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 1e2h_1_A DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLXXXXXR DDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGSXXXPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGX XXXXXXXXXX XXXXPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGE 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.404 176.300 0.174 0.000 1.140 46 M CA 0.000 55.349 55.300 0.082 0.000 0.988 46 M CB 0.000 32.637 32.600 0.061 0.000 1.302 47 P HA 0.469 nan 4.420 nan 0.000 0.274 47 P C -0.333 177.027 177.300 0.100 0.000 1.246 47 P CA -0.069 63.093 63.100 0.104 0.000 0.795 47 P CB 0.304 32.040 31.700 0.059 0.000 1.006 48 T N -1.166 113.399 114.554 0.019 0.000 2.929 48 T HA 0.630 4.980 4.350 -0.000 0.000 0.284 48 T C -0.529 174.155 174.700 -0.026 0.000 1.014 48 T CA -0.748 61.319 62.100 -0.056 0.000 1.051 48 T CB 0.913 69.702 68.868 -0.130 0.000 1.028 48 T HN 0.299 nan 8.240 nan 0.000 0.485 49 L N 2.090 123.297 121.223 -0.026 0.000 2.381 49 L HA 0.797 5.137 4.340 -0.000 0.000 0.268 49 L C -1.676 175.194 176.870 -0.001 0.000 0.997 49 L CA -1.192 53.647 54.840 -0.001 0.000 0.818 49 L CB 1.982 44.062 42.059 0.035 0.000 1.310 49 L HN 0.788 nan 8.230 nan 0.000 0.416 50 L N 4.834 126.054 121.223 -0.004 0.000 2.342 50 L HA 0.606 4.945 4.340 -0.000 0.000 0.276 50 L C -0.912 175.970 176.870 0.020 0.000 0.997 50 L CA -0.159 54.682 54.840 0.001 0.000 0.838 50 L CB 0.979 43.020 42.059 -0.030 0.000 1.224 50 L HN 0.612 nan 8.230 nan 0.000 0.416 51 R N 4.417 124.962 120.500 0.075 0.000 2.294 51 R HA 0.742 5.082 4.340 -0.000 0.000 0.319 51 R C -1.329 175.016 176.300 0.074 0.000 0.984 51 R CA -0.836 55.321 56.100 0.096 0.000 0.861 51 R CB 1.985 32.398 30.300 0.189 0.000 1.104 51 R HN 0.435 nan 8.270 nan 0.000 0.451 52 V N 4.330 124.252 119.914 0.013 0.000 2.443 52 V HA 0.286 4.406 4.120 -0.000 0.000 0.293 52 V C -1.161 174.981 176.094 0.080 0.000 1.021 52 V CA -0.976 61.367 62.300 0.072 0.000 0.848 52 V CB 1.137 32.982 31.823 0.036 0.000 0.998 52 V HN 0.621 nan 8.190 nan 0.000 0.424 53 Y N 4.598 125.052 120.300 0.256 0.000 2.353 53 Y HA 0.535 5.085 4.550 -0.000 0.000 0.340 53 Y C 0.295 176.320 175.900 0.209 0.000 0.972 53 Y CA -1.015 57.232 58.100 0.246 0.000 1.157 53 Y CB 1.196 39.755 38.460 0.166 0.000 1.157 53 Y HN 0.395 nan 8.280 nan 0.000 0.495 54 I N 4.377 125.145 120.570 0.330 0.000 2.337 54 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 54 I C 0.072 176.335 176.117 0.242 0.000 1.046 54 I CA 0.008 61.466 61.300 0.265 0.000 1.324 54 I CB 0.432 38.582 38.000 0.249 0.000 1.409 54 I HN 0.710 nan 8.210 nan 0.000 0.494 55 D N 3.372 123.888 120.400 0.193 0.000 2.781 55 D HA 0.766 5.406 4.640 -0.000 0.000 0.295 55 D C -0.177 176.072 176.300 -0.085 0.000 1.143 55 D CA 0.181 54.249 54.000 0.113 0.000 1.076 55 D CB 2.881 43.795 40.800 0.189 0.000 1.444 55 D HN 0.670 nan 8.370 nan 0.000 0.567 56 G N 0.134 108.635 108.800 -0.498 0.000 2.384 56 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.668 56 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.668 56 G C -2.972 171.404 174.900 -0.873 0.000 1.280 56 G CA -0.932 43.487 45.100 -1.135 0.000 0.992 56 G HN 0.376 nan 8.290 nan 0.000 0.512 57 P HA 0.196 nan 4.420 nan 0.000 0.268 57 P C 0.140 177.478 177.300 0.063 0.000 1.208 57 P CA -0.013 63.050 63.100 -0.061 0.000 0.777 57 P CB 0.137 31.885 31.700 0.081 0.000 0.875 58 H N 0.468 119.682 119.070 0.240 0.000 2.607 58 H HA 0.320 4.875 4.556 -0.000 0.000 0.367 58 H C 1.178 176.637 175.328 0.218 0.000 1.181 58 H CA -0.065 56.097 56.048 0.190 0.000 1.402 58 H CB -0.264 29.631 29.762 0.220 0.000 1.474 58 H HN 0.784 nan 8.280 nan 0.000 0.596 59 G N 1.499 110.383 108.800 0.141 0.000 2.157 59 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 59 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 59 G C 0.880 175.759 174.900 -0.034 0.000 0.979 59 G CA 0.450 45.613 45.100 0.105 0.000 0.650 59 G HN 0.588 nan 8.290 nan 0.000 0.529 60 M N -0.258 119.163 119.600 -0.299 0.000 2.501 60 M HA 0.336 4.816 4.480 -0.000 0.000 0.261 60 M C 1.933 177.910 176.300 -0.539 0.000 1.129 60 M CA 1.534 56.456 55.300 -0.630 0.000 1.126 60 M CB 0.433 32.435 32.600 -0.997 0.000 1.359 60 M HN 1.189 nan 8.290 nan 0.000 0.471 61 G N 0.634 109.222 108.800 -0.353 0.000 2.151 61 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.140 61 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.140 61 G C 0.675 175.533 174.900 -0.071 0.000 1.020 61 G CA 0.049 45.065 45.100 -0.140 0.000 0.688 61 G HN 0.324 nan 8.290 nan 0.000 0.500 62 K N -0.071 120.212 120.400 -0.195 0.000 2.015 62 K HA -0.152 4.168 4.320 -0.000 0.000 0.216 62 K C 2.578 179.258 176.600 0.135 0.000 1.052 62 K CA 2.252 58.556 56.287 0.029 0.000 0.937 62 K CB -0.417 32.106 32.500 0.038 0.000 0.719 62 K HN 0.345 nan 8.250 nan 0.000 0.446 63 T N 0.665 115.292 114.554 0.123 0.000 2.708 63 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 63 T C 2.015 176.769 174.700 0.090 0.000 1.037 63 T CA 1.900 64.092 62.100 0.153 0.000 1.146 63 T CB -0.499 68.467 68.868 0.164 0.000 0.865 63 T HN 0.303 nan 8.240 nan 0.000 0.435 64 T N 2.044 116.640 114.554 0.070 0.000 2.635 64 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 64 T C 2.287 177.002 174.700 0.026 0.000 1.040 64 T CA 1.880 64.006 62.100 0.044 0.000 1.156 64 T CB -0.909 67.987 68.868 0.046 0.000 0.863 64 T HN 0.413 nan 8.240 nan 0.000 0.430 65 T N 2.094 116.691 114.554 0.071 0.000 2.684 65 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 65 T C 2.469 177.154 174.700 -0.025 0.000 1.036 65 T CA 2.019 64.156 62.100 0.061 0.000 1.148 65 T CB -0.820 68.163 68.868 0.191 0.000 0.863 65 T HN 0.735 nan 8.240 nan 0.000 0.436 66 T N 0.724 115.246 114.554 -0.053 0.000 2.904 66 T HA -0.067 4.282 4.350 -0.000 0.000 0.267 66 T C 1.947 176.381 174.700 -0.443 0.000 1.059 66 T CA 0.851 62.819 62.100 -0.219 0.000 1.137 66 T CB -0.411 68.346 68.868 -0.185 0.000 0.879 66 T HN 0.405 nan 8.240 nan 0.000 0.467 67 Q N 0.942 120.523 119.800 -0.365 0.000 2.096 67 Q HA 0.033 4.373 4.340 -0.000 0.000 0.204 67 Q C 2.437 178.313 176.000 -0.207 0.000 0.982 67 Q CA 1.534 57.140 55.803 -0.327 0.000 0.850 67 Q CB -0.574 28.088 28.738 -0.126 0.000 0.901 67 Q HN 0.531 nan 8.270 nan 0.000 0.422 68 L N 0.158 121.299 121.223 -0.136 0.000 2.131 68 L HA -0.094 4.245 4.340 -0.000 0.000 0.210 68 L C 1.290 178.097 176.870 -0.106 0.000 1.092 68 L CA 0.113 54.897 54.840 -0.093 0.000 0.759 68 L CB -0.484 41.539 42.059 -0.059 0.000 0.903 68 L HN 0.233 nan 8.230 nan 0.000 0.435 76 D N 1.262 121.647 120.400 -0.026 0.000 2.367 76 D HA 0.002 4.642 4.640 -0.000 0.000 0.207 76 D C 0.339 176.620 176.300 -0.032 0.000 1.034 76 D CA 1.038 55.022 54.000 -0.026 0.000 0.861 76 D CB -0.024 40.763 40.800 -0.021 0.000 0.943 76 D HN 0.456 nan 8.370 nan 0.000 0.515 77 D N 0.285 120.665 120.400 -0.033 0.000 2.336 77 D HA 0.107 4.747 4.640 -0.000 0.000 0.228 77 D C 0.425 176.697 176.300 -0.046 0.000 1.120 77 D CA -0.175 53.803 54.000 -0.037 0.000 0.839 77 D CB 0.292 41.074 40.800 -0.032 0.000 0.932 77 D HN 0.126 nan 8.370 nan 0.000 0.509 78 I N 0.480 121.020 120.570 -0.050 0.000 2.611 78 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 78 I C -1.823 174.260 176.117 -0.056 0.000 1.184 78 I CA -0.931 60.333 61.300 -0.059 0.000 1.054 78 I CB 1.564 39.530 38.000 -0.058 0.000 1.257 78 I HN -0.223 nan 8.210 nan 0.000 0.435 79 V N 7.209 127.075 119.914 -0.080 0.000 2.628 79 V HA 0.412 4.532 4.120 -0.000 0.000 0.306 79 V C -1.092 174.955 176.094 -0.077 0.000 1.045 79 V CA -0.700 61.553 62.300 -0.079 0.000 0.905 79 V CB 1.842 33.592 31.823 -0.121 0.000 0.997 79 V HN 0.597 nan 8.190 nan 0.000 0.436 80 Y N 3.680 123.866 120.300 -0.191 0.000 2.331 80 Y HA 0.647 5.197 4.550 -0.000 0.000 0.338 80 Y C -0.373 175.380 175.900 -0.245 0.000 0.992 80 Y CA -1.140 56.835 58.100 -0.209 0.000 1.121 80 Y CB 1.769 40.158 38.460 -0.118 0.000 1.184 80 Y HN 0.376 nan 8.280 nan 0.000 0.469 81 V N 9.886 129.369 119.914 -0.718 0.000 2.304 81 V HA 0.329 4.448 4.120 -0.000 0.000 0.269 81 V C -2.058 173.494 176.094 -0.904 0.000 1.036 81 V CA -1.633 60.177 62.300 -0.816 0.000 0.840 81 V CB 0.439 31.697 31.823 -0.942 0.000 1.036 81 V HN 0.676 nan 8.190 nan 0.000 0.466 82 P HA 0.182 nan 4.420 nan 0.000 0.277 82 P C -0.214 177.012 177.300 -0.124 0.000 1.271 82 P CA -0.618 62.128 63.100 -0.591 0.000 0.795 82 P CB 0.981 32.474 31.700 -0.346 0.000 1.101 83 E N 1.575 121.748 120.200 -0.045 0.000 2.417 83 E HA 0.011 4.360 4.350 -0.000 0.000 0.261 83 E C -1.516 174.923 176.600 -0.268 0.000 1.000 83 E CA -1.518 54.851 56.400 -0.052 0.000 0.919 83 E CB 0.023 29.733 29.700 0.016 0.000 0.955 83 E HN 0.234 nan 8.360 nan 0.000 0.455 84 P HA -0.030 nan 4.420 nan 0.000 0.228 84 P C 0.330 177.022 177.300 -1.012 0.000 1.748 84 P CA 0.001 62.688 63.100 -0.689 0.000 0.909 84 P CB 0.091 31.353 31.700 -0.730 0.000 1.882 85 M N 1.362 120.553 119.600 -0.682 0.000 2.149 85 M HA -0.122 4.357 4.480 -0.000 0.000 0.261 85 M C 1.542 177.728 176.300 -0.189 0.000 1.064 85 M CA 2.160 57.235 55.300 -0.375 0.000 1.102 85 M CB -1.413 31.123 32.600 -0.105 0.000 1.369 85 M HN -0.069 nan 8.290 nan 0.000 0.408 86 T N -0.898 113.545 114.554 -0.186 0.000 2.867 86 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 86 T C 1.475 176.111 174.700 -0.108 0.000 1.057 86 T CA 1.471 63.503 62.100 -0.113 0.000 1.136 86 T CB -0.566 68.238 68.868 -0.107 0.000 0.874 86 T HN 0.522 nan 8.240 nan 0.000 0.466 87 Y N 0.521 120.651 120.300 -0.283 0.000 2.200 87 Y HA -0.133 4.416 4.550 -0.001 0.000 0.290 87 Y C 1.977 177.874 175.900 -0.004 0.000 1.137 87 Y CA 1.178 59.155 58.100 -0.205 0.000 1.163 87 Y CB -0.213 38.048 38.460 -0.331 0.000 0.988 87 Y HN 0.204 nan 8.280 nan 0.000 0.518 88 W N 0.461 121.771 121.300 0.018 0.000 2.388 88 W HA -0.057 4.603 4.660 -0.000 0.000 0.294 88 W C 2.324 178.795 176.519 -0.079 0.000 1.212 88 W CA 1.138 58.470 57.345 -0.022 0.000 1.271 88 W CB -0.977 28.497 29.460 0.024 0.000 1.126 88 W HN 0.125 nan 8.180 nan 0.000 0.535 89 R N -0.895 119.690 120.500 0.142 0.000 2.140 89 R HA 0.046 4.386 4.340 -0.000 0.000 0.213 89 R C 1.706 177.997 176.300 -0.015 0.000 1.059 89 R CA 1.166 57.302 56.100 0.061 0.000 1.000 89 R CB -0.114 30.217 30.300 0.051 0.000 0.910 89 R HN 0.061 nan 8.270 nan 0.000 0.455 90 V N -0.368 119.504 119.914 -0.070 0.000 3.279 90 V HA -0.003 4.117 4.120 -0.000 0.000 0.213 90 V C 1.886 177.873 176.094 -0.178 0.000 1.335 90 V CA 0.089 62.329 62.300 -0.099 0.000 1.317 90 V CB -0.217 31.561 31.823 -0.074 0.000 1.209 90 V HN 0.050 nan 8.190 nan 0.000 0.525 91 L N 1.249 122.322 121.223 -0.251 0.000 1.989 91 L HA -0.067 4.272 4.340 -0.000 0.000 0.211 91 L C 2.478 179.015 176.870 -0.555 0.000 1.071 91 L CA 2.336 56.975 54.840 -0.334 0.000 0.749 91 L CB -1.048 40.874 42.059 -0.229 0.000 0.890 91 L HN 0.535 nan 8.230 nan 0.000 0.431 92 G N -1.216 106.926 108.800 -1.098 0.000 2.494 92 G HA2 0.393 4.353 3.960 -0.000 0.000 0.216 92 G HA3 0.393 4.353 3.960 -0.000 0.000 0.216 92 G C 0.388 175.093 174.900 -0.325 0.000 1.140 92 G CA 0.709 45.257 45.100 -0.920 0.000 0.801 92 G HN 0.510 nan 8.290 nan 0.000 0.536 93 A N -1.233 121.436 122.820 -0.252 0.000 2.515 93 A HA 0.622 4.942 4.320 -0.000 0.000 0.292 93 A C -0.724 176.813 177.584 -0.078 0.000 1.065 93 A CA -0.004 51.968 52.037 -0.109 0.000 0.641 93 A CB 0.245 19.214 19.000 -0.052 0.000 1.306 93 A HN 0.574 nan 8.150 nan 0.000 0.441 94 S N 1.131 116.806 115.700 -0.042 0.000 2.465 94 S HA 0.455 4.924 4.470 -0.000 0.000 0.279 94 S C -0.166 174.433 174.600 -0.002 0.000 1.201 94 S CA 0.124 58.309 58.200 -0.024 0.000 1.053 94 S CB -0.248 62.941 63.200 -0.018 0.000 0.953 94 S HN 0.756 nan 8.310 nan 0.000 0.488 95 E N 3.352 123.559 120.200 0.012 0.000 2.246 95 E HA -0.156 4.194 4.350 -0.000 0.000 0.173 95 E C 0.790 177.411 176.600 0.034 0.000 1.532 95 E CA 0.905 57.324 56.400 0.032 0.000 0.672 95 E CB -2.139 27.574 29.700 0.022 0.000 1.078 95 E HN 0.798 nan 8.360 nan 0.000 0.338 96 T N 0.149 114.729 114.554 0.044 0.000 2.788 96 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 96 T C 2.034 176.729 174.700 -0.008 0.000 1.044 96 T CA 1.233 63.337 62.100 0.007 0.000 1.139 96 T CB 0.044 68.904 68.868 -0.014 0.000 0.867 96 T HN 0.374 nan 8.240 nan 0.000 0.454 97 I N 1.290 121.867 120.570 0.012 0.000 2.226 97 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 97 I C 2.910 179.115 176.117 0.148 0.000 1.100 97 I CA 1.039 62.374 61.300 0.058 0.000 1.374 97 I CB -0.441 37.574 38.000 0.025 0.000 1.057 97 I HN 0.206 nan 8.210 nan 0.000 0.413 98 A N 0.641 123.508 122.820 0.078 0.000 1.902 98 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 98 A C 2.157 179.791 177.584 0.084 0.000 1.181 98 A CA 2.179 54.261 52.037 0.074 0.000 0.623 98 A CB -1.069 17.951 19.000 0.034 0.000 0.818 98 A HN 0.567 nan 8.150 nan 0.000 0.443 99 N N -0.208 118.524 118.700 0.053 0.000 2.069 99 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 99 N C 1.824 177.351 175.510 0.029 0.000 1.031 99 N CA 1.622 54.693 53.050 0.035 0.000 0.852 99 N CB -0.211 38.286 38.487 0.016 0.000 1.018 99 N HN 0.532 nan 8.380 nan 0.000 0.423 100 I N 0.078 120.656 120.570 0.014 0.000 2.142 100 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 100 I C 1.757 177.809 176.117 -0.108 0.000 1.078 100 I CA 1.288 62.544 61.300 -0.072 0.000 1.343 100 I CB -0.448 37.464 38.000 -0.147 0.000 1.046 100 I HN 0.204 nan 8.210 nan 0.000 0.405 101 Y N 0.620 120.910 120.300 -0.017 0.000 2.293 101 Y HA -0.196 4.354 4.550 -0.000 0.000 0.291 101 Y C 2.841 178.762 175.900 0.035 0.000 1.137 101 Y CA 1.497 59.601 58.100 0.007 0.000 1.202 101 Y CB -0.943 37.511 38.460 -0.010 0.000 0.990 101 Y HN 0.107 nan 8.280 nan 0.000 0.537 102 T N -1.008 113.633 114.554 0.146 0.000 2.777 102 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 102 T C 1.937 176.708 174.700 0.118 0.000 1.040 102 T CA 1.979 64.151 62.100 0.119 0.000 1.141 102 T CB -0.521 68.393 68.868 0.076 0.000 0.868 102 T HN 0.350 nan 8.240 nan 0.000 0.444 103 T N 1.695 116.286 114.554 0.061 0.000 2.684 103 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 103 T C 2.100 176.813 174.700 0.021 0.000 1.036 103 T CA 1.515 63.633 62.100 0.031 0.000 1.148 103 T CB -0.334 68.536 68.868 0.003 0.000 0.863 103 T HN 0.282 nan 8.240 nan 0.000 0.436 104 Q N 0.504 120.305 119.800 0.001 0.000 2.050 104 Q HA -0.161 4.178 4.340 -0.000 0.000 0.202 104 Q C 1.980 178.002 176.000 0.037 0.000 0.980 104 Q CA 2.045 57.840 55.803 -0.014 0.000 0.840 104 Q CB -0.517 28.181 28.738 -0.067 0.000 0.898 104 Q HN 0.761 nan 8.270 nan 0.000 0.424 105 H N -0.100 118.973 119.070 0.005 0.000 2.319 105 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 105 H C 1.803 177.136 175.328 0.008 0.000 1.092 105 H CA 2.157 58.217 56.048 0.020 0.000 1.302 105 H CB 0.113 29.900 29.762 0.042 0.000 1.373 105 H HN 0.167 nan 8.280 nan 0.000 0.497 106 R N -0.286 120.225 120.500 0.019 0.000 2.091 106 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 106 R C 2.390 178.643 176.300 -0.079 0.000 1.136 106 R CA 1.385 57.460 56.100 -0.042 0.000 0.959 106 R CB -0.697 29.617 30.300 0.023 0.000 0.856 106 R HN 0.358 nan 8.270 nan 0.000 0.437 107 L N 1.748 122.939 121.223 -0.054 0.000 2.027 107 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 107 L C 1.433 178.256 176.870 -0.079 0.000 1.074 107 L CA 1.940 56.748 54.840 -0.054 0.000 0.745 107 L CB -0.498 41.538 42.059 -0.040 0.000 0.898 107 L HN 0.002 nan 8.230 nan 0.000 0.433 108 D N -0.623 119.717 120.400 -0.099 0.000 2.149 108 D HA -0.177 4.462 4.640 -0.000 0.000 0.198 108 D C 2.003 178.223 176.300 -0.133 0.000 0.990 108 D CA 1.054 54.990 54.000 -0.107 0.000 0.839 108 D CB -0.133 40.606 40.800 -0.101 0.000 0.948 108 D HN 0.472 nan 8.370 nan 0.000 0.460 109 Q N -0.536 119.144 119.800 -0.200 0.000 2.444 109 Q HA 0.138 4.478 4.340 -0.000 0.000 0.206 109 Q C 1.296 177.234 176.000 -0.103 0.000 0.948 109 Q CA 0.674 56.370 55.803 -0.179 0.000 0.946 109 Q CB 0.552 29.128 28.738 -0.272 0.000 1.027 109 Q HN 0.377 nan 8.270 nan 0.000 0.513 110 G N 1.324 110.073 108.800 -0.084 0.000 2.143 110 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.248 110 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.248 110 G C 0.678 175.552 174.900 -0.042 0.000 0.991 110 G CA 0.622 45.690 45.100 -0.054 0.000 0.689 110 G HN 0.457 nan 8.290 nan 0.000 0.522 111 E N -0.528 119.643 120.200 -0.048 0.000 2.285 111 E HA 0.183 4.532 4.350 -0.000 0.000 0.194 111 E C 1.509 178.099 176.600 -0.017 0.000 0.997 111 E CA 1.127 57.511 56.400 -0.027 0.000 0.845 111 E CB 0.155 29.841 29.700 -0.023 0.000 0.782 111 E HN 0.903 nan 8.360 nan 0.000 0.491 112 I N -2.480 118.078 120.570 -0.020 0.000 2.969 112 I HA 0.393 4.563 4.170 -0.000 0.000 0.307 112 I C 0.005 176.113 176.117 -0.014 0.000 1.149 112 I CA -1.302 59.991 61.300 -0.011 0.000 1.008 112 I CB 2.060 40.058 38.000 -0.004 0.000 1.232 112 I HN -0.227 nan 8.210 nan 0.000 0.435 113 S N 2.628 118.323 115.700 -0.009 0.000 2.645 113 S HA 0.591 5.061 4.470 -0.000 0.000 0.266 113 S C 1.180 175.775 174.600 -0.008 0.000 1.258 113 S CA -0.062 58.133 58.200 -0.009 0.000 0.990 113 S CB 1.572 64.770 63.200 -0.004 0.000 0.967 113 S HN 1.011 nan 8.310 nan 0.000 0.556 114 A N 1.286 124.101 122.820 -0.008 0.000 1.902 114 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 114 A C 2.167 179.755 177.584 0.007 0.000 1.181 114 A CA 1.741 53.775 52.037 -0.005 0.000 0.623 114 A CB -1.830 17.166 19.000 -0.006 0.000 0.818 114 A HN 1.140 nan 8.150 nan 0.000 0.443 115 G N -0.291 108.514 108.800 0.009 0.000 2.402 115 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 115 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 115 G C 1.180 176.089 174.900 0.015 0.000 1.162 115 G CA 1.119 46.228 45.100 0.015 0.000 0.777 115 G HN 0.489 nan 8.290 nan 0.000 0.539 116 D N 1.172 121.578 120.400 0.010 0.000 2.097 116 D HA -0.067 4.572 4.640 -0.000 0.000 0.195 116 D C 2.861 179.168 176.300 0.012 0.000 0.989 116 D CA 1.275 55.281 54.000 0.010 0.000 0.827 116 D CB -0.354 40.450 40.800 0.006 0.000 0.966 116 D HN 0.308 nan 8.370 nan 0.000 0.456 117 A N 1.386 124.211 122.820 0.008 0.000 1.902 117 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 117 A C 2.365 179.958 177.584 0.016 0.000 1.181 117 A CA 2.161 54.202 52.037 0.006 0.000 0.623 117 A CB -0.660 18.338 19.000 -0.005 0.000 0.818 117 A HN 0.240 nan 8.150 nan 0.000 0.443 118 A N -0.440 122.394 122.820 0.024 0.000 1.902 118 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 118 A C 2.231 179.845 177.584 0.051 0.000 1.181 118 A CA 1.893 53.956 52.037 0.043 0.000 0.623 118 A CB -0.968 18.062 19.000 0.049 0.000 0.818 118 A HN 0.424 nan 8.150 nan 0.000 0.443 119 V N -0.375 119.562 119.914 0.039 0.000 2.295 119 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 119 V C 2.557 178.676 176.094 0.043 0.000 1.049 119 V CA 1.990 64.313 62.300 0.039 0.000 1.024 119 V CB -0.995 30.845 31.823 0.027 0.000 0.648 119 V HN 0.366 nan 8.190 nan 0.000 0.447 120 V N -0.722 119.211 119.914 0.032 0.000 2.295 120 V HA -0.337 3.782 4.120 -0.000 0.000 0.246 120 V C 2.389 178.502 176.094 0.032 0.000 1.049 120 V CA 2.554 64.871 62.300 0.028 0.000 1.024 120 V CB -0.659 31.174 31.823 0.017 0.000 0.648 120 V HN 0.495 nan 8.190 nan 0.000 0.447 121 M N 0.293 119.911 119.600 0.030 0.000 2.086 121 M HA -0.158 4.321 4.480 -0.000 0.000 0.261 121 M C 2.190 178.534 176.300 0.073 0.000 1.067 121 M CA 2.249 57.565 55.300 0.027 0.000 1.116 121 M CB -0.972 31.639 32.600 0.019 0.000 1.348 121 M HN 0.394 nan 8.290 nan 0.000 0.407 122 T N -0.889 113.742 114.554 0.128 0.000 2.684 122 T HA -0.153 4.196 4.350 -0.000 0.000 0.267 122 T C 2.002 176.852 174.700 0.251 0.000 1.036 122 T CA 1.855 64.104 62.100 0.248 0.000 1.148 122 T CB -0.620 68.368 68.868 0.200 0.000 0.863 122 T HN 0.517 nan 8.240 nan 0.000 0.436 123 S N 0.910 116.695 115.700 0.141 0.000 2.368 123 S HA -0.055 4.414 4.470 -0.000 0.000 0.225 123 S C 2.371 177.035 174.600 0.106 0.000 1.030 123 S CA 1.273 59.544 58.200 0.118 0.000 0.999 123 S CB -0.517 62.725 63.200 0.071 0.000 0.844 123 S HN 0.519 nan 8.310 nan 0.000 0.459 124 A N 1.148 124.007 122.820 0.064 0.000 1.969 124 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 124 A C 2.184 179.766 177.584 -0.002 0.000 1.169 124 A CA 1.337 53.385 52.037 0.019 0.000 0.635 124 A CB -0.577 18.411 19.000 -0.021 0.000 0.810 124 A HN 0.580 nan 8.150 nan 0.000 0.445 125 Q N -0.160 119.644 119.800 0.006 0.000 2.170 125 Q HA -0.101 4.239 4.340 -0.000 0.000 0.203 125 Q C 2.066 178.060 176.000 -0.010 0.000 0.976 125 Q CA 0.889 56.633 55.803 -0.098 0.000 0.858 125 Q CB -0.544 28.018 28.738 -0.294 0.000 0.907 125 Q HN 0.630 nan 8.270 nan 0.000 0.433 126 I N 0.935 121.613 120.570 0.180 0.000 2.163 126 I HA -0.230 3.939 4.170 -0.000 0.000 0.243 126 I C 1.992 178.220 176.117 0.185 0.000 1.085 126 I CA 1.497 62.947 61.300 0.250 0.000 1.347 126 I CB -1.317 36.836 38.000 0.254 0.000 1.044 126 I HN 0.194 nan 8.210 nan 0.000 0.408 127 T N 1.107 115.760 114.554 0.165 0.000 2.746 127 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 127 T C 1.974 176.854 174.700 0.300 0.000 1.039 127 T CA 1.222 63.469 62.100 0.246 0.000 1.142 127 T CB -0.121 68.841 68.868 0.156 0.000 0.866 127 T HN 0.146 nan 8.240 nan 0.000 0.444 128 M N 1.013 120.659 119.600 0.076 0.000 2.159 128 M HA 0.023 4.503 4.480 -0.000 0.000 0.263 128 M C 2.696 179.127 176.300 0.218 0.000 1.063 128 M CA 1.480 56.739 55.300 -0.068 0.000 1.110 128 M CB -1.550 30.810 32.600 -0.399 0.000 1.374 128 M HN 0.405 nan 8.290 nan 0.000 0.411 129 G N -0.827 108.073 108.800 0.166 0.000 2.683 129 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.213 129 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.213 129 G C 1.543 176.513 174.900 0.116 0.000 1.142 129 G CA 0.015 45.263 45.100 0.246 0.000 0.793 129 G HN 0.249 nan 8.290 nan 0.000 0.534 130 M N 1.586 121.212 119.600 0.043 0.000 2.088 130 M HA -0.071 4.408 4.480 -0.000 0.000 0.256 130 M C -0.585 175.581 176.300 -0.224 0.000 1.071 130 M CA 1.747 57.002 55.300 -0.075 0.000 1.097 130 M CB -1.317 31.250 32.600 -0.056 0.000 1.315 130 M HN 0.050 nan 8.290 nan 0.000 0.406 131 P HA -0.153 nan 4.420 nan 0.000 0.215 131 P C 1.045 178.334 177.300 -0.018 0.000 1.153 131 P CA 1.576 64.450 63.100 -0.376 0.000 0.853 131 P CB -0.454 30.900 31.700 -0.577 0.000 0.788 132 Y N -0.215 120.169 120.300 0.140 0.000 2.200 132 Y HA -0.019 4.531 4.550 -0.001 0.000 0.290 132 Y C 2.623 178.541 175.900 0.030 0.000 1.137 132 Y CA 0.802 58.964 58.100 0.103 0.000 1.163 132 Y CB -1.812 36.686 38.460 0.062 0.000 0.988 132 Y HN -0.100 nan 8.280 nan 0.000 0.518 133 A N -0.518 122.407 122.820 0.176 0.000 1.898 133 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 133 A C 2.464 180.092 177.584 0.074 0.000 1.181 133 A CA 1.692 53.788 52.037 0.098 0.000 0.620 133 A CB -1.196 17.862 19.000 0.097 0.000 0.819 133 A HN 0.298 nan 8.150 nan 0.000 0.442 134 V N -0.501 119.448 119.914 0.058 0.000 2.453 134 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 134 V C 2.572 178.723 176.094 0.096 0.000 1.048 134 V CA 2.710 65.042 62.300 0.053 0.000 1.049 134 V CB -0.670 31.157 31.823 0.006 0.000 0.672 134 V HN 0.616 nan 8.190 nan 0.000 0.457 135 T N -0.385 114.258 114.554 0.149 0.000 2.746 135 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 135 T C 1.779 176.570 174.700 0.151 0.000 1.039 135 T CA 1.768 63.985 62.100 0.195 0.000 1.142 135 T CB -0.401 68.633 68.868 0.276 0.000 0.866 135 T HN 0.650 nan 8.240 nan 0.000 0.444 136 D N 0.918 121.377 120.400 0.099 0.000 2.117 136 D HA -0.096 4.543 4.640 -0.000 0.000 0.197 136 D C 2.306 178.651 176.300 0.074 0.000 0.987 136 D CA 1.248 55.278 54.000 0.051 0.000 0.829 136 D CB -0.021 40.757 40.800 -0.036 0.000 0.961 136 D HN 0.378 nan 8.370 nan 0.000 0.460 137 A N 0.725 123.588 122.820 0.071 0.000 1.930 137 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 137 A C 2.500 180.137 177.584 0.088 0.000 1.175 137 A CA 1.953 54.032 52.037 0.069 0.000 0.627 137 A CB -0.713 18.321 19.000 0.057 0.000 0.815 137 A HN 0.312 nan 8.150 nan 0.000 0.443 138 V N -3.223 116.756 119.914 0.108 0.000 2.788 138 V HA -0.008 4.112 4.120 -0.000 0.000 0.251 138 V C 2.122 178.337 176.094 0.201 0.000 1.068 138 V CA 1.569 63.949 62.300 0.134 0.000 1.090 138 V CB -0.571 31.326 31.823 0.123 0.000 0.710 138 V HN 0.260 nan 8.190 nan 0.000 0.467 139 L N 1.131 122.468 121.223 0.189 0.000 2.209 139 L HA 0.371 4.710 4.340 -0.000 0.000 0.207 139 L C 2.679 179.692 176.870 0.237 0.000 1.094 139 L CA 1.724 56.703 54.840 0.232 0.000 0.790 139 L CB -0.941 41.238 42.059 0.201 0.000 0.932 139 L HN 0.306 nan 8.230 nan 0.000 0.447 140 A N 1.053 123.968 122.820 0.158 0.000 1.881 140 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 140 A C -0.044 177.599 177.584 0.097 0.000 1.215 140 A CA 2.516 54.622 52.037 0.116 0.000 0.648 140 A CB -2.377 16.669 19.000 0.077 0.000 0.832 140 A HN 0.448 nan 8.150 nan 0.000 0.455 141 P HA -0.166 nan 4.420 nan 0.000 0.221 141 P C 0.859 178.106 177.300 -0.089 0.000 1.145 141 P CA 1.494 64.567 63.100 -0.045 0.000 0.795 141 P CB -0.444 31.182 31.700 -0.123 0.000 0.775 142 H N -1.200 117.906 119.070 0.061 0.000 2.535 142 H HA 0.081 4.637 4.556 -0.000 0.000 0.273 142 H C 0.796 176.168 175.328 0.074 0.000 0.983 142 H CA 0.190 56.276 56.048 0.063 0.000 1.238 142 H CB 0.209 30.009 29.762 0.064 0.000 1.412 142 H HN 0.108 nan 8.280 nan 0.000 0.562 143 I N 2.018 122.697 120.570 0.181 0.000 2.396 143 I HA 0.110 4.279 4.170 -0.000 0.000 0.289 143 I C 1.345 177.534 176.117 0.120 0.000 1.056 143 I CA 0.083 61.473 61.300 0.151 0.000 1.365 143 I CB 0.655 38.743 38.000 0.147 0.000 1.407 143 I HN 0.044 nan 8.210 nan 0.000 0.509 144 G N 4.673 113.552 108.800 0.131 0.000 2.641 144 G HA2 0.605 4.565 3.960 -0.000 0.000 0.239 144 G HA3 0.605 4.565 3.960 -0.000 0.000 0.239 144 G C 0.179 175.157 174.900 0.131 0.000 1.402 144 G CA -0.425 44.750 45.100 0.124 0.000 1.046 144 G HN 0.696 nan 8.290 nan 0.000 0.565 145 G N -1.296 107.590 108.800 0.144 0.000 2.528 145 G HA2 0.476 4.436 3.960 -0.000 0.000 0.289 145 G HA3 0.476 4.436 3.960 -0.000 0.000 0.289 145 G C -0.189 174.816 174.900 0.175 0.000 1.192 145 G CA -0.423 44.761 45.100 0.140 0.000 0.921 145 G HN 0.561 nan 8.290 nan 0.000 0.512 146 E N -0.859 119.422 120.200 0.134 0.000 2.436 146 E HA 0.238 4.588 4.350 -0.000 0.000 0.262 146 E C 1.001 177.665 176.600 0.107 0.000 1.063 146 E CA 0.341 56.799 56.400 0.097 0.000 0.944 146 E CB 1.033 30.783 29.700 0.083 0.000 0.950 146 E HN 0.450 nan 8.360 nan 0.000 0.444 147 A N 2.505 125.305 122.820 -0.034 0.000 2.115 147 A HA 0.368 4.687 4.320 -0.000 0.000 0.211 147 A C 1.032 178.609 177.584 -0.011 0.000 1.169 147 A CA 0.975 52.938 52.037 -0.123 0.000 0.787 147 A CB -0.079 18.684 19.000 -0.395 0.000 0.858 147 A HN 0.860 nan 8.150 nan 0.000 0.474 148 G N -0.818 107.976 108.800 -0.010 0.000 2.466 148 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.218 148 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.218 148 G C 0.246 175.136 174.900 -0.017 0.000 1.237 148 G CA -0.170 44.929 45.100 -0.000 0.000 0.954 148 G HN 0.822 nan 8.290 nan 0.000 0.580 154 P HA 0.443 nan 4.420 nan 0.000 0.286 154 P C -2.657 174.624 177.300 -0.032 0.000 1.261 154 P CA -1.310 61.773 63.100 -0.029 0.000 0.821 154 P CB -0.197 31.488 31.700 -0.025 0.000 1.013 155 P HA 0.127 nan 4.420 nan 0.000 0.276 155 P C 0.488 177.770 177.300 -0.030 0.000 1.230 155 P CA -0.189 62.887 63.100 -0.041 0.000 0.776 155 P CB 0.735 32.408 31.700 -0.044 0.000 0.888 156 A N 3.522 126.329 122.820 -0.023 0.000 1.930 156 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 156 A C 0.806 178.377 177.584 -0.022 0.000 1.175 156 A CA 1.343 53.371 52.037 -0.015 0.000 0.627 156 A CB -0.574 18.425 19.000 -0.001 0.000 0.815 156 A HN 0.550 nan 8.150 nan 0.000 0.443 157 L N -1.534 119.673 121.223 -0.027 0.000 2.455 157 L HA 0.559 4.899 4.340 -0.000 0.000 0.264 157 L C -1.189 175.654 176.870 -0.045 0.000 0.968 157 L CA 0.032 54.849 54.840 -0.038 0.000 0.827 157 L CB 2.340 44.376 42.059 -0.038 0.000 1.317 157 L HN -0.058 nan 8.230 nan 0.000 0.407 158 T N 5.703 120.222 114.554 -0.059 0.000 2.770 158 T HA 0.514 4.863 4.350 -0.000 0.000 0.283 158 T C -0.733 173.905 174.700 -0.102 0.000 0.988 158 T CA -0.197 61.864 62.100 -0.067 0.000 0.957 158 T CB 0.916 69.746 68.868 -0.063 0.000 0.930 158 T HN 0.535 nan 8.240 nan 0.000 0.443 159 L N 5.212 126.360 121.223 -0.124 0.000 2.294 159 L HA 0.581 4.920 4.340 -0.000 0.000 0.283 159 L C -0.926 175.764 176.870 -0.301 0.000 1.015 159 L CA -0.744 53.935 54.840 -0.268 0.000 0.831 159 L CB 0.531 42.429 42.059 -0.268 0.000 1.217 159 L HN 0.612 nan 8.230 nan 0.000 0.420 160 I N 4.412 124.817 120.570 -0.276 0.000 2.339 160 I HA 0.324 4.493 4.170 -0.000 0.000 0.290 160 I C -0.771 175.234 176.117 -0.187 0.000 0.994 160 I CA -0.355 60.881 61.300 -0.107 0.000 1.191 160 I CB 1.223 39.247 38.000 0.040 0.000 1.343 160 I HN 0.364 nan 8.210 nan 0.000 0.458 161 F N 3.384 123.267 119.950 -0.112 0.000 2.492 161 F HA 0.277 4.804 4.527 -0.000 0.000 0.327 161 F C 0.562 176.399 175.800 0.062 0.000 1.079 161 F CA -0.798 57.131 58.000 -0.119 0.000 0.967 161 F CB 1.094 39.986 39.000 -0.181 0.000 1.169 161 F HN 0.359 nan 8.300 nan 0.000 0.472 162 D N 4.212 124.740 120.400 0.213 0.000 2.468 162 D HA 0.320 4.960 4.640 -0.000 0.000 0.218 162 D C -0.106 176.372 176.300 0.296 0.000 1.155 162 D CA 0.239 54.398 54.000 0.265 0.000 0.924 162 D CB -0.061 40.851 40.800 0.186 0.000 1.029 162 D HN 0.586 nan 8.370 nan 0.000 0.515 163 R N 1.132 121.791 120.500 0.265 0.000 3.415 163 R HA -0.166 4.174 4.340 -0.000 0.000 0.423 163 R C -0.499 175.848 176.300 0.078 0.000 0.781 163 R CA -0.091 56.084 56.100 0.124 0.000 1.292 163 R CB -0.592 29.652 30.300 -0.093 0.000 2.124 163 R HN 0.625 nan 8.270 nan 0.000 0.482 164 H N 2.088 121.070 119.070 -0.146 0.000 2.616 164 H HA 0.271 4.826 4.556 -0.000 0.000 0.353 164 H C -1.886 173.205 175.328 -0.394 0.000 1.170 164 H CA -2.180 53.670 56.048 -0.329 0.000 1.212 164 H CB 2.072 31.578 29.762 -0.427 0.000 1.653 164 H HN 0.210 nan 8.280 nan 0.000 0.537 165 P HA -0.169 nan 4.420 nan 0.000 0.217 165 P C 1.670 178.952 177.300 -0.030 0.000 1.148 165 P CA 1.895 64.832 63.100 -0.273 0.000 0.834 165 P CB -0.127 31.381 31.700 -0.320 0.000 0.783 166 I N -4.019 116.676 120.570 0.209 0.000 2.567 166 I HA -0.170 4.000 4.170 -0.000 0.000 0.257 166 I C 1.994 178.157 176.117 0.077 0.000 1.184 166 I CA 1.420 62.795 61.300 0.125 0.000 1.451 166 I CB -1.115 36.930 38.000 0.075 0.000 1.089 166 I HN -0.170 nan 8.210 nan 0.000 0.441 167 A N 1.835 124.715 122.820 0.100 0.000 1.883 167 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 167 A C 2.549 180.255 177.584 0.203 0.000 1.186 167 A CA 2.305 54.479 52.037 0.228 0.000 0.624 167 A CB -0.969 18.145 19.000 0.189 0.000 0.822 167 A HN 0.600 nan 8.150 nan 0.000 0.444 168 A N -1.258 121.614 122.820 0.087 0.000 2.021 168 A HA 0.329 4.649 4.320 -0.000 0.000 0.216 168 A C 1.850 179.369 177.584 -0.108 0.000 1.163 168 A CA 0.927 52.988 52.037 0.040 0.000 0.676 168 A CB -0.261 18.851 19.000 0.187 0.000 0.818 168 A HN 0.425 nan 8.150 nan 0.000 0.453 169 L N -1.324 119.879 121.223 -0.032 0.000 2.607 169 L HA 0.253 4.593 4.340 -0.000 0.000 0.228 169 L C 1.573 178.452 176.870 0.015 0.000 1.123 169 L CA 0.132 54.961 54.840 -0.018 0.000 0.890 169 L CB 0.564 42.687 42.059 0.106 0.000 1.103 169 L HN 0.461 nan 8.230 nan 0.000 0.468 170 L N -2.973 118.242 121.223 -0.014 0.000 2.186 170 L HA 0.127 4.467 4.340 -0.000 0.000 0.182 170 L C 1.918 178.749 176.870 -0.065 0.000 1.190 170 L CA 0.938 55.769 54.840 -0.014 0.000 1.051 170 L CB -0.271 41.767 42.059 -0.034 0.000 2.162 170 L HN -0.049 nan 8.230 nan 0.000 0.494 171 C N 0.005 119.230 119.300 -0.125 0.000 2.462 171 C HA -0.082 4.378 4.460 -0.000 0.000 0.278 171 C C 2.489 177.336 174.990 -0.238 0.000 1.253 171 C CA 1.127 59.963 59.018 -0.305 0.000 1.713 171 C CB -1.146 26.207 27.740 -0.645 0.000 2.049 171 C HN 0.631 nan 8.230 nan 0.000 0.477 172 Y N 1.376 121.629 120.300 -0.077 0.000 2.145 172 Y HA -0.076 4.474 4.550 -0.001 0.000 0.286 172 Y C 0.064 175.916 175.900 -0.080 0.000 1.145 172 Y CA 1.886 59.954 58.100 -0.054 0.000 1.148 172 Y CB -2.039 36.390 38.460 -0.051 0.000 0.981 172 Y HN 0.289 nan 8.280 nan 0.000 0.507 173 P HA -0.226 nan 4.420 nan 0.000 0.215 173 P C 1.416 178.750 177.300 0.057 0.000 1.157 173 P CA 2.449 65.547 63.100 -0.003 0.000 0.868 173 P CB -0.151 31.519 31.700 -0.051 0.000 0.788 174 A N -0.187 122.647 122.820 0.023 0.000 1.933 174 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 174 A C 2.308 179.902 177.584 0.016 0.000 1.175 174 A CA 2.100 54.156 52.037 0.031 0.000 0.628 174 A CB -1.600 17.368 19.000 -0.053 0.000 0.814 174 A HN 0.195 nan 8.150 nan 0.000 0.444 175 A N -0.536 122.237 122.820 -0.079 0.000 1.930 175 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 175 A C 2.196 179.745 177.584 -0.058 0.000 1.175 175 A CA 1.335 53.310 52.037 -0.104 0.000 0.627 175 A CB -0.399 18.484 19.000 -0.193 0.000 0.815 175 A HN 0.383 nan 8.150 nan 0.000 0.443 176 R N -1.492 118.997 120.500 -0.017 0.000 2.092 176 R HA -0.132 4.207 4.340 -0.000 0.000 0.231 176 R C 2.006 178.309 176.300 0.005 0.000 1.119 176 R CA 1.568 57.661 56.100 -0.012 0.000 0.970 176 R CB -1.131 29.171 30.300 0.004 0.000 0.864 176 R HN 0.764 nan 8.270 nan 0.000 0.440 177 Y N 1.724 121.996 120.300 -0.047 0.000 2.128 177 Y HA -0.170 4.380 4.550 -0.001 0.000 0.284 177 Y C 2.034 177.890 175.900 -0.073 0.000 1.154 177 Y CA 1.450 59.520 58.100 -0.050 0.000 1.149 177 Y CB -0.594 37.831 38.460 -0.058 0.000 0.976 177 Y HN -0.077 nan 8.280 nan 0.000 0.505 178 L N -0.141 120.881 121.223 -0.336 0.000 2.265 178 L HA -0.208 4.131 4.340 -0.000 0.000 0.215 178 L C 1.866 178.567 176.870 -0.282 0.000 1.117 178 L CA 0.834 55.440 54.840 -0.390 0.000 0.782 178 L CB -0.410 41.533 42.059 -0.195 0.000 0.914 178 L HN 0.357 nan 8.230 nan 0.000 0.441 179 M N -0.803 118.678 119.600 -0.198 0.000 2.495 179 M HA 0.196 4.676 4.480 -0.000 0.000 0.237 179 M C 1.444 177.662 176.300 -0.138 0.000 1.131 179 M CA 0.607 55.823 55.300 -0.140 0.000 1.032 179 M CB -0.313 32.229 32.600 -0.096 0.000 1.513 179 M HN 0.346 nan 8.290 nan 0.000 0.488 180 G N 1.288 109.975 108.800 -0.188 0.000 2.153 180 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.252 180 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.252 180 G C 0.635 175.495 174.900 -0.067 0.000 0.994 180 G CA 0.736 45.751 45.100 -0.142 0.000 0.698 180 G HN 0.582 nan 8.290 nan 0.000 0.521 181 S N -1.472 114.201 115.700 -0.045 0.000 2.593 181 S HA 0.731 5.201 4.470 -0.000 0.000 0.236 181 S C 0.382 175.000 174.600 0.030 0.000 0.991 181 S CA 0.029 58.221 58.200 -0.013 0.000 0.963 181 S CB 0.400 63.580 63.200 -0.032 0.000 0.865 181 S HN 0.462 nan 8.310 nan 0.000 0.488 182 M N 2.230 121.873 119.600 0.072 0.000 2.365 182 M HA 0.306 4.786 4.480 -0.000 0.000 0.287 182 M C -0.858 175.561 176.300 0.199 0.000 1.154 182 M CA -0.347 55.032 55.300 0.131 0.000 0.941 182 M CB 2.703 35.395 32.600 0.153 0.000 1.704 182 M HN 0.309 nan 8.290 nan 0.000 0.479 183 T N -1.007 113.639 114.554 0.154 0.000 2.904 183 T HA 0.386 4.736 4.350 -0.000 0.000 0.290 183 T C -1.940 172.813 174.700 0.088 0.000 1.018 183 T CA -1.363 60.823 62.100 0.143 0.000 1.075 183 T CB 0.676 69.590 68.868 0.075 0.000 0.986 183 T HN 0.434 nan 8.240 nan 0.000 0.523 184 P HA -0.089 nan 4.420 nan 0.000 0.218 184 P C 1.207 178.421 177.300 -0.143 0.000 1.149 184 P CA 1.057 63.995 63.100 -0.270 0.000 0.817 184 P CB 0.108 31.534 31.700 -0.457 0.000 0.785 185 Q N 0.336 120.058 119.800 -0.130 0.000 2.124 185 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 185 Q C 2.450 178.465 176.000 0.026 0.000 0.977 185 Q CA 2.013 57.778 55.803 -0.063 0.000 0.850 185 Q CB -1.320 27.440 28.738 0.036 0.000 0.901 185 Q HN 0.219 nan 8.270 nan 0.000 0.429 186 A N 0.127 122.969 122.820 0.036 0.000 1.898 186 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 186 A C 2.317 179.984 177.584 0.137 0.000 1.181 186 A CA 1.362 53.423 52.037 0.041 0.000 0.620 186 A CB -0.770 18.292 19.000 0.103 0.000 0.819 186 A HN 0.221 nan 8.150 nan 0.000 0.442 187 V N 0.243 120.269 119.914 0.186 0.000 2.287 187 V HA -0.269 3.850 4.120 -0.000 0.000 0.248 187 V C 2.507 178.698 176.094 0.162 0.000 1.053 187 V CA 2.001 64.452 62.300 0.252 0.000 1.027 187 V CB -0.762 31.182 31.823 0.202 0.000 0.646 187 V HN 0.576 nan 8.190 nan 0.000 0.447 188 L N -0.175 121.067 121.223 0.033 0.000 2.275 188 L HA -0.083 4.257 4.340 -0.000 0.000 0.215 188 L C 2.651 179.529 176.870 0.013 0.000 1.119 188 L CA 1.093 55.898 54.840 -0.059 0.000 0.790 188 L CB -0.717 41.288 42.059 -0.089 0.000 0.919 188 L HN 0.375 nan 8.230 nan 0.000 0.443 189 A N 0.062 122.888 122.820 0.010 0.000 1.898 189 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 189 A C 1.957 179.490 177.584 -0.084 0.000 1.181 189 A CA 1.354 53.347 52.037 -0.074 0.000 0.620 189 A CB -0.606 18.286 19.000 -0.180 0.000 0.819 189 A HN 0.277 nan 8.150 nan 0.000 0.442 190 F N -0.288 119.674 119.950 0.021 0.000 2.146 190 F HA -0.098 4.429 4.527 0.000 0.000 0.298 190 F C 2.452 178.256 175.800 0.007 0.000 1.096 190 F CA 1.273 59.287 58.000 0.024 0.000 1.275 190 F CB -0.676 38.346 39.000 0.038 0.000 1.008 190 F HN 0.011 nan 8.300 nan 0.000 0.480 191 V N 0.117 120.128 119.914 0.162 0.000 2.332 191 V HA -0.342 3.777 4.120 -0.000 0.000 0.248 191 V C 2.582 178.695 176.094 0.031 0.000 1.055 191 V CA 1.846 64.174 62.300 0.047 0.000 1.038 191 V CB -1.358 30.422 31.823 -0.071 0.000 0.651 191 V HN 0.368 nan 8.190 nan 0.000 0.450 192 A N -0.677 122.159 122.820 0.027 0.000 2.076 192 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 192 A C 2.001 179.607 177.584 0.036 0.000 1.160 192 A CA 1.492 53.545 52.037 0.027 0.000 0.653 192 A CB -0.435 18.579 19.000 0.024 0.000 0.801 192 A HN 0.566 nan 8.150 nan 0.000 0.455 193 L N -0.326 120.931 121.223 0.057 0.000 2.628 193 L HA 0.265 4.604 4.340 -0.000 0.000 0.229 193 L C -0.060 176.853 176.870 0.072 0.000 1.137 193 L CA -0.421 54.458 54.840 0.065 0.000 0.909 193 L CB -0.105 42.003 42.059 0.081 0.000 1.137 193 L HN 0.242 nan 8.230 nan 0.000 0.470 194 I N 2.105 122.715 120.570 0.067 0.000 2.668 194 I HA 0.011 4.181 4.170 -0.000 0.000 0.285 194 I C -1.786 174.356 176.117 0.041 0.000 1.168 194 I CA -1.539 59.795 61.300 0.057 0.000 1.424 194 I CB 0.227 38.255 38.000 0.047 0.000 1.377 194 I HN -0.142 nan 8.210 nan 0.000 0.560 195 P HA 0.115 nan 4.420 nan 0.000 0.269 195 P C -2.432 174.883 177.300 0.026 0.000 1.209 195 P CA -1.020 62.095 63.100 0.024 0.000 0.776 195 P CB -0.251 31.453 31.700 0.008 0.000 0.876 196 P HA -0.002 nan 4.420 nan 0.000 0.264 196 P C -0.374 176.943 177.300 0.028 0.000 1.183 196 P CA 0.553 63.666 63.100 0.022 0.000 0.763 196 P CB -0.095 31.617 31.700 0.020 0.000 0.807 197 T N 4.474 119.041 114.554 0.022 0.000 2.738 197 T HA 0.243 4.593 4.350 -0.000 0.000 0.293 197 T C 0.573 175.294 174.700 0.035 0.000 0.913 197 T CA -0.203 61.910 62.100 0.021 0.000 1.103 197 T CB -0.370 68.488 68.868 -0.017 0.000 0.880 197 T HN 0.153 nan 8.240 nan 0.000 0.526 198 L N 5.080 126.340 121.223 0.061 0.000 2.456 198 L HA 0.383 4.723 4.340 -0.000 0.000 0.257 198 L C -1.871 175.059 176.870 0.101 0.000 1.162 198 L CA -2.455 52.434 54.840 0.082 0.000 0.808 198 L CB -0.110 42.012 42.059 0.104 0.000 1.136 198 L HN 0.315 nan 8.230 nan 0.000 0.466 199 P HA 0.053 nan 4.420 nan 0.000 0.268 199 P C 0.457 177.868 177.300 0.186 0.000 1.208 199 P CA 0.347 63.535 63.100 0.146 0.000 0.777 199 P CB 0.480 32.258 31.700 0.130 0.000 0.875 200 G N 0.770 109.721 108.800 0.252 0.000 2.221 200 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.265 200 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.265 200 G C 0.048 175.138 174.900 0.316 0.000 1.041 200 G CA 0.055 45.312 45.100 0.263 0.000 0.807 200 G HN 0.580 nan 8.290 nan 0.000 0.502 201 T N 1.893 116.636 114.554 0.315 0.000 2.997 201 T HA 0.322 4.672 4.350 -0.000 0.000 0.311 201 T C 0.312 175.205 174.700 0.321 0.000 1.079 201 T CA -0.387 61.880 62.100 0.278 0.000 0.982 201 T CB 0.112 69.026 68.868 0.077 0.000 1.032 201 T HN 0.383 nan 8.240 nan 0.000 0.581 202 N N 3.672 122.634 118.700 0.437 0.000 2.426 202 N HA 0.360 5.100 4.740 -0.000 0.000 0.257 202 N C -0.761 175.022 175.510 0.454 0.000 1.002 202 N CA -0.351 52.992 53.050 0.490 0.000 0.942 202 N CB 1.954 40.679 38.487 0.396 0.000 1.112 202 N HN 0.549 nan 8.380 nan 0.000 0.499 203 I N 2.191 122.988 120.570 0.377 0.000 2.389 203 I HA 0.258 4.427 4.170 -0.000 0.000 0.288 203 I C -0.863 175.445 176.117 0.318 0.000 0.999 203 I CA -0.849 60.625 61.300 0.290 0.000 1.129 203 I CB 1.208 39.258 38.000 0.083 0.000 1.288 203 I HN 0.045 nan 8.210 nan 0.000 0.444 204 V N 8.289 128.378 119.914 0.293 0.000 2.385 204 V HA 0.356 4.476 4.120 -0.000 0.000 0.269 204 V C 0.250 176.467 176.094 0.205 0.000 1.043 204 V CA -0.342 62.111 62.300 0.255 0.000 0.906 204 V CB 0.973 32.914 31.823 0.197 0.000 0.995 204 V HN 0.567 nan 8.190 nan 0.000 0.467 205 L N 3.824 125.155 121.223 0.179 0.000 2.334 205 L HA 0.830 5.170 4.340 -0.000 0.000 0.270 205 L C 0.789 177.761 176.870 0.170 0.000 1.018 205 L CA -0.512 54.412 54.840 0.140 0.000 0.811 205 L CB 1.738 43.877 42.059 0.134 0.000 1.271 205 L HN 0.701 nan 8.230 nan 0.000 0.443 206 G N 0.039 108.945 108.800 0.175 0.000 2.441 206 G HA2 0.696 4.655 3.960 -0.000 0.000 0.334 206 G HA3 0.696 4.655 3.960 -0.000 0.000 0.334 206 G C -1.310 173.688 174.900 0.163 0.000 1.161 206 G CA -0.453 44.826 45.100 0.299 0.000 0.935 206 G HN 0.718 nan 8.290 nan 0.000 0.488 207 A N 0.196 123.123 122.820 0.177 0.000 2.343 207 A HA 0.813 5.133 4.320 -0.000 0.000 0.316 207 A C -1.213 176.427 177.584 0.094 0.000 1.104 207 A CA -0.560 51.535 52.037 0.097 0.000 0.768 207 A CB 1.625 20.662 19.000 0.062 0.000 1.213 207 A HN 1.465 nan 8.150 nan 0.000 0.456 208 L N 3.317 124.569 121.223 0.047 0.000 2.787 208 L HA 0.511 4.851 4.340 -0.000 0.000 0.260 208 L C -2.839 174.054 176.870 0.037 0.000 0.921 208 L CA -0.749 54.105 54.840 0.022 0.000 0.984 208 L CB 1.768 43.782 42.059 -0.075 0.000 1.519 208 L HN 0.500 nan 8.230 nan 0.000 0.452 209 P HA 0.152 nan 4.420 nan 0.000 0.266 209 P C 0.400 177.748 177.300 0.080 0.000 1.195 209 P CA 0.006 63.137 63.100 0.052 0.000 0.768 209 P CB 0.713 32.436 31.700 0.039 0.000 0.838 210 E N 1.385 121.631 120.200 0.078 0.000 2.070 210 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 210 E C 0.834 177.477 176.600 0.073 0.000 1.004 210 E CA 1.623 58.074 56.400 0.084 0.000 0.805 210 E CB -0.045 29.677 29.700 0.036 0.000 0.744 210 E HN 0.405 nan 8.360 nan 0.000 0.451 211 D N -0.048 120.381 120.400 0.048 0.000 2.104 211 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 211 D C 2.044 178.376 176.300 0.052 0.000 0.994 211 D CA 0.985 55.007 54.000 0.038 0.000 0.830 211 D CB -0.219 40.597 40.800 0.027 0.000 0.959 211 D HN 0.139 nan 8.370 nan 0.000 0.452 212 R N -0.562 119.974 120.500 0.059 0.000 2.115 212 R HA -0.098 4.242 4.340 -0.000 0.000 0.230 212 R C 2.199 178.554 176.300 0.091 0.000 1.111 212 R CA 0.847 56.981 56.100 0.058 0.000 0.976 212 R CB -0.383 29.942 30.300 0.042 0.000 0.870 212 R HN 0.486 nan 8.270 nan 0.000 0.445 213 H N 0.386 119.448 119.070 -0.014 0.000 2.353 213 H HA -0.051 4.505 4.556 -0.000 0.000 0.300 213 H C 2.135 177.441 175.328 -0.037 0.000 1.090 213 H CA 1.345 57.371 56.048 -0.037 0.000 1.327 213 H CB 0.126 29.858 29.762 -0.049 0.000 1.383 213 H HN 0.081 nan 8.280 nan 0.000 0.508 214 I N 0.382 121.007 120.570 0.092 0.000 2.163 214 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 214 I C 2.291 178.429 176.117 0.034 0.000 1.085 214 I CA 1.730 63.036 61.300 0.008 0.000 1.347 214 I CB -0.295 37.702 38.000 -0.005 0.000 1.044 214 I HN 0.401 nan 8.210 nan 0.000 0.408 215 D N 0.756 121.183 120.400 0.045 0.000 2.104 215 D HA -0.250 4.389 4.640 -0.000 0.000 0.194 215 D C 2.337 178.662 176.300 0.042 0.000 0.994 215 D CA 1.538 55.560 54.000 0.036 0.000 0.830 215 D CB -0.025 40.795 40.800 0.034 0.000 0.959 215 D HN 0.050 nan 8.370 nan 0.000 0.452 216 R N -0.767 119.768 120.500 0.058 0.000 2.081 216 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 216 R C 2.297 178.635 176.300 0.064 0.000 1.131 216 R CA 0.939 57.070 56.100 0.052 0.000 0.960 216 R CB -0.402 29.918 30.300 0.034 0.000 0.856 216 R HN 0.254 nan 8.270 nan 0.000 0.436 217 L N 0.529 121.807 121.223 0.092 0.000 2.012 217 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 217 L C 2.185 179.081 176.870 0.043 0.000 1.073 217 L CA 2.209 57.091 54.840 0.070 0.000 0.748 217 L CB -0.738 41.328 42.059 0.012 0.000 0.891 217 L HN 0.218 nan 8.230 nan 0.000 0.431 218 A N 0.095 122.932 122.820 0.029 0.000 1.978 218 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 218 A C 1.932 179.527 177.584 0.018 0.000 1.170 218 A CA 1.946 53.994 52.037 0.018 0.000 0.636 218 A CB -0.686 18.322 19.000 0.014 0.000 0.810 218 A HN 0.683 nan 8.150 nan 0.000 0.448 219 K N -0.511 119.904 120.400 0.024 0.000 2.570 219 K HA 0.193 4.513 4.320 -0.000 0.000 0.210 219 K C 0.279 176.894 176.600 0.026 0.000 1.048 219 K CA -0.017 56.283 56.287 0.021 0.000 1.167 219 K CB 0.022 32.534 32.500 0.020 0.000 0.892 219 K HN 0.544 nan 8.250 nan 0.000 0.480 220 R N 0.017 120.537 120.500 0.033 0.000 2.470 220 R HA 0.151 4.491 4.340 -0.000 0.000 0.296 220 R C -1.061 175.267 176.300 0.047 0.000 1.187 220 R CA -0.619 55.506 56.100 0.042 0.000 1.310 220 R CB 0.055 30.386 30.300 0.051 0.000 1.369 220 R HN -0.058 nan 8.270 nan 0.000 0.733 221 Q N 1.985 121.798 119.800 0.021 0.000 2.332 221 Q HA 0.240 4.580 4.340 -0.000 0.000 0.263 221 Q C -0.208 175.783 176.000 -0.014 0.000 0.979 221 Q CA 0.203 56.001 55.803 -0.009 0.000 0.885 221 Q CB 1.562 30.277 28.738 -0.038 0.000 1.218 221 Q HN 0.323 nan 8.270 nan 0.000 0.405 222 R N 2.367 122.844 120.500 -0.038 0.000 2.543 222 R HA 0.353 4.693 4.340 -0.000 0.000 0.268 222 R C -2.111 174.165 176.300 -0.040 0.000 1.067 222 R CA -1.889 54.204 56.100 -0.012 0.000 1.142 222 R CB -0.251 30.063 30.300 0.023 0.000 1.110 222 R HN 0.324 nan 8.270 nan 0.000 0.549 223 P HA -0.046 nan 4.420 nan 0.000 0.258 223 P C 0.457 177.743 177.300 -0.023 0.000 1.187 223 P CA 1.090 64.187 63.100 -0.005 0.000 0.767 223 P CB 0.204 31.919 31.700 0.025 0.000 0.770 224 G N 2.022 110.795 108.800 -0.045 0.000 2.195 224 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.246 224 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.246 224 G C 0.214 175.044 174.900 -0.117 0.000 0.984 224 G CA -0.039 45.034 45.100 -0.044 0.000 0.633 224 G HN 0.611 nan 8.290 nan 0.000 0.525 225 E N 0.502 120.549 120.200 -0.256 0.000 2.383 225 E HA 0.545 4.894 4.350 -0.000 0.000 0.264 225 E C 0.393 176.754 176.600 -0.398 0.000 1.050 225 E CA -0.492 55.529 56.400 -0.632 0.000 0.896 225 E CB 0.370 29.696 29.700 -0.624 0.000 0.982 225 E HN 0.418 nan 8.360 nan 0.000 0.424 226 R N 2.701 122.944 120.500 -0.428 0.000 2.562 226 R HA 0.279 4.619 4.340 -0.000 0.000 0.298 226 R C -0.947 175.334 176.300 -0.031 0.000 0.961 226 R CA -1.069 54.974 56.100 -0.094 0.000 0.881 226 R CB 1.138 31.472 30.300 0.056 0.000 1.159 226 R HN 0.401 nan 8.270 nan 0.000 0.450 227 L N 3.365 124.583 121.223 -0.008 0.000 2.536 227 L HA 0.102 4.442 4.340 -0.000 0.000 0.282 227 L C -0.670 176.245 176.870 0.075 0.000 1.147 227 L CA 0.553 55.410 54.840 0.028 0.000 0.936 227 L CB -0.160 41.904 42.059 0.009 0.000 1.279 227 L HN 0.459 nan 8.230 nan 0.000 0.461 228 D N 4.176 124.655 120.400 0.131 0.000 2.441 228 D HA 0.169 4.808 4.640 -0.000 0.000 0.231 228 D C 0.917 177.263 176.300 0.077 0.000 1.073 228 D CA -0.310 53.769 54.000 0.131 0.000 0.850 228 D CB 0.979 41.903 40.800 0.207 0.000 1.062 228 D HN 0.533 nan 8.370 nan 0.000 0.524 229 L N 2.665 123.907 121.223 0.032 0.000 2.217 229 L HA -0.005 4.335 4.340 -0.000 0.000 0.211 229 L C 2.303 179.164 176.870 -0.014 0.000 1.107 229 L CA 0.786 55.622 54.840 -0.007 0.000 0.783 229 L CB -0.213 41.838 42.059 -0.012 0.000 0.919 229 L HN 0.408 nan 8.230 nan 0.000 0.442 230 A N -0.051 122.770 122.820 0.002 0.000 1.897 230 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 230 A C 2.236 179.811 177.584 -0.015 0.000 1.181 230 A CA 1.594 53.622 52.037 -0.015 0.000 0.620 230 A CB -0.374 18.616 19.000 -0.016 0.000 0.821 230 A HN 0.323 nan 8.150 nan 0.000 0.443 231 M N -0.581 119.031 119.600 0.020 0.000 2.117 231 M HA -0.053 4.427 4.480 -0.000 0.000 0.262 231 M C 1.822 178.138 176.300 0.027 0.000 1.065 231 M CA 1.516 56.840 55.300 0.040 0.000 1.114 231 M CB -0.657 32.010 32.600 0.111 0.000 1.361 231 M HN 0.320 nan 8.290 nan 0.000 0.408 232 L N 0.461 121.678 121.223 -0.009 0.000 2.042 232 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 232 L C 2.308 179.106 176.870 -0.120 0.000 1.076 232 L CA 2.336 57.095 54.840 -0.135 0.000 0.749 232 L CB -1.345 40.573 42.059 -0.235 0.000 0.893 232 L HN 0.357 nan 8.230 nan 0.000 0.432 233 A N -0.607 122.166 122.820 -0.078 0.000 1.877 233 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 233 A C 2.455 180.008 177.584 -0.051 0.000 1.186 233 A CA 1.881 53.883 52.037 -0.059 0.000 0.620 233 A CB -1.209 17.761 19.000 -0.049 0.000 0.822 233 A HN 0.580 nan 8.150 nan 0.000 0.443 234 A N -0.500 122.286 122.820 -0.056 0.000 1.877 234 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 234 A C 2.097 179.636 177.584 -0.075 0.000 1.186 234 A CA 1.768 53.764 52.037 -0.070 0.000 0.620 234 A CB -0.558 18.395 19.000 -0.078 0.000 0.822 234 A HN 0.544 nan 8.150 nan 0.000 0.443 235 I N -0.397 120.134 120.570 -0.066 0.000 2.315 235 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 235 I C 2.393 178.548 176.117 0.063 0.000 1.117 235 I CA 1.212 62.474 61.300 -0.063 0.000 1.404 235 I CB -0.346 37.607 38.000 -0.077 0.000 1.071 235 I HN 0.239 nan 8.210 nan 0.000 0.419 236 R N -0.345 120.177 120.500 0.038 0.000 2.081 236 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 236 R C 2.481 178.820 176.300 0.066 0.000 1.131 236 R CA 1.477 57.628 56.100 0.085 0.000 0.960 236 R CB -0.419 29.914 30.300 0.054 0.000 0.856 236 R HN 0.311 nan 8.270 nan 0.000 0.436 237 R N 0.652 121.157 120.500 0.008 0.000 2.070 237 R HA -0.136 4.203 4.340 -0.000 0.000 0.233 237 R C 2.076 178.355 176.300 -0.036 0.000 1.137 237 R CA 1.647 57.737 56.100 -0.016 0.000 0.945 237 R CB -0.317 29.956 30.300 -0.045 0.000 0.845 237 R HN 0.045 nan 8.270 nan 0.000 0.430 238 V N 0.343 120.210 119.914 -0.078 0.000 2.252 238 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 238 V C 2.033 178.019 176.094 -0.180 0.000 1.056 238 V CA 1.985 64.182 62.300 -0.171 0.000 1.022 238 V CB -0.690 30.969 31.823 -0.273 0.000 0.641 238 V HN 0.382 nan 8.190 nan 0.000 0.445 239 Y N 1.097 121.360 120.300 -0.061 0.000 2.274 239 Y HA -0.072 4.478 4.550 -0.000 0.000 0.290 239 Y C 2.466 178.358 175.900 -0.013 0.000 1.145 239 Y CA 1.422 59.505 58.100 -0.028 0.000 1.203 239 Y CB -0.946 37.513 38.460 -0.002 0.000 0.984 239 Y HN 0.279 nan 8.280 nan 0.000 0.533 240 G N -0.292 108.576 108.800 0.114 0.000 2.402 240 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 240 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 240 G C 1.627 176.543 174.900 0.027 0.000 1.162 240 G CA 0.842 45.984 45.100 0.069 0.000 0.777 240 G HN 0.343 nan 8.290 nan 0.000 0.539 241 L N -0.195 121.019 121.223 -0.015 0.000 2.083 241 L HA -0.025 4.315 4.340 -0.000 0.000 0.209 241 L C 2.677 179.513 176.870 -0.056 0.000 1.083 241 L CA 0.516 55.328 54.840 -0.047 0.000 0.752 241 L CB -0.479 41.526 42.059 -0.089 0.000 0.899 241 L HN 0.235 nan 8.230 nan 0.000 0.433 242 L N 0.419 121.599 121.223 -0.071 0.000 2.012 242 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 242 L C 2.662 179.526 176.870 -0.010 0.000 1.073 242 L CA 2.096 56.893 54.840 -0.073 0.000 0.748 242 L CB -0.709 41.287 42.059 -0.104 0.000 0.891 242 L HN 0.145 nan 8.230 nan 0.000 0.431 243 A N -0.336 122.504 122.820 0.034 0.000 1.902 243 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 243 A C 2.077 179.685 177.584 0.041 0.000 1.181 243 A CA 1.944 54.006 52.037 0.042 0.000 0.623 243 A CB -0.872 18.163 19.000 0.059 0.000 0.818 243 A HN 0.631 nan 8.150 nan 0.000 0.443 244 N N -0.160 118.566 118.700 0.044 0.000 2.166 244 N HA -0.099 4.640 4.740 -0.000 0.000 0.186 244 N C 1.714 177.286 175.510 0.104 0.000 1.019 244 N CA 1.907 54.997 53.050 0.067 0.000 0.856 244 N CB -0.928 37.590 38.487 0.052 0.000 0.993 244 N HN 0.513 nan 8.380 nan 0.000 0.426 245 T N 0.886 115.474 114.554 0.057 0.000 2.746 245 T HA -0.042 4.307 4.350 -0.000 0.000 0.267 245 T C 2.178 176.981 174.700 0.172 0.000 1.039 245 T CA 0.811 62.969 62.100 0.097 0.000 1.142 245 T CB -0.363 68.465 68.868 -0.067 0.000 0.866 245 T HN -0.028 nan 8.240 nan 0.000 0.444 246 V N 1.336 121.298 119.914 0.080 0.000 2.295 246 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 246 V C 2.654 178.800 176.094 0.088 0.000 1.049 246 V CA 1.723 64.060 62.300 0.061 0.000 1.024 246 V CB -0.554 31.267 31.823 -0.003 0.000 0.648 246 V HN 0.343 nan 8.190 nan 0.000 0.447 247 R N -1.311 119.245 120.500 0.093 0.000 2.073 247 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 247 R C 2.322 178.707 176.300 0.142 0.000 1.134 247 R CA 2.106 58.260 56.100 0.091 0.000 0.952 247 R CB -0.602 29.746 30.300 0.081 0.000 0.850 247 R HN 0.655 nan 8.270 nan 0.000 0.433 248 Y N 1.407 121.753 120.300 0.076 0.000 2.081 248 Y HA -0.274 4.276 4.550 -0.000 0.000 0.280 248 Y C 1.814 177.778 175.900 0.105 0.000 1.163 248 Y CA 1.770 59.932 58.100 0.103 0.000 1.135 248 Y CB -0.297 38.258 38.460 0.159 0.000 0.970 248 Y HN -0.027 nan 8.280 nan 0.000 0.498 249 L N -0.065 121.279 121.223 0.202 0.000 2.046 249 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 249 L C 2.555 179.426 176.870 0.001 0.000 1.077 249 L CA 1.680 56.574 54.840 0.090 0.000 0.747 249 L CB -0.690 41.491 42.059 0.203 0.000 0.896 249 L HN 0.299 nan 8.230 nan 0.000 0.432 250 Q N -0.985 118.828 119.800 0.021 0.000 2.170 250 Q HA -0.169 4.171 4.340 -0.000 0.000 0.203 250 Q C 2.039 178.027 176.000 -0.021 0.000 0.976 250 Q CA 1.288 57.091 55.803 0.001 0.000 0.858 250 Q CB -0.147 28.596 28.738 0.008 0.000 0.907 250 Q HN 0.551 nan 8.270 nan 0.000 0.433 251 C N -0.141 119.135 119.300 -0.040 0.000 2.578 251 C HA 0.276 4.736 4.460 -0.000 0.000 0.285 251 C C 1.457 176.384 174.990 -0.105 0.000 1.297 251 C CA 0.389 59.373 59.018 -0.056 0.000 1.690 251 C CB -0.960 26.758 27.740 -0.037 0.000 1.773 251 C HN 0.791 nan 8.230 nan 0.000 0.594 252 G N 0.324 109.044 108.800 -0.133 0.000 2.157 252 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.239 252 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.239 252 G C 0.360 175.103 174.900 -0.263 0.000 0.982 252 G CA -0.096 44.913 45.100 -0.153 0.000 0.650 252 G HN 0.797 nan 8.290 nan 0.000 0.527 253 G N 0.062 108.554 108.800 -0.513 0.000 2.380 253 G HA2 0.481 4.441 3.960 -0.000 0.000 0.242 253 G HA3 0.481 4.441 3.960 -0.000 0.000 0.242 253 G C 0.296 174.919 174.900 -0.462 0.000 1.298 253 G CA 1.065 45.599 45.100 -0.943 0.000 0.878 253 G HN 1.338 nan 8.290 nan 0.000 0.542 254 S N 3.337 118.904 115.700 -0.222 0.000 2.594 254 S HA 0.259 4.729 4.470 -0.000 0.000 0.322 254 S C 1.161 175.746 174.600 -0.025 0.000 1.085 254 S CA -0.862 57.272 58.200 -0.111 0.000 1.116 254 S CB 0.102 63.207 63.200 -0.159 0.000 0.979 254 S HN 0.755 nan 8.310 nan 0.000 0.465 255 W N 6.217 127.447 121.300 -0.116 0.000 2.321 255 W HA -0.213 4.447 4.660 -0.001 0.000 0.306 255 W C 1.043 177.523 176.519 -0.064 0.000 1.217 255 W CA 0.965 58.140 57.345 -0.283 0.000 1.257 255 W CB -0.677 28.114 29.460 -1.115 0.000 1.145 255 W HN 0.660 nan 8.180 nan 0.000 0.509 256 R N 0.873 120.709 120.500 -1.106 0.000 2.096 256 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 256 R C 2.416 178.519 176.300 -0.328 0.000 1.127 256 R CA 2.063 57.557 56.100 -1.009 0.000 0.968 256 R CB -0.587 29.066 30.300 -1.079 0.000 0.861 256 R HN 0.357 nan 8.270 nan 0.000 0.440 257 E N 0.583 120.647 120.200 -0.227 0.000 2.107 257 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 257 E C 0.663 177.265 176.600 0.004 0.000 0.982 257 E CA 1.231 57.575 56.400 -0.093 0.000 0.809 257 E CB 0.206 29.850 29.700 -0.093 0.000 0.756 257 E HN 0.215 nan 8.360 nan 0.000 0.459 258 D N -0.282 120.156 120.400 0.063 0.000 2.339 258 D HA -0.072 4.568 4.640 -0.000 0.000 0.217 258 D C 1.137 177.526 176.300 0.149 0.000 1.050 258 D CA -0.084 53.971 54.000 0.092 0.000 0.856 258 D CB -0.392 40.486 40.800 0.129 0.000 0.922 258 D HN 0.375 nan 8.370 nan 0.000 0.518 259 W N 2.081 123.401 121.300 0.034 0.000 2.305 259 W HA -0.220 4.440 4.660 -0.001 0.000 0.308 259 W C 1.853 178.417 176.519 0.075 0.000 1.226 259 W CA 1.895 59.307 57.345 0.111 0.000 1.253 259 W CB -0.337 29.231 29.460 0.180 0.000 1.146 259 W HN 0.064 nan 8.180 nan 0.000 0.507 260 G N 0.282 109.163 108.800 0.135 0.000 2.462 260 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 260 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 260 G C 1.369 176.250 174.900 -0.031 0.000 1.121 260 G CA 0.893 46.014 45.100 0.035 0.000 0.758 260 G HN 0.461 nan 8.290 nan 0.000 0.559 261 Q N -0.392 119.392 119.800 -0.028 0.000 2.364 261 Q HA 0.128 4.467 4.340 -0.000 0.000 0.207 261 Q C 2.330 178.333 176.000 0.005 0.000 0.970 261 Q CA 0.345 56.149 55.803 0.002 0.000 0.888 261 Q CB -0.141 28.571 28.738 -0.043 0.000 0.951 261 Q HN 0.472 nan 8.270 nan 0.000 0.469 262 L N -0.518 120.625 121.223 -0.134 0.000 2.395 262 L HA -0.046 4.294 4.340 -0.000 0.000 0.218 262 L C 1.672 178.448 176.870 -0.157 0.000 1.130 262 L CA 0.577 55.307 54.840 -0.183 0.000 0.826 262 L CB 0.120 41.910 42.059 -0.448 0.000 0.941 262 L HN 0.047 nan 8.230 nan 0.000 0.451 263 S N -0.739 114.880 115.700 -0.136 0.000 2.523 263 S HA 0.189 4.658 4.470 -0.000 0.000 0.217 263 S C 1.160 175.736 174.600 -0.039 0.000 0.996 263 S CA 0.012 58.161 58.200 -0.085 0.000 0.921 263 S CB 0.400 63.554 63.200 -0.077 0.000 0.829 263 S HN 0.445 nan 8.310 nan 0.000 0.495 281 R N 0.330 120.870 120.500 0.067 0.000 2.766 281 R HA 0.839 5.179 4.340 -0.000 0.000 0.270 281 R C -2.811 173.593 176.300 0.173 0.000 1.035 281 R CA -1.700 54.467 56.100 0.111 0.000 0.911 281 R CB -0.007 30.345 30.300 0.086 0.000 1.243 281 R HN -0.087 nan 8.270 nan 0.000 0.460 282 P HA 0.025 nan 4.420 nan 0.000 0.270 282 P C -0.874 176.589 177.300 0.272 0.000 1.223 282 P CA -0.149 63.080 63.100 0.214 0.000 0.785 282 P CB 0.300 32.112 31.700 0.186 0.000 0.923 283 H N 1.644 120.779 119.070 0.109 0.000 2.707 283 H HA 0.085 4.641 4.556 -0.000 0.000 0.359 283 H C 1.246 176.575 175.328 0.002 0.000 1.113 283 H CA -0.071 56.028 56.048 0.085 0.000 1.422 283 H CB 0.855 30.642 29.762 0.041 0.000 1.443 283 H HN 0.434 nan 8.280 nan 0.000 0.591 284 I N 3.401 123.799 120.570 -0.287 0.000 2.423 284 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 284 I C 2.044 178.150 176.117 -0.017 0.000 1.151 284 I CA 1.595 62.727 61.300 -0.280 0.000 1.421 284 I CB -0.358 37.504 38.000 -0.230 0.000 1.079 284 I HN 0.782 nan 8.210 nan 0.000 0.431 285 G N -0.232 108.741 108.800 0.289 0.000 2.498 285 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 285 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 285 G C 0.903 175.854 174.900 0.086 0.000 1.119 285 G CA 0.701 45.932 45.100 0.219 0.000 0.766 285 G HN 0.410 nan 8.290 nan 0.000 0.552 286 D N 0.323 120.777 120.400 0.089 0.000 2.525 286 D HA 0.143 4.783 4.640 -0.000 0.000 0.229 286 D C 1.034 177.332 176.300 -0.002 0.000 1.202 286 D CA 0.272 54.292 54.000 0.034 0.000 0.828 286 D CB 0.526 41.359 40.800 0.055 0.000 1.008 286 D HN 0.407 nan 8.370 nan 0.000 0.493 287 T N -3.596 110.938 114.554 -0.033 0.000 2.858 287 T HA 0.419 4.768 4.350 -0.000 0.000 0.285 287 T C 1.307 175.945 174.700 -0.102 0.000 1.052 287 T CA -0.705 61.352 62.100 -0.072 0.000 1.009 287 T CB 1.079 69.881 68.868 -0.109 0.000 1.241 287 T HN -0.158 nan 8.240 nan 0.000 0.542 288 L N -0.422 120.676 121.223 -0.209 0.000 2.362 288 L HA 0.085 4.425 4.340 -0.000 0.000 0.219 288 L C 2.067 178.839 176.870 -0.163 0.000 1.134 288 L CA 0.933 55.631 54.840 -0.236 0.000 0.807 288 L CB -0.690 41.208 42.059 -0.268 0.000 0.927 288 L HN 0.586 nan 8.230 nan 0.000 0.447 289 F N 0.160 120.151 119.950 0.069 0.000 2.216 289 F HA -0.213 4.313 4.527 -0.001 0.000 0.300 289 F C 2.792 178.670 175.800 0.129 0.000 1.085 289 F CA 1.597 59.713 58.000 0.193 0.000 1.326 289 F CB -1.389 37.721 39.000 0.183 0.000 1.027 289 F HN 0.195 nan 8.300 nan 0.000 0.497 290 T N -1.376 113.238 114.554 0.100 0.000 2.833 290 T HA -0.186 4.163 4.350 -0.000 0.000 0.269 290 T C 1.974 176.601 174.700 -0.121 0.000 1.054 290 T CA 1.158 63.236 62.100 -0.036 0.000 1.135 290 T CB -0.865 67.965 68.868 -0.064 0.000 0.869 290 T HN 0.321 nan 8.240 nan 0.000 0.466 291 L N -0.714 120.337 121.223 -0.286 0.000 2.201 291 L HA 0.094 4.434 4.340 -0.000 0.000 0.212 291 L C 1.859 178.326 176.870 -0.672 0.000 1.105 291 L CA 1.036 55.560 54.840 -0.525 0.000 0.775 291 L CB -0.665 40.890 42.059 -0.841 0.000 0.913 291 L HN 0.210 nan 8.230 nan 0.000 0.440 292 F N -0.493 119.462 119.950 0.008 0.000 2.804 292 F HA 0.073 4.600 4.527 -0.001 0.000 0.303 292 F C 1.722 177.663 175.800 0.235 0.000 1.154 292 F CA 0.058 58.081 58.000 0.038 0.000 1.401 292 F CB -0.434 38.574 39.000 0.014 0.000 1.106 292 F HN -0.063 nan 8.300 nan 0.000 0.568 293 R N 1.459 122.096 120.500 0.228 0.000 4.518 293 R HA 0.538 4.877 4.340 -0.000 0.000 0.243 293 R C -0.584 175.763 176.300 0.079 0.000 1.720 293 R CA -0.149 56.038 56.100 0.145 0.000 1.526 293 R CB -0.487 29.705 30.300 -0.179 0.000 1.425 293 R HN 0.091 nan 8.270 nan 0.000 0.787 294 A N 1.930 124.807 122.820 0.094 0.000 2.304 294 A HA 0.445 4.765 4.320 -0.000 0.000 0.323 294 A C -1.826 175.799 177.584 0.069 0.000 1.195 294 A CA -1.781 50.294 52.037 0.064 0.000 0.826 294 A CB 1.091 20.078 19.000 -0.021 0.000 1.184 294 A HN 0.362 nan 8.150 nan 0.000 0.496 295 P HA -0.192 nan 4.420 nan 0.000 0.217 295 P C 0.605 177.951 177.300 0.077 0.000 1.148 295 P CA 1.382 64.526 63.100 0.073 0.000 0.828 295 P CB 0.294 32.031 31.700 0.061 0.000 0.783 296 E N -0.102 120.130 120.200 0.053 0.000 2.204 296 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 296 E C 1.837 178.463 176.600 0.043 0.000 0.990 296 E CA 0.833 57.260 56.400 0.045 0.000 0.821 296 E CB -0.771 28.931 29.700 0.005 0.000 0.750 296 E HN 0.336 nan 8.360 nan 0.000 0.477 297 L N 0.115 121.317 121.223 -0.035 0.000 2.607 297 L HA 0.224 4.564 4.340 -0.000 0.000 0.228 297 L C 0.162 177.211 176.870 0.297 0.000 1.123 297 L CA -0.166 54.630 54.840 -0.074 0.000 0.890 297 L CB -0.074 41.762 42.059 -0.371 0.000 1.103 297 L HN 0.021 nan 8.230 nan 0.000 0.468 298 L N -0.229 121.110 121.223 0.194 0.000 2.331 298 L HA 0.679 5.019 4.340 -0.000 0.000 0.275 298 L C 0.460 177.280 176.870 -0.083 0.000 1.022 298 L CA -0.612 54.254 54.840 0.044 0.000 0.812 298 L CB 1.567 43.674 42.059 0.081 0.000 1.257 298 L HN -0.076 nan 8.230 nan 0.000 0.435 299 A N 2.502 125.050 122.820 -0.453 0.000 2.259 299 A HA 0.479 4.799 4.320 -0.000 0.000 0.278 299 A C -1.746 175.790 177.584 -0.081 0.000 1.107 299 A CA -1.146 50.663 52.037 -0.380 0.000 0.828 299 A CB -0.241 18.413 19.000 -0.577 0.000 1.111 299 A HN 0.647 nan 8.150 nan 0.000 0.498 300 P HA -0.150 nan 4.420 nan 0.000 0.218 300 P C 0.651 177.953 177.300 0.004 0.000 1.146 300 P CA 1.646 64.758 63.100 0.019 0.000 0.813 300 P CB -0.042 31.680 31.700 0.035 0.000 0.778 301 N N -1.489 117.201 118.700 -0.016 0.000 2.322 301 N HA 0.083 4.823 4.740 -0.000 0.000 0.194 301 N C 1.217 176.730 175.510 0.005 0.000 1.126 301 N CA 0.711 53.758 53.050 -0.005 0.000 0.845 301 N CB -0.785 37.697 38.487 -0.009 0.000 0.976 301 N HN 0.182 nan 8.380 nan 0.000 0.475 302 G N -0.500 108.301 108.800 0.002 0.000 2.195 302 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 302 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 302 G C -0.635 174.307 174.900 0.069 0.000 0.984 302 G CA 0.156 45.282 45.100 0.043 0.000 0.633 302 G HN 0.459 nan 8.290 nan 0.000 0.525 303 D N 0.425 120.822 120.400 -0.004 0.000 2.382 303 D HA 0.391 5.031 4.640 -0.000 0.000 0.245 303 D C 0.947 177.204 176.300 -0.072 0.000 1.120 303 D CA -0.293 53.703 54.000 -0.007 0.000 0.890 303 D CB 1.045 41.802 40.800 -0.071 0.000 1.201 303 D HN 0.256 nan 8.370 nan 0.000 0.433 304 L N 2.614 123.838 121.223 0.002 0.000 2.416 304 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 304 L C -0.079 176.777 176.870 -0.024 0.000 1.161 304 L CA -0.437 54.415 54.840 0.020 0.000 0.845 304 L CB 0.229 42.240 42.059 -0.079 0.000 1.119 304 L HN 0.335 nan 8.230 nan 0.000 0.464 305 Y N 3.758 124.153 120.300 0.159 0.000 2.578 305 Y HA -0.086 4.464 4.550 -0.000 0.000 0.339 305 Y C 1.734 177.557 175.900 -0.128 0.000 1.231 305 Y CA 0.164 58.261 58.100 -0.005 0.000 1.461 305 Y CB 0.245 38.662 38.460 -0.072 0.000 1.323 305 Y HN 0.582 nan 8.280 nan 0.000 0.590 306 N N 0.869 119.519 118.700 -0.083 0.000 2.166 306 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 306 N C 1.800 176.987 175.510 -0.538 0.000 1.019 306 N CA 1.660 54.529 53.050 -0.303 0.000 0.856 306 N CB -0.227 38.004 38.487 -0.426 0.000 0.993 306 N HN 0.506 nan 8.380 nan 0.000 0.426 307 V N 0.299 119.856 119.914 -0.595 0.000 2.287 307 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 307 V C 1.951 177.825 176.094 -0.367 0.000 1.053 307 V CA 1.593 63.514 62.300 -0.631 0.000 1.027 307 V CB -1.090 30.229 31.823 -0.840 0.000 0.646 307 V HN 0.031 nan 8.190 nan 0.000 0.447 308 F N 1.437 121.349 119.950 -0.064 0.000 2.206 308 F HA 0.198 4.724 4.527 -0.001 0.000 0.298 308 F C 2.600 178.346 175.800 -0.090 0.000 1.090 308 F CA 0.683 58.639 58.000 -0.073 0.000 1.323 308 F CB -1.363 37.611 39.000 -0.043 0.000 1.028 308 F HN 0.111 nan 8.300 nan 0.000 0.492 309 A N -0.446 122.453 122.820 0.132 0.000 1.933 309 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 309 A C 1.978 179.798 177.584 0.394 0.000 1.175 309 A CA 1.413 53.594 52.037 0.241 0.000 0.628 309 A CB -1.293 17.914 19.000 0.345 0.000 0.814 309 A HN 0.451 nan 8.150 nan 0.000 0.444 310 W N -0.251 121.087 121.300 0.063 0.000 2.363 310 W HA -0.018 4.642 4.660 0.000 0.000 0.296 310 W C 2.764 179.288 176.519 0.009 0.000 1.212 310 W CA 0.769 58.139 57.345 0.043 0.000 1.260 310 W CB -0.970 28.486 29.460 -0.006 0.000 1.131 310 W HN 0.416 nan 8.180 nan 0.000 0.530 311 A N -0.309 122.624 122.820 0.188 0.000 1.969 311 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 311 A C 2.092 179.634 177.584 -0.071 0.000 1.169 311 A CA 1.347 53.406 52.037 0.037 0.000 0.635 311 A CB -0.889 18.108 19.000 -0.004 0.000 0.810 311 A HN 0.239 nan 8.150 nan 0.000 0.445 312 L N -0.563 120.571 121.223 -0.148 0.000 2.141 312 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 312 L C 1.847 178.727 176.870 0.018 0.000 1.094 312 L CA 1.160 55.818 54.840 -0.302 0.000 0.763 312 L CB -0.672 40.801 42.059 -0.977 0.000 0.908 312 L HN 0.307 nan 8.230 nan 0.000 0.437 313 D N -0.076 120.473 120.400 0.248 0.000 2.144 313 D HA -0.135 4.504 4.640 -0.000 0.000 0.199 313 D C 2.341 178.738 176.300 0.162 0.000 0.984 313 D CA 1.043 55.241 54.000 0.331 0.000 0.834 313 D CB -0.088 40.858 40.800 0.244 0.000 0.955 313 D HN 0.109 nan 8.370 nan 0.000 0.465 314 V N 1.254 121.220 119.914 0.086 0.000 2.295 314 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 314 V C 2.526 178.643 176.094 0.039 0.000 1.049 314 V CA 1.046 63.371 62.300 0.041 0.000 1.024 314 V CB -0.508 31.328 31.823 0.021 0.000 0.648 314 V HN 0.122 nan 8.190 nan 0.000 0.447 315 L N 1.003 122.233 121.223 0.013 0.000 1.990 315 L HA -0.185 4.154 4.340 -0.000 0.000 0.213 315 L C 2.487 179.397 176.870 0.065 0.000 1.072 315 L CA 2.570 57.397 54.840 -0.021 0.000 0.755 315 L CB -1.004 40.973 42.059 -0.137 0.000 0.889 315 L HN 0.238 nan 8.230 nan 0.000 0.432 316 A N -0.644 122.307 122.820 0.217 0.000 1.883 316 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 316 A C 2.478 180.164 177.584 0.170 0.000 1.186 316 A CA 2.221 54.452 52.037 0.323 0.000 0.624 316 A CB -0.726 18.564 19.000 0.483 0.000 0.822 316 A HN 0.556 nan 8.150 nan 0.000 0.444 317 K N -1.021 119.451 120.400 0.119 0.000 2.057 317 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 317 K C 2.228 178.846 176.600 0.030 0.000 1.049 317 K CA 1.161 57.485 56.287 0.062 0.000 0.931 317 K CB -0.122 32.402 32.500 0.040 0.000 0.714 317 K HN 0.264 nan 8.250 nan 0.000 0.440 318 R N 0.668 121.181 120.500 0.022 0.000 2.075 318 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 318 R C 2.379 178.660 176.300 -0.032 0.000 1.126 318 R CA 1.054 57.151 56.100 -0.005 0.000 0.963 318 R CB -0.669 29.628 30.300 -0.005 0.000 0.858 318 R HN 0.320 nan 8.270 nan 0.000 0.435 319 L N 0.003 121.214 121.223 -0.021 0.000 2.131 319 L HA -0.003 4.337 4.340 -0.000 0.000 0.206 319 L C 2.782 179.631 176.870 -0.036 0.000 1.087 319 L CA 0.803 55.617 54.840 -0.044 0.000 0.767 319 L CB -0.430 41.611 42.059 -0.030 0.000 0.917 319 L HN 0.138 nan 8.230 nan 0.000 0.441 320 R N 0.670 121.176 120.500 0.010 0.000 2.117 320 R HA -0.187 4.153 4.340 -0.000 0.000 0.243 320 R C 2.142 178.405 176.300 -0.062 0.000 1.143 320 R CA 1.901 58.003 56.100 0.004 0.000 0.968 320 R CB -0.103 30.221 30.300 0.039 0.000 0.863 320 R HN 0.419 nan 8.270 nan 0.000 0.444 321 S N -0.786 114.859 115.700 -0.092 0.000 2.605 321 S HA 0.157 4.626 4.470 -0.000 0.000 0.217 321 S C 0.663 175.054 174.600 -0.350 0.000 0.958 321 S CA -0.402 57.697 58.200 -0.169 0.000 0.919 321 S CB 0.039 63.185 63.200 -0.090 0.000 0.780 321 S HN 0.147 nan 8.310 nan 0.000 0.507 322 M N 2.582 122.006 119.600 -0.294 0.000 2.255 322 M HA 0.280 4.760 4.480 -0.000 0.000 0.336 322 M C -0.218 175.828 176.300 -0.422 0.000 1.135 322 M CA -0.149 54.951 55.300 -0.333 0.000 1.145 322 M CB 0.519 32.987 32.600 -0.220 0.000 1.473 322 M HN 0.209 nan 8.290 nan 0.000 0.462 323 H N 1.924 120.991 119.070 -0.005 0.000 2.623 323 H HA 0.362 4.917 4.556 -0.000 0.000 0.299 323 H C -0.971 174.243 175.328 -0.189 0.000 1.052 323 H CA -0.412 55.587 56.048 -0.083 0.000 1.231 323 H CB 0.424 30.251 29.762 0.108 0.000 1.389 323 H HN 0.322 nan 8.280 nan 0.000 0.469 324 V N 5.225 124.977 119.914 -0.270 0.000 2.509 324 V HA 0.251 4.371 4.120 -0.000 0.000 0.284 324 V C -0.152 175.622 176.094 -0.534 0.000 1.047 324 V CA -0.319 61.850 62.300 -0.218 0.000 0.952 324 V CB 0.506 32.269 31.823 -0.099 0.000 0.988 324 V HN 0.450 nan 8.190 nan 0.000 0.469 325 F N 4.289 124.286 119.950 0.079 0.000 2.540 325 F HA 0.607 5.134 4.527 -0.000 0.000 0.317 325 F C -0.190 175.639 175.800 0.048 0.000 1.104 325 F CA -0.881 57.154 58.000 0.058 0.000 0.913 325 F CB 1.728 40.759 39.000 0.052 0.000 1.170 325 F HN 0.159 nan 8.300 nan 0.000 0.450 326 I N 4.372 125.047 120.570 0.174 0.000 2.336 326 I HA 0.311 4.480 4.170 -0.000 0.000 0.292 326 I C -0.683 175.469 176.117 0.058 0.000 0.991 326 I CA -0.783 60.580 61.300 0.105 0.000 1.227 326 I CB 1.340 39.382 38.000 0.070 0.000 1.366 326 I HN 0.388 nan 8.210 nan 0.000 0.466 327 L N 6.612 127.834 121.223 -0.001 0.000 2.287 327 L HA 0.445 4.784 4.340 -0.000 0.000 0.287 327 L C -0.256 176.477 176.870 -0.228 0.000 1.022 327 L CA -0.172 54.564 54.840 -0.174 0.000 0.814 327 L CB 1.089 42.936 42.059 -0.353 0.000 1.217 327 L HN 0.426 nan 8.230 nan 0.000 0.420 328 D N 3.396 123.689 120.400 -0.178 0.000 2.339 328 D HA 0.024 4.664 4.640 -0.000 0.000 0.256 328 D C -0.001 176.192 176.300 -0.178 0.000 1.214 328 D CA 0.438 54.376 54.000 -0.103 0.000 0.877 328 D CB 0.491 41.258 40.800 -0.054 0.000 1.111 328 D HN 0.531 nan 8.370 nan 0.000 0.478 329 Y N 1.305 121.584 120.300 -0.036 0.000 2.457 329 Y HA 0.082 4.632 4.550 -0.000 0.000 0.263 329 Y C 1.031 176.905 175.900 -0.042 0.000 1.164 329 Y CA -0.230 57.841 58.100 -0.048 0.000 1.274 329 Y CB 0.420 38.829 38.460 -0.084 0.000 1.097 329 Y HN 0.348 nan 8.280 nan 0.000 0.523 330 D N 1.965 122.413 120.400 0.081 0.000 2.801 330 D HA 0.056 4.696 4.640 -0.000 0.000 0.232 330 D C -0.214 176.103 176.300 0.028 0.000 1.128 330 D CA 0.208 54.238 54.000 0.049 0.000 1.003 330 D CB -0.512 40.310 40.800 0.035 0.000 1.110 330 D HN 0.527 nan 8.370 nan 0.000 0.477 331 Q N -1.555 118.265 119.800 0.032 0.000 2.738 331 Q HA 0.299 4.639 4.340 -0.000 0.000 0.301 331 Q C -0.698 175.316 176.000 0.023 0.000 0.901 331 Q CA -1.033 54.779 55.803 0.015 0.000 0.756 331 Q CB 0.149 28.884 28.738 -0.006 0.000 1.463 331 Q HN 0.068 nan 8.270 nan 0.000 0.432 332 S N -0.431 115.276 115.700 0.012 0.000 2.572 332 S HA 0.139 4.609 4.470 -0.000 0.000 0.267 332 S C -1.831 172.779 174.600 0.017 0.000 1.361 332 S CA -0.261 57.948 58.200 0.014 0.000 1.009 332 S CB 0.127 63.331 63.200 0.005 0.000 0.888 332 S HN 0.581 nan 8.310 nan 0.000 0.553 333 P HA -0.026 nan 4.420 nan 0.000 0.215 333 P C 1.554 178.855 177.300 0.002 0.000 1.153 333 P CA 1.813 64.927 63.100 0.024 0.000 0.853 333 P CB -0.304 31.408 31.700 0.020 0.000 0.788 334 A N -0.186 122.631 122.820 -0.006 0.000 1.930 334 A HA -0.037 4.282 4.320 -0.000 0.000 0.217 334 A C 2.478 180.046 177.584 -0.025 0.000 1.175 334 A CA 1.964 53.990 52.037 -0.017 0.000 0.627 334 A CB -1.818 17.173 19.000 -0.015 0.000 0.815 334 A HN 0.282 nan 8.150 nan 0.000 0.443 335 G N -0.884 107.903 108.800 -0.022 0.000 2.404 335 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.215 335 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.215 335 G C 1.586 176.453 174.900 -0.055 0.000 1.174 335 G CA 1.244 46.324 45.100 -0.032 0.000 0.780 335 G HN 0.507 nan 8.290 nan 0.000 0.537 336 C N 0.361 119.628 119.300 -0.054 0.000 2.413 336 C HA -0.013 4.447 4.460 -0.000 0.000 0.276 336 C C 2.868 177.792 174.990 -0.110 0.000 1.248 336 C CA 1.005 59.957 59.018 -0.111 0.000 1.742 336 C CB -0.706 26.999 27.740 -0.058 0.000 2.017 336 C HN 0.499 nan 8.230 nan 0.000 0.481 337 R N 1.303 121.764 120.500 -0.064 0.000 2.081 337 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 337 R C 1.502 177.759 176.300 -0.071 0.000 1.131 337 R CA 2.061 58.122 56.100 -0.065 0.000 0.960 337 R CB -0.862 29.407 30.300 -0.053 0.000 0.856 337 R HN 0.495 nan 8.270 nan 0.000 0.436 338 D N 0.590 120.952 120.400 -0.062 0.000 2.117 338 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 338 D C 1.793 178.053 176.300 -0.067 0.000 0.982 338 D CA 1.518 55.483 54.000 -0.058 0.000 0.828 338 D CB -0.239 40.534 40.800 -0.046 0.000 0.967 338 D HN 0.365 nan 8.370 nan 0.000 0.464 339 A N 1.010 123.782 122.820 -0.080 0.000 1.902 339 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 339 A C 2.157 179.684 177.584 -0.096 0.000 1.181 339 A CA 0.930 52.914 52.037 -0.087 0.000 0.623 339 A CB -0.669 18.265 19.000 -0.109 0.000 0.818 339 A HN 0.232 nan 8.150 nan 0.000 0.443 340 L N -0.899 120.256 121.223 -0.113 0.000 2.046 340 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 340 L C 2.151 178.963 176.870 -0.098 0.000 1.077 340 L CA 1.814 56.590 54.840 -0.107 0.000 0.747 340 L CB -0.610 41.389 42.059 -0.099 0.000 0.896 340 L HN 0.305 nan 8.230 nan 0.000 0.432 341 L N -0.711 120.460 121.223 -0.087 0.000 2.141 341 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 341 L C 2.457 179.277 176.870 -0.083 0.000 1.094 341 L CA 1.574 56.365 54.840 -0.082 0.000 0.763 341 L CB -0.768 41.249 42.059 -0.069 0.000 0.908 341 L HN 0.385 nan 8.230 nan 0.000 0.437 342 Q N -0.723 119.032 119.800 -0.075 0.000 2.172 342 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 342 Q C 2.278 178.230 176.000 -0.080 0.000 0.964 342 Q CA 1.209 56.973 55.803 -0.064 0.000 0.855 342 Q CB -0.280 28.429 28.738 -0.047 0.000 0.918 342 Q HN 0.505 nan 8.270 nan 0.000 0.444 343 L N 1.112 122.274 121.223 -0.101 0.000 2.362 343 L HA -0.121 4.219 4.340 -0.000 0.000 0.219 343 L C 2.356 179.047 176.870 -0.297 0.000 1.134 343 L CA 1.413 56.161 54.840 -0.153 0.000 0.807 343 L CB -0.718 41.259 42.059 -0.136 0.000 0.927 343 L HN 0.305 nan 8.230 nan 0.000 0.447 344 T N -5.081 109.333 114.554 -0.233 0.000 2.962 344 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 344 T C 1.961 176.543 174.700 -0.197 0.000 1.088 344 T CA 1.143 63.096 62.100 -0.245 0.000 1.127 344 T CB -0.171 68.603 68.868 -0.157 0.000 0.883 344 T HN 0.169 nan 8.240 nan 0.000 0.493 345 S N 1.408 117.026 115.700 -0.137 0.000 2.399 345 S HA 0.058 4.527 4.470 -0.000 0.000 0.231 345 S C 2.130 176.686 174.600 -0.072 0.000 1.022 345 S CA 1.097 59.246 58.200 -0.085 0.000 0.983 345 S CB -0.698 62.471 63.200 -0.051 0.000 0.803 345 S HN 0.792 nan 8.310 nan 0.000 0.480 346 G N 0.284 109.035 108.800 -0.083 0.000 3.042 346 G HA2 0.296 4.256 3.960 -0.000 0.000 0.212 346 G HA3 0.296 4.256 3.960 -0.000 0.000 0.212 346 G C 0.275 175.185 174.900 0.017 0.000 1.166 346 G CA -0.332 44.785 45.100 0.028 0.000 0.767 346 G HN 0.318 nan 8.290 nan 0.000 0.546 347 M N 0.766 120.236 119.600 -0.216 0.000 2.241 347 M HA 0.247 4.727 4.480 -0.000 0.000 0.335 347 M C -0.262 176.005 176.300 -0.055 0.000 1.122 347 M CA -0.165 55.030 55.300 -0.176 0.000 1.164 347 M CB 1.912 34.313 32.600 -0.332 0.000 1.459 347 M HN -0.256 nan 8.290 nan 0.000 0.461 348 V N 2.746 122.645 119.914 -0.024 0.000 2.432 348 V HA 0.176 4.296 4.120 -0.000 0.000 0.275 348 V C -0.020 176.075 176.094 0.002 0.000 1.043 348 V CA -0.503 61.763 62.300 -0.056 0.000 0.925 348 V CB 1.039 32.758 31.823 -0.174 0.000 0.985 348 V HN 0.786 nan 8.190 nan 0.000 0.466 349 Q N 2.376 122.160 119.800 -0.026 0.000 2.214 349 Q HA 0.653 4.993 4.340 -0.000 0.000 0.251 349 Q C 0.116 176.090 176.000 -0.042 0.000 0.936 349 Q CA -0.517 55.266 55.803 -0.034 0.000 0.894 349 Q CB 2.072 30.765 28.738 -0.075 0.000 1.252 349 Q HN 0.927 nan 8.270 nan 0.000 0.448 350 T N -2.697 111.835 114.554 -0.037 0.000 2.907 350 T HA 0.412 4.762 4.350 -0.000 0.000 0.290 350 T C -0.477 174.166 174.700 -0.095 0.000 1.066 350 T CA -0.899 61.187 62.100 -0.024 0.000 1.012 350 T CB 1.191 70.104 68.868 0.075 0.000 1.184 350 T HN 0.430 nan 8.240 nan 0.000 0.522 351 H N -0.239 118.865 119.070 0.056 0.000 2.488 351 H HA 0.567 5.122 4.556 -0.000 0.000 0.347 351 H C 0.521 175.887 175.328 0.063 0.000 1.174 351 H CA -0.284 55.794 56.048 0.050 0.000 1.307 351 H CB 1.781 31.569 29.762 0.042 0.000 1.517 351 H HN 0.707 nan 8.280 nan 0.000 0.554 352 V N -0.462 119.570 119.914 0.196 0.000 3.234 352 V HA 0.245 4.364 4.120 -0.000 0.000 0.317 352 V C 1.300 177.478 176.094 0.140 0.000 1.081 352 V CA -0.116 62.279 62.300 0.157 0.000 1.037 352 V CB 1.160 33.068 31.823 0.141 0.000 1.148 352 V HN 0.974 nan 8.190 nan 0.000 0.453 353 T N -1.814 112.813 114.554 0.121 0.000 3.031 353 T HA 0.167 4.517 4.350 -0.000 0.000 0.254 353 T C 0.810 175.543 174.700 0.054 0.000 1.060 353 T CA 0.809 62.950 62.100 0.069 0.000 1.135 353 T CB -0.366 68.520 68.868 0.030 0.000 0.896 353 T HN 1.184 nan 8.240 nan 0.000 0.472 354 T N -0.896 113.707 114.554 0.081 0.000 2.926 354 T HA 0.571 4.921 4.350 -0.000 0.000 0.289 354 T C -2.295 172.453 174.700 0.081 0.000 1.054 354 T CA -1.901 60.240 62.100 0.067 0.000 1.015 354 T CB 2.088 70.994 68.868 0.064 0.000 1.167 354 T HN -0.188 nan 8.240 nan 0.000 0.526 355 P HA 0.134 nan 4.420 nan 0.000 0.222 355 P C 1.317 178.651 177.300 0.057 0.000 1.153 355 P CA 0.735 63.867 63.100 0.053 0.000 0.798 355 P CB -0.328 31.394 31.700 0.037 0.000 0.796 356 G N -0.558 108.284 108.800 0.070 0.000 3.141 356 G HA2 0.017 3.977 3.960 -0.000 0.000 0.218 356 G HA3 0.017 3.977 3.960 -0.000 0.000 0.218 356 G C 1.362 176.315 174.900 0.088 0.000 1.170 356 G CA 0.043 45.184 45.100 0.068 0.000 0.769 356 G HN 0.131 nan 8.290 nan 0.000 0.546 357 S N 0.863 116.642 115.700 0.130 0.000 2.356 357 S HA -0.092 4.378 4.470 -0.000 0.000 0.223 357 S C 2.360 176.946 174.600 -0.023 0.000 1.032 357 S CA 0.545 58.831 58.200 0.143 0.000 1.005 357 S CB -0.094 63.271 63.200 0.274 0.000 0.867 357 S HN 0.254 nan 8.310 nan 0.000 0.449 358 I N 2.264 122.837 120.570 0.006 0.000 2.068 358 I HA -0.152 4.018 4.170 -0.000 0.000 0.238 358 I C -0.713 175.377 176.117 -0.045 0.000 1.046 358 I CA 1.688 62.975 61.300 -0.021 0.000 1.306 358 I CB -2.937 35.061 38.000 -0.002 0.000 1.023 358 I HN 0.185 nan 8.210 nan 0.000 0.399 359 P HA -0.117 nan 4.420 nan 0.000 0.216 359 P C 1.798 179.069 177.300 -0.048 0.000 1.153 359 P CA 1.922 65.005 63.100 -0.029 0.000 0.858 359 P CB -0.265 31.430 31.700 -0.008 0.000 0.789 360 T N -0.334 114.182 114.554 -0.064 0.000 2.708 360 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 360 T C 1.823 176.428 174.700 -0.158 0.000 1.037 360 T CA 1.138 63.181 62.100 -0.096 0.000 1.146 360 T CB -0.952 67.855 68.868 -0.102 0.000 0.865 360 T HN 0.081 nan 8.240 nan 0.000 0.435 361 I N 0.502 120.937 120.570 -0.226 0.000 2.226 361 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 361 I C 2.844 178.889 176.117 -0.120 0.000 1.100 361 I CA 0.684 61.869 61.300 -0.192 0.000 1.374 361 I CB -0.453 37.445 38.000 -0.170 0.000 1.057 361 I HN 0.354 nan 8.210 nan 0.000 0.413 362 C N 1.233 120.475 119.300 -0.098 0.000 2.413 362 C HA -0.225 4.235 4.460 -0.000 0.000 0.277 362 C C 2.398 177.351 174.990 -0.062 0.000 1.228 362 C CA 1.713 60.684 59.018 -0.078 0.000 1.731 362 C CB -1.055 26.651 27.740 -0.057 0.000 2.042 362 C HN 0.526 nan 8.230 nan 0.000 0.468 363 D N 0.119 120.490 120.400 -0.048 0.000 2.116 363 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 363 D C 2.067 178.356 176.300 -0.018 0.000 0.998 363 D CA 1.117 55.101 54.000 -0.027 0.000 0.836 363 D CB -0.321 40.468 40.800 -0.018 0.000 0.951 363 D HN 0.296 nan 8.370 nan 0.000 0.449 364 L N 1.025 122.234 121.223 -0.024 0.000 1.971 364 L HA -0.239 4.101 4.340 -0.000 0.000 0.215 364 L C 2.146 179.025 176.870 0.015 0.000 1.072 364 L CA 2.301 57.145 54.840 0.007 0.000 0.758 364 L CB -1.264 40.790 42.059 -0.007 0.000 0.889 364 L HN 0.095 nan 8.230 nan 0.000 0.433 365 A N -0.187 122.596 122.820 -0.062 0.000 1.883 365 A HA -0.266 4.053 4.320 -0.000 0.000 0.217 365 A C 2.290 179.840 177.584 -0.056 0.000 1.186 365 A CA 2.003 53.963 52.037 -0.129 0.000 0.624 365 A CB -0.535 18.331 19.000 -0.222 0.000 0.822 365 A HN 0.478 nan 8.150 nan 0.000 0.444 366 R N -0.800 119.678 120.500 -0.037 0.000 2.081 366 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 366 R C 2.341 178.652 176.300 0.019 0.000 1.131 366 R CA 1.986 58.078 56.100 -0.013 0.000 0.960 366 R CB -0.996 29.294 30.300 -0.016 0.000 0.856 366 R HN 0.547 nan 8.270 nan 0.000 0.436 367 T N 0.643 115.214 114.554 0.029 0.000 2.746 367 T HA -0.157 4.192 4.350 -0.000 0.000 0.267 367 T C 1.361 176.099 174.700 0.062 0.000 1.039 367 T CA 1.394 63.514 62.100 0.033 0.000 1.142 367 T CB -0.368 68.515 68.868 0.025 0.000 0.866 367 T HN 0.141 nan 8.240 nan 0.000 0.444 368 F N 2.419 122.324 119.950 -0.075 0.000 2.069 368 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 368 F C 2.479 178.213 175.800 -0.111 0.000 1.113 368 F CA 1.042 58.986 58.000 -0.093 0.000 1.214 368 F CB -0.972 37.967 39.000 -0.100 0.000 0.978 368 F HN 0.149 nan 8.300 nan 0.000 0.474 369 A N 0.674 123.646 122.820 0.254 0.000 1.873 369 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 369 A C 2.485 180.086 177.584 0.028 0.000 1.193 369 A CA 2.046 54.150 52.037 0.111 0.000 0.629 369 A CB -1.040 17.974 19.000 0.023 0.000 0.826 369 A HN 0.473 nan 8.150 nan 0.000 0.447 370 R N -0.549 119.958 120.500 0.012 0.000 2.081 370 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 370 R C 2.254 178.531 176.300 -0.039 0.000 1.131 370 R CA 1.949 58.042 56.100 -0.011 0.000 0.960 370 R CB -0.225 30.070 30.300 -0.008 0.000 0.856 370 R HN 0.778 nan 8.270 nan 0.000 0.436 371 E N -0.578 119.582 120.200 -0.066 0.000 2.086 371 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 371 E C 1.664 178.174 176.600 -0.150 0.000 0.975 371 E CA 0.849 57.188 56.400 -0.103 0.000 0.813 371 E CB 0.205 29.832 29.700 -0.122 0.000 0.768 371 E HN 0.311 nan 8.360 nan 0.000 0.457 372 M N -0.053 119.406 119.600 -0.235 0.000 2.367 372 M HA 0.234 4.714 4.480 -0.000 0.000 0.256 372 M C 0.899 177.075 176.300 -0.207 0.000 1.091 372 M CA -0.003 55.119 55.300 -0.297 0.000 1.049 372 M CB 1.402 33.629 32.600 -0.622 0.000 1.406 372 M HN -0.014 nan 8.290 nan 0.000 0.498 373 G N 1.251 109.988 108.800 -0.104 0.000 2.483 373 G HA2 0.156 4.116 3.960 -0.000 0.000 0.248 373 G HA3 0.156 4.116 3.960 -0.000 0.000 0.248 373 G C -0.427 174.438 174.900 -0.058 0.000 1.248 373 G CA -0.286 44.777 45.100 -0.061 0.000 0.838 373 G HN 0.293 nan 8.290 nan 0.000 0.566 374 E N 0.000 120.173 120.200 -0.044 0.000 2.725 374 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 374 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 374 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440