0.000 0.765 174 P CB 0.923 32.466 31.700 -0.261 0.000 0.823 175 G N 2.091 110.794 108.800 -0.161 0.000 2.253 175 G HA2 -0.231 3.730 3.960 0.001 0.000 0.251 175 G HA3 -0.231 3.730 3.960 0.001 0.000 0.251 175 G C 0.132 174.966 174.900 -0.110 0.000 0.998 175 G CA 0.281 45.308 45.100 -0.123 0.000 0.621 175 G HN 0.680 nan 8.290 nan 0.000 0.524 176 D N 0.538 120.867 120.400 -0.119 0.000 2.348 176 D HA 0.515 5.156 4.640 0.001 0.000 0.253 176 D C 1.298 177.541 176.300 -0.095 0.000 1.161 176 D CA -0.080 53.863 54.000 -0.095 0.000 0.876 176 D CB 0.781 41.527 40.800 -0.090 0.000 1.160 176 D HN 0.292 nan 8.370 nan 0.000 0.459 177 K N 1.994 122.344 120.400 -0.084 0.000 2.393 177 K HA 0.138 4.458 4.320 0.001 0.000 0.193 177 K C 0.461 177.006 176.600 -0.091 0.000 1.026 177 K CA -0.036 56.198 56.287 -0.088 0.000 1.064 177 K CB 0.378 32.830 32.500 -0.079 0.000 0.833 177 K HN 0.266 nan 8.250 nan 0.000 0.521 178 R N 2.073 122.524 120.500 -0.081 0.000 2.537 178 R HA -0.025 4.315 4.340 0.001 0.000 0.280 178 R C -0.502 175.733 176.300 -0.109 0.000 1.058 178 R CA 0.345 56.391 56.100 -0.089 0.000 1.057 178 R CB 0.192 30.453 30.300 -0.065 0.000 0.973 178 R HN 0.237 nan 8.270 nan 0.000 0.438 179 D N 0.707 121.009 120.400 -0.164 0.000 2.699 179 D HA -0.156 4.484 4.640 0.001 0.000 0.239 179 D C -0.294 175.906 176.300 -0.166 0.000 1.136 179 D CA 1.597 55.471 54.000 -0.210 0.000 0.668 179 D CB -0.982 39.729 40.800 -0.148 0.000 1.060 179 D HN 0.752 nan 8.370 nan 0.000 0.429 180 T N -3.958 110.478 114.554 -0.198 0.000 2.887 180 T HA 0.755 5.105 4.350 0.001 0.000 0.292 180 T C -0.218 174.374 174.700 -0.180 0.000 1.087 180 T CA -0.489 61.537 62.100 -0.123 0.000 1.009 180 T CB 3.312 72.129 68.868 -0.084 0.000 1.203 180 T HN 0.096 nan 8.240 nan 0.000 0.518 181 S N -0.622 115.018 115.700 -0.100 0.000 2.757 181 S HA 0.810 5.281 4.470 0.001 0.000 0.285 181 S C -1.193 173.356 174.600 -0.084 0.000 1.196 181 S CA -0.217 57.931 58.200 -0.086 0.000 0.856 181 S CB 1.197 64.388 63.200 -0.014 0.000 1.212 181 S HN 1.463 nan 8.310 nan 0.000 0.516 182 T N -0.177 114.320 114.554 -0.095 0.000 2.908 182 T HA 0.639 4.989 4.350 0.001 0.000 0.290 182 T C -2.486 172.115 174.700 -0.164 0.000 1.034 182 T CA -1.802 60.261 62.100 -0.061 0.000 1.010 182 T CB 1.312 70.152 68.868 -0.045 0.000 1.068 182 T HN 0.264 nan 8.240 nan 0.000 0.481 183 P HA -0.084 nan 4.420 nan 0.000 0.216 183 P C 1.436 178.717 177.300 -0.031 0.000 1.150 183 P CA 1.024 64.086 63.100 -0.064 0.000 0.837 183 P CB 0.160 31.904 31.700 0.073 0.000 0.786 184 K N -0.198 120.087 120.400 -0.191 0.000 2.057 184 K HA -0.087 4.234 4.320 0.001 0.000 0.206 184 K C 1.994 178.363 176.600 -0.385 0.000 1.050 184 K CA 1.390 57.314 56.287 -0.605 0.000 0.935 184 K CB -0.624 31.414 32.500 -0.769 0.000 0.715 184 K HN -0.056 nan 8.250 nan 0.000 0.439 185 A N 0.955 123.638 122.820 -0.229 0.000 1.883 185 A HA -0.117 4.203 4.320 0.001 0.000 0.217 185 A C 2.263 179.783 177.584 -0.106 0.000 1.186 185 A CA 1.766 53.709 52.037 -0.157 0.000 0.624 185 A CB -0.770 18.173 19.000 -0.094 0.000 0.822 185 A HN 0.181 nan 8.150 nan 0.000 0.444 186 V N -0.145 119.752 119.914 -0.028 0.000 2.343 186 V HA -0.256 3.864 4.120 0.001 0.000 0.247 186 V C 3.058 179.197 176.094 0.075 0.000 1.051 186 V CA 1.993 64.360 62.300 0.113 0.000 1.036 186 V CB -1.264 30.680 31.823 0.203 0.000 0.654 186 V HN 0.631 nan 8.190 nan 0.000 0.451 187 A N 0.279 123.137 122.820 0.064 0.000 1.902 187 A HA -0.226 4.094 4.320 0.001 0.000 0.217 187 A C 2.098 179.712 177.584 0.051 0.000 1.181 187 A CA 2.037 54.145 52.037 0.119 0.000 0.623 187 A CB -0.640 18.527 19.000 0.278 0.000 0.818 187 A HN 0.586 nan 8.150 nan 0.000 0.443 188 N N 0.240 118.913 118.700 -0.046 0.000 2.142 188 N HA -0.085 4.656 4.740 0.001 0.000 0.186 188 N C 1.976 177.434 175.510 -0.087 0.000 1.023 188 N CA 1.607 54.616 53.050 -0.069 0.000 0.852 188 N CB -0.451 37.954 38.487 -0.136 0.000 0.998 188 N HN 0.431 nan 8.380 nan 0.000 0.424 189 S N 1.171 116.781 115.700 -0.151 0.000 2.382 189 S HA -0.072 4.398 4.470 0.001 0.000 0.228 189 S C 1.911 176.451 174.600 -0.100 0.000 1.027 189 S CA 0.439 58.484 58.200 -0.259 0.000 0.991 189 S CB -0.212 62.636 63.200 -0.587 0.000 0.823 189 S HN 0.221 nan 8.310 nan 0.000 0.469 190 L N 2.577 123.836 121.223 0.060 0.000 2.141 190 L HA 0.020 4.360 4.340 0.001 0.000 0.209 190 L C 1.821 178.775 176.870 0.140 0.000 1.094 190 L CA 1.577 56.540 54.840 0.206 0.000 0.763 190 L CB -0.777 41.349 42.059 0.111 0.000 0.908 190 L HN 0.308 nan 8.230 nan 0.000 0.437 191 N N -0.547 118.193 118.700 0.067 0.000 2.106 191 N HA -0.218 4.522 4.740 0.001 0.000 0.188 191 N C 1.747 177.284 175.510 0.044 0.000 1.029 191 N CA 1.335 54.414 53.050 0.049 0.000 0.848 191 N CB 0.048 38.555 38.487 0.033 0.000 1.007 191 N HN 0.430 nan 8.380 nan 0.000 0.423 192 K N 0.562 120.965 120.400 0.005 0.000 2.057 192 K HA -0.100 4.220 4.320 0.001 0.000 0.207 192 K C 2.212 178.820 176.600 0.014 0.000 1.049 192 K CA 1.007 57.282 56.287 -0.018 0.000 0.931 192 K CB -0.140 32.309 32.500 -0.086 0.000 0.714 192 K HN 0.238 nan 8.250 nan 0.000 0.440 193 L N 0.211 121.462 121.223 0.047 0.000 2.072 193 L HA -0.084 4.257 4.340 0.001 0.000 0.205 193 L C 2.522 179.534 176.870 0.236 0.000 1.079 193 L CA 1.017 55.911 54.840 0.090 0.000 0.752 193 L CB -0.360 41.759 42.059 0.099 0.000 0.906 193 L HN 0.177 nan 8.230 nan 0.000 0.436 194 A N -0.763 122.262 122.820 0.342 0.000 1.984 194 A HA 0.134 4.454 4.320 0.001 0.000 0.214 194 A C 1.968 179.707 177.584 0.259 0.000 1.173 194 A CA 0.808 53.082 52.037 0.394 0.000 0.673 194 A CB -0.027 19.165 19.000 0.319 0.000 0.830 194 A HN 0.374 nan 8.150 nan 0.000 0.453 195 L N -2.035 119.288 121.223 0.167 0.000 2.840 195 L HA 0.286 4.626 4.340 0.001 0.000 0.249 195 L C 1.664 178.585 176.870 0.085 0.000 1.119 195 L CA 0.095 55.014 54.840 0.130 0.000 0.930 195 L CB 0.007 42.118 42.059 0.087 0.000 1.295 195 L HN 0.360 nan 8.230 nan 0.000 0.534 196 G N -0.356 108.483 108.800 0.065 0.000 2.485 196 G HA2 -0.003 3.957 3.960 0.001 0.000 0.260 196 G HA3 -0.003 3.957 3.960 0.001 0.000 0.260 196 G C 0.252 175.167 174.900 0.025 0.000 1.459 196 G CA -0.246 44.873 45.100 0.031 0.000 1.060 196 G HN 0.133 nan 8.290 nan 0.000 0.546 197 N N -1.497 117.205 118.700 0.003 0.000 2.236 197 N HA 0.049 4.790 4.740 0.001 0.000 0.196 197 N C 2.202 177.705 175.510 -0.013 0.000 1.114 197 N CA -0.271 52.778 53.050 -0.003 0.000 0.859 197 N CB 0.520 39.001 38.487 -0.010 0.000 0.982 197 N HN 0.157 nan 8.380 nan 0.000 0.493 198 V N 1.451 121.352 119.914 -0.022 0.000 2.332 198 V HA -0.153 3.968 4.120 0.001 0.000 0.248 198 V C 1.011 177.098 176.094 -0.012 0.000 1.055 198 V CA 1.330 63.611 62.300 -0.033 0.000 1.038 198 V CB -0.189 31.599 31.823 -0.060 0.000 0.651 198 V HN 0.237 nan 8.190 nan 0.000 0.450 199 L N 0.719 121.938 121.223 -0.007 0.000 2.325 199 L HA 0.399 4.740 4.340 0.001 0.000 0.278 199 L C 0.082 176.949 176.870 -0.005 0.000 1.023 199 L CA -0.714 54.120 54.840 -0.011 0.000 0.811 199 L CB 1.431 43.473 42.059 -0.027 0.000 1.249 199 L HN 0.335 nan 8.230 nan 0.000 0.431 200 N N 1.342 120.035 118.700 -0.012 0.000 2.399 200 N HA 0.181 4.922 4.740 0.001 0.000 0.250 200 N C 0.873 176.377 175.510 -0.010 0.000 1.272 200 N CA 0.153 53.197 53.050 -0.010 0.000 0.928 200 N CB 0.854 39.332 38.487 -0.015 0.000 1.158 200 N HN 0.683 nan 8.380 nan 0.000 0.463 201 A N 0.739 123.555 122.820 -0.007 0.000 1.940 201 A HA -0.329 3.991 4.320 0.001 0.000 0.221 201 A C 2.068 179.640 177.584 -0.021 0.000 1.190 201 A CA 2.139 54.172 52.037 -0.007 0.000 0.647 201 A CB -1.008 17.987 19.000 -0.008 0.000 0.821 201 A HN 0.880 nan 8.150 nan 0.000 0.457 202 K N -0.753 119.630 120.400 -0.030 0.000 2.001 202 K HA -0.062 4.258 4.320 0.001 0.000 0.208 202 K C 1.809 178.368 176.600 -0.068 0.000 1.048 202 K CA 1.616 57.876 56.287 -0.045 0.000 0.932 202 K CB -0.301 32.174 32.500 -0.041 0.000 0.715 202 K HN 0.204 nan 8.250 nan 0.000 0.437 203 V N 1.794 121.667 119.914 -0.068 0.000 2.515 203 V HA -0.187 3.934 4.120 0.001 0.000 0.250 203 V C 2.377 178.417 176.094 -0.089 0.000 1.058 203 V CA 1.805 64.043 62.300 -0.103 0.000 1.064 203 V CB -0.366 31.405 31.823 -0.087 0.000 0.675 203 V HN 0.416 nan 8.190 nan 0.000 0.461 204 K N 0.437 120.820 120.400 -0.027 0.000 2.097 204 K HA -0.121 4.199 4.320 0.001 0.000 0.205 204 K C 2.134 178.760 176.600 0.044 0.000 1.050 204 K CA 1.415 57.731 56.287 0.049 0.000 0.938 204 K CB -0.283 32.255 32.500 0.063 0.000 0.718 204 K HN 0.416 nan 8.250 nan 0.000 0.442 205 A N 1.267 124.071 122.820 -0.027 0.000 1.902 205 A HA -0.112 4.209 4.320 0.001 0.000 0.217 205 A C 2.059 179.567 177.584 -0.127 0.000 1.181 205 A CA 1.384 53.383 52.037 -0.063 0.000 0.623 205 A CB -0.539 18.417 19.000 -0.074 0.000 0.818 205 A HN 0.341 nan 8.150 nan 0.000 0.443 206 I N -2.004 118.441 120.570 -0.209 0.000 2.179 206 I HA -0.270 3.901 4.170 0.001 0.000 0.242 206 I C 2.484 178.233 176.117 -0.612 0.000 1.088 206 I CA 1.809 62.843 61.300 -0.444 0.000 1.357 206 I CB -0.484 37.178 38.000 -0.563 0.000 1.051 206 I HN 0.506 nan 8.210 nan 0.000 0.409 207 Y N 1.893 121.877 120.300 -0.527 0.000 2.165 207 Y HA -0.311 4.239 4.550 0.001 0.000 0.286 207 Y C 2.641 178.535 175.900 -0.010 0.000 1.155 207 Y CA 1.682 59.617 58.100 -0.275 0.000 1.164 207 Y CB -0.545 37.867 38.460 -0.081 0.000 0.978 207 Y HN 0.213 nan 8.280 nan 0.000 0.513 208 Q N -0.380 119.398 119.800 -0.037 0.000 2.084 208 Q HA -0.216 4.124 4.340 0.001 0.000 0.202 208 Q C 1.936 177.923 176.000 -0.022 0.000 0.978 208 Q CA 1.519 57.324 55.803 0.003 0.000 0.844 208 Q CB -0.261 28.510 28.738 0.056 0.000 0.898 208 Q HN 0.498 nan 8.270 nan 0.000 0.426 209 N N -0.315 118.349 118.700 -0.060 0.000 2.244 209 N HA -0.145 4.595 4.740 0.001 0.000 0.183 209 N C 1.277 176.887 175.510 0.166 0.000 1.016 209 N CA 0.886 53.940 53.050 0.007 0.000 0.866 209 N CB -0.160 38.319 38.487 -0.012 0.000 0.980 209 N HN 0.349 nan 8.380 nan 0.000 0.430 210 W N 1.608 122.883 121.300 -0.042 0.000 2.379 210 W HA 0.101 4.761 4.660 0.001 0.000 0.307 210 W C 2.182 178.644 176.519 -0.095 0.000 1.200 210 W CA 0.107 57.424 57.345 -0.046 0.000 1.297 210 W CB -1.094 28.364 29.460 -0.005 0.000 1.140 210 W HN 0.043 nan 8.180 nan 0.000 0.507 211 L N 0.304 121.576 121.223 0.081 0.000 2.017 211 L HA -0.228 4.113 4.340 0.001 0.000 0.208 211 L C 2.449 179.347 176.870 0.046 0.000 1.073 211 L CA 1.459 56.295 54.840 -0.007 0.000 0.745 211 L CB -0.803 41.207 42.059 -0.081 0.000 0.894 211 L HN -0.100 nan 8.230 nan 0.000 0.432 212 K N -0.179 120.275 120.400 0.090 0.000 2.209 212 K HA -0.092 4.228 4.320 0.001 0.000 0.204 212 K C 1.772 178.398 176.600 0.042 0.000 1.048 212 K CA 1.254 57.596 56.287 0.091 0.000 0.940 212 K CB -0.347 32.191 32.500 0.063 0.000 0.729 212 K HN 0.397 nan 8.250 nan 0.000 0.451 213 G N 1.445 110.268 108.800 0.039 0.000 3.088 213 G HA2 -0.107 3.853 3.960 0.001 0.000 0.212 213 G HA3 -0.107 3.853 3.960 0.001 0.000 0.212 213 G C 0.236 175.085 174.900 -0.084 0.000 1.173 213 G CA -0.402 44.698 45.100 -0.000 0.000 0.779 213 G HN 0.188 nan 8.290 nan 0.000 0.540 214 N N 0.959 119.605 118.700 -0.090 0.000 2.412 214 N HA 0.049 4.789 4.740 0.001 0.000 0.254 214 N C 1.608 177.000 175.510 -0.197 0.000 1.232 214 N CA 1.023 53.972 53.050 -0.169 0.000 0.880 214 N CB 0.985 39.388 38.487 -0.141 0.000 1.076 214 N HN 0.049 nan 8.380 nan 0.000 0.458 215 T N -1.949 112.421 114.554 -0.307 0.000 3.054 215 T HA 0.026 4.376 4.350 0.001 0.000 0.255 215 T C 1.168 175.763 174.700 -0.174 0.000 1.035 215 T CA 0.579 62.523 62.100 -0.260 0.000 0.941 215 T CB -0.410 68.212 68.868 -0.410 0.000 1.026 215 T HN 0.546 nan 8.240 nan 0.000 0.533 216 T N -2.148 112.304 114.554 -0.170 0.000 3.054 216 T HA 0.396 4.746 4.350 0.001 0.000 0.255 216 T C 1.533 176.163 174.700 -0.116 0.000 1.035 216 T CA 0.211 62.238 62.100 -0.121 0.000 0.941 216 T CB 0.118 68.913 68.868 -0.121 0.000 1.026 216 T HN 0.358 nan 8.240 nan 0.000 0.533 217 G N 0.557 109.287 108.800 -0.116 0.000 3.805 217 G HA2 0.251 4.211 3.960 0.001 0.000 0.290 217 G HA3 0.251 4.211 3.960 0.001 0.000 0.290 217 G C 0.408 175.263 174.900 -0.075 0.000 1.077 217 G CA -0.342 44.693 45.100 -0.108 0.000 0.852 217 G HN 0.259 nan 8.290 nan 0.000 0.531 218 D N 1.342 121.706 120.400 -0.059 0.000 2.218 218 D HA -0.045 4.596 4.640 0.001 0.000 0.204 218 D C 2.374 178.651 176.300 -0.038 0.000 0.976 218 D CA 1.163 55.139 54.000 -0.041 0.000 0.853 218 D CB 0.215 40.996 40.800 -0.031 0.000 0.939 218 D HN 0.365 nan 8.370 nan 0.000 0.481 219 A N -0.335 122.461 122.820 -0.040 0.000 2.345 219 A HA 0.172 4.492 4.320 0.001 0.000 0.225 219 A C 1.499 179.057 177.584 -0.043 0.000 1.243 219 A CA -0.049 51.968 52.037 -0.033 0.000 0.875 219 A CB 0.281 19.272 19.000 -0.015 0.000 0.929 219 A HN 0.023 nan 8.150 nan 0.000 0.502 220 R N -0.975 119.490 120.500 -0.059 0.000 2.188 220 R HA 0.456 4.797 4.340 0.001 0.000 0.118 220 R C 1.223 177.489 176.300 -0.056 0.000 1.695 220 R CA -0.256 55.803 56.100 -0.068 0.000 1.482 220 R CB -0.397 29.843 30.300 -0.099 0.000 1.232 220 R HN 0.210 nan 8.270 nan 0.000 0.459 221 I N 1.689 122.227 120.570 -0.054 0.000 2.264 221 I HA -0.260 3.910 4.170 0.001 0.000 0.248 221 I C 2.378 178.486 176.117 -0.015 0.000 1.111 221 I CA 1.442 62.726 61.300 -0.027 0.000 1.382 221 I CB -0.291 37.703 38.000 -0.010 0.000 1.060 221 I HN 0.272 nan 8.210 nan 0.000 0.418 222 R N 0.639 121.127 120.500 -0.019 0.000 2.193 222 R HA -0.074 4.266 4.340 0.001 0.000 0.229 222 R C 2.204 178.488 176.300 -0.027 0.000 1.110 222 R CA 1.203 57.299 56.100 -0.006 0.000 0.988 222 R CB -0.294 30.001 30.300 -0.008 0.000 0.871 222 R HN 0.355 nan 8.270 nan 0.000 0.458 223 A N 0.600 123.396 122.820 -0.041 0.000 2.169 223 A HA -0.039 4.281 4.320 0.001 0.000 0.212 223 A C 1.897 179.438 177.584 -0.071 0.000 1.153 223 A CA 0.956 52.962 52.037 -0.053 0.000 0.756 223 A CB -0.002 18.970 19.000 -0.048 0.000 0.813 223 A HN 0.331 nan 8.150 nan 0.000 0.471 224 S N -0.729 114.929 115.700 -0.069 0.000 2.575 224 S HA 0.299 4.770 4.470 0.001 0.000 0.215 224 S C 0.477 174.995 174.600 -0.137 0.000 0.966 224 S CA 0.321 58.468 58.200 -0.088 0.000 0.911 224 S CB -0.845 62.318 63.200 -0.061 0.000 0.780 224 S HN 0.874 nan 8.310 nan 0.000 0.514 225 V N -2.146 117.676 119.914 -0.154 0.000 2.960 225 V HA 0.739 4.860 4.120 0.001 0.000 0.315 225 V C -3.195 172.657 176.094 -0.403 0.000 1.087 225 V CA -2.887 59.222 62.300 -0.318 0.000 0.982 225 V CB 0.604 32.366 31.823 -0.103 0.000 1.039 225 V HN -0.090 nan 8.190 nan 0.000 0.437 226 P HA 0.292 nan 4.420 nan 0.000 0.269 226 P C 0.780 177.892 177.300 -0.313 0.000 1.209 226 P CA 0.430 63.192 63.100 -0.563 0.000 0.776 226 P CB 0.974 32.161 31.700 -0.855 0.000 0.876 227 A N 3.075 125.804 122.820 -0.152 0.000 2.076 227 A HA -0.198 4.122 4.320 0.001 0.000 0.220 227 A C 1.587 179.193 177.584 0.036 0.000 1.160 227 A CA 1.827 53.838 52.037 -0.043 0.000 0.653 227 A CB -0.947 18.034 19.000 -0.032 0.000 0.801 227 A HN 0.700 nan 8.150 nan 0.000 0.455 228 D N -1.979 118.459 120.400 0.063 0.000 2.317 228 D HA -0.091 4.550 4.640 0.001 0.000 0.211 228 D C -0.061 176.472 176.300 0.387 0.000 0.966 228 D CA 0.022 54.138 54.000 0.193 0.000 0.876 228 D CB -0.274 40.646 40.800 0.200 0.000 0.927 228 D HN 0.481 nan 8.370 nan 0.000 0.519 229 W N 1.477 122.803 121.300 0.043 0.000 2.261 229 W HA 0.384 5.044 4.660 0.000 0.000 0.323 229 W C 0.147 176.724 176.519 0.096 0.000 1.243 229 W CA -1.250 56.139 57.345 0.073 0.000 1.210 229 W CB 0.658 30.152 29.460 0.057 0.000 1.149 229 W HN -0.354 nan 8.180 nan 0.000 0.562 230 V N 4.112 124.243 119.914 0.363 0.000 2.481 230 V HA 0.485 4.605 4.120 0.001 0.000 0.286 230 V C -0.078 176.263 176.094 0.411 0.000 1.042 230 V CA -0.887 61.606 62.300 0.323 0.000 0.928 230 V CB 1.186 33.163 31.823 0.257 0.000 0.986 230 V HN 0.261 nan 8.190 nan 0.000 0.462 231 V N 3.068 123.169 119.914 0.312 0.000 2.735 231 V HA 0.872 4.992 4.120 0.001 0.000 0.310 231 V C 0.357 176.599 176.094 0.246 0.000 1.061 231 V CA -0.446 62.003 62.300 0.248 0.000 0.913 231 V CB 2.104 34.013 31.823 0.144 0.000 1.005 231 V HN 0.971 nan 8.190 nan 0.000 0.428 232 G N 2.537 111.465 108.800 0.213 0.000 2.609 232 G HA2 0.753 4.714 3.960 0.001 0.000 0.308 232 G HA3 0.753 4.714 3.960 0.001 0.000 0.308 232 G C -1.556 173.379 174.900 0.059 0.000 1.369 232 G CA -0.296 44.910 45.100 0.177 0.000 0.958 232 G HN 0.784 nan 8.290 nan 0.000 0.499 233 D N 0.270 120.665 120.400 -0.008 0.000 2.643 233 D HA 0.608 5.249 4.640 0.001 0.000 0.283 233 D C -1.397 174.770 176.300 -0.222 0.000 1.242 233 D CA -0.895 53.051 54.000 -0.091 0.000 0.863 233 D CB 2.487 43.227 40.800 -0.101 0.000 1.382 233 D HN 0.308 nan 8.370 nan 0.000 0.444 234 K N 0.552 120.660 120.400 -0.487 0.000 2.601 234 K HA 0.396 4.717 4.320 0.001 0.000 0.249 234 K C -0.918 175.286 176.600 -0.661 0.000 0.966 234 K CA -0.295 55.638 56.287 -0.591 0.000 0.827 234 K CB 1.352 33.421 32.500 -0.720 0.000 1.178 234 K HN 0.607 nan 8.250 nan 0.000 0.437 235 T N -0.110 114.203 114.554 -0.402 0.000 2.847 235 T HA 0.825 5.175 4.350 0.001 0.000 0.279 235 T C 0.349 174.881 174.700 -0.281 0.000 0.984 235 T CA -0.683 61.215 62.100 -0.337 0.000 0.988 235 T CB 1.583 70.301 68.868 -0.249 0.000 1.040 235 T HN 0.570 nan 8.240 nan 0.000 0.528 236 G N -0.306 108.347 108.800 -0.245 0.000 2.740 236 G HA2 0.534 4.495 3.960 0.001 0.000 0.296 236 G HA3 0.534 4.495 3.960 0.001 0.000 0.296 236 G C -1.205 173.609 174.900 -0.143 0.000 1.439 236 G CA -0.843 44.173 45.100 -0.141 0.000 1.066 236 G HN 0.744 nan 8.290 nan 0.000 0.527 237 S N 1.051 116.702 115.700 -0.081 0.000 2.721 237 S HA 0.197 4.668 4.470 0.001 0.000 0.264 237 S C 0.663 175.298 174.600 0.058 0.000 1.161 237 S CA -0.521 57.637 58.200 -0.069 0.000 1.113 237 S CB 0.908 64.019 63.200 -0.149 0.000 1.079 237 S HN 0.706 nan 8.310 nan 0.000 0.479 238 c N 1.409 120.075 118.600 0.110 0.000 2.419 238 c HA 0.155 4.725 4.570 0.001 0.000 0.281 238 c C 2.132 176.313 174.090 0.151 0.000 1.336 238 c CA 1.061 57.477 56.329 0.144 0.000 1.770 238 c CB -1.426 41.184 42.510 0.168 0.000 1.929 238 c HN 1.220 nan 8.230 nan 0.000 0.509 239 G N -0.228 108.674 108.800 0.170 0.000 2.143 239 G HA2 0.105 4.065 3.960 0.001 0.000 0.248 239 G HA3 0.105 4.065 3.960 0.001 0.000 0.248 239 G C -0.118 174.845 174.900 0.105 0.000 0.991 239 G CA 0.376 45.561 45.100 0.141 0.000 0.689 239 G HN 1.302 nan 8.290 nan 0.000 0.522 240 A N -1.530 121.376 122.820 0.142 0.000 2.547 240 A HA 0.750 5.070 4.320 0.001 0.000 0.297 240 A C 0.248 177.977 177.584 0.240 0.000 1.056 240 A CA 0.220 52.330 52.037 0.121 0.000 0.688 240 A CB 0.538 19.664 19.000 0.211 0.000 1.282 240 A HN 1.487 nan 8.150 nan 0.000 0.400 241 Y N 0.340 120.662 120.300 0.036 0.000 3.825 241 Y HA -0.232 4.318 4.550 0.001 0.000 0.221 241 Y C 1.667 177.591 175.900 0.038 0.000 1.195 241 Y CA 1.691 59.806 58.100 0.025 0.000 1.699 241 Y CB -1.498 36.980 38.460 0.031 0.000 1.531 241 Y HN 2.450 nan 8.280 nan 0.000 0.640 242 G N 0.077 108.955 108.800 0.129 0.000 2.361 242 G HA2 -0.327 3.634 3.960 0.001 0.000 0.294 242 G HA3 -0.327 3.634 3.960 0.001 0.000 0.294 242 G C 0.177 175.217 174.900 0.233 0.000 1.004 242 G CA 0.713 45.902 45.100 0.149 0.000 0.870 242 G HN 0.551 nan 8.290 nan 0.000 0.510 243 T N 0.711 115.412 114.554 0.245 0.000 2.723 243 T HA 0.648 4.998 4.350 0.001 0.000 0.297 243 T C 0.512 175.316 174.700 0.173 0.000 0.925 243 T CA 0.663 62.903 62.100 0.234 0.000 1.030 243 T CB 1.395 70.403 68.868 0.235 0.000 0.905 243 T HN 1.364 nan 8.240 nan 0.000 0.502 244 A N 4.403 127.292 122.820 0.115 0.000 2.569 244 A HA 0.921 5.241 4.320 0.001 0.000 0.290 244 A C -0.696 176.808 177.584 -0.133 0.000 1.136 244 A CA -1.113 50.886 52.037 -0.063 0.000 0.710 244 A CB 1.684 20.557 19.000 -0.211 0.000 1.303 244 A HN 0.860 nan 8.150 nan 0.000 0.413 245 N N -0.261 118.270 118.700 -0.282 0.000 3.179 245 N HA 0.681 5.421 4.740 0.001 0.000 0.250 245 N C -1.841 173.408 175.510 -0.434 0.000 1.507 245 N CA -0.468 52.287 53.050 -0.491 0.000 0.883 245 N CB 1.407 39.239 38.487 -1.092 0.000 1.435 245 N HN 0.584 nan 8.380 nan 0.000 0.532 246 D N -2.201 117.933 120.400 -0.444 0.000 2.734 246 D HA 0.375 5.015 4.640 0.001 0.000 0.224 246 D C -2.003 174.219 176.300 -0.130 0.000 1.222 246 D CA -0.406 53.403 54.000 -0.319 0.000 0.761 246 D CB 1.010 41.680 40.800 -0.217 0.000 1.569 246 D HN 0.592 nan 8.370 nan 0.000 0.477 247 Y N 0.373 120.640 120.300 -0.055 0.000 2.492 247 Y HA 0.942 5.493 4.550 0.001 0.000 0.346 247 Y C -1.074 174.829 175.900 0.006 0.000 0.997 247 Y CA -1.171 56.953 58.100 0.040 0.000 1.025 247 Y CB 1.644 40.193 38.460 0.148 0.000 1.263 247 Y HN 0.514 nan 8.280 nan 0.000 0.454 248 A N 1.866 124.833 122.820 0.244 0.000 2.606 248 A HA 0.774 5.094 4.320 0.001 0.000 0.293 248 A C -1.998 175.604 177.584 0.030 0.000 1.082 248 A CA -0.929 51.180 52.037 0.119 0.000 0.685 248 A CB 1.656 20.680 19.000 0.040 0.000 1.284 248 A HN 0.716 nan 8.150 nan 0.000 0.408 249 V N 1.581 121.436 119.914 -0.100 0.000 2.384 249 V HA 0.476 4.596 4.120 0.001 0.000 0.287 249 V C -0.538 175.258 176.094 -0.497 0.000 1.020 249 V CA -0.084 61.980 62.300 -0.393 0.000 0.850 249 V CB 0.979 32.422 31.823 -0.632 0.000 0.987 249 V HN 0.626 nan 8.190 nan 0.000 0.436 250 I N 4.058 124.359 120.570 -0.449 0.000 2.378 250 I HA 0.368 4.538 4.170 0.001 0.000 0.291 250 I C -0.606 175.284 176.117 -0.378 0.000 0.992 250 I CA -0.288 60.874 61.300 -0.229 0.000 1.154 250 I CB 1.687 39.682 38.000 -0.010 0.000 1.315 250 I HN 0.547 nan 8.210 nan 0.000 0.448 251 W N 7.614 128.879 121.300 -0.058 0.000 2.289 251 W HA 0.335 4.995 4.660 0.001 0.000 0.342 251 W C -2.424 173.906 176.519 -0.315 0.000 0.958 251 W CA -1.743 55.516 57.345 -0.143 0.000 1.492 251 W CB 0.675 30.090 29.460 -0.075 0.000 1.336 251 W HN 0.205 nan 8.180 nan 0.000 0.371 255 N N 1.718 120.383 118.700 -0.059 0.000 2.780 255 N HA -0.228 4.513 4.740 0.001 0.000 0.248 255 N C -0.812 174.655 175.510 -0.071 0.000 1.102 255 N CA 1.038 54.065 53.050 -0.039 0.000 0.697 255 N CB -0.505 37.980 38.487 -0.004 0.000 1.028 255 N HN 0.633 nan 8.380 nan 0.000 0.554 256 R N -0.437 119.996 120.500 -0.111 0.000 2.728 256 R HA 0.695 5.035 4.340 0.001 0.000 0.274 256 R C -1.477 174.760 176.300 -0.105 0.000 1.030 256 R CA -0.125 55.900 56.100 -0.126 0.000 0.876 256 R CB 1.084 31.257 30.300 -0.212 0.000 1.259 256 R HN 0.089 nan 8.270 nan 0.000 0.468 257 A N 2.232 124.997 122.820 -0.091 0.000 2.351 257 A HA 0.518 4.838 4.320 0.001 0.000 0.257 257 A C -2.334 175.174 177.584 -0.127 0.000 1.087 257 A CA -1.316 50.683 52.037 -0.064 0.000 0.798 257 A CB 0.093 19.065 19.000 -0.047 0.000 1.033 257 A HN 0.394 nan 8.150 nan 0.000 0.488 258 P HA 0.230 nan 4.420 nan 0.000 0.267 258 P C -0.904 176.246 177.300 -0.250 0.000 1.200 258 P CA 0.440 63.345 63.100 -0.325 0.000 0.772 258 P CB 0.329 31.771 31.700 -0.431 0.000 0.855 259 L N 2.857 123.914 121.223 -0.276 0.000 2.333 259 L HA 0.562 4.903 4.340 0.001 0.000 0.269 259 L C -0.186 176.596 176.870 -0.146 0.000 1.010 259 L CA -0.959 53.788 54.840 -0.155 0.000 0.818 259 L CB 1.545 43.543 42.059 -0.101 0.000 1.306 259 L HN 0.166 nan 8.230 nan 0.000 0.430 260 I N 2.764 123.302 120.570 -0.054 0.000 2.389 260 I HA 0.442 4.612 4.170 0.001 0.000 0.288 260 I C -0.415 175.744 176.117 0.070 0.000 0.999 260 I CA -0.521 60.779 61.300 0.001 0.000 1.129 260 I CB 1.975 40.004 38.000 0.048 0.000 1.288 260 I HN 0.192 nan 8.210 nan 0.000 0.444 261 V N 4.725 124.697 119.914 0.095 0.000 2.540 261 V HA 0.458 4.578 4.120 0.001 0.000 0.302 261 V C -0.012 176.203 176.094 0.201 0.000 1.035 261 V CA -0.529 61.850 62.300 0.131 0.000 0.873 261 V CB 2.063 33.940 31.823 0.091 0.000 0.992 261 V HN 0.805 nan 8.190 nan 0.000 0.428 262 S N 5.725 121.574 115.700 0.249 0.000 2.707 262 S HA 0.699 5.170 4.470 0.001 0.000 0.312 262 S C -0.984 173.792 174.600 0.294 0.000 1.116 262 S CA -0.528 57.873 58.200 0.336 0.000 1.078 262 S CB 0.319 63.747 63.200 0.380 0.000 0.997 262 S HN 0.484 nan 8.310 nan 0.000 0.477 263 I N 5.371 126.062 120.570 0.201 0.000 2.389 263 I HA 0.424 4.594 4.170 0.001 0.000 0.288 263 I C -1.244 174.834 176.117 -0.065 0.000 0.999 263 I CA -0.593 60.755 61.300 0.080 0.000 1.129 263 I CB 1.073 39.069 38.000 -0.008 0.000 1.288 263 I HN 0.590 nan 8.210 nan 0.000 0.444 264 Y N 3.759 123.916 120.300 -0.239 0.000 2.391 264 Y HA 0.575 5.126 4.550 0.001 0.000 0.341 264 Y C 0.668 176.304 175.900 -0.439 0.000 0.965 264 Y CA -0.612 57.268 58.100 -0.366 0.000 1.067 264 Y CB 2.339 40.447 38.460 -0.586 0.000 1.199 264 Y HN 0.634 nan 8.280 nan 0.000 0.450 265 T N -1.128 113.448 114.554 0.037 0.000 2.901 265 T HA 0.849 5.199 4.350 0.001 0.000 0.293 265 T C -0.728 174.238 174.700 0.443 0.000 1.084 265 T CA -0.846 61.431 62.100 0.295 0.000 1.008 265 T CB 2.230 71.299 68.868 0.334 0.000 1.170 265 T HN 0.560 nan 8.240 nan 0.000 0.509 266 T N -0.033 114.793 114.554 0.452 0.000 2.886 266 T HA 0.555 4.905 4.350 0.001 0.000 0.330 266 T C -1.475 173.299 174.700 0.123 0.000 1.488 266 T CA -0.815 61.465 62.100 0.300 0.000 1.054 266 T CB 1.446 70.488 68.868 0.291 0.000 1.348 266 T HN 0.740 nan 8.240 nan 0.000 0.489 267 R N 1.830 122.364 120.500 0.057 0.000 2.923 267 R HA 0.515 4.856 4.340 0.001 0.000 0.252 267 R C 0.719 177.035 176.300 0.027 0.000 1.130 267 R CA -0.855 55.184 56.100 -0.102 0.000 1.043 267 R CB 1.147 31.349 30.300 -0.165 0.000 1.205 267 R HN 0.555 nan 8.270 nan 0.000 0.495 268 K N 0.603 120.986 120.400 -0.028 0.000 1.984 268 K HA -0.026 4.294 4.320 0.001 0.000 0.209 268 K C 0.931 177.603 176.600 0.121 0.000 1.046 268 K CA 1.257 57.567 56.287 0.038 0.000 0.934 268 K CB -0.072 32.423 32.500 -0.009 0.000 0.717 268 K HN 0.353 nan 8.250 nan 0.000 0.438 269 S N -0.482 115.238 115.700 0.033 0.000 2.608 269 S HA 0.156 4.626 4.470 0.001 0.000 0.291 269 S C 0.705 175.132 174.600 -0.289 0.000 1.146 269 S CA -0.692 57.480 58.200 -0.046 0.000 1.043 269 S CB 1.305 64.462 63.200 -0.071 0.000 1.037 269 S HN 0.270 nan 8.310 nan 0.000 0.520 270 K N 1.873 121.880 120.400 -0.654 0.000 2.113 270 K HA -0.144 4.176 4.320 0.001 0.000 0.208 270 K C 0.474 176.755 176.600 -0.532 0.000 1.047 270 K CA 1.946 57.529 56.287 -1.174 0.000 0.928 270 K CB -0.160 31.829 32.500 -0.852 0.000 0.716 270 K HN 0.626 nan 8.250 nan 0.000 0.446 271 D N 1.189 121.410 120.400 -0.297 0.000 2.355 271 D HA -0.040 4.600 4.640 0.001 0.000 0.218 271 D C -0.241 175.980 176.300 -0.132 0.000 1.004 271 D CA 0.423 54.318 54.000 -0.175 0.000 0.880 271 D CB -0.086 40.640 40.800 -0.122 0.000 0.911 271 D HN 0.233 nan 8.370 nan 0.000 0.528 272 D N 1.605 121.924 120.400 -0.135 0.000 2.443 272 D HA 0.042 4.682 4.640 0.001 0.000 0.239 272 D C 0.524 176.785 176.300 -0.065 0.000 1.136 272 D CA 0.473 54.422 54.000 -0.086 0.000 0.879 272 D CB 0.875 41.628 40.800 -0.078 0.000 1.195 272 D HN -0.225 nan 8.370 nan 0.000 0.443 273 K N 1.541 121.900 120.400 -0.069 0.000 2.098 273 K HA 0.179 4.499 4.320 0.001 0.000 0.261 273 K C 0.390 176.957 176.600 -0.055 0.000 0.987 273 K CA -0.611 55.602 56.287 -0.123 0.000 0.916 273 K CB 0.631 33.026 32.500 -0.175 0.000 1.039 273 K HN 0.456 nan 8.250 nan 0.000 0.455 274 H N -1.437 117.674 119.070 0.068 0.000 2.671 274 H HA 0.267 4.824 4.556 0.001 0.000 0.372 274 H C -0.639 174.765 175.328 0.126 0.000 1.227 274 H CA -0.416 55.699 56.048 0.112 0.000 1.426 274 H CB 1.006 30.820 29.762 0.086 0.000 1.480 274 H HN 0.316 nan 8.280 nan 0.000 0.611 275 S N 0.765 116.693 115.700 0.379 0.000 2.667 275 S HA 0.098 4.568 4.470 0.001 0.000 0.304 275 S C 0.125 174.825 174.600 0.167 0.000 1.135 275 S CA -0.839 57.514 58.200 0.255 0.000 1.125 275 S CB 0.555 63.921 63.200 0.277 0.000 0.996 275 S HN 0.581 nan 8.310 nan 0.000 0.474 276 D N 3.748 124.244 120.400 0.159 0.000 2.144 276 D HA -0.046 4.595 4.640 0.001 0.000 0.200 276 D C 1.520 177.819 176.300 -0.001 0.000 0.978 276 D CA 1.073 55.108 54.000 0.057 0.000 0.833 276 D CB 0.182 41.015 40.800 0.055 0.000 0.961 276 D HN 0.460 nan 8.370 nan 0.000 0.470 277 K N 0.001 120.401 120.400 -0.000 0.000 2.097 277 K HA -0.036 4.285 4.320 0.001 0.000 0.206 277 K C 2.052 178.602 176.600 -0.084 0.000 1.049 277 K CA 1.025 57.290 56.287 -0.037 0.000 0.933 277 K CB -0.244 32.240 32.500 -0.027 0.000 0.717 277 K HN 0.005 nan 8.250 nan 0.000 0.442 278 T N 0.750 115.231 114.554 -0.121 0.000 2.821 278 T HA -0.029 4.321 4.350 0.001 0.000 0.267 278 T C 1.719 176.307 174.700 -0.187 0.000 1.046 278 T CA 1.086 63.036 62.100 -0.250 0.000 1.139 278 T CB -0.139 68.404 68.868 -0.541 0.000 0.871 278 T HN 0.116 nan 8.240 nan 0.000 0.454 279 I N 1.303 121.803 120.570 -0.116 0.000 2.252 279 I HA -0.148 4.022 4.170 0.001 0.000 0.245 279 I C 2.898 178.967 176.117 -0.079 0.000 1.102 279 I CA 1.062 62.309 61.300 -0.089 0.000 1.385 279 I CB -0.444 37.509 38.000 -0.078 0.000 1.064 279 I HN 0.186 nan 8.210 nan 0.000 0.414 280 A N -0.002 122.773 122.820 -0.074 0.000 1.969 280 A HA -0.173 4.147 4.320 0.001 0.000 0.218 280 A C 2.271 179.809 177.584 -0.076 0.000 1.169 280 A CA 1.372 53.369 52.037 -0.067 0.000 0.635 280 A CB -0.315 18.649 19.000 -0.061 0.000 0.810 280 A HN 0.298 nan 8.150 nan 0.000 0.445 281 E N -0.126 120.019 120.200 -0.092 0.000 2.051 281 E HA -0.018 4.332 4.350 0.001 0.000 0.189 281 E C 2.395 178.934 176.600 -0.100 0.000 0.979 281 E CA 1.111 57.451 56.400 -0.100 0.000 0.803 281 E CB -0.493 29.138 29.700 -0.116 0.000 0.761 281 E HN 0.495 nan 8.360 nan 0.000 0.451 282 A N 0.774 123.532 122.820 -0.105 0.000 1.940 282 A HA -0.195 4.125 4.320 0.001 0.000 0.219 282 A C 2.413 179.971 177.584 -0.043 0.000 1.176 282 A CA 2.119 54.108 52.037 -0.080 0.000 0.631 282 A CB -0.670 18.287 19.000 -0.071 0.000 0.814 282 A HN 0.267 nan 8.150 nan 0.000 0.446 283 S N -0.676 115.000 115.700 -0.039 0.000 2.368 283 S HA -0.192 4.279 4.470 0.001 0.000 0.225 283 S C 2.190 176.769 174.600 -0.035 0.000 1.030 283 S CA 1.470 59.660 58.200 -0.017 0.000 0.999 283 S CB -0.337 62.853 63.200 -0.018 0.000 0.844 283 S HN 0.626 nan 8.310 nan 0.000 0.459 284 R N 0.239 120.701 120.500 -0.062 0.000 2.083 284 R HA -0.006 4.335 4.340 0.001 0.000 0.237 284 R C 2.310 178.550 176.300 -0.100 0.000 1.137 284 R CA 1.888 57.940 56.100 -0.079 0.000 0.951 284 R CB -0.528 29.718 30.300 -0.091 0.000 0.851 284 R HN 0.484 nan 8.270 nan 0.000 0.434 285 I N 0.401 120.897 120.570 -0.123 0.000 2.286 285 I HA -0.248 3.923 4.170 0.001 0.000 0.248 285 I C 2.589 178.533 176.117 -0.288 0.000 1.115 285 I CA 1.179 62.365 61.300 -0.190 0.000 1.392 285 I CB -0.389 37.502 38.000 -0.182 0.000 1.065 285 I HN 0.204 nan 8.210 nan 0.000 0.418 286 A N 1.072 123.776 122.820 -0.192 0.000 1.898 286 A HA -0.140 4.181 4.320 0.001 0.000 0.216 286 A C 2.288 179.788 177.584 -0.139 0.000 1.181 286 A CA 1.400 53.337 52.037 -0.168 0.000 0.620 286 A CB -0.775 18.270 19.000 0.075 0.000 0.819 286 A HN 0.381 nan 8.150 nan 0.000 0.442 287 I N -0.795 119.736 120.570 -0.065 0.000 2.493 287 I HA -0.253 3.917 4.170 0.001 0.000 0.254 287 I C 2.701 178.795 176.117 -0.039 0.000 1.160 287 I CA 1.567 62.863 61.300 -0.007 0.000 1.445 287 I CB -0.225 37.816 38.000 0.068 0.000 1.086 287 I HN 0.506 nan 8.210 nan 0.000 0.433 288 Q N 0.840 120.577 119.800 -0.105 0.000 2.187 288 Q HA -0.078 4.262 4.340 0.001 0.000 0.199 288 Q C 2.235 178.139 176.000 -0.159 0.000 0.957 288 Q CA 1.217 56.953 55.803 -0.111 0.000 0.857 288 Q CB 0.045 28.705 28.738 -0.130 0.000 0.929 288 Q HN 0.517 nan 8.270 nan 0.000 0.453 289 A N 0.805 123.454 122.820 -0.285 0.000 2.119 289 A HA -0.012 4.309 4.320 0.001 0.000 0.217 289 A C 1.583 179.080 177.584 -0.146 0.000 1.153 289 A CA 0.762 52.593 52.037 -0.344 0.000 0.692 289 A CB -0.396 18.054 19.000 -0.918 0.000 0.799 289 A HN 0.587 nan 8.150 nan 0.000 0.458 290 I N -3.852 116.663 120.570 -0.091 0.000 3.856 290 I HA 0.403 4.573 4.170 0.001 0.000 0.330 290 I C -0.147 175.957 176.117 -0.022 0.000 1.546 290 I CA -0.532 60.749 61.300 -0.032 0.000 1.132 290 I CB -0.055 37.933 38.000 -0.020 0.000 1.157 290 I HN -0.084 nan 8.210 nan 0.000 0.440 291 D N 0.000 120.385 120.400 -0.025 0.000 6.856 291 D HA 0.000 4.640 4.640 0.001 0.000 0.175 291 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 291 D CB 0.000 40.803 40.800 0.005 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683