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 2q8d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASESETLNP SARIMTFYPT MEEFRNFSRY IAYIESQGAH RAGLAKVVPP DATA SEQUENCE KEWKPRASYD DIDDLVIPAP IQQLVTGQSG LFTQYNIQKK AMTVREFRKI DATA SEQUENCE ANSDKYCTPR YSEFEELERK YWKNLTFNPP IYGADVNGTL YEKHVDEWNI DATA SEQUENCE GRLRTILDLV EKESGITIEG VNTPYLYFGM WKTSFAWHTE DMDLYSINYL DATA SEQUENCE HFGEPKSWYS VPPEHGKRLE RLAKGFFPGS AQSCEAFLRH KMTLISPLML DATA SEQUENCE KKYGIPFDKV TQEAGEFMIT FPYGYHAGFN HGFNCAESTN FATRRWIEYG DATA SEQUENCE KQAVLCSCRK DMVKISMDVF VRKFQPERYK LWKAGKDNTV IDHTLPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 A N 2.490 125.310 122.820 0.001 0.000 2.386 2 A HA 0.669 4.988 4.320 -0.001 0.000 0.246 2 A C 0.996 178.580 177.584 0.000 0.000 1.089 2 A CA 0.400 52.438 52.037 0.000 0.000 0.790 2 A CB -0.287 18.714 19.000 0.001 0.000 1.042 2 A HN 2.299 nan 8.150 nan 0.000 0.497 3 S N -0.444 115.256 115.700 0.000 0.000 2.624 3 S HA 0.126 4.595 4.470 -0.001 0.000 0.263 3 S C 0.940 175.541 174.600 0.002 0.000 1.287 3 S CA 0.569 58.770 58.200 0.001 0.000 0.990 3 S CB 0.795 63.995 63.200 0.001 0.000 0.950 3 S HN 0.829 nan 8.310 nan 0.000 0.561 4 E N 0.806 121.008 120.200 0.003 0.000 2.058 4 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 4 E C 2.107 178.711 176.600 0.006 0.000 0.997 4 E CA 1.760 58.163 56.400 0.004 0.000 0.801 4 E CB -0.401 29.302 29.700 0.005 0.000 0.746 4 E HN 0.858 nan 8.360 nan 0.000 0.450 5 S N 0.138 115.846 115.700 0.012 0.000 2.383 5 S HA -0.172 4.298 4.470 -0.001 0.000 0.227 5 S C 1.804 176.408 174.600 0.007 0.000 1.026 5 S CA 1.241 59.455 58.200 0.024 0.000 0.981 5 S CB -0.335 62.895 63.200 0.050 0.000 0.818 5 S HN 0.288 nan 8.310 nan 0.000 0.472 6 E N 0.897 121.099 120.200 0.004 0.000 2.265 6 E HA -0.069 4.280 4.350 -0.001 0.000 0.196 6 E C 1.667 178.261 176.600 -0.010 0.000 0.996 6 E CA 1.511 57.908 56.400 -0.004 0.000 0.832 6 E CB -0.297 29.403 29.700 -0.000 0.000 0.756 6 E HN 0.653 nan 8.360 nan 0.000 0.491 7 T N 0.432 114.981 114.554 -0.007 0.000 3.043 7 T HA 0.072 4.421 4.350 -0.001 0.000 0.263 7 T C 0.575 175.267 174.700 -0.013 0.000 1.094 7 T CA 0.278 62.374 62.100 -0.007 0.000 1.127 7 T CB 0.123 68.990 68.868 -0.003 0.000 0.905 7 T HN -0.020 nan 8.240 nan 0.000 0.490 8 L N 2.514 123.725 121.223 -0.019 0.000 2.305 8 L HA 0.379 4.719 4.340 -0.001 0.000 0.281 8 L C 0.526 177.366 176.870 -0.049 0.000 1.085 8 L CA -0.627 54.197 54.840 -0.027 0.000 0.813 8 L CB 0.143 42.190 42.059 -0.021 0.000 1.157 8 L HN 0.061 nan 8.230 nan 0.000 0.436 9 N N 2.632 121.305 118.700 -0.045 0.000 2.688 9 N HA -0.140 4.600 4.740 -0.001 0.000 0.258 9 N C -1.657 173.823 175.510 -0.050 0.000 1.016 9 N CA 0.378 53.395 53.050 -0.055 0.000 0.747 9 N CB -0.162 38.276 38.487 -0.083 0.000 0.895 9 N HN 0.436 nan 8.380 nan 0.000 0.543 10 P HA -0.081 nan 4.420 nan 0.000 0.223 10 P C 0.832 178.130 177.300 -0.005 0.000 1.151 10 P CA 1.255 64.345 63.100 -0.017 0.000 0.787 10 P CB -0.144 31.551 31.700 -0.009 0.000 0.788 11 S N -1.082 114.611 115.700 -0.011 0.000 2.634 11 S HA 0.425 4.895 4.470 -0.001 0.000 0.221 11 S C 1.200 175.800 174.600 -0.000 0.000 0.952 11 S CA 0.187 58.384 58.200 -0.004 0.000 0.930 11 S CB -1.042 62.148 63.200 -0.016 0.000 0.780 11 S HN 0.219 nan 8.310 nan 0.000 0.498 12 A N 0.481 123.296 122.820 -0.009 0.000 2.665 12 A HA -0.248 4.072 4.320 -0.001 0.000 0.301 12 A C 0.512 178.095 177.584 -0.000 0.000 1.509 12 A CA 1.155 53.185 52.037 -0.012 0.000 0.789 12 A CB -2.141 16.884 19.000 0.042 0.000 1.024 12 A HN 0.701 nan 8.150 nan 0.000 0.460 13 R N -0.726 119.764 120.500 -0.016 0.000 2.490 13 R HA 0.609 4.949 4.340 -0.001 0.000 0.278 13 R C 0.461 176.761 176.300 -0.000 0.000 1.069 13 R CA -0.535 55.559 56.100 -0.009 0.000 1.080 13 R CB 0.351 30.636 30.300 -0.024 0.000 1.030 13 R HN 0.494 nan 8.270 nan 0.000 0.491 14 I N 5.109 125.692 120.570 0.022 0.000 2.662 14 I HA -0.038 4.131 4.170 -0.001 0.000 0.285 14 I C 0.366 176.480 176.117 -0.006 0.000 1.161 14 I CA 0.909 62.230 61.300 0.036 0.000 1.415 14 I CB 0.327 38.354 38.000 0.044 0.000 1.385 14 I HN 0.439 nan 8.210 nan 0.000 0.552 15 M N 5.495 125.095 119.600 0.000 0.000 2.478 15 M HA 0.384 4.863 4.480 -0.001 0.000 0.327 15 M C -0.234 175.962 176.300 -0.172 0.000 1.187 15 M CA -0.342 54.873 55.300 -0.141 0.000 1.022 15 M CB 1.812 34.285 32.600 -0.213 0.000 1.629 15 M HN 0.438 nan 8.290 nan 0.000 0.461 16 T N 2.197 116.553 114.554 -0.329 0.000 2.824 16 T HA 0.668 5.018 4.350 -0.001 0.000 0.282 16 T C -1.114 173.397 174.700 -0.315 0.000 0.993 16 T CA -0.416 61.574 62.100 -0.184 0.000 0.967 16 T CB 0.633 69.487 68.868 -0.023 0.000 0.960 16 T HN 0.279 nan 8.240 nan 0.000 0.441 17 F N 1.606 121.639 119.950 0.139 0.000 2.508 17 F HA 0.524 5.051 4.527 -0.000 0.000 0.325 17 F C -0.535 175.308 175.800 0.072 0.000 1.090 17 F CA -1.074 57.078 58.000 0.252 0.000 0.945 17 F CB 1.558 40.795 39.000 0.395 0.000 1.156 17 F HN 0.511 nan 8.300 nan 0.000 0.463 18 Y N 2.796 123.267 120.300 0.284 0.000 2.837 18 Y HA 0.327 4.876 4.550 -0.001 0.000 0.356 18 Y C -2.219 173.727 175.900 0.077 0.000 1.035 18 Y CA -2.649 55.514 58.100 0.104 0.000 1.165 18 Y CB 0.059 38.548 38.460 0.049 0.000 1.147 18 Y HN 0.269 nan 8.280 nan 0.000 0.628 19 P HA 0.081 nan 4.420 nan 0.000 0.271 19 P C 0.224 177.468 177.300 -0.094 0.000 1.216 19 P CA -0.087 62.978 63.100 -0.059 0.000 0.776 19 P CB 1.141 32.522 31.700 -0.533 0.000 0.881 20 T N -0.282 114.254 114.554 -0.029 0.000 2.802 20 T HA 0.055 4.405 4.350 -0.001 0.000 0.305 20 T C 1.334 176.001 174.700 -0.055 0.000 1.053 20 T CA -0.570 61.510 62.100 -0.034 0.000 1.058 20 T CB 0.277 69.145 68.868 0.000 0.000 0.988 20 T HN 0.229 nan 8.240 nan 0.000 0.539 21 M N 0.669 120.250 119.600 -0.033 0.000 2.144 21 M HA -0.080 4.400 4.480 -0.001 0.000 0.260 21 M C 1.921 178.254 176.300 0.055 0.000 1.067 21 M CA 1.641 56.949 55.300 0.014 0.000 1.095 21 M CB -1.327 31.300 32.600 0.044 0.000 1.365 21 M HN 0.828 nan 8.290 nan 0.000 0.406 22 E N -0.084 120.135 120.200 0.031 0.000 2.058 22 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 22 E C 1.982 178.597 176.600 0.024 0.000 0.997 22 E CA 1.936 58.353 56.400 0.029 0.000 0.801 22 E CB -0.267 29.444 29.700 0.018 0.000 0.746 22 E HN 0.644 nan 8.360 nan 0.000 0.450 23 E N -0.657 119.550 120.200 0.012 0.000 2.150 23 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 23 E C 1.597 178.179 176.600 -0.030 0.000 0.985 23 E CA 0.525 56.936 56.400 0.019 0.000 0.814 23 E CB -0.109 29.613 29.700 0.037 0.000 0.752 23 E HN 0.185 nan 8.360 nan 0.000 0.466 24 F N 1.538 121.317 119.950 -0.284 0.000 2.206 24 F HA -0.032 4.495 4.527 -0.001 0.000 0.298 24 F C 1.982 177.745 175.800 -0.062 0.000 1.090 24 F CA 1.120 58.890 58.000 -0.383 0.000 1.323 24 F CB 0.095 38.752 39.000 -0.572 0.000 1.028 24 F HN -0.208 nan 8.300 nan 0.000 0.492 25 R N 0.035 120.512 120.500 -0.038 0.000 2.103 25 R HA -0.221 4.119 4.340 -0.001 0.000 0.242 25 R C 0.623 176.885 176.300 -0.063 0.000 1.142 25 R CA 1.486 57.557 56.100 -0.049 0.000 0.960 25 R CB -0.758 29.552 30.300 0.017 0.000 0.858 25 R HN 0.281 nan 8.270 nan 0.000 0.439 26 N N 0.496 119.171 118.700 -0.041 0.000 2.500 26 N HA -0.004 4.736 4.740 -0.001 0.000 0.236 26 N C 0.275 175.714 175.510 -0.118 0.000 1.022 26 N CA -0.331 52.680 53.050 -0.065 0.000 0.935 26 N CB 0.415 38.876 38.487 -0.043 0.000 1.147 26 N HN -0.002 nan 8.380 nan 0.000 0.512 27 F N 2.861 122.559 119.950 -0.421 0.000 2.102 27 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 27 F C 2.070 177.517 175.800 -0.589 0.000 1.105 27 F CA 1.542 59.065 58.000 -0.794 0.000 1.239 27 F CB -0.102 38.202 39.000 -1.161 0.000 0.991 27 F HN 0.380 nan 8.300 nan 0.000 0.474 28 S N -0.603 114.802 115.700 -0.491 0.000 2.428 28 S HA -0.144 4.326 4.470 -0.001 0.000 0.230 28 S C 2.209 176.599 174.600 -0.350 0.000 1.014 28 S CA 0.919 58.830 58.200 -0.482 0.000 0.957 28 S CB -0.303 62.757 63.200 -0.233 0.000 0.784 28 S HN 0.368 nan 8.310 nan 0.000 0.499 29 R N -0.084 120.281 120.500 -0.224 0.000 2.075 29 R HA -0.012 4.328 4.340 -0.001 0.000 0.232 29 R C 1.942 178.180 176.300 -0.102 0.000 1.126 29 R CA 1.264 57.292 56.100 -0.120 0.000 0.963 29 R CB -1.358 28.910 30.300 -0.053 0.000 0.858 29 R HN 0.683 nan 8.270 nan 0.000 0.435 30 Y N 0.619 120.770 120.300 -0.249 0.000 2.274 30 Y HA -0.040 4.510 4.550 -0.000 0.000 0.290 30 Y C 2.119 177.871 175.900 -0.248 0.000 1.145 30 Y CA 1.641 59.641 58.100 -0.167 0.000 1.203 30 Y CB -0.082 38.350 38.460 -0.047 0.000 0.984 30 Y HN 0.138 nan 8.280 nan 0.000 0.533 31 I N -0.272 120.024 120.570 -0.457 0.000 2.179 31 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 31 I C 2.639 178.598 176.117 -0.264 0.000 1.088 31 I CA 1.526 62.568 61.300 -0.430 0.000 1.357 31 I CB -1.929 35.703 38.000 -0.612 0.000 1.051 31 I HN 0.238 nan 8.210 nan 0.000 0.409 32 A N 0.081 122.756 122.820 -0.242 0.000 1.940 32 A HA -0.296 4.023 4.320 -0.001 0.000 0.219 32 A C 2.385 179.867 177.584 -0.170 0.000 1.176 32 A CA 1.787 53.724 52.037 -0.168 0.000 0.631 32 A CB -1.178 17.746 19.000 -0.127 0.000 0.814 32 A HN 0.512 nan 8.150 nan 0.000 0.446 33 Y N 1.382 121.489 120.300 -0.323 0.000 2.114 33 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 33 Y C 2.072 177.723 175.900 -0.416 0.000 1.143 33 Y CA 1.936 59.815 58.100 -0.368 0.000 1.135 33 Y CB -0.382 37.781 38.460 -0.495 0.000 0.980 33 Y HN 0.422 nan 8.280 nan 0.000 0.499 34 I N -1.686 118.419 120.570 -0.776 0.000 2.493 34 I HA -0.144 4.026 4.170 -0.001 0.000 0.254 34 I C 1.734 177.643 176.117 -0.346 0.000 1.160 34 I CA 1.687 62.463 61.300 -0.873 0.000 1.445 34 I CB -0.556 36.825 38.000 -1.031 0.000 1.086 34 I HN 0.227 nan 8.210 nan 0.000 0.433 35 E N 1.891 121.961 120.200 -0.217 0.000 2.107 35 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 35 E C 2.375 178.920 176.600 -0.091 0.000 0.982 35 E CA 1.552 57.881 56.400 -0.120 0.000 0.809 35 E CB -0.136 29.380 29.700 -0.306 0.000 0.756 35 E HN 0.732 nan 8.360 nan 0.000 0.459 36 S N 0.715 116.293 115.700 -0.202 0.000 2.507 36 S HA -0.106 4.364 4.470 -0.001 0.000 0.235 36 S C 1.664 176.168 174.600 -0.161 0.000 0.988 36 S CA 0.707 58.812 58.200 -0.159 0.000 0.944 36 S CB 0.078 63.178 63.200 -0.166 0.000 0.762 36 S HN 0.103 nan 8.310 nan 0.000 0.526 37 Q N 0.217 119.888 119.800 -0.215 0.000 2.282 37 Q HA 0.299 4.639 4.340 -0.001 0.000 0.206 37 Q C 1.377 177.369 176.000 -0.014 0.000 0.878 37 Q CA 0.617 56.353 55.803 -0.110 0.000 0.944 37 Q CB 0.398 29.084 28.738 -0.087 0.000 1.100 37 Q HN 0.772 nan 8.270 nan 0.000 0.509 38 G N 0.759 109.564 108.800 0.009 0.000 2.143 38 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.249 38 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.249 38 G C 1.034 175.817 174.900 -0.197 0.000 0.981 38 G CA 0.616 45.657 45.100 -0.100 0.000 0.665 38 G HN 0.455 nan 8.290 nan 0.000 0.528 39 A N 0.763 123.569 122.820 -0.024 0.000 1.940 39 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 39 A C 2.047 179.355 177.584 -0.460 0.000 1.176 39 A CA 2.282 54.305 52.037 -0.024 0.000 0.631 39 A CB -0.765 18.410 19.000 0.290 0.000 0.814 39 A HN 1.295 nan 8.150 nan 0.000 0.446 40 H N -0.796 117.741 119.070 -0.888 0.000 2.491 40 H HA 0.021 4.576 4.556 -0.000 0.000 0.290 40 H C 1.753 176.740 175.328 -0.568 0.000 1.050 40 H CA 1.188 56.373 56.048 -1.438 0.000 1.309 40 H CB -0.491 28.686 29.762 -0.975 0.000 1.392 40 H HN 0.525 nan 8.280 nan 0.000 0.554 41 R N 0.646 120.690 120.500 -0.759 0.000 2.152 41 R HA 0.041 4.381 4.340 -0.001 0.000 0.232 41 R C 2.445 178.642 176.300 -0.172 0.000 1.117 41 R CA 0.978 56.829 56.100 -0.415 0.000 0.981 41 R CB -0.068 30.013 30.300 -0.364 0.000 0.870 41 R HN 0.417 nan 8.270 nan 0.000 0.451 42 A N -0.136 122.597 122.820 -0.144 0.000 1.970 42 A HA 0.119 4.439 4.320 -0.001 0.000 0.216 42 A C 1.775 179.418 177.584 0.098 0.000 1.170 42 A CA 1.347 53.389 52.037 0.008 0.000 0.645 42 A CB -0.167 18.856 19.000 0.038 0.000 0.816 42 A HN 0.446 nan 8.150 nan 0.000 0.447 43 G N -2.222 106.636 108.800 0.096 0.000 2.234 43 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.235 43 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.235 43 G C 0.049 175.198 174.900 0.415 0.000 0.997 43 G CA 0.272 45.519 45.100 0.245 0.000 0.623 43 G HN 0.830 nan 8.290 nan 0.000 0.514 44 L N 0.190 121.644 121.223 0.385 0.000 2.513 44 L HA 0.726 5.066 4.340 -0.001 0.000 0.261 44 L C -0.689 176.367 176.870 0.310 0.000 0.945 44 L CA -0.247 54.743 54.840 0.250 0.000 0.848 44 L CB 2.022 44.140 42.059 0.098 0.000 1.334 44 L HN 0.716 nan 8.230 nan 0.000 0.407 45 A N 3.805 126.808 122.820 0.304 0.000 2.498 45 A HA 0.652 4.972 4.320 -0.001 0.000 0.298 45 A C -1.573 176.100 177.584 0.148 0.000 1.075 45 A CA -0.683 51.551 52.037 0.328 0.000 0.714 45 A CB 2.295 21.677 19.000 0.637 0.000 1.299 45 A HN 0.607 nan 8.150 nan 0.000 0.407 46 K N 1.278 121.770 120.400 0.154 0.000 2.206 46 K HA 0.640 4.960 4.320 -0.001 0.000 0.264 46 K C -1.646 175.076 176.600 0.204 0.000 0.967 46 K CA -0.371 55.962 56.287 0.076 0.000 0.844 46 K CB 1.432 33.909 32.500 -0.039 0.000 1.099 46 K HN 0.432 nan 8.250 nan 0.000 0.441 47 V N 4.824 124.854 119.914 0.194 0.000 2.376 47 V HA 0.240 4.359 4.120 -0.001 0.000 0.287 47 V C -0.545 175.541 176.094 -0.013 0.000 1.015 47 V CA -1.005 61.393 62.300 0.164 0.000 0.834 47 V CB 1.537 33.495 31.823 0.225 0.000 1.001 47 V HN 0.512 nan 8.190 nan 0.000 0.428 48 V N 7.991 127.749 119.914 -0.259 0.000 2.348 48 V HA 0.335 4.455 4.120 -0.001 0.000 0.270 48 V C -1.812 174.034 176.094 -0.413 0.000 1.037 48 V CA -1.597 60.482 62.300 -0.369 0.000 0.872 48 V CB 1.234 32.628 31.823 -0.715 0.000 1.002 48 V HN 0.692 nan 8.190 nan 0.000 0.464 49 P HA 0.309 nan 4.420 nan 0.000 0.274 49 P C -2.750 174.205 177.300 -0.574 0.000 1.237 49 P CA -1.898 60.634 63.100 -0.946 0.000 0.793 49 P CB 0.052 31.182 31.700 -0.949 0.000 0.977 50 P HA 0.091 nan 4.420 nan 0.000 0.266 50 P C 0.887 178.140 177.300 -0.079 0.000 1.195 50 P CA 0.104 63.047 63.100 -0.261 0.000 0.768 50 P CB 0.293 31.853 31.700 -0.234 0.000 0.838 51 K N 1.972 122.363 120.400 -0.015 0.000 2.059 51 K HA -0.208 4.112 4.320 -0.001 0.000 0.212 51 K C 0.794 177.426 176.600 0.054 0.000 1.050 51 K CA 1.763 58.067 56.287 0.028 0.000 0.927 51 K CB -0.583 31.935 32.500 0.029 0.000 0.714 51 K HN 0.600 nan 8.250 nan 0.000 0.447 52 E N -0.918 119.316 120.200 0.056 0.000 2.594 52 E HA 0.122 4.471 4.350 -0.001 0.000 0.300 52 E C -0.917 175.769 176.600 0.144 0.000 1.568 52 E CA -0.178 56.265 56.400 0.071 0.000 1.811 52 E CB -0.713 29.019 29.700 0.053 0.000 1.458 52 E HN 0.271 nan 8.360 nan 0.000 0.470 53 W N 2.627 123.891 121.300 -0.060 0.000 2.957 53 W HA 0.454 5.113 4.660 -0.000 0.000 0.336 53 W C -1.493 175.011 176.519 -0.026 0.000 1.087 53 W CA -0.853 56.465 57.345 -0.045 0.000 1.235 53 W CB 1.518 30.905 29.460 -0.123 0.000 1.399 53 W HN -0.007 nan 8.180 nan 0.000 0.480 54 K N 5.179 125.003 120.400 -0.961 0.000 2.525 54 K HA 0.477 4.797 4.320 -0.001 0.000 0.254 54 K C -2.825 173.019 176.600 -1.260 0.000 0.934 54 K CA -1.610 54.133 56.287 -0.907 0.000 0.802 54 K CB 1.971 34.249 32.500 -0.369 0.000 1.295 54 K HN 0.261 nan 8.250 nan 0.000 0.433 55 P HA 0.133 nan 4.420 nan 0.000 0.245 55 P C -0.502 176.477 177.300 -0.534 0.000 1.203 55 P CA 0.322 62.864 63.100 -0.930 0.000 0.792 55 P CB 0.589 31.543 31.700 -1.244 0.000 0.997 56 R N -1.239 119.001 120.500 -0.433 0.000 2.561 56 R HA 0.581 4.921 4.340 -0.001 0.000 0.266 56 R C 0.599 176.689 176.300 -0.350 0.000 1.091 56 R CA -0.291 55.581 56.100 -0.381 0.000 0.927 56 R CB 1.004 30.972 30.300 -0.553 0.000 1.240 56 R HN -0.193 nan 8.270 nan 0.000 0.449 57 A N 1.815 124.487 122.820 -0.247 0.000 1.877 57 A HA -0.009 4.310 4.320 -0.001 0.000 0.216 57 A C 0.435 177.889 177.584 -0.218 0.000 1.186 57 A CA 1.823 53.751 52.037 -0.182 0.000 0.620 57 A CB -0.219 18.714 19.000 -0.112 0.000 0.822 57 A HN 0.781 nan 8.150 nan 0.000 0.443 58 S N -3.828 111.681 115.700 -0.319 0.000 2.567 58 S HA 0.541 5.011 4.470 -0.001 0.000 0.270 58 S C -0.844 173.514 174.600 -0.402 0.000 1.152 58 S CA -0.582 57.446 58.200 -0.287 0.000 0.835 58 S CB 0.155 63.285 63.200 -0.116 0.000 1.115 58 S HN 0.259 nan 8.310 nan 0.000 0.459 59 Y N 0.779 121.051 120.300 -0.048 0.000 2.801 59 Y HA 0.342 4.892 4.550 -0.000 0.000 0.318 59 Y C 0.588 176.432 175.900 -0.093 0.000 1.073 59 Y CA -0.605 57.455 58.100 -0.066 0.000 1.360 59 Y CB 0.134 38.501 38.460 -0.155 0.000 1.220 59 Y HN 0.612 nan 8.280 nan 0.000 0.536 60 D N -0.236 120.177 120.400 0.022 0.000 2.354 60 D HA -0.081 4.559 4.640 -0.001 0.000 0.209 60 D C 1.065 177.375 176.300 0.017 0.000 1.015 60 D CA 0.829 54.834 54.000 0.009 0.000 0.867 60 D CB 0.084 40.880 40.800 -0.007 0.000 0.933 60 D HN 0.505 nan 8.370 nan 0.000 0.520 61 D N 0.140 120.553 120.400 0.023 0.000 2.363 61 D HA -0.008 4.632 4.640 -0.001 0.000 0.214 61 D C 1.593 177.923 176.300 0.050 0.000 1.093 61 D CA -0.125 53.890 54.000 0.025 0.000 0.837 61 D CB -0.588 40.218 40.800 0.008 0.000 0.948 61 D HN 0.366 nan 8.370 nan 0.000 0.507 62 I N -3.011 117.612 120.570 0.088 0.000 3.883 62 I HA 0.228 4.397 4.170 -0.001 0.000 0.326 62 I C 0.508 176.685 176.117 0.100 0.000 1.283 62 I CA -0.011 61.366 61.300 0.129 0.000 1.161 62 I CB 0.232 38.383 38.000 0.251 0.000 1.012 62 I HN -0.393 nan 8.210 nan 0.000 0.421 63 D N 1.817 122.259 120.400 0.070 0.000 2.221 63 D HA -0.157 4.482 4.640 -0.001 0.000 0.204 63 D C 1.235 177.542 176.300 0.013 0.000 0.982 63 D CA 1.270 55.297 54.000 0.045 0.000 0.857 63 D CB -0.137 40.680 40.800 0.029 0.000 0.934 63 D HN 0.485 nan 8.370 nan 0.000 0.475 64 D N -0.264 120.143 120.400 0.012 0.000 2.349 64 D HA 0.053 4.692 4.640 -0.001 0.000 0.214 64 D C 0.709 177.003 176.300 -0.010 0.000 1.063 64 D CA -0.263 53.736 54.000 -0.001 0.000 0.847 64 D CB 0.334 41.137 40.800 0.005 0.000 0.933 64 D HN 0.186 nan 8.370 nan 0.000 0.513 65 L N 1.384 122.599 121.223 -0.013 0.000 2.426 65 L HA 0.101 4.441 4.340 -0.001 0.000 0.271 65 L C -0.396 176.426 176.870 -0.081 0.000 1.169 65 L CA -0.074 54.751 54.840 -0.025 0.000 0.836 65 L CB 1.034 43.099 42.059 0.011 0.000 1.112 65 L HN -0.321 nan 8.230 nan 0.000 0.465 66 V N 6.261 126.138 119.914 -0.062 0.000 2.481 66 V HA 0.332 4.451 4.120 -0.001 0.000 0.286 66 V C 0.238 176.270 176.094 -0.102 0.000 1.042 66 V CA -0.371 61.884 62.300 -0.075 0.000 0.928 66 V CB 1.408 33.207 31.823 -0.039 0.000 0.986 66 V HN 0.597 nan 8.190 nan 0.000 0.462 67 I N 6.730 127.222 120.570 -0.130 0.000 2.337 67 I HA 0.286 4.456 4.170 -0.001 0.000 0.285 67 I C -1.678 174.391 176.117 -0.079 0.000 1.041 67 I CA -1.568 59.652 61.300 -0.132 0.000 1.199 67 I CB 1.690 39.569 38.000 -0.202 0.000 1.370 67 I HN 0.495 nan 8.210 nan 0.000 0.470 68 P HA 0.002 nan 4.420 nan 0.000 0.225 68 P C 0.347 177.623 177.300 -0.040 0.000 1.156 68 P CA 0.540 63.613 63.100 -0.044 0.000 0.787 68 P CB 0.487 32.164 31.700 -0.038 0.000 0.802 69 A N -0.536 122.249 122.820 -0.058 0.000 3.370 69 A HA 0.439 4.758 4.320 -0.001 0.000 0.295 69 A C -2.701 174.856 177.584 -0.046 0.000 1.030 69 A CA -1.173 50.837 52.037 -0.045 0.000 0.883 69 A CB 0.077 19.044 19.000 -0.054 0.000 1.191 69 A HN -0.037 nan 8.150 nan 0.000 0.507 70 P HA 0.338 nan 4.420 nan 0.000 0.271 70 P C -0.178 177.153 177.300 0.053 0.000 1.218 70 P CA 0.110 63.226 63.100 0.025 0.000 0.780 70 P CB 1.062 32.816 31.700 0.090 0.000 0.901 71 I N -0.728 119.896 120.570 0.088 0.000 2.509 71 I HA 0.454 4.624 4.170 -0.001 0.000 0.293 71 I C -0.679 175.514 176.117 0.127 0.000 1.020 71 I CA -1.272 60.085 61.300 0.095 0.000 1.088 71 I CB 1.825 39.874 38.000 0.082 0.000 1.267 71 I HN 0.330 nan 8.210 nan 0.000 0.430 72 Q N 4.990 124.848 119.800 0.097 0.000 2.279 72 Q HA 0.277 4.617 4.340 -0.001 0.000 0.256 72 Q C -0.851 175.204 176.000 0.092 0.000 0.937 72 Q CA -0.376 55.478 55.803 0.086 0.000 0.933 72 Q CB 1.041 29.821 28.738 0.069 0.000 1.189 72 Q HN 0.657 nan 8.270 nan 0.000 0.417 73 Q N 4.163 124.010 119.800 0.079 0.000 2.456 73 Q HA 0.245 4.585 4.340 -0.001 0.000 0.234 73 Q C -0.804 175.226 176.000 0.050 0.000 1.061 73 Q CA -0.392 55.451 55.803 0.066 0.000 0.896 73 Q CB 0.778 29.535 28.738 0.032 0.000 1.233 73 Q HN 0.455 nan 8.270 nan 0.000 0.506 74 L N 3.929 125.210 121.223 0.097 0.000 2.283 74 L HA 0.282 4.622 4.340 -0.001 0.000 0.287 74 L C -0.262 176.696 176.870 0.146 0.000 1.073 74 L CA -0.088 54.813 54.840 0.103 0.000 0.822 74 L CB 0.935 43.061 42.059 0.112 0.000 1.186 74 L HN 0.346 nan 8.230 nan 0.000 0.436 75 V N 3.247 123.194 119.914 0.055 0.000 2.398 75 V HA 0.415 4.535 4.120 -0.001 0.000 0.286 75 V C 0.427 176.586 176.094 0.108 0.000 1.026 75 V CA -0.488 61.843 62.300 0.051 0.000 0.868 75 V CB 1.832 33.563 31.823 -0.153 0.000 0.982 75 V HN 0.788 nan 8.190 nan 0.000 0.443 76 T N 3.217 117.916 114.554 0.242 0.000 2.841 76 T HA 0.834 5.184 4.350 -0.001 0.000 0.283 76 T C -0.083 174.807 174.700 0.316 0.000 1.000 76 T CA 0.556 62.801 62.100 0.241 0.000 0.977 76 T CB 1.138 70.151 68.868 0.242 0.000 0.979 76 T HN 1.480 nan 8.240 nan 0.000 0.446 77 G N 3.030 111.978 108.800 0.247 0.000 2.357 77 G HA2 0.442 4.401 3.960 -0.001 0.000 0.289 77 G HA3 0.442 4.401 3.960 -0.001 0.000 0.289 77 G C -1.806 173.063 174.900 -0.051 0.000 1.302 77 G CA -0.101 45.031 45.100 0.053 0.000 0.936 77 G HN 1.055 nan 8.290 nan 0.000 0.513 78 Q N -2.154 117.374 119.800 -0.454 0.000 2.633 78 Q HA 0.585 4.925 4.340 -0.001 0.000 0.289 78 Q C 0.050 175.747 176.000 -0.506 0.000 0.940 78 Q CA 0.111 55.724 55.803 -0.318 0.000 0.785 78 Q CB 1.370 30.042 28.738 -0.110 0.000 1.467 78 Q HN 2.599 nan 8.270 nan 0.000 0.401 79 S N -0.787 114.759 115.700 -0.256 0.000 3.783 79 S HA -0.169 4.301 4.470 -0.001 0.000 0.360 79 S C 1.001 175.400 174.600 -0.336 0.000 1.006 79 S CA 1.609 59.676 58.200 -0.221 0.000 1.115 79 S CB -2.360 60.718 63.200 -0.203 0.000 0.893 79 S HN 2.561 nan 8.310 nan 0.000 0.475 80 G N -0.351 108.269 108.800 -0.301 0.000 2.220 80 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.269 80 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.269 80 G C 0.018 174.663 174.900 -0.424 0.000 0.977 80 G CA 0.546 45.493 45.100 -0.254 0.000 0.634 80 G HN 1.427 nan 8.290 nan 0.000 0.539 81 L N -0.105 120.615 121.223 -0.838 0.000 2.325 81 L HA 0.815 5.155 4.340 -0.001 0.000 0.281 81 L C -0.467 175.926 176.870 -0.795 0.000 1.004 81 L CA -1.004 53.469 54.840 -0.611 0.000 0.823 81 L CB 1.266 42.930 42.059 -0.658 0.000 1.236 81 L HN 0.038 nan 8.230 nan 0.000 0.415 82 F N -0.100 119.967 119.950 0.195 0.000 2.613 82 F HA 0.529 5.055 4.527 -0.001 0.000 0.310 82 F C 0.032 175.926 175.800 0.156 0.000 1.085 82 F CA -0.743 57.355 58.000 0.162 0.000 0.945 82 F CB 2.432 41.492 39.000 0.099 0.000 1.298 82 F HN 0.156 nan 8.300 nan 0.000 0.455 83 T N 1.462 116.183 114.554 0.279 0.000 2.792 83 T HA 0.287 4.637 4.350 -0.001 0.000 0.280 83 T C -0.882 173.836 174.700 0.029 0.000 0.990 83 T CA -0.646 61.482 62.100 0.047 0.000 0.960 83 T CB 1.401 70.242 68.868 -0.046 0.000 0.939 83 T HN 0.549 nan 8.240 nan 0.000 0.439 84 Q N 2.898 122.651 119.800 -0.077 0.000 2.303 84 Q HA 0.359 4.699 4.340 -0.001 0.000 0.257 84 Q C -1.485 174.414 176.000 -0.167 0.000 0.941 84 Q CA -0.585 55.197 55.803 -0.036 0.000 0.931 84 Q CB 0.572 29.308 28.738 -0.003 0.000 1.215 84 Q HN 0.626 nan 8.270 nan 0.000 0.437 85 Y N 2.492 122.819 120.300 0.045 0.000 2.331 85 Y HA 0.290 4.840 4.550 -0.001 0.000 0.338 85 Y C -0.172 175.754 175.900 0.044 0.000 0.992 85 Y CA -0.650 57.477 58.100 0.044 0.000 1.121 85 Y CB 1.414 39.898 38.460 0.039 0.000 1.184 85 Y HN 0.575 nan 8.280 nan 0.000 0.469 86 N N 4.472 123.271 118.700 0.165 0.000 2.426 86 N HA 0.428 5.168 4.740 -0.001 0.000 0.257 86 N C -1.178 174.401 175.510 0.114 0.000 1.002 86 N CA -0.352 52.771 53.050 0.121 0.000 0.942 86 N CB 0.957 39.495 38.487 0.086 0.000 1.112 86 N HN 0.456 nan 8.380 nan 0.000 0.499 87 I N 2.073 122.704 120.570 0.101 0.000 2.312 87 I HA 0.106 4.276 4.170 -0.001 0.000 0.290 87 I C 0.336 176.492 176.117 0.065 0.000 1.008 87 I CA -0.532 60.816 61.300 0.079 0.000 1.226 87 I CB 1.235 39.277 38.000 0.071 0.000 1.371 87 I HN 0.411 nan 8.210 nan 0.000 0.468 88 Q N 6.994 126.825 119.800 0.052 0.000 2.297 88 Q HA 0.174 4.514 4.340 -0.001 0.000 0.267 88 Q C -0.728 175.294 176.000 0.037 0.000 1.006 88 Q CA -0.236 55.591 55.803 0.039 0.000 0.896 88 Q CB 0.817 29.572 28.738 0.027 0.000 1.186 88 Q HN 0.438 nan 8.270 nan 0.000 0.392 89 K N 3.150 123.573 120.400 0.039 0.000 2.168 89 K HA 0.386 4.706 4.320 -0.001 0.000 0.239 89 K C -0.476 176.141 176.600 0.028 0.000 0.999 89 K CA -0.753 55.556 56.287 0.037 0.000 0.900 89 K CB 0.828 33.356 32.500 0.047 0.000 1.111 89 K HN 0.488 nan 8.250 nan 0.000 0.452 90 K N 0.598 121.013 120.400 0.025 0.000 2.258 90 K HA 0.212 4.532 4.320 -0.001 0.000 0.264 90 K C -0.032 176.578 176.600 0.017 0.000 1.007 90 K CA -0.214 56.084 56.287 0.018 0.000 0.941 90 K CB 0.734 33.244 32.500 0.017 0.000 0.966 90 K HN 0.704 nan 8.250 nan 0.000 0.480 91 A N 3.384 126.208 122.820 0.007 0.000 2.561 91 A HA 0.152 4.472 4.320 -0.001 0.000 0.234 91 A C 0.078 177.664 177.584 0.004 0.000 1.055 91 A CA 0.468 52.504 52.037 -0.002 0.000 0.756 91 A CB -0.248 18.747 19.000 -0.008 0.000 0.986 91 A HN 0.787 nan 8.150 nan 0.000 0.505 92 M N 1.398 120.998 119.600 -0.000 0.000 2.618 92 M HA 0.664 5.144 4.480 -0.001 0.000 0.281 92 M C -0.203 176.084 176.300 -0.022 0.000 1.267 92 M CA -0.392 54.913 55.300 0.008 0.000 0.845 92 M CB 1.783 34.413 32.600 0.050 0.000 1.732 92 M HN 0.706 nan 8.290 nan 0.000 0.461 93 T N -0.792 113.752 114.554 -0.017 0.000 2.816 93 T HA 0.385 4.735 4.350 -0.001 0.000 0.282 93 T C 1.025 175.691 174.700 -0.058 0.000 0.993 93 T CA -0.748 61.324 62.100 -0.046 0.000 0.994 93 T CB 1.194 70.047 68.868 -0.025 0.000 1.025 93 T HN 0.519 nan 8.240 nan 0.000 0.529 94 V N 1.646 121.488 119.914 -0.121 0.000 2.407 94 V HA -0.096 4.024 4.120 -0.001 0.000 0.248 94 V C 3.529 179.647 176.094 0.041 0.000 1.055 94 V CA 2.442 64.671 62.300 -0.117 0.000 1.049 94 V CB -1.713 30.010 31.823 -0.166 0.000 0.662 94 V HN 1.013 nan 8.190 nan 0.000 0.455 95 R N 0.030 120.535 120.500 0.009 0.000 2.081 95 R HA -0.182 4.158 4.340 -0.001 0.000 0.235 95 R C 2.057 178.349 176.300 -0.013 0.000 1.131 95 R CA 1.750 57.846 56.100 -0.007 0.000 0.960 95 R CB -0.944 29.350 30.300 -0.009 0.000 0.856 95 R HN 0.574 nan 8.270 nan 0.000 0.436 96 E N -0.450 119.757 120.200 0.011 0.000 2.150 96 E HA -0.063 4.287 4.350 -0.001 0.000 0.193 96 E C 1.750 178.365 176.600 0.024 0.000 0.985 96 E CA 0.948 57.355 56.400 0.011 0.000 0.814 96 E CB -0.428 29.285 29.700 0.021 0.000 0.752 96 E HN 0.616 nan 8.360 nan 0.000 0.466 97 F N 1.699 121.605 119.950 -0.073 0.000 2.113 97 F HA -0.105 4.422 4.527 -0.001 0.000 0.297 97 F C 2.611 178.351 175.800 -0.101 0.000 1.103 97 F CA 1.535 59.507 58.000 -0.045 0.000 1.248 97 F CB 0.009 39.012 39.000 0.005 0.000 0.999 97 F HN -0.121 nan 8.300 nan 0.000 0.475 98 R N 0.662 121.092 120.500 -0.117 0.000 2.081 98 R HA -0.213 4.127 4.340 -0.001 0.000 0.235 98 R C 2.394 178.467 176.300 -0.378 0.000 1.131 98 R CA 1.863 57.614 56.100 -0.582 0.000 0.960 98 R CB -0.362 29.483 30.300 -0.758 0.000 0.856 98 R HN 0.278 nan 8.270 nan 0.000 0.436 99 K N 0.494 120.767 120.400 -0.213 0.000 2.032 99 K HA -0.147 4.173 4.320 -0.001 0.000 0.209 99 K C 1.986 178.518 176.600 -0.114 0.000 1.048 99 K CA 1.907 58.115 56.287 -0.132 0.000 0.927 99 K CB -0.149 32.306 32.500 -0.076 0.000 0.712 99 K HN 0.217 nan 8.250 nan 0.000 0.441 100 I N 0.774 121.252 120.570 -0.153 0.000 2.226 100 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 100 I C 2.449 178.490 176.117 -0.126 0.000 1.100 100 I CA 1.120 62.345 61.300 -0.126 0.000 1.374 100 I CB -0.342 37.512 38.000 -0.244 0.000 1.057 100 I HN 0.292 nan 8.210 nan 0.000 0.413 101 A N 0.857 123.499 122.820 -0.296 0.000 1.933 101 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 101 A C 1.898 179.499 177.584 0.029 0.000 1.175 101 A CA 1.781 53.723 52.037 -0.157 0.000 0.628 101 A CB -0.480 18.424 19.000 -0.159 0.000 0.814 101 A HN 0.413 nan 8.150 nan 0.000 0.444 102 N N 0.276 118.957 118.700 -0.033 0.000 2.336 102 N HA 0.020 4.760 4.740 -0.001 0.000 0.189 102 N C 0.505 176.033 175.510 0.030 0.000 1.113 102 N CA 0.722 53.781 53.050 0.015 0.000 0.858 102 N CB -0.063 38.405 38.487 -0.032 0.000 0.970 102 N HN 0.552 nan 8.380 nan 0.000 0.471 103 S N 0.507 116.234 115.700 0.045 0.000 2.572 103 S HA 0.087 4.556 4.470 -0.001 0.000 0.279 103 S C 0.732 175.361 174.600 0.048 0.000 1.341 103 S CA -0.556 57.673 58.200 0.048 0.000 1.043 103 S CB 1.144 64.391 63.200 0.077 0.000 0.887 103 S HN -0.006 nan 8.310 nan 0.000 0.516 104 D N 1.606 122.011 120.400 0.008 0.000 2.190 104 D HA -0.174 4.466 4.640 -0.001 0.000 0.200 104 D C 1.592 177.866 176.300 -0.044 0.000 0.992 104 D CA 1.602 55.594 54.000 -0.013 0.000 0.854 104 D CB -0.268 40.517 40.800 -0.025 0.000 0.936 104 D HN 0.790 nan 8.370 nan 0.000 0.462 105 K N -0.463 119.875 120.400 -0.104 0.000 2.057 105 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 105 K C 1.311 177.721 176.600 -0.317 0.000 1.049 105 K CA 1.108 57.225 56.287 -0.282 0.000 0.931 105 K CB -0.059 32.151 32.500 -0.483 0.000 0.714 105 K HN 0.240 nan 8.250 nan 0.000 0.440 106 Y N 0.003 120.340 120.300 0.061 0.000 2.444 106 Y HA 0.133 4.682 4.550 -0.001 0.000 0.249 106 Y C 0.951 176.964 175.900 0.189 0.000 1.134 106 Y CA -0.848 57.321 58.100 0.114 0.000 1.261 106 Y CB 0.194 38.680 38.460 0.044 0.000 1.143 106 Y HN 0.178 nan 8.280 nan 0.000 0.523 107 C N 0.421 119.854 119.300 0.221 0.000 2.649 107 C HA 0.348 4.808 4.460 -0.001 0.000 0.377 107 C C 1.043 176.046 174.990 0.022 0.000 1.321 107 C CA -0.861 58.252 59.018 0.158 0.000 2.368 107 C CB 0.063 27.851 27.740 0.080 0.000 2.597 107 C HN 0.308 nan 8.230 nan 0.000 0.678 108 T N 4.447 118.961 114.554 -0.066 0.000 2.871 108 T HA 0.260 4.610 4.350 -0.001 0.000 0.296 108 T C -1.652 172.799 174.700 -0.416 0.000 0.998 108 T CA 0.150 61.973 62.100 -0.461 0.000 1.162 108 T CB -0.354 68.417 68.868 -0.161 0.000 0.947 108 T HN 0.782 nan 8.240 nan 0.000 0.536 109 P HA 0.218 nan 4.420 nan 0.000 0.274 109 P C 0.117 177.349 177.300 -0.113 0.000 1.237 109 P CA -0.616 62.304 63.100 -0.300 0.000 0.793 109 P CB 0.797 32.310 31.700 -0.311 0.000 0.977 110 R N 1.134 121.611 120.500 -0.038 0.000 2.734 110 R HA 0.295 4.635 4.340 -0.001 0.000 0.266 110 R C -0.273 176.096 176.300 0.116 0.000 1.044 110 R CA 0.574 56.678 56.100 0.007 0.000 1.128 110 R CB 0.006 30.287 30.300 -0.031 0.000 1.010 110 R HN 0.655 nan 8.270 nan 0.000 0.461 111 Y N -2.862 117.396 120.300 -0.071 0.000 2.687 111 Y HA 0.181 4.730 4.550 -0.001 0.000 0.338 111 Y C -0.130 175.766 175.900 -0.008 0.000 1.189 111 Y CA -0.870 57.202 58.100 -0.048 0.000 1.097 111 Y CB 1.002 39.416 38.460 -0.076 0.000 1.342 111 Y HN 0.453 nan 8.280 nan 0.000 0.461 112 S N 0.387 116.124 115.700 0.062 0.000 2.371 112 S HA 0.125 4.595 4.470 -0.001 0.000 0.219 112 S C 0.041 174.696 174.600 0.091 0.000 1.040 112 S CA 1.056 59.259 58.200 0.004 0.000 0.958 112 S CB -0.319 62.915 63.200 0.056 0.000 0.860 112 S HN 0.806 nan 8.310 nan 0.000 0.487 113 E N -1.117 119.276 120.200 0.321 0.000 2.416 113 E HA 0.244 4.594 4.350 -0.001 0.000 0.273 113 E C 0.341 177.234 176.600 0.488 0.000 0.935 113 E CA -0.780 55.846 56.400 0.377 0.000 0.784 113 E CB 0.289 30.139 29.700 0.250 0.000 1.301 113 E HN 0.173 nan 8.360 nan 0.000 0.454 114 F N 1.609 121.752 119.950 0.321 0.000 2.115 114 F HA -0.237 4.290 4.527 -0.001 0.000 0.300 114 F C 1.826 177.718 175.800 0.153 0.000 1.092 114 F CA 2.372 60.499 58.000 0.211 0.000 1.245 114 F CB 0.108 39.242 39.000 0.223 0.000 0.995 114 F HN 0.651 nan 8.300 nan 0.000 0.481 115 E N -0.195 120.068 120.200 0.106 0.000 2.153 115 E HA -0.272 4.077 4.350 -0.001 0.000 0.194 115 E C 2.144 178.712 176.600 -0.054 0.000 0.988 115 E CA 1.318 57.719 56.400 0.002 0.000 0.811 115 E CB -0.240 29.572 29.700 0.186 0.000 0.746 115 E HN 0.659 nan 8.360 nan 0.000 0.466 116 E N 0.435 120.635 120.200 0.000 0.000 2.046 116 E HA -0.190 4.159 4.350 -0.001 0.000 0.190 116 E C 2.101 178.623 176.600 -0.131 0.000 0.982 116 E CA 0.536 56.937 56.400 0.003 0.000 0.800 116 E CB 0.040 29.806 29.700 0.110 0.000 0.756 116 E HN 0.118 nan 8.360 nan 0.000 0.449 117 L N 1.715 122.720 121.223 -0.364 0.000 2.046 117 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 117 L C 2.305 178.990 176.870 -0.309 0.000 1.077 117 L CA 2.105 56.595 54.840 -0.582 0.000 0.747 117 L CB -0.434 40.910 42.059 -1.190 0.000 0.896 117 L HN 0.221 nan 8.230 nan 0.000 0.432 118 E N -0.748 119.209 120.200 -0.406 0.000 2.110 118 E HA -0.258 4.092 4.350 -0.001 0.000 0.193 118 E C 2.312 178.956 176.600 0.074 0.000 0.988 118 E CA 1.062 57.341 56.400 -0.202 0.000 0.804 118 E CB -0.047 29.423 29.700 -0.384 0.000 0.745 118 E HN 0.482 nan 8.360 nan 0.000 0.458 119 R N 0.210 120.738 120.500 0.047 0.000 2.075 119 R HA -0.061 4.279 4.340 -0.001 0.000 0.232 119 R C 2.440 178.789 176.300 0.082 0.000 1.126 119 R CA 1.307 57.476 56.100 0.116 0.000 0.963 119 R CB -0.046 30.301 30.300 0.077 0.000 0.858 119 R HN 0.083 nan 8.270 nan 0.000 0.435 120 K N -0.417 120.006 120.400 0.039 0.000 2.148 120 K HA -0.186 4.134 4.320 -0.001 0.000 0.204 120 K C 1.902 178.536 176.600 0.056 0.000 1.050 120 K CA 1.205 57.535 56.287 0.071 0.000 0.942 120 K CB -0.166 32.374 32.500 0.067 0.000 0.724 120 K HN 0.185 nan 8.250 nan 0.000 0.446 121 Y N -0.030 120.154 120.300 -0.193 0.000 2.133 121 Y HA -0.239 4.310 4.550 -0.001 0.000 0.287 121 Y C 1.569 177.051 175.900 -0.696 0.000 1.134 121 Y CA 1.525 59.217 58.100 -0.681 0.000 1.133 121 Y CB -0.474 37.113 38.460 -1.455 0.000 0.987 121 Y HN 0.055 nan 8.280 nan 0.000 0.502 122 W N 1.006 122.035 121.300 -0.452 0.000 2.525 122 W HA -0.032 4.628 4.660 0.000 0.000 0.259 122 W C 2.500 178.811 176.519 -0.346 0.000 1.253 122 W CA 1.148 58.226 57.345 -0.446 0.000 1.262 122 W CB -0.049 29.342 29.460 -0.116 0.000 1.122 122 W HN 0.024 nan 8.180 nan 0.000 0.607 123 K N 0.168 120.525 120.400 -0.072 0.000 2.137 123 K HA -0.035 4.284 4.320 -0.001 0.000 0.202 123 K C 1.124 177.645 176.600 -0.132 0.000 1.052 123 K CA 1.086 57.360 56.287 -0.022 0.000 0.961 123 K CB -0.039 32.500 32.500 0.065 0.000 0.741 123 K HN 0.012 nan 8.250 nan 0.000 0.452 124 N N 1.125 119.683 118.700 -0.237 0.000 2.177 124 N HA 0.026 4.765 4.740 -0.001 0.000 0.218 124 N C 1.352 176.557 175.510 -0.510 0.000 1.182 124 N CA 0.084 53.024 53.050 -0.182 0.000 0.882 124 N CB 0.756 39.313 38.487 0.117 0.000 1.052 124 N HN 0.274 nan 8.380 nan 0.000 0.519 125 L N -0.224 120.512 121.223 -0.812 0.000 2.275 125 L HA 0.060 4.400 4.340 -0.001 0.000 0.215 125 L C 1.922 178.371 176.870 -0.701 0.000 1.119 125 L CA 1.401 55.677 54.840 -0.940 0.000 0.790 125 L CB -0.809 40.373 42.059 -1.462 0.000 0.919 125 L HN -0.057 nan 8.230 nan 0.000 0.443 126 T N -3.016 111.080 114.554 -0.763 0.000 3.100 126 T HA 0.213 4.562 4.350 -0.001 0.000 0.253 126 T C 0.409 174.888 174.700 -0.368 0.000 1.118 126 T CA -0.308 61.469 62.100 -0.538 0.000 1.058 126 T CB -0.634 67.951 68.868 -0.472 0.000 0.953 126 T HN 0.297 nan 8.240 nan 0.000 0.515 127 F N 1.264 121.145 119.950 -0.114 0.000 2.432 127 F HA 0.489 5.016 4.527 -0.001 0.000 0.329 127 F C 0.866 176.632 175.800 -0.055 0.000 1.076 127 F CA -1.320 56.641 58.000 -0.065 0.000 1.018 127 F CB 0.678 39.648 39.000 -0.051 0.000 1.201 127 F HN -0.038 nan 8.300 nan 0.000 0.489 128 N N 1.181 119.991 118.700 0.183 0.000 2.696 128 N HA -0.132 4.607 4.740 -0.001 0.000 0.256 128 N C -2.695 172.907 175.510 0.153 0.000 1.031 128 N CA -0.252 52.871 53.050 0.121 0.000 0.730 128 N CB -0.655 37.882 38.487 0.084 0.000 0.894 128 N HN 0.142 nan 8.380 nan 0.000 0.544 129 P HA 0.054 nan 4.420 nan 0.000 0.258 129 P C -2.434 174.951 177.300 0.143 0.000 1.172 129 P CA -0.413 62.741 63.100 0.089 0.000 0.762 129 P CB 0.319 32.066 31.700 0.078 0.000 0.764 130 P HA 0.345 nan 4.420 nan 0.000 0.279 130 P C -0.248 177.026 177.300 -0.043 0.000 1.276 130 P CA -0.403 62.685 63.100 -0.019 0.000 0.801 130 P CB 0.948 32.617 31.700 -0.051 0.000 1.127 131 I N 0.168 120.681 120.570 -0.095 0.000 2.404 131 I HA 0.293 4.463 4.170 -0.001 0.000 0.293 131 I C -0.433 175.928 176.117 0.407 0.000 0.992 131 I CA -0.822 60.541 61.300 0.104 0.000 1.149 131 I CB 1.143 39.161 38.000 0.029 0.000 1.315 131 I HN 0.235 nan 8.210 nan 0.000 0.446 132 Y N 4.001 124.454 120.300 0.255 0.000 2.328 132 Y HA 0.542 5.092 4.550 -0.000 0.000 0.336 132 Y C 0.572 176.552 175.900 0.134 0.000 0.960 132 Y CA -2.049 56.204 58.100 0.256 0.000 1.134 132 Y CB 2.030 40.578 38.460 0.146 0.000 1.166 132 Y HN 0.606 nan 8.280 nan 0.000 0.464 133 G N 4.795 113.618 108.800 0.038 0.000 3.213 133 G HA2 0.466 4.426 3.960 -0.001 0.000 0.263 133 G HA3 0.466 4.426 3.960 -0.001 0.000 0.263 133 G C -0.148 174.563 174.900 -0.314 0.000 0.829 133 G CA 0.084 45.025 45.100 -0.265 0.000 1.983 133 G HN 0.765 nan 8.290 nan 0.000 0.616 134 A N 1.176 123.727 122.820 -0.449 0.000 2.279 134 A HA 0.599 4.919 4.320 -0.001 0.000 0.303 134 A C 0.612 177.782 177.584 -0.690 0.000 1.108 134 A CA -0.400 51.235 52.037 -0.670 0.000 0.830 134 A CB 0.472 19.073 19.000 -0.666 0.000 1.106 134 A HN 0.501 nan 8.150 nan 0.000 0.493 135 D N -0.539 119.168 120.400 -1.155 0.000 2.723 135 D HA -0.124 4.515 4.640 -0.001 0.000 0.236 135 D C -0.386 175.199 176.300 -1.191 0.000 1.138 135 D CA 1.143 54.183 54.000 -1.600 0.000 0.676 135 D CB -1.985 38.137 40.800 -1.130 0.000 1.069 135 D HN 0.305 nan 8.370 nan 0.000 0.430 136 V N 1.120 120.564 119.914 -0.782 0.000 2.385 136 V HA 0.098 4.217 4.120 -0.001 0.000 0.269 136 V C 0.957 176.977 176.094 -0.123 0.000 1.043 136 V CA -0.854 61.249 62.300 -0.327 0.000 0.906 136 V CB 1.133 32.894 31.823 -0.104 0.000 0.995 136 V HN 0.146 nan 8.190 nan 0.000 0.467 137 N N 4.655 123.367 118.700 0.020 0.000 2.417 137 N HA 0.359 5.099 4.740 -0.001 0.000 0.272 137 N C 0.440 176.003 175.510 0.089 0.000 1.304 137 N CA 1.006 54.147 53.050 0.152 0.000 0.906 137 N CB 1.058 39.618 38.487 0.121 0.000 1.135 137 N HN 1.060 nan 8.380 nan 0.000 0.483 138 G N 0.788 109.647 108.800 0.098 0.000 2.336 138 G HA2 0.212 4.171 3.960 -0.001 0.000 0.300 138 G HA3 0.212 4.171 3.960 -0.001 0.000 0.300 138 G C -1.438 173.522 174.900 0.100 0.000 1.375 138 G CA -0.782 44.367 45.100 0.082 0.000 0.885 138 G HN 0.337 nan 8.290 nan 0.000 0.599 139 T N 0.128 114.748 114.554 0.111 0.000 2.907 139 T HA 0.596 4.946 4.350 -0.001 0.000 0.292 139 T C 1.012 175.799 174.700 0.146 0.000 1.043 139 T CA -0.663 61.542 62.100 0.175 0.000 1.003 139 T CB 2.110 71.085 68.868 0.178 0.000 1.084 139 T HN 0.436 nan 8.240 nan 0.000 0.483 140 L N -0.013 121.290 121.223 0.134 0.000 2.585 140 L HA 0.285 4.624 4.340 -0.001 0.000 0.226 140 L C -0.031 176.855 176.870 0.027 0.000 1.113 140 L CA -0.141 54.674 54.840 -0.042 0.000 0.876 140 L CB -0.037 41.758 42.059 -0.439 0.000 1.072 140 L HN 0.617 nan 8.230 nan 0.000 0.468 141 Y N 1.728 122.067 120.300 0.065 0.000 2.702 141 Y HA -0.073 4.476 4.550 -0.001 0.000 0.336 141 Y C 0.955 176.828 175.900 -0.045 0.000 1.235 141 Y CA 0.076 58.191 58.100 0.025 0.000 1.492 141 Y CB 0.096 38.582 38.460 0.043 0.000 1.308 141 Y HN 0.076 nan 8.280 nan 0.000 0.589 142 E N 1.731 121.932 120.200 0.002 0.000 2.354 142 E HA 0.139 4.488 4.350 -0.001 0.000 0.269 142 E C 1.190 177.768 176.600 -0.036 0.000 1.036 142 E CA 0.226 56.608 56.400 -0.029 0.000 0.876 142 E CB 0.826 30.483 29.700 -0.072 0.000 1.009 142 E HN 0.741 nan 8.360 nan 0.000 0.416 143 K N 3.038 123.473 120.400 0.058 0.000 2.089 143 K HA -0.220 4.100 4.320 -0.001 0.000 0.210 143 K C 1.648 178.277 176.600 0.048 0.000 1.048 143 K CA 2.356 58.681 56.287 0.062 0.000 0.926 143 K CB -1.215 31.338 32.500 0.088 0.000 0.714 143 K HN 0.758 nan 8.250 nan 0.000 0.448 144 H N -1.130 117.960 119.070 0.034 0.000 2.551 144 H HA 0.168 4.723 4.556 -0.000 0.000 0.266 144 H C 0.153 175.519 175.328 0.063 0.000 0.977 144 H CA 0.358 56.426 56.048 0.034 0.000 1.163 144 H CB -0.888 28.885 29.762 0.018 0.000 1.381 144 H HN 0.118 nan 8.280 nan 0.000 0.581 145 V N 3.686 123.375 119.914 -0.375 0.000 2.403 145 V HA -0.058 4.061 4.120 -0.001 0.000 0.265 145 V C 0.388 176.521 176.094 0.065 0.000 1.034 145 V CA 0.384 62.607 62.300 -0.129 0.000 1.036 145 V CB 0.800 32.597 31.823 -0.044 0.000 1.032 145 V HN 0.333 nan 8.190 nan 0.000 0.478 146 D N 2.945 123.413 120.400 0.113 0.000 2.360 146 D HA 0.093 4.732 4.640 -0.001 0.000 0.210 146 D C 0.447 176.790 176.300 0.072 0.000 1.047 146 D CA 0.254 54.295 54.000 0.069 0.000 0.854 146 D CB 0.586 41.423 40.800 0.061 0.000 0.936 146 D HN 0.639 nan 8.370 nan 0.000 0.514 147 E N -0.222 120.103 120.200 0.210 0.000 2.133 147 E HA 0.233 4.582 4.350 -0.001 0.000 0.274 147 E C -0.549 176.158 176.600 0.178 0.000 0.930 147 E CA -0.691 55.785 56.400 0.126 0.000 0.770 147 E CB 0.542 30.322 29.700 0.134 0.000 1.104 147 E HN -0.051 nan 8.360 nan 0.000 0.403 148 W N 1.684 122.681 121.300 -0.505 0.000 6.351 148 W HA -0.267 4.393 4.660 -0.001 0.000 0.403 148 W C 0.026 176.333 176.519 -0.354 0.000 1.540 148 W CA 0.255 57.232 57.345 -0.613 0.000 1.055 148 W CB -1.532 27.403 29.460 -0.875 0.000 2.721 148 W HN 0.467 nan 8.180 nan 0.000 1.542 149 N N 1.750 120.283 118.700 -0.277 0.000 2.415 149 N HA 0.123 4.862 4.740 -0.001 0.000 0.250 149 N C 1.310 176.405 175.510 -0.692 0.000 1.127 149 N CA 0.076 52.768 53.050 -0.597 0.000 0.945 149 N CB 0.188 38.477 38.487 -0.330 0.000 1.196 149 N HN 0.259 nan 8.380 nan 0.000 0.499 150 I N 1.914 121.993 120.570 -0.817 0.000 2.300 150 I HA -0.268 3.901 4.170 -0.001 0.000 0.252 150 I C 2.036 177.947 176.117 -0.343 0.000 1.119 150 I CA 1.398 62.431 61.300 -0.445 0.000 1.384 150 I CB -0.325 37.584 38.000 -0.153 0.000 1.062 150 I HN 0.532 nan 8.210 nan 0.000 0.426 151 G N 1.337 109.922 108.800 -0.359 0.000 2.534 151 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.217 151 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.217 151 G C 0.923 175.699 174.900 -0.206 0.000 1.128 151 G CA 0.016 44.988 45.100 -0.213 0.000 0.784 151 G HN 0.571 nan 8.290 nan 0.000 0.542 152 R N -0.541 119.795 120.500 -0.272 0.000 2.924 152 R HA 0.353 4.692 4.340 -0.001 0.000 0.233 152 R C 0.004 176.113 176.300 -0.319 0.000 1.685 152 R CA -0.437 55.521 56.100 -0.236 0.000 1.462 152 R CB -0.603 29.597 30.300 -0.166 0.000 1.542 152 R HN 0.084 nan 8.270 nan 0.000 0.667 153 L N 0.815 121.791 121.223 -0.411 0.000 2.418 153 L HA 0.164 4.503 4.340 -0.001 0.000 0.218 153 L C 0.511 177.141 176.870 -0.399 0.000 1.125 153 L CA 0.250 54.726 54.840 -0.607 0.000 0.835 153 L CB -0.200 41.289 42.059 -0.951 0.000 0.953 153 L HN 0.559 nan 8.230 nan 0.000 0.454 154 R N -0.540 119.811 120.500 -0.249 0.000 3.776 154 R HA -0.148 4.191 4.340 -0.001 0.000 0.312 154 R C 0.534 176.771 176.300 -0.105 0.000 1.181 154 R CA 0.786 56.797 56.100 -0.147 0.000 0.836 154 R CB -2.664 27.558 30.300 -0.129 0.000 1.324 154 R HN 0.527 nan 8.270 nan 0.000 0.501 155 T N -1.942 112.545 114.554 -0.112 0.000 2.732 155 T HA 0.404 4.754 4.350 -0.001 0.000 0.287 155 T C 1.723 176.430 174.700 0.012 0.000 0.993 155 T CA -0.212 61.859 62.100 -0.048 0.000 0.966 155 T CB 0.751 69.607 68.868 -0.020 0.000 1.047 155 T HN 0.342 nan 8.240 nan 0.000 0.527 156 I N -0.862 119.740 120.570 0.053 0.000 2.916 156 I HA 0.063 4.233 4.170 -0.001 0.000 0.267 156 I C 2.194 178.486 176.117 0.292 0.000 1.263 156 I CA 0.655 62.067 61.300 0.187 0.000 1.471 156 I CB -0.565 37.560 38.000 0.210 0.000 1.089 156 I HN 0.497 nan 8.210 nan 0.000 0.468 157 L N 1.501 122.790 121.223 0.110 0.000 2.187 157 L HA -0.233 4.107 4.340 -0.001 0.000 0.213 157 L C 1.794 178.745 176.870 0.136 0.000 1.100 157 L CA 1.791 56.679 54.840 0.081 0.000 0.765 157 L CB -0.604 41.391 42.059 -0.106 0.000 0.904 157 L HN 0.333 nan 8.230 nan 0.000 0.437 158 D N 0.049 120.495 120.400 0.078 0.000 2.239 158 D HA -0.230 4.410 4.640 -0.001 0.000 0.202 158 D C 2.191 178.525 176.300 0.057 0.000 0.993 158 D CA 1.010 55.036 54.000 0.044 0.000 0.874 158 D CB -0.199 40.609 40.800 0.013 0.000 0.922 158 D HN 0.367 nan 8.370 nan 0.000 0.464 159 L N -0.169 121.113 121.223 0.099 0.000 2.265 159 L HA -0.136 4.203 4.340 -0.001 0.000 0.215 159 L C 2.308 179.148 176.870 -0.049 0.000 1.117 159 L CA 0.264 55.095 54.840 -0.014 0.000 0.782 159 L CB -0.259 41.723 42.059 -0.129 0.000 0.914 159 L HN -0.015 nan 8.230 nan 0.000 0.441 160 V N -0.285 119.670 119.914 0.068 0.000 2.237 160 V HA -0.279 3.841 4.120 -0.001 0.000 0.245 160 V C 2.622 178.737 176.094 0.035 0.000 1.046 160 V CA 2.035 64.386 62.300 0.084 0.000 1.007 160 V CB -0.456 31.467 31.823 0.167 0.000 0.638 160 V HN 0.478 nan 8.190 nan 0.000 0.445 161 E N 0.350 120.567 120.200 0.027 0.000 2.072 161 E HA -0.251 4.099 4.350 -0.001 0.000 0.191 161 E C 2.224 178.822 176.600 -0.003 0.000 0.985 161 E CA 1.469 57.874 56.400 0.009 0.000 0.801 161 E CB -0.062 29.638 29.700 0.000 0.000 0.750 161 E HN 0.442 nan 8.360 nan 0.000 0.452 162 K N 1.219 121.613 120.400 -0.010 0.000 2.032 162 K HA -0.217 4.103 4.320 -0.001 0.000 0.209 162 K C 2.055 178.637 176.600 -0.031 0.000 1.048 162 K CA 2.029 58.302 56.287 -0.022 0.000 0.927 162 K CB -0.292 32.192 32.500 -0.027 0.000 0.712 162 K HN 0.035 nan 8.250 nan 0.000 0.441 163 E N -0.676 119.498 120.200 -0.043 0.000 2.107 163 E HA -0.093 4.257 4.350 -0.001 0.000 0.191 163 E C 1.427 178.015 176.600 -0.020 0.000 0.982 163 E CA 1.711 58.083 56.400 -0.048 0.000 0.809 163 E CB -0.025 29.627 29.700 -0.080 0.000 0.756 163 E HN 0.332 nan 8.360 nan 0.000 0.459 164 S N -2.538 113.159 115.700 -0.005 0.000 2.589 164 S HA 0.354 4.824 4.470 -0.001 0.000 0.235 164 S C 1.628 176.234 174.600 0.011 0.000 1.051 164 S CA 0.324 58.530 58.200 0.010 0.000 0.978 164 S CB 0.674 63.890 63.200 0.028 0.000 0.929 164 S HN 0.589 nan 8.310 nan 0.000 0.523 165 G N 1.570 110.374 108.800 0.007 0.000 2.179 165 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.260 165 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.260 165 G C 0.005 174.912 174.900 0.011 0.000 0.977 165 G CA 0.216 45.320 45.100 0.006 0.000 0.641 165 G HN 0.604 nan 8.290 nan 0.000 0.533 166 I N 2.289 122.870 120.570 0.019 0.000 2.436 166 I HA 0.273 4.443 4.170 -0.001 0.000 0.289 166 I C 0.546 176.673 176.117 0.017 0.000 1.083 166 I CA 0.188 61.503 61.300 0.024 0.000 1.372 166 I CB 1.086 39.109 38.000 0.040 0.000 1.408 166 I HN -0.012 nan 8.210 nan 0.000 0.516 167 T N 7.861 122.420 114.554 0.008 0.000 2.767 167 T HA 0.553 4.902 4.350 -0.001 0.000 0.288 167 T C -0.044 174.651 174.700 -0.008 0.000 0.963 167 T CA -0.233 61.863 62.100 -0.007 0.000 1.019 167 T CB 0.531 69.392 68.868 -0.011 0.000 0.923 167 T HN 0.269 nan 8.240 nan 0.000 0.468 168 I N 3.369 123.924 120.570 -0.025 0.000 2.390 168 I HA 0.258 4.427 4.170 -0.001 0.000 0.283 168 I C 0.464 176.520 176.117 -0.102 0.000 1.016 168 I CA -0.710 60.570 61.300 -0.034 0.000 1.151 168 I CB 1.388 39.380 38.000 -0.014 0.000 1.293 168 I HN 0.520 nan 8.210 nan 0.000 0.458 169 E N 4.728 124.862 120.200 -0.110 0.000 2.480 169 E HA 0.172 4.522 4.350 -0.001 0.000 0.258 169 E C 1.164 177.394 176.600 -0.617 0.000 0.984 169 E CA 0.960 57.218 56.400 -0.237 0.000 0.930 169 E CB 0.467 30.141 29.700 -0.043 0.000 0.936 169 E HN 0.952 nan 8.360 nan 0.000 0.466 170 G N 1.874 110.126 108.800 -0.914 0.000 2.225 170 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.254 170 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.254 170 G C 0.824 175.475 174.900 -0.416 0.000 0.988 170 G CA 0.360 44.774 45.100 -1.144 0.000 0.625 170 G HN 0.437 nan 8.290 nan 0.000 0.527 171 V N 1.227 120.975 119.914 -0.276 0.000 2.599 171 V HA 0.135 4.255 4.120 -0.001 0.000 0.237 171 V C 1.777 177.795 176.094 -0.126 0.000 1.081 171 V CA 1.925 64.137 62.300 -0.146 0.000 1.107 171 V CB -0.029 31.738 31.823 -0.094 0.000 0.808 171 V HN 0.638 nan 8.190 nan 0.000 0.486 172 N N 1.036 119.666 118.700 -0.116 0.000 2.275 172 N HA 0.085 4.824 4.740 -0.001 0.000 0.236 172 N C -0.014 175.434 175.510 -0.103 0.000 1.154 172 N CA 0.404 53.397 53.050 -0.094 0.000 0.866 172 N CB 0.207 38.660 38.487 -0.057 0.000 1.093 172 N HN 0.595 nan 8.380 nan 0.000 0.515 173 T N -3.630 110.840 114.554 -0.141 0.000 2.883 173 T HA 0.616 4.965 4.350 -0.001 0.000 0.301 173 T C -3.432 171.171 174.700 -0.162 0.000 1.158 173 T CA -1.764 60.259 62.100 -0.130 0.000 1.007 173 T CB 2.675 71.478 68.868 -0.109 0.000 1.186 173 T HN -0.199 nan 8.240 nan 0.000 0.499 174 P HA 0.410 nan 4.420 nan 0.000 0.281 174 P C -1.319 176.007 177.300 0.043 0.000 1.249 174 P CA -0.597 62.488 63.100 -0.025 0.000 0.810 174 P CB 0.493 32.212 31.700 0.032 0.000 1.008 175 Y N 0.282 120.558 120.300 -0.039 0.000 2.485 175 Y HA 0.488 5.037 4.550 -0.001 0.000 0.345 175 Y C 0.105 175.871 175.900 -0.223 0.000 0.998 175 Y CA -1.322 56.665 58.100 -0.187 0.000 1.059 175 Y CB 1.969 40.247 38.460 -0.304 0.000 1.234 175 Y HN 0.025 nan 8.280 nan 0.000 0.461 176 L N 3.225 124.315 121.223 -0.222 0.000 2.325 176 L HA 0.449 4.789 4.340 -0.001 0.000 0.278 176 L C -1.574 174.876 176.870 -0.701 0.000 1.023 176 L CA -0.924 53.717 54.840 -0.332 0.000 0.811 176 L CB 1.488 43.407 42.059 -0.233 0.000 1.249 176 L HN 0.538 nan 8.230 nan 0.000 0.431 177 Y N 1.629 121.618 120.300 -0.518 0.000 2.326 177 Y HA 0.431 4.980 4.550 -0.000 0.000 0.329 177 Y C -0.698 174.812 175.900 -0.649 0.000 0.973 177 Y CA -0.536 57.245 58.100 -0.532 0.000 1.162 177 Y CB 1.355 39.575 38.460 -0.400 0.000 1.147 177 Y HN 0.253 nan 8.280 nan 0.000 0.456 178 F N 2.209 122.050 119.950 -0.183 0.000 2.361 178 F HA 0.618 5.145 4.527 -0.000 0.000 0.364 178 F C 0.887 176.769 175.800 0.136 0.000 1.120 178 F CA -0.794 57.084 58.000 -0.204 0.000 1.102 178 F CB 1.126 39.796 39.000 -0.549 0.000 1.183 178 F HN 0.575 nan 8.300 nan 0.000 0.476 179 G N 3.862 112.924 108.800 0.435 0.000 2.461 179 G HA2 0.722 4.682 3.960 -0.001 0.000 0.329 179 G HA3 0.722 4.682 3.960 -0.001 0.000 0.329 179 G C -0.835 174.443 174.900 0.630 0.000 1.170 179 G CA -0.880 44.526 45.100 0.510 0.000 0.935 179 G HN 0.647 nan 8.290 nan 0.000 0.492 180 M N 0.072 119.928 119.600 0.427 0.000 2.704 180 M HA 0.529 5.009 4.480 -0.001 0.000 0.284 180 M C -0.451 176.008 176.300 0.266 0.000 1.275 180 M CA -1.217 54.292 55.300 0.350 0.000 0.811 180 M CB 2.280 34.983 32.600 0.173 0.000 1.741 180 M HN 0.656 nan 8.290 nan 0.000 0.458 181 W N 2.950 124.336 121.300 0.144 0.000 2.409 181 W HA -0.001 4.658 4.660 -0.001 0.000 0.338 181 W C 0.047 176.607 176.519 0.067 0.000 1.273 181 W CA 1.006 58.419 57.345 0.113 0.000 1.299 181 W CB 0.421 29.947 29.460 0.110 0.000 1.192 181 W HN 1.043 nan 8.180 nan 0.000 0.565 182 K N 1.839 121.771 120.400 -0.779 0.000 3.512 182 K HA -0.217 4.103 4.320 -0.001 0.000 0.309 182 K C 0.355 176.681 176.600 -0.456 0.000 1.350 182 K CA 1.407 57.090 56.287 -1.006 0.000 0.960 182 K CB -1.632 30.010 32.500 -1.429 0.000 1.290 182 K HN 0.675 nan 8.250 nan 0.000 0.454 183 T N -0.280 114.067 114.554 -0.344 0.000 2.901 183 T HA 0.453 4.803 4.350 -0.001 0.000 0.301 183 T C 0.171 174.620 174.700 -0.419 0.000 1.012 183 T CA -0.041 61.803 62.100 -0.427 0.000 1.135 183 T CB 1.471 69.904 68.868 -0.726 0.000 0.936 183 T HN 0.223 nan 8.240 nan 0.000 0.539 184 S N 2.096 117.612 115.700 -0.308 0.000 2.566 184 S HA 0.760 5.230 4.470 -0.001 0.000 0.298 184 S C -0.683 173.908 174.600 -0.016 0.000 1.083 184 S CA -1.231 56.850 58.200 -0.199 0.000 0.978 184 S CB 1.067 64.177 63.200 -0.150 0.000 1.073 184 S HN 0.852 nan 8.310 nan 0.000 0.491 185 F N -0.115 119.743 119.950 -0.154 0.000 2.449 185 F HA 0.897 5.424 4.527 -0.000 0.000 0.342 185 F C 0.179 175.941 175.800 -0.064 0.000 1.127 185 F CA -1.341 56.609 58.000 -0.083 0.000 0.975 185 F CB 0.424 39.354 39.000 -0.117 0.000 1.146 185 F HN 0.773 nan 8.300 nan 0.000 0.444 186 A N 3.301 126.160 122.820 0.066 0.000 2.386 186 A HA 0.227 4.547 4.320 -0.001 0.000 0.246 186 A C -0.765 176.931 177.584 0.187 0.000 1.089 186 A CA -0.592 51.485 52.037 0.067 0.000 0.790 186 A CB 0.215 19.290 19.000 0.125 0.000 1.042 186 A HN 0.906 nan 8.150 nan 0.000 0.497 187 W N 2.152 123.571 121.300 0.199 0.000 2.397 187 W HA 0.353 5.013 4.660 -0.000 0.000 0.327 187 W C 0.842 177.529 176.519 0.279 0.000 1.421 187 W CA 1.445 58.906 57.345 0.192 0.000 1.288 187 W CB 0.215 29.725 29.460 0.084 0.000 1.312 187 W HN 0.773 nan 8.180 nan 0.000 0.559 188 H N 0.570 119.837 119.070 0.328 0.000 3.037 188 H HA 0.435 4.991 4.556 -0.000 0.000 0.336 188 H C -0.631 174.545 175.328 -0.253 0.000 1.323 188 H CA -0.921 55.205 56.048 0.129 0.000 1.159 188 H CB 0.654 30.436 29.762 0.034 0.000 1.882 188 H HN 0.232 nan 8.280 nan 0.000 0.535 189 T N -0.628 113.646 114.554 -0.466 0.000 2.912 189 T HA 0.320 4.669 4.350 -0.001 0.000 0.280 189 T C 0.178 174.868 174.700 -0.017 0.000 0.989 189 T CA -0.933 60.894 62.100 -0.455 0.000 0.995 189 T CB 1.694 70.228 68.868 -0.556 0.000 1.077 189 T HN 0.504 nan 8.240 nan 0.000 0.531 190 E N 1.270 121.511 120.200 0.068 0.000 2.408 190 E HA 0.123 4.473 4.350 -0.001 0.000 0.259 190 E C -0.042 176.631 176.600 0.122 0.000 1.110 190 E CA -0.294 56.196 56.400 0.150 0.000 0.929 190 E CB 0.253 29.995 29.700 0.070 0.000 0.971 190 E HN 0.607 nan 8.360 nan 0.000 0.438 191 D N 2.298 122.769 120.400 0.119 0.000 2.525 191 D HA -0.094 4.546 4.640 -0.001 0.000 0.235 191 D C 0.989 177.371 176.300 0.138 0.000 1.137 191 D CA 0.538 54.608 54.000 0.117 0.000 0.868 191 D CB 0.392 41.247 40.800 0.092 0.000 1.180 191 D HN 0.269 nan 8.370 nan 0.000 0.465 192 M N 1.113 120.832 119.600 0.198 0.000 2.811 192 M HA -0.254 4.225 4.480 -0.001 0.000 0.183 192 M C -0.254 176.310 176.300 0.439 0.000 0.618 192 M CA 0.694 56.185 55.300 0.318 0.000 0.633 192 M CB -1.931 30.924 32.600 0.425 0.000 2.305 192 M HN 0.516 nan 8.290 nan 0.000 0.472 193 D N -0.082 120.489 120.400 0.284 0.000 2.708 193 D HA -0.180 4.459 4.640 -0.001 0.000 0.236 193 D C 0.266 176.725 176.300 0.266 0.000 1.146 193 D CA 0.778 54.931 54.000 0.255 0.000 0.662 193 D CB -1.229 39.765 40.800 0.323 0.000 1.059 193 D HN 0.527 nan 8.370 nan 0.000 0.428 194 L N -0.594 120.666 121.223 0.062 0.000 2.475 194 L HA 0.153 4.493 4.340 -0.001 0.000 0.250 194 L C 1.194 177.856 176.870 -0.347 0.000 1.224 194 L CA -0.362 54.271 54.840 -0.346 0.000 0.821 194 L CB 0.192 41.964 42.059 -0.477 0.000 1.141 194 L HN -0.035 nan 8.230 nan 0.000 0.494 195 Y N -0.460 119.435 120.300 -0.676 0.000 2.314 195 Y HA 0.245 4.795 4.550 -0.000 0.000 0.334 195 Y C 0.683 176.170 175.900 -0.688 0.000 1.266 195 Y CA -0.348 57.233 58.100 -0.864 0.000 1.391 195 Y CB 0.884 38.237 38.460 -1.844 0.000 1.306 195 Y HN 0.508 nan 8.280 nan 0.000 0.558 196 S N 1.964 117.499 115.700 -0.276 0.000 2.599 196 S HA 0.728 5.198 4.470 -0.001 0.000 0.294 196 S C -1.107 173.613 174.600 0.201 0.000 1.094 196 S CA -0.941 57.246 58.200 -0.022 0.000 0.931 196 S CB 1.905 65.133 63.200 0.047 0.000 1.093 196 S HN 0.670 nan 8.310 nan 0.000 0.488 197 I N 1.942 122.709 120.570 0.328 0.000 2.474 197 I HA 0.524 4.694 4.170 -0.001 0.000 0.294 197 I C -1.300 174.983 176.117 0.277 0.000 1.005 197 I CA -0.617 60.876 61.300 0.321 0.000 1.113 197 I CB 1.517 39.662 38.000 0.242 0.000 1.289 197 I HN 0.832 nan 8.210 nan 0.000 0.436 198 N N 6.752 125.628 118.700 0.293 0.000 2.410 198 N HA 0.227 4.967 4.740 -0.001 0.000 0.287 198 N C -2.182 173.488 175.510 0.266 0.000 1.044 198 N CA -0.307 52.895 53.050 0.254 0.000 0.881 198 N CB 1.793 40.421 38.487 0.236 0.000 1.405 198 N HN 0.600 nan 8.380 nan 0.000 0.490 199 Y N 3.940 124.264 120.300 0.040 0.000 2.328 199 Y HA 0.463 5.013 4.550 -0.001 0.000 0.336 199 Y C -1.008 174.678 175.900 -0.357 0.000 0.960 199 Y CA -0.992 56.934 58.100 -0.289 0.000 1.134 199 Y CB 1.012 39.215 38.460 -0.429 0.000 1.166 199 Y HN 0.449 nan 8.280 nan 0.000 0.464 200 L N 7.445 128.108 121.223 -0.932 0.000 2.312 200 L HA 0.238 4.578 4.340 -0.001 0.000 0.287 200 L C 0.977 177.236 176.870 -1.018 0.000 1.091 200 L CA 0.361 54.752 54.840 -0.749 0.000 0.846 200 L CB -0.290 41.476 42.059 -0.489 0.000 1.219 200 L HN 0.829 nan 8.230 nan 0.000 0.439 201 H N 5.049 123.716 119.070 -0.672 0.000 2.319 201 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 201 H C -0.061 174.961 175.328 -0.510 0.000 1.092 201 H CA 2.082 57.848 56.048 -0.470 0.000 1.302 201 H CB 0.064 29.574 29.762 -0.419 0.000 1.373 201 H HN 0.599 nan 8.280 nan 0.000 0.497 202 F N -3.139 116.561 119.950 -0.417 0.000 2.741 202 F HA 0.532 5.059 4.527 -0.000 0.000 0.311 202 F C 0.264 175.891 175.800 -0.288 0.000 1.149 202 F CA -0.406 57.375 58.000 -0.365 0.000 0.930 202 F CB 0.907 39.628 39.000 -0.464 0.000 1.312 202 F HN 0.352 nan 8.300 nan 0.000 0.450 203 G N 0.787 109.672 108.800 0.143 0.000 2.447 203 G HA2 0.179 4.139 3.960 -0.001 0.000 0.220 203 G HA3 0.179 4.139 3.960 -0.001 0.000 0.220 203 G C -1.414 173.505 174.900 0.031 0.000 1.261 203 G CA -0.603 44.559 45.100 0.104 0.000 1.000 203 G HN 0.868 nan 8.290 nan 0.000 0.515 204 E N 1.088 121.327 120.200 0.066 0.000 2.374 204 E HA 0.454 4.804 4.350 -0.001 0.000 0.260 204 E C -2.060 174.511 176.600 -0.049 0.000 1.101 204 E CA -1.387 55.062 56.400 0.082 0.000 0.907 204 E CB 0.204 30.035 29.700 0.218 0.000 1.014 204 E HN 0.278 nan 8.360 nan 0.000 0.427 205 P HA 0.037 nan 4.420 nan 0.000 0.270 205 P C -0.426 176.611 177.300 -0.438 0.000 1.223 205 P CA 0.165 63.014 63.100 -0.418 0.000 0.785 205 P CB 0.491 31.773 31.700 -0.697 0.000 0.923 206 K N 1.249 121.469 120.400 -0.299 0.000 2.358 206 K HA 0.420 4.739 4.320 -0.001 0.000 0.260 206 K C -0.837 175.633 176.600 -0.218 0.000 0.956 206 K CA -0.356 55.797 56.287 -0.223 0.000 0.834 206 K CB 0.666 33.095 32.500 -0.118 0.000 1.102 206 K HN 0.323 nan 8.250 nan 0.000 0.431 207 S N 2.996 118.428 115.700 -0.447 0.000 2.541 207 S HA 0.458 4.927 4.470 -0.001 0.000 0.283 207 S C -1.347 172.924 174.600 -0.548 0.000 1.196 207 S CA -0.582 57.343 58.200 -0.458 0.000 1.062 207 S CB 0.423 63.242 63.200 -0.635 0.000 1.009 207 S HN 0.446 nan 8.310 nan 0.000 0.502 208 W N 1.606 122.646 121.300 -0.432 0.000 2.819 208 W HA 0.577 5.237 4.660 -0.001 0.000 0.337 208 W C -1.142 175.136 176.519 -0.402 0.000 1.077 208 W CA -0.656 56.520 57.345 -0.281 0.000 1.226 208 W CB 0.766 30.209 29.460 -0.029 0.000 1.419 208 W HN 0.555 nan 8.180 nan 0.000 0.502 209 Y N 1.505 121.925 120.300 0.200 0.000 2.429 209 Y HA 0.614 5.164 4.550 -0.001 0.000 0.342 209 Y C 0.463 176.584 175.900 0.368 0.000 1.004 209 Y CA -0.966 57.306 58.100 0.288 0.000 1.075 209 Y CB 2.205 40.771 38.460 0.177 0.000 1.214 209 Y HN 0.302 nan 8.280 nan 0.000 0.455 210 S N 0.667 116.785 115.700 0.696 0.000 2.549 210 S HA 0.830 5.299 4.470 -0.001 0.000 0.280 210 S C -1.601 173.392 174.600 0.655 0.000 1.109 210 S CA -0.830 57.760 58.200 0.649 0.000 0.905 210 S CB 1.659 65.123 63.200 0.439 0.000 1.081 210 S HN 0.356 nan 8.310 nan 0.000 0.477 211 V N 2.834 123.091 119.914 0.572 0.000 2.448 211 V HA 0.504 4.624 4.120 -0.001 0.000 0.295 211 V C -2.499 173.764 176.094 0.280 0.000 1.025 211 V CA -2.198 60.323 62.300 0.367 0.000 0.859 211 V CB 1.535 33.477 31.823 0.198 0.000 0.988 211 V HN 0.781 nan 8.190 nan 0.000 0.431 212 P HA 0.095 nan 4.420 nan 0.000 0.264 212 P C -2.090 175.264 177.300 0.091 0.000 1.183 212 P CA -0.816 62.384 63.100 0.168 0.000 0.763 212 P CB 0.167 32.009 31.700 0.236 0.000 0.807 213 P HA -0.227 nan 4.420 nan 0.000 0.216 213 P C 1.170 178.268 177.300 -0.337 0.000 1.154 213 P CA 1.616 64.658 63.100 -0.097 0.000 0.865 213 P CB -0.163 31.505 31.700 -0.054 0.000 0.789 214 E N -1.936 118.069 120.200 -0.324 0.000 2.273 214 E HA -0.215 4.135 4.350 -0.001 0.000 0.198 214 E C 1.171 177.512 176.600 -0.432 0.000 1.002 214 E CA 0.949 57.142 56.400 -0.344 0.000 0.828 214 E CB -0.297 29.179 29.700 -0.374 0.000 0.747 214 E HN 0.529 nan 8.360 nan 0.000 0.491 215 H N -2.146 116.939 119.070 0.025 0.000 2.784 215 H HA 0.195 4.751 4.556 -0.001 0.000 0.273 215 H C 1.797 177.154 175.328 0.047 0.000 1.112 215 H CA 0.509 56.583 56.048 0.044 0.000 1.162 215 H CB 0.636 30.418 29.762 0.034 0.000 1.586 215 H HN 0.185 nan 8.280 nan 0.000 0.548 216 G N 2.121 111.018 108.800 0.161 0.000 2.513 216 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.219 216 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.219 216 G C 1.821 176.826 174.900 0.175 0.000 1.160 216 G CA 0.541 45.723 45.100 0.137 0.000 0.767 216 G HN 0.170 nan 8.290 nan 0.000 0.571 217 K N 0.352 120.929 120.400 0.295 0.000 2.147 217 K HA -0.070 4.250 4.320 -0.001 0.000 0.205 217 K C 2.392 179.034 176.600 0.069 0.000 1.049 217 K CA 1.168 57.574 56.287 0.198 0.000 0.936 217 K CB -0.329 32.271 32.500 0.166 0.000 0.722 217 K HN 0.451 nan 8.250 nan 0.000 0.446 218 R N 0.959 121.496 120.500 0.062 0.000 2.073 218 R HA -0.101 4.238 4.340 -0.001 0.000 0.234 218 R C 2.319 178.570 176.300 -0.081 0.000 1.134 218 R CA 1.065 57.174 56.100 0.015 0.000 0.952 218 R CB -0.517 29.827 30.300 0.073 0.000 0.850 218 R HN 0.078 nan 8.270 nan 0.000 0.433 219 L N 1.437 122.564 121.223 -0.160 0.000 2.042 219 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 219 L C 1.794 178.453 176.870 -0.352 0.000 1.076 219 L CA 1.992 56.626 54.840 -0.344 0.000 0.749 219 L CB -0.381 41.332 42.059 -0.577 0.000 0.893 219 L HN 0.319 nan 8.230 nan 0.000 0.432 220 E N -1.232 118.791 120.200 -0.296 0.000 2.051 220 E HA -0.263 4.087 4.350 -0.001 0.000 0.192 220 E C 2.383 178.928 176.600 -0.091 0.000 0.991 220 E CA 1.293 57.569 56.400 -0.206 0.000 0.799 220 E CB -0.212 29.451 29.700 -0.061 0.000 0.748 220 E HN 0.322 nan 8.360 nan 0.000 0.449 221 R N 0.702 121.162 120.500 -0.068 0.000 2.091 221 R HA -0.155 4.185 4.340 -0.001 0.000 0.238 221 R C 2.325 178.553 176.300 -0.120 0.000 1.136 221 R CA 1.358 57.422 56.100 -0.061 0.000 0.959 221 R CB -1.088 29.182 30.300 -0.050 0.000 0.856 221 R HN 0.276 nan 8.270 nan 0.000 0.437 222 L N 0.386 121.509 121.223 -0.168 0.000 2.005 222 L HA 0.147 4.487 4.340 -0.001 0.000 0.207 222 L C 2.613 179.388 176.870 -0.158 0.000 1.072 222 L CA 2.454 57.134 54.840 -0.267 0.000 0.744 222 L CB -1.093 40.817 42.059 -0.249 0.000 0.895 222 L HN 0.364 nan 8.230 nan 0.000 0.433 223 A N -0.508 122.304 122.820 -0.014 0.000 1.892 223 A HA -0.288 4.032 4.320 -0.001 0.000 0.218 223 A C 2.348 180.224 177.584 0.486 0.000 1.188 223 A CA 2.270 54.467 52.037 0.266 0.000 0.631 223 A CB -0.622 18.422 19.000 0.072 0.000 0.822 223 A HN 0.525 nan 8.150 nan 0.000 0.447 224 K N -1.042 119.543 120.400 0.308 0.000 2.097 224 K HA -0.092 4.228 4.320 -0.001 0.000 0.206 224 K C 2.114 178.754 176.600 0.068 0.000 1.049 224 K CA 1.034 57.499 56.287 0.297 0.000 0.933 224 K CB -0.404 32.210 32.500 0.191 0.000 0.717 224 K HN 0.493 nan 8.250 nan 0.000 0.442 225 G N 0.219 108.962 108.800 -0.096 0.000 2.402 225 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 225 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.216 225 G C 1.278 175.977 174.900 -0.336 0.000 1.162 225 G CA 0.381 45.318 45.100 -0.272 0.000 0.777 225 G HN 0.184 nan 8.290 nan 0.000 0.539 226 F N -0.765 119.026 119.950 -0.265 0.000 2.367 226 F HA 0.282 4.808 4.527 -0.001 0.000 0.298 226 F C 0.481 175.818 175.800 -0.772 0.000 1.094 226 F CA 0.100 57.777 58.000 -0.538 0.000 1.409 226 F CB 0.274 38.862 39.000 -0.687 0.000 1.064 226 F HN -0.025 nan 8.300 nan 0.000 0.528 227 F N 0.531 120.520 119.950 0.065 0.000 2.531 227 F HA 0.297 4.823 4.527 -0.000 0.000 0.333 227 F C -1.856 173.800 175.800 -0.241 0.000 1.292 227 F CA -2.056 55.862 58.000 -0.136 0.000 1.184 227 F CB 0.295 39.106 39.000 -0.314 0.000 1.426 227 F HN -0.228 nan 8.300 nan 0.000 0.559 228 P HA -0.044 nan 4.420 nan 0.000 0.225 228 P C 1.720 178.985 177.300 -0.057 0.000 1.156 228 P CA 1.025 64.097 63.100 -0.046 0.000 0.787 228 P CB 0.353 32.028 31.700 -0.043 0.000 0.802 229 G N 0.580 109.352 108.800 -0.047 0.000 2.433 229 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.216 229 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.216 229 G C 1.721 176.566 174.900 -0.092 0.000 1.186 229 G CA 0.909 45.985 45.100 -0.040 0.000 0.779 229 G HN 0.215 nan 8.290 nan 0.000 0.543 230 S N 1.134 116.705 115.700 -0.215 0.000 2.399 230 S HA -0.018 4.452 4.470 -0.001 0.000 0.231 230 S C 2.667 177.040 174.600 -0.378 0.000 1.022 230 S CA 1.159 59.118 58.200 -0.401 0.000 0.983 230 S CB -0.276 62.394 63.200 -0.882 0.000 0.803 230 S HN 0.587 nan 8.310 nan 0.000 0.480 231 A N 0.752 123.374 122.820 -0.330 0.000 1.968 231 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 231 A C 2.088 179.705 177.584 0.055 0.000 1.169 231 A CA 1.182 53.230 52.037 0.018 0.000 0.638 231 A CB -0.468 18.596 19.000 0.107 0.000 0.812 231 A HN 0.383 nan 8.150 nan 0.000 0.446 232 Q N -0.029 119.775 119.800 0.007 0.000 2.123 232 Q HA -0.044 4.296 4.340 -0.001 0.000 0.199 232 Q C 2.185 178.211 176.000 0.045 0.000 0.966 232 Q CA 1.881 57.700 55.803 0.027 0.000 0.845 232 Q CB -0.103 28.642 28.738 0.011 0.000 0.907 232 Q HN 0.622 nan 8.270 nan 0.000 0.439 233 S N -1.618 114.109 115.700 0.044 0.000 2.446 233 S HA 0.074 4.544 4.470 -0.001 0.000 0.225 233 S C 0.385 175.056 174.600 0.118 0.000 1.016 233 S CA 0.172 58.415 58.200 0.072 0.000 0.943 233 S CB 0.328 63.571 63.200 0.072 0.000 0.786 233 S HN 0.414 nan 8.310 nan 0.000 0.508 234 C N 1.236 120.623 119.300 0.146 0.000 2.608 234 C HA 0.413 4.872 4.460 -0.001 0.000 0.325 234 C C 1.237 176.343 174.990 0.193 0.000 1.147 234 C CA -0.777 58.356 59.018 0.192 0.000 1.359 234 C CB 1.404 29.308 27.740 0.272 0.000 1.912 234 C HN 0.528 nan 8.230 nan 0.000 0.466 235 E N 2.258 122.551 120.200 0.154 0.000 2.268 235 E HA 0.022 4.372 4.350 -0.001 0.000 0.195 235 E C 0.816 177.494 176.600 0.130 0.000 0.995 235 E CA 1.037 57.517 56.400 0.134 0.000 0.836 235 E CB 0.225 29.989 29.700 0.106 0.000 0.763 235 E HN 0.728 nan 8.360 nan 0.000 0.491 236 A N 0.079 122.968 122.820 0.115 0.000 3.415 236 A HA 0.169 4.489 4.320 -0.001 0.000 0.244 236 A C 0.299 177.826 177.584 -0.095 0.000 0.988 236 A CA -0.591 51.469 52.037 0.038 0.000 0.991 236 A CB -0.844 18.203 19.000 0.079 0.000 1.240 236 A HN 0.357 nan 8.150 nan 0.000 0.541 237 F N -0.890 118.945 119.950 -0.193 0.000 2.333 237 F HA -0.014 4.512 4.527 -0.001 0.000 0.300 237 F C 1.077 176.593 175.800 -0.473 0.000 1.083 237 F CA 1.051 58.715 58.000 -0.560 0.000 1.395 237 F CB -0.496 38.312 39.000 -0.320 0.000 1.056 237 F HN 0.284 nan 8.300 nan 0.000 0.529 238 L N 0.438 121.281 121.223 -0.633 0.000 2.362 238 L HA -0.039 4.301 4.340 -0.001 0.000 0.219 238 L C 2.421 179.280 176.870 -0.019 0.000 1.134 238 L CA 0.813 55.474 54.840 -0.299 0.000 0.807 238 L CB -0.584 41.361 42.059 -0.191 0.000 0.927 238 L HN 0.158 nan 8.230 nan 0.000 0.447 239 R N -0.831 119.651 120.500 -0.029 0.000 2.280 239 R HA -0.085 4.255 4.340 -0.001 0.000 0.207 239 R C 1.669 178.088 176.300 0.197 0.000 1.043 239 R CA 0.606 56.769 56.100 0.105 0.000 1.006 239 R CB -0.325 30.051 30.300 0.126 0.000 0.885 239 R HN 0.594 nan 8.270 nan 0.000 0.467 240 H N 0.780 119.902 119.070 0.088 0.000 2.545 240 H HA 0.044 4.599 4.556 -0.000 0.000 0.282 240 H C 0.210 175.559 175.328 0.036 0.000 1.020 240 H CA -0.022 56.065 56.048 0.064 0.000 1.243 240 H CB 0.098 29.901 29.762 0.069 0.000 1.377 240 H HN -0.025 nan 8.280 nan 0.000 0.581 241 K N -0.374 120.116 120.400 0.150 0.000 3.077 241 K HA -0.235 4.085 4.320 -0.001 0.000 0.264 241 K C 0.229 176.874 176.600 0.075 0.000 1.008 241 K CA 0.587 56.927 56.287 0.088 0.000 0.740 241 K CB -1.019 31.478 32.500 -0.005 0.000 1.273 241 K HN 0.456 nan 8.250 nan 0.000 0.477 242 M N -0.867 118.774 119.600 0.068 0.000 2.337 242 M HA 0.014 4.494 4.480 -0.001 0.000 0.256 242 M C -0.028 176.264 176.300 -0.013 0.000 1.075 242 M CA 0.392 55.681 55.300 -0.019 0.000 1.024 242 M CB 1.026 33.560 32.600 -0.109 0.000 1.429 242 M HN -0.011 nan 8.290 nan 0.000 0.497 243 T N 2.636 117.227 114.554 0.063 0.000 2.743 243 T HA 0.572 4.922 4.350 -0.001 0.000 0.292 243 T C -0.370 174.519 174.700 0.315 0.000 0.972 243 T CA -0.295 61.866 62.100 0.103 0.000 0.967 243 T CB 0.950 69.856 68.868 0.063 0.000 0.926 243 T HN 0.101 nan 8.240 nan 0.000 0.459 244 L N 4.634 126.083 121.223 0.377 0.000 2.307 244 L HA 0.666 5.006 4.340 -0.001 0.000 0.284 244 L C -0.402 176.843 176.870 0.626 0.000 1.023 244 L CA -0.872 54.294 54.840 0.543 0.000 0.810 244 L CB 1.295 43.631 42.059 0.463 0.000 1.231 244 L HN 0.526 nan 8.230 nan 0.000 0.423 245 I N 2.087 123.063 120.570 0.677 0.000 2.500 245 I HA 0.175 4.345 4.170 -0.001 0.000 0.286 245 I C 0.227 176.364 176.117 0.033 0.000 1.063 245 I CA -0.373 61.092 61.300 0.274 0.000 1.062 245 I CB 2.251 40.253 38.000 0.003 0.000 1.223 245 I HN 0.670 nan 8.210 nan 0.000 0.435 246 S N 7.002 122.383 115.700 -0.531 0.000 2.579 246 S HA 0.299 4.768 4.470 -0.001 0.000 0.275 246 S C -1.452 172.624 174.600 -0.874 0.000 1.345 246 S CA -0.780 56.573 58.200 -1.412 0.000 1.031 246 S CB 0.815 63.144 63.200 -1.452 0.000 0.892 246 S HN 0.497 nan 8.310 nan 0.000 0.529 247 P HA -0.101 nan 4.420 nan 0.000 0.218 247 P C 1.585 178.597 177.300 -0.479 0.000 1.148 247 P CA 1.034 63.593 63.100 -0.901 0.000 0.822 247 P CB -0.095 31.259 31.700 -0.577 0.000 0.784 248 L N -1.855 119.160 121.223 -0.347 0.000 2.093 248 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 248 L C 2.740 179.524 176.870 -0.144 0.000 1.085 248 L CA 1.181 55.922 54.840 -0.165 0.000 0.755 248 L CB -0.764 41.206 42.059 -0.147 0.000 0.904 248 L HN -0.020 nan 8.230 nan 0.000 0.435 249 M N -0.123 119.350 119.600 -0.212 0.000 2.159 249 M HA -0.169 4.311 4.480 -0.001 0.000 0.263 249 M C 2.042 178.349 176.300 0.011 0.000 1.063 249 M CA 1.812 57.060 55.300 -0.086 0.000 1.110 249 M CB -0.320 32.175 32.600 -0.175 0.000 1.374 249 M HN 0.079 nan 8.290 nan 0.000 0.411 250 L N -0.988 120.141 121.223 -0.156 0.000 2.056 250 L HA -0.217 4.123 4.340 -0.001 0.000 0.207 250 L C 2.329 179.236 176.870 0.062 0.000 1.078 250 L CA 1.199 55.973 54.840 -0.110 0.000 0.749 250 L CB -0.803 41.033 42.059 -0.372 0.000 0.901 250 L HN 0.271 nan 8.230 nan 0.000 0.433 251 K N 0.532 120.994 120.400 0.102 0.000 2.009 251 K HA -0.252 4.068 4.320 -0.001 0.000 0.210 251 K C 2.157 178.770 176.600 0.021 0.000 1.049 251 K CA 1.556 57.933 56.287 0.150 0.000 0.929 251 K CB -0.157 32.436 32.500 0.155 0.000 0.714 251 K HN 0.116 nan 8.250 nan 0.000 0.440 252 K N 0.087 120.458 120.400 -0.047 0.000 2.127 252 K HA -0.199 4.120 4.320 -0.001 0.000 0.208 252 K C 1.013 177.358 176.600 -0.426 0.000 1.047 252 K CA 1.652 57.804 56.287 -0.225 0.000 0.927 252 K CB -0.026 32.326 32.500 -0.246 0.000 0.716 252 K HN 0.210 nan 8.250 nan 0.000 0.450 253 Y N -0.619 119.675 120.300 -0.010 0.000 2.555 253 Y HA 0.243 4.792 4.550 -0.000 0.000 0.259 253 Y C 0.918 176.800 175.900 -0.030 0.000 1.179 253 Y CA 0.081 58.166 58.100 -0.025 0.000 1.230 253 Y CB 1.135 39.577 38.460 -0.031 0.000 1.146 253 Y HN 0.238 nan 8.280 nan 0.000 0.526 254 G N 1.540 110.370 108.800 0.052 0.000 2.273 254 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.280 254 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.280 254 G C -0.132 174.779 174.900 0.018 0.000 1.047 254 G CA 0.104 45.219 45.100 0.025 0.000 0.869 254 G HN 0.391 nan 8.290 nan 0.000 0.502 255 I N 1.163 121.762 120.570 0.049 0.000 2.352 255 I HA 0.302 4.472 4.170 -0.001 0.000 0.290 255 I C -1.769 174.401 176.117 0.088 0.000 1.036 255 I CA -2.343 58.966 61.300 0.015 0.000 1.336 255 I CB 1.242 39.226 38.000 -0.027 0.000 1.407 255 I HN -0.100 nan 8.210 nan 0.000 0.497 256 P HA 0.298 nan 4.420 nan 0.000 0.275 256 P C -0.978 176.420 177.300 0.163 0.000 1.227 256 P CA -0.045 63.017 63.100 -0.063 0.000 0.781 256 P CB 0.448 31.956 31.700 -0.320 0.000 0.906 257 F N -0.588 119.394 119.950 0.052 0.000 2.741 257 F HA 0.773 5.300 4.527 -0.001 0.000 0.313 257 F C -1.636 174.277 175.800 0.188 0.000 1.153 257 F CA -0.970 57.130 58.000 0.167 0.000 0.931 257 F CB 1.292 40.428 39.000 0.227 0.000 1.335 257 F HN 0.121 nan 8.300 nan 0.000 0.460 258 D N 0.321 120.909 120.400 0.314 0.000 2.592 258 D HA 0.593 5.232 4.640 -0.001 0.000 0.263 258 D C -1.788 174.772 176.300 0.433 0.000 1.132 258 D CA -0.529 53.578 54.000 0.177 0.000 0.996 258 D CB 2.797 43.663 40.800 0.110 0.000 1.442 258 D HN 0.709 nan 8.370 nan 0.000 0.486 259 K N 0.013 120.577 120.400 0.273 0.000 2.469 259 K HA 0.724 5.044 4.320 -0.001 0.000 0.254 259 K C -1.580 175.046 176.600 0.043 0.000 0.939 259 K CA -0.960 55.460 56.287 0.222 0.000 0.812 259 K CB 3.069 35.728 32.500 0.264 0.000 1.301 259 K HN 0.129 nan 8.250 nan 0.000 0.433 260 V N 1.074 120.974 119.914 -0.024 0.000 3.048 260 V HA 0.452 4.571 4.120 -0.001 0.000 0.303 260 V C -1.551 174.472 176.094 -0.119 0.000 1.214 260 V CA -0.347 61.899 62.300 -0.090 0.000 0.984 260 V CB 2.638 34.418 31.823 -0.072 0.000 1.054 260 V HN 0.822 nan 8.190 nan 0.000 0.430 261 T N 5.293 119.734 114.554 -0.188 0.000 2.758 261 T HA 0.388 4.737 4.350 -0.001 0.000 0.285 261 T C -0.602 174.034 174.700 -0.107 0.000 0.981 261 T CA -0.082 61.919 62.100 -0.165 0.000 0.965 261 T CB 1.144 69.862 68.868 -0.249 0.000 0.927 261 T HN 0.759 nan 8.240 nan 0.000 0.448 262 Q N 3.434 123.210 119.800 -0.040 0.000 2.274 262 Q HA 0.237 4.577 4.340 -0.001 0.000 0.256 262 Q C -0.427 175.492 176.000 -0.135 0.000 0.927 262 Q CA -0.589 55.171 55.803 -0.072 0.000 0.939 262 Q CB 0.755 29.516 28.738 0.038 0.000 1.201 262 Q HN 0.551 nan 8.270 nan 0.000 0.426 263 E N 1.642 121.753 120.200 -0.149 0.000 2.239 263 E HA 0.434 4.784 4.350 -0.001 0.000 0.261 263 E C -0.744 175.731 176.600 -0.209 0.000 1.016 263 E CA -0.750 55.559 56.400 -0.151 0.000 0.882 263 E CB 1.047 30.687 29.700 -0.100 0.000 1.190 263 E HN 0.740 nan 8.360 nan 0.000 0.415 264 A N 0.079 122.786 122.820 -0.189 0.000 2.524 264 A HA 0.397 4.717 4.320 -0.001 0.000 0.250 264 A C 1.101 178.536 177.584 -0.249 0.000 1.078 264 A CA 0.898 52.789 52.037 -0.245 0.000 0.761 264 A CB -0.727 18.197 19.000 -0.127 0.000 1.012 264 A HN 0.811 nan 8.150 nan 0.000 0.500 265 G N 1.845 110.373 108.800 -0.452 0.000 2.141 265 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.231 265 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.231 265 G C -0.167 174.574 174.900 -0.266 0.000 0.984 265 G CA 0.391 45.321 45.100 -0.283 0.000 0.660 265 G HN 0.857 nan 8.290 nan 0.000 0.525 266 E N -0.780 119.149 120.200 -0.451 0.000 2.212 266 E HA 0.640 4.989 4.350 -0.001 0.000 0.268 266 E C -0.696 175.722 176.600 -0.303 0.000 0.902 266 E CA -0.898 55.337 56.400 -0.276 0.000 0.779 266 E CB 1.254 30.835 29.700 -0.198 0.000 1.172 266 E HN 0.136 nan 8.360 nan 0.000 0.409 267 F N 2.253 122.217 119.950 0.023 0.000 2.394 267 F HA 0.330 4.856 4.527 -0.001 0.000 0.340 267 F C 0.311 176.104 175.800 -0.012 0.000 1.105 267 F CA -0.640 57.433 58.000 0.122 0.000 1.124 267 F CB 0.818 39.976 39.000 0.262 0.000 1.145 267 F HN 0.137 nan 8.300 nan 0.000 0.505 268 M N 4.733 124.395 119.600 0.103 0.000 2.364 268 M HA 0.444 4.924 4.480 -0.001 0.000 0.334 268 M C -0.786 175.473 176.300 -0.068 0.000 1.107 268 M CA -0.702 54.477 55.300 -0.202 0.000 0.988 268 M CB 1.709 33.811 32.600 -0.830 0.000 1.673 268 M HN 0.412 nan 8.290 nan 0.000 0.441 269 I N 2.120 122.631 120.570 -0.099 0.000 2.404 269 I HA 0.387 4.557 4.170 -0.001 0.000 0.293 269 I C 0.441 176.338 176.117 -0.366 0.000 0.992 269 I CA -0.289 60.922 61.300 -0.148 0.000 1.149 269 I CB 2.118 40.046 38.000 -0.120 0.000 1.315 269 I HN 0.728 nan 8.210 nan 0.000 0.446 270 T N 2.990 117.317 114.554 -0.378 0.000 2.895 270 T HA 0.683 5.033 4.350 -0.001 0.000 0.283 270 T C -0.575 173.843 174.700 -0.471 0.000 1.014 270 T CA -0.454 61.436 62.100 -0.351 0.000 1.037 270 T CB 1.001 69.627 68.868 -0.404 0.000 1.006 270 T HN 0.156 nan 8.240 nan 0.000 0.468 271 F N 1.458 121.288 119.950 -0.201 0.000 2.523 271 F HA 0.562 5.089 4.527 -0.000 0.000 0.329 271 F C -2.199 173.273 175.800 -0.546 0.000 1.061 271 F CA -2.765 54.956 58.000 -0.465 0.000 0.967 271 F CB 1.462 40.328 39.000 -0.225 0.000 1.218 271 F HN 0.379 nan 8.300 nan 0.000 0.480 272 P HA -0.095 nan 4.420 nan 0.000 0.262 272 P C -0.451 176.675 177.300 -0.290 0.000 1.182 272 P CA 0.869 63.603 63.100 -0.609 0.000 0.761 272 P CB -0.070 30.926 31.700 -1.173 0.000 0.795 273 Y N 1.460 121.642 120.300 -0.196 0.000 4.604 273 Y HA -0.235 4.315 4.550 -0.001 0.000 0.230 273 Y C 0.728 176.583 175.900 -0.075 0.000 1.066 273 Y CA 1.413 59.472 58.100 -0.068 0.000 1.990 273 Y CB -1.732 36.855 38.460 0.210 0.000 1.619 273 Y HN 0.480 nan 8.280 nan 0.000 0.649 274 G N 0.980 109.717 108.800 -0.105 0.000 2.448 274 G HA2 0.348 4.307 3.960 -0.001 0.000 0.309 274 G HA3 0.348 4.307 3.960 -0.001 0.000 0.309 274 G C -0.642 174.282 174.900 0.039 0.000 1.027 274 G CA -0.356 44.754 45.100 0.017 0.000 1.104 274 G HN 0.318 nan 8.290 nan 0.000 0.428 275 Y N 3.730 124.042 120.300 0.020 0.000 2.632 275 Y HA 0.148 4.698 4.550 -0.000 0.000 0.329 275 Y C 1.419 177.573 175.900 0.424 0.000 1.174 275 Y CA 0.447 58.617 58.100 0.115 0.000 1.469 275 Y CB 0.424 38.950 38.460 0.110 0.000 1.242 275 Y HN 0.639 nan 8.280 nan 0.000 0.540 276 H N 1.076 120.366 119.070 0.366 0.000 2.961 276 H HA 0.937 5.492 4.556 -0.001 0.000 0.371 276 H C -1.442 173.756 175.328 -0.217 0.000 1.190 276 H CA -1.347 54.816 56.048 0.192 0.000 1.138 276 H CB 1.503 31.492 29.762 0.378 0.000 1.816 276 H HN 0.646 nan 8.280 nan 0.000 0.551 277 A N 0.409 122.883 122.820 -0.576 0.000 2.588 277 A HA 0.894 5.214 4.320 -0.001 0.000 0.290 277 A C -0.429 176.400 177.584 -1.258 0.000 1.136 277 A CA -0.306 51.104 52.037 -1.046 0.000 0.681 277 A CB 1.825 19.788 19.000 -1.728 0.000 1.282 277 A HN 1.399 nan 8.150 nan 0.000 0.421 278 G N -1.560 106.199 108.800 -1.735 0.000 2.323 278 G HA2 0.677 4.637 3.960 -0.001 0.000 0.291 278 G HA3 0.677 4.637 3.960 -0.001 0.000 0.291 278 G C -1.363 172.913 174.900 -1.039 0.000 1.278 278 G CA 0.188 44.431 45.100 -1.429 0.000 0.860 278 G HN 2.139 nan 8.290 nan 0.000 0.504 279 F N -1.184 118.292 119.950 -0.789 0.000 2.654 279 F HA 0.727 5.254 4.527 -0.001 0.000 0.308 279 F C -0.944 174.675 175.800 -0.302 0.000 1.108 279 F CA -1.579 56.030 58.000 -0.651 0.000 0.957 279 F CB 1.164 39.417 39.000 -1.245 0.000 1.309 279 F HN 0.389 nan 8.300 nan 0.000 0.446 280 N N 1.021 119.695 118.700 -0.044 0.000 2.509 280 N HA 0.168 4.907 4.740 -0.001 0.000 0.287 280 N C 0.113 175.879 175.510 0.427 0.000 1.121 280 N CA -0.402 52.703 53.050 0.091 0.000 0.977 280 N CB 0.990 39.482 38.487 0.009 0.000 1.167 280 N HN 0.759 nan 8.380 nan 0.000 0.476 281 H N 0.174 119.397 119.070 0.255 0.000 2.448 281 H HA 0.226 4.781 4.556 -0.001 0.000 0.292 281 H C 1.304 176.908 175.328 0.460 0.000 1.035 281 H CA 0.826 57.130 56.048 0.426 0.000 1.349 281 H CB 0.290 30.205 29.762 0.255 0.000 1.425 281 H HN 0.755 nan 8.280 nan 0.000 0.539 282 G N -1.507 107.578 108.800 0.474 0.000 2.500 282 G HA2 0.184 4.143 3.960 -0.001 0.000 0.299 282 G HA3 0.184 4.143 3.960 -0.001 0.000 0.299 282 G C -1.445 173.690 174.900 0.391 0.000 1.242 282 G CA -0.856 44.499 45.100 0.425 0.000 0.859 282 G HN 0.075 nan 8.290 nan 0.000 0.481 283 F N 3.014 123.123 119.950 0.265 0.000 2.578 283 F HA 0.479 5.005 4.527 -0.001 0.000 0.381 283 F C 0.303 176.270 175.800 0.279 0.000 1.069 283 F CA -0.338 57.846 58.000 0.306 0.000 1.231 283 F CB 0.063 39.240 39.000 0.294 0.000 1.086 283 F HN 0.779 nan 8.300 nan 0.000 0.564 284 N N 4.397 122.831 118.700 -0.444 0.000 3.116 284 N HA 0.365 5.105 4.740 -0.001 0.000 0.244 284 N C -2.071 172.980 175.510 -0.765 0.000 1.485 284 N CA -0.899 51.810 53.050 -0.568 0.000 0.884 284 N CB 1.285 39.607 38.487 -0.276 0.000 1.415 284 N HN 0.670 nan 8.380 nan 0.000 0.524 285 C N 0.666 119.337 119.300 -1.049 0.000 2.446 285 C HA 0.939 5.399 4.460 -0.001 0.000 0.329 285 C C -0.697 173.885 174.990 -0.679 0.000 1.166 285 C CA 0.005 58.380 59.018 -1.072 0.000 1.341 285 C CB -0.289 26.502 27.740 -1.583 0.000 1.970 285 C HN 0.957 nan 8.230 nan 0.000 0.452 286 A N 4.314 126.889 122.820 -0.410 0.000 2.356 286 A HA 0.865 5.184 4.320 -0.001 0.000 0.323 286 A C -0.941 176.672 177.584 0.049 0.000 1.119 286 A CA -0.415 51.521 52.037 -0.169 0.000 0.790 286 A CB 1.183 20.105 19.000 -0.129 0.000 1.273 286 A HN 0.913 nan 8.150 nan 0.000 0.452 287 E N 0.532 120.834 120.200 0.170 0.000 2.234 287 E HA 0.621 4.971 4.350 -0.001 0.000 0.266 287 E C -0.722 176.058 176.600 0.299 0.000 0.877 287 E CA -0.417 56.160 56.400 0.295 0.000 0.758 287 E CB 1.468 31.466 29.700 0.496 0.000 1.170 287 E HN 0.828 nan 8.360 nan 0.000 0.415 288 S N 2.391 118.282 115.700 0.319 0.000 2.618 288 S HA 0.762 5.232 4.470 -0.001 0.000 0.277 288 S C -0.679 174.033 174.600 0.186 0.000 1.138 288 S CA -0.672 57.690 58.200 0.270 0.000 0.844 288 S CB 2.162 65.529 63.200 0.278 0.000 1.127 288 S HN 0.454 nan 8.310 nan 0.000 0.474 289 T N 0.153 114.784 114.554 0.127 0.000 2.739 289 T HA 0.506 4.855 4.350 -0.001 0.000 0.303 289 T C -1.597 173.142 174.700 0.065 0.000 1.389 289 T CA -0.709 61.414 62.100 0.038 0.000 1.001 289 T CB 1.243 70.093 68.868 -0.030 0.000 1.436 289 T HN 0.809 nan 8.240 nan 0.000 0.500 290 N N 0.028 118.728 118.700 -0.000 0.000 2.482 290 N HA 0.816 5.556 4.740 -0.001 0.000 0.279 290 N C -0.988 174.533 175.510 0.018 0.000 1.182 290 N CA -0.593 52.434 53.050 -0.037 0.000 0.969 290 N CB 1.041 39.452 38.487 -0.126 0.000 1.201 290 N HN 0.540 nan 8.380 nan 0.000 0.523 291 F N -1.679 118.149 119.950 -0.204 0.000 2.779 291 F HA 0.879 5.405 4.527 -0.001 0.000 0.316 291 F C -1.666 173.928 175.800 -0.343 0.000 1.164 291 F CA -1.200 56.637 58.000 -0.273 0.000 0.924 291 F CB 0.842 39.690 39.000 -0.254 0.000 1.348 291 F HN 0.462 nan 8.300 nan 0.000 0.467 292 A N 0.509 123.206 122.820 -0.204 0.000 2.515 292 A HA 0.925 5.245 4.320 -0.001 0.000 0.296 292 A C -0.723 176.763 177.584 -0.164 0.000 1.094 292 A CA -0.187 51.649 52.037 -0.335 0.000 0.718 292 A CB 1.516 20.188 19.000 -0.548 0.000 1.307 292 A HN 1.526 nan 8.150 nan 0.000 0.408 293 T N -2.138 112.378 114.554 -0.063 0.000 2.838 293 T HA 0.510 4.860 4.350 -0.001 0.000 0.292 293 T C 0.710 175.414 174.700 0.007 0.000 1.113 293 T CA -0.672 61.381 62.100 -0.079 0.000 1.008 293 T CB 1.238 70.026 68.868 -0.133 0.000 1.259 293 T HN 0.544 nan 8.240 nan 0.000 0.520 294 R N -0.295 120.133 120.500 -0.120 0.000 2.127 294 R HA -0.006 4.334 4.340 -0.001 0.000 0.238 294 R C 2.627 178.906 176.300 -0.036 0.000 1.134 294 R CA 1.387 57.372 56.100 -0.191 0.000 0.975 294 R CB -0.275 29.894 30.300 -0.219 0.000 0.865 294 R HN 0.582 nan 8.270 nan 0.000 0.447 295 R N -0.075 120.461 120.500 0.060 0.000 2.120 295 R HA -0.194 4.145 4.340 -0.001 0.000 0.234 295 R C 1.876 178.318 176.300 0.237 0.000 1.123 295 R CA 1.466 57.643 56.100 0.129 0.000 0.975 295 R CB -0.256 30.126 30.300 0.138 0.000 0.866 295 R HN 0.345 nan 8.270 nan 0.000 0.446 296 W N 1.273 122.630 121.300 0.096 0.000 2.342 296 W HA -0.175 4.484 4.660 -0.001 0.000 0.297 296 W C 1.363 177.901 176.519 0.032 0.000 1.213 296 W CA 1.360 58.734 57.345 0.047 0.000 1.251 296 W CB -0.277 29.183 29.460 -0.000 0.000 1.136 296 W HN 0.034 nan 8.180 nan 0.000 0.526 297 I N 0.699 121.066 120.570 -0.337 0.000 2.145 297 I HA -0.374 3.795 4.170 -0.001 0.000 0.244 297 I C 2.407 178.122 176.117 -0.669 0.000 1.075 297 I CA 2.192 63.075 61.300 -0.696 0.000 1.332 297 I CB -0.731 37.090 38.000 -0.299 0.000 1.033 297 I HN -0.009 nan 8.210 nan 0.000 0.410 298 E N 0.293 120.262 120.200 -0.385 0.000 2.106 298 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 298 E C 2.009 178.377 176.600 -0.387 0.000 0.984 298 E CA 1.502 57.690 56.400 -0.353 0.000 0.806 298 E CB -0.276 29.244 29.700 -0.301 0.000 0.750 298 E HN 0.490 nan 8.360 nan 0.000 0.458 299 Y N -0.557 119.490 120.300 -0.422 0.000 2.181 299 Y HA -0.056 4.494 4.550 -0.001 0.000 0.288 299 Y C 2.361 178.026 175.900 -0.391 0.000 1.146 299 Y CA 1.431 59.334 58.100 -0.328 0.000 1.164 299 Y CB -0.743 37.605 38.460 -0.187 0.000 0.982 299 Y HN 0.192 nan 8.280 nan 0.000 0.515 300 G N -0.288 108.100 108.800 -0.686 0.000 2.422 300 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 300 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 300 G C 1.625 176.365 174.900 -0.266 0.000 1.146 300 G CA 0.851 45.594 45.100 -0.595 0.000 0.769 300 G HN 0.314 nan 8.290 nan 0.000 0.547 301 K N -0.160 120.059 120.400 -0.303 0.000 2.155 301 K HA 0.005 4.325 4.320 -0.001 0.000 0.203 301 K C 2.388 179.002 176.600 0.023 0.000 1.052 301 K CA 0.990 57.234 56.287 -0.073 0.000 0.948 301 K CB 0.015 32.426 32.500 -0.148 0.000 0.728 301 K HN 0.338 nan 8.250 nan 0.000 0.448 302 Q N -0.141 119.617 119.800 -0.069 0.000 2.282 302 Q HA 0.219 4.559 4.340 -0.001 0.000 0.206 302 Q C -0.254 175.732 176.000 -0.024 0.000 0.878 302 Q CA -0.393 55.377 55.803 -0.054 0.000 0.944 302 Q CB 1.056 29.709 28.738 -0.142 0.000 1.100 302 Q HN 0.141 nan 8.270 nan 0.000 0.509 303 A N 1.186 124.017 122.820 0.018 0.000 2.520 303 A HA 0.238 4.557 4.320 -0.001 0.000 0.245 303 A C 0.115 177.752 177.584 0.088 0.000 1.072 303 A CA -0.096 51.988 52.037 0.079 0.000 0.761 303 A CB 0.361 19.445 19.000 0.140 0.000 1.004 303 A HN 0.096 nan 8.150 nan 0.000 0.499 304 V N 4.904 124.878 119.914 0.100 0.000 2.406 304 V HA 0.280 4.400 4.120 -0.001 0.000 0.272 304 V C 0.278 176.443 176.094 0.118 0.000 1.043 304 V CA -0.060 62.299 62.300 0.099 0.000 0.915 304 V CB 0.619 32.499 31.823 0.095 0.000 0.988 304 V HN 0.710 nan 8.190 nan 0.000 0.466 305 L N 4.022 125.312 121.223 0.112 0.000 2.334 305 L HA 0.501 4.841 4.340 -0.001 0.000 0.272 305 L C 0.421 177.365 176.870 0.124 0.000 1.020 305 L CA -0.541 54.372 54.840 0.122 0.000 0.812 305 L CB 1.717 43.849 42.059 0.121 0.000 1.264 305 L HN 0.751 nan 8.230 nan 0.000 0.439 306 C N 1.466 120.851 119.300 0.142 0.000 2.633 306 C HA 0.090 4.550 4.460 -0.001 0.000 0.415 306 C C 1.637 176.721 174.990 0.156 0.000 1.393 306 C CA -0.100 59.023 59.018 0.174 0.000 1.700 306 C CB -0.236 27.647 27.740 0.239 0.000 2.541 306 C HN 0.921 nan 8.230 nan 0.000 0.603 307 S N 2.646 118.440 115.700 0.156 0.000 2.577 307 S HA 0.041 4.511 4.470 -0.001 0.000 0.219 307 S C 0.915 175.585 174.600 0.117 0.000 0.962 307 S CA 0.331 58.604 58.200 0.123 0.000 0.921 307 S CB -0.595 62.669 63.200 0.107 0.000 0.789 307 S HN 1.237 nan 8.310 nan 0.000 0.497 308 C N 0.102 119.488 119.300 0.142 0.000 3.642 308 C HA 0.560 5.020 4.460 -0.001 0.000 0.305 308 C C 0.431 175.463 174.990 0.069 0.000 1.492 308 C CA -0.906 58.178 59.018 0.110 0.000 1.809 308 C CB -0.697 27.126 27.740 0.139 0.000 2.639 308 C HN 0.344 nan 8.230 nan 0.000 0.672 309 R N 1.044 121.588 120.500 0.073 0.000 2.686 309 R HA 0.452 4.792 4.340 -0.001 0.000 0.283 309 R C 0.197 176.531 176.300 0.055 0.000 0.978 309 R CA -0.536 55.587 56.100 0.040 0.000 0.897 309 R CB 1.428 31.736 30.300 0.012 0.000 1.192 309 R HN 0.069 nan 8.270 nan 0.000 0.457 310 K N 1.022 121.449 120.400 0.044 0.000 2.361 310 K HA -0.034 4.286 4.320 -0.001 0.000 0.196 310 K C 0.411 177.042 176.600 0.052 0.000 1.039 310 K CA 0.881 57.197 56.287 0.048 0.000 1.001 310 K CB 0.265 32.789 32.500 0.040 0.000 0.795 310 K HN 0.611 nan 8.250 nan 0.000 0.495 311 D N -0.196 120.234 120.400 0.050 0.000 2.328 311 D HA -0.001 4.638 4.640 -0.001 0.000 0.221 311 D C 0.488 176.827 176.300 0.066 0.000 1.072 311 D CA 0.023 54.055 54.000 0.053 0.000 0.850 311 D CB 0.028 40.855 40.800 0.045 0.000 0.922 311 D HN -0.153 nan 8.370 nan 0.000 0.516 312 M N 0.877 120.523 119.600 0.077 0.000 2.240 312 M HA 0.165 4.645 4.480 -0.001 0.000 0.333 312 M C 0.101 176.457 176.300 0.094 0.000 1.110 312 M CA -0.987 54.370 55.300 0.094 0.000 1.173 312 M CB 1.318 33.986 32.600 0.113 0.000 1.458 312 M HN -0.215 nan 8.290 nan 0.000 0.458 313 V N 3.867 123.840 119.914 0.098 0.000 2.479 313 V HA 0.130 4.250 4.120 -0.001 0.000 0.281 313 V C 0.628 176.792 176.094 0.117 0.000 1.031 313 V CA 0.063 62.421 62.300 0.097 0.000 1.038 313 V CB -0.059 31.816 31.823 0.086 0.000 0.981 313 V HN 0.558 nan 8.190 nan 0.000 0.478 314 K N 5.968 126.440 120.400 0.120 0.000 2.640 314 K HA 0.513 4.833 4.320 -0.001 0.000 0.245 314 K C -1.204 175.493 176.600 0.162 0.000 0.962 314 K CA -0.408 55.963 56.287 0.140 0.000 0.896 314 K CB 1.619 34.192 32.500 0.121 0.000 1.147 314 K HN 0.578 nan 8.250 nan 0.000 0.445 315 I N 1.763 122.459 120.570 0.210 0.000 2.336 315 I HA 0.125 4.294 4.170 -0.001 0.000 0.292 315 I C 0.782 177.077 176.117 0.297 0.000 0.991 315 I CA -0.579 60.879 61.300 0.264 0.000 1.227 315 I CB 1.815 40.016 38.000 0.335 0.000 1.366 315 I HN 0.428 nan 8.210 nan 0.000 0.466 316 S N 6.343 122.211 115.700 0.279 0.000 2.515 316 S HA 0.086 4.556 4.470 -0.001 0.000 0.285 316 S C 1.119 175.959 174.600 0.400 0.000 1.265 316 S CA -0.374 58.004 58.200 0.297 0.000 1.079 316 S CB 0.386 63.723 63.200 0.228 0.000 0.877 316 S HN 0.507 nan 8.310 nan 0.000 0.493 317 M N 3.777 123.629 119.600 0.420 0.000 2.541 317 M HA 0.059 4.539 4.480 -0.001 0.000 0.252 317 M C 1.403 177.856 176.300 0.254 0.000 1.125 317 M CA 0.490 56.013 55.300 0.370 0.000 1.091 317 M CB -1.507 31.192 32.600 0.165 0.000 1.420 317 M HN 0.703 nan 8.290 nan 0.000 0.486 318 D N 0.370 120.997 120.400 0.378 0.000 2.154 318 D HA -0.197 4.442 4.640 -0.001 0.000 0.190 318 D C 1.997 178.402 176.300 0.176 0.000 1.003 318 D CA 1.643 55.890 54.000 0.411 0.000 0.849 318 D CB 0.263 41.318 40.800 0.424 0.000 0.942 318 D HN 0.123 nan 8.370 nan 0.000 0.446 319 V N -0.698 119.236 119.914 0.033 0.000 2.515 319 V HA -0.184 3.936 4.120 -0.001 0.000 0.250 319 V C 1.584 177.558 176.094 -0.201 0.000 1.058 319 V CA 1.488 63.687 62.300 -0.169 0.000 1.064 319 V CB -0.478 31.161 31.823 -0.307 0.000 0.675 319 V HN 0.254 nan 8.190 nan 0.000 0.461 320 F N -0.640 119.375 119.950 0.108 0.000 2.206 320 F HA -0.061 4.465 4.527 -0.000 0.000 0.298 320 F C 2.282 178.147 175.800 0.109 0.000 1.090 320 F CA 1.759 59.888 58.000 0.216 0.000 1.323 320 F CB -0.521 38.592 39.000 0.190 0.000 1.028 320 F HN 0.024 nan 8.300 nan 0.000 0.492 321 V N 0.227 120.181 119.914 0.067 0.000 2.323 321 V HA -0.230 3.890 4.120 -0.001 0.000 0.244 321 V C 2.463 178.575 176.094 0.030 0.000 1.041 321 V CA 1.791 64.050 62.300 -0.068 0.000 1.025 321 V CB -0.678 30.881 31.823 -0.442 0.000 0.656 321 V HN 0.236 nan 8.190 nan 0.000 0.451 322 R N 0.536 121.009 120.500 -0.045 0.000 2.094 322 R HA -0.256 4.084 4.340 -0.001 0.000 0.239 322 R C 2.433 178.597 176.300 -0.226 0.000 1.137 322 R CA 2.398 58.328 56.100 -0.284 0.000 0.943 322 R CB -0.277 29.757 30.300 -0.443 0.000 0.850 322 R HN 0.444 nan 8.270 nan 0.000 0.433 323 K N -0.959 119.284 120.400 -0.263 0.000 2.031 323 K HA -0.086 4.234 4.320 -0.001 0.000 0.205 323 K C 1.459 177.757 176.600 -0.503 0.000 1.049 323 K CA 1.515 57.512 56.287 -0.482 0.000 0.939 323 K CB 0.072 32.113 32.500 -0.764 0.000 0.717 323 K HN 0.190 nan 8.250 nan 0.000 0.438 324 F N -0.233 119.719 119.950 0.003 0.000 2.704 324 F HA 0.219 4.746 4.527 -0.000 0.000 0.304 324 F C 0.420 176.218 175.800 -0.005 0.000 1.094 324 F CA -0.240 57.770 58.000 0.017 0.000 1.275 324 F CB 0.808 39.844 39.000 0.061 0.000 1.073 324 F HN -0.131 nan 8.300 nan 0.000 0.586 325 Q N 0.255 120.127 119.800 0.120 0.000 2.805 325 Q HA 0.182 4.522 4.340 -0.001 0.000 0.360 325 Q C -2.110 173.927 176.000 0.061 0.000 0.832 325 Q CA -1.343 54.499 55.803 0.065 0.000 1.020 325 Q CB 0.805 29.554 28.738 0.018 0.000 1.444 325 Q HN 0.051 nan 8.270 nan 0.000 0.391 326 P HA -0.190 nan 4.420 nan 0.000 0.219 326 P C 0.482 177.829 177.300 0.079 0.000 1.146 326 P CA 1.272 64.394 63.100 0.037 0.000 0.808 326 P CB 0.387 32.079 31.700 -0.014 0.000 0.779 327 E N -0.224 120.012 120.200 0.061 0.000 2.153 327 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 327 E C 1.730 178.381 176.600 0.085 0.000 0.988 327 E CA 1.127 57.563 56.400 0.060 0.000 0.811 327 E CB -0.619 29.105 29.700 0.040 0.000 0.746 327 E HN 0.285 nan 8.360 nan 0.000 0.466 328 R N -1.225 119.337 120.500 0.103 0.000 2.397 328 R HA 0.159 4.499 4.340 -0.001 0.000 0.241 328 R C 1.306 177.721 176.300 0.191 0.000 0.914 328 R CA -0.142 56.026 56.100 0.113 0.000 1.071 328 R CB -0.011 30.328 30.300 0.066 0.000 1.116 328 R HN 0.142 nan 8.270 nan 0.000 0.524 329 Y N 2.300 122.662 120.300 0.103 0.000 2.070 329 Y HA -0.311 4.238 4.550 -0.001 0.000 0.280 329 Y C 2.273 178.310 175.900 0.228 0.000 1.148 329 Y CA 1.935 60.147 58.100 0.186 0.000 1.125 329 Y CB 0.023 38.554 38.460 0.118 0.000 0.975 329 Y HN -0.144 nan 8.280 nan 0.000 0.492 330 K N -0.313 120.168 120.400 0.135 0.000 2.103 330 K HA -0.219 4.100 4.320 -0.001 0.000 0.207 330 K C 2.068 178.656 176.600 -0.019 0.000 1.048 330 K CA 1.663 57.963 56.287 0.022 0.000 0.930 330 K CB -0.474 32.077 32.500 0.086 0.000 0.716 330 K HN 0.397 nan 8.250 nan 0.000 0.444 331 L N 0.139 121.385 121.223 0.038 0.000 2.027 331 L HA -0.102 4.237 4.340 -0.001 0.000 0.206 331 L C 2.091 178.983 176.870 0.035 0.000 1.074 331 L CA 1.741 56.601 54.840 0.032 0.000 0.745 331 L CB -0.563 41.530 42.059 0.057 0.000 0.898 331 L HN 0.439 nan 8.230 nan 0.000 0.433 332 W N 0.442 121.670 121.300 -0.120 0.000 2.358 332 W HA -0.244 4.416 4.660 -0.001 0.000 0.303 332 W C 2.512 178.924 176.519 -0.178 0.000 1.208 332 W CA 1.803 59.069 57.345 -0.131 0.000 1.274 332 W CB -0.138 29.255 29.460 -0.111 0.000 1.138 332 W HN -0.048 nan 8.180 nan 0.000 0.515 333 K N 0.790 120.974 120.400 -0.360 0.000 2.147 333 K HA -0.034 4.286 4.320 -0.001 0.000 0.205 333 K C 1.887 178.252 176.600 -0.393 0.000 1.049 333 K CA 1.658 57.601 56.287 -0.573 0.000 0.936 333 K CB -0.830 31.355 32.500 -0.523 0.000 0.722 333 K HN 0.112 nan 8.250 nan 0.000 0.446 334 A N -0.634 122.038 122.820 -0.247 0.000 2.302 334 A HA 0.315 4.634 4.320 -0.001 0.000 0.219 334 A C 1.172 178.656 177.584 -0.168 0.000 1.243 334 A CA 0.611 52.545 52.037 -0.172 0.000 0.856 334 A CB -0.798 18.140 19.000 -0.103 0.000 0.893 334 A HN 0.400 nan 8.150 nan 0.000 0.491 335 G N -1.013 107.645 108.800 -0.237 0.000 2.203 335 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.263 335 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.263 335 G C 0.711 175.550 174.900 -0.102 0.000 1.012 335 G CA 0.796 45.780 45.100 -0.193 0.000 0.749 335 G HN 0.521 nan 8.290 nan 0.000 0.512 336 K N -0.383 119.975 120.400 -0.070 0.000 2.397 336 K HA 0.231 4.551 4.320 -0.001 0.000 0.202 336 K C 0.349 176.947 176.600 -0.002 0.000 1.022 336 K CA 0.190 56.457 56.287 -0.033 0.000 1.141 336 K CB 0.568 33.051 32.500 -0.028 0.000 0.857 336 K HN 0.563 nan 8.250 nan 0.000 0.514 337 D N 1.373 121.789 120.400 0.026 0.000 2.339 337 D HA 0.128 4.767 4.640 -0.001 0.000 0.241 337 D C -0.123 176.196 176.300 0.033 0.000 1.183 337 D CA -0.126 53.912 54.000 0.063 0.000 0.859 337 D CB 0.414 41.317 40.800 0.170 0.000 1.067 337 D HN -0.058 nan 8.370 nan 0.000 0.484 338 N N 2.456 121.159 118.700 0.005 0.000 2.279 338 N HA 0.038 4.778 4.740 -0.001 0.000 0.226 338 N C -0.499 174.989 175.510 -0.037 0.000 1.126 338 N CA -0.088 52.952 53.050 -0.017 0.000 0.846 338 N CB 0.520 38.995 38.487 -0.020 0.000 1.050 338 N HN 0.321 nan 8.380 nan 0.000 0.502 339 T N 0.859 115.388 114.554 -0.041 0.000 2.871 339 T HA 0.072 4.422 4.350 -0.001 0.000 0.296 339 T C 0.653 175.285 174.700 -0.113 0.000 0.998 339 T CA 0.162 62.217 62.100 -0.075 0.000 1.162 339 T CB 0.936 69.753 68.868 -0.085 0.000 0.947 339 T HN -0.168 nan 8.240 nan 0.000 0.536 340 V N 5.591 125.432 119.914 -0.121 0.000 2.439 340 V HA 0.331 4.451 4.120 -0.001 0.000 0.282 340 V C 0.634 176.595 176.094 -0.223 0.000 1.039 340 V CA -0.838 61.368 62.300 -0.158 0.000 0.913 340 V CB 1.145 32.896 31.823 -0.119 0.000 0.983 340 V HN 0.752 nan 8.190 nan 0.000 0.460 341 I N 3.728 124.096 120.570 -0.337 0.000 2.416 341 I HA 0.184 4.354 4.170 -0.001 0.000 0.288 341 I C 0.097 175.933 176.117 -0.468 0.000 1.051 341 I CA 0.006 61.016 61.300 -0.483 0.000 1.375 341 I CB 0.765 38.273 38.000 -0.820 0.000 1.407 341 I HN 0.591 nan 8.210 nan 0.000 0.516 342 D N 5.973 126.181 120.400 -0.319 0.000 2.359 342 D HA 0.105 4.744 4.640 -0.001 0.000 0.230 342 D C 1.001 177.217 176.300 -0.140 0.000 1.118 342 D CA -0.167 53.710 54.000 -0.205 0.000 0.844 342 D CB 0.631 41.377 40.800 -0.090 0.000 1.059 342 D HN 0.393 nan 8.370 nan 0.000 0.493 343 H N 1.992 121.090 119.070 0.047 0.000 2.521 343 H HA -0.064 4.492 4.556 -0.001 0.000 0.286 343 H C 1.720 177.139 175.328 0.152 0.000 1.034 343 H CA 1.555 57.695 56.048 0.154 0.000 1.278 343 H CB 0.100 29.940 29.762 0.130 0.000 1.386 343 H HN 0.529 nan 8.280 nan 0.000 0.567 344 T N -1.535 113.125 114.554 0.177 0.000 3.035 344 T HA 0.005 4.354 4.350 -0.001 0.000 0.259 344 T C 1.062 175.930 174.700 0.280 0.000 1.078 344 T CA -0.230 61.944 62.100 0.124 0.000 1.132 344 T CB -0.402 68.489 68.868 0.037 0.000 0.900 344 T HN -0.076 nan 8.240 nan 0.000 0.480 345 L N 4.200 125.531 121.223 0.180 0.000 2.490 345 L HA 0.367 4.707 4.340 -0.001 0.000 0.274 345 L C -2.161 174.748 176.870 0.066 0.000 1.201 345 L CA -1.557 53.346 54.840 0.105 0.000 0.869 345 L CB 0.545 42.624 42.059 0.033 0.000 1.123 345 L HN 0.146 nan 8.230 nan 0.000 0.484 346 P HA 0.622 nan 4.420 nan 0.000 0.286 346 P C -1.082 176.164 177.300 -0.090 0.000 1.292 346 P CA -0.307 62.692 63.100 -0.168 0.000 0.842 346 P CB 1.593 33.207 31.700 -0.143 0.000 1.207 347 T N 0.000 114.496 114.554 -0.097 0.000 3.816 347 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 347 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 347 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 347 T HN 0.000 nan 8.240 nan 0.000 0.658