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 2wlm_1_D DATA FIRST_RESID 12 DATA SEQUENCE PRILNSDGSS NITRLGXXXX XWLDDHYHDL LTVSWPVFIT LITGLYLVTN DATA SEQUENCE ALFALAYLAC GDVIENARPG SFTDAFFFSV QTMATIGYGK LIPIGPLANT DATA SEQUENCE LVTLEALCGM LGLAVAASLI YARFTRPTAG VLFSSRMVIS DFEGKPTLMM DATA SEQUENCE RLANLRIEQI IEADVHLVLV RSEISQEGMV FRRFHDLTLT RSRSPIFSLS DATA SEQUENCE WTVMHPIDHH SPIYGETDET LRNSHSEFLV LFTGHHEAFA QNVHARHAYS DATA SEQUENCE CDEIIWGGHF VDVFTTLPDG RRALDLGKFH EIAQ 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.400 177.300 0.167 0.000 1.155 12 P CA 0.000 63.160 63.100 0.100 0.000 0.800 12 P CB 0.000 31.773 31.700 0.121 0.000 0.726 13 R N 0.502 121.074 120.500 0.119 0.000 2.438 13 R HA 0.347 4.687 4.340 0.000 0.000 0.287 13 R C 0.812 177.158 176.300 0.077 0.000 1.077 13 R CA -0.728 55.466 56.100 0.156 0.000 1.034 13 R CB 1.201 31.542 30.300 0.068 0.000 0.993 13 R HN -0.181 nan 8.270 nan 0.000 0.459 14 I N 2.234 122.843 120.570 0.064 0.000 2.252 14 I HA -0.082 4.088 4.170 0.000 0.000 0.245 14 I C 1.130 177.235 176.117 -0.021 0.000 1.102 14 I CA 0.937 62.223 61.300 -0.024 0.000 1.385 14 I CB -1.096 36.861 38.000 -0.072 0.000 1.064 14 I HN 0.566 nan 8.210 nan 0.000 0.414 15 L N 1.380 122.589 121.223 -0.024 0.000 2.329 15 L HA 0.370 4.710 4.340 0.000 0.000 0.279 15 L C -0.008 176.822 176.870 -0.066 0.000 1.014 15 L CA -0.574 54.234 54.840 -0.053 0.000 0.814 15 L CB 1.413 43.422 42.059 -0.083 0.000 1.257 15 L HN 0.061 nan 8.230 nan 0.000 0.424 16 N N 0.390 119.043 118.700 -0.078 0.000 2.408 16 N HA 0.181 4.921 4.740 0.000 0.000 0.260 16 N C 0.842 176.245 175.510 -0.178 0.000 1.242 16 N CA -0.342 52.650 53.050 -0.096 0.000 0.959 16 N CB 1.176 39.620 38.487 -0.071 0.000 1.201 16 N HN 0.504 nan 8.380 nan 0.000 0.511 17 S N 0.227 115.805 115.700 -0.203 0.000 2.383 17 S HA -0.178 4.292 4.470 0.000 0.000 0.229 17 S C 1.175 175.535 174.600 -0.401 0.000 1.030 17 S CA 1.349 59.324 58.200 -0.375 0.000 1.002 17 S CB -0.313 62.739 63.200 -0.247 0.000 0.829 17 S HN 0.765 nan 8.310 nan 0.000 0.467 18 D N 0.866 121.147 120.400 -0.199 0.000 2.378 18 D HA 0.014 4.654 4.640 0.000 0.000 0.222 18 D C 1.363 177.575 176.300 -0.146 0.000 0.980 18 D CA 0.959 54.880 54.000 -0.132 0.000 0.907 18 D CB -0.526 40.240 40.800 -0.056 0.000 0.899 18 D HN 0.519 nan 8.370 nan 0.000 0.527 19 G N 0.581 109.267 108.800 -0.190 0.000 2.195 19 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 19 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 19 G C 0.349 175.200 174.900 -0.082 0.000 0.984 19 G CA 0.416 45.426 45.100 -0.151 0.000 0.633 19 G HN 0.786 nan 8.290 nan 0.000 0.525 20 S N 0.695 116.356 115.700 -0.065 0.000 2.528 20 S HA 0.617 5.087 4.470 0.000 0.000 0.277 20 S C 0.717 175.297 174.600 -0.033 0.000 1.297 20 S CA 0.576 58.755 58.200 -0.036 0.000 1.052 20 S CB 1.625 64.808 63.200 -0.027 0.000 0.917 20 S HN 1.920 nan 8.310 nan 0.000 0.492 21 S N 2.053 117.744 115.700 -0.016 0.000 2.573 21 S HA 0.149 4.619 4.470 0.000 0.000 0.277 21 S C 0.050 174.642 174.600 -0.013 0.000 1.346 21 S CA -0.572 57.623 58.200 -0.009 0.000 1.034 21 S CB 0.110 63.318 63.200 0.012 0.000 0.879 21 S HN 0.815 nan 8.310 nan 0.000 0.528 22 N N 2.047 120.738 118.700 -0.014 0.000 2.914 22 N HA 0.337 5.078 4.740 0.000 0.000 0.304 22 N C -1.349 174.154 175.510 -0.012 0.000 1.727 22 N CA -0.470 52.572 53.050 -0.013 0.000 0.986 22 N CB -0.411 38.068 38.487 -0.014 0.000 1.297 22 N HN 0.571 nan 8.380 nan 0.000 0.490 23 I N 0.286 120.851 120.570 -0.009 0.000 2.785 23 I HA 0.345 4.515 4.170 0.000 0.000 0.302 23 I C 0.221 176.334 176.117 -0.007 0.000 1.069 23 I CA -0.642 60.653 61.300 -0.009 0.000 1.045 23 I CB 1.658 39.654 38.000 -0.007 0.000 1.236 23 I HN 0.022 nan 8.210 nan 0.000 0.429 24 T N 4.329 118.878 114.554 -0.007 0.000 2.749 24 T HA 0.480 4.831 4.350 0.000 0.000 0.295 24 T C 0.536 175.232 174.700 -0.006 0.000 0.936 24 T CA -0.425 61.672 62.100 -0.006 0.000 1.060 24 T CB 0.372 69.236 68.868 -0.005 0.000 0.904 24 T HN 0.736 nan 8.240 nan 0.000 0.500 25 R N 3.218 123.714 120.500 -0.006 0.000 2.297 25 R HA 0.646 4.987 4.340 0.000 0.000 0.308 25 R C -0.493 175.802 176.300 -0.007 0.000 1.029 25 R CA -0.543 55.553 56.100 -0.007 0.000 0.929 25 R CB -0.098 30.197 30.300 -0.009 0.000 1.046 25 R HN 0.789 nan 8.270 nan 0.000 0.461 26 L N 3.073 124.291 121.223 -0.008 0.000 2.324 26 L HA 0.679 5.020 4.340 0.000 0.000 0.274 26 L C 0.558 177.423 176.870 -0.008 0.000 1.012 26 L CA -0.839 53.997 54.840 -0.007 0.000 0.859 26 L CB 1.709 43.764 42.059 -0.007 0.000 1.224 26 L HN 0.925 nan 8.230 nan 0.000 0.429 34 L N 1.418 122.668 121.223 0.044 0.000 2.693 34 L HA 0.174 4.515 4.340 0.000 0.000 0.235 34 L C 1.678 178.593 176.870 0.075 0.000 1.127 34 L CA 0.785 55.661 54.840 0.061 0.000 0.914 34 L CB 0.299 42.378 42.059 0.032 0.000 1.193 34 L HN 0.323 nan 8.230 nan 0.000 0.502 35 D N 1.186 121.621 120.400 0.059 0.000 2.106 35 D HA -0.236 4.404 4.640 0.000 0.000 0.191 35 D C 1.014 177.379 176.300 0.108 0.000 0.997 35 D CA 1.509 55.543 54.000 0.057 0.000 0.834 35 D CB 0.226 41.044 40.800 0.029 0.000 0.956 35 D HN 0.069 nan 8.370 nan 0.000 0.448 36 D N -0.915 119.554 120.400 0.115 0.000 3.163 36 D HA -0.009 4.631 4.640 0.000 0.000 0.284 36 D C 1.430 177.857 176.300 0.211 0.000 1.368 36 D CA -0.204 53.878 54.000 0.137 0.000 0.895 36 D CB -0.341 40.464 40.800 0.008 0.000 1.061 36 D HN 0.387 nan 8.370 nan 0.000 0.496 37 H N -0.113 119.027 119.070 0.116 0.000 2.319 37 H HA -0.243 4.313 4.556 0.001 0.000 0.297 37 H C 1.332 176.765 175.328 0.175 0.000 1.097 37 H CA 1.275 57.401 56.048 0.131 0.000 1.285 37 H CB -0.797 29.035 29.762 0.116 0.000 1.368 37 H HN 0.350 nan 8.280 nan 0.000 0.495 38 Y N 2.228 122.089 120.300 -0.730 0.000 2.163 38 Y HA -0.186 4.364 4.550 0.001 0.000 0.288 38 Y C 3.230 179.032 175.900 -0.164 0.000 1.136 38 Y CA 1.887 59.671 58.100 -0.526 0.000 1.147 38 Y CB -0.889 37.275 38.460 -0.493 0.000 0.987 38 Y HN 0.421 nan 8.280 nan 0.000 0.509 39 H N 0.231 119.154 119.070 -0.245 0.000 2.265 39 H HA -0.182 4.375 4.556 0.000 0.000 0.295 39 H C 1.452 176.639 175.328 -0.235 0.000 1.084 39 H CA 2.290 58.184 56.048 -0.257 0.000 1.261 39 H CB -0.457 29.248 29.762 -0.095 0.000 1.360 39 H HN 0.344 nan 8.280 nan 0.000 0.487 40 D N 0.839 121.288 120.400 0.081 0.000 2.133 40 D HA -0.146 4.494 4.640 0.000 0.000 0.195 40 D C 2.704 178.931 176.300 -0.123 0.000 0.997 40 D CA 0.962 54.981 54.000 0.033 0.000 0.840 40 D CB -0.473 40.400 40.800 0.121 0.000 0.947 40 D HN 0.392 nan 8.370 nan 0.000 0.452 41 L N 0.044 121.190 121.223 -0.129 0.000 2.093 41 L HA -0.099 4.242 4.340 0.000 0.000 0.208 41 L C 2.355 179.047 176.870 -0.297 0.000 1.085 41 L CA 0.613 55.400 54.840 -0.089 0.000 0.755 41 L CB -0.169 41.898 42.059 0.014 0.000 0.904 41 L HN 0.054 nan 8.230 nan 0.000 0.435 42 L N -1.465 119.471 121.223 -0.478 0.000 2.418 42 L HA -0.055 4.286 4.340 0.000 0.000 0.218 42 L C 2.117 178.664 176.870 -0.539 0.000 1.125 42 L CA 0.689 55.186 54.840 -0.571 0.000 0.835 42 L CB -0.435 41.251 42.059 -0.622 0.000 0.953 42 L HN 0.201 nan 8.230 nan 0.000 0.454 43 T N -0.965 113.287 114.554 -0.504 0.000 3.044 43 T HA 0.084 4.434 4.350 0.000 0.000 0.255 43 T C 0.967 175.489 174.700 -0.297 0.000 1.073 43 T CA -0.015 61.820 62.100 -0.442 0.000 1.125 43 T CB 0.307 68.839 68.868 -0.561 0.000 0.908 43 T HN -0.115 nan 8.240 nan 0.000 0.480 44 V N 3.416 123.178 119.914 -0.254 0.000 2.999 44 V HA 0.150 4.270 4.120 0.000 0.000 0.307 44 V C 0.833 176.802 176.094 -0.210 0.000 1.084 44 V CA -0.542 61.666 62.300 -0.154 0.000 1.155 44 V CB 0.981 32.772 31.823 -0.053 0.000 0.975 44 V HN 0.576 nan 8.190 nan 0.000 0.490 45 S N 2.725 118.365 115.700 -0.100 0.000 2.576 45 S HA 0.070 4.541 4.470 0.000 0.000 0.276 45 S C 0.609 175.213 174.600 0.007 0.000 1.339 45 S CA -0.285 57.876 58.200 -0.065 0.000 1.039 45 S CB 0.191 63.406 63.200 0.024 0.000 0.902 45 S HN 0.646 nan 8.310 nan 0.000 0.516 46 W N 2.157 123.492 121.300 0.059 0.000 2.302 46 W HA -0.042 4.618 4.660 -0.000 0.000 0.320 46 W C -0.877 175.736 176.519 0.157 0.000 1.241 46 W CA 1.776 59.195 57.345 0.124 0.000 1.264 46 W CB -1.881 27.632 29.460 0.088 0.000 1.154 46 W HN 0.613 nan 8.180 nan 0.000 0.483 47 P HA -0.265 nan 4.420 nan 0.000 0.214 47 P C 1.643 179.050 177.300 0.178 0.000 1.172 47 P CA 2.512 65.738 63.100 0.210 0.000 0.925 47 P CB -0.469 31.317 31.700 0.143 0.000 0.793 48 V N -1.034 118.967 119.914 0.145 0.000 2.287 48 V HA -0.271 3.849 4.120 0.000 0.000 0.248 48 V C 2.274 178.446 176.094 0.130 0.000 1.053 48 V CA 2.082 64.447 62.300 0.108 0.000 1.027 48 V CB -1.461 30.407 31.823 0.075 0.000 0.646 48 V HN 0.006 nan 8.190 nan 0.000 0.447 49 F N 0.853 120.811 119.950 0.014 0.000 2.091 49 F HA -0.248 4.279 4.527 0.001 0.000 0.299 49 F C 2.139 177.989 175.800 0.084 0.000 1.103 49 F CA 1.971 59.973 58.000 0.004 0.000 1.228 49 F CB -0.368 38.572 39.000 -0.101 0.000 0.984 49 F HN 0.087 nan 8.300 nan 0.000 0.477 50 I N -0.441 120.192 120.570 0.105 0.000 2.226 50 I HA -0.330 3.840 4.170 0.000 0.000 0.245 50 I C 2.266 178.352 176.117 -0.051 0.000 1.100 50 I CA 1.702 62.997 61.300 -0.008 0.000 1.374 50 I CB -1.185 36.907 38.000 0.153 0.000 1.057 50 I HN 0.171 nan 8.210 nan 0.000 0.413 51 T N 1.735 116.297 114.554 0.014 0.000 2.607 51 T HA -0.189 4.161 4.350 0.000 0.000 0.267 51 T C 2.005 176.698 174.700 -0.012 0.000 1.049 51 T CA 1.460 63.572 62.100 0.019 0.000 1.162 51 T CB -0.492 68.401 68.868 0.041 0.000 0.863 51 T HN 0.231 nan 8.240 nan 0.000 0.424 52 L N 0.236 121.434 121.223 -0.041 0.000 1.997 52 L HA -0.165 4.175 4.340 0.000 0.000 0.216 52 L C 2.582 179.405 176.870 -0.078 0.000 1.074 52 L CA 1.554 56.365 54.840 -0.049 0.000 0.763 52 L CB -0.651 41.373 42.059 -0.059 0.000 0.890 52 L HN 0.303 nan 8.230 nan 0.000 0.434 53 I N -0.681 119.767 120.570 -0.204 0.000 2.099 53 I HA -0.343 3.827 4.170 0.000 0.000 0.239 53 I C 2.546 178.649 176.117 -0.024 0.000 1.066 53 I CA 1.969 63.159 61.300 -0.183 0.000 1.324 53 I CB -0.640 37.145 38.000 -0.358 0.000 1.037 53 I HN 0.359 nan 8.210 nan 0.000 0.401 54 T N 0.622 115.174 114.554 -0.002 0.000 2.597 54 T HA -0.223 4.128 4.350 0.000 0.000 0.267 54 T C 1.888 176.683 174.700 0.158 0.000 1.053 54 T CA 1.732 63.905 62.100 0.122 0.000 1.165 54 T CB -1.193 67.732 68.868 0.095 0.000 0.863 54 T HN 0.608 nan 8.240 nan 0.000 0.427 55 G N 2.034 110.886 108.800 0.087 0.000 2.631 55 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 55 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 55 G C 1.507 176.464 174.900 0.094 0.000 1.214 55 G CA 1.302 46.448 45.100 0.077 0.000 0.785 55 G HN 0.415 nan 8.290 nan 0.000 0.596 56 L N -0.247 121.027 121.223 0.086 0.000 2.021 56 L HA -0.169 4.171 4.340 0.000 0.000 0.215 56 L C 2.468 179.429 176.870 0.151 0.000 1.074 56 L CA 2.216 57.115 54.840 0.098 0.000 0.760 56 L CB -1.208 40.895 42.059 0.073 0.000 0.889 56 L HN 0.387 nan 8.230 nan 0.000 0.433 57 Y N -0.119 120.195 120.300 0.023 0.000 2.030 57 Y HA -0.285 4.266 4.550 0.001 0.000 0.274 57 Y C 2.371 178.312 175.900 0.068 0.000 1.153 57 Y CA 2.284 60.398 58.100 0.024 0.000 1.115 57 Y CB -0.781 37.682 38.460 0.005 0.000 0.969 57 Y HN 0.216 nan 8.280 nan 0.000 0.488 58 L N -1.089 120.114 121.223 -0.032 0.000 1.971 58 L HA -0.288 4.053 4.340 0.000 0.000 0.215 58 L C 2.428 179.368 176.870 0.117 0.000 1.072 58 L CA 1.707 56.549 54.840 0.004 0.000 0.758 58 L CB -1.418 40.694 42.059 0.089 0.000 0.889 58 L HN 0.145 nan 8.230 nan 0.000 0.433 59 V N 0.518 120.495 119.914 0.105 0.000 2.223 59 V HA -0.420 3.701 4.120 0.000 0.000 0.253 59 V C 2.839 179.016 176.094 0.138 0.000 1.061 59 V CA 2.988 65.356 62.300 0.113 0.000 1.035 59 V CB -1.346 30.528 31.823 0.084 0.000 0.653 59 V HN 0.780 nan 8.190 nan 0.000 0.454 60 T N -1.434 113.193 114.554 0.122 0.000 2.737 60 T HA -0.283 4.067 4.350 0.000 0.000 0.269 60 T C 1.739 176.571 174.700 0.219 0.000 1.040 60 T CA 2.001 64.203 62.100 0.170 0.000 1.142 60 T CB -0.639 68.336 68.868 0.179 0.000 0.861 60 T HN 0.479 nan 8.240 nan 0.000 0.456 61 N N 1.952 120.690 118.700 0.065 0.000 2.120 61 N HA -0.024 4.717 4.740 0.000 0.000 0.188 61 N C 2.367 177.984 175.510 0.177 0.000 1.024 61 N CA 1.571 54.588 53.050 -0.056 0.000 0.852 61 N CB -0.718 37.433 38.487 -0.561 0.000 1.003 61 N HN 0.656 nan 8.380 nan 0.000 0.424 62 A N 1.848 124.905 122.820 0.394 0.000 1.865 62 A HA -0.124 4.196 4.320 0.000 0.000 0.217 62 A C 2.460 180.293 177.584 0.414 0.000 1.191 62 A CA 1.083 53.470 52.037 0.583 0.000 0.623 62 A CB -0.940 18.364 19.000 0.507 0.000 0.826 62 A HN 0.217 nan 8.150 nan 0.000 0.444 63 L N -2.221 119.152 121.223 0.251 0.000 1.990 63 L HA -0.250 4.090 4.340 0.000 0.000 0.213 63 L C 2.578 179.497 176.870 0.081 0.000 1.072 63 L CA 1.935 56.848 54.840 0.122 0.000 0.755 63 L CB -0.656 41.429 42.059 0.043 0.000 0.889 63 L HN 0.422 nan 8.230 nan 0.000 0.432 64 F N -0.285 119.696 119.950 0.053 0.000 2.095 64 F HA -0.284 4.243 4.527 0.000 0.000 0.298 64 F C 2.588 178.446 175.800 0.098 0.000 1.104 64 F CA 1.438 59.437 58.000 -0.002 0.000 1.232 64 F CB -0.627 38.370 39.000 -0.006 0.000 0.987 64 F HN 0.051 nan 8.300 nan 0.000 0.475 65 A N 0.117 123.175 122.820 0.396 0.000 1.884 65 A HA -0.253 4.067 4.320 0.000 0.000 0.219 65 A C 2.069 179.874 177.584 0.368 0.000 1.197 65 A CA 2.031 54.301 52.037 0.390 0.000 0.637 65 A CB -1.212 17.871 19.000 0.137 0.000 0.827 65 A HN 0.284 nan 8.150 nan 0.000 0.450 66 L N -0.422 121.004 121.223 0.337 0.000 2.013 66 L HA -0.225 4.116 4.340 0.000 0.000 0.212 66 L C 3.059 179.994 176.870 0.107 0.000 1.073 66 L CA 2.139 57.113 54.840 0.224 0.000 0.753 66 L CB -1.149 40.998 42.059 0.147 0.000 0.890 66 L HN 0.443 nan 8.230 nan 0.000 0.432 67 A N -1.579 121.238 122.820 -0.004 0.000 1.892 67 A HA -0.287 4.033 4.320 0.000 0.000 0.218 67 A C 2.250 179.786 177.584 -0.079 0.000 1.188 67 A CA 2.036 53.991 52.037 -0.137 0.000 0.631 67 A CB -1.038 17.745 19.000 -0.360 0.000 0.822 67 A HN 0.465 nan 8.150 nan 0.000 0.447 68 Y N -0.167 120.209 120.300 0.126 0.000 2.089 68 Y HA -0.183 4.367 4.550 0.000 0.000 0.282 68 Y C 2.407 178.360 175.900 0.088 0.000 1.139 68 Y CA 1.459 59.636 58.100 0.128 0.000 1.123 68 Y CB -0.430 38.138 38.460 0.181 0.000 0.980 68 Y HN 0.158 nan 8.280 nan 0.000 0.493 69 L N -0.411 120.975 121.223 0.272 0.000 2.021 69 L HA -0.364 3.976 4.340 0.000 0.000 0.215 69 L C 2.748 179.689 176.870 0.119 0.000 1.074 69 L CA 1.253 56.199 54.840 0.177 0.000 0.760 69 L CB -1.122 41.051 42.059 0.191 0.000 0.889 69 L HN 0.319 nan 8.230 nan 0.000 0.433 70 A N -0.599 122.279 122.820 0.096 0.000 1.927 70 A HA -0.294 4.027 4.320 0.000 0.000 0.220 70 A C 2.399 180.011 177.584 0.047 0.000 1.185 70 A CA 2.284 54.352 52.037 0.051 0.000 0.639 70 A CB -1.245 17.765 19.000 0.017 0.000 0.820 70 A HN 0.601 nan 8.150 nan 0.000 0.451 71 C N -1.874 117.464 119.300 0.063 0.000 2.440 71 C HA 0.387 4.848 4.460 0.000 0.000 0.278 71 C C 1.578 176.604 174.990 0.061 0.000 1.295 71 C CA 0.527 59.582 59.018 0.061 0.000 1.738 71 C CB -1.613 26.178 27.740 0.086 0.000 1.987 71 C HN 1.498 nan 8.230 nan 0.000 0.492 72 G N 1.127 109.973 108.800 0.076 0.000 3.436 72 G HA2 0.090 4.050 3.960 0.000 0.000 0.685 72 G HA3 0.090 4.050 3.960 0.000 0.000 0.685 72 G C -0.577 174.350 174.900 0.045 0.000 1.039 72 G CA -0.158 44.977 45.100 0.059 0.000 0.879 72 G HN 0.417 nan 8.290 nan 0.000 0.478 73 D N -0.860 119.562 120.400 0.037 0.000 2.689 73 D HA -0.202 4.438 4.640 0.000 0.000 0.237 73 D C 1.540 177.834 176.300 -0.011 0.000 1.148 73 D CA 1.756 55.759 54.000 0.006 0.000 0.656 73 D CB -1.422 39.382 40.800 0.006 0.000 1.050 73 D HN 1.569 nan 8.370 nan 0.000 0.426 74 V N -2.223 117.685 119.914 -0.010 0.000 3.376 74 V HA 0.330 4.450 4.120 0.000 0.000 0.313 74 V C 0.909 176.922 176.094 -0.135 0.000 1.393 74 V CA -0.205 62.082 62.300 -0.021 0.000 1.125 74 V CB 0.005 31.869 31.823 0.067 0.000 1.037 74 V HN 0.218 nan 8.190 nan 0.000 0.440 75 I N 1.002 121.437 120.570 -0.224 0.000 2.418 75 I HA 0.459 4.630 4.170 0.000 0.000 0.287 75 I C 0.118 176.069 176.117 -0.277 0.000 1.008 75 I CA -0.706 60.341 61.300 -0.422 0.000 1.104 75 I CB 1.964 39.502 38.000 -0.769 0.000 1.264 75 I HN 0.003 nan 8.210 nan 0.000 0.438 76 E N 6.106 126.165 120.200 -0.235 0.000 2.534 76 E HA -0.095 4.256 4.350 0.000 0.000 0.264 76 E C 0.424 176.945 176.600 -0.131 0.000 0.981 76 E CA 0.957 57.273 56.400 -0.140 0.000 0.948 76 E CB 0.154 29.793 29.700 -0.102 0.000 0.934 76 E HN 0.536 nan 8.360 nan 0.000 0.459 77 N N 0.563 119.214 118.700 -0.081 0.000 2.714 77 N HA -0.251 4.490 4.740 0.000 0.000 0.250 77 N C -1.307 174.168 175.510 -0.060 0.000 1.117 77 N CA 1.049 54.064 53.050 -0.058 0.000 0.719 77 N CB -1.218 37.242 38.487 -0.045 0.000 1.081 77 N HN 0.443 nan 8.380 nan 0.000 0.557 78 A N 0.646 123.419 122.820 -0.077 0.000 2.276 78 A HA 0.495 4.815 4.320 0.000 0.000 0.316 78 A C 0.598 178.168 177.584 -0.024 0.000 1.229 78 A CA -0.559 51.443 52.037 -0.058 0.000 0.851 78 A CB 0.828 19.765 19.000 -0.105 0.000 1.165 78 A HN 0.215 nan 8.150 nan 0.000 0.513 79 R N 2.417 122.918 120.500 0.002 0.000 2.504 79 R HA 0.100 4.441 4.340 0.000 0.000 0.291 79 R C -2.389 173.924 176.300 0.020 0.000 0.974 79 R CA -0.859 55.250 56.100 0.015 0.000 1.077 79 R CB -0.273 30.046 30.300 0.031 0.000 0.926 79 R HN 0.442 nan 8.270 nan 0.000 0.407 80 P HA -0.080 nan 4.420 nan 0.000 0.262 80 P C 0.382 177.706 177.300 0.040 0.000 1.182 80 P CA 0.824 63.937 63.100 0.021 0.000 0.761 80 P CB 0.499 32.209 31.700 0.017 0.000 0.795 81 G N 2.470 111.301 108.800 0.050 0.000 2.390 81 G HA2 -0.225 3.735 3.960 0.000 0.000 0.299 81 G HA3 -0.225 3.735 3.960 0.000 0.000 0.299 81 G C 0.173 175.131 174.900 0.096 0.000 1.002 81 G CA 0.478 45.622 45.100 0.073 0.000 0.979 81 G HN 0.783 nan 8.290 nan 0.000 0.513 82 S N -0.967 114.795 115.700 0.104 0.000 2.456 82 S HA 0.614 5.084 4.470 0.000 0.000 0.316 82 S C 0.856 175.567 174.600 0.186 0.000 1.089 82 S CA -0.101 58.181 58.200 0.136 0.000 1.101 82 S CB 1.470 64.733 63.200 0.105 0.000 0.995 82 S HN 0.853 nan 8.310 nan 0.000 0.468 83 F N 4.743 124.742 119.950 0.081 0.000 2.134 83 F HA -0.039 4.488 4.527 0.000 0.000 0.299 83 F C 2.165 178.049 175.800 0.141 0.000 1.097 83 F CA 2.318 60.378 58.000 0.099 0.000 1.264 83 F CB -1.004 38.026 39.000 0.050 0.000 1.001 83 F HN 0.691 nan 8.300 nan 0.000 0.479 84 T N 0.551 115.161 114.554 0.092 0.000 2.570 84 T HA -0.274 4.077 4.350 0.000 0.000 0.266 84 T C 1.398 176.202 174.700 0.174 0.000 1.071 84 T CA 1.974 64.120 62.100 0.076 0.000 1.172 84 T CB -0.732 68.283 68.868 0.244 0.000 0.864 84 T HN 0.247 nan 8.240 nan 0.000 0.421 85 D N 1.450 121.964 120.400 0.191 0.000 2.126 85 D HA -0.120 4.520 4.640 0.000 0.000 0.190 85 D C 2.344 178.732 176.300 0.147 0.000 1.001 85 D CA 1.553 55.663 54.000 0.183 0.000 0.841 85 D CB -0.703 40.153 40.800 0.094 0.000 0.949 85 D HN 0.446 nan 8.370 nan 0.000 0.446 86 A N 0.037 122.893 122.820 0.061 0.000 1.883 86 A HA -0.177 4.143 4.320 0.000 0.000 0.217 86 A C 2.156 179.760 177.584 0.034 0.000 1.186 86 A CA 1.455 53.534 52.037 0.069 0.000 0.624 86 A CB -1.127 17.933 19.000 0.100 0.000 0.822 86 A HN 0.290 nan 8.150 nan 0.000 0.444 87 F N -0.320 119.389 119.950 -0.402 0.000 2.046 87 F HA -0.213 4.315 4.527 0.000 0.000 0.297 87 F C 2.019 177.633 175.800 -0.309 0.000 1.123 87 F CA 2.106 59.785 58.000 -0.535 0.000 1.199 87 F CB -0.559 37.844 39.000 -0.995 0.000 0.972 87 F HN 0.225 nan 8.300 nan 0.000 0.474 88 F N -0.746 119.199 119.950 -0.007 0.000 2.161 88 F HA -0.222 4.305 4.527 0.000 0.000 0.300 88 F C 2.306 178.050 175.800 -0.094 0.000 1.089 88 F CA 1.502 59.468 58.000 -0.056 0.000 1.282 88 F CB -0.893 38.168 39.000 0.101 0.000 1.010 88 F HN 0.135 nan 8.300 nan 0.000 0.485 89 F N 0.615 120.571 119.950 0.010 0.000 2.095 89 F HA -0.279 4.249 4.527 0.001 0.000 0.298 89 F C 2.688 178.384 175.800 -0.174 0.000 1.104 89 F CA 1.649 59.593 58.000 -0.092 0.000 1.232 89 F CB -1.085 37.810 39.000 -0.175 0.000 0.987 89 F HN -0.045 nan 8.300 nan 0.000 0.475 90 S N 0.023 115.518 115.700 -0.343 0.000 2.370 90 S HA -0.190 4.280 4.470 0.000 0.000 0.226 90 S C 2.318 176.617 174.600 -0.502 0.000 1.033 90 S CA 2.145 60.098 58.200 -0.412 0.000 1.011 90 S CB -1.244 61.849 63.200 -0.179 0.000 0.852 90 S HN 0.477 nan 8.310 nan 0.000 0.457 91 V N 0.872 120.473 119.914 -0.520 0.000 2.270 91 V HA -0.157 3.964 4.120 0.000 0.000 0.245 91 V C 2.354 178.278 176.094 -0.284 0.000 1.043 91 V CA 2.048 64.106 62.300 -0.403 0.000 1.014 91 V CB -1.471 30.121 31.823 -0.385 0.000 0.645 91 V HN 0.629 nan 8.190 nan 0.000 0.447 92 Q N 0.085 119.729 119.800 -0.260 0.000 2.197 92 Q HA -0.210 4.130 4.340 0.000 0.000 0.207 92 Q C 2.349 178.140 176.000 -0.350 0.000 0.984 92 Q CA 2.230 57.872 55.803 -0.269 0.000 0.869 92 Q CB -0.671 27.966 28.738 -0.168 0.000 0.906 92 Q HN 0.726 nan 8.270 nan 0.000 0.426 93 T N 0.593 114.840 114.554 -0.511 0.000 2.809 93 T HA -0.021 4.329 4.350 0.000 0.000 0.260 93 T C 1.667 176.161 174.700 -0.344 0.000 1.039 93 T CA 0.750 62.548 62.100 -0.504 0.000 1.141 93 T CB -0.047 68.351 68.868 -0.784 0.000 0.869 93 T HN 0.253 nan 8.240 nan 0.000 0.437 94 M N 0.363 119.753 119.600 -0.350 0.000 2.254 94 M HA 0.133 4.613 4.480 0.000 0.000 0.265 94 M C 1.997 178.195 176.300 -0.169 0.000 1.066 94 M CA 1.341 56.475 55.300 -0.277 0.000 1.123 94 M CB -0.139 32.276 32.600 -0.309 0.000 1.388 94 M HN 0.281 nan 8.290 nan 0.000 0.425 95 A N 0.078 122.809 122.820 -0.148 0.000 2.251 95 A HA 0.062 4.382 4.320 0.000 0.000 0.209 95 A C 1.161 178.662 177.584 -0.138 0.000 1.187 95 A CA 1.140 53.112 52.037 -0.108 0.000 0.823 95 A CB -0.933 18.022 19.000 -0.075 0.000 0.846 95 A HN 0.794 nan 8.150 nan 0.000 0.486 96 T N -2.702 111.749 114.554 -0.171 0.000 4.146 96 T HA -0.239 4.111 4.350 0.000 0.000 0.336 96 T C 0.786 175.380 174.700 -0.176 0.000 0.762 96 T CA 1.401 63.404 62.100 -0.161 0.000 1.914 96 T CB -2.942 65.856 68.868 -0.117 0.000 1.897 96 T HN 0.543 nan 8.240 nan 0.000 0.862 97 I N 0.834 121.259 120.570 -0.242 0.000 2.353 97 I HA 0.192 4.363 4.170 0.000 0.000 0.248 97 I C 2.352 178.278 176.117 -0.318 0.000 1.119 97 I CA 0.698 61.796 61.300 -0.338 0.000 1.417 97 I CB -0.990 36.664 38.000 -0.578 0.000 1.078 97 I HN 0.803 nan 8.210 nan 0.000 0.421 98 G N 0.893 109.532 108.800 -0.267 0.000 2.386 98 G HA2 -0.297 3.663 3.960 0.000 0.000 0.295 98 G HA3 -0.297 3.663 3.960 0.000 0.000 0.295 98 G C 0.383 175.256 174.900 -0.046 0.000 0.979 98 G CA 0.410 45.431 45.100 -0.131 0.000 1.193 98 G HN 0.434 nan 8.290 nan 0.000 0.508 99 Y N -0.317 119.983 120.300 -0.000 0.000 2.040 99 Y HA -0.021 4.529 4.550 0.000 0.000 0.275 99 Y C 2.728 178.637 175.900 0.014 0.000 1.171 99 Y CA 1.753 59.857 58.100 0.006 0.000 1.123 99 Y CB 0.076 38.539 38.460 0.006 0.000 0.963 99 Y HN 1.061 nan 8.280 nan 0.000 0.493 100 G N -2.573 106.353 108.800 0.210 0.000 2.318 100 G HA2 -0.236 3.724 3.960 0.000 0.000 0.172 100 G HA3 -0.236 3.724 3.960 0.000 0.000 0.172 100 G C 0.953 175.906 174.900 0.087 0.000 1.002 100 G CA 0.421 45.594 45.100 0.123 0.000 0.697 100 G HN 0.456 nan 8.290 nan 0.000 0.483 101 K N 0.589 121.045 120.400 0.093 0.000 1.975 101 K HA 0.612 4.932 4.320 0.000 0.000 0.210 101 K C 1.306 177.920 176.600 0.024 0.000 1.041 101 K CA 1.299 57.610 56.287 0.039 0.000 0.942 101 K CB -0.760 31.752 32.500 0.019 0.000 0.729 101 K HN 0.748 nan 8.250 nan 0.000 0.439 102 L N 1.299 122.557 121.223 0.058 0.000 2.360 102 L HA 0.466 4.807 4.340 0.000 0.000 0.276 102 L C -0.089 176.775 176.870 -0.010 0.000 1.121 102 L CA -0.270 54.543 54.840 -0.045 0.000 0.845 102 L CB 0.454 42.537 42.059 0.040 0.000 1.143 102 L HN 0.343 nan 8.230 nan 0.000 0.452 103 I N 3.744 124.192 120.570 -0.203 0.000 2.894 103 I HA 0.419 4.590 4.170 0.000 0.000 0.302 103 I C -2.356 173.631 176.117 -0.218 0.000 1.188 103 I CA -2.190 59.069 61.300 -0.068 0.000 1.014 103 I CB 2.884 40.874 38.000 -0.016 0.000 1.242 103 I HN 0.389 nan 8.210 nan 0.000 0.430 104 P HA 0.279 nan 4.420 nan 0.000 0.269 104 P C -0.978 176.305 177.300 -0.028 0.000 1.215 104 P CA 0.167 63.253 63.100 -0.023 0.000 0.780 104 P CB 1.052 32.835 31.700 0.137 0.000 0.898 105 I N 0.707 121.268 120.570 -0.016 0.000 2.500 105 I HA 0.505 4.676 4.170 0.000 0.000 0.286 105 I C 0.387 176.520 176.117 0.028 0.000 1.063 105 I CA -0.213 61.085 61.300 -0.003 0.000 1.062 105 I CB 1.586 39.569 38.000 -0.028 0.000 1.223 105 I HN 0.671 nan 8.210 nan 0.000 0.435 106 G N 6.640 115.459 108.800 0.032 0.000 2.758 106 G HA2 -0.139 3.822 3.960 0.000 0.000 0.686 106 G HA3 -0.139 3.822 3.960 0.000 0.000 0.686 106 G C -2.631 172.301 174.900 0.054 0.000 1.389 106 G CA -0.922 44.201 45.100 0.038 0.000 0.845 106 G HN 0.447 nan 8.290 nan 0.000 0.572 107 P HA -0.069 nan 4.420 nan 0.000 0.215 107 P C 2.409 179.749 177.300 0.066 0.000 1.157 107 P CA 1.653 64.783 63.100 0.051 0.000 0.868 107 P CB 0.002 31.724 31.700 0.037 0.000 0.788 108 L N -0.981 120.280 121.223 0.063 0.000 1.989 108 L HA -0.226 4.114 4.340 0.000 0.000 0.211 108 L C 2.547 179.489 176.870 0.120 0.000 1.071 108 L CA 1.893 56.775 54.840 0.069 0.000 0.749 108 L CB -1.574 40.519 42.059 0.056 0.000 0.890 108 L HN -0.036 nan 8.230 nan 0.000 0.431 109 A N 0.683 123.599 122.820 0.160 0.000 1.859 109 A HA -0.260 4.061 4.320 0.000 0.000 0.217 109 A C 2.105 179.882 177.584 0.321 0.000 1.198 109 A CA 2.303 54.512 52.037 0.287 0.000 0.629 109 A CB -0.791 18.322 19.000 0.189 0.000 0.830 109 A HN 0.519 nan 8.150 nan 0.000 0.446 110 N N -0.647 118.172 118.700 0.198 0.000 2.142 110 N HA -0.110 4.631 4.740 0.000 0.000 0.186 110 N C 1.796 177.398 175.510 0.153 0.000 1.023 110 N CA 1.867 55.021 53.050 0.174 0.000 0.852 110 N CB -0.681 37.873 38.487 0.111 0.000 0.998 110 N HN 0.547 nan 8.380 nan 0.000 0.424 111 T N 2.742 117.367 114.554 0.119 0.000 2.652 111 T HA -0.087 4.263 4.350 0.000 0.000 0.267 111 T C 2.195 176.963 174.700 0.114 0.000 1.039 111 T CA 0.732 62.887 62.100 0.091 0.000 1.153 111 T CB -0.449 68.455 68.868 0.061 0.000 0.863 111 T HN 0.155 nan 8.240 nan 0.000 0.428 112 L N 0.733 122.031 121.223 0.125 0.000 2.081 112 L HA -0.165 4.175 4.340 0.000 0.000 0.212 112 L C 2.645 179.670 176.870 0.258 0.000 1.080 112 L CA 1.079 56.001 54.840 0.136 0.000 0.754 112 L CB -0.733 41.270 42.059 -0.094 0.000 0.893 112 L HN 0.191 nan 8.230 nan 0.000 0.433 113 V N -0.356 119.732 119.914 0.290 0.000 2.237 113 V HA -0.317 3.803 4.120 0.000 0.000 0.245 113 V C 2.695 178.841 176.094 0.087 0.000 1.046 113 V CA 2.457 64.887 62.300 0.217 0.000 1.007 113 V CB -1.013 30.934 31.823 0.208 0.000 0.638 113 V HN 0.680 nan 8.190 nan 0.000 0.445 114 T N -1.535 113.071 114.554 0.085 0.000 2.977 114 T HA -0.155 4.196 4.350 0.000 0.000 0.271 114 T C 1.756 176.484 174.700 0.047 0.000 1.105 114 T CA 1.664 63.793 62.100 0.047 0.000 1.116 114 T CB -0.260 68.636 68.868 0.048 0.000 0.878 114 T HN 0.264 nan 8.240 nan 0.000 0.509 115 L N 0.488 121.764 121.223 0.089 0.000 2.102 115 L HA 0.277 4.617 4.340 0.000 0.000 0.202 115 L C 2.707 179.639 176.870 0.102 0.000 1.076 115 L CA 1.680 56.594 54.840 0.124 0.000 0.761 115 L CB -0.505 41.671 42.059 0.195 0.000 0.921 115 L HN 0.305 nan 8.230 nan 0.000 0.444 116 E N -0.458 119.738 120.200 -0.005 0.000 2.023 116 E HA -0.289 4.062 4.350 0.000 0.000 0.196 116 E C 2.121 178.566 176.600 -0.259 0.000 1.003 116 E CA 1.481 57.601 56.400 -0.467 0.000 0.809 116 E CB -0.256 28.968 29.700 -0.793 0.000 0.755 116 E HN 0.546 nan 8.360 nan 0.000 0.449 117 A N 1.186 123.907 122.820 -0.165 0.000 1.873 117 A HA -0.309 4.012 4.320 0.000 0.000 0.219 117 A C 2.250 179.788 177.584 -0.077 0.000 1.269 117 A CA 2.209 54.177 52.037 -0.114 0.000 0.671 117 A CB -1.391 17.567 19.000 -0.069 0.000 0.842 117 A HN 0.455 nan 8.150 nan 0.000 0.460 118 L N -0.375 120.826 121.223 -0.037 0.000 2.010 118 L HA -0.278 4.062 4.340 0.000 0.000 0.219 118 L C 2.572 179.436 176.870 -0.009 0.000 1.077 118 L CA 2.715 57.547 54.840 -0.012 0.000 0.773 118 L CB -0.944 41.123 42.059 0.012 0.000 0.892 118 L HN 0.542 nan 8.230 nan 0.000 0.436 119 C N 0.158 119.455 119.300 -0.004 0.000 2.398 119 C HA -0.168 4.293 4.460 0.000 0.000 0.276 119 C C 2.825 177.804 174.990 -0.019 0.000 1.222 119 C CA 0.916 59.943 59.018 0.014 0.000 1.746 119 C CB -1.978 25.792 27.740 0.050 0.000 2.039 119 C HN 0.840 nan 8.230 nan 0.000 0.470 120 G N 0.079 108.833 108.800 -0.077 0.000 2.514 120 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 120 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 120 G C 1.994 176.871 174.900 -0.039 0.000 1.198 120 G CA 2.728 47.788 45.100 -0.067 0.000 0.780 120 G HN 0.559 nan 8.290 nan 0.000 0.565 121 M N 0.546 120.123 119.600 -0.039 0.000 2.117 121 M HA 0.276 4.756 4.480 0.000 0.000 0.262 121 M C 2.752 179.046 176.300 -0.010 0.000 1.065 121 M CA 1.784 57.068 55.300 -0.027 0.000 1.114 121 M CB -1.481 31.103 32.600 -0.027 0.000 1.361 121 M HN 0.263 nan 8.290 nan 0.000 0.408 122 L N 0.155 121.378 121.223 -0.000 0.000 2.013 122 L HA -0.161 4.179 4.340 0.000 0.000 0.212 122 L C 2.960 179.844 176.870 0.022 0.000 1.073 122 L CA 1.669 56.517 54.840 0.014 0.000 0.753 122 L CB -1.556 40.517 42.059 0.023 0.000 0.890 122 L HN 0.605 nan 8.230 nan 0.000 0.432 123 G N 0.298 109.111 108.800 0.021 0.000 2.446 123 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 123 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 123 G C 1.599 176.509 174.900 0.017 0.000 1.168 123 G CA 0.962 46.079 45.100 0.028 0.000 0.771 123 G HN 0.240 nan 8.290 nan 0.000 0.551 124 L N 1.347 122.568 121.223 -0.003 0.000 2.013 124 L HA -0.001 4.339 4.340 0.000 0.000 0.212 124 L C 3.157 180.037 176.870 0.016 0.000 1.073 124 L CA 2.372 57.207 54.840 -0.008 0.000 0.753 124 L CB -0.638 41.407 42.059 -0.025 0.000 0.890 124 L HN 0.259 nan 8.230 nan 0.000 0.432 125 A N -1.366 121.463 122.820 0.016 0.000 1.908 125 A HA -0.177 4.143 4.320 0.000 0.000 0.218 125 A C 2.252 179.863 177.584 0.046 0.000 1.181 125 A CA 2.176 54.227 52.037 0.023 0.000 0.627 125 A CB -1.089 17.921 19.000 0.015 0.000 0.818 125 A HN 0.332 nan 8.150 nan 0.000 0.445 126 V N -0.456 119.492 119.914 0.057 0.000 2.379 126 V HA -0.158 3.962 4.120 0.000 0.000 0.245 126 V C 3.032 179.200 176.094 0.123 0.000 1.044 126 V CA 1.710 64.062 62.300 0.087 0.000 1.036 126 V CB -1.158 30.718 31.823 0.088 0.000 0.664 126 V HN 0.619 nan 8.190 nan 0.000 0.453 127 A N 0.261 123.143 122.820 0.104 0.000 1.858 127 A HA -0.153 4.167 4.320 0.000 0.000 0.216 127 A C 2.467 180.162 177.584 0.186 0.000 1.190 127 A CA 2.243 54.365 52.037 0.141 0.000 0.617 127 A CB -0.979 18.058 19.000 0.062 0.000 0.827 127 A HN 0.559 nan 8.150 nan 0.000 0.443 128 A N -0.014 122.879 122.820 0.122 0.000 1.869 128 A HA -0.198 4.122 4.320 0.000 0.000 0.218 128 A C 2.467 180.156 177.584 0.176 0.000 1.203 128 A CA 2.695 54.807 52.037 0.125 0.000 0.638 128 A CB -1.274 17.768 19.000 0.069 0.000 0.831 128 A HN 0.587 nan 8.150 nan 0.000 0.450 129 S N 0.221 116.008 115.700 0.145 0.000 2.359 129 S HA -0.204 4.266 4.470 0.000 0.000 0.223 129 S C 1.863 176.606 174.600 0.238 0.000 1.039 129 S CA 1.691 59.987 58.200 0.160 0.000 1.042 129 S CB -0.752 62.516 63.200 0.113 0.000 0.915 129 S HN 0.469 nan 8.310 nan 0.000 0.439 130 L N 1.361 122.727 121.223 0.238 0.000 1.956 130 L HA -0.171 4.169 4.340 0.000 0.000 0.216 130 L C 2.453 179.412 176.870 0.148 0.000 1.073 130 L CA 1.163 56.132 54.840 0.214 0.000 0.762 130 L CB -0.849 41.416 42.059 0.343 0.000 0.889 130 L HN 0.271 nan 8.230 nan 0.000 0.433 131 I N -0.539 120.195 120.570 0.274 0.000 2.074 131 I HA -0.433 3.738 4.170 0.000 0.000 0.238 131 I C 2.580 178.872 176.117 0.292 0.000 1.037 131 I CA 2.249 63.729 61.300 0.301 0.000 1.301 131 I CB -1.350 36.815 38.000 0.275 0.000 1.016 131 I HN 0.331 nan 8.210 nan 0.000 0.400 132 Y N 1.795 122.189 120.300 0.157 0.000 2.165 132 Y HA -0.264 4.286 4.550 0.001 0.000 0.286 132 Y C 2.645 178.637 175.900 0.152 0.000 1.155 132 Y CA 2.286 60.488 58.100 0.171 0.000 1.164 132 Y CB -0.252 38.278 38.460 0.118 0.000 0.978 132 Y HN 0.158 nan 8.280 nan 0.000 0.513 133 A N 1.434 124.476 122.820 0.370 0.000 1.883 133 A HA -0.248 4.072 4.320 0.000 0.000 0.217 133 A C 2.253 179.825 177.584 -0.020 0.000 1.186 133 A CA 2.219 54.382 52.037 0.210 0.000 0.624 133 A CB -0.715 18.409 19.000 0.207 0.000 0.822 133 A HN 0.679 nan 8.150 nan 0.000 0.444 134 R N -2.495 117.956 120.500 -0.081 0.000 2.153 134 R HA 0.061 4.401 4.340 0.000 0.000 0.218 134 R C 1.949 178.265 176.300 0.027 0.000 1.072 134 R CA 1.255 57.241 56.100 -0.191 0.000 0.990 134 R CB -0.561 29.398 30.300 -0.568 0.000 0.889 134 R HN 0.419 nan 8.270 nan 0.000 0.452 135 F N 3.391 123.342 119.950 0.002 0.000 2.206 135 F HA -0.041 4.487 4.527 0.001 0.000 0.298 135 F C 1.178 176.881 175.800 -0.162 0.000 1.090 135 F CA 1.351 59.370 58.000 0.032 0.000 1.323 135 F CB -0.031 38.979 39.000 0.016 0.000 1.028 135 F HN -0.035 nan 8.300 nan 0.000 0.492 136 T N 0.429 114.808 114.554 -0.293 0.000 4.058 136 T HA 0.335 4.685 4.350 0.000 0.000 0.252 136 T C -0.028 174.463 174.700 -0.347 0.000 1.264 136 T CA -0.470 61.373 62.100 -0.429 0.000 1.094 136 T CB -0.905 67.545 68.868 -0.698 0.000 1.316 136 T HN 0.112 nan 8.240 nan 0.000 0.872 137 R N 1.539 121.820 120.500 -0.364 0.000 2.534 137 R HA 0.650 4.991 4.340 0.000 0.000 0.301 137 R C -2.723 173.280 176.300 -0.496 0.000 0.961 137 R CA -1.666 54.219 56.100 -0.359 0.000 0.871 137 R CB 1.300 31.439 30.300 -0.268 0.000 1.170 137 R HN 0.289 nan 8.270 nan 0.000 0.446 138 P HA 0.444 nan 4.420 nan 0.000 0.292 138 P C -1.227 175.694 177.300 -0.632 0.000 1.304 138 P CA -0.769 61.655 63.100 -1.125 0.000 0.848 138 P CB 1.431 32.285 31.700 -1.410 0.000 1.260 139 T N -2.762 111.485 114.554 -0.510 0.000 2.937 139 T HA 0.697 5.048 4.350 0.000 0.000 0.297 139 T C -0.312 174.413 174.700 0.042 0.000 0.991 139 T CA -0.875 61.126 62.100 -0.165 0.000 0.990 139 T CB 0.996 69.803 68.868 -0.102 0.000 0.991 139 T HN 0.477 nan 8.240 nan 0.000 0.440 140 A N 2.093 125.002 122.820 0.149 0.000 2.580 140 A HA 0.480 4.800 4.320 0.000 0.000 0.244 140 A C 1.465 179.171 177.584 0.202 0.000 1.045 140 A CA 0.120 52.346 52.037 0.314 0.000 0.761 140 A CB -0.434 18.787 19.000 0.368 0.000 0.962 140 A HN 1.372 nan 8.150 nan 0.000 0.512 141 G N 2.275 111.217 108.800 0.237 0.000 3.318 141 G HA2 0.352 4.312 3.960 0.000 0.000 0.230 141 G HA3 0.352 4.312 3.960 0.000 0.000 0.230 141 G C 0.183 175.083 174.900 -0.000 0.000 1.317 141 G CA 0.027 45.192 45.100 0.109 0.000 1.197 141 G HN 0.638 nan 8.290 nan 0.000 0.514 142 V N 0.758 120.651 119.914 -0.034 0.000 2.465 142 V HA 0.403 4.523 4.120 0.000 0.000 0.279 142 V C -0.022 175.948 176.094 -0.207 0.000 1.045 142 V CA -0.873 61.296 62.300 -0.218 0.000 0.938 142 V CB 1.550 33.075 31.823 -0.497 0.000 0.986 142 V HN 0.241 nan 8.190 nan 0.000 0.467 143 L N 5.618 126.663 121.223 -0.296 0.000 2.322 143 L HA 0.675 5.015 4.340 0.000 0.000 0.281 143 L C -0.949 175.804 176.870 -0.195 0.000 1.014 143 L CA 0.112 54.852 54.840 -0.166 0.000 0.815 143 L CB 1.232 43.154 42.059 -0.229 0.000 1.247 143 L HN 0.436 nan 8.230 nan 0.000 0.421 144 F N 2.491 122.447 119.950 0.011 0.000 2.420 144 F HA 0.445 4.970 4.527 -0.004 0.000 0.342 144 F C 0.800 176.727 175.800 0.212 0.000 1.113 144 F CA -0.522 57.476 58.000 -0.004 0.000 1.059 144 F CB 1.445 40.162 39.000 -0.472 0.000 1.128 144 F HN 0.602 nan 8.300 nan 0.000 0.475 145 S N 0.583 116.454 115.700 0.286 0.000 2.575 145 S HA -0.037 4.433 4.470 0.000 0.000 0.295 145 S C 1.207 176.082 174.600 0.457 0.000 1.267 145 S CA -0.132 58.109 58.200 0.068 0.000 1.074 145 S CB 0.632 63.618 63.200 -0.356 0.000 0.829 145 S HN 0.805 nan 8.310 nan 0.000 0.497 146 S N 2.680 118.750 115.700 0.617 0.000 2.440 146 S HA -0.051 4.419 4.470 0.000 0.000 0.238 146 S C 0.758 175.624 174.600 0.444 0.000 1.010 146 S CA 0.362 58.818 58.200 0.426 0.000 0.972 146 S CB -0.326 62.936 63.200 0.102 0.000 0.774 146 S HN 0.726 nan 8.310 nan 0.000 0.501 147 R N 0.032 120.692 120.500 0.266 0.000 2.888 147 R HA 0.649 4.990 4.340 0.000 0.000 0.266 147 R C -0.366 175.777 176.300 -0.262 0.000 1.020 147 R CA -0.654 55.433 56.100 -0.022 0.000 0.963 147 R CB 1.262 31.520 30.300 -0.069 0.000 1.197 147 R HN 0.315 nan 8.270 nan 0.000 0.481 148 M N 0.613 119.894 119.600 -0.531 0.000 2.706 148 M HA 0.607 5.087 4.480 0.000 0.000 0.304 148 M C 0.020 176.036 176.300 -0.473 0.000 1.217 148 M CA -1.245 53.760 55.300 -0.492 0.000 0.922 148 M CB 1.972 34.158 32.600 -0.690 0.000 1.637 148 M HN 0.393 nan 8.290 nan 0.000 0.492 149 V N -0.485 119.154 119.914 -0.459 0.000 2.971 149 V HA 0.666 4.787 4.120 0.000 0.000 0.309 149 V C -1.384 174.427 176.094 -0.473 0.000 1.130 149 V CA -0.759 61.231 62.300 -0.517 0.000 0.964 149 V CB 2.225 33.687 31.823 -0.602 0.000 1.029 149 V HN 0.829 nan 8.190 nan 0.000 0.427 150 I N 4.576 124.822 120.570 -0.540 0.000 2.355 150 I HA 0.757 4.927 4.170 0.000 0.000 0.288 150 I C 0.041 175.999 176.117 -0.265 0.000 0.999 150 I CA -0.070 60.958 61.300 -0.452 0.000 1.163 150 I CB 1.664 39.213 38.000 -0.751 0.000 1.316 150 I HN 1.066 nan 8.210 nan 0.000 0.454 151 S N 3.408 119.009 115.700 -0.164 0.000 2.596 151 S HA 0.418 4.888 4.470 0.000 0.000 0.270 151 S C -1.373 173.259 174.600 0.053 0.000 1.155 151 S CA -1.052 57.086 58.200 -0.103 0.000 0.827 151 S CB 2.033 65.047 63.200 -0.309 0.000 1.130 151 S HN 0.411 nan 8.310 nan 0.000 0.467 152 D N 1.400 121.873 120.400 0.123 0.000 2.371 152 D HA 0.483 5.123 4.640 0.000 0.000 0.256 152 D C -0.933 175.507 176.300 0.234 0.000 1.193 152 D CA 0.605 54.695 54.000 0.150 0.000 0.881 152 D CB 0.179 41.047 40.800 0.114 0.000 1.143 152 D HN 0.455 nan 8.370 nan 0.000 0.473 153 F N 1.191 121.172 119.950 0.052 0.000 2.540 153 F HA 0.265 4.790 4.527 -0.005 0.000 0.317 153 F C 0.484 176.300 175.800 0.027 0.000 1.104 153 F CA -0.962 57.068 58.000 0.049 0.000 0.913 153 F CB 1.444 40.477 39.000 0.054 0.000 1.170 153 F HN 0.342 nan 8.300 nan 0.000 0.450 154 E N 4.218 123.969 120.200 -0.748 0.000 2.238 154 E HA -0.200 4.151 4.350 0.000 0.000 0.219 154 E C 0.943 177.441 176.600 -0.170 0.000 1.275 154 E CA 1.368 57.454 56.400 -0.525 0.000 0.714 154 E CB -1.190 28.128 29.700 -0.636 0.000 1.154 154 E HN 1.393 nan 8.360 nan 0.000 0.363 155 G N -2.118 106.623 108.800 -0.098 0.000 2.148 155 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 155 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 155 G C 0.108 175.010 174.900 0.004 0.000 0.981 155 G CA 0.846 45.925 45.100 -0.035 0.000 0.670 155 G HN 0.904 nan 8.290 nan 0.000 0.528 156 K N -0.283 120.137 120.400 0.032 0.000 2.501 156 K HA 0.845 5.165 4.320 0.000 0.000 0.252 156 K C -3.119 173.524 176.600 0.071 0.000 0.934 156 K CA -1.243 55.071 56.287 0.044 0.000 0.797 156 K CB 1.687 34.199 32.500 0.020 0.000 1.270 156 K HN 0.073 nan 8.250 nan 0.000 0.431 157 P HA 0.217 nan 4.420 nan 0.000 0.265 157 P C -0.585 176.734 177.300 0.032 0.000 1.193 157 P CA 0.198 63.332 63.100 0.057 0.000 0.765 157 P CB 0.742 32.479 31.700 0.062 0.000 0.823 158 T N 3.657 118.225 114.554 0.023 0.000 2.841 158 T HA 0.364 4.714 4.350 0.000 0.000 0.285 158 T C -0.435 174.219 174.700 -0.077 0.000 0.991 158 T CA -0.558 61.533 62.100 -0.015 0.000 0.966 158 T CB 0.819 69.701 68.868 0.024 0.000 0.962 158 T HN 0.144 nan 8.240 nan 0.000 0.438 159 L N 5.686 126.861 121.223 -0.079 0.000 2.360 159 L HA 0.641 4.981 4.340 0.000 0.000 0.276 159 L C -0.317 176.488 176.870 -0.110 0.000 1.121 159 L CA 0.378 55.123 54.840 -0.159 0.000 0.845 159 L CB -0.130 41.844 42.059 -0.142 0.000 1.143 159 L HN 0.708 nan 8.230 nan 0.000 0.452 160 M N 4.740 124.260 119.600 -0.133 0.000 2.575 160 M HA 0.732 5.213 4.480 0.000 0.000 0.284 160 M C -1.163 175.144 176.300 0.011 0.000 1.253 160 M CA -0.882 54.384 55.300 -0.056 0.000 0.861 160 M CB 2.335 34.928 32.600 -0.012 0.000 1.733 160 M HN 0.581 nan 8.290 nan 0.000 0.462 161 M N 0.423 120.000 119.600 -0.038 0.000 2.843 161 M HA 0.857 5.337 4.480 0.000 0.000 0.273 161 M C -1.447 174.650 176.300 -0.338 0.000 1.286 161 M CA -0.586 54.661 55.300 -0.089 0.000 0.807 161 M CB 1.997 34.573 32.600 -0.039 0.000 1.684 161 M HN 0.757 nan 8.290 nan 0.000 0.458 162 R N 0.096 120.309 120.500 -0.478 0.000 2.668 162 R HA 0.892 5.232 4.340 0.000 0.000 0.272 162 R C -1.986 174.270 176.300 -0.074 0.000 1.019 162 R CA -0.930 54.941 56.100 -0.382 0.000 0.894 162 R CB 1.259 31.223 30.300 -0.561 0.000 1.228 162 R HN 0.770 nan 8.270 nan 0.000 0.460 163 L N 1.450 122.645 121.223 -0.047 0.000 2.325 163 L HA 0.818 5.158 4.340 0.000 0.000 0.278 163 L C -0.278 176.655 176.870 0.104 0.000 1.023 163 L CA -0.965 53.811 54.840 -0.106 0.000 0.811 163 L CB 2.041 43.808 42.059 -0.488 0.000 1.249 163 L HN 0.885 nan 8.230 nan 0.000 0.431 164 A N 1.867 124.544 122.820 -0.238 0.000 2.343 164 A HA 0.515 4.835 4.320 0.000 0.000 0.316 164 A C -0.749 176.688 177.584 -0.245 0.000 1.104 164 A CA -0.623 51.207 52.037 -0.345 0.000 0.768 164 A CB 1.093 19.450 19.000 -1.073 0.000 1.213 164 A HN 0.665 nan 8.150 nan 0.000 0.456 165 N N 2.336 120.880 118.700 -0.260 0.000 2.475 165 N HA 0.152 4.892 4.740 0.000 0.000 0.267 165 N C 0.292 175.641 175.510 -0.268 0.000 1.169 165 N CA -0.147 52.687 53.050 -0.360 0.000 0.947 165 N CB 0.518 38.564 38.487 -0.735 0.000 1.061 165 N HN 0.606 nan 8.380 nan 0.000 0.466 166 L N 2.237 123.355 121.223 -0.175 0.000 2.592 166 L HA 0.206 4.546 4.340 0.000 0.000 0.227 166 L C 0.671 177.485 176.870 -0.093 0.000 1.127 166 L CA 0.269 55.027 54.840 -0.137 0.000 0.884 166 L CB 0.027 42.029 42.059 -0.096 0.000 1.065 166 L HN 0.408 nan 8.230 nan 0.000 0.457 167 R N -1.194 119.259 120.500 -0.079 0.000 2.892 167 R HA 0.344 4.685 4.340 0.000 0.000 0.265 167 R C 0.687 176.935 176.300 -0.087 0.000 1.025 167 R CA -0.844 55.224 56.100 -0.053 0.000 0.982 167 R CB 1.448 31.758 30.300 0.016 0.000 1.185 167 R HN -0.198 nan 8.270 nan 0.000 0.484 168 I N 0.262 120.788 120.570 -0.074 0.000 2.394 168 I HA -0.094 4.077 4.170 0.000 0.000 0.251 168 I C 0.317 176.380 176.117 -0.090 0.000 1.136 168 I CA 1.047 62.297 61.300 -0.082 0.000 1.425 168 I CB -0.557 37.404 38.000 -0.065 0.000 1.079 168 I HN 0.470 nan 8.210 nan 0.000 0.425 169 E N 1.733 121.895 120.200 -0.063 0.000 2.408 169 E HA 0.171 4.521 4.350 0.000 0.000 0.259 169 E C -0.051 176.443 176.600 -0.176 0.000 1.110 169 E CA 0.041 56.403 56.400 -0.063 0.000 0.929 169 E CB 0.204 29.929 29.700 0.041 0.000 0.971 169 E HN 0.305 nan 8.360 nan 0.000 0.438 170 Q N 1.180 120.868 119.800 -0.187 0.000 2.215 170 Q HA 0.544 4.884 4.340 0.000 0.000 0.256 170 Q C -0.279 175.566 176.000 -0.257 0.000 0.972 170 Q CA -0.668 55.002 55.803 -0.222 0.000 0.889 170 Q CB 1.680 30.344 28.738 -0.122 0.000 1.281 170 Q HN 0.442 nan 8.270 nan 0.000 0.456 171 I N 2.651 123.127 120.570 -0.156 0.000 2.378 171 I HA 0.377 4.548 4.170 0.000 0.000 0.291 171 I C -0.028 176.172 176.117 0.137 0.000 0.992 171 I CA -0.953 60.357 61.300 0.017 0.000 1.154 171 I CB 1.062 39.216 38.000 0.256 0.000 1.315 171 I HN 0.550 nan 8.210 nan 0.000 0.448 172 I N 2.717 123.376 120.570 0.148 0.000 2.498 172 I HA 0.364 4.535 4.170 0.000 0.000 0.301 172 I C 0.587 176.767 176.117 0.105 0.000 0.984 172 I CA -0.506 60.860 61.300 0.111 0.000 1.204 172 I CB 1.373 39.421 38.000 0.080 0.000 1.362 172 I HN 0.855 nan 8.210 nan 0.000 0.471 173 E N 2.339 122.571 120.200 0.053 0.000 2.165 173 E HA -0.276 4.074 4.350 0.000 0.000 0.203 173 E C -0.400 176.224 176.600 0.040 0.000 1.335 173 E CA 0.445 56.864 56.400 0.032 0.000 0.708 173 E CB -1.827 27.887 29.700 0.023 0.000 1.105 173 E HN 0.940 nan 8.360 nan 0.000 0.346 174 A N 1.849 124.710 122.820 0.069 0.000 2.407 174 A HA 0.485 4.805 4.320 0.000 0.000 0.248 174 A C 0.147 177.769 177.584 0.064 0.000 1.082 174 A CA 0.441 52.498 52.037 0.033 0.000 0.785 174 A CB 0.580 19.761 19.000 0.303 0.000 1.020 174 A HN 0.627 nan 8.150 nan 0.000 0.489 175 D N -1.074 119.284 120.400 -0.069 0.000 2.609 175 D HA 0.522 5.163 4.640 0.000 0.000 0.239 175 D C -1.348 174.899 176.300 -0.089 0.000 1.229 175 D CA -0.521 53.524 54.000 0.075 0.000 0.808 175 D CB 1.381 42.191 40.800 0.017 0.000 1.448 175 D HN 0.679 nan 8.370 nan 0.000 0.433 176 V N 0.163 120.012 119.914 -0.109 0.000 2.925 176 V HA 0.505 4.626 4.120 0.000 0.000 0.311 176 V C -1.631 174.332 176.094 -0.217 0.000 1.104 176 V CA -0.449 61.768 62.300 -0.138 0.000 0.954 176 V CB 2.094 33.743 31.823 -0.291 0.000 1.022 176 V HN 0.737 nan 8.190 nan 0.000 0.427 177 H N 5.513 124.600 119.070 0.029 0.000 2.489 177 H HA 0.483 5.040 4.556 0.000 0.000 0.343 177 H C -1.248 174.118 175.328 0.064 0.000 1.086 177 H CA -0.603 55.473 56.048 0.048 0.000 1.198 177 H CB 2.211 32.007 29.762 0.057 0.000 1.490 177 H HN 0.388 nan 8.280 nan 0.000 0.504 178 L N 4.892 126.212 121.223 0.161 0.000 2.295 178 L HA 0.263 4.603 4.340 0.000 0.000 0.281 178 L C -0.951 176.004 176.870 0.142 0.000 1.018 178 L CA -0.628 54.297 54.840 0.142 0.000 0.841 178 L CB 0.746 42.855 42.059 0.083 0.000 1.218 178 L HN 0.305 nan 8.230 nan 0.000 0.424 179 V N 5.883 125.884 119.914 0.144 0.000 2.384 179 V HA 0.364 4.485 4.120 0.000 0.000 0.287 179 V C -0.152 175.938 176.094 -0.008 0.000 1.020 179 V CA -0.825 61.528 62.300 0.089 0.000 0.850 179 V CB 1.691 33.572 31.823 0.097 0.000 0.987 179 V HN 0.630 nan 8.190 nan 0.000 0.436 180 L N 7.595 128.786 121.223 -0.053 0.000 2.319 180 L HA 0.610 4.951 4.340 0.000 0.000 0.280 180 L C -0.410 176.269 176.870 -0.318 0.000 1.099 180 L CA 0.567 55.218 54.840 -0.316 0.000 0.828 180 L CB 1.234 43.154 42.059 -0.231 0.000 1.150 180 L HN 0.416 nan 8.230 nan 0.000 0.442 181 V N 6.453 126.082 119.914 -0.476 0.000 2.448 181 V HA 0.761 4.881 4.120 0.000 0.000 0.295 181 V C -0.134 175.776 176.094 -0.306 0.000 1.025 181 V CA -0.561 61.454 62.300 -0.476 0.000 0.859 181 V CB 1.355 32.753 31.823 -0.709 0.000 0.988 181 V HN 1.011 nan 8.190 nan 0.000 0.431 182 R N 2.145 122.544 120.500 -0.168 0.000 2.716 182 R HA 0.680 5.020 4.340 0.000 0.000 0.271 182 R C -1.164 175.087 176.300 -0.081 0.000 1.028 182 R CA -0.699 55.337 56.100 -0.106 0.000 0.883 182 R CB 1.576 31.816 30.300 -0.101 0.000 1.250 182 R HN 0.437 nan 8.270 nan 0.000 0.465 183 S N 0.508 116.155 115.700 -0.087 0.000 2.565 183 S HA 0.337 4.807 4.470 0.000 0.000 0.274 183 S C -0.644 173.829 174.600 -0.210 0.000 1.309 183 S CA -0.686 57.428 58.200 -0.144 0.000 1.043 183 S CB 0.924 64.065 63.200 -0.099 0.000 0.939 183 S HN 0.525 nan 8.310 nan 0.000 0.504 184 E N 0.741 120.691 120.200 -0.416 0.000 2.459 184 E HA 0.518 4.869 4.350 0.000 0.000 0.275 184 E C -1.298 175.025 176.600 -0.463 0.000 0.987 184 E CA -0.900 55.231 56.400 -0.450 0.000 0.828 184 E CB 1.127 30.501 29.700 -0.544 0.000 1.428 184 E HN 0.254 nan 8.360 nan 0.000 0.457 185 I N 1.310 121.728 120.570 -0.254 0.000 2.466 185 I HA 0.212 4.382 4.170 0.000 0.000 0.289 185 I C 0.219 176.372 176.117 0.060 0.000 1.026 185 I CA -0.495 60.756 61.300 -0.082 0.000 1.078 185 I CB 1.422 39.407 38.000 -0.025 0.000 1.249 185 I HN 0.396 nan 8.210 nan 0.000 0.429 186 S N 4.121 119.950 115.700 0.215 0.000 2.614 186 S HA 0.169 4.640 4.470 0.000 0.000 0.265 186 S C 1.180 175.855 174.600 0.126 0.000 1.303 186 S CA 0.015 58.361 58.200 0.244 0.000 1.000 186 S CB 0.933 64.299 63.200 0.276 0.000 0.935 186 S HN 0.611 nan 8.310 nan 0.000 0.551 187 Q N 0.915 120.775 119.800 0.101 0.000 2.096 187 Q HA -0.172 4.169 4.340 0.000 0.000 0.204 187 Q C 1.476 177.510 176.000 0.057 0.000 0.982 187 Q CA 1.953 57.796 55.803 0.067 0.000 0.850 187 Q CB -0.224 28.546 28.738 0.055 0.000 0.901 187 Q HN 0.715 nan 8.270 nan 0.000 0.422 188 E N -0.472 119.764 120.200 0.061 0.000 2.472 188 E HA -0.004 4.346 4.350 0.000 0.000 0.200 188 E C 0.819 177.453 176.600 0.056 0.000 1.046 188 E CA 0.697 57.126 56.400 0.049 0.000 0.871 188 E CB -0.102 29.622 29.700 0.040 0.000 0.806 188 E HN 0.506 nan 8.360 nan 0.000 0.533 189 G N -0.813 108.031 108.800 0.073 0.000 2.160 189 G HA2 -0.305 3.655 3.960 0.000 0.000 0.244 189 G HA3 -0.305 3.655 3.960 0.000 0.000 0.244 189 G C 0.258 175.210 174.900 0.086 0.000 1.022 189 G CA 0.262 45.403 45.100 0.068 0.000 0.741 189 G HN 0.437 nan 8.290 nan 0.000 0.508 190 M N -0.349 119.334 119.600 0.137 0.000 2.162 190 M HA 0.771 5.251 4.480 0.000 0.000 0.356 190 M C 0.626 177.079 176.300 0.256 0.000 1.303 190 M CA -0.125 55.286 55.300 0.185 0.000 1.116 190 M CB 1.316 34.031 32.600 0.191 0.000 1.632 190 M HN 1.355 nan 8.290 nan 0.000 0.469 191 V N 7.716 127.723 119.914 0.155 0.000 2.288 191 V HA 0.720 4.840 4.120 0.000 0.000 0.266 191 V C -0.682 175.461 176.094 0.081 0.000 1.048 191 V CA -0.512 61.815 62.300 0.045 0.000 0.842 191 V CB -0.937 30.884 31.823 -0.003 0.000 1.064 191 V HN 0.987 nan 8.190 nan 0.000 0.472 192 F N 5.226 125.186 119.950 0.017 0.000 2.613 192 F HA 0.792 5.319 4.527 0.001 0.000 0.342 192 F C -0.025 175.793 175.800 0.030 0.000 1.066 192 F CA -1.444 56.568 58.000 0.019 0.000 1.002 192 F CB 1.003 40.015 39.000 0.019 0.000 1.319 192 F HN 0.063 nan 8.300 nan 0.000 0.495 193 R N 2.113 122.755 120.500 0.238 0.000 2.229 193 R HA 0.417 4.757 4.340 0.000 0.000 0.328 193 R C -0.749 175.791 176.300 0.400 0.000 1.009 193 R CA -0.528 55.673 56.100 0.169 0.000 0.864 193 R CB 1.445 31.831 30.300 0.143 0.000 1.085 193 R HN 0.822 nan 8.270 nan 0.000 0.453 194 R N 2.578 123.258 120.500 0.299 0.000 2.778 194 R HA 0.443 4.784 4.340 0.000 0.000 0.277 194 R C -0.858 175.627 176.300 0.309 0.000 0.977 194 R CA -0.539 55.808 56.100 0.412 0.000 0.950 194 R CB 1.213 31.754 30.300 0.402 0.000 1.165 194 R HN 0.393 nan 8.270 nan 0.000 0.474 195 F N 1.956 121.862 119.950 -0.073 0.000 2.420 195 F HA 0.320 4.848 4.527 0.002 0.000 0.342 195 F C -0.114 175.553 175.800 -0.221 0.000 1.113 195 F CA -0.775 57.175 58.000 -0.083 0.000 1.059 195 F CB 1.498 40.461 39.000 -0.062 0.000 1.128 195 F HN 0.486 nan 8.300 nan 0.000 0.475 196 H N 1.255 120.395 119.070 0.117 0.000 2.708 196 H HA 0.149 4.705 4.556 0.001 0.000 0.320 196 H C -0.771 174.601 175.328 0.075 0.000 0.991 196 H CA -0.783 55.319 56.048 0.091 0.000 1.243 196 H CB 0.961 30.754 29.762 0.051 0.000 1.446 196 H HN 0.423 nan 8.280 nan 0.000 0.502 197 D N 3.293 123.804 120.400 0.185 0.000 2.390 197 D HA 0.079 4.719 4.640 0.000 0.000 0.249 197 D C -0.415 175.969 176.300 0.141 0.000 1.144 197 D CA -0.072 54.027 54.000 0.165 0.000 0.880 197 D CB 0.870 41.776 40.800 0.176 0.000 1.182 197 D HN 0.465 nan 8.370 nan 0.000 0.451 198 L N 3.267 124.533 121.223 0.071 0.000 2.272 198 L HA 0.228 4.568 4.340 0.000 0.000 0.289 198 L C 0.709 177.671 176.870 0.153 0.000 1.032 198 L CA -0.790 54.020 54.840 -0.049 0.000 0.810 198 L CB 1.399 43.129 42.059 -0.547 0.000 1.205 198 L HN 0.221 nan 8.230 nan 0.000 0.422 199 T N 4.734 119.467 114.554 0.299 0.000 2.822 199 T HA 0.165 4.515 4.350 0.000 0.000 0.288 199 T C 0.226 175.107 174.700 0.300 0.000 0.991 199 T CA 0.075 62.331 62.100 0.260 0.000 1.176 199 T CB -0.111 68.884 68.868 0.212 0.000 0.951 199 T HN 0.278 nan 8.240 nan 0.000 0.526 200 L N 3.444 124.771 121.223 0.173 0.000 2.325 200 L HA 0.316 4.656 4.340 0.000 0.000 0.279 200 L C 2.230 179.161 176.870 0.101 0.000 1.054 200 L CA -0.847 54.072 54.840 0.132 0.000 0.804 200 L CB 1.250 43.356 42.059 0.078 0.000 1.200 200 L HN 0.807 nan 8.230 nan 0.000 0.436 201 T N -0.238 114.364 114.554 0.079 0.000 2.833 201 T HA -0.150 4.200 4.350 0.000 0.000 0.269 201 T C 0.856 175.616 174.700 0.099 0.000 1.054 201 T CA 0.898 63.044 62.100 0.076 0.000 1.135 201 T CB 0.037 68.941 68.868 0.060 0.000 0.869 201 T HN 0.591 nan 8.240 nan 0.000 0.466 202 R N -0.505 120.079 120.500 0.140 0.000 2.533 202 R HA 0.487 4.828 4.340 0.000 0.000 0.288 202 R C 0.036 176.532 176.300 0.328 0.000 1.039 202 R CA 0.024 56.246 56.100 0.203 0.000 0.909 202 R CB 1.768 32.196 30.300 0.213 0.000 1.195 202 R HN 0.088 nan 8.270 nan 0.000 0.438 203 S N 2.640 118.497 115.700 0.262 0.000 2.619 203 S HA 0.325 4.795 4.470 0.000 0.000 0.238 203 S C 0.063 174.853 174.600 0.316 0.000 1.068 203 S CA -0.166 58.175 58.200 0.235 0.000 0.926 203 S CB 0.420 63.658 63.200 0.065 0.000 0.864 203 S HN 0.454 nan 8.310 nan 0.000 0.493 204 R N 1.875 122.482 120.500 0.178 0.000 2.532 204 R HA 0.543 4.884 4.340 0.000 0.000 0.295 204 R C -1.229 174.946 176.300 -0.208 0.000 0.968 204 R CA -0.167 55.962 56.100 0.048 0.000 0.916 204 R CB 1.506 31.807 30.300 0.002 0.000 1.124 204 R HN 0.250 nan 8.270 nan 0.000 0.463 205 S N 4.087 119.576 115.700 -0.351 0.000 2.746 205 S HA 0.377 4.847 4.470 0.000 0.000 0.273 205 S C -2.079 172.406 174.600 -0.193 0.000 1.172 205 S CA -1.420 56.483 58.200 -0.495 0.000 1.116 205 S CB 1.303 63.879 63.200 -1.041 0.000 1.057 205 S HN 0.285 nan 8.310 nan 0.000 0.483 206 P HA 0.113 nan 4.420 nan 0.000 0.218 206 P C -0.073 177.212 177.300 -0.025 0.000 1.149 206 P CA 1.000 64.067 63.100 -0.055 0.000 0.817 206 P CB 0.129 31.796 31.700 -0.054 0.000 0.785 207 I N -1.266 119.280 120.570 -0.041 0.000 2.668 207 I HA 0.178 4.348 4.170 0.000 0.000 0.276 207 I C -0.482 175.651 176.117 0.028 0.000 1.139 207 I CA -1.067 60.227 61.300 -0.011 0.000 1.133 207 I CB 0.503 38.479 38.000 -0.039 0.000 1.327 207 I HN -0.198 nan 8.210 nan 0.000 0.520 208 F N 5.236 125.144 119.950 -0.070 0.000 2.471 208 F HA 0.256 4.781 4.527 -0.003 0.000 0.365 208 F C 1.082 176.865 175.800 -0.029 0.000 1.095 208 F CA -0.140 57.842 58.000 -0.031 0.000 1.174 208 F CB 0.822 39.907 39.000 0.141 0.000 1.105 208 F HN 0.440 nan 8.300 nan 0.000 0.535 209 S N 4.214 119.635 115.700 -0.464 0.000 2.648 209 S HA 0.263 4.733 4.470 0.000 0.000 0.270 209 S C 0.685 174.998 174.600 -0.478 0.000 1.082 209 S CA -0.034 57.893 58.200 -0.455 0.000 1.116 209 S CB 0.233 63.307 63.200 -0.210 0.000 1.040 209 S HN 0.571 nan 8.310 nan 0.000 0.572 210 L N -0.044 120.950 121.223 -0.382 0.000 3.383 210 L HA 0.564 4.904 4.340 0.000 0.000 0.169 210 L C 0.455 177.312 176.870 -0.021 0.000 1.161 210 L CA -0.046 54.699 54.840 -0.159 0.000 0.847 210 L CB -0.120 41.990 42.059 0.084 0.000 1.514 210 L HN 0.227 nan 8.230 nan 0.000 0.582 211 S N -1.140 114.745 115.700 0.308 0.000 2.549 211 S HA 0.585 5.055 4.470 0.000 0.000 0.280 211 S C -2.488 172.480 174.600 0.614 0.000 1.109 211 S CA -0.361 58.120 58.200 0.468 0.000 0.905 211 S CB 1.916 65.367 63.200 0.419 0.000 1.081 211 S HN 0.230 nan 8.310 nan 0.000 0.477 212 W N 3.521 124.996 121.300 0.292 0.000 2.830 212 W HA 0.517 5.177 4.660 -0.001 0.000 0.335 212 W C -1.432 175.075 176.519 -0.020 0.000 1.043 212 W CA -0.755 56.643 57.345 0.089 0.000 1.239 212 W CB 1.152 30.536 29.460 -0.126 0.000 1.378 212 W HN 0.528 nan 8.180 nan 0.000 0.456 213 T N 5.695 120.452 114.554 0.339 0.000 2.781 213 T HA 0.387 4.737 4.350 0.000 0.000 0.305 213 T C -0.115 174.546 174.700 -0.064 0.000 1.001 213 T CA -0.310 61.790 62.100 -0.000 0.000 0.950 213 T CB 0.578 69.439 68.868 -0.012 0.000 0.955 213 T HN 0.168 nan 8.240 nan 0.000 0.471 214 V N 5.260 124.989 119.914 -0.309 0.000 2.607 214 V HA 0.515 4.635 4.120 0.000 0.000 0.289 214 V C 0.143 176.149 176.094 -0.146 0.000 1.053 214 V CA -0.588 61.524 62.300 -0.313 0.000 0.996 214 V CB 0.858 32.392 31.823 -0.481 0.000 0.995 214 V HN 0.843 nan 8.190 nan 0.000 0.476 215 M N 3.701 123.253 119.600 -0.080 0.000 2.393 215 M HA 0.430 4.910 4.480 0.000 0.000 0.299 215 M C -1.113 175.206 176.300 0.032 0.000 1.103 215 M CA -0.528 54.734 55.300 -0.064 0.000 0.910 215 M CB 2.252 34.754 32.600 -0.164 0.000 1.659 215 M HN 0.815 nan 8.290 nan 0.000 0.445 216 H N 3.859 122.899 119.070 -0.051 0.000 2.725 216 H HA 0.467 5.022 4.556 -0.001 0.000 0.283 216 H C -2.673 172.657 175.328 0.003 0.000 1.110 216 H CA -1.725 54.319 56.048 -0.007 0.000 1.289 216 H CB 1.094 30.859 29.762 0.006 0.000 1.400 216 H HN 0.229 nan 8.280 nan 0.000 0.493 217 P HA -0.029 nan 4.420 nan 0.000 0.265 217 P C -0.264 176.746 177.300 -0.484 0.000 1.187 217 P CA 0.420 63.366 63.100 -0.257 0.000 0.766 217 P CB 1.278 32.898 31.700 -0.135 0.000 0.820 218 I N 3.302 123.745 120.570 -0.213 0.000 2.328 218 I HA 0.258 4.428 4.170 0.000 0.000 0.287 218 I C 0.573 176.697 176.117 0.013 0.000 1.012 218 I CA -0.329 60.922 61.300 -0.081 0.000 1.195 218 I CB 1.151 39.195 38.000 0.074 0.000 1.350 218 I HN 0.404 nan 8.210 nan 0.000 0.464 219 D N 3.459 123.816 120.400 -0.072 0.000 2.837 219 D HA 0.153 4.793 4.640 0.000 0.000 0.294 219 D C 0.862 176.740 176.300 -0.705 0.000 1.158 219 D CA -0.562 53.241 54.000 -0.330 0.000 1.073 219 D CB 0.287 40.761 40.800 -0.543 0.000 1.419 219 D HN 0.502 nan 8.370 nan 0.000 0.584 220 H N -1.403 117.147 119.070 -0.868 0.000 2.557 220 H HA -0.022 4.535 4.556 0.002 0.000 0.287 220 H C 0.477 175.588 175.328 -0.360 0.000 1.043 220 H CA 1.110 56.545 56.048 -1.021 0.000 1.226 220 H CB -0.432 28.914 29.762 -0.692 0.000 1.361 220 H HN 0.506 nan 8.280 nan 0.000 0.592 221 H N 0.185 119.158 119.070 -0.162 0.000 2.654 221 H HA 0.123 4.679 4.556 0.000 0.000 0.264 221 H C 0.793 176.164 175.328 0.071 0.000 0.954 221 H CA -0.069 55.981 56.048 0.004 0.000 1.199 221 H CB 0.731 30.512 29.762 0.032 0.000 1.446 221 H HN 0.095 nan 8.280 nan 0.000 0.516 222 S N 1.895 117.710 115.700 0.192 0.000 2.516 222 S HA 0.019 4.489 4.470 0.000 0.000 0.282 222 S C -1.688 173.064 174.600 0.254 0.000 1.286 222 S CA -1.415 56.973 58.200 0.313 0.000 1.066 222 S CB 0.714 64.135 63.200 0.368 0.000 0.884 222 S HN 0.095 nan 8.310 nan 0.000 0.491 223 P HA -0.003 nan 4.420 nan 0.000 0.231 223 P C 0.610 177.937 177.300 0.045 0.000 1.158 223 P CA 0.802 63.885 63.100 -0.029 0.000 0.763 223 P CB -0.224 31.259 31.700 -0.362 0.000 0.805 224 I N -6.836 113.842 120.570 0.181 0.000 3.877 224 I HA 0.269 4.439 4.170 0.000 0.000 0.332 224 I C -0.012 176.249 176.117 0.240 0.000 1.525 224 I CA -1.021 60.402 61.300 0.206 0.000 1.146 224 I CB -0.569 37.584 38.000 0.255 0.000 1.137 224 I HN -0.255 nan 8.210 nan 0.000 0.424 225 Y N 3.154 123.526 120.300 0.119 0.000 2.511 225 Y HA 0.390 4.941 4.550 0.000 0.000 0.332 225 Y C 1.486 177.444 175.900 0.096 0.000 1.177 225 Y CA 0.648 58.809 58.100 0.102 0.000 1.422 225 Y CB 0.619 39.135 38.460 0.093 0.000 1.271 225 Y HN 0.484 nan 8.280 nan 0.000 0.550 226 G N 4.405 112.832 108.800 -0.622 0.000 2.395 226 G HA2 -0.320 3.640 3.960 0.000 0.000 0.300 226 G HA3 -0.320 3.640 3.960 0.000 0.000 0.300 226 G C -0.307 174.504 174.900 -0.149 0.000 0.998 226 G CA 0.571 45.382 45.100 -0.481 0.000 1.046 226 G HN 0.756 nan 8.290 nan 0.000 0.513 227 E N 0.116 120.309 120.200 -0.012 0.000 2.187 227 E HA 0.653 5.003 4.350 0.000 0.000 0.268 227 E C 0.952 177.602 176.600 0.083 0.000 0.896 227 E CA -0.012 56.428 56.400 0.067 0.000 0.766 227 E CB 1.073 30.868 29.700 0.158 0.000 1.142 227 E HN 0.381 nan 8.360 nan 0.000 0.408 228 T N 0.582 115.101 114.554 -0.060 0.000 2.867 228 T HA 0.169 4.520 4.350 0.000 0.000 0.286 228 T C 0.926 175.461 174.700 -0.274 0.000 1.022 228 T CA -0.435 61.480 62.100 -0.307 0.000 0.933 228 T CB 0.584 69.270 68.868 -0.303 0.000 1.280 228 T HN 0.419 nan 8.240 nan 0.000 0.566 229 D N 0.429 120.483 120.400 -0.577 0.000 2.097 229 D HA -0.092 4.549 4.640 0.000 0.000 0.197 229 D C 2.591 178.844 176.300 -0.078 0.000 0.984 229 D CA 1.999 55.851 54.000 -0.247 0.000 0.826 229 D CB -0.736 39.809 40.800 -0.425 0.000 0.973 229 D HN 0.820 nan 8.370 nan 0.000 0.460 230 E N -0.036 120.083 120.200 -0.135 0.000 2.086 230 E HA -0.259 4.091 4.350 0.000 0.000 0.200 230 E C 2.084 178.665 176.600 -0.033 0.000 1.012 230 E CA 2.800 59.154 56.400 -0.076 0.000 0.812 230 E CB -1.919 27.728 29.700 -0.089 0.000 0.743 230 E HN 0.631 nan 8.360 nan 0.000 0.453 231 T N -0.846 113.692 114.554 -0.027 0.000 2.867 231 T HA 0.009 4.359 4.350 0.000 0.000 0.268 231 T C 2.179 176.903 174.700 0.039 0.000 1.057 231 T CA 1.246 63.348 62.100 0.005 0.000 1.136 231 T CB -0.244 68.628 68.868 0.008 0.000 0.874 231 T HN 0.349 nan 8.240 nan 0.000 0.466 232 L N 0.278 121.552 121.223 0.085 0.000 2.023 232 L HA 0.021 4.361 4.340 0.000 0.000 0.205 232 L C 3.317 180.223 176.870 0.060 0.000 1.073 232 L CA 1.288 56.201 54.840 0.121 0.000 0.745 232 L CB -0.411 41.801 42.059 0.255 0.000 0.900 232 L HN 0.176 nan 8.230 nan 0.000 0.435 233 R N -0.041 120.482 120.500 0.039 0.000 2.117 233 R HA -0.187 4.153 4.340 0.000 0.000 0.243 233 R C 1.970 178.260 176.300 -0.015 0.000 1.143 233 R CA 1.552 57.643 56.100 -0.015 0.000 0.968 233 R CB -0.559 29.729 30.300 -0.021 0.000 0.863 233 R HN 0.407 nan 8.270 nan 0.000 0.444 234 N N 0.341 119.042 118.700 0.003 0.000 2.223 234 N HA -0.093 4.648 4.740 0.000 0.000 0.185 234 N C 1.331 176.854 175.510 0.021 0.000 1.016 234 N CA 1.582 54.637 53.050 0.008 0.000 0.863 234 N CB -0.065 38.422 38.487 0.000 0.000 0.983 234 N HN 0.214 nan 8.380 nan 0.000 0.429 235 S N -0.578 115.134 115.700 0.021 0.000 2.605 235 S HA 0.016 4.486 4.470 0.000 0.000 0.217 235 S C 0.297 174.940 174.600 0.072 0.000 0.958 235 S CA -0.323 57.887 58.200 0.017 0.000 0.919 235 S CB -0.375 62.818 63.200 -0.012 0.000 0.780 235 S HN 0.345 nan 8.310 nan 0.000 0.507 236 H N 2.718 121.765 119.070 -0.038 0.000 2.527 236 H HA -0.168 4.390 4.556 0.002 0.000 0.321 236 H C -0.448 174.836 175.328 -0.075 0.000 1.092 236 H CA 0.742 56.766 56.048 -0.041 0.000 1.118 236 H CB -1.688 28.049 29.762 -0.042 0.000 1.536 236 H HN 0.698 nan 8.280 nan 0.000 0.407 237 S N 0.820 116.521 115.700 0.002 0.000 2.508 237 S HA 0.651 5.121 4.470 0.000 0.000 0.284 237 S C 0.187 174.678 174.600 -0.182 0.000 1.192 237 S CA -0.826 57.304 58.200 -0.117 0.000 1.070 237 S CB 2.731 65.825 63.200 -0.176 0.000 1.004 237 S HN 0.469 nan 8.310 nan 0.000 0.493 238 E N 0.787 120.805 120.200 -0.302 0.000 2.355 238 E HA 0.612 4.962 4.350 0.000 0.000 0.261 238 E C -1.515 174.755 176.600 -0.550 0.000 0.943 238 E CA -0.859 55.403 56.400 -0.230 0.000 0.806 238 E CB 1.224 30.870 29.700 -0.090 0.000 1.286 238 E HN 0.607 nan 8.360 nan 0.000 0.424 239 F N 1.139 121.094 119.950 0.009 0.000 2.507 239 F HA 0.340 4.872 4.527 0.008 0.000 0.328 239 F C -0.813 174.999 175.800 0.020 0.000 1.136 239 F CA -0.903 57.116 58.000 0.032 0.000 0.930 239 F CB 1.236 40.296 39.000 0.100 0.000 1.166 239 F HN 0.141 nan 8.300 nan 0.000 0.436 240 L N 4.749 126.033 121.223 0.102 0.000 2.296 240 L HA 0.758 5.098 4.340 0.000 0.000 0.286 240 L C -1.043 175.885 176.870 0.097 0.000 1.023 240 L CA -0.780 54.073 54.840 0.022 0.000 0.812 240 L CB 1.512 43.545 42.059 -0.044 0.000 1.223 240 L HN 0.369 nan 8.230 nan 0.000 0.421 241 V N 6.106 126.065 119.914 0.075 0.000 2.417 241 V HA 0.462 4.582 4.120 0.000 0.000 0.291 241 V C -0.598 175.605 176.094 0.181 0.000 1.024 241 V CA -0.673 61.733 62.300 0.176 0.000 0.861 241 V CB 1.574 33.573 31.823 0.294 0.000 0.985 241 V HN 0.629 nan 8.190 nan 0.000 0.436 242 L N 6.384 127.745 121.223 0.230 0.000 2.319 242 L HA 0.665 5.005 4.340 0.000 0.000 0.281 242 L C -1.063 176.005 176.870 0.330 0.000 1.005 242 L CA -0.245 54.743 54.840 0.247 0.000 0.828 242 L CB 1.136 43.282 42.059 0.145 0.000 1.227 242 L HN 0.552 nan 8.230 nan 0.000 0.415 243 F N 4.799 124.902 119.950 0.256 0.000 2.450 243 F HA 0.822 5.350 4.527 0.003 0.000 0.332 243 F C -0.208 175.733 175.800 0.234 0.000 1.093 243 F CA 0.204 58.317 58.000 0.188 0.000 1.003 243 F CB 1.743 40.818 39.000 0.124 0.000 1.151 243 F HN 0.748 nan 8.300 nan 0.000 0.474 244 T N 2.052 116.128 114.554 -0.796 0.000 2.894 244 T HA 0.886 5.236 4.350 0.000 0.000 0.309 244 T C -0.735 173.569 174.700 -0.661 0.000 1.208 244 T CA -0.322 61.508 62.100 -0.450 0.000 1.016 244 T CB 1.354 70.204 68.868 -0.029 0.000 1.192 244 T HN 1.347 nan 8.240 nan 0.000 0.491 245 G N 0.228 108.914 108.800 -0.190 0.000 2.451 245 G HA2 0.468 4.428 3.960 0.000 0.000 0.292 245 G HA3 0.468 4.428 3.960 0.000 0.000 0.292 245 G C -2.045 172.960 174.900 0.175 0.000 1.427 245 G CA -0.921 44.173 45.100 -0.009 0.000 0.792 245 G HN 1.177 nan 8.290 nan 0.000 0.498 246 H N 0.238 119.376 119.070 0.112 0.000 2.640 246 H HA 0.504 5.060 4.556 0.000 0.000 0.297 246 H C -0.321 175.110 175.328 0.172 0.000 1.073 246 H CA -0.522 55.611 56.048 0.142 0.000 1.305 246 H CB 0.500 30.320 29.762 0.098 0.000 1.404 246 H HN 0.446 nan 8.280 nan 0.000 0.459 247 H N 4.637 123.648 119.070 -0.099 0.000 2.742 247 H HA 0.031 4.587 4.556 0.000 0.000 0.302 247 H C 0.701 175.984 175.328 -0.075 0.000 1.069 247 H CA 0.330 56.386 56.048 0.013 0.000 1.446 247 H CB 0.720 30.578 29.762 0.160 0.000 1.462 247 H HN 0.918 nan 8.280 nan 0.000 0.499 248 E N 3.360 123.653 120.200 0.154 0.000 2.110 248 E HA -0.172 4.178 4.350 0.000 0.000 0.193 248 E C 1.998 178.634 176.600 0.060 0.000 0.988 248 E CA 1.102 57.581 56.400 0.132 0.000 0.804 248 E CB 0.235 29.971 29.700 0.061 0.000 0.745 248 E HN 0.765 nan 8.360 nan 0.000 0.458 249 A N 0.765 123.624 122.820 0.065 0.000 1.884 249 A HA -0.208 4.112 4.320 0.000 0.000 0.219 249 A C 1.790 179.070 177.584 -0.506 0.000 1.197 249 A CA 1.651 53.431 52.037 -0.428 0.000 0.637 249 A CB -0.804 17.552 19.000 -1.074 0.000 0.827 249 A HN 0.287 nan 8.150 nan 0.000 0.450 250 F N -1.694 118.219 119.950 -0.062 0.000 2.749 250 F HA 0.476 5.002 4.527 -0.001 0.000 0.300 250 F C 1.491 177.262 175.800 -0.050 0.000 1.103 250 F CA 0.428 58.372 58.000 -0.093 0.000 1.342 250 F CB 0.083 38.984 39.000 -0.165 0.000 1.098 250 F HN 0.328 nan 8.300 nan 0.000 0.586 251 A N 1.202 124.068 122.820 0.076 0.000 2.791 251 A HA -0.252 4.069 4.320 0.000 0.000 0.292 251 A C 0.213 177.804 177.584 0.012 0.000 1.487 251 A CA 1.305 53.412 52.037 0.116 0.000 0.760 251 A CB -2.075 17.029 19.000 0.173 0.000 1.031 251 A HN 0.594 nan 8.150 nan 0.000 0.503 252 Q N -0.587 119.028 119.800 -0.307 0.000 2.522 252 Q HA 0.364 4.705 4.340 0.000 0.000 0.285 252 Q C -0.887 174.973 176.000 -0.233 0.000 0.982 252 Q CA -0.842 54.873 55.803 -0.146 0.000 0.805 252 Q CB 0.927 29.671 28.738 0.011 0.000 1.457 252 Q HN 0.618 nan 8.270 nan 0.000 0.394 253 N N 0.533 119.213 118.700 -0.034 0.000 2.525 253 N HA 0.369 5.109 4.740 0.000 0.000 0.271 253 N C -0.595 174.931 175.510 0.026 0.000 1.194 253 N CA 0.278 53.354 53.050 0.043 0.000 0.964 253 N CB 1.311 39.872 38.487 0.123 0.000 1.126 253 N HN 0.391 nan 8.380 nan 0.000 0.452 254 V N -0.800 119.169 119.914 0.092 0.000 3.102 254 V HA 0.675 4.795 4.120 0.000 0.000 0.312 254 V C -0.531 175.647 176.094 0.140 0.000 1.135 254 V CA -0.840 61.492 62.300 0.054 0.000 1.022 254 V CB 2.253 34.221 31.823 0.242 0.000 1.056 254 V HN 0.897 nan 8.190 nan 0.000 0.436 255 H N 0.593 119.804 119.070 0.235 0.000 2.948 255 H HA 0.924 5.480 4.556 -0.000 0.000 0.315 255 H C -0.973 174.563 175.328 0.347 0.000 1.360 255 H CA -0.678 55.556 56.048 0.311 0.000 1.125 255 H CB 1.784 31.656 29.762 0.182 0.000 1.844 255 H HN 1.414 nan 8.280 nan 0.000 0.529 256 A N 1.398 124.628 122.820 0.684 0.000 2.566 256 A HA 0.606 4.926 4.320 0.000 0.000 0.297 256 A C -1.044 176.859 177.584 0.531 0.000 1.059 256 A CA -0.973 51.411 52.037 0.579 0.000 0.691 256 A CB 2.023 21.389 19.000 0.609 0.000 1.282 256 A HN 0.863 nan 8.150 nan 0.000 0.401 257 R N 0.944 121.598 120.500 0.257 0.000 2.837 257 R HA 0.906 5.246 4.340 0.000 0.000 0.271 257 R C -0.950 175.129 176.300 -0.369 0.000 0.993 257 R CA -0.845 55.265 56.100 0.017 0.000 0.931 257 R CB 1.656 31.961 30.300 0.008 0.000 1.206 257 R HN 0.818 nan 8.270 nan 0.000 0.474 258 H N -0.443 118.231 119.070 -0.658 0.000 3.037 258 H HA 0.723 5.279 4.556 -0.000 0.000 0.355 258 H C -1.907 173.091 175.328 -0.550 0.000 1.263 258 H CA -0.187 55.353 56.048 -0.846 0.000 1.129 258 H CB 2.458 31.246 29.762 -1.624 0.000 1.861 258 H HN 0.956 nan 8.280 nan 0.000 0.546 259 A N 2.503 124.705 122.820 -1.030 0.000 2.475 259 A HA 0.651 4.971 4.320 0.000 0.000 0.301 259 A C -1.951 175.187 177.584 -0.743 0.000 1.059 259 A CA -0.515 51.146 52.037 -0.626 0.000 0.710 259 A CB 1.029 19.814 19.000 -0.357 0.000 1.288 259 A HN 0.554 nan 8.150 nan 0.000 0.408 260 Y N 0.703 120.975 120.300 -0.047 0.000 2.499 260 Y HA 0.556 5.110 4.550 0.006 0.000 0.347 260 Y C 0.863 176.818 175.900 0.092 0.000 0.987 260 Y CA -0.485 57.637 58.100 0.037 0.000 1.044 260 Y CB 2.531 41.055 38.460 0.107 0.000 1.245 260 Y HN 0.798 nan 8.280 nan 0.000 0.461 261 S N -0.583 115.253 115.700 0.228 0.000 2.687 261 S HA 0.205 4.675 4.470 0.000 0.000 0.283 261 S C 1.108 175.826 174.600 0.197 0.000 1.170 261 S CA -0.601 57.691 58.200 0.153 0.000 1.008 261 S CB 0.866 64.101 63.200 0.057 0.000 1.026 261 S HN 0.968 nan 8.310 nan 0.000 0.541 262 C N 0.189 119.586 119.300 0.162 0.000 2.396 262 C HA -0.150 4.310 4.460 0.000 0.000 0.277 262 C C 1.994 177.075 174.990 0.152 0.000 1.231 262 C CA 1.119 60.257 59.018 0.200 0.000 1.775 262 C CB -1.642 26.176 27.740 0.130 0.000 2.036 262 C HN 0.952 nan 8.230 nan 0.000 0.484 263 D N 1.165 121.624 120.400 0.097 0.000 2.349 263 D HA -0.086 4.555 4.640 0.000 0.000 0.224 263 D C 1.208 177.544 176.300 0.060 0.000 1.029 263 D CA 0.589 54.637 54.000 0.080 0.000 0.879 263 D CB -0.586 40.242 40.800 0.047 0.000 0.906 263 D HN 0.733 nan 8.370 nan 0.000 0.528 264 E N 0.636 120.870 120.200 0.057 0.000 2.476 264 E HA 0.196 4.546 4.350 0.000 0.000 0.196 264 E C 0.482 177.012 176.600 -0.118 0.000 1.029 264 E CA -0.195 56.219 56.400 0.024 0.000 0.896 264 E CB 0.778 30.565 29.700 0.145 0.000 1.012 264 E HN 0.404 nan 8.360 nan 0.000 0.475 265 I N 2.269 122.752 120.570 -0.144 0.000 2.301 265 I HA 0.191 4.361 4.170 0.000 0.000 0.292 265 I C 0.173 176.120 176.117 -0.284 0.000 1.046 265 I CA -0.447 60.642 61.300 -0.352 0.000 1.282 265 I CB 0.820 38.521 38.000 -0.498 0.000 1.409 265 I HN -0.102 nan 8.210 nan 0.000 0.484 266 I N 6.380 126.754 120.570 -0.326 0.000 2.269 266 I HA 0.105 4.275 4.170 0.000 0.000 0.293 266 I C -0.535 175.442 176.117 -0.233 0.000 1.106 266 I CA -0.361 60.818 61.300 -0.202 0.000 1.248 266 I CB 0.140 37.999 38.000 -0.235 0.000 1.444 266 I HN 0.489 nan 8.210 nan 0.000 0.497 267 W N 5.665 126.867 121.300 -0.164 0.000 2.251 267 W HA 0.363 5.019 4.660 -0.007 0.000 0.327 267 W C 1.498 177.913 176.519 -0.174 0.000 1.361 267 W CA 0.881 58.132 57.345 -0.156 0.000 1.234 267 W CB 0.286 29.680 29.460 -0.110 0.000 1.212 267 W HN 0.767 nan 8.180 nan 0.000 0.557 268 G N 1.668 110.455 108.800 -0.022 0.000 2.234 268 G HA2 -0.246 3.715 3.960 0.000 0.000 0.260 268 G HA3 -0.246 3.715 3.960 0.000 0.000 0.260 268 G C 0.682 175.363 174.900 -0.365 0.000 0.987 268 G CA -0.182 44.840 45.100 -0.131 0.000 0.625 268 G HN 1.014 nan 8.290 nan 0.000 0.532 269 G N -0.638 107.949 108.800 -0.355 0.000 2.594 269 G HA2 0.507 4.467 3.960 0.000 0.000 0.243 269 G HA3 0.507 4.467 3.960 0.000 0.000 0.243 269 G C -0.532 173.979 174.900 -0.648 0.000 1.229 269 G CA 0.137 44.990 45.100 -0.412 0.000 0.843 269 G HN 0.686 nan 8.290 nan 0.000 0.578 270 H N -0.882 118.071 119.070 -0.195 0.000 2.782 270 H HA 0.284 4.825 4.556 -0.026 0.000 0.347 270 H C -0.776 174.448 175.328 -0.174 0.000 1.038 270 H CA -0.623 55.340 56.048 -0.142 0.000 1.255 270 H CB 1.499 31.244 29.762 -0.027 0.000 1.623 270 H HN 0.400 nan 8.280 nan 0.000 0.525 271 F N 2.138 122.113 119.950 0.042 0.000 2.578 271 F HA 0.013 4.555 4.527 0.024 0.000 0.376 271 F C 0.795 176.606 175.800 0.019 0.000 1.085 271 F CA -0.039 57.946 58.000 -0.025 0.000 1.260 271 F CB 0.333 39.281 39.000 -0.087 0.000 1.095 271 F HN 0.238 nan 8.300 nan 0.000 0.573 272 V N 2.648 122.673 119.914 0.184 0.000 3.432 272 V HA -0.095 4.025 4.120 0.000 0.000 0.304 272 V C 0.130 176.298 176.094 0.123 0.000 1.107 272 V CA -0.001 62.373 62.300 0.122 0.000 1.153 272 V CB 0.934 32.806 31.823 0.081 0.000 1.072 272 V HN 0.604 nan 8.190 nan 0.000 0.485 273 D N 0.035 120.493 120.400 0.097 0.000 2.175 273 D HA 0.374 5.014 4.640 0.000 0.000 0.248 273 D C 0.311 176.622 176.300 0.018 0.000 1.047 273 D CA -0.264 53.797 54.000 0.101 0.000 0.883 273 D CB 1.843 42.727 40.800 0.140 0.000 1.180 273 D HN 0.262 nan 8.370 nan 0.000 0.438 274 V N 0.435 120.283 119.914 -0.110 0.000 3.319 274 V HA 0.456 4.576 4.120 0.000 0.000 0.317 274 V C 0.066 175.925 176.094 -0.391 0.000 1.411 274 V CA -0.413 61.736 62.300 -0.251 0.000 1.112 274 V CB -1.114 30.504 31.823 -0.341 0.000 1.031 274 V HN 0.238 nan 8.190 nan 0.000 0.448 275 F N 0.875 120.850 119.950 0.043 0.000 2.427 275 F HA 0.752 5.281 4.527 0.002 0.000 0.346 275 F C 0.673 176.487 175.800 0.024 0.000 1.120 275 F CA -0.278 57.740 58.000 0.029 0.000 1.033 275 F CB 2.034 41.053 39.000 0.030 0.000 1.126 275 F HN -0.085 nan 8.300 nan 0.000 0.462 276 T N 0.878 115.549 114.554 0.195 0.000 2.916 276 T HA 0.505 4.856 4.350 0.000 0.000 0.292 276 T C -0.720 174.035 174.700 0.092 0.000 1.064 276 T CA -0.841 61.324 62.100 0.108 0.000 1.011 276 T CB 1.877 70.781 68.868 0.062 0.000 1.152 276 T HN 0.377 nan 8.240 nan 0.000 0.510 277 T N 2.277 116.867 114.554 0.061 0.000 2.786 277 T HA 0.537 4.888 4.350 0.000 0.000 0.283 277 T C 0.328 175.046 174.700 0.032 0.000 0.992 277 T CA -0.640 61.486 62.100 0.043 0.000 0.954 277 T CB 0.460 69.348 68.868 0.033 0.000 0.934 277 T HN 0.308 nan 8.240 nan 0.000 0.440 278 L N 4.624 125.863 121.223 0.027 0.000 2.474 278 L HA 0.197 4.538 4.340 0.000 0.000 0.259 278 L C -0.504 176.375 176.870 0.015 0.000 1.232 278 L CA -1.744 53.107 54.840 0.019 0.000 0.821 278 L CB 0.298 42.366 42.059 0.015 0.000 1.108 278 L HN 0.421 nan 8.230 nan 0.000 0.495 279 P HA -0.207 nan 4.420 nan 0.000 0.216 279 P C 0.852 178.156 177.300 0.007 0.000 1.150 279 P CA 1.304 64.409 63.100 0.009 0.000 0.837 279 P CB 0.105 31.809 31.700 0.007 0.000 0.786 280 D N -0.170 120.234 120.400 0.007 0.000 2.265 280 D HA -0.087 4.553 4.640 0.000 0.000 0.208 280 D C 1.499 177.802 176.300 0.005 0.000 0.977 280 D CA 1.646 55.649 54.000 0.005 0.000 0.871 280 D CB -0.805 39.997 40.800 0.004 0.000 0.925 280 D HN 0.273 nan 8.370 nan 0.000 0.485 281 G N 0.241 109.046 108.800 0.008 0.000 2.141 281 G HA2 -0.295 3.666 3.960 0.000 0.000 0.242 281 G HA3 -0.295 3.666 3.960 0.000 0.000 0.242 281 G C 0.037 174.941 174.900 0.007 0.000 0.982 281 G CA 0.182 45.286 45.100 0.007 0.000 0.662 281 G HN 0.589 nan 8.290 nan 0.000 0.527 282 R N -0.033 120.472 120.500 0.009 0.000 2.312 282 R HA 0.693 5.034 4.340 0.000 0.000 0.311 282 R C 0.557 176.869 176.300 0.021 0.000 1.004 282 R CA -0.785 55.321 56.100 0.010 0.000 0.902 282 R CB 1.391 31.695 30.300 0.007 0.000 1.073 282 R HN 0.367 nan 8.270 nan 0.000 0.457 283 R N 2.034 122.548 120.500 0.025 0.000 2.827 283 R HA 0.395 4.735 4.340 0.000 0.000 0.269 283 R C -0.969 175.371 176.300 0.067 0.000 1.048 283 R CA 0.316 56.447 56.100 0.050 0.000 1.173 283 R CB 0.654 30.980 30.300 0.043 0.000 1.070 283 R HN 0.826 nan 8.270 nan 0.000 0.498 284 A N 2.451 125.335 122.820 0.107 0.000 2.594 284 A HA 0.569 4.889 4.320 0.000 0.000 0.291 284 A C -1.946 175.700 177.584 0.104 0.000 1.105 284 A CA -0.825 51.262 52.037 0.084 0.000 0.694 284 A CB 1.734 20.760 19.000 0.043 0.000 1.291 284 A HN 0.586 nan 8.150 nan 0.000 0.410 285 L N 0.832 122.067 121.223 0.020 0.000 2.349 285 L HA 0.699 5.039 4.340 0.000 0.000 0.278 285 L C -1.329 175.475 176.870 -0.109 0.000 0.996 285 L CA -0.082 54.698 54.840 -0.099 0.000 0.825 285 L CB 1.761 43.755 42.059 -0.109 0.000 1.243 285 L HN 0.625 nan 8.230 nan 0.000 0.412 286 D N 4.739 125.055 120.400 -0.139 0.000 2.460 286 D HA 0.212 4.853 4.640 0.000 0.000 0.268 286 D C 0.769 177.014 176.300 -0.092 0.000 1.153 286 D CA -0.094 53.855 54.000 -0.085 0.000 0.929 286 D CB 0.522 41.291 40.800 -0.052 0.000 1.015 286 D HN 0.645 nan 8.370 nan 0.000 0.502 287 L N 1.664 122.828 121.223 -0.099 0.000 2.749 287 L HA 0.077 4.418 4.340 0.000 0.000 0.245 287 L C 2.070 178.939 176.870 -0.001 0.000 1.156 287 L CA 0.369 55.153 54.840 -0.093 0.000 0.890 287 L CB 0.061 42.022 42.059 -0.163 0.000 1.036 287 L HN 0.362 nan 8.230 nan 0.000 0.441 288 G N -0.060 108.749 108.800 0.014 0.000 2.464 288 G HA2 -0.153 3.808 3.960 0.000 0.000 0.217 288 G HA3 -0.153 3.808 3.960 0.000 0.000 0.217 288 G C 1.592 176.544 174.900 0.086 0.000 1.138 288 G CA -0.017 45.117 45.100 0.057 0.000 0.793 288 G HN 0.352 nan 8.290 nan 0.000 0.539 289 K N -0.239 120.196 120.400 0.058 0.000 2.432 289 K HA 0.107 4.428 4.320 0.000 0.000 0.196 289 K C 1.848 178.496 176.600 0.081 0.000 1.038 289 K CA -0.007 56.317 56.287 0.061 0.000 0.986 289 K CB -0.169 32.346 32.500 0.025 0.000 0.782 289 K HN 0.257 nan 8.250 nan 0.000 0.485 290 F N 1.971 121.863 119.950 -0.098 0.000 2.147 290 F HA -0.274 4.264 4.527 0.017 0.000 0.301 290 F C 1.829 177.522 175.800 -0.177 0.000 1.084 290 F CA 1.727 59.602 58.000 -0.208 0.000 1.268 290 F CB -0.002 38.793 39.000 -0.342 0.000 1.009 290 F HN 0.191 nan 8.300 nan 0.000 0.486 291 H N -0.389 118.714 119.070 0.055 0.000 2.539 291 H HA 0.217 4.766 4.556 -0.011 0.000 0.269 291 H C 0.029 175.390 175.328 0.055 0.000 0.980 291 H CA 0.049 56.113 56.048 0.026 0.000 1.152 291 H CB -0.229 29.595 29.762 0.103 0.000 1.407 291 H HN 0.350 nan 8.280 nan 0.000 0.564 292 E N 1.433 121.718 120.200 0.142 0.000 2.194 292 E HA 0.269 4.619 4.350 0.000 0.000 0.284 292 E C -0.243 176.392 176.600 0.058 0.000 1.035 292 E CA -0.219 56.237 56.400 0.094 0.000 0.836 292 E CB 1.272 31.018 29.700 0.076 0.000 1.070 292 E HN 0.211 nan 8.360 nan 0.000 0.401 293 I N 3.105 123.657 120.570 -0.029 0.000 2.382 293 I HA 0.308 4.478 4.170 0.000 0.000 0.286 293 I C 0.321 176.389 176.117 -0.081 0.000 1.002 293 I CA -0.824 60.386 61.300 -0.150 0.000 1.135 293 I CB 1.501 39.300 38.000 -0.335 0.000 1.288 293 I HN 0.497 nan 8.210 nan 0.000 0.448 294 A N 5.862 128.665 122.820 -0.028 0.000 2.466 294 A HA 0.416 4.736 4.320 0.000 0.000 0.238 294 A C -0.165 177.422 177.584 0.004 0.000 1.074 294 A CA 0.402 52.450 52.037 0.019 0.000 0.774 294 A CB 0.910 19.954 19.000 0.073 0.000 1.015 294 A HN 0.813 nan 8.150 nan 0.000 0.498 295 Q N 0.000 119.812 119.800 0.020 0.000 2.315 295 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 295 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 295 Q CB 0.000 28.723 28.738 -0.026 0.000 1.108 295 Q HN 0.000 nan 8.270 nan 0.000 0.481