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 3gf7_1_A DATA FIRST_RESID 3 DATA SEQUENCE MYSMPGYFQN MPTIGKELVN PNPENEQEIK AVESDIHESI KKALDAGITS DATA SEQUENCE EEKLNERGQL SAMQRINALI DPGTWCPLNS LFNPENNKFG TTNIVNGLGR DATA SEQUENCE VDGKWVYIVA SDNKKMAGAW VPGQAENLIR CSDAAKMMHL PLIYLLNCSG DATA SEQUENCE VEFPNQDKVY PNRRGGGTPF FRNSELNQLG IPVIVGIYGT NPAGGGYHSI DATA SEQUENCE SPTILIAHQD ANMAVGXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXKV DATA SEQUENCE PAPGSVPIHY DETGFFREVY QNDLGVIDGI KKYISYLPAY NLEFFRVDTP DATA SEQUENCE KAPQLPAEDL YSIIPMNQKR PYDIYEVIAR LFDNSEFSEY KKGYGPEMVT DATA SEQUENCE GLAKVNGLLV GVIANVQGLL MNYPEYKQNS VGIGGKLYRQ GLIKMNEFVT DATA SEQUENCE LCARDRIPLI WLQDTTGIDV GDEAEKAELL GLGQSLIYSI ENSKLPSLEI DATA SEQUENCE TIRKASAAAH YVLGGPQGNN TNVFSIGTGA CEYYVMPGET AANAMYSRKL DATA SEQUENCE XXXXXXXXXX QPIIGKMNDM IQMYTDKSRP KYCTEKGMVD EIVDMTEVRP DATA SEQUENCE YIQAFTEAAY QNPQSICPMH QMLTPRSTRE FETFG 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 175.890 176.300 -0.684 0.000 1.140 3 M CA 0.000 55.041 55.300 -0.431 0.000 0.988 3 M CB 0.000 32.313 32.600 -0.478 0.000 1.302 4 Y N -0.713 119.594 120.300 0.012 0.000 2.553 4 Y HA 0.566 5.111 4.550 -0.008 0.000 0.347 4 Y C 0.465 176.403 175.900 0.064 0.000 1.019 4 Y CA -1.060 57.055 58.100 0.025 0.000 1.032 4 Y CB 1.770 40.258 38.460 0.047 0.000 1.284 4 Y HN -0.086 nan 8.280 nan 0.000 0.466 5 S N 2.255 118.118 115.700 0.272 0.000 2.565 5 S HA 0.227 4.693 4.470 -0.007 0.000 0.276 5 S C -0.032 174.781 174.600 0.355 0.000 1.326 5 S CA -0.488 57.866 58.200 0.256 0.000 1.045 5 S CB 0.021 63.385 63.200 0.273 0.000 0.918 5 S HN 0.716 nan 8.310 nan 0.000 0.505 6 M N 1.510 121.257 119.600 0.245 0.000 2.460 6 M HA -0.154 4.321 4.480 -0.007 0.000 0.182 6 M C -2.136 174.260 176.300 0.161 0.000 0.903 6 M CA -0.203 55.209 55.300 0.188 0.000 0.555 6 M CB -1.446 31.239 32.600 0.140 0.000 1.106 6 M HN 0.413 nan 8.290 nan 0.000 0.867 7 P HA -0.146 nan 4.420 nan 0.000 0.217 7 P C 1.588 178.911 177.300 0.039 0.000 1.148 7 P CA 1.948 65.127 63.100 0.132 0.000 0.828 7 P CB 0.016 31.783 31.700 0.110 0.000 0.783 8 G N -2.194 106.589 108.800 -0.029 0.000 2.462 8 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.220 8 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.220 8 G C 1.125 175.862 174.900 -0.271 0.000 1.121 8 G CA 0.691 45.700 45.100 -0.151 0.000 0.758 8 G HN 0.292 nan 8.290 nan 0.000 0.559 9 Y N -1.760 118.372 120.300 -0.280 0.000 2.500 9 Y HA 0.340 4.887 4.550 -0.005 0.000 0.284 9 Y C 1.903 177.580 175.900 -0.371 0.000 1.118 9 Y CA 0.263 58.083 58.100 -0.466 0.000 1.241 9 Y CB 0.371 38.260 38.460 -0.952 0.000 1.171 9 Y HN 0.185 nan 8.280 nan 0.000 0.540 10 F N -0.846 119.205 119.950 0.168 0.000 2.720 10 F HA 0.224 4.747 4.527 -0.007 0.000 0.301 10 F C 0.429 176.249 175.800 0.034 0.000 1.103 10 F CA -0.147 57.901 58.000 0.081 0.000 1.291 10 F CB 0.491 39.524 39.000 0.055 0.000 1.086 10 F HN -0.178 nan 8.300 nan 0.000 0.592 11 Q N -0.056 119.848 119.800 0.173 0.000 2.348 11 Q HA 0.304 4.640 4.340 -0.007 0.000 0.271 11 Q C -0.437 175.604 176.000 0.067 0.000 1.067 11 Q CA -0.876 54.991 55.803 0.106 0.000 0.839 11 Q CB 1.624 30.422 28.738 0.100 0.000 1.354 11 Q HN 0.169 nan 8.270 nan 0.000 0.447 12 N N 0.330 119.065 118.700 0.058 0.000 2.727 12 N HA -0.215 4.521 4.740 -0.007 0.000 0.249 12 N C -0.854 174.679 175.510 0.039 0.000 1.048 12 N CA 0.369 53.445 53.050 0.043 0.000 0.714 12 N CB -1.188 37.316 38.487 0.028 0.000 0.959 12 N HN 0.479 nan 8.380 nan 0.000 0.544 13 M N 0.216 119.851 119.600 0.058 0.000 2.232 13 M HA 0.154 4.630 4.480 -0.007 0.000 0.321 13 M C -1.668 174.667 176.300 0.057 0.000 1.101 13 M CA -1.082 54.252 55.300 0.057 0.000 1.181 13 M CB 0.093 32.740 32.600 0.078 0.000 1.432 13 M HN -0.129 nan 8.290 nan 0.000 0.457 14 P HA -0.030 nan 4.420 nan 0.000 0.261 14 P C -0.742 176.612 177.300 0.090 0.000 1.173 14 P CA 0.220 63.353 63.100 0.055 0.000 0.760 14 P CB 0.039 31.770 31.700 0.051 0.000 0.783 15 T N 1.543 116.138 114.554 0.069 0.000 2.922 15 T HA 0.719 5.065 4.350 -0.007 0.000 0.285 15 T C 0.369 175.106 174.700 0.062 0.000 1.005 15 T CA -0.686 61.462 62.100 0.080 0.000 1.061 15 T CB 0.517 69.422 68.868 0.061 0.000 1.007 15 T HN 0.354 nan 8.240 nan 0.000 0.502 16 I N -2.348 118.269 120.570 0.078 0.000 3.174 16 I HA 0.878 5.044 4.170 -0.007 0.000 0.313 16 I C 0.172 176.322 176.117 0.054 0.000 1.155 16 I CA -1.145 60.180 61.300 0.041 0.000 0.977 16 I CB 1.717 39.757 38.000 0.066 0.000 1.248 16 I HN 1.190 nan 8.210 nan 0.000 0.453 17 G N 1.862 110.687 108.800 0.042 0.000 2.692 17 G HA2 -0.050 3.906 3.960 -0.007 0.000 0.686 17 G HA3 -0.050 3.906 3.960 -0.007 0.000 0.686 17 G C -1.344 173.579 174.900 0.038 0.000 1.243 17 G CA -0.833 44.301 45.100 0.057 0.000 0.782 17 G HN 0.886 nan 8.290 nan 0.000 0.625 18 K N 0.158 120.583 120.400 0.041 0.000 2.267 18 K HA 0.497 4.813 4.320 -0.007 0.000 0.246 18 K C 0.280 176.902 176.600 0.035 0.000 0.954 18 K CA -0.855 55.452 56.287 0.032 0.000 0.824 18 K CB 2.290 34.807 32.500 0.029 0.000 1.167 18 K HN 0.708 nan 8.250 nan 0.000 0.431 19 E N 1.697 121.915 120.200 0.031 0.000 2.452 19 E HA -0.077 4.268 4.350 -0.007 0.000 0.261 19 E C -0.790 175.829 176.600 0.031 0.000 0.987 19 E CA -0.294 56.125 56.400 0.031 0.000 0.926 19 E CB 0.446 30.162 29.700 0.026 0.000 0.934 19 E HN 0.263 nan 8.360 nan 0.000 0.452 20 L N 6.834 128.078 121.223 0.034 0.000 2.515 20 L HA -0.002 4.334 4.340 -0.007 0.000 0.281 20 L C 0.725 177.613 176.870 0.030 0.000 1.131 20 L CA 0.221 55.081 54.840 0.034 0.000 0.905 20 L CB 0.738 42.820 42.059 0.037 0.000 1.246 20 L HN 0.602 nan 8.230 nan 0.000 0.463 21 V N 0.955 120.886 119.914 0.028 0.000 2.535 21 V HA 0.190 4.306 4.120 -0.007 0.000 0.246 21 V C 1.091 177.199 176.094 0.024 0.000 1.045 21 V CA 1.141 63.456 62.300 0.024 0.000 1.058 21 V CB -1.683 30.153 31.823 0.022 0.000 0.689 21 V HN 0.806 nan 8.190 nan 0.000 0.461 22 N N 1.594 120.309 118.700 0.026 0.000 2.776 22 N HA 0.671 5.407 4.740 -0.007 0.000 0.245 22 N C -2.664 172.862 175.510 0.028 0.000 1.121 22 N CA -1.235 51.830 53.050 0.025 0.000 0.852 22 N CB 0.322 nan 38.487 nan 0.000 1.142 22 N HN 0.487 nan 8.380 nan 0.000 0.514 23 P HA 0.279 nan 4.420 nan 0.000 0.272 23 P C -0.773 176.543 177.300 0.027 0.000 1.223 23 P CA -0.326 62.792 63.100 0.030 0.000 0.784 23 P CB 0.768 32.484 31.700 0.027 0.000 0.923 24 N N 2.273 120.992 118.700 0.032 0.000 2.682 24 N HA 0.242 4.978 4.740 -0.007 0.000 0.252 24 N C -2.144 173.381 175.510 0.025 0.000 1.081 24 N CA -2.315 50.751 53.050 0.028 0.000 0.844 24 N CB 0.813 39.319 38.487 0.030 0.000 1.167 24 N HN 0.049 nan 8.380 nan 0.000 0.523 25 P HA -0.083 nan 4.420 nan 0.000 0.218 25 P C 1.021 178.321 177.300 -0.000 0.000 1.149 25 P CA 0.878 63.978 63.100 0.001 0.000 0.817 25 P CB 0.624 32.322 31.700 -0.003 0.000 0.785 26 E N -0.380 119.824 120.200 0.007 0.000 2.072 26 E HA -0.200 4.146 4.350 -0.007 0.000 0.191 26 E C 2.080 178.690 176.600 0.016 0.000 0.985 26 E CA 0.761 57.166 56.400 0.009 0.000 0.801 26 E CB -0.430 29.277 29.700 0.011 0.000 0.750 26 E HN 0.111 nan 8.360 nan 0.000 0.452 27 N N 0.681 119.396 118.700 0.025 0.000 2.084 27 N HA -0.243 4.493 4.740 -0.007 0.000 0.190 27 N C 1.945 177.489 175.510 0.057 0.000 1.030 27 N CA 1.450 54.522 53.050 0.037 0.000 0.849 27 N CB -0.080 38.428 38.487 0.036 0.000 1.012 27 N HN 0.267 nan 8.380 nan 0.000 0.423 28 E N 0.716 120.950 120.200 0.056 0.000 2.085 28 E HA -0.257 4.089 4.350 -0.007 0.000 0.194 28 E C 2.073 178.657 176.600 -0.027 0.000 0.994 28 E CA 1.195 57.622 56.400 0.046 0.000 0.801 28 E CB -0.110 29.579 29.700 -0.019 0.000 0.743 28 E HN 0.412 nan 8.360 nan 0.000 0.453 29 Q N 0.197 119.983 119.800 -0.024 0.000 2.084 29 Q HA -0.227 4.109 4.340 -0.007 0.000 0.202 29 Q C 1.897 177.897 176.000 -0.000 0.000 0.978 29 Q CA 1.863 57.650 55.803 -0.027 0.000 0.844 29 Q CB 0.069 28.798 28.738 -0.016 0.000 0.898 29 Q HN 0.375 nan 8.270 nan 0.000 0.426 30 E N 0.038 120.251 120.200 0.021 0.000 2.072 30 E HA -0.158 4.188 4.350 -0.007 0.000 0.191 30 E C 2.048 178.679 176.600 0.052 0.000 0.985 30 E CA 1.178 57.597 56.400 0.033 0.000 0.801 30 E CB -0.049 29.671 29.700 0.032 0.000 0.750 30 E HN 0.439 nan 8.360 nan 0.000 0.452 31 I N 1.299 121.920 120.570 0.085 0.000 2.179 31 I HA -0.276 3.890 4.170 -0.007 0.000 0.242 31 I C 2.269 178.471 176.117 0.143 0.000 1.088 31 I CA 1.217 62.598 61.300 0.135 0.000 1.357 31 I CB -0.211 37.939 38.000 0.249 0.000 1.051 31 I HN -0.012 nan 8.210 nan 0.000 0.409 32 K N 0.834 121.294 120.400 0.099 0.000 2.280 32 K HA -0.089 4.227 4.320 -0.007 0.000 0.202 32 K C 2.139 178.769 176.600 0.051 0.000 1.047 32 K CA 1.262 57.578 56.287 0.048 0.000 0.942 32 K CB -0.141 32.291 32.500 -0.112 0.000 0.739 32 K HN 0.335 nan 8.250 nan 0.000 0.457 33 A N 0.889 123.732 122.820 0.039 0.000 1.970 33 A HA -0.052 4.264 4.320 -0.007 0.000 0.216 33 A C 2.298 179.910 177.584 0.046 0.000 1.170 33 A CA 0.791 52.850 52.037 0.037 0.000 0.645 33 A CB -0.288 18.728 19.000 0.026 0.000 0.816 33 A HN 0.030 nan 8.150 nan 0.000 0.447 34 V N 0.341 120.284 119.914 0.049 0.000 2.295 34 V HA -0.275 3.841 4.120 -0.007 0.000 0.246 34 V C 2.398 178.514 176.094 0.036 0.000 1.049 34 V CA 2.305 64.629 62.300 0.041 0.000 1.024 34 V CB -0.892 30.955 31.823 0.039 0.000 0.648 34 V HN 0.630 nan 8.190 nan 0.000 0.447 35 E N 0.206 120.444 120.200 0.063 0.000 2.058 35 E HA -0.194 4.152 4.350 -0.007 0.000 0.194 35 E C 2.434 179.116 176.600 0.136 0.000 0.997 35 E CA 1.669 58.114 56.400 0.074 0.000 0.801 35 E CB -0.271 29.531 29.700 0.170 0.000 0.746 35 E HN 0.506 nan 8.360 nan 0.000 0.450 36 S N 0.964 116.753 115.700 0.149 0.000 2.359 36 S HA -0.224 4.242 4.470 -0.007 0.000 0.224 36 S C 1.735 176.403 174.600 0.113 0.000 1.035 36 S CA 1.620 59.910 58.200 0.150 0.000 1.018 36 S CB -0.361 62.888 63.200 0.082 0.000 0.876 36 S HN 0.291 nan 8.310 nan 0.000 0.448 37 D N 1.089 121.529 120.400 0.067 0.000 2.104 37 D HA -0.116 4.520 4.640 -0.007 0.000 0.194 37 D C 1.813 178.132 176.300 0.032 0.000 0.994 37 D CA 0.994 55.022 54.000 0.047 0.000 0.830 37 D CB -0.180 40.641 40.800 0.036 0.000 0.959 37 D HN 0.172 nan 8.370 nan 0.000 0.452 38 I N 0.734 121.298 120.570 -0.009 0.000 2.099 38 I HA -0.265 3.901 4.170 -0.007 0.000 0.239 38 I C 2.309 178.386 176.117 -0.067 0.000 1.066 38 I CA 1.504 62.759 61.300 -0.076 0.000 1.324 38 I CB -1.491 36.403 38.000 -0.175 0.000 1.037 38 I HN 0.332 nan 8.210 nan 0.000 0.401 39 H N 0.928 120.017 119.070 0.033 0.000 2.352 39 H HA -0.168 4.384 4.556 -0.007 0.000 0.299 39 H C 2.223 177.571 175.328 0.034 0.000 1.097 39 H CA 1.686 57.757 56.048 0.037 0.000 1.311 39 H CB -0.172 29.612 29.762 0.038 0.000 1.377 39 H HN 0.477 nan 8.280 nan 0.000 0.504 40 E N 0.308 120.598 120.200 0.149 0.000 2.051 40 E HA -0.113 4.233 4.350 -0.007 0.000 0.192 40 E C 2.493 179.134 176.600 0.068 0.000 0.991 40 E CA 1.346 57.800 56.400 0.090 0.000 0.799 40 E CB 0.063 29.804 29.700 0.068 0.000 0.748 40 E HN 0.263 nan 8.360 nan 0.000 0.449 41 S N 0.814 116.548 115.700 0.055 0.000 2.356 41 S HA -0.153 4.313 4.470 -0.007 0.000 0.223 41 S C 2.071 176.700 174.600 0.048 0.000 1.032 41 S CA 0.925 59.151 58.200 0.043 0.000 1.005 41 S CB -0.248 62.970 63.200 0.030 0.000 0.867 41 S HN 0.192 nan 8.310 nan 0.000 0.449 42 I N 1.637 122.239 120.570 0.053 0.000 2.127 42 I HA -0.258 3.907 4.170 -0.007 0.000 0.241 42 I C 2.560 178.720 176.117 0.073 0.000 1.075 42 I CA 1.383 62.723 61.300 0.067 0.000 1.334 42 I CB -0.388 37.661 38.000 0.081 0.000 1.040 42 I HN 0.263 nan 8.210 nan 0.000 0.405 43 K N 1.568 122.017 120.400 0.081 0.000 2.034 43 K HA -0.310 4.005 4.320 -0.007 0.000 0.214 43 K C 2.272 178.895 176.600 0.038 0.000 1.051 43 K CA 2.159 58.483 56.287 0.060 0.000 0.931 43 K CB -0.178 32.358 32.500 0.060 0.000 0.715 43 K HN 0.133 nan 8.250 nan 0.000 0.446 44 K N -0.228 120.195 120.400 0.039 0.000 2.057 44 K HA -0.151 4.165 4.320 -0.007 0.000 0.207 44 K C 1.997 178.613 176.600 0.026 0.000 1.049 44 K CA 1.353 57.657 56.287 0.030 0.000 0.931 44 K CB -0.208 32.314 32.500 0.037 0.000 0.714 44 K HN 0.290 nan 8.250 nan 0.000 0.440 45 A N 1.207 124.050 122.820 0.039 0.000 1.898 45 A HA -0.093 4.223 4.320 -0.007 0.000 0.216 45 A C 2.087 179.683 177.584 0.020 0.000 1.181 45 A CA 1.128 53.191 52.037 0.043 0.000 0.620 45 A CB -0.524 18.510 19.000 0.056 0.000 0.819 45 A HN 0.324 nan 8.150 nan 0.000 0.442 46 L N -0.599 120.636 121.223 0.021 0.000 2.201 46 L HA -0.148 4.188 4.340 -0.007 0.000 0.212 46 L C 1.410 178.257 176.870 -0.037 0.000 1.105 46 L CA 1.160 56.001 54.840 0.002 0.000 0.775 46 L CB -0.366 41.706 42.059 0.021 0.000 0.913 46 L HN 0.298 nan 8.230 nan 0.000 0.440 47 D N -0.070 120.307 120.400 -0.038 0.000 2.346 47 D HA 0.118 4.754 4.640 -0.007 0.000 0.206 47 D C 1.058 177.292 176.300 -0.111 0.000 1.001 47 D CA 0.319 54.281 54.000 -0.063 0.000 0.871 47 D CB 0.147 40.925 40.800 -0.036 0.000 0.943 47 D HN 0.178 nan 8.370 nan 0.000 0.518 48 A N 0.232 122.979 122.820 -0.121 0.000 2.448 48 A HA 0.530 4.846 4.320 -0.007 0.000 0.239 48 A C 1.045 178.301 177.584 -0.546 0.000 1.080 48 A CA 0.852 52.752 52.037 -0.229 0.000 0.779 48 A CB 0.166 19.118 19.000 -0.080 0.000 1.026 48 A HN 0.318 nan 8.150 nan 0.000 0.499 49 G N -0.942 107.234 108.800 -1.040 0.000 2.325 49 G HA2 0.233 4.189 3.960 -0.007 0.000 0.285 49 G HA3 0.233 4.189 3.960 -0.007 0.000 0.285 49 G C 0.177 174.687 174.900 -0.649 0.000 1.303 49 G CA -0.052 44.234 45.100 -1.356 0.000 0.970 49 G HN 1.694 nan 8.290 nan 0.000 0.490 50 I N -2.250 118.130 120.570 -0.318 0.000 3.968 50 I HA 0.448 4.613 4.170 -0.007 0.000 0.328 50 I C 0.424 176.502 176.117 -0.066 0.000 1.290 50 I CA 0.439 61.697 61.300 -0.071 0.000 1.163 50 I CB 0.633 38.664 38.000 0.051 0.000 1.024 50 I HN 0.405 nan 8.210 nan 0.000 0.413 51 T N 0.850 115.340 114.554 -0.106 0.000 2.903 51 T HA 0.506 4.852 4.350 -0.007 0.000 0.299 51 T C -0.178 174.465 174.700 -0.095 0.000 1.093 51 T CA -0.529 61.525 62.100 -0.077 0.000 1.002 51 T CB 2.025 70.857 68.868 -0.061 0.000 1.127 51 T HN 0.316 nan 8.240 nan 0.000 0.488 52 S N 0.211 115.868 115.700 -0.072 0.000 2.690 52 S HA 0.428 4.894 4.470 -0.007 0.000 0.291 52 S C 1.133 175.691 174.600 -0.069 0.000 1.138 52 S CA -0.795 57.362 58.200 -0.071 0.000 1.013 52 S CB 1.626 64.794 63.200 -0.054 0.000 1.053 52 S HN 0.857 nan 8.310 nan 0.000 0.539 53 E N 0.599 120.757 120.200 -0.069 0.000 2.070 53 E HA -0.264 4.082 4.350 -0.007 0.000 0.197 53 E C 1.806 178.371 176.600 -0.059 0.000 1.004 53 E CA 1.710 58.069 56.400 -0.069 0.000 0.805 53 E CB -0.184 29.477 29.700 -0.066 0.000 0.744 53 E HN 0.840 nan 8.360 nan 0.000 0.451 54 E N 0.184 120.355 120.200 -0.048 0.000 2.038 54 E HA -0.246 4.100 4.350 -0.007 0.000 0.195 54 E C 2.040 178.618 176.600 -0.038 0.000 1.000 54 E CA 1.506 57.882 56.400 -0.039 0.000 0.803 54 E CB 0.077 29.758 29.700 -0.032 0.000 0.750 54 E HN 0.165 nan 8.360 nan 0.000 0.448 55 K N 0.140 120.517 120.400 -0.039 0.000 2.057 55 K HA -0.118 4.198 4.320 -0.007 0.000 0.207 55 K C 2.282 178.858 176.600 -0.039 0.000 1.049 55 K CA 0.965 57.231 56.287 -0.034 0.000 0.931 55 K CB -0.107 32.373 32.500 -0.033 0.000 0.714 55 K HN 0.139 nan 8.250 nan 0.000 0.440 56 L N 1.205 122.396 121.223 -0.052 0.000 2.017 56 L HA -0.231 4.105 4.340 -0.007 0.000 0.208 56 L C 1.969 178.803 176.870 -0.060 0.000 1.073 56 L CA 1.058 55.860 54.840 -0.063 0.000 0.745 56 L CB -0.561 41.447 42.059 -0.084 0.000 0.894 56 L HN 0.217 nan 8.230 nan 0.000 0.432 57 N N 0.146 118.811 118.700 -0.057 0.000 2.069 57 N HA -0.205 4.531 4.740 -0.007 0.000 0.191 57 N C 1.732 177.223 175.510 -0.032 0.000 1.031 57 N CA 1.359 54.380 53.050 -0.049 0.000 0.852 57 N CB -0.269 38.190 38.487 -0.046 0.000 1.018 57 N HN 0.401 nan 8.380 nan 0.000 0.423 58 E N 0.469 120.653 120.200 -0.027 0.000 2.085 58 E HA -0.121 4.225 4.350 -0.007 0.000 0.194 58 E C 1.794 178.386 176.600 -0.013 0.000 0.994 58 E CA 0.881 57.270 56.400 -0.017 0.000 0.801 58 E CB -0.099 29.592 29.700 -0.016 0.000 0.743 58 E HN 0.338 nan 8.360 nan 0.000 0.453 59 R N -0.785 119.703 120.500 -0.020 0.000 2.316 59 R HA -0.004 4.332 4.340 -0.007 0.000 0.202 59 R C 1.119 177.410 176.300 -0.016 0.000 1.029 59 R CA 0.598 56.688 56.100 -0.017 0.000 1.018 59 R CB 0.332 30.618 30.300 -0.024 0.000 0.888 59 R HN 0.296 nan 8.270 nan 0.000 0.471 60 G N 0.304 109.092 108.800 -0.020 0.000 2.154 60 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.186 60 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.186 60 G C -0.286 174.588 174.900 -0.044 0.000 1.000 60 G CA -0.583 44.515 45.100 -0.004 0.000 0.664 60 G HN 0.269 nan 8.290 nan 0.000 0.513 61 Q N -0.003 119.748 119.800 -0.082 0.000 2.333 61 Q HA 0.663 4.999 4.340 -0.007 0.000 0.267 61 Q C 0.161 176.073 176.000 -0.147 0.000 1.012 61 Q CA -0.717 55.000 55.803 -0.143 0.000 0.824 61 Q CB 2.288 30.936 28.738 -0.151 0.000 1.290 61 Q HN 0.342 nan 8.270 nan 0.000 0.449 62 L N 1.333 122.435 121.223 -0.201 0.000 2.439 62 L HA 0.271 4.607 4.340 -0.007 0.000 0.261 62 L C 0.854 177.590 176.870 -0.222 0.000 1.153 62 L CA -0.272 54.452 54.840 -0.194 0.000 0.808 62 L CB 0.973 42.913 42.059 -0.199 0.000 1.126 62 L HN 0.713 nan 8.230 nan 0.000 0.460 63 S N 0.849 116.444 115.700 -0.175 0.000 2.624 63 S HA 0.316 4.782 4.470 -0.007 0.000 0.263 63 S C 1.069 175.555 174.600 -0.190 0.000 1.287 63 S CA -0.169 57.934 58.200 -0.163 0.000 0.990 63 S CB 1.387 64.512 63.200 -0.125 0.000 0.950 63 S HN 0.697 nan 8.310 nan 0.000 0.561 64 A N 1.291 124.015 122.820 -0.161 0.000 1.892 64 A HA -0.113 4.203 4.320 -0.007 0.000 0.218 64 A C 2.269 179.730 177.584 -0.206 0.000 1.188 64 A CA 1.849 53.789 52.037 -0.162 0.000 0.631 64 A CB -0.912 18.028 19.000 -0.101 0.000 0.822 64 A HN 0.778 nan 8.150 nan 0.000 0.447 65 M N -0.740 118.747 119.600 -0.189 0.000 2.229 65 M HA -0.112 4.364 4.480 -0.007 0.000 0.264 65 M C 2.212 178.372 176.300 -0.234 0.000 1.063 65 M CA 1.333 56.491 55.300 -0.238 0.000 1.114 65 M CB -1.391 31.112 32.600 -0.161 0.000 1.387 65 M HN 0.549 nan 8.290 nan 0.000 0.420 66 Q N -0.523 119.167 119.800 -0.183 0.000 2.079 66 Q HA -0.131 4.205 4.340 -0.007 0.000 0.200 66 Q C 2.208 178.102 176.000 -0.178 0.000 0.974 66 Q CA 1.261 56.967 55.803 -0.162 0.000 0.840 66 Q CB -0.047 28.609 28.738 -0.136 0.000 0.898 66 Q HN 0.463 nan 8.270 nan 0.000 0.430 67 R N 0.213 120.591 120.500 -0.203 0.000 2.073 67 R HA -0.105 4.231 4.340 -0.007 0.000 0.234 67 R C 2.234 178.413 176.300 -0.202 0.000 1.134 67 R CA 1.295 57.281 56.100 -0.190 0.000 0.952 67 R CB -0.272 29.895 30.300 -0.221 0.000 0.850 67 R HN 0.239 nan 8.270 nan 0.000 0.433 68 I N 1.180 121.574 120.570 -0.294 0.000 2.142 68 I HA -0.317 3.849 4.170 -0.007 0.000 0.240 68 I C 1.755 177.657 176.117 -0.357 0.000 1.078 68 I CA 1.226 62.271 61.300 -0.425 0.000 1.343 68 I CB -0.401 37.120 38.000 -0.797 0.000 1.046 68 I HN 0.195 nan 8.210 nan 0.000 0.405 69 N N 1.078 119.585 118.700 -0.322 0.000 2.205 69 N HA -0.149 4.587 4.740 -0.007 0.000 0.186 69 N C 1.809 177.228 175.510 -0.152 0.000 1.015 69 N CA 1.567 54.487 53.050 -0.217 0.000 0.862 69 N CB -0.353 38.030 38.487 -0.174 0.000 0.986 69 N HN 0.394 nan 8.380 nan 0.000 0.429 70 A N 0.612 123.346 122.820 -0.144 0.000 1.969 70 A HA -0.046 4.270 4.320 -0.007 0.000 0.218 70 A C 2.198 179.720 177.584 -0.103 0.000 1.169 70 A CA 0.754 52.727 52.037 -0.107 0.000 0.635 70 A CB -0.392 18.550 19.000 -0.095 0.000 0.810 70 A HN 0.220 nan 8.150 nan 0.000 0.445 71 L N -0.030 121.121 121.223 -0.120 0.000 2.095 71 L HA 0.242 4.578 4.340 -0.007 0.000 0.204 71 L C 0.978 177.785 176.870 -0.104 0.000 1.080 71 L CA 1.021 55.799 54.840 -0.103 0.000 0.759 71 L CB -0.323 41.675 42.059 -0.101 0.000 0.914 71 L HN 0.510 nan 8.230 nan 0.000 0.439 72 I N -2.294 118.204 120.570 -0.120 0.000 2.677 72 I HA 0.345 4.511 4.170 -0.007 0.000 0.305 72 I C -0.588 175.467 176.117 -0.104 0.000 0.988 72 I CA -1.030 60.204 61.300 -0.110 0.000 1.260 72 I CB 0.458 38.411 38.000 -0.079 0.000 1.410 72 I HN -0.110 nan 8.210 nan 0.000 0.523 73 D N 4.750 125.073 120.400 -0.128 0.000 2.455 73 D HA 0.184 4.820 4.640 -0.007 0.000 0.241 73 D C -2.291 173.967 176.300 -0.070 0.000 1.138 73 D CA -0.865 53.070 54.000 -0.109 0.000 0.877 73 D CB 0.175 40.883 40.800 -0.153 0.000 1.187 73 D HN 0.402 nan 8.370 nan 0.000 0.451 74 P HA 0.124 nan 4.420 nan 0.000 0.265 74 P C 0.901 178.209 177.300 0.014 0.000 1.193 74 P CA 0.327 63.420 63.100 -0.012 0.000 0.765 74 P CB 0.584 32.277 31.700 -0.011 0.000 0.823 75 G N 2.165 110.994 108.800 0.049 0.000 2.148 75 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.254 75 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.254 75 G C 0.673 175.639 174.900 0.110 0.000 0.981 75 G CA 0.627 45.775 45.100 0.081 0.000 0.670 75 G HN 0.696 nan 8.290 nan 0.000 0.528 76 T N -4.054 110.564 114.554 0.107 0.000 3.044 76 T HA 0.228 4.574 4.350 -0.007 0.000 0.260 76 T C 0.912 175.761 174.700 0.247 0.000 1.019 76 T CA 0.248 62.430 62.100 0.137 0.000 0.921 76 T CB 0.048 68.828 68.868 -0.147 0.000 1.053 76 T HN 0.607 nan 8.240 nan 0.000 0.533 77 W N 2.258 123.560 121.300 0.002 0.000 2.469 77 W HA 0.398 5.054 4.660 -0.007 0.000 0.321 77 W C -1.270 175.217 176.519 -0.052 0.000 1.415 77 W CA -1.023 56.310 57.345 -0.020 0.000 1.308 77 W CB 0.300 29.744 29.460 -0.026 0.000 1.368 77 W HN 0.148 nan 8.180 nan 0.000 0.546 78 C N 9.702 128.550 119.300 -0.754 0.000 2.357 78 C HA 0.270 4.726 4.460 -0.007 0.000 0.300 78 C C -1.743 172.483 174.990 -1.273 0.000 1.074 78 C CA -1.474 56.913 59.018 -1.051 0.000 1.566 78 C CB -0.188 26.788 27.740 -1.274 0.000 1.791 78 C HN 0.404 nan 8.230 nan 0.000 0.415 79 P HA 0.319 nan 4.420 nan 0.000 0.271 79 P C -0.867 176.194 177.300 -0.400 0.000 1.218 79 P CA 0.397 62.965 63.100 -0.887 0.000 0.780 79 P CB 1.097 32.591 31.700 -0.343 0.000 0.901 80 L N 2.271 123.283 121.223 -0.353 0.000 2.371 80 L HA 0.350 4.686 4.340 -0.007 0.000 0.262 80 L C 0.658 177.456 176.870 -0.120 0.000 1.006 80 L CA -0.760 53.933 54.840 -0.245 0.000 0.818 80 L CB 1.328 43.164 42.059 -0.373 0.000 1.354 80 L HN 0.365 nan 8.230 nan 0.000 0.415 81 N N -0.452 118.188 118.700 -0.100 0.000 2.708 81 N HA -0.230 4.506 4.740 -0.007 0.000 0.251 81 N C 0.892 176.449 175.510 0.079 0.000 1.123 81 N CA 0.819 53.855 53.050 -0.023 0.000 0.739 81 N CB -0.981 37.460 38.487 -0.078 0.000 1.113 81 N HN 0.634 nan 8.380 nan 0.000 0.561 82 S N -0.158 115.564 115.700 0.037 0.000 2.372 82 S HA -0.122 4.343 4.470 -0.007 0.000 0.227 82 S C 1.313 175.960 174.600 0.080 0.000 1.044 82 S CA 1.192 59.433 58.200 0.067 0.000 1.050 82 S CB 0.007 63.233 63.200 0.044 0.000 0.901 82 S HN 0.431 nan 8.310 nan 0.000 0.447 83 L N 0.107 121.370 121.223 0.066 0.000 2.769 83 L HA 0.364 4.700 4.340 -0.007 0.000 0.240 83 L C -0.090 176.828 176.870 0.080 0.000 1.163 83 L CA -0.473 54.400 54.840 0.054 0.000 0.962 83 L CB -0.021 42.047 42.059 0.016 0.000 1.258 83 L HN 0.179 nan 8.230 nan 0.000 0.513 84 F N 2.535 122.455 119.950 -0.050 0.000 2.571 84 F HA 0.071 4.595 4.527 -0.006 0.000 0.384 84 F C 0.604 176.374 175.800 -0.049 0.000 1.058 84 F CA 0.091 58.053 58.000 -0.063 0.000 1.200 84 F CB 0.122 39.092 39.000 -0.049 0.000 1.077 84 F HN 0.038 nan 8.300 nan 0.000 0.558 85 N N 7.495 125.903 118.700 -0.487 0.000 2.725 85 N HA 0.235 4.971 4.740 -0.007 0.000 0.225 85 N C -2.347 172.888 175.510 -0.459 0.000 1.465 85 N CA -1.064 51.721 53.050 -0.442 0.000 0.830 85 N CB 0.597 38.967 38.487 -0.195 0.000 1.460 85 N HN 0.192 nan 8.380 nan 0.000 0.538 86 P HA -0.032 nan 4.420 nan 0.000 0.221 86 P C 0.254 177.400 177.300 -0.258 0.000 1.150 86 P CA 1.139 63.994 63.100 -0.409 0.000 0.800 86 P CB 0.475 31.937 31.700 -0.397 0.000 0.787 87 E N -0.188 119.864 120.200 -0.247 0.000 2.465 87 E HA 0.045 4.391 4.350 -0.007 0.000 0.191 87 E C 0.077 176.603 176.600 -0.124 0.000 1.053 87 E CA -0.210 56.098 56.400 -0.153 0.000 0.869 87 E CB -0.779 28.843 29.700 -0.130 0.000 0.977 87 E HN 0.245 nan 8.360 nan 0.000 0.483 88 N N 2.059 120.674 118.700 -0.141 0.000 2.758 88 N HA -0.146 4.590 4.740 -0.007 0.000 0.248 88 N C -0.678 174.776 175.510 -0.094 0.000 1.076 88 N CA 0.360 53.349 53.050 -0.103 0.000 0.696 88 N CB -1.594 36.850 38.487 -0.073 0.000 0.979 88 N HN 0.224 nan 8.380 nan 0.000 0.550 89 N N 1.796 120.434 118.700 -0.102 0.000 2.412 89 N HA -0.054 4.682 4.740 -0.007 0.000 0.254 89 N C 1.701 177.148 175.510 -0.106 0.000 1.232 89 N CA -0.017 52.971 53.050 -0.104 0.000 0.880 89 N CB 0.769 39.213 38.487 -0.073 0.000 1.076 89 N HN 0.379 nan 8.380 nan 0.000 0.458 90 K N 2.026 122.309 120.400 -0.195 0.000 2.147 90 K HA -0.133 4.183 4.320 -0.007 0.000 0.205 90 K C 0.856 177.418 176.600 -0.063 0.000 1.049 90 K CA 1.563 57.738 56.287 -0.187 0.000 0.936 90 K CB -0.326 32.000 32.500 -0.290 0.000 0.722 90 K HN 0.375 nan 8.250 nan 0.000 0.446 91 F N 1.059 121.006 119.950 -0.004 0.000 2.699 91 F HA 0.207 4.730 4.527 -0.007 0.000 0.298 91 F C 1.770 177.567 175.800 -0.004 0.000 1.154 91 F CA 0.642 58.642 58.000 -0.000 0.000 1.457 91 F CB -0.606 38.397 39.000 0.005 0.000 1.106 91 F HN 0.444 nan 8.300 nan 0.000 0.585 92 G N 0.443 109.322 108.800 0.132 0.000 2.143 92 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.249 92 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.249 92 G C 0.402 175.331 174.900 0.048 0.000 0.981 92 G CA 0.561 45.697 45.100 0.061 0.000 0.665 92 G HN 0.637 nan 8.290 nan 0.000 0.528 93 T N -4.217 110.381 114.554 0.073 0.000 2.804 93 T HA 0.678 5.023 4.350 -0.007 0.000 0.290 93 T C 0.916 175.642 174.700 0.044 0.000 1.099 93 T CA 0.836 62.974 62.100 0.062 0.000 1.011 93 T CB 1.477 70.402 68.868 0.094 0.000 1.291 93 T HN 0.929 nan 8.240 nan 0.000 0.523 94 T N -0.878 113.712 114.554 0.060 0.000 3.186 94 T HA 0.249 4.595 4.350 -0.007 0.000 0.257 94 T C 0.552 175.312 174.700 0.100 0.000 1.029 94 T CA -0.207 61.928 62.100 0.059 0.000 0.916 94 T CB -0.834 68.091 68.868 0.095 0.000 1.041 94 T HN 0.743 nan 8.240 nan 0.000 0.562 95 N N 0.619 119.387 118.700 0.113 0.000 2.828 95 N HA -0.137 4.599 4.740 -0.007 0.000 0.248 95 N C -0.179 175.394 175.510 0.106 0.000 1.044 95 N CA 1.426 54.547 53.050 0.119 0.000 0.851 95 N CB -1.687 36.886 38.487 0.143 0.000 1.136 95 N HN 0.931 nan 8.380 nan 0.000 0.572 96 I N -4.285 116.350 120.570 0.108 0.000 2.892 96 I HA 0.767 4.933 4.170 -0.007 0.000 0.306 96 I C -0.270 175.911 176.117 0.107 0.000 1.078 96 I CA -1.171 60.190 61.300 0.101 0.000 1.032 96 I CB 2.315 40.379 38.000 0.107 0.000 1.229 96 I HN -0.258 nan 8.210 nan 0.000 0.435 97 V N 4.586 124.561 119.914 0.102 0.000 2.448 97 V HA 0.523 4.639 4.120 -0.007 0.000 0.295 97 V C -0.564 175.649 176.094 0.199 0.000 1.025 97 V CA -0.433 61.956 62.300 0.148 0.000 0.859 97 V CB 1.374 33.265 31.823 0.113 0.000 0.988 97 V HN 0.974 nan 8.190 nan 0.000 0.431 98 N N 3.234 122.081 118.700 0.244 0.000 2.357 98 N HA 0.871 5.607 4.740 -0.007 0.000 0.284 98 N C -0.386 175.126 175.510 0.004 0.000 1.236 98 N CA -0.073 53.105 53.050 0.213 0.000 0.774 98 N CB 3.037 41.651 38.487 0.212 0.000 1.534 98 N HN 0.910 nan 8.380 nan 0.000 0.478 99 G N -0.338 108.238 108.800 -0.373 0.000 2.345 99 G HA2 0.221 4.177 3.960 -0.007 0.000 0.285 99 G HA3 0.221 4.177 3.960 -0.007 0.000 0.285 99 G C -1.936 172.335 174.900 -1.050 0.000 1.297 99 G CA -0.940 43.577 45.100 -0.972 0.000 0.875 99 G HN 0.480 nan 8.290 nan 0.000 0.506 100 L N 0.712 121.420 121.223 -0.857 0.000 2.307 100 L HA 0.710 5.046 4.340 -0.007 0.000 0.282 100 L C 0.856 177.775 176.870 0.082 0.000 1.051 100 L CA -0.237 54.420 54.840 -0.305 0.000 0.804 100 L CB 1.511 43.460 42.059 -0.184 0.000 1.197 100 L HN 0.934 nan 8.230 nan 0.000 0.431 101 G N 2.271 111.279 108.800 0.347 0.000 2.660 101 G HA2 0.565 4.520 3.960 -0.007 0.000 0.294 101 G HA3 0.565 4.520 3.960 -0.007 0.000 0.294 101 G C -1.725 173.134 174.900 -0.067 0.000 1.369 101 G CA -0.654 44.622 45.100 0.292 0.000 0.912 101 G HN 0.467 nan 8.290 nan 0.000 0.479 102 R N 0.362 120.545 120.500 -0.528 0.000 2.393 102 R HA 0.623 4.959 4.340 -0.007 0.000 0.310 102 R C -1.230 174.839 176.300 -0.386 0.000 0.968 102 R CA -0.475 55.124 56.100 -0.835 0.000 0.867 102 R CB 1.845 31.247 30.300 -1.498 0.000 1.124 102 R HN 0.288 nan 8.270 nan 0.000 0.450 103 V N 4.300 124.052 119.914 -0.270 0.000 2.376 103 V HA 0.112 4.228 4.120 -0.007 0.000 0.287 103 V C -0.164 175.852 176.094 -0.131 0.000 1.015 103 V CA -0.664 61.543 62.300 -0.155 0.000 0.834 103 V CB 1.324 33.094 31.823 -0.088 0.000 1.001 103 V HN 0.949 nan 8.190 nan 0.000 0.428 104 D N 4.224 124.554 120.400 -0.117 0.000 2.706 104 D HA -0.198 4.438 4.640 -0.007 0.000 0.230 104 D C 1.345 177.596 176.300 -0.082 0.000 1.184 104 D CA 2.251 56.201 54.000 -0.083 0.000 0.628 104 D CB -0.995 39.773 40.800 -0.054 0.000 1.019 104 D HN 1.453 nan 8.370 nan 0.000 0.415 105 G N -0.591 108.124 108.800 -0.142 0.000 2.241 105 G HA2 -0.331 3.625 3.960 -0.007 0.000 0.244 105 G HA3 -0.331 3.625 3.960 -0.007 0.000 0.244 105 G C 0.324 175.147 174.900 -0.130 0.000 0.998 105 G CA 0.356 45.382 45.100 -0.124 0.000 0.621 105 G HN 0.556 nan 8.290 nan 0.000 0.519 106 K N 0.232 120.561 120.400 -0.117 0.000 2.253 106 K HA 0.398 4.714 4.320 -0.007 0.000 0.277 106 K C -0.386 176.162 176.600 -0.087 0.000 1.053 106 K CA -0.777 55.496 56.287 -0.022 0.000 0.892 106 K CB 0.763 33.285 32.500 0.036 0.000 1.102 106 K HN 0.240 nan 8.250 nan 0.000 0.469 107 W N 3.294 124.640 121.300 0.076 0.000 2.216 107 W HA 0.183 4.838 4.660 -0.008 0.000 0.326 107 W C 0.362 176.933 176.519 0.086 0.000 1.319 107 W CA -0.338 57.050 57.345 0.072 0.000 1.213 107 W CB 0.653 30.154 29.460 0.070 0.000 1.171 107 W HN 0.248 nan 8.180 nan 0.000 0.557 108 V N 1.145 121.247 119.914 0.315 0.000 3.078 108 V HA 0.494 4.610 4.120 -0.007 0.000 0.311 108 V C -1.589 174.662 176.094 0.262 0.000 1.138 108 V CA -1.750 60.697 62.300 0.245 0.000 1.007 108 V CB 1.592 33.507 31.823 0.154 0.000 1.045 108 V HN 0.447 nan 8.190 nan 0.000 0.432 109 Y N 2.259 122.653 120.300 0.157 0.000 2.313 109 Y HA 0.765 5.312 4.550 -0.005 0.000 0.332 109 Y C -0.123 175.831 175.900 0.089 0.000 1.071 109 Y CA -0.350 57.825 58.100 0.124 0.000 1.169 109 Y CB 1.318 39.831 38.460 0.089 0.000 1.192 109 Y HN 0.664 nan 8.280 nan 0.000 0.487 110 I N 6.165 126.765 120.570 0.051 0.000 2.474 110 I HA 0.429 4.595 4.170 -0.007 0.000 0.294 110 I C -1.195 174.993 176.117 0.118 0.000 1.005 110 I CA -0.954 60.414 61.300 0.113 0.000 1.113 110 I CB 1.762 39.842 38.000 0.133 0.000 1.289 110 I HN 0.238 nan 8.210 nan 0.000 0.436 111 V N 4.985 124.883 119.914 -0.026 0.000 2.483 111 V HA 0.744 4.860 4.120 -0.007 0.000 0.297 111 V C -0.191 175.873 176.094 -0.050 0.000 1.027 111 V CA -0.580 61.662 62.300 -0.097 0.000 0.855 111 V CB 1.531 33.075 31.823 -0.465 0.000 0.995 111 V HN 0.810 nan 8.190 nan 0.000 0.424 112 A N 3.143 125.974 122.820 0.018 0.000 2.319 112 A HA 0.746 5.061 4.320 -0.007 0.000 0.310 112 A C 0.156 177.769 177.584 0.048 0.000 1.152 112 A CA -0.465 51.588 52.037 0.027 0.000 0.783 112 A CB 1.093 20.066 19.000 -0.045 0.000 1.184 112 A HN 0.727 nan 8.150 nan 0.000 0.474 113 S N 1.777 117.525 115.700 0.079 0.000 2.546 113 S HA 0.060 4.526 4.470 -0.007 0.000 0.290 113 S C 0.018 174.633 174.600 0.026 0.000 1.290 113 S CA 0.119 58.364 58.200 0.075 0.000 1.069 113 S CB 0.369 63.627 63.200 0.097 0.000 0.846 113 S HN 0.694 nan 8.310 nan 0.000 0.495 114 D N 2.253 122.673 120.400 0.034 0.000 2.422 114 D HA 0.074 4.710 4.640 -0.007 0.000 0.227 114 D C 0.753 177.048 176.300 -0.009 0.000 1.190 114 D CA -0.511 53.490 54.000 0.001 0.000 0.905 114 D CB 0.072 40.881 40.800 0.015 0.000 1.034 114 D HN 0.523 nan 8.370 nan 0.000 0.507 115 N N 2.929 121.604 118.700 -0.042 0.000 2.515 115 N HA -0.093 4.643 4.740 -0.007 0.000 0.191 115 N C 0.787 176.262 175.510 -0.059 0.000 1.182 115 N CA 0.212 53.234 53.050 -0.045 0.000 0.879 115 N CB 0.023 38.466 38.487 -0.074 0.000 0.984 115 N HN 0.346 nan 8.380 nan 0.000 0.453 116 K N 0.216 120.569 120.400 -0.079 0.000 2.305 116 K HA 0.091 4.406 4.320 -0.007 0.000 0.199 116 K C -0.056 176.461 176.600 -0.138 0.000 1.047 116 K CA 0.626 56.843 56.287 -0.117 0.000 0.976 116 K CB 0.234 32.642 32.500 -0.153 0.000 0.765 116 K HN 0.198 nan 8.250 nan 0.000 0.474 117 K N 1.651 122.005 120.400 -0.076 0.000 2.473 117 K HA 0.204 4.520 4.320 -0.007 0.000 0.246 117 K C -0.681 175.984 176.600 0.107 0.000 1.011 117 K CA -0.359 55.930 56.287 0.003 0.000 0.984 117 K CB 1.200 33.742 32.500 0.070 0.000 1.250 117 K HN -0.082 nan 8.250 nan 0.000 0.454 118 M N 0.664 120.334 119.600 0.117 0.000 2.169 118 M HA -0.271 4.205 4.480 -0.007 0.000 0.196 118 M C 0.155 176.490 176.300 0.059 0.000 0.355 118 M CA 1.029 56.386 55.300 0.095 0.000 0.396 118 M CB -3.188 29.479 32.600 0.111 0.000 1.125 118 M HN 0.882 nan 8.290 nan 0.000 0.939 119 A N -0.893 121.949 122.820 0.036 0.000 2.415 119 A HA 0.169 4.485 4.320 -0.007 0.000 0.292 119 A C 1.734 179.344 177.584 0.043 0.000 1.452 119 A CA 1.558 53.610 52.037 0.024 0.000 0.750 119 A CB -1.958 17.053 19.000 0.019 0.000 1.099 119 A HN 2.639 nan 8.150 nan 0.000 0.391 120 G N -1.991 106.843 108.800 0.057 0.000 2.305 120 G HA2 0.135 4.091 3.960 -0.007 0.000 0.287 120 G HA3 0.135 4.091 3.960 -0.007 0.000 0.287 120 G C 0.815 175.792 174.900 0.130 0.000 1.036 120 G CA 1.100 46.255 45.100 0.090 0.000 0.887 120 G HN 2.559 nan 8.290 nan 0.000 0.505 121 A N -0.666 122.224 122.820 0.117 0.000 2.448 121 A HA 0.476 4.792 4.320 -0.007 0.000 0.239 121 A C 0.674 178.425 177.584 0.278 0.000 1.080 121 A CA -0.108 52.003 52.037 0.124 0.000 0.779 121 A CB 0.279 19.316 19.000 0.063 0.000 1.026 121 A HN 0.690 nan 8.150 nan 0.000 0.499 122 W N 1.067 122.401 121.300 0.058 0.000 2.347 122 W HA 0.381 5.038 4.660 -0.006 0.000 0.333 122 W C 0.307 176.849 176.519 0.039 0.000 1.383 122 W CA 0.135 57.520 57.345 0.067 0.000 1.283 122 W CB -0.418 29.094 29.460 0.086 0.000 1.253 122 W HN 0.647 nan 8.180 nan 0.000 0.563 123 V N 1.962 122.009 119.914 0.221 0.000 3.040 123 V HA 0.656 4.772 4.120 -0.007 0.000 0.312 123 V C -2.579 173.542 176.094 0.045 0.000 1.115 123 V CA -3.668 58.700 62.300 0.114 0.000 0.998 123 V CB 1.709 33.581 31.823 0.081 0.000 1.042 123 V HN 0.212 nan 8.190 nan 0.000 0.433 124 P HA 0.309 nan 4.420 nan 0.000 0.264 124 P C 1.009 178.259 177.300 -0.083 0.000 1.183 124 P CA 2.037 65.116 63.100 -0.035 0.000 0.763 124 P CB 0.652 32.325 31.700 -0.045 0.000 0.807 125 G N 2.217 110.960 108.800 -0.095 0.000 2.241 125 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.244 125 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.244 125 G C 1.153 176.046 174.900 -0.012 0.000 0.998 125 G CA 0.434 45.453 45.100 -0.134 0.000 0.621 125 G HN 0.567 nan 8.290 nan 0.000 0.519 126 Q N 0.427 120.217 119.800 -0.017 0.000 2.083 126 Q HA 0.217 4.553 4.340 -0.007 0.000 0.198 126 Q C 2.922 178.909 176.000 -0.022 0.000 0.969 126 Q CA 2.076 57.889 55.803 0.016 0.000 0.838 126 Q CB -0.307 28.433 28.738 0.004 0.000 0.900 126 Q HN 0.974 nan 8.270 nan 0.000 0.436 127 A N 0.902 123.645 122.820 -0.128 0.000 1.883 127 A HA -0.262 4.054 4.320 -0.007 0.000 0.217 127 A C 1.892 179.435 177.584 -0.068 0.000 1.186 127 A CA 1.894 53.826 52.037 -0.176 0.000 0.624 127 A CB -0.756 18.080 19.000 -0.274 0.000 0.822 127 A HN 0.532 nan 8.150 nan 0.000 0.444 128 E N 0.658 120.859 120.200 0.001 0.000 2.051 128 E HA -0.221 4.125 4.350 -0.007 0.000 0.192 128 E C 1.937 178.585 176.600 0.080 0.000 0.991 128 E CA 1.724 58.161 56.400 0.063 0.000 0.799 128 E CB -0.396 29.403 29.700 0.166 0.000 0.748 128 E HN 0.546 nan 8.360 nan 0.000 0.449 129 N N 0.156 118.983 118.700 0.211 0.000 2.104 129 N HA -0.139 4.596 4.740 -0.007 0.000 0.190 129 N C 1.869 177.395 175.510 0.025 0.000 1.024 129 N CA 1.367 54.492 53.050 0.126 0.000 0.853 129 N CB -0.296 38.379 38.487 0.313 0.000 1.008 129 N HN 0.295 nan 8.380 nan 0.000 0.424 130 L N 0.175 121.423 121.223 0.042 0.000 2.083 130 L HA -0.080 4.256 4.340 -0.007 0.000 0.209 130 L C 2.281 179.146 176.870 -0.008 0.000 1.083 130 L CA 0.695 55.562 54.840 0.045 0.000 0.752 130 L CB -0.265 41.859 42.059 0.107 0.000 0.899 130 L HN 0.144 nan 8.230 nan 0.000 0.433 131 I N -0.636 119.912 120.570 -0.038 0.000 2.315 131 I HA -0.247 3.919 4.170 -0.007 0.000 0.248 131 I C 2.616 178.678 176.117 -0.091 0.000 1.117 131 I CA 1.078 62.340 61.300 -0.063 0.000 1.404 131 I CB -0.259 37.698 38.000 -0.072 0.000 1.071 131 I HN 0.161 nan 8.210 nan 0.000 0.419 132 R N -0.175 120.261 120.500 -0.106 0.000 2.152 132 R HA -0.150 4.185 4.340 -0.007 0.000 0.232 132 R C 2.307 178.494 176.300 -0.188 0.000 1.117 132 R CA 1.518 57.541 56.100 -0.127 0.000 0.981 132 R CB -0.590 29.610 30.300 -0.167 0.000 0.870 132 R HN 0.449 nan 8.270 nan 0.000 0.451 133 C N -0.147 119.006 119.300 -0.246 0.000 2.500 133 C HA -0.030 4.426 4.460 -0.007 0.000 0.279 133 C C 3.072 177.729 174.990 -0.555 0.000 1.288 133 C CA 0.933 59.589 59.018 -0.603 0.000 1.710 133 C CB -0.706 26.842 27.740 -0.320 0.000 2.052 133 C HN 0.572 nan 8.230 nan 0.000 0.488 134 S N 1.681 117.242 115.700 -0.232 0.000 2.368 134 S HA -0.189 4.276 4.470 -0.007 0.000 0.224 134 S C 1.267 175.793 174.600 -0.123 0.000 1.029 134 S CA 1.852 59.977 58.200 -0.125 0.000 0.988 134 S CB -0.639 62.555 63.200 -0.011 0.000 0.838 134 S HN 0.500 nan 8.310 nan 0.000 0.462 135 D N 2.652 122.983 120.400 -0.116 0.000 2.116 135 D HA -0.033 4.603 4.640 -0.007 0.000 0.193 135 D C 2.290 178.548 176.300 -0.070 0.000 0.998 135 D CA 1.617 55.568 54.000 -0.080 0.000 0.836 135 D CB -0.776 39.981 40.800 -0.072 0.000 0.951 135 D HN 0.539 nan 8.370 nan 0.000 0.449 136 A N 0.921 123.676 122.820 -0.109 0.000 1.877 136 A HA -0.081 4.234 4.320 -0.007 0.000 0.216 136 A C 2.328 179.914 177.584 0.003 0.000 1.186 136 A CA 2.469 54.502 52.037 -0.006 0.000 0.620 136 A CB -0.831 18.205 19.000 0.061 0.000 0.822 136 A HN 0.247 nan 8.150 nan 0.000 0.443 137 A N -0.182 122.572 122.820 -0.110 0.000 1.902 137 A HA -0.191 4.125 4.320 -0.007 0.000 0.217 137 A C 2.143 179.730 177.584 0.006 0.000 1.181 137 A CA 2.113 54.142 52.037 -0.013 0.000 0.623 137 A CB -0.475 18.499 19.000 -0.043 0.000 0.818 137 A HN 0.603 nan 8.150 nan 0.000 0.443 138 K N -0.784 119.609 120.400 -0.013 0.000 2.002 138 K HA -0.114 4.202 4.320 -0.007 0.000 0.209 138 K C 2.107 178.732 176.600 0.041 0.000 1.048 138 K CA 1.787 58.080 56.287 0.010 0.000 0.930 138 K CB -0.292 32.207 32.500 -0.002 0.000 0.714 138 K HN 0.467 nan 8.250 nan 0.000 0.438 139 M N 0.018 119.632 119.600 0.023 0.000 2.159 139 M HA -0.144 4.331 4.480 -0.007 0.000 0.263 139 M C 2.058 178.379 176.300 0.036 0.000 1.063 139 M CA 1.638 56.951 55.300 0.021 0.000 1.110 139 M CB -0.056 32.546 32.600 0.004 0.000 1.374 139 M HN 0.244 nan 8.290 nan 0.000 0.411 140 M N -2.108 117.527 119.600 0.059 0.000 2.502 140 M HA 0.020 4.496 4.480 -0.007 0.000 0.243 140 M C -0.003 176.371 176.300 0.124 0.000 1.130 140 M CA 0.227 55.559 55.300 0.053 0.000 1.055 140 M CB -0.243 32.399 32.600 0.070 0.000 1.457 140 M HN 0.242 nan 8.290 nan 0.000 0.488 141 H N 0.759 119.839 119.070 0.017 0.000 2.677 141 H HA -0.132 4.419 4.556 -0.009 0.000 0.321 141 H C -1.364 174.005 175.328 0.069 0.000 1.171 141 H CA 0.191 56.260 56.048 0.035 0.000 1.139 141 H CB -1.044 28.730 29.762 0.019 0.000 1.515 141 H HN 0.239 nan 8.280 nan 0.000 0.423 142 L N 1.792 123.052 121.223 0.062 0.000 2.362 142 L HA 0.581 4.917 4.340 -0.007 0.000 0.275 142 L C -2.267 174.661 176.870 0.097 0.000 0.998 142 L CA -1.988 52.923 54.840 0.118 0.000 0.820 142 L CB 1.443 43.613 42.059 0.185 0.000 1.270 142 L HN -0.050 nan 8.230 nan 0.000 0.415 143 P HA 0.098 nan 4.420 nan 0.000 0.266 143 P C -1.306 176.087 177.300 0.155 0.000 1.195 143 P CA -0.101 63.064 63.100 0.109 0.000 0.768 143 P CB 0.476 32.247 31.700 0.118 0.000 0.838 144 L N 5.075 126.384 121.223 0.144 0.000 2.296 144 L HA 0.439 4.775 4.340 -0.007 0.000 0.286 144 L C -0.959 176.019 176.870 0.181 0.000 1.023 144 L CA -0.243 54.700 54.840 0.172 0.000 0.812 144 L CB 0.511 42.661 42.059 0.150 0.000 1.223 144 L HN 0.178 nan 8.230 nan 0.000 0.421 145 I N 5.688 126.348 120.570 0.150 0.000 2.389 145 I HA 0.246 4.412 4.170 -0.007 0.000 0.288 145 I C -0.860 175.309 176.117 0.087 0.000 0.999 145 I CA -0.507 60.879 61.300 0.142 0.000 1.129 145 I CB 0.986 39.050 38.000 0.106 0.000 1.288 145 I HN 0.499 nan 8.210 nan 0.000 0.444 146 Y N 5.769 126.143 120.300 0.122 0.000 2.326 146 Y HA 0.412 4.957 4.550 -0.009 0.000 0.337 146 Y C 0.305 176.273 175.900 0.114 0.000 1.023 146 Y CA -0.393 57.782 58.100 0.125 0.000 1.143 146 Y CB 1.532 40.074 38.460 0.136 0.000 1.183 146 Y HN 0.356 nan 8.280 nan 0.000 0.485 147 L N 6.237 127.604 121.223 0.239 0.000 2.353 147 L HA 0.309 4.644 4.340 -0.007 0.000 0.269 147 L C -0.901 176.157 176.870 0.313 0.000 1.085 147 L CA -0.461 54.546 54.840 0.278 0.000 0.938 147 L CB 0.317 42.462 42.059 0.144 0.000 1.312 147 L HN 0.423 nan 8.230 nan 0.000 0.429 148 L N 3.691 125.135 121.223 0.367 0.000 2.289 148 L HA 0.488 4.824 4.340 -0.007 0.000 0.285 148 L C -0.165 176.884 176.870 0.298 0.000 1.049 148 L CA 0.354 55.368 54.840 0.289 0.000 0.804 148 L CB 0.959 43.145 42.059 0.211 0.000 1.195 148 L HN 0.393 nan 8.230 nan 0.000 0.428 149 N N 4.083 122.900 118.700 0.196 0.000 2.732 149 N HA 0.141 4.877 4.740 -0.007 0.000 0.235 149 N C -1.973 173.598 175.510 0.102 0.000 1.466 149 N CA -0.249 52.887 53.050 0.143 0.000 0.751 149 N CB 0.820 39.351 38.487 0.074 0.000 1.317 149 N HN 0.591 nan 8.380 nan 0.000 0.525 150 C N 2.457 121.820 119.300 0.106 0.000 2.356 150 C HA 0.447 4.902 4.460 -0.007 0.000 0.324 150 C C 1.713 176.727 174.990 0.040 0.000 1.167 150 C CA -0.390 58.688 59.018 0.099 0.000 1.420 150 C CB -0.662 27.172 27.740 0.157 0.000 2.036 150 C HN 0.614 nan 8.230 nan 0.000 0.435 151 S N 4.259 119.963 115.700 0.005 0.000 2.607 151 S HA 0.409 4.875 4.470 -0.007 0.000 0.224 151 S C 1.171 175.677 174.600 -0.155 0.000 0.969 151 S CA 0.861 59.035 58.200 -0.043 0.000 0.927 151 S CB -0.473 62.713 63.200 -0.023 0.000 0.772 151 S HN 2.285 nan 8.310 nan 0.000 0.533 152 G N 0.647 109.288 108.800 -0.266 0.000 2.498 152 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.245 152 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.245 152 G C -0.392 174.137 174.900 -0.618 0.000 1.204 152 G CA -0.391 44.316 45.100 -0.654 0.000 0.933 152 G HN 0.875 nan 8.290 nan 0.000 0.574 153 V N 1.944 121.493 119.914 -0.609 0.000 2.530 153 V HA 0.396 4.512 4.120 -0.007 0.000 0.282 153 V C 0.676 176.479 176.094 -0.484 0.000 1.048 153 V CA 0.106 62.191 62.300 -0.357 0.000 0.997 153 V CB 1.226 32.904 31.823 -0.243 0.000 0.987 153 V HN 0.609 nan 8.190 nan 0.000 0.477 154 E N 3.592 123.629 120.200 -0.272 0.000 2.289 154 E HA 0.199 4.544 4.350 -0.007 0.000 0.278 154 E C -0.029 176.408 176.600 -0.271 0.000 1.032 154 E CA -0.152 56.065 56.400 -0.305 0.000 0.854 154 E CB 0.633 30.289 29.700 -0.073 0.000 1.046 154 E HN 0.570 nan 8.360 nan 0.000 0.409 155 F N 2.837 122.803 119.950 0.027 0.000 2.171 155 F HA -0.058 4.465 4.527 -0.006 0.000 0.300 155 F C -0.501 175.313 175.800 0.023 0.000 1.090 155 F CA 0.368 58.379 58.000 0.017 0.000 1.293 155 F CB -1.582 37.420 39.000 0.003 0.000 1.013 155 F HN 0.495 nan 8.300 nan 0.000 0.486 156 P HA -0.137 nan 4.420 nan 0.000 0.216 156 P C 0.412 177.759 177.300 0.077 0.000 1.150 156 P CA 1.518 64.680 63.100 0.104 0.000 0.837 156 P CB -0.147 31.596 31.700 0.071 0.000 0.786 157 N N -1.196 117.546 118.700 0.069 0.000 2.235 157 N HA -0.010 4.726 4.740 -0.007 0.000 0.231 157 N C 1.147 176.716 175.510 0.097 0.000 1.177 157 N CA -0.083 53.007 53.050 0.066 0.000 0.874 157 N CB -0.740 37.775 38.487 0.046 0.000 1.097 157 N HN 0.058 nan 8.380 nan 0.000 0.518 158 Q N 1.417 121.284 119.800 0.111 0.000 2.173 158 Q HA -0.279 4.057 4.340 -0.007 0.000 0.208 158 Q C 1.017 177.140 176.000 0.204 0.000 0.989 158 Q CA 2.243 58.143 55.803 0.162 0.000 0.872 158 Q CB -0.817 27.992 28.738 0.119 0.000 0.909 158 Q HN 0.557 nan 8.270 nan 0.000 0.420 159 D N 0.663 121.150 120.400 0.145 0.000 2.263 159 D HA -0.198 4.438 4.640 -0.007 0.000 0.208 159 D C 1.135 177.500 176.300 0.110 0.000 0.971 159 D CA 1.214 55.295 54.000 0.135 0.000 0.867 159 D CB -0.106 40.747 40.800 0.089 0.000 0.929 159 D HN 0.479 nan 8.370 nan 0.000 0.492 160 K N 0.127 120.585 120.400 0.096 0.000 2.367 160 K HA 0.089 4.405 4.320 -0.007 0.000 0.194 160 K C 1.819 178.449 176.600 0.050 0.000 1.027 160 K CA 0.356 56.676 56.287 0.054 0.000 1.075 160 K CB 1.242 33.762 32.500 0.032 0.000 0.845 160 K HN 0.198 nan 8.250 nan 0.000 0.529 161 V N -3.205 116.781 119.914 0.121 0.000 3.431 161 V HA 0.097 4.213 4.120 -0.007 0.000 0.255 161 V C 1.668 177.868 176.094 0.176 0.000 1.403 161 V CA -0.269 62.102 62.300 0.119 0.000 1.101 161 V CB -0.497 31.479 31.823 0.255 0.000 0.891 161 V HN 0.138 nan 8.190 nan 0.000 0.446 162 Y N 3.716 124.139 120.300 0.205 0.000 2.201 162 Y HA 0.458 5.005 4.550 -0.005 0.000 0.292 162 Y C -0.817 175.163 175.900 0.134 0.000 1.119 162 Y CA 0.933 59.207 58.100 0.290 0.000 1.127 162 Y CB -0.812 37.806 38.460 0.264 0.000 1.019 162 Y HN 0.370 nan 8.280 nan 0.000 0.514 163 P HA 0.188 nan 4.420 nan 0.000 0.321 163 P C -0.938 176.238 177.300 -0.207 0.000 1.304 163 P CA -0.307 62.620 63.100 -0.288 0.000 0.759 163 P CB 0.883 32.606 31.700 0.038 0.000 1.385 164 N N -1.658 116.947 118.700 -0.159 0.000 5.617 164 N HA -0.127 4.609 4.740 -0.007 0.000 0.380 164 N C 1.222 176.634 175.510 -0.164 0.000 1.335 164 N CA 0.251 53.225 53.050 -0.127 0.000 2.459 164 N CB -0.399 38.032 38.487 -0.094 0.000 0.592 164 N HN 0.411 nan 8.380 nan 0.000 0.666 165 R N 1.137 121.552 120.500 -0.143 0.000 2.117 165 R HA -0.091 4.245 4.340 -0.007 0.000 0.243 165 R C 0.449 176.641 176.300 -0.180 0.000 1.143 165 R CA 1.555 57.557 56.100 -0.165 0.000 0.968 165 R CB -0.072 30.147 30.300 -0.134 0.000 0.863 165 R HN 0.357 nan 8.270 nan 0.000 0.444 166 R N 0.355 120.758 120.500 -0.160 0.000 2.881 166 R HA 0.228 4.564 4.340 -0.007 0.000 0.331 166 R C -0.117 176.071 176.300 -0.187 0.000 1.207 166 R CA -0.388 55.614 56.100 -0.163 0.000 1.265 166 R CB 1.632 31.860 30.300 -0.120 0.000 1.351 166 R HN 0.134 nan 8.270 nan 0.000 0.613 167 G N -1.187 107.468 108.800 -0.242 0.000 2.990 167 G HA2 0.325 4.281 3.960 -0.007 0.000 0.208 167 G HA3 0.325 4.281 3.960 -0.007 0.000 0.208 167 G C 0.876 175.495 174.900 -0.467 0.000 1.334 167 G CA -0.275 44.646 45.100 -0.298 0.000 1.024 167 G HN 0.196 nan 8.290 nan 0.000 0.574 168 G N -0.677 107.726 108.800 -0.663 0.000 2.501 168 G HA2 0.119 4.075 3.960 -0.007 0.000 0.220 168 G HA3 0.119 4.075 3.960 -0.007 0.000 0.220 168 G C 1.401 175.825 174.900 -0.792 0.000 1.114 168 G CA 1.517 45.870 45.100 -1.245 0.000 0.757 168 G HN 0.949 nan 8.290 nan 0.000 0.559 169 G N -0.361 108.159 108.800 -0.467 0.000 2.744 169 G HA2 0.068 4.024 3.960 -0.007 0.000 0.211 169 G HA3 0.068 4.024 3.960 -0.007 0.000 0.211 169 G C 1.675 176.347 174.900 -0.381 0.000 1.146 169 G CA 1.190 46.093 45.100 -0.328 0.000 0.787 169 G HN 0.341 nan 8.290 nan 0.000 0.534 170 T N 2.299 116.622 114.554 -0.384 0.000 2.708 170 T HA -0.078 4.268 4.350 -0.007 0.000 0.266 170 T C 0.003 174.572 174.700 -0.217 0.000 1.037 170 T CA 1.273 63.236 62.100 -0.228 0.000 1.146 170 T CB -0.997 67.736 68.868 -0.225 0.000 0.865 170 T HN 0.204 nan 8.240 nan 0.000 0.435 171 P HA -0.055 nan 4.420 nan 0.000 0.218 171 P C 0.825 178.017 177.300 -0.180 0.000 1.146 171 P CA 0.907 63.834 63.100 -0.289 0.000 0.813 171 P CB -0.292 31.227 31.700 -0.302 0.000 0.778 172 F N -2.578 117.336 119.950 -0.059 0.000 2.206 172 F HA 0.012 4.535 4.527 -0.008 0.000 0.298 172 F C 2.048 177.774 175.800 -0.123 0.000 1.090 172 F CA 0.490 58.425 58.000 -0.108 0.000 1.323 172 F CB -1.849 37.075 39.000 -0.127 0.000 1.028 172 F HN -0.129 nan 8.300 nan 0.000 0.492 173 F N 0.530 120.509 119.950 0.049 0.000 2.146 173 F HA -0.088 4.432 4.527 -0.012 0.000 0.298 173 F C 2.367 178.166 175.800 -0.002 0.000 1.096 173 F CA 0.916 58.923 58.000 0.012 0.000 1.275 173 F CB -0.427 38.553 39.000 -0.033 0.000 1.008 173 F HN -0.245 nan 8.300 nan 0.000 0.480 174 R N 0.529 121.123 120.500 0.157 0.000 2.120 174 R HA -0.136 4.200 4.340 -0.007 0.000 0.234 174 R C 1.634 177.983 176.300 0.081 0.000 1.123 174 R CA 1.290 57.440 56.100 0.084 0.000 0.975 174 R CB -1.631 28.692 30.300 0.039 0.000 0.866 174 R HN 0.455 nan 8.270 nan 0.000 0.446 175 N N 0.005 118.760 118.700 0.092 0.000 2.216 175 N HA -0.065 4.671 4.740 -0.007 0.000 0.183 175 N C 1.556 177.096 175.510 0.049 0.000 1.017 175 N CA 1.033 54.135 53.050 0.087 0.000 0.861 175 N CB 0.026 38.570 38.487 0.096 0.000 0.986 175 N HN 0.067 nan 8.380 nan 0.000 0.428 176 S N 0.790 116.509 115.700 0.031 0.000 2.368 176 S HA -0.155 4.311 4.470 -0.007 0.000 0.224 176 S C 1.778 176.397 174.600 0.032 0.000 1.029 176 S CA 0.829 59.034 58.200 0.008 0.000 0.988 176 S CB -0.175 63.003 63.200 -0.036 0.000 0.838 176 S HN 0.363 nan 8.310 nan 0.000 0.462 177 E N 1.161 121.395 120.200 0.057 0.000 2.058 177 E HA -0.157 4.189 4.350 -0.007 0.000 0.194 177 E C 2.001 178.624 176.600 0.037 0.000 0.997 177 E CA 0.989 57.420 56.400 0.052 0.000 0.801 177 E CB -0.199 29.536 29.700 0.059 0.000 0.746 177 E HN 0.405 nan 8.360 nan 0.000 0.450 178 L N 0.596 121.839 121.223 0.033 0.000 2.013 178 L HA -0.263 4.073 4.340 -0.007 0.000 0.212 178 L C 2.318 179.191 176.870 0.005 0.000 1.073 178 L CA 1.825 56.674 54.840 0.014 0.000 0.753 178 L CB -0.611 41.462 42.059 0.024 0.000 0.890 178 L HN 0.218 nan 8.230 nan 0.000 0.432 179 N N -0.611 118.099 118.700 0.017 0.000 2.069 179 N HA -0.228 4.508 4.740 -0.007 0.000 0.191 179 N C 1.852 177.375 175.510 0.022 0.000 1.031 179 N CA 1.235 54.294 53.050 0.015 0.000 0.852 179 N CB -0.072 38.421 38.487 0.011 0.000 1.018 179 N HN 0.341 nan 8.380 nan 0.000 0.423 180 Q N -0.077 119.738 119.800 0.026 0.000 2.224 180 Q HA -0.009 4.327 4.340 -0.007 0.000 0.203 180 Q C 1.343 177.371 176.000 0.047 0.000 0.970 180 Q CA 0.694 56.517 55.803 0.033 0.000 0.865 180 Q CB 0.053 28.810 28.738 0.032 0.000 0.922 180 Q HN 0.440 nan 8.270 nan 0.000 0.445 181 L N -0.846 120.408 121.223 0.052 0.000 2.599 181 L HA 0.119 4.455 4.340 -0.007 0.000 0.230 181 L C 1.022 177.972 176.870 0.133 0.000 1.141 181 L CA 0.356 55.251 54.840 0.092 0.000 0.877 181 L CB -0.034 42.078 42.059 0.088 0.000 1.009 181 L HN 0.391 nan 8.230 nan 0.000 0.447 182 G N 0.971 109.811 108.800 0.065 0.000 2.136 182 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.242 182 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.242 182 G C 0.105 174.965 174.900 -0.067 0.000 0.989 182 G CA -0.226 44.914 45.100 0.066 0.000 0.682 182 G HN 0.312 nan 8.290 nan 0.000 0.522 183 I N 2.565 123.044 120.570 -0.150 0.000 2.307 183 I HA 0.308 4.474 4.170 -0.007 0.000 0.289 183 I C -1.810 174.274 176.117 -0.054 0.000 1.021 183 I CA -2.448 58.722 61.300 -0.216 0.000 1.224 183 I CB 1.639 39.481 38.000 -0.263 0.000 1.376 183 I HN -0.097 nan 8.210 nan 0.000 0.470 184 P HA 0.144 nan 4.420 nan 0.000 0.275 184 P C -0.667 176.674 177.300 0.068 0.000 1.227 184 P CA -0.130 62.995 63.100 0.043 0.000 0.781 184 P CB 1.487 33.230 31.700 0.071 0.000 0.906 185 V N 5.005 124.968 119.914 0.082 0.000 2.459 185 V HA 0.419 4.534 4.120 -0.007 0.000 0.295 185 V C 0.459 176.621 176.094 0.113 0.000 1.029 185 V CA -0.547 61.831 62.300 0.131 0.000 0.874 185 V CB 1.457 33.374 31.823 0.156 0.000 0.985 185 V HN 0.394 nan 8.190 nan 0.000 0.438 186 I N 4.683 125.338 120.570 0.141 0.000 2.418 186 I HA 0.511 4.677 4.170 -0.007 0.000 0.287 186 I C -0.680 175.515 176.117 0.131 0.000 1.008 186 I CA -0.769 60.584 61.300 0.088 0.000 1.104 186 I CB 2.101 40.143 38.000 0.070 0.000 1.264 186 I HN 0.390 nan 8.210 nan 0.000 0.438 187 V N 5.998 125.955 119.914 0.071 0.000 2.448 187 V HA 0.725 4.841 4.120 -0.007 0.000 0.295 187 V C 0.221 176.309 176.094 -0.011 0.000 1.025 187 V CA -0.205 62.150 62.300 0.091 0.000 0.859 187 V CB 1.644 33.505 31.823 0.062 0.000 0.988 187 V HN 0.816 nan 8.190 nan 0.000 0.431 188 G N 6.972 115.765 108.800 -0.012 0.000 2.327 188 G HA2 0.555 4.511 3.960 -0.007 0.000 0.302 188 G HA3 0.555 4.511 3.960 -0.007 0.000 0.302 188 G C -0.550 174.161 174.900 -0.315 0.000 1.113 188 G CA -0.478 44.498 45.100 -0.206 0.000 0.921 188 G HN 0.751 nan 8.290 nan 0.000 0.425 189 I N 2.582 122.896 120.570 -0.427 0.000 2.312 189 I HA 0.278 4.444 4.170 -0.007 0.000 0.290 189 I C -0.741 175.121 176.117 -0.425 0.000 1.008 189 I CA -0.591 60.529 61.300 -0.300 0.000 1.226 189 I CB 0.750 38.616 38.000 -0.223 0.000 1.371 189 I HN 0.383 nan 8.210 nan 0.000 0.468 190 Y N 4.021 124.311 120.300 -0.017 0.000 2.468 190 Y HA 0.672 5.218 4.550 -0.007 0.000 0.342 190 Y C 1.066 176.938 175.900 -0.047 0.000 1.021 190 Y CA -0.258 57.809 58.100 -0.055 0.000 1.079 190 Y CB 1.778 40.190 38.460 -0.080 0.000 1.226 190 Y HN 0.809 nan 8.280 nan 0.000 0.460 191 G N 1.096 109.942 108.800 0.077 0.000 2.574 191 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.282 191 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.282 191 G C -0.515 174.427 174.900 0.070 0.000 1.257 191 G CA -0.124 45.003 45.100 0.045 0.000 0.956 191 G HN 0.638 nan 8.290 nan 0.000 0.560 192 T N 1.700 116.291 114.554 0.061 0.000 2.744 192 T HA 0.554 4.900 4.350 -0.007 0.000 0.291 192 T C 0.065 174.802 174.700 0.062 0.000 0.957 192 T CA -0.008 62.131 62.100 0.066 0.000 1.002 192 T CB 0.643 69.542 68.868 0.051 0.000 0.919 192 T HN 0.610 nan 8.240 nan 0.000 0.468 193 N N 4.332 123.077 118.700 0.075 0.000 2.841 193 N HA 0.297 5.033 4.740 -0.007 0.000 0.257 193 N C -2.830 172.705 175.510 0.041 0.000 1.396 193 N CA -1.253 51.834 53.050 0.063 0.000 0.823 193 N CB 1.559 40.098 38.487 0.087 0.000 1.162 193 N HN 0.350 nan 8.380 nan 0.000 0.503 194 P HA 0.360 nan 4.420 nan 0.000 0.282 194 P C 0.475 177.761 177.300 -0.023 0.000 1.259 194 P CA -0.009 63.096 63.100 0.007 0.000 0.826 194 P CB 1.753 33.459 31.700 0.011 0.000 1.064 195 A N 2.597 125.425 122.820 0.013 0.000 5.110 195 A HA -0.325 3.991 4.320 -0.007 0.000 0.349 195 A C 2.054 179.678 177.584 0.066 0.000 1.690 195 A CA 2.757 54.823 52.037 0.049 0.000 0.696 195 A CB -2.805 16.181 19.000 -0.023 0.000 1.479 195 A HN 0.627 nan 8.150 nan 0.000 0.403 196 G N -1.597 107.129 108.800 -0.123 0.000 2.446 196 G HA2 0.105 4.061 3.960 -0.007 0.000 0.217 196 G HA3 0.105 4.061 3.960 -0.007 0.000 0.217 196 G C 1.806 176.922 174.900 0.359 0.000 1.168 196 G CA 2.064 47.178 45.100 0.023 0.000 0.771 196 G HN 1.879 nan 8.290 nan 0.000 0.551 197 G N 0.646 109.525 108.800 0.132 0.000 2.408 197 G HA2 0.102 4.058 3.960 -0.007 0.000 0.217 197 G HA3 0.102 4.058 3.960 -0.007 0.000 0.217 197 G C 1.764 176.733 174.900 0.115 0.000 1.150 197 G CA 1.315 46.535 45.100 0.200 0.000 0.776 197 G HN 0.603 nan 8.290 nan 0.000 0.542 198 G N -0.067 108.743 108.800 0.016 0.000 2.440 198 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.218 198 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.218 198 G C 1.607 176.317 174.900 -0.317 0.000 1.154 198 G CA 0.856 45.887 45.100 -0.114 0.000 0.767 198 G HN 0.451 nan 8.290 nan 0.000 0.552 199 Y N -0.200 119.867 120.300 -0.388 0.000 2.314 199 Y HA 0.037 4.582 4.550 -0.008 0.000 0.293 199 Y C 2.746 178.197 175.900 -0.749 0.000 1.129 199 Y CA 1.327 58.906 58.100 -0.868 0.000 1.201 199 Y CB -0.144 37.280 38.460 -1.726 0.000 0.999 199 Y HN 0.332 nan 8.280 nan 0.000 0.541 200 H N -1.607 117.391 119.070 -0.120 0.000 2.457 200 H HA -0.127 4.425 4.556 -0.007 0.000 0.294 200 H C 2.214 177.460 175.328 -0.136 0.000 1.064 200 H CA 1.556 57.634 56.048 0.050 0.000 1.330 200 H CB 0.193 30.069 29.762 0.190 0.000 1.395 200 H HN 0.170 nan 8.280 nan 0.000 0.541 201 S N -0.194 115.496 115.700 -0.016 0.000 2.377 201 S HA -0.070 4.396 4.470 -0.007 0.000 0.223 201 S C 1.958 176.481 174.600 -0.129 0.000 1.030 201 S CA 0.827 59.001 58.200 -0.045 0.000 0.970 201 S CB 0.055 63.257 63.200 0.004 0.000 0.830 201 S HN 0.254 nan 8.310 nan 0.000 0.473 202 I N 2.133 122.544 120.570 -0.265 0.000 2.876 202 I HA -0.044 4.121 4.170 -0.007 0.000 0.264 202 I C 2.135 178.089 176.117 -0.273 0.000 1.204 202 I CA 0.594 61.682 61.300 -0.353 0.000 1.485 202 I CB -0.264 37.396 38.000 -0.566 0.000 1.103 202 I HN 0.267 nan 8.210 nan 0.000 0.446 203 S N 0.310 115.890 115.700 -0.199 0.000 2.402 203 S HA 0.127 4.592 4.470 -0.007 0.000 0.229 203 S C -1.309 173.253 174.600 -0.064 0.000 1.021 203 S CA -0.246 57.894 58.200 -0.101 0.000 0.974 203 S CB -2.017 61.193 63.200 0.017 0.000 0.800 203 S HN 0.255 nan 8.310 nan 0.000 0.484 204 P HA 0.189 nan 4.420 nan 0.000 0.271 204 P C 0.686 177.968 177.300 -0.031 0.000 1.244 204 P CA 0.188 63.281 63.100 -0.012 0.000 0.793 204 P CB 0.255 31.956 31.700 0.002 0.000 0.984 205 T N -0.780 113.774 114.554 -0.001 0.000 2.809 205 T HA 0.070 4.416 4.350 -0.007 0.000 0.260 205 T C 0.852 175.535 174.700 -0.028 0.000 1.039 205 T CA 1.113 63.209 62.100 -0.006 0.000 1.141 205 T CB -0.090 68.794 68.868 0.027 0.000 0.869 205 T HN 0.226 nan 8.240 nan 0.000 0.437 206 I N 1.866 122.408 120.570 -0.047 0.000 2.436 206 I HA 0.411 4.577 4.170 -0.007 0.000 0.289 206 I C -1.222 174.823 176.117 -0.120 0.000 1.010 206 I CA -1.224 59.994 61.300 -0.138 0.000 1.098 206 I CB 1.646 39.480 38.000 -0.277 0.000 1.266 206 I HN 0.067 nan 8.210 nan 0.000 0.434 207 L N 7.048 128.214 121.223 -0.095 0.000 2.295 207 L HA 0.449 4.784 4.340 -0.007 0.000 0.281 207 L C -0.233 176.612 176.870 -0.041 0.000 1.018 207 L CA -0.125 54.703 54.840 -0.020 0.000 0.841 207 L CB 0.919 43.046 42.059 0.115 0.000 1.218 207 L HN 0.253 nan 8.230 nan 0.000 0.424 208 I N 3.039 123.545 120.570 -0.107 0.000 2.339 208 I HA 0.632 4.798 4.170 -0.007 0.000 0.290 208 I C 0.459 176.431 176.117 -0.243 0.000 0.994 208 I CA -0.592 60.649 61.300 -0.099 0.000 1.191 208 I CB 1.258 39.217 38.000 -0.068 0.000 1.343 208 I HN 0.577 nan 8.210 nan 0.000 0.458 209 A N 6.294 128.909 122.820 -0.341 0.000 2.320 209 A HA 0.457 4.773 4.320 -0.007 0.000 0.334 209 A C -0.381 176.998 177.584 -0.342 0.000 1.147 209 A CA -0.545 51.123 52.037 -0.615 0.000 0.820 209 A CB 0.909 19.026 19.000 -1.471 0.000 1.218 209 A HN 0.782 nan 8.150 nan 0.000 0.482 210 H N 1.315 120.146 119.070 -0.398 0.000 2.582 210 H HA 0.073 4.625 4.556 -0.007 0.000 0.345 210 H C 1.351 176.584 175.328 -0.159 0.000 1.104 210 H CA 0.655 56.585 56.048 -0.197 0.000 1.390 210 H CB 1.290 30.991 29.762 -0.102 0.000 1.461 210 H HN 0.897 nan 8.280 nan 0.000 0.551 211 Q N 2.777 122.345 119.800 -0.387 0.000 2.268 211 Q HA -0.170 4.165 4.340 -0.007 0.000 0.210 211 Q C -0.070 175.947 176.000 0.029 0.000 0.988 211 Q CA 2.000 57.688 55.803 -0.192 0.000 0.883 211 Q CB 0.195 28.787 28.738 -0.243 0.000 0.911 211 Q HN 0.566 nan 8.270 nan 0.000 0.430 212 D N 0.214 120.783 120.400 0.282 0.000 2.398 212 D HA 0.274 4.910 4.640 -0.007 0.000 0.210 212 D C 0.090 176.503 176.300 0.188 0.000 1.094 212 D CA 0.413 54.559 54.000 0.243 0.000 0.839 212 D CB 0.447 41.403 40.800 0.259 0.000 0.963 212 D HN 0.384 nan 8.370 nan 0.000 0.506 213 A N 1.383 124.309 122.820 0.175 0.000 2.313 213 A HA 0.488 4.804 4.320 -0.007 0.000 0.261 213 A C 0.313 178.007 177.584 0.184 0.000 1.090 213 A CA -0.329 51.769 52.037 0.102 0.000 0.807 213 A CB 0.235 19.225 19.000 -0.018 0.000 1.055 213 A HN 0.285 nan 8.150 nan 0.000 0.492 214 N N -1.402 117.429 118.700 0.217 0.000 2.396 214 N HA 0.606 5.342 4.740 -0.007 0.000 0.275 214 N C -0.976 174.718 175.510 0.307 0.000 1.218 214 N CA -0.663 52.584 53.050 0.329 0.000 0.812 214 N CB 1.325 39.935 38.487 0.205 0.000 1.592 214 N HN 0.766 nan 8.380 nan 0.000 0.480 215 M N -0.298 119.515 119.600 0.355 0.000 2.393 215 M HA 0.969 5.445 4.480 -0.007 0.000 0.299 215 M C -1.666 174.715 176.300 0.134 0.000 1.103 215 M CA -0.839 54.560 55.300 0.164 0.000 0.910 215 M CB 2.422 35.073 32.600 0.085 0.000 1.659 215 M HN 0.774 nan 8.290 nan 0.000 0.445 216 A N 2.248 125.102 122.820 0.057 0.000 2.612 216 A HA 0.642 4.957 4.320 -0.007 0.000 0.293 216 A C 0.201 177.789 177.584 0.007 0.000 1.075 216 A CA -0.770 51.308 52.037 0.068 0.000 0.680 216 A CB 1.276 20.325 19.000 0.081 0.000 1.279 216 A HN 0.750 nan 8.150 nan 0.000 0.411 217 V N 0.638 120.563 119.914 0.019 0.000 2.324 217 V HA 0.167 4.283 4.120 -0.007 0.000 0.250 217 V C 1.458 177.597 176.094 0.074 0.000 1.060 217 V CA 2.513 64.850 62.300 0.061 0.000 1.042 217 V CB -0.839 31.031 31.823 0.080 0.000 0.650 217 V HN 1.577 nan 8.190 nan 0.000 0.450 252 V N 2.251 122.167 119.914 0.004 0.000 2.800 252 V HA 0.019 4.135 4.120 -0.007 0.000 0.299 252 V C -1.516 174.583 176.094 0.008 0.000 1.151 252 V CA -0.471 61.831 62.300 0.003 0.000 1.297 252 V CB -0.424 31.399 31.823 0.001 0.000 0.835 252 V HN 0.638 nan 8.190 nan 0.000 0.484 253 P HA 0.407 nan 4.420 nan 0.000 0.271 253 P C -0.108 177.203 177.300 0.019 0.000 1.218 253 P CA -0.260 62.849 63.100 0.015 0.000 0.780 253 P CB 0.532 32.239 31.700 0.012 0.000 0.901 254 A N 4.509 127.347 122.820 0.031 0.000 2.567 254 A HA 0.219 4.535 4.320 -0.007 0.000 0.240 254 A C -1.927 175.678 177.584 0.036 0.000 1.053 254 A CA -0.668 51.393 52.037 0.039 0.000 0.755 254 A CB -1.403 17.630 19.000 0.054 0.000 0.978 254 A HN 0.421 nan 8.150 nan 0.000 0.507 255 P HA 0.233 nan 4.420 nan 0.000 0.264 255 P C 0.882 178.203 177.300 0.035 0.000 1.183 255 P CA 1.825 64.933 63.100 0.014 0.000 0.763 255 P CB 0.443 32.155 31.700 0.020 0.000 0.807 256 G N 1.620 110.399 108.800 -0.035 0.000 2.225 256 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.264 256 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.264 256 G C 0.325 175.291 174.900 0.109 0.000 1.060 256 G CA -0.037 45.031 45.100 -0.053 0.000 0.833 256 G HN 0.530 nan 8.290 nan 0.000 0.498 257 S N -1.514 114.225 115.700 0.065 0.000 2.641 257 S HA 0.440 4.906 4.470 -0.007 0.000 0.261 257 S C 1.935 176.666 174.600 0.219 0.000 1.257 257 S CA -0.288 58.019 58.200 0.178 0.000 0.983 257 S CB 1.522 64.787 63.200 0.110 0.000 0.990 257 S HN 0.494 nan 8.310 nan 0.000 0.572 258 V N 2.925 123.038 119.914 0.331 0.000 2.278 258 V HA -0.154 3.962 4.120 -0.007 0.000 0.251 258 V C -1.042 175.169 176.094 0.195 0.000 1.062 258 V CA 1.927 64.445 62.300 0.364 0.000 1.038 258 V CB -1.857 30.096 31.823 0.216 0.000 0.646 258 V HN 0.678 nan 8.190 nan 0.000 0.447 259 P HA -0.135 nan 4.420 nan 0.000 0.220 259 P C 1.461 178.738 177.300 -0.039 0.000 1.144 259 P CA 1.394 64.516 63.100 0.038 0.000 0.800 259 P CB 0.015 31.721 31.700 0.009 0.000 0.772 260 I N -2.239 118.263 120.570 -0.113 0.000 2.681 260 I HA -0.045 4.121 4.170 -0.007 0.000 0.247 260 I C 2.039 177.903 176.117 -0.421 0.000 1.091 260 I CA 1.318 62.434 61.300 -0.307 0.000 1.442 260 I CB -1.571 36.162 38.000 -0.445 0.000 1.219 260 I HN 0.057 nan 8.210 nan 0.000 0.451 261 H N -1.115 117.741 119.070 -0.358 0.000 2.548 261 H HA -0.002 4.550 4.556 -0.006 0.000 0.265 261 H C 1.599 176.665 175.328 -0.437 0.000 0.969 261 H CA 0.584 56.214 56.048 -0.697 0.000 1.155 261 H CB 0.397 29.325 29.762 -1.390 0.000 1.394 261 H HN 0.322 nan 8.280 nan 0.000 0.570 262 Y N 1.025 121.281 120.300 -0.074 0.000 2.284 262 Y HA 0.009 4.555 4.550 -0.007 0.000 0.293 262 Y C 1.978 177.858 175.900 -0.034 0.000 1.140 262 Y CA 0.696 58.837 58.100 0.067 0.000 1.153 262 Y CB 0.310 38.882 38.460 0.185 0.000 1.114 262 Y HN -0.039 nan 8.280 nan 0.000 0.521 263 D N -0.138 120.289 120.400 0.045 0.000 2.149 263 D HA -0.124 4.512 4.640 -0.007 0.000 0.201 263 D C 1.528 177.736 176.300 -0.154 0.000 0.972 263 D CA 1.315 55.286 54.000 -0.049 0.000 0.835 263 D CB 0.299 41.123 40.800 0.040 0.000 0.966 263 D HN 0.467 nan 8.370 nan 0.000 0.476 264 E N 0.269 120.353 120.200 -0.194 0.000 2.067 264 E HA -0.047 4.299 4.350 -0.007 0.000 0.194 264 E C 2.410 178.823 176.600 -0.312 0.000 0.950 264 E CA 0.947 57.208 56.400 -0.232 0.000 0.872 264 E CB -0.873 28.683 29.700 -0.239 0.000 0.877 264 E HN 0.263 nan 8.360 nan 0.000 0.470 265 T N -1.576 112.701 114.554 -0.461 0.000 2.821 265 T HA 0.020 4.366 4.350 -0.007 0.000 0.267 265 T C 1.626 175.976 174.700 -0.584 0.000 1.046 265 T CA 1.583 63.236 62.100 -0.744 0.000 1.139 265 T CB -0.360 67.648 68.868 -1.433 0.000 0.871 265 T HN 0.407 nan 8.240 nan 0.000 0.454 266 G N 0.516 109.088 108.800 -0.380 0.000 2.143 266 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.248 266 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.248 266 G C 0.531 175.457 174.900 0.044 0.000 0.991 266 G CA 0.302 45.286 45.100 -0.195 0.000 0.689 266 G HN 0.446 nan 8.290 nan 0.000 0.522 267 F N 0.127 120.023 119.950 -0.091 0.000 2.146 267 F HA 0.283 4.807 4.527 -0.005 0.000 0.298 267 F C 1.697 177.522 175.800 0.041 0.000 1.096 267 F CA -0.266 57.670 58.000 -0.107 0.000 1.275 267 F CB -0.840 37.991 39.000 -0.281 0.000 1.008 267 F HN 0.151 nan 8.300 nan 0.000 0.480 268 F N 1.810 121.888 119.950 0.214 0.000 2.506 268 F HA 0.137 4.659 4.527 -0.008 0.000 0.369 268 F C 1.753 177.671 175.800 0.196 0.000 1.114 268 F CA -0.584 57.525 58.000 0.181 0.000 1.121 268 F CB -0.319 38.832 39.000 0.251 0.000 1.104 268 F HN -0.045 nan 8.300 nan 0.000 0.564 269 R N 1.711 122.395 120.500 0.307 0.000 2.093 269 R HA 0.040 4.376 4.340 -0.007 0.000 0.224 269 R C -0.155 176.325 176.300 0.300 0.000 1.101 269 R CA 1.097 57.329 56.100 0.219 0.000 0.979 269 R CB 0.362 30.726 30.300 0.106 0.000 0.877 269 R HN 0.673 nan 8.270 nan 0.000 0.441 270 E N -0.345 120.005 120.200 0.251 0.000 2.340 270 E HA 0.352 4.698 4.350 -0.007 0.000 0.273 270 E C -1.742 174.859 176.600 0.002 0.000 0.891 270 E CA -0.888 55.611 56.400 0.164 0.000 0.757 270 E CB 3.081 32.912 29.700 0.219 0.000 1.231 270 E HN -0.118 nan 8.360 nan 0.000 0.439 271 V N 2.595 122.332 119.914 -0.296 0.000 2.680 271 V HA 0.483 4.599 4.120 -0.007 0.000 0.309 271 V C -1.362 174.413 176.094 -0.532 0.000 1.052 271 V CA -0.689 61.389 62.300 -0.370 0.000 0.908 271 V CB 1.133 32.645 31.823 -0.517 0.000 1.001 271 V HN 0.586 nan 8.190 nan 0.000 0.431 272 Y N 1.355 121.505 120.300 -0.251 0.000 2.545 272 Y HA 0.338 4.884 4.550 -0.007 0.000 0.348 272 Y C 1.143 176.847 175.900 -0.327 0.000 1.002 272 Y CA -0.656 57.313 58.100 -0.219 0.000 1.039 272 Y CB 2.220 40.593 38.460 -0.146 0.000 1.271 272 Y HN 0.545 nan 8.280 nan 0.000 0.467 273 Q N 1.018 120.762 119.800 -0.092 0.000 2.124 273 Q HA -0.145 4.191 4.340 -0.007 0.000 0.202 273 Q C -0.406 175.424 176.000 -0.283 0.000 0.977 273 Q CA 1.654 57.348 55.803 -0.182 0.000 0.850 273 Q CB 0.020 28.719 28.738 -0.064 0.000 0.901 273 Q HN 0.774 nan 8.270 nan 0.000 0.429 274 N N -2.379 116.259 118.700 -0.104 0.000 2.732 274 N HA 0.107 4.843 4.740 -0.007 0.000 0.259 274 N C -0.819 174.850 175.510 0.265 0.000 1.402 274 N CA -0.529 52.597 53.050 0.127 0.000 0.829 274 N CB 0.583 39.139 38.487 0.116 0.000 1.495 274 N HN -0.349 nan 8.380 nan 0.000 0.511 275 D N -0.016 120.610 120.400 0.376 0.000 2.133 275 D HA -0.111 4.525 4.640 -0.007 0.000 0.195 275 D C 1.444 177.857 176.300 0.189 0.000 0.997 275 D CA 1.466 55.697 54.000 0.386 0.000 0.840 275 D CB -0.094 40.769 40.800 0.104 0.000 0.947 275 D HN 0.501 nan 8.370 nan 0.000 0.452 276 L N -0.092 121.174 121.223 0.072 0.000 2.141 276 L HA -0.025 4.311 4.340 -0.007 0.000 0.209 276 L C 2.489 179.315 176.870 -0.074 0.000 1.094 276 L CA 1.162 55.998 54.840 -0.006 0.000 0.763 276 L CB -0.603 41.447 42.059 -0.015 0.000 0.908 276 L HN 0.124 nan 8.230 nan 0.000 0.437 277 G N -0.437 108.318 108.800 -0.075 0.000 2.402 277 G HA2 -0.172 3.784 3.960 -0.007 0.000 0.216 277 G HA3 -0.172 3.784 3.960 -0.007 0.000 0.216 277 G C 1.596 176.051 174.900 -0.742 0.000 1.162 277 G CA 0.756 45.708 45.100 -0.247 0.000 0.777 277 G HN 0.168 nan 8.290 nan 0.000 0.539 278 V N 1.705 121.392 119.914 -0.378 0.000 2.295 278 V HA -0.158 3.958 4.120 -0.007 0.000 0.246 278 V C 2.816 178.737 176.094 -0.289 0.000 1.049 278 V CA 1.202 63.285 62.300 -0.362 0.000 1.024 278 V CB -0.365 31.352 31.823 -0.176 0.000 0.648 278 V HN 0.285 nan 8.190 nan 0.000 0.447 279 I N 0.438 120.933 120.570 -0.125 0.000 2.208 279 I HA -0.239 3.927 4.170 -0.007 0.000 0.245 279 I C 2.268 178.291 176.117 -0.157 0.000 1.097 279 I CA 1.883 63.131 61.300 -0.087 0.000 1.363 279 I CB -1.212 36.761 38.000 -0.046 0.000 1.051 279 I HN 0.377 nan 8.210 nan 0.000 0.413 280 D N 0.735 120.995 120.400 -0.233 0.000 2.178 280 D HA -0.081 4.555 4.640 -0.007 0.000 0.202 280 D C 2.245 178.396 176.300 -0.248 0.000 0.974 280 D CA 1.306 55.177 54.000 -0.216 0.000 0.841 280 D CB -0.364 40.322 40.800 -0.190 0.000 0.953 280 D HN 0.370 nan 8.370 nan 0.000 0.478 281 G N 1.066 109.590 108.800 -0.459 0.000 2.421 281 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.216 281 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.216 281 G C 1.798 176.707 174.900 0.015 0.000 1.171 281 G CA 0.286 45.253 45.100 -0.223 0.000 0.775 281 G HN 0.254 nan 8.290 nan 0.000 0.543 282 I N 0.446 120.978 120.570 -0.062 0.000 2.163 282 I HA -0.192 3.974 4.170 -0.007 0.000 0.243 282 I C 2.828 178.939 176.117 -0.009 0.000 1.085 282 I CA 1.324 62.624 61.300 0.000 0.000 1.347 282 I CB -0.173 37.816 38.000 -0.019 0.000 1.044 282 I HN 0.117 nan 8.210 nan 0.000 0.408 283 K N 0.639 121.000 120.400 -0.065 0.000 2.103 283 K HA -0.262 4.054 4.320 -0.007 0.000 0.207 283 K C 2.178 178.695 176.600 -0.138 0.000 1.048 283 K CA 1.478 57.714 56.287 -0.085 0.000 0.930 283 K CB -0.184 32.261 32.500 -0.092 0.000 0.716 283 K HN 0.259 nan 8.250 nan 0.000 0.444 284 K N 0.295 120.581 120.400 -0.189 0.000 2.002 284 K HA -0.170 4.146 4.320 -0.007 0.000 0.209 284 K C 1.981 178.071 176.600 -0.850 0.000 1.048 284 K CA 1.496 57.529 56.287 -0.423 0.000 0.930 284 K CB -0.146 32.135 32.500 -0.365 0.000 0.714 284 K HN 0.085 nan 8.250 nan 0.000 0.438 285 Y N 1.079 121.044 120.300 -0.557 0.000 2.224 285 Y HA -0.141 4.404 4.550 -0.008 0.000 0.289 285 Y C 2.090 177.869 175.900 -0.202 0.000 1.146 285 Y CA 1.215 59.041 58.100 -0.457 0.000 1.182 285 Y CB -0.107 38.275 38.460 -0.129 0.000 0.983 285 Y HN 0.054 nan 8.280 nan 0.000 0.524 286 I N -0.509 120.055 120.570 -0.009 0.000 2.226 286 I HA -0.336 3.830 4.170 -0.007 0.000 0.245 286 I C 2.513 178.630 176.117 0.000 0.000 1.100 286 I CA 1.686 62.998 61.300 0.019 0.000 1.374 286 I CB -0.608 37.399 38.000 0.011 0.000 1.057 286 I HN 0.255 nan 8.210 nan 0.000 0.413 287 S N 0.449 116.098 115.700 -0.085 0.000 2.440 287 S HA -0.203 4.263 4.470 -0.007 0.000 0.238 287 S C 1.891 176.569 174.600 0.129 0.000 1.010 287 S CA 1.003 59.192 58.200 -0.018 0.000 0.972 287 S CB -0.599 62.566 63.200 -0.058 0.000 0.774 287 S HN 0.399 nan 8.310 nan 0.000 0.501 288 Y N 1.624 121.919 120.300 -0.009 0.000 2.561 288 Y HA 0.438 4.983 4.550 -0.008 0.000 0.291 288 Y C 1.085 177.000 175.900 0.024 0.000 1.141 288 Y CA -1.229 56.865 58.100 -0.009 0.000 1.303 288 Y CB -0.817 37.628 38.460 -0.025 0.000 1.015 288 Y HN 0.274 nan 8.280 nan 0.000 0.547 289 L N 3.010 124.347 121.223 0.191 0.000 2.395 289 L HA 0.226 4.562 4.340 -0.007 0.000 0.269 289 L C -1.918 175.011 176.870 0.098 0.000 1.133 289 L CA -1.959 52.965 54.840 0.140 0.000 0.812 289 L CB 0.363 42.497 42.059 0.126 0.000 1.125 289 L HN -0.116 nan 8.230 nan 0.000 0.452 290 P HA 0.327 nan 4.420 nan 0.000 0.275 290 P C -1.249 176.086 177.300 0.058 0.000 1.227 290 P CA -0.246 62.875 63.100 0.036 0.000 0.781 290 P CB 1.471 33.186 31.700 0.025 0.000 0.906 291 A N 2.709 125.542 122.820 0.021 0.000 2.555 291 A HA 0.471 4.787 4.320 -0.007 0.000 0.297 291 A C -1.450 176.161 177.584 0.044 0.000 1.060 291 A CA -0.630 51.464 52.037 0.096 0.000 0.710 291 A CB 0.512 19.592 19.000 0.134 0.000 1.282 291 A HN 0.367 nan 8.150 nan 0.000 0.399 292 Y N 1.691 122.054 120.300 0.105 0.000 2.397 292 Y HA 0.184 4.728 4.550 -0.011 0.000 0.335 292 Y C 1.275 177.243 175.900 0.114 0.000 1.213 292 Y CA 0.796 58.942 58.100 0.077 0.000 1.391 292 Y CB 0.704 39.263 38.460 0.165 0.000 1.293 292 Y HN 0.737 nan 8.280 nan 0.000 0.557 293 N N 3.120 121.971 118.700 0.251 0.000 2.420 293 N HA -0.001 4.734 4.740 -0.007 0.000 0.262 293 N C 0.546 176.235 175.510 0.298 0.000 1.144 293 N CA 0.340 53.526 53.050 0.226 0.000 0.952 293 N CB 0.590 39.176 38.487 0.165 0.000 1.081 293 N HN 0.786 nan 8.380 nan 0.000 0.480 294 L N 2.429 123.816 121.223 0.274 0.000 2.261 294 L HA -0.170 4.166 4.340 -0.007 0.000 0.216 294 L C 1.981 178.983 176.870 0.220 0.000 1.114 294 L CA 0.819 55.825 54.840 0.277 0.000 0.777 294 L CB -0.233 41.955 42.059 0.215 0.000 0.910 294 L HN 0.578 nan 8.230 nan 0.000 0.440 295 E N 0.534 120.854 120.200 0.200 0.000 2.171 295 E HA -0.305 4.040 4.350 -0.007 0.000 0.197 295 E C 1.908 178.602 176.600 0.157 0.000 0.997 295 E CA 1.454 57.965 56.400 0.186 0.000 0.810 295 E CB -0.368 29.426 29.700 0.157 0.000 0.738 295 E HN 0.442 nan 8.360 nan 0.000 0.467 296 F N -0.842 119.090 119.950 -0.030 0.000 2.154 296 F HA -0.177 4.346 4.527 -0.007 0.000 0.301 296 F C 1.490 177.056 175.800 -0.389 0.000 1.087 296 F CA 1.619 59.478 58.000 -0.234 0.000 1.274 296 F CB -0.117 38.681 39.000 -0.336 0.000 1.009 296 F HN 0.075 nan 8.300 nan 0.000 0.485 297 F N -0.397 119.625 119.950 0.120 0.000 2.731 297 F HA 0.223 4.745 4.527 -0.007 0.000 0.298 297 F C 1.123 176.774 175.800 -0.248 0.000 1.106 297 F CA -0.372 57.569 58.000 -0.098 0.000 1.329 297 F CB -0.126 38.757 39.000 -0.195 0.000 1.100 297 F HN -0.452 nan 8.300 nan 0.000 0.592 298 R N 0.841 121.336 120.500 -0.008 0.000 2.679 298 R HA 0.107 4.443 4.340 -0.007 0.000 0.268 298 R C 0.976 177.178 176.300 -0.162 0.000 1.044 298 R CA 0.262 56.290 56.100 -0.119 0.000 1.105 298 R CB 0.911 31.186 30.300 -0.042 0.000 0.989 298 R HN 0.089 nan 8.270 nan 0.000 0.447 299 V N -2.546 117.149 119.914 -0.365 0.000 3.528 299 V HA 0.286 4.401 4.120 -0.007 0.000 0.294 299 V C -0.007 175.715 176.094 -0.620 0.000 1.404 299 V CA 0.125 62.227 62.300 -0.329 0.000 1.065 299 V CB 0.122 31.722 31.823 -0.373 0.000 0.904 299 V HN 0.614 nan 8.190 nan 0.000 0.435 300 D N -0.968 118.769 120.400 -1.106 0.000 2.683 300 D HA 0.257 4.893 4.640 -0.007 0.000 0.246 300 D C -0.689 175.156 176.300 -0.758 0.000 1.238 300 D CA -0.160 53.263 54.000 -0.961 0.000 0.759 300 D CB 2.141 42.752 40.800 -0.315 0.000 1.349 300 D HN 0.026 nan 8.370 nan 0.000 0.426 301 T N 2.917 117.290 114.554 -0.302 0.000 2.908 301 T HA 0.255 4.601 4.350 -0.007 0.000 0.301 301 T C -2.243 172.438 174.700 -0.032 0.000 1.019 301 T CA -0.340 61.754 62.100 -0.011 0.000 1.152 301 T CB 0.601 69.529 68.868 0.100 0.000 0.966 301 T HN 0.123 nan 8.240 nan 0.000 0.540 302 P HA 0.156 nan 4.420 nan 0.000 0.262 302 P C -0.479 176.844 177.300 0.037 0.000 1.182 302 P CA 0.208 63.321 63.100 0.022 0.000 0.761 302 P CB 0.380 32.109 31.700 0.049 0.000 0.795 303 K N 1.932 122.357 120.400 0.042 0.000 2.468 303 K HA 0.657 4.972 4.320 -0.007 0.000 0.252 303 K C -0.438 176.197 176.600 0.059 0.000 0.932 303 K CA -0.925 55.393 56.287 0.051 0.000 0.794 303 K CB 2.409 34.940 32.500 0.051 0.000 1.241 303 K HN 0.394 nan 8.250 nan 0.000 0.428 304 A N 3.498 126.351 122.820 0.055 0.000 2.466 304 A HA 0.285 4.601 4.320 -0.007 0.000 0.238 304 A C -2.257 175.362 177.584 0.058 0.000 1.074 304 A CA -0.765 51.304 52.037 0.053 0.000 0.774 304 A CB -0.503 18.525 19.000 0.047 0.000 1.015 304 A HN 0.370 nan 8.150 nan 0.000 0.498 305 P HA 0.061 nan 4.420 nan 0.000 0.269 305 P C 0.273 177.607 177.300 0.057 0.000 1.217 305 P CA 0.022 63.160 63.100 0.063 0.000 0.783 305 P CB 0.401 32.129 31.700 0.046 0.000 0.898 306 Q N 0.239 120.077 119.800 0.062 0.000 2.331 306 Q HA 0.061 4.397 4.340 -0.007 0.000 0.203 306 Q C 0.008 176.036 176.000 0.047 0.000 0.944 306 Q CA 0.738 56.573 55.803 0.053 0.000 0.892 306 Q CB 0.065 28.836 28.738 0.055 0.000 0.983 306 Q HN 0.363 nan 8.270 nan 0.000 0.482 307 L N 2.128 123.379 121.223 0.047 0.000 2.334 307 L HA 0.444 4.780 4.340 -0.007 0.000 0.276 307 L C -2.299 174.592 176.870 0.036 0.000 1.014 307 L CA -2.226 52.639 54.840 0.041 0.000 0.815 307 L CB 0.850 42.935 42.059 0.044 0.000 1.268 307 L HN -0.095 nan 8.230 nan 0.000 0.428 308 P HA 0.152 nan 4.420 nan 0.000 0.275 308 P C 0.200 177.517 177.300 0.029 0.000 1.227 308 P CA -0.347 62.774 63.100 0.036 0.000 0.781 308 P CB 1.166 32.892 31.700 0.043 0.000 0.906 309 A N 2.511 125.344 122.820 0.021 0.000 2.015 309 A HA -0.189 4.126 4.320 -0.007 0.000 0.219 309 A C 2.104 179.691 177.584 0.005 0.000 1.163 309 A CA 1.657 53.689 52.037 -0.009 0.000 0.646 309 A CB -1.127 17.861 19.000 -0.019 0.000 0.806 309 A HN 0.607 nan 8.150 nan 0.000 0.448 310 E N 0.781 121.035 120.200 0.090 0.000 2.209 310 E HA -0.213 4.132 4.350 -0.007 0.000 0.196 310 E C 0.925 177.649 176.600 0.206 0.000 0.993 310 E CA 1.533 58.068 56.400 0.225 0.000 0.819 310 E CB -0.215 29.591 29.700 0.178 0.000 0.745 310 E HN 0.553 nan 8.360 nan 0.000 0.477 311 D N 0.014 120.468 120.400 0.091 0.000 2.263 311 D HA -0.134 4.502 4.640 -0.007 0.000 0.208 311 D C 1.784 178.097 176.300 0.022 0.000 0.971 311 D CA 0.585 54.623 54.000 0.064 0.000 0.867 311 D CB -0.132 40.692 40.800 0.040 0.000 0.929 311 D HN 0.324 nan 8.370 nan 0.000 0.492 312 L N -0.226 120.963 121.223 -0.057 0.000 2.127 312 L HA -0.213 4.123 4.340 -0.007 0.000 0.211 312 L C 2.060 178.823 176.870 -0.178 0.000 1.089 312 L CA 0.931 55.671 54.840 -0.167 0.000 0.757 312 L CB -0.491 41.406 42.059 -0.270 0.000 0.899 312 L HN 0.069 nan 8.230 nan 0.000 0.434 313 Y N -0.621 119.655 120.300 -0.041 0.000 2.403 313 Y HA -0.205 4.341 4.550 -0.006 0.000 0.291 313 Y C 2.699 178.578 175.900 -0.035 0.000 1.143 313 Y CA 1.257 59.336 58.100 -0.036 0.000 1.257 313 Y CB -0.300 38.149 38.460 -0.017 0.000 0.984 313 Y HN 0.135 nan 8.280 nan 0.000 0.550 314 S N -1.013 114.750 115.700 0.105 0.000 2.502 314 S HA 0.075 4.541 4.470 -0.007 0.000 0.228 314 S C 1.919 176.524 174.600 0.009 0.000 1.061 314 S CA 0.204 58.437 58.200 0.055 0.000 0.935 314 S CB 0.003 63.236 63.200 0.056 0.000 0.809 314 S HN 0.287 nan 8.310 nan 0.000 0.510 315 I N 1.663 122.221 120.570 -0.021 0.000 2.163 315 I HA -0.036 4.130 4.170 -0.007 0.000 0.240 315 I C 0.274 176.287 176.117 -0.173 0.000 1.081 315 I CA 1.071 62.342 61.300 -0.048 0.000 1.353 315 I CB -0.151 37.826 38.000 -0.039 0.000 1.054 315 I HN 0.136 nan 8.210 nan 0.000 0.407 316 I N 2.998 123.396 120.570 -0.286 0.000 2.347 316 I HA 0.123 4.289 4.170 -0.007 0.000 0.294 316 I C -2.297 173.670 176.117 -0.250 0.000 1.090 316 I CA -1.714 59.291 61.300 -0.492 0.000 1.314 316 I CB 0.126 37.846 38.000 -0.467 0.000 1.423 316 I HN -0.149 nan 8.210 nan 0.000 0.503 317 P HA 0.163 nan 4.420 nan 0.000 0.282 317 P C 0.560 177.846 177.300 -0.022 0.000 1.262 317 P CA -0.450 62.625 63.100 -0.042 0.000 0.773 317 P CB 0.807 32.528 31.700 0.036 0.000 0.879 318 M N 0.774 120.373 119.600 -0.002 0.000 2.374 318 M HA -0.073 4.403 4.480 -0.007 0.000 0.264 318 M C 0.701 177.018 176.300 0.029 0.000 1.067 318 M CA 1.037 56.346 55.300 0.015 0.000 1.103 318 M CB -1.095 31.519 32.600 0.024 0.000 1.402 318 M HN 0.355 nan 8.290 nan 0.000 0.444 319 N N 2.155 120.875 118.700 0.032 0.000 2.400 319 N HA -0.026 4.710 4.740 -0.007 0.000 0.267 319 N C 0.628 176.170 175.510 0.053 0.000 1.208 319 N CA 0.230 53.303 53.050 0.039 0.000 0.951 319 N CB 0.656 39.165 38.487 0.037 0.000 1.227 319 N HN 0.187 nan 8.380 nan 0.000 0.488 320 Q N 2.505 122.339 119.800 0.057 0.000 2.439 320 Q HA -0.074 4.261 4.340 -0.007 0.000 0.211 320 Q C 0.729 176.772 176.000 0.072 0.000 0.978 320 Q CA 0.977 56.824 55.803 0.074 0.000 0.897 320 Q CB 0.211 29.000 28.738 0.085 0.000 0.956 320 Q HN 0.612 nan 8.270 nan 0.000 0.483 321 K N -0.251 120.183 120.400 0.056 0.000 2.314 321 K HA 0.074 4.390 4.320 -0.007 0.000 0.198 321 K C 0.560 177.192 176.600 0.054 0.000 1.045 321 K CA 0.016 56.332 56.287 0.047 0.000 0.988 321 K CB 0.474 32.993 32.500 0.032 0.000 0.783 321 K HN -0.038 nan 8.250 nan 0.000 0.484 322 R N 2.165 122.705 120.500 0.067 0.000 2.390 322 R HA 0.178 4.514 4.340 -0.007 0.000 0.291 322 R C -2.339 174.032 176.300 0.118 0.000 1.070 322 R CA -1.527 54.620 56.100 0.078 0.000 1.014 322 R CB 0.518 30.864 30.300 0.076 0.000 1.007 322 R HN 0.068 nan 8.270 nan 0.000 0.466 323 P HA 0.285 nan 4.420 nan 0.000 0.281 323 P C -1.367 176.033 177.300 0.166 0.000 1.281 323 P CA -0.268 62.873 63.100 0.069 0.000 0.811 323 P CB 0.728 32.424 31.700 -0.007 0.000 1.154 324 Y N -3.331 116.971 120.300 0.003 0.000 2.670 324 Y HA 0.554 5.100 4.550 -0.007 0.000 0.334 324 Y C -1.277 174.624 175.900 0.001 0.000 1.185 324 Y CA -1.370 56.732 58.100 0.004 0.000 1.053 324 Y CB 0.310 38.769 38.460 -0.001 0.000 1.298 324 Y HN 0.104 nan 8.280 nan 0.000 0.459 325 D N 1.744 122.225 120.400 0.135 0.000 2.380 325 D HA 0.130 4.766 4.640 -0.007 0.000 0.230 325 D C 0.610 176.975 176.300 0.109 0.000 1.154 325 D CA -0.197 53.841 54.000 0.062 0.000 0.859 325 D CB 1.194 42.069 40.800 0.124 0.000 1.045 325 D HN 0.706 nan 8.370 nan 0.000 0.495 326 I N 4.676 125.184 120.570 -0.103 0.000 2.335 326 I HA -0.258 3.908 4.170 -0.007 0.000 0.251 326 I C 1.230 177.286 176.117 -0.101 0.000 1.129 326 I CA 1.543 62.794 61.300 -0.081 0.000 1.402 326 I CB -0.356 37.481 38.000 -0.272 0.000 1.069 326 I HN 0.520 nan 8.210 nan 0.000 0.424 327 Y N 0.659 120.928 120.300 -0.053 0.000 2.256 327 Y HA -0.231 4.315 4.550 -0.007 0.000 0.288 327 Y C 2.436 178.319 175.900 -0.029 0.000 1.155 327 Y CA 1.268 59.316 58.100 -0.086 0.000 1.203 327 Y CB -0.303 38.118 38.460 -0.066 0.000 0.980 327 Y HN 0.214 nan 8.280 nan 0.000 0.530 328 E N -0.412 119.886 120.200 0.163 0.000 2.208 328 E HA -0.118 4.228 4.350 -0.007 0.000 0.193 328 E C 2.316 178.962 176.600 0.077 0.000 0.988 328 E CA 0.911 57.380 56.400 0.114 0.000 0.828 328 E CB -0.304 29.463 29.700 0.112 0.000 0.763 328 E HN 0.347 nan 8.360 nan 0.000 0.478 329 V N 1.344 121.303 119.914 0.076 0.000 2.302 329 V HA -0.167 3.949 4.120 -0.007 0.000 0.243 329 V C 2.414 178.535 176.094 0.046 0.000 1.036 329 V CA 1.116 63.438 62.300 0.036 0.000 1.020 329 V CB -0.426 31.426 31.823 0.050 0.000 0.657 329 V HN 0.147 nan 8.190 nan 0.000 0.453 330 I N 0.986 121.590 120.570 0.057 0.000 2.264 330 I HA -0.253 3.913 4.170 -0.007 0.000 0.248 330 I C 2.625 178.865 176.117 0.205 0.000 1.111 330 I CA 1.496 62.881 61.300 0.142 0.000 1.382 330 I CB -0.557 37.343 38.000 -0.166 0.000 1.060 330 I HN 0.285 nan 8.210 nan 0.000 0.418 331 A N 0.632 123.524 122.820 0.119 0.000 2.019 331 A HA -0.160 4.156 4.320 -0.007 0.000 0.219 331 A C 2.310 179.952 177.584 0.097 0.000 1.164 331 A CA 1.450 53.561 52.037 0.123 0.000 0.644 331 A CB -0.433 18.625 19.000 0.098 0.000 0.805 331 A HN 0.367 nan 8.150 nan 0.000 0.449 332 R N -1.187 119.345 120.500 0.053 0.000 2.312 332 R HA 0.354 4.690 4.340 -0.007 0.000 0.205 332 R C 1.103 177.369 176.300 -0.056 0.000 0.904 332 R CA 0.157 56.261 56.100 0.007 0.000 1.052 332 R CB 0.082 30.376 30.300 -0.010 0.000 1.014 332 R HN 0.472 nan 8.270 nan 0.000 0.503 333 L N -1.159 119.994 121.223 -0.118 0.000 2.575 333 L HA 0.321 4.657 4.340 -0.007 0.000 0.228 333 L C -0.099 176.423 176.870 -0.581 0.000 1.075 333 L CA 0.082 54.680 54.840 -0.403 0.000 0.867 333 L CB 0.357 42.037 42.059 -0.632 0.000 1.097 333 L HN -0.044 nan 8.230 nan 0.000 0.485 334 F N -0.483 119.503 119.950 0.060 0.000 2.556 334 F HA 0.319 4.842 4.527 -0.008 0.000 0.327 334 F C 0.208 176.056 175.800 0.080 0.000 1.059 334 F CA -1.256 56.795 58.000 0.084 0.000 0.953 334 F CB 0.783 39.857 39.000 0.123 0.000 1.227 334 F HN -0.236 nan 8.300 nan 0.000 0.478 335 D N 1.234 121.797 120.400 0.273 0.000 2.533 335 D HA -0.005 4.630 4.640 -0.007 0.000 0.236 335 D C 0.574 176.963 176.300 0.148 0.000 1.137 335 D CA 1.133 55.229 54.000 0.160 0.000 0.867 335 D CB 0.032 40.907 40.800 0.124 0.000 1.170 335 D HN 0.579 nan 8.370 nan 0.000 0.474 336 N N 1.450 120.215 118.700 0.109 0.000 2.714 336 N HA -0.308 4.427 4.740 -0.007 0.000 0.250 336 N C -0.471 175.106 175.510 0.111 0.000 1.117 336 N CA 1.096 54.203 53.050 0.095 0.000 0.719 336 N CB -0.985 37.551 38.487 0.082 0.000 1.081 336 N HN 0.372 nan 8.380 nan 0.000 0.557 337 S N -1.713 114.067 115.700 0.133 0.000 3.420 337 S HA -0.285 4.181 4.470 -0.007 0.000 0.367 337 S C 0.060 174.765 174.600 0.175 0.000 1.063 337 S CA 1.466 59.757 58.200 0.151 0.000 1.073 337 S CB -0.996 62.270 63.200 0.109 0.000 0.905 337 S HN 0.634 nan 8.310 nan 0.000 0.485 338 E N -0.379 119.936 120.200 0.191 0.000 2.313 338 E HA 0.667 5.013 4.350 -0.007 0.000 0.272 338 E C -0.504 176.277 176.600 0.302 0.000 1.038 338 E CA -0.361 56.157 56.400 0.197 0.000 0.863 338 E CB 0.753 30.540 29.700 0.145 0.000 1.060 338 E HN 0.282 nan 8.360 nan 0.000 0.402 339 F N 1.006 120.998 119.950 0.070 0.000 2.639 339 F HA 0.170 4.692 4.527 -0.007 0.000 0.320 339 F C -1.222 174.614 175.800 0.060 0.000 1.128 339 F CA -0.515 57.516 58.000 0.051 0.000 1.037 339 F CB 1.773 40.816 39.000 0.071 0.000 1.288 339 F HN 0.265 nan 8.300 nan 0.000 0.463 340 S N 4.847 120.193 115.700 -0.590 0.000 2.528 340 S HA 0.290 4.756 4.470 -0.007 0.000 0.303 340 S C -0.649 173.612 174.600 -0.565 0.000 1.123 340 S CA -0.466 57.516 58.200 -0.364 0.000 1.138 340 S CB 0.159 63.287 63.200 -0.120 0.000 0.984 340 S HN 0.755 nan 8.310 nan 0.000 0.474 341 E N 3.464 123.433 120.200 -0.384 0.000 2.338 341 E HA 0.135 4.481 4.350 -0.007 0.000 0.272 341 E C -1.114 175.439 176.600 -0.078 0.000 1.029 341 E CA -0.466 55.788 56.400 -0.244 0.000 0.872 341 E CB 0.505 30.285 29.700 0.132 0.000 1.015 341 E HN 0.666 nan 8.360 nan 0.000 0.417 342 Y N 4.658 124.797 120.300 -0.269 0.000 2.350 342 Y HA 0.166 4.714 4.550 -0.004 0.000 0.340 342 Y C -0.167 175.590 175.900 -0.237 0.000 1.006 342 Y CA -0.471 57.498 58.100 -0.219 0.000 1.166 342 Y CB 0.536 38.826 38.460 -0.283 0.000 1.168 342 Y HN 0.688 nan 8.280 nan 0.000 0.502 343 K N 3.144 123.038 120.400 -0.843 0.000 3.148 343 K HA -0.284 4.031 4.320 -0.007 0.000 0.267 343 K C -0.302 176.111 176.600 -0.310 0.000 0.996 343 K CA 0.887 56.491 56.287 -1.139 0.000 0.737 343 K CB -0.772 30.782 32.500 -1.577 0.000 1.308 343 K HN 0.615 nan 8.250 nan 0.000 0.470 344 K N 0.519 120.909 120.400 -0.016 0.000 2.484 344 K HA 0.083 4.399 4.320 -0.007 0.000 0.280 344 K C 1.297 178.006 176.600 0.181 0.000 1.013 344 K CA 1.586 57.937 56.287 0.105 0.000 1.029 344 K CB 0.391 32.970 32.500 0.132 0.000 0.902 344 K HN 0.437 nan 8.250 nan 0.000 0.481 345 G N 2.787 111.653 108.800 0.111 0.000 2.284 345 G HA2 -0.306 3.649 3.960 -0.007 0.000 0.230 345 G HA3 -0.306 3.649 3.960 -0.007 0.000 0.230 345 G C -0.557 174.415 174.900 0.120 0.000 1.021 345 G CA 0.317 45.479 45.100 0.102 0.000 0.619 345 G HN 0.679 nan 8.290 nan 0.000 0.510 346 Y N 1.616 121.932 120.300 0.026 0.000 2.326 346 Y HA 0.455 5.000 4.550 -0.008 0.000 0.337 346 Y C 0.946 176.821 175.900 -0.042 0.000 1.023 346 Y CA 0.089 58.193 58.100 0.006 0.000 1.143 346 Y CB 1.417 39.860 38.460 -0.028 0.000 1.183 346 Y HN 1.473 nan 8.280 nan 0.000 0.485 347 G N 7.626 116.118 108.800 -0.514 0.000 2.351 347 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.297 347 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.297 347 G C -1.937 172.846 174.900 -0.196 0.000 1.054 347 G CA -0.087 44.835 45.100 -0.297 0.000 1.123 347 G HN 0.628 nan 8.290 nan 0.000 0.512 348 P HA -0.049 nan 4.420 nan 0.000 0.234 348 P C 1.568 178.748 177.300 -0.200 0.000 1.167 348 P CA 1.193 64.124 63.100 -0.282 0.000 0.763 348 P CB 0.299 31.751 31.700 -0.413 0.000 0.835 349 E N -1.037 119.093 120.200 -0.116 0.000 2.347 349 E HA -0.043 4.303 4.350 -0.007 0.000 0.196 349 E C 0.391 176.999 176.600 0.013 0.000 1.008 349 E CA 0.687 57.115 56.400 0.047 0.000 0.852 349 E CB -0.198 29.701 29.700 0.332 0.000 0.783 349 E HN 0.176 nan 8.360 nan 0.000 0.505 350 M N 1.159 120.750 119.600 -0.015 0.000 2.535 350 M HA 0.373 4.849 4.480 -0.007 0.000 0.314 350 M C -0.885 175.370 176.300 -0.075 0.000 1.153 350 M CA -1.376 53.907 55.300 -0.029 0.000 0.924 350 M CB 2.222 34.835 32.600 0.022 0.000 1.710 350 M HN -0.252 nan 8.290 nan 0.000 0.451 351 V N 2.208 122.052 119.914 -0.117 0.000 2.370 351 V HA 0.647 4.763 4.120 -0.007 0.000 0.283 351 V C -0.025 176.005 176.094 -0.107 0.000 1.023 351 V CA -0.450 61.779 62.300 -0.118 0.000 0.857 351 V CB 1.527 33.176 31.823 -0.291 0.000 0.985 351 V HN 0.970 nan 8.190 nan 0.000 0.443 352 T N 1.522 115.984 114.554 -0.153 0.000 2.848 352 T HA 0.912 5.258 4.350 -0.007 0.000 0.285 352 T C -0.160 174.171 174.700 -0.614 0.000 0.995 352 T CA -0.310 61.472 62.100 -0.531 0.000 0.970 352 T CB 1.884 70.278 68.868 -0.790 0.000 0.976 352 T HN 1.162 nan 8.240 nan 0.000 0.441 353 G N 1.665 110.045 108.800 -0.700 0.000 2.451 353 G HA2 0.511 4.467 3.960 -0.007 0.000 0.292 353 G HA3 0.511 4.467 3.960 -0.007 0.000 0.292 353 G C -1.783 172.932 174.900 -0.308 0.000 1.427 353 G CA -1.138 43.574 45.100 -0.646 0.000 0.792 353 G HN 0.873 nan 8.290 nan 0.000 0.498 354 L N 0.291 121.326 121.223 -0.313 0.000 2.357 354 L HA 0.762 5.098 4.340 -0.007 0.000 0.273 354 L C 0.738 177.472 176.870 -0.227 0.000 1.080 354 L CA -0.478 54.290 54.840 -0.120 0.000 0.803 354 L CB 1.463 43.534 42.059 0.019 0.000 1.174 354 L HN 0.917 nan 8.230 nan 0.000 0.443 355 A N 2.813 125.574 122.820 -0.098 0.000 2.552 355 A HA 0.799 5.115 4.320 -0.007 0.000 0.288 355 A C -1.377 176.221 177.584 0.024 0.000 1.193 355 A CA -0.769 51.242 52.037 -0.043 0.000 0.713 355 A CB 1.762 20.568 19.000 -0.323 0.000 1.305 355 A HN 0.647 nan 8.150 nan 0.000 0.424 356 K N -0.100 120.379 120.400 0.131 0.000 2.316 356 K HA 0.664 4.980 4.320 -0.007 0.000 0.251 356 K C -1.724 175.023 176.600 0.246 0.000 0.934 356 K CA -0.646 55.715 56.287 0.123 0.000 0.802 356 K CB 2.504 35.038 32.500 0.057 0.000 1.171 356 K HN 0.333 nan 8.250 nan 0.000 0.426 357 V N 3.421 123.441 119.914 0.176 0.000 2.409 357 V HA 0.144 4.260 4.120 -0.007 0.000 0.290 357 V C -0.525 175.611 176.094 0.071 0.000 1.017 357 V CA -1.042 61.362 62.300 0.174 0.000 0.841 357 V CB 1.230 33.183 31.823 0.218 0.000 1.003 357 V HN 0.845 nan 8.190 nan 0.000 0.426 358 N N 4.149 122.887 118.700 0.064 0.000 2.707 358 N HA -0.228 4.508 4.740 -0.007 0.000 0.253 358 N C 1.289 176.793 175.510 -0.010 0.000 0.998 358 N CA 1.715 54.789 53.050 0.041 0.000 0.751 358 N CB -1.022 37.505 38.487 0.066 0.000 0.920 358 N HN 1.522 nan 8.380 nan 0.000 0.539 359 G N -2.281 106.495 108.800 -0.039 0.000 2.212 359 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.266 359 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.266 359 G C 0.078 174.863 174.900 -0.192 0.000 0.978 359 G CA 0.600 45.620 45.100 -0.133 0.000 0.632 359 G HN 0.463 nan 8.290 nan 0.000 0.537 360 L N 0.757 121.873 121.223 -0.179 0.000 2.334 360 L HA 0.582 4.918 4.340 -0.007 0.000 0.277 360 L C 1.029 177.780 176.870 -0.198 0.000 1.075 360 L CA -1.033 53.600 54.840 -0.344 0.000 0.804 360 L CB 1.310 43.061 42.059 -0.512 0.000 1.174 360 L HN 0.008 nan 8.230 nan 0.000 0.438 361 L N 3.855 124.938 121.223 -0.234 0.000 2.410 361 L HA 0.313 4.649 4.340 -0.007 0.000 0.273 361 L C -0.057 176.862 176.870 0.082 0.000 1.144 361 L CA -0.274 54.513 54.840 -0.088 0.000 0.863 361 L CB 0.933 42.884 42.059 -0.179 0.000 1.140 361 L HN 0.434 nan 8.230 nan 0.000 0.463 362 V N 0.330 120.281 119.914 0.061 0.000 2.914 362 V HA 0.895 5.011 4.120 -0.007 0.000 0.314 362 V C 0.041 176.139 176.094 0.007 0.000 1.084 362 V CA -0.655 61.693 62.300 0.079 0.000 0.963 362 V CB 1.705 33.637 31.823 0.181 0.000 1.025 362 V HN 0.698 nan 8.190 nan 0.000 0.432 363 G N 1.349 110.144 108.800 -0.009 0.000 2.335 363 G HA2 0.601 4.557 3.960 -0.007 0.000 0.316 363 G HA3 0.601 4.557 3.960 -0.007 0.000 0.316 363 G C -0.931 174.005 174.900 0.062 0.000 1.129 363 G CA -0.605 44.541 45.100 0.076 0.000 0.899 363 G HN 0.996 nan 8.290 nan 0.000 0.448 364 V N 3.588 123.557 119.914 0.092 0.000 2.459 364 V HA 0.481 4.597 4.120 -0.007 0.000 0.295 364 V C -0.123 175.915 176.094 -0.093 0.000 1.029 364 V CA -0.562 61.710 62.300 -0.046 0.000 0.874 364 V CB 1.453 33.198 31.823 -0.129 0.000 0.985 364 V HN 0.629 nan 8.190 nan 0.000 0.438 365 I N 4.230 124.670 120.570 -0.217 0.000 2.439 365 I HA 0.776 4.942 4.170 -0.007 0.000 0.283 365 I C -0.023 176.060 176.117 -0.058 0.000 1.023 365 I CA -0.402 60.756 61.300 -0.237 0.000 1.100 365 I CB 1.731 39.391 38.000 -0.567 0.000 1.238 365 I HN 0.694 nan 8.210 nan 0.000 0.445 366 A N 5.813 128.600 122.820 -0.055 0.000 2.449 366 A HA 0.588 4.904 4.320 -0.007 0.000 0.302 366 A C -0.758 176.791 177.584 -0.058 0.000 1.048 366 A CA -0.816 51.200 52.037 -0.035 0.000 0.708 366 A CB 1.264 20.205 19.000 -0.098 0.000 1.274 366 A HN 0.676 nan 8.150 nan 0.000 0.410 367 N N 0.545 119.229 118.700 -0.027 0.000 2.508 367 N HA 0.272 5.008 4.740 -0.007 0.000 0.264 367 N C -0.536 174.886 175.510 -0.147 0.000 1.216 367 N CA 0.108 53.125 53.050 -0.054 0.000 0.943 367 N CB 1.397 39.868 38.487 -0.027 0.000 1.113 367 N HN 0.356 nan 8.380 nan 0.000 0.447 368 V N 2.636 122.461 119.914 -0.148 0.000 2.439 368 V HA 0.126 4.242 4.120 -0.007 0.000 0.282 368 V C 0.332 176.307 176.094 -0.200 0.000 1.039 368 V CA -0.641 61.535 62.300 -0.208 0.000 0.913 368 V CB 1.466 33.191 31.823 -0.164 0.000 0.983 368 V HN 0.515 nan 8.190 nan 0.000 0.460 369 Q N 2.277 121.888 119.800 -0.315 0.000 2.205 369 Q HA 0.765 5.101 4.340 -0.007 0.000 0.249 369 Q C 0.426 176.326 176.000 -0.167 0.000 0.948 369 Q CA 0.269 55.903 55.803 -0.281 0.000 0.895 369 Q CB 1.755 30.184 28.738 -0.515 0.000 1.249 369 Q HN 1.163 nan 8.270 nan 0.000 0.458 370 G N 0.055 108.798 108.800 -0.096 0.000 2.570 370 G HA2 -0.116 3.840 3.960 -0.007 0.000 0.686 370 G HA3 -0.116 3.840 3.960 -0.007 0.000 0.686 370 G C -1.218 173.667 174.900 -0.025 0.000 1.257 370 G CA -1.066 44.004 45.100 -0.051 0.000 0.846 370 G HN 0.303 nan 8.290 nan 0.000 0.627 371 L N 0.088 121.303 121.223 -0.013 0.000 2.426 371 L HA 0.451 4.787 4.340 -0.007 0.000 0.271 371 L C 0.798 177.656 176.870 -0.020 0.000 1.169 371 L CA 0.173 55.010 54.840 -0.005 0.000 0.836 371 L CB 0.844 42.901 42.059 -0.003 0.000 1.112 371 L HN 0.509 nan 8.230 nan 0.000 0.465 372 L N 4.271 125.483 121.223 -0.018 0.000 2.324 372 L HA 0.413 4.749 4.340 -0.007 0.000 0.274 372 L C 0.182 177.037 176.870 -0.025 0.000 1.012 372 L CA -0.279 54.533 54.840 -0.046 0.000 0.859 372 L CB 1.200 43.213 42.059 -0.077 0.000 1.224 372 L HN 0.546 nan 8.230 nan 0.000 0.429 373 M N 2.744 122.324 119.600 -0.033 0.000 2.249 373 M HA 0.029 4.505 4.480 -0.007 0.000 0.340 373 M C 0.923 177.216 176.300 -0.013 0.000 1.166 373 M CA 0.321 55.607 55.300 -0.024 0.000 1.115 373 M CB -0.037 32.548 32.600 -0.025 0.000 1.606 373 M HN 0.656 nan 8.290 nan 0.000 0.448 374 N N 1.803 120.492 118.700 -0.018 0.000 2.725 374 N HA -0.253 4.482 4.740 -0.007 0.000 0.251 374 N C -2.135 173.384 175.510 0.016 0.000 1.031 374 N CA 0.840 53.878 53.050 -0.020 0.000 0.720 374 N CB -0.816 37.663 38.487 -0.012 0.000 0.930 374 N HN 0.610 nan 8.380 nan 0.000 0.543 375 Y N -0.622 119.546 120.300 -0.219 0.000 2.504 375 Y HA 0.650 5.196 4.550 -0.007 0.000 0.344 375 Y C -2.622 173.002 175.900 -0.460 0.000 1.023 375 Y CA -1.861 56.038 58.100 -0.335 0.000 1.020 375 Y CB 1.965 40.222 38.460 -0.338 0.000 1.282 375 Y HN 0.014 nan 8.280 nan 0.000 0.454 376 P HA 0.158 nan 4.420 nan 0.000 0.284 376 P C -0.182 176.571 177.300 -0.911 0.000 1.287 376 P CA -0.172 61.904 63.100 -1.707 0.000 0.824 376 P CB 1.219 31.834 31.700 -1.808 0.000 1.180 377 E N 0.969 120.787 120.200 -0.637 0.000 2.347 377 E HA -0.168 4.178 4.350 -0.007 0.000 0.196 377 E C 1.104 177.612 176.600 -0.153 0.000 1.008 377 E CA 1.493 57.757 56.400 -0.227 0.000 0.852 377 E CB -1.011 28.682 29.700 -0.012 0.000 0.783 377 E HN 0.627 nan 8.360 nan 0.000 0.505 378 Y N 0.404 120.636 120.300 -0.112 0.000 2.466 378 Y HA 0.459 5.005 4.550 -0.007 0.000 0.272 378 Y C 0.571 176.439 175.900 -0.055 0.000 1.169 378 Y CA -0.738 57.327 58.100 -0.058 0.000 1.285 378 Y CB 0.056 38.493 38.460 -0.039 0.000 1.078 378 Y HN -0.258 nan 8.280 nan 0.000 0.523 379 K N 0.936 121.164 120.400 -0.286 0.000 2.221 379 K HA 0.342 4.658 4.320 -0.007 0.000 0.243 379 K C -0.437 176.087 176.600 -0.126 0.000 0.968 379 K CA -1.017 55.172 56.287 -0.164 0.000 0.846 379 K CB 1.468 33.827 32.500 -0.236 0.000 1.141 379 K HN -0.017 nan 8.250 nan 0.000 0.434 380 Q N 1.353 121.112 119.800 -0.069 0.000 2.230 380 Q HA 0.170 4.505 4.340 -0.007 0.000 0.253 380 Q C -0.770 175.197 176.000 -0.055 0.000 0.919 380 Q CA -0.253 55.519 55.803 -0.051 0.000 0.908 380 Q CB 1.191 29.915 28.738 -0.024 0.000 1.245 380 Q HN 0.632 nan 8.270 nan 0.000 0.437 381 N N 0.372 119.042 118.700 -0.050 0.000 2.669 381 N HA -0.194 4.542 4.740 -0.007 0.000 0.266 381 N C -0.834 174.644 175.510 -0.053 0.000 1.024 381 N CA 0.593 53.617 53.050 -0.043 0.000 0.766 381 N CB -0.494 37.976 38.487 -0.028 0.000 0.898 381 N HN 0.361 nan 8.380 nan 0.000 0.548 382 S N -0.285 115.368 115.700 -0.079 0.000 2.600 382 S HA 0.760 5.226 4.470 -0.007 0.000 0.300 382 S C -0.510 174.037 174.600 -0.088 0.000 1.087 382 S CA -0.715 57.429 58.200 -0.093 0.000 0.965 382 S CB 1.603 64.713 63.200 -0.151 0.000 1.089 382 S HN 0.123 nan 8.310 nan 0.000 0.496 383 V N 2.571 122.442 119.914 -0.071 0.000 2.495 383 V HA 0.674 4.790 4.120 -0.007 0.000 0.298 383 V C 0.878 176.936 176.094 -0.061 0.000 1.031 383 V CA -0.594 61.675 62.300 -0.052 0.000 0.871 383 V CB 1.283 33.092 31.823 -0.024 0.000 0.988 383 V HN 0.991 nan 8.190 nan 0.000 0.432 384 G N 4.442 113.197 108.800 -0.075 0.000 2.420 384 G HA2 0.597 4.553 3.960 -0.007 0.000 0.284 384 G HA3 0.597 4.553 3.960 -0.007 0.000 0.284 384 G C -0.515 174.431 174.900 0.077 0.000 1.177 384 G CA -0.528 44.518 45.100 -0.090 0.000 0.841 384 G HN 0.497 nan 8.290 nan 0.000 0.527 385 I N 1.912 122.623 120.570 0.234 0.000 2.315 385 I HA 0.273 4.438 4.170 -0.007 0.000 0.291 385 I C 1.188 177.426 176.117 0.201 0.000 1.006 385 I CA -0.833 60.571 61.300 0.174 0.000 1.265 385 I CB 0.435 38.520 38.000 0.141 0.000 1.387 385 I HN 0.497 nan 8.210 nan 0.000 0.475 386 G N 3.556 112.412 108.800 0.094 0.000 2.432 386 G HA2 0.382 4.338 3.960 -0.007 0.000 0.239 386 G HA3 0.382 4.338 3.960 -0.007 0.000 0.239 386 G C 0.917 175.833 174.900 0.027 0.000 1.291 386 G CA 0.414 45.542 45.100 0.046 0.000 0.863 386 G HN 1.211 nan 8.290 nan 0.000 0.560 387 G N 0.834 109.643 108.800 0.014 0.000 2.213 387 G HA2 -0.225 3.730 3.960 -0.007 0.000 0.236 387 G HA3 -0.225 3.730 3.960 -0.007 0.000 0.236 387 G C 0.493 175.389 174.900 -0.007 0.000 0.991 387 G CA 0.574 45.673 45.100 -0.002 0.000 0.629 387 G HN 0.802 nan 8.290 nan 0.000 0.517 388 K N -0.018 120.386 120.400 0.006 0.000 2.166 388 K HA 0.762 5.078 4.320 -0.007 0.000 0.245 388 K C -0.104 176.366 176.600 -0.215 0.000 0.967 388 K CA -0.746 55.458 56.287 -0.138 0.000 0.863 388 K CB 1.647 34.011 32.500 -0.227 0.000 1.107 388 K HN 0.148 nan 8.250 nan 0.000 0.436 389 L N 2.483 123.496 121.223 -0.350 0.000 2.307 389 L HA 0.472 4.808 4.340 -0.007 0.000 0.284 389 L C -0.802 175.808 176.870 -0.433 0.000 1.023 389 L CA -0.814 53.892 54.840 -0.224 0.000 0.810 389 L CB 0.443 42.455 42.059 -0.079 0.000 1.231 389 L HN 0.560 nan 8.230 nan 0.000 0.423 390 Y N 0.287 120.651 120.300 0.107 0.000 2.805 390 Y HA 0.404 4.950 4.550 -0.007 0.000 0.321 390 Y C 1.143 177.117 175.900 0.124 0.000 1.203 390 Y CA -0.896 57.285 58.100 0.135 0.000 1.165 390 Y CB 0.970 39.474 38.460 0.073 0.000 1.371 390 Y HN 0.426 nan 8.280 nan 0.000 0.564 391 R N 0.166 120.875 120.500 0.348 0.000 2.073 391 R HA -0.180 4.156 4.340 -0.007 0.000 0.234 391 R C 1.477 177.861 176.300 0.140 0.000 1.134 391 R CA 2.330 58.535 56.100 0.176 0.000 0.952 391 R CB -0.214 30.170 30.300 0.141 0.000 0.850 391 R HN 0.838 nan 8.270 nan 0.000 0.433 392 Q N -0.676 119.176 119.800 0.087 0.000 2.046 392 Q HA -0.070 4.266 4.340 -0.007 0.000 0.200 392 Q C 2.174 178.096 176.000 -0.130 0.000 0.975 392 Q CA 1.408 57.074 55.803 -0.229 0.000 0.836 392 Q CB -0.222 28.121 28.738 -0.658 0.000 0.896 392 Q HN 0.590 nan 8.270 nan 0.000 0.428 393 G N 1.098 109.914 108.800 0.027 0.000 2.440 393 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.218 393 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.218 393 G C 1.421 176.402 174.900 0.135 0.000 1.154 393 G CA 0.613 45.764 45.100 0.086 0.000 0.767 393 G HN 0.154 nan 8.290 nan 0.000 0.552 394 L N 0.004 121.311 121.223 0.139 0.000 2.017 394 L HA -0.028 4.307 4.340 -0.007 0.000 0.208 394 L C 2.899 179.873 176.870 0.172 0.000 1.073 394 L CA 0.859 55.786 54.840 0.144 0.000 0.745 394 L CB -0.319 41.804 42.059 0.107 0.000 0.894 394 L HN 0.208 nan 8.230 nan 0.000 0.432 395 I N -0.286 120.398 120.570 0.189 0.000 2.179 395 I HA -0.331 3.835 4.170 -0.007 0.000 0.242 395 I C 2.677 178.973 176.117 0.297 0.000 1.088 395 I CA 1.360 62.800 61.300 0.235 0.000 1.357 395 I CB -0.359 37.810 38.000 0.282 0.000 1.051 395 I HN 0.258 nan 8.210 nan 0.000 0.409 396 K N 1.101 121.721 120.400 0.367 0.000 2.063 396 K HA -0.210 4.106 4.320 -0.007 0.000 0.208 396 K C 2.217 179.024 176.600 0.346 0.000 1.048 396 K CA 1.652 58.179 56.287 0.401 0.000 0.928 396 K CB -0.046 32.658 32.500 0.340 0.000 0.713 396 K HN 0.221 nan 8.250 nan 0.000 0.442 397 M N 0.580 120.336 119.600 0.260 0.000 2.099 397 M HA -0.162 4.314 4.480 -0.007 0.000 0.262 397 M C 1.974 178.425 176.300 0.253 0.000 1.067 397 M CA 1.286 56.739 55.300 0.255 0.000 1.124 397 M CB -0.486 32.275 32.600 0.268 0.000 1.353 397 M HN 0.217 nan 8.290 nan 0.000 0.410 398 N N 0.622 119.456 118.700 0.223 0.000 2.037 398 N HA -0.213 4.522 4.740 -0.007 0.000 0.196 398 N C 1.536 177.132 175.510 0.144 0.000 1.034 398 N CA 1.803 54.961 53.050 0.180 0.000 0.861 398 N CB -0.304 38.276 38.487 0.155 0.000 1.039 398 N HN 0.501 nan 8.380 nan 0.000 0.427 399 E N -0.304 119.997 120.200 0.168 0.000 2.047 399 E HA -0.155 4.191 4.350 -0.007 0.000 0.191 399 E C 1.799 178.393 176.600 -0.010 0.000 0.987 399 E CA 0.715 57.187 56.400 0.120 0.000 0.799 399 E CB -0.223 29.620 29.700 0.239 0.000 0.752 399 E HN 0.268 nan 8.360 nan 0.000 0.449 400 F N 1.351 121.186 119.950 -0.191 0.000 2.102 400 F HA -0.195 4.330 4.527 -0.003 0.000 0.298 400 F C 2.135 177.783 175.800 -0.254 0.000 1.105 400 F CA 0.933 58.680 58.000 -0.421 0.000 1.239 400 F CB -0.323 38.476 39.000 -0.335 0.000 0.991 400 F HN -0.210 nan 8.300 nan 0.000 0.474 401 V N -0.216 119.628 119.914 -0.117 0.000 2.287 401 V HA -0.362 3.754 4.120 -0.007 0.000 0.248 401 V C 2.333 178.326 176.094 -0.169 0.000 1.053 401 V CA 2.503 64.722 62.300 -0.135 0.000 1.027 401 V CB -1.250 30.632 31.823 0.099 0.000 0.646 401 V HN 0.409 nan 8.190 nan 0.000 0.447 402 T N 0.231 114.726 114.554 -0.098 0.000 2.746 402 T HA -0.116 4.230 4.350 -0.007 0.000 0.267 402 T C 1.886 176.493 174.700 -0.155 0.000 1.039 402 T CA 1.486 63.538 62.100 -0.081 0.000 1.142 402 T CB -0.286 68.573 68.868 -0.015 0.000 0.866 402 T HN 0.287 nan 8.240 nan 0.000 0.444 403 L N 0.342 121.421 121.223 -0.240 0.000 2.017 403 L HA -0.122 4.214 4.340 -0.007 0.000 0.208 403 L C 2.911 179.575 176.870 -0.342 0.000 1.073 403 L CA 1.065 55.732 54.840 -0.288 0.000 0.745 403 L CB -0.643 41.191 42.059 -0.376 0.000 0.894 403 L HN 0.369 nan 8.230 nan 0.000 0.432 404 C N -0.515 118.480 119.300 -0.509 0.000 2.429 404 C HA -0.129 4.326 4.460 -0.007 0.000 0.277 404 C C 3.132 177.953 174.990 -0.281 0.000 1.262 404 C CA 0.498 59.237 59.018 -0.465 0.000 1.733 404 C CB -1.070 26.287 27.740 -0.639 0.000 2.010 404 C HN 0.626 nan 8.230 nan 0.000 0.483 405 A N 0.706 123.390 122.820 -0.226 0.000 1.873 405 A HA -0.283 4.033 4.320 -0.007 0.000 0.218 405 A C 2.328 179.831 177.584 -0.135 0.000 1.193 405 A CA 2.089 54.036 52.037 -0.150 0.000 0.629 405 A CB -0.763 18.174 19.000 -0.105 0.000 0.826 405 A HN 0.638 nan 8.150 nan 0.000 0.447 406 R N -0.637 119.784 120.500 -0.130 0.000 2.127 406 R HA -0.167 4.169 4.340 -0.007 0.000 0.238 406 R C 0.552 176.784 176.300 -0.113 0.000 1.134 406 R CA 1.852 57.889 56.100 -0.106 0.000 0.975 406 R CB -0.316 29.926 30.300 -0.096 0.000 0.865 406 R HN 0.451 nan 8.270 nan 0.000 0.447 407 D N -0.097 120.217 120.400 -0.143 0.000 2.340 407 D HA 0.020 4.656 4.640 -0.007 0.000 0.220 407 D C 0.081 176.301 176.300 -0.133 0.000 1.039 407 D CA 0.151 54.073 54.000 -0.130 0.000 0.866 407 D CB 0.213 40.927 40.800 -0.143 0.000 0.913 407 D HN 0.024 nan 8.370 nan 0.000 0.523 408 R N -0.425 119.982 120.500 -0.155 0.000 3.651 408 R HA -0.156 4.180 4.340 -0.007 0.000 0.292 408 R C -0.610 175.552 176.300 -0.231 0.000 1.161 408 R CA 0.238 56.226 56.100 -0.187 0.000 0.787 408 R CB -2.548 27.647 30.300 -0.175 0.000 1.249 408 R HN 0.264 nan 8.270 nan 0.000 0.476 409 I N 2.204 122.652 120.570 -0.205 0.000 2.312 409 I HA 0.263 4.429 4.170 -0.007 0.000 0.291 409 I C -1.593 174.412 176.117 -0.187 0.000 1.031 409 I CA -2.188 59.004 61.300 -0.180 0.000 1.293 409 I CB 1.092 38.993 38.000 -0.166 0.000 1.403 409 I HN -0.145 nan 8.210 nan 0.000 0.484 410 P HA 0.161 nan 4.420 nan 0.000 0.272 410 P C -0.878 176.440 177.300 0.030 0.000 1.223 410 P CA -0.134 62.926 63.100 -0.067 0.000 0.784 410 P CB 0.863 32.498 31.700 -0.108 0.000 0.923 411 L N 3.005 124.264 121.223 0.060 0.000 2.295 411 L HA 0.488 4.824 4.340 -0.007 0.000 0.285 411 L C 0.400 177.258 176.870 -0.021 0.000 1.035 411 L CA -0.713 54.089 54.840 -0.063 0.000 0.806 411 L CB 0.911 42.880 42.059 -0.150 0.000 1.214 411 L HN 0.221 nan 8.230 nan 0.000 0.426 412 I N 1.689 122.212 120.570 -0.078 0.000 2.362 412 I HA 0.249 4.415 4.170 -0.007 0.000 0.289 412 I C -1.148 174.928 176.117 -0.069 0.000 0.994 412 I CA -0.375 60.919 61.300 -0.009 0.000 1.158 412 I CB 1.239 39.342 38.000 0.172 0.000 1.315 412 I HN 0.474 nan 8.210 nan 0.000 0.451 413 W N 7.096 128.387 121.300 -0.015 0.000 2.391 413 W HA 0.556 5.209 4.660 -0.011 0.000 0.311 413 W C -0.689 175.834 176.519 0.007 0.000 1.087 413 W CA -0.484 56.864 57.345 0.004 0.000 1.209 413 W CB 0.846 30.291 29.460 -0.025 0.000 1.273 413 W HN 0.185 nan 8.180 nan 0.000 0.482 414 L N 4.162 125.515 121.223 0.216 0.000 2.283 414 L HA 0.364 4.700 4.340 -0.007 0.000 0.281 414 L C 0.074 177.020 176.870 0.126 0.000 1.033 414 L CA -0.714 54.210 54.840 0.139 0.000 0.848 414 L CB 0.457 42.577 42.059 0.102 0.000 1.226 414 L HN 0.372 nan 8.230 nan 0.000 0.429 415 Q N 2.762 122.625 119.800 0.105 0.000 2.274 415 Q HA 0.266 4.602 4.340 -0.007 0.000 0.256 415 Q C -0.863 175.151 176.000 0.023 0.000 0.927 415 Q CA -0.214 55.627 55.803 0.063 0.000 0.939 415 Q CB 2.075 30.835 28.738 0.038 0.000 1.201 415 Q HN 0.343 nan 8.270 nan 0.000 0.426 416 D N 2.165 122.578 120.400 0.022 0.000 2.381 416 D HA 0.190 4.825 4.640 -0.007 0.000 0.245 416 D C -1.594 174.700 176.300 -0.011 0.000 1.297 416 D CA 0.007 54.017 54.000 0.018 0.000 0.931 416 D CB 1.179 42.049 40.800 0.116 0.000 1.334 416 D HN 0.398 nan 8.370 nan 0.000 0.535 417 T N 0.250 114.773 114.554 -0.051 0.000 2.900 417 T HA 0.506 4.852 4.350 -0.007 0.000 0.295 417 T C 0.778 175.447 174.700 -0.052 0.000 1.044 417 T CA -0.343 61.729 62.100 -0.047 0.000 0.995 417 T CB 1.390 70.231 68.868 -0.045 0.000 1.072 417 T HN 0.191 nan 8.240 nan 0.000 0.473 418 T N 0.032 114.571 114.554 -0.026 0.000 3.084 418 T HA 0.620 4.966 4.350 -0.007 0.000 0.270 418 T C 0.977 175.662 174.700 -0.024 0.000 1.008 418 T CA 0.460 62.562 62.100 0.004 0.000 0.900 418 T CB -0.104 68.782 68.868 0.029 0.000 1.084 418 T HN 1.394 nan 8.240 nan 0.000 0.538 419 G N 1.146 109.910 108.800 -0.061 0.000 2.343 419 G HA2 0.158 4.114 3.960 -0.007 0.000 0.562 419 G HA3 0.158 4.114 3.960 -0.007 0.000 0.562 419 G C -1.387 173.440 174.900 -0.122 0.000 1.269 419 G CA -0.820 44.230 45.100 -0.083 0.000 1.011 419 G HN 0.440 nan 8.290 nan 0.000 0.498 420 I N 0.700 121.197 120.570 -0.121 0.000 2.488 420 I HA 0.318 4.484 4.170 -0.007 0.000 0.299 420 I C 0.346 176.355 176.117 -0.179 0.000 0.984 420 I CA -0.571 60.633 61.300 -0.161 0.000 1.250 420 I CB 1.574 39.516 38.000 -0.097 0.000 1.389 420 I HN 0.609 nan 8.210 nan 0.000 0.488 421 D N 4.255 124.484 120.400 -0.286 0.000 2.506 421 D HA 0.178 4.814 4.640 -0.007 0.000 0.234 421 D C -0.460 175.813 176.300 -0.045 0.000 1.143 421 D CA 0.169 54.062 54.000 -0.178 0.000 0.871 421 D CB 0.836 41.561 40.800 -0.126 0.000 1.190 421 D HN 0.279 nan 8.370 nan 0.000 0.459 422 V N 0.308 120.221 119.914 -0.001 0.000 3.096 422 V HA 1.029 5.145 4.120 -0.007 0.000 0.319 422 V C 0.521 176.637 176.094 0.036 0.000 1.103 422 V CA -0.093 62.212 62.300 0.007 0.000 1.016 422 V CB 0.980 32.803 31.823 -0.000 0.000 1.090 422 V HN 0.992 nan 8.190 nan 0.000 0.449 423 G N 0.889 109.702 108.800 0.022 0.000 2.612 423 G HA2 -0.092 3.864 3.960 -0.007 0.000 0.686 423 G HA3 -0.092 3.864 3.960 -0.007 0.000 0.686 423 G C -0.321 174.592 174.900 0.021 0.000 1.274 423 G CA 0.097 45.215 45.100 0.029 0.000 0.849 423 G HN 0.878 nan 8.290 nan 0.000 0.595 424 D N 0.004 120.415 120.400 0.019 0.000 2.310 424 D HA 0.007 4.643 4.640 -0.007 0.000 0.212 424 D C 2.225 178.527 176.300 0.004 0.000 0.965 424 D CA 1.335 55.338 54.000 0.005 0.000 0.879 424 D CB 0.179 40.982 40.800 0.006 0.000 0.921 424 D HN 0.663 nan 8.370 nan 0.000 0.510 425 E N 0.355 120.582 120.200 0.046 0.000 2.107 425 E HA -0.040 4.306 4.350 -0.007 0.000 0.191 425 E C 2.077 178.649 176.600 -0.046 0.000 0.982 425 E CA 0.729 57.180 56.400 0.085 0.000 0.809 425 E CB 0.079 29.909 29.700 0.216 0.000 0.756 425 E HN 0.154 nan 8.360 nan 0.000 0.459 426 A N 1.651 124.475 122.820 0.008 0.000 1.902 426 A HA -0.199 4.116 4.320 -0.007 0.000 0.217 426 A C 1.983 179.445 177.584 -0.203 0.000 1.181 426 A CA 1.201 53.155 52.037 -0.138 0.000 0.623 426 A CB -0.244 18.771 19.000 0.024 0.000 0.818 426 A HN 0.058 nan 8.150 nan 0.000 0.443 427 E N 0.429 120.566 120.200 -0.106 0.000 2.077 427 E HA -0.158 4.188 4.350 -0.007 0.000 0.193 427 E C 1.887 178.422 176.600 -0.109 0.000 0.989 427 E CA 1.223 57.571 56.400 -0.088 0.000 0.800 427 E CB -0.360 29.312 29.700 -0.046 0.000 0.746 427 E HN 0.637 nan 8.360 nan 0.000 0.452 428 K N 0.540 120.871 120.400 -0.114 0.000 2.209 428 K HA -0.007 4.309 4.320 -0.007 0.000 0.204 428 K C 1.821 178.319 176.600 -0.170 0.000 1.048 428 K CA 0.931 57.154 56.287 -0.107 0.000 0.940 428 K CB -0.018 32.443 32.500 -0.066 0.000 0.729 428 K HN 0.000 nan 8.250 nan 0.000 0.451 429 A N 1.087 123.705 122.820 -0.336 0.000 2.252 429 A HA -0.052 4.263 4.320 -0.007 0.000 0.207 429 A C 0.064 177.496 177.584 -0.253 0.000 1.194 429 A CA 0.453 52.222 52.037 -0.447 0.000 0.809 429 A CB -0.334 17.940 19.000 -1.211 0.000 0.814 429 A HN 0.410 nan 8.150 nan 0.000 0.482 430 E N -2.869 117.230 120.200 -0.168 0.000 3.413 430 E HA -0.251 4.095 4.350 -0.007 0.000 0.300 430 E C 0.612 177.166 176.600 -0.077 0.000 0.891 430 E CA 0.500 56.844 56.400 -0.092 0.000 1.050 430 E CB -1.858 27.808 29.700 -0.057 0.000 1.534 430 E HN 0.470 nan 8.360 nan 0.000 0.436 431 L N 0.142 121.300 121.223 -0.108 0.000 2.043 431 L HA -0.198 4.137 4.340 -0.007 0.000 0.212 431 L C 2.246 179.096 176.870 -0.035 0.000 1.075 431 L CA 2.197 56.996 54.840 -0.069 0.000 0.752 431 L CB -0.565 41.444 42.059 -0.084 0.000 0.891 431 L HN 0.374 nan 8.230 nan 0.000 0.432 432 L N -0.529 120.673 121.223 -0.035 0.000 2.017 432 L HA -0.080 4.256 4.340 -0.007 0.000 0.208 432 L C 2.343 179.209 176.870 -0.006 0.000 1.073 432 L CA 2.186 57.017 54.840 -0.015 0.000 0.745 432 L CB -1.335 40.715 42.059 -0.015 0.000 0.894 432 L HN 0.252 nan 8.230 nan 0.000 0.432 433 G N -0.890 107.902 108.800 -0.014 0.000 2.443 433 G HA2 -0.175 3.781 3.960 -0.007 0.000 0.219 433 G HA3 -0.175 3.781 3.960 -0.007 0.000 0.219 433 G C 1.557 176.459 174.900 0.003 0.000 1.131 433 G CA 0.941 46.035 45.100 -0.010 0.000 0.775 433 G HN 0.436 nan 8.290 nan 0.000 0.547 434 L N 0.487 121.714 121.223 0.007 0.000 2.131 434 L HA 0.126 4.461 4.340 -0.007 0.000 0.206 434 L C 3.123 180.021 176.870 0.047 0.000 1.087 434 L CA 0.741 55.600 54.840 0.031 0.000 0.767 434 L CB -0.547 41.534 42.059 0.036 0.000 0.917 434 L HN 0.288 nan 8.230 nan 0.000 0.441 435 G N -0.462 108.358 108.800 0.033 0.000 2.421 435 G HA2 -0.333 3.623 3.960 -0.007 0.000 0.216 435 G HA3 -0.333 3.623 3.960 -0.007 0.000 0.216 435 G C 1.528 176.456 174.900 0.047 0.000 1.171 435 G CA 0.666 45.789 45.100 0.038 0.000 0.775 435 G HN 0.251 nan 8.290 nan 0.000 0.543 436 Q N 0.841 120.666 119.800 0.042 0.000 2.167 436 Q HA 0.005 4.341 4.340 -0.007 0.000 0.202 436 Q C 2.712 178.759 176.000 0.079 0.000 0.970 436 Q CA 1.679 57.513 55.803 0.051 0.000 0.855 436 Q CB -0.417 28.343 28.738 0.036 0.000 0.911 436 Q HN 0.377 nan 8.270 nan 0.000 0.438 437 S N 0.122 115.859 115.700 0.063 0.000 2.382 437 S HA -0.136 4.330 4.470 -0.007 0.000 0.228 437 S C 1.587 176.270 174.600 0.138 0.000 1.027 437 S CA 1.121 59.366 58.200 0.075 0.000 0.991 437 S CB -0.409 62.816 63.200 0.040 0.000 0.823 437 S HN 0.403 nan 8.310 nan 0.000 0.469 438 L N 1.925 123.218 121.223 0.117 0.000 2.017 438 L HA 0.028 4.364 4.340 -0.007 0.000 0.208 438 L C 1.906 178.841 176.870 0.107 0.000 1.073 438 L CA 1.468 56.389 54.840 0.134 0.000 0.745 438 L CB -0.706 41.431 42.059 0.130 0.000 0.894 438 L HN 0.275 nan 8.230 nan 0.000 0.432 439 I N -1.634 118.978 120.570 0.069 0.000 2.118 439 I HA -0.406 3.760 4.170 -0.007 0.000 0.241 439 I C 2.395 178.544 176.117 0.054 0.000 1.070 439 I CA 2.002 63.318 61.300 0.026 0.000 1.327 439 I CB -0.500 37.508 38.000 0.013 0.000 1.034 439 I HN 0.333 nan 8.210 nan 0.000 0.405 440 Y N 1.299 121.594 120.300 -0.008 0.000 2.128 440 Y HA -0.325 4.225 4.550 -0.000 0.000 0.284 440 Y C 2.836 178.738 175.900 0.002 0.000 1.154 440 Y CA 2.110 60.206 58.100 -0.007 0.000 1.149 440 Y CB -0.167 38.292 38.460 -0.001 0.000 0.976 440 Y HN 0.067 nan 8.280 nan 0.000 0.505 441 S N 0.426 116.273 115.700 0.243 0.000 2.370 441 S HA -0.211 4.255 4.470 -0.007 0.000 0.226 441 S C 1.959 176.597 174.600 0.063 0.000 1.033 441 S CA 1.717 60.015 58.200 0.163 0.000 1.011 441 S CB -0.472 62.829 63.200 0.169 0.000 0.852 441 S HN 0.468 nan 8.310 nan 0.000 0.457 442 I N 1.012 121.617 120.570 0.058 0.000 2.163 442 I HA -0.152 4.014 4.170 -0.007 0.000 0.240 442 I C 2.679 178.769 176.117 -0.046 0.000 1.081 442 I CA 1.281 62.603 61.300 0.036 0.000 1.353 442 I CB -0.370 37.631 38.000 0.002 0.000 1.054 442 I HN 0.215 nan 8.210 nan 0.000 0.407 443 E N 1.479 121.615 120.200 -0.107 0.000 2.130 443 E HA -0.297 4.049 4.350 -0.007 0.000 0.196 443 E C 1.770 178.253 176.600 -0.195 0.000 0.998 443 E CA 1.728 58.028 56.400 -0.168 0.000 0.806 443 E CB -0.305 29.259 29.700 -0.228 0.000 0.738 443 E HN 0.329 nan 8.360 nan 0.000 0.459 444 N N -0.735 117.829 118.700 -0.227 0.000 2.381 444 N HA -0.107 4.628 4.740 -0.007 0.000 0.182 444 N C 1.440 176.892 175.510 -0.097 0.000 1.025 444 N CA 1.214 54.153 53.050 -0.184 0.000 0.888 444 N CB -0.147 38.255 38.487 -0.143 0.000 0.965 444 N HN 0.250 nan 8.380 nan 0.000 0.438 445 S N 0.204 115.862 115.700 -0.070 0.000 2.383 445 S HA -0.101 4.365 4.470 -0.007 0.000 0.227 445 S C 0.751 175.309 174.600 -0.070 0.000 1.026 445 S CA 0.659 58.824 58.200 -0.058 0.000 0.981 445 S CB -0.389 62.793 63.200 -0.030 0.000 0.818 445 S HN 0.346 nan 8.310 nan 0.000 0.472 446 K N 0.915 121.273 120.400 -0.070 0.000 3.077 446 K HA -0.123 4.193 4.320 -0.007 0.000 0.264 446 K C -0.862 175.695 176.600 -0.071 0.000 1.008 446 K CA 0.510 56.755 56.287 -0.069 0.000 0.740 446 K CB -1.914 30.543 32.500 -0.072 0.000 1.273 446 K HN 0.503 nan 8.250 nan 0.000 0.477 447 L N 0.531 121.717 121.223 -0.061 0.000 2.354 447 L HA 0.490 4.826 4.340 -0.007 0.000 0.269 447 L C -1.985 174.871 176.870 -0.024 0.000 1.005 447 L CA -2.400 52.397 54.840 -0.071 0.000 0.819 447 L CB 1.756 43.759 42.059 -0.094 0.000 1.311 447 L HN -0.131 nan 8.230 nan 0.000 0.423 448 P HA 0.043 nan 4.420 nan 0.000 0.268 448 P C -0.871 176.560 177.300 0.218 0.000 1.204 448 P CA 0.030 63.173 63.100 0.072 0.000 0.768 448 P CB 1.447 33.169 31.700 0.037 0.000 0.842 449 S N 2.445 118.226 115.700 0.134 0.000 2.541 449 S HA 0.582 5.048 4.470 -0.007 0.000 0.280 449 S C -1.250 173.116 174.600 -0.390 0.000 1.112 449 S CA -0.728 57.497 58.200 0.041 0.000 0.925 449 S CB 0.761 64.058 63.200 0.162 0.000 1.067 449 S HN 0.321 nan 8.310 nan 0.000 0.479 450 L N 3.413 124.192 121.223 -0.740 0.000 2.325 450 L HA 0.716 5.052 4.340 -0.007 0.000 0.278 450 L C -0.432 176.308 176.870 -0.217 0.000 1.023 450 L CA -0.006 54.338 54.840 -0.828 0.000 0.811 450 L CB 1.563 42.806 42.059 -1.362 0.000 1.249 450 L HN 0.735 nan 8.230 nan 0.000 0.431 451 E N 5.229 125.341 120.200 -0.148 0.000 2.210 451 E HA 0.408 4.753 4.350 -0.007 0.000 0.266 451 E C -1.657 174.962 176.600 0.031 0.000 0.883 451 E CA -0.496 55.913 56.400 0.015 0.000 0.761 451 E CB 1.464 31.139 29.700 -0.043 0.000 1.156 451 E HN 0.664 nan 8.360 nan 0.000 0.412 452 I N 3.169 123.781 120.570 0.070 0.000 2.411 452 I HA 0.166 4.331 4.170 -0.007 0.000 0.284 452 I C -0.100 176.051 176.117 0.058 0.000 1.012 452 I CA -0.595 60.734 61.300 0.048 0.000 1.119 452 I CB 1.986 40.002 38.000 0.026 0.000 1.261 452 I HN 0.252 nan 8.210 nan 0.000 0.448 453 T N 6.679 121.268 114.554 0.058 0.000 2.738 453 T HA 0.226 4.572 4.350 -0.007 0.000 0.294 453 T C 1.630 176.325 174.700 -0.009 0.000 0.914 453 T CA -0.310 61.799 62.100 0.015 0.000 1.052 453 T CB 0.566 69.434 68.868 0.001 0.000 0.897 453 T HN 0.316 nan 8.240 nan 0.000 0.522 454 I N 2.496 123.062 120.570 -0.007 0.000 2.133 454 I HA -0.041 4.125 4.170 -0.007 0.000 0.238 454 I C 2.066 178.158 176.117 -0.041 0.000 1.074 454 I CA 1.605 62.892 61.300 -0.022 0.000 1.342 454 I CB -0.482 37.537 38.000 0.031 0.000 1.053 454 I HN 0.582 nan 8.210 nan 0.000 0.404 455 R N -0.246 120.240 120.500 -0.023 0.000 3.815 455 R HA 0.252 4.588 4.340 -0.007 0.000 0.133 455 R C 0.248 176.477 176.300 -0.119 0.000 1.740 455 R CA -0.439 55.639 56.100 -0.038 0.000 1.270 455 R CB 0.290 30.603 30.300 0.022 0.000 1.340 455 R HN 0.055 nan 8.270 nan 0.000 0.449 456 K N 1.561 121.887 120.400 -0.123 0.000 2.248 456 K HA 0.431 4.747 4.320 -0.007 0.000 0.281 456 K C -1.039 175.319 176.600 -0.405 0.000 1.054 456 K CA -0.211 55.922 56.287 -0.257 0.000 0.903 456 K CB 1.830 34.261 32.500 -0.115 0.000 1.077 456 K HN 0.268 nan 8.250 nan 0.000 0.474 457 A N 2.539 124.905 122.820 -0.757 0.000 2.394 457 A HA 0.421 4.736 4.320 -0.007 0.000 0.333 457 A C -0.505 176.597 177.584 -0.804 0.000 1.397 457 A CA -0.533 50.961 52.037 -0.904 0.000 0.884 457 A CB 0.260 18.155 19.000 -1.841 0.000 1.147 457 A HN 0.669 nan 8.150 nan 0.000 0.505 458 S N 1.491 116.927 115.700 -0.439 0.000 2.588 458 S HA 0.924 5.390 4.470 -0.007 0.000 0.275 458 S C 0.204 174.700 174.600 -0.174 0.000 1.130 458 S CA 0.115 58.150 58.200 -0.274 0.000 0.855 458 S CB 1.176 64.324 63.200 -0.086 0.000 1.116 458 S HN 2.603 nan 8.310 nan 0.000 0.472 459 A N 1.225 123.962 122.820 -0.139 0.000 6.219 459 A HA 0.132 4.447 4.320 -0.007 0.000 0.263 459 A C 1.520 178.867 177.584 -0.396 0.000 2.100 459 A CA 0.822 52.754 52.037 -0.175 0.000 0.709 459 A CB -1.988 16.959 19.000 -0.088 0.000 1.081 459 A HN 2.518 nan 8.150 nan 0.000 0.372 460 A N -1.908 120.732 122.820 -0.300 0.000 2.019 460 A HA 0.251 4.567 4.320 -0.007 0.000 0.219 460 A C 2.668 180.109 177.584 -0.239 0.000 1.164 460 A CA 2.839 54.696 52.037 -0.301 0.000 0.644 460 A CB -1.286 17.684 19.000 -0.049 0.000 0.805 460 A HN 2.539 nan 8.150 nan 0.000 0.449 461 A N -0.602 122.114 122.820 -0.174 0.000 1.940 461 A HA -0.225 4.090 4.320 -0.007 0.000 0.219 461 A C 1.984 179.496 177.584 -0.120 0.000 1.176 461 A CA 2.185 54.154 52.037 -0.112 0.000 0.631 461 A CB -0.893 18.055 19.000 -0.087 0.000 0.814 461 A HN 0.783 nan 8.150 nan 0.000 0.446 462 H N -1.433 117.473 119.070 -0.273 0.000 2.352 462 H HA -0.198 4.355 4.556 -0.005 0.000 0.299 462 H C 1.681 176.933 175.328 -0.128 0.000 1.097 462 H CA 2.314 58.215 56.048 -0.244 0.000 1.311 462 H CB -0.327 29.251 29.762 -0.306 0.000 1.377 462 H HN 0.533 nan 8.280 nan 0.000 0.504 463 Y N -0.132 120.013 120.300 -0.258 0.000 2.133 463 Y HA -0.142 4.404 4.550 -0.006 0.000 0.287 463 Y C 3.036 178.731 175.900 -0.342 0.000 1.134 463 Y CA 1.392 59.303 58.100 -0.315 0.000 1.133 463 Y CB -1.299 37.070 38.460 -0.151 0.000 0.987 463 Y HN 0.307 nan 8.280 nan 0.000 0.502 464 V N -1.171 118.697 119.914 -0.076 0.000 2.809 464 V HA -0.056 4.060 4.120 -0.007 0.000 0.256 464 V C 1.096 176.984 176.094 -0.343 0.000 1.080 464 V CA 0.944 63.159 62.300 -0.141 0.000 1.102 464 V CB -0.979 30.824 31.823 -0.032 0.000 0.705 464 V HN 0.271 nan 8.190 nan 0.000 0.475 465 L N 2.734 123.717 121.223 -0.399 0.000 2.583 465 L HA 0.506 4.842 4.340 -0.007 0.000 0.239 465 L C 1.495 177.514 176.870 -1.418 0.000 1.347 465 L CA 0.303 54.787 54.840 -0.593 0.000 1.246 465 L CB -0.746 41.267 42.059 -0.076 0.000 1.496 465 L HN 0.556 nan 8.230 nan 0.000 0.413 466 G N 0.860 108.409 108.800 -2.086 0.000 2.356 466 G HA2 -0.247 3.708 3.960 -0.007 0.000 0.296 466 G HA3 -0.247 3.708 3.960 -0.007 0.000 0.296 466 G C 0.667 175.007 174.900 -0.934 0.000 1.022 466 G CA 0.152 44.123 45.100 -1.881 0.000 0.961 466 G HN 0.664 nan 8.290 nan 0.000 0.510 467 G N -0.230 108.168 108.800 -0.670 0.000 2.636 467 G HA2 0.527 4.483 3.960 -0.007 0.000 0.246 467 G HA3 0.527 4.483 3.960 -0.007 0.000 0.246 467 G C -0.289 174.401 174.900 -0.350 0.000 1.216 467 G CA -0.304 44.467 45.100 -0.548 0.000 0.854 467 G HN 0.164 nan 8.290 nan 0.000 0.572 468 P HA -0.069 nan 4.420 nan 0.000 0.236 468 P C 0.910 178.139 177.300 -0.120 0.000 1.172 468 P CA 0.790 63.821 63.100 -0.115 0.000 0.759 468 P CB 0.333 32.032 31.700 -0.001 0.000 0.843 469 Q N -0.062 119.642 119.800 -0.160 0.000 2.378 469 Q HA 0.101 4.437 4.340 -0.007 0.000 0.205 469 Q C 1.599 177.490 176.000 -0.181 0.000 0.954 469 Q CA 0.759 56.452 55.803 -0.184 0.000 0.901 469 Q CB -0.849 27.711 28.738 -0.297 0.000 0.981 469 Q HN 0.199 nan 8.270 nan 0.000 0.483 470 G N 0.743 109.433 108.800 -0.184 0.000 2.741 470 G HA2 0.032 3.988 3.960 -0.007 0.000 0.301 470 G HA3 0.032 3.988 3.960 -0.007 0.000 0.301 470 G C 0.086 174.907 174.900 -0.131 0.000 0.834 470 G CA -0.475 44.529 45.100 -0.160 0.000 1.683 470 G HN 0.095 nan 8.290 nan 0.000 0.506 471 N N 1.736 120.367 118.700 -0.115 0.000 2.453 471 N HA -0.091 4.645 4.740 -0.007 0.000 0.183 471 N C 1.675 177.136 175.510 -0.082 0.000 1.041 471 N CA 0.444 53.437 53.050 -0.095 0.000 0.900 471 N CB 0.176 38.609 38.487 -0.089 0.000 0.961 471 N HN 0.355 nan 8.380 nan 0.000 0.443 472 N N -0.693 117.956 118.700 -0.085 0.000 2.422 472 N HA 0.014 4.750 4.740 -0.007 0.000 0.181 472 N C 1.236 176.708 175.510 -0.064 0.000 1.080 472 N CA 0.872 53.879 53.050 -0.071 0.000 0.893 472 N CB 0.358 38.799 38.487 -0.077 0.000 0.973 472 N HN 0.448 nan 8.380 nan 0.000 0.456 473 T N -3.462 111.048 114.554 -0.073 0.000 3.232 473 T HA 0.057 4.403 4.350 -0.007 0.000 0.259 473 T C 0.639 175.299 174.700 -0.066 0.000 0.987 473 T CA -0.368 61.697 62.100 -0.057 0.000 1.096 473 T CB 0.057 68.894 68.868 -0.052 0.000 1.131 473 T HN -0.045 nan 8.240 nan 0.000 0.445 474 N N 2.868 121.503 118.700 -0.108 0.000 2.427 474 N HA 0.058 4.794 4.740 -0.007 0.000 0.269 474 N C 1.588 177.009 175.510 -0.148 0.000 1.235 474 N CA 0.239 53.199 53.050 -0.150 0.000 0.934 474 N CB 1.603 39.987 38.487 -0.172 0.000 1.121 474 N HN 0.362 nan 8.380 nan 0.000 0.480 475 V N 2.949 122.720 119.914 -0.239 0.000 2.379 475 V HA 0.114 4.230 4.120 -0.007 0.000 0.245 475 V C 0.444 176.475 176.094 -0.105 0.000 1.044 475 V CA 1.133 63.300 62.300 -0.222 0.000 1.036 475 V CB -1.075 30.542 31.823 -0.344 0.000 0.664 475 V HN 0.584 nan 8.190 nan 0.000 0.453 476 F N -1.427 118.507 119.950 -0.026 0.000 2.978 476 F HA 0.777 5.300 4.527 -0.006 0.000 0.324 476 F C -0.795 174.971 175.800 -0.056 0.000 1.157 476 F CA -0.729 57.248 58.000 -0.039 0.000 0.879 476 F CB 0.675 39.676 39.000 0.003 0.000 1.364 476 F HN 0.062 nan 8.300 nan 0.000 0.465 477 S N 0.794 116.647 115.700 0.256 0.000 2.548 477 S HA 0.920 5.386 4.470 -0.007 0.000 0.286 477 S C -0.986 173.707 174.600 0.155 0.000 1.098 477 S CA -0.597 57.694 58.200 0.152 0.000 0.930 477 S CB 1.960 65.228 63.200 0.114 0.000 1.070 477 S HN 1.210 nan 8.310 nan 0.000 0.480 478 I N -1.350 119.277 120.570 0.095 0.000 3.002 478 I HA 1.009 5.175 4.170 -0.007 0.000 0.310 478 I C -0.049 176.064 176.117 -0.007 0.000 1.087 478 I CA -1.136 60.155 61.300 -0.015 0.000 1.017 478 I CB 1.983 39.895 38.000 -0.146 0.000 1.226 478 I HN 0.871 nan 8.210 nan 0.000 0.443 479 G N 0.995 109.764 108.800 -0.052 0.000 2.619 479 G HA2 0.625 4.580 3.960 -0.007 0.000 0.296 479 G HA3 0.625 4.580 3.960 -0.007 0.000 0.296 479 G C -0.749 174.109 174.900 -0.070 0.000 1.334 479 G CA -0.446 44.651 45.100 -0.005 0.000 0.934 479 G HN 0.896 nan 8.290 nan 0.000 0.476 480 T N -1.909 112.610 114.554 -0.058 0.000 2.862 480 T HA 0.506 4.852 4.350 -0.007 0.000 0.276 480 T C 1.723 176.393 174.700 -0.049 0.000 0.974 480 T CA 0.437 62.486 62.100 -0.085 0.000 0.966 480 T CB 1.445 70.247 68.868 -0.110 0.000 1.072 480 T HN 0.940 nan 8.240 nan 0.000 0.538 481 G N -0.466 108.308 108.800 -0.042 0.000 2.498 481 G HA2 0.130 4.086 3.960 -0.007 0.000 0.219 481 G HA3 0.130 4.086 3.960 -0.007 0.000 0.219 481 G C 1.370 176.272 174.900 0.004 0.000 1.119 481 G CA 0.402 45.499 45.100 -0.005 0.000 0.766 481 G HN 1.095 nan 8.290 nan 0.000 0.552 482 A N -0.296 122.512 122.820 -0.020 0.000 2.251 482 A HA 0.326 4.642 4.320 -0.007 0.000 0.209 482 A C 1.489 179.069 177.584 -0.007 0.000 1.187 482 A CA 0.509 52.535 52.037 -0.018 0.000 0.823 482 A CB -0.942 18.022 19.000 -0.060 0.000 0.846 482 A HN 0.664 nan 8.150 nan 0.000 0.486 483 C N 0.524 119.827 119.300 0.004 0.000 2.500 483 C HA 0.710 5.166 4.460 -0.007 0.000 0.367 483 C C -0.193 174.824 174.990 0.045 0.000 1.283 483 C CA -0.522 58.504 59.018 0.012 0.000 2.456 483 C CB 0.377 28.154 27.740 0.062 0.000 2.457 483 C HN 0.674 nan 8.230 nan 0.000 0.632 484 E N 0.988 121.174 120.200 -0.024 0.000 2.354 484 E HA 0.459 4.805 4.350 -0.007 0.000 0.283 484 E C -2.300 174.099 176.600 -0.334 0.000 0.938 484 E CA -0.601 55.794 56.400 -0.008 0.000 0.777 484 E CB 0.876 30.629 29.700 0.089 0.000 1.222 484 E HN 0.693 nan 8.360 nan 0.000 0.423 485 Y N 1.624 121.704 120.300 -0.367 0.000 2.328 485 Y HA 0.503 5.048 4.550 -0.008 0.000 0.336 485 Y C -0.920 174.757 175.900 -0.372 0.000 0.960 485 Y CA -0.475 57.337 58.100 -0.480 0.000 1.134 485 Y CB 1.403 39.696 38.460 -0.277 0.000 1.166 485 Y HN 0.548 nan 8.280 nan 0.000 0.464 486 Y N -1.025 119.277 120.300 0.003 0.000 2.656 486 Y HA 0.455 5.001 4.550 -0.006 0.000 0.334 486 Y C 0.043 175.938 175.900 -0.008 0.000 1.179 486 Y CA -1.379 56.724 58.100 0.005 0.000 1.050 486 Y CB 0.476 38.977 38.460 0.068 0.000 1.308 486 Y HN 0.223 nan 8.280 nan 0.000 0.456 487 V N 1.822 121.877 119.914 0.236 0.000 2.343 487 V HA -0.083 4.033 4.120 -0.007 0.000 0.247 487 V C 0.331 176.552 176.094 0.213 0.000 1.051 487 V CA 2.508 64.905 62.300 0.163 0.000 1.036 487 V CB -0.299 31.612 31.823 0.146 0.000 0.654 487 V HN 0.797 nan 8.190 nan 0.000 0.451 488 M N -2.600 117.197 119.600 0.328 0.000 2.732 488 M HA 0.578 5.054 4.480 -0.007 0.000 0.272 488 M C -3.182 173.125 176.300 0.012 0.000 1.203 488 M CA -1.784 53.640 55.300 0.206 0.000 0.841 488 M CB 1.488 34.144 32.600 0.094 0.000 1.685 488 M HN -0.318 nan 8.290 nan 0.000 0.492 489 P HA 0.140 nan 4.420 nan 0.000 0.267 489 P C 0.753 177.815 177.300 -0.397 0.000 1.200 489 P CA 0.410 63.192 63.100 -0.531 0.000 0.772 489 P CB 0.550 32.062 31.700 -0.315 0.000 0.855 490 G N 1.840 110.394 108.800 -0.410 0.000 2.529 490 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.219 490 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.219 490 G C 1.381 176.011 174.900 -0.449 0.000 1.177 490 G CA 0.770 45.550 45.100 -0.532 0.000 0.773 490 G HN 0.613 nan 8.290 nan 0.000 0.573 491 E N -0.309 119.729 120.200 -0.270 0.000 2.110 491 E HA -0.112 4.234 4.350 -0.007 0.000 0.193 491 E C 2.622 179.123 176.600 -0.166 0.000 0.988 491 E CA 1.395 57.684 56.400 -0.185 0.000 0.804 491 E CB -0.081 29.543 29.700 -0.127 0.000 0.745 491 E HN 0.427 nan 8.360 nan 0.000 0.458 492 T N 0.548 114.996 114.554 -0.176 0.000 2.708 492 T HA -0.150 4.196 4.350 -0.007 0.000 0.266 492 T C 1.895 176.514 174.700 -0.135 0.000 1.037 492 T CA 1.321 63.346 62.100 -0.125 0.000 1.146 492 T CB -0.302 68.507 68.868 -0.099 0.000 0.865 492 T HN 0.305 nan 8.240 nan 0.000 0.435 493 A N 1.515 124.191 122.820 -0.239 0.000 1.877 493 A HA 0.198 4.514 4.320 -0.007 0.000 0.216 493 A C 2.667 180.159 177.584 -0.153 0.000 1.186 493 A CA 1.814 53.707 52.037 -0.240 0.000 0.620 493 A CB -1.182 17.487 19.000 -0.550 0.000 0.822 493 A HN 0.506 nan 8.150 nan 0.000 0.443 494 A N 0.489 123.205 122.820 -0.173 0.000 1.858 494 A HA -0.211 4.105 4.320 -0.007 0.000 0.216 494 A C 1.857 179.499 177.584 0.097 0.000 1.190 494 A CA 1.933 53.981 52.037 0.018 0.000 0.617 494 A CB -0.751 18.200 19.000 -0.081 0.000 0.827 494 A HN 0.528 nan 8.150 nan 0.000 0.443 495 N N 0.446 119.145 118.700 -0.002 0.000 2.272 495 N HA -0.076 4.660 4.740 -0.007 0.000 0.185 495 N C 1.673 177.192 175.510 0.016 0.000 1.014 495 N CA 1.468 54.524 53.050 0.010 0.000 0.870 495 N CB -0.494 37.979 38.487 -0.024 0.000 0.975 495 N HN 0.519 nan 8.380 nan 0.000 0.433 496 A N 0.504 123.319 122.820 -0.009 0.000 1.874 496 A HA 0.037 4.353 4.320 -0.007 0.000 0.214 496 A C 2.153 179.712 177.584 -0.041 0.000 1.189 496 A CA 0.856 52.880 52.037 -0.022 0.000 0.615 496 A CB -0.345 18.636 19.000 -0.032 0.000 0.830 496 A HN 0.188 nan 8.150 nan 0.000 0.443 497 M N -1.957 117.599 119.600 -0.073 0.000 2.419 497 M HA -0.002 4.474 4.480 -0.007 0.000 0.264 497 M C 0.878 176.967 176.300 -0.352 0.000 1.082 497 M CA 1.326 56.484 55.300 -0.236 0.000 1.119 497 M CB 0.086 32.472 32.600 -0.357 0.000 1.398 497 M HN 0.576 nan 8.290 nan 0.000 0.453 498 Y N -1.768 118.512 120.300 -0.032 0.000 2.445 498 Y HA 0.220 4.766 4.550 -0.007 0.000 0.247 498 Y C 2.294 178.179 175.900 -0.025 0.000 1.129 498 Y CA -0.042 58.041 58.100 -0.028 0.000 1.251 498 Y CB -0.117 38.323 38.460 -0.033 0.000 1.176 498 Y HN 0.087 nan 8.280 nan 0.000 0.522 499 S N 0.203 115.954 115.700 0.085 0.000 2.381 499 S HA -0.234 4.232 4.470 -0.007 0.000 0.230 499 S C 1.910 176.531 174.600 0.034 0.000 1.052 499 S CA 1.502 59.729 58.200 0.045 0.000 1.068 499 S CB -0.217 62.992 63.200 0.016 0.000 0.918 499 S HN 0.339 nan 8.310 nan 0.000 0.448 500 R N 1.869 122.381 120.500 0.020 0.000 2.858 500 R HA 0.072 4.408 4.340 -0.007 0.000 0.228 500 R C 1.187 177.503 176.300 0.027 0.000 1.471 500 R CA 0.354 56.462 56.100 0.013 0.000 1.342 500 R CB -1.015 29.282 30.300 -0.005 0.000 1.152 500 R HN 0.503 nan 8.270 nan 0.000 0.521 501 K N -0.189 120.238 120.400 0.045 0.000 2.469 501 K HA 0.164 4.480 4.320 -0.007 0.000 0.201 501 K C 0.745 177.361 176.600 0.026 0.000 1.028 501 K CA 0.299 56.614 56.287 0.047 0.000 1.170 501 K CB -0.961 31.582 32.500 0.070 0.000 0.874 501 K HN 0.337 nan 8.250 nan 0.000 0.507 514 P HA 0.219 nan 4.420 nan 0.000 0.220 514 P C 1.646 178.892 177.300 -0.089 0.000 1.152 514 P CA 2.111 65.179 63.100 -0.053 0.000 0.812 514 P CB -0.329 31.353 31.700 -0.030 0.000 0.792 515 I N -0.236 120.280 120.570 -0.090 0.000 2.315 515 I HA -0.110 4.056 4.170 -0.007 0.000 0.248 515 I C 2.536 178.497 176.117 -0.259 0.000 1.117 515 I CA 2.165 63.372 61.300 -0.155 0.000 1.404 515 I CB -2.146 35.818 38.000 -0.061 0.000 1.071 515 I HN 0.020 nan 8.210 nan 0.000 0.419 516 I N 1.110 121.582 120.570 -0.163 0.000 2.493 516 I HA 0.160 4.326 4.170 -0.007 0.000 0.254 516 I C 2.686 178.703 176.117 -0.166 0.000 1.160 516 I CA 2.179 63.385 61.300 -0.156 0.000 1.445 516 I CB -1.958 35.985 38.000 -0.094 0.000 1.086 516 I HN 0.521 nan 8.210 nan 0.000 0.433 517 G N -0.307 108.404 108.800 -0.149 0.000 2.408 517 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.215 517 G HA3 -0.157 3.799 3.960 -0.007 0.000 0.215 517 G C 1.847 176.648 174.900 -0.165 0.000 1.156 517 G CA 0.729 45.754 45.100 -0.126 0.000 0.793 517 G HN 0.602 nan 8.290 nan 0.000 0.535 518 K N -0.379 119.872 120.400 -0.249 0.000 2.057 518 K HA 0.064 4.380 4.320 -0.007 0.000 0.207 518 K C 2.607 178.940 176.600 -0.445 0.000 1.049 518 K CA 1.069 57.159 56.287 -0.329 0.000 0.931 518 K CB -0.212 32.025 32.500 -0.439 0.000 0.714 518 K HN 0.263 nan 8.250 nan 0.000 0.440 519 M N 0.461 119.712 119.600 -0.581 0.000 2.086 519 M HA -0.193 4.283 4.480 -0.007 0.000 0.261 519 M C 1.645 177.825 176.300 -0.200 0.000 1.067 519 M CA 1.755 56.809 55.300 -0.410 0.000 1.116 519 M CB -0.331 32.074 32.600 -0.325 0.000 1.348 519 M HN 0.154 nan 8.290 nan 0.000 0.407 520 N N 0.051 118.651 118.700 -0.165 0.000 2.309 520 N HA -0.144 4.592 4.740 -0.007 0.000 0.182 520 N C 1.092 176.557 175.510 -0.075 0.000 1.018 520 N CA 0.897 53.884 53.050 -0.105 0.000 0.876 520 N CB 0.040 38.475 38.487 -0.087 0.000 0.972 520 N HN 0.228 nan 8.380 nan 0.000 0.434 521 D N 0.504 120.858 120.400 -0.077 0.000 2.097 521 D HA -0.171 4.465 4.640 -0.007 0.000 0.195 521 D C 1.833 178.134 176.300 0.002 0.000 0.989 521 D CA 0.827 54.806 54.000 -0.035 0.000 0.827 521 D CB -0.213 40.568 40.800 -0.031 0.000 0.966 521 D HN 0.286 nan 8.370 nan 0.000 0.456 522 M N 0.134 119.736 119.600 0.003 0.000 2.108 522 M HA -0.159 4.317 4.480 -0.007 0.000 0.261 522 M C 1.968 178.289 176.300 0.036 0.000 1.066 522 M CA 1.419 56.759 55.300 0.067 0.000 1.107 522 M CB -0.089 32.553 32.600 0.070 0.000 1.356 522 M HN -0.061 nan 8.290 nan 0.000 0.406 523 I N 0.162 120.691 120.570 -0.069 0.000 2.163 523 I HA -0.316 3.850 4.170 -0.007 0.000 0.243 523 I C 2.578 178.698 176.117 0.005 0.000 1.085 523 I CA 1.559 62.807 61.300 -0.086 0.000 1.347 523 I CB -0.542 37.395 38.000 -0.106 0.000 1.044 523 I HN 0.432 nan 8.210 nan 0.000 0.408 524 Q N 0.606 120.407 119.800 0.002 0.000 2.167 524 Q HA -0.199 4.137 4.340 -0.007 0.000 0.202 524 Q C 2.161 178.177 176.000 0.027 0.000 0.970 524 Q CA 1.599 57.407 55.803 0.009 0.000 0.855 524 Q CB -0.230 28.504 28.738 -0.007 0.000 0.911 524 Q HN 0.435 nan 8.270 nan 0.000 0.438 525 M N -1.237 118.400 119.600 0.061 0.000 2.065 525 M HA -0.238 4.238 4.480 -0.007 0.000 0.259 525 M C 1.449 177.782 176.300 0.054 0.000 1.069 525 M CA 1.768 57.101 55.300 0.055 0.000 1.110 525 M CB -0.285 32.383 32.600 0.113 0.000 1.328 525 M HN 0.359 nan 8.290 nan 0.000 0.405 526 Y N 0.147 120.410 120.300 -0.062 0.000 2.207 526 Y HA -0.266 4.280 4.550 -0.007 0.000 0.287 526 Y C 2.480 178.353 175.900 -0.046 0.000 1.156 526 Y CA 1.886 59.954 58.100 -0.054 0.000 1.182 526 Y CB -0.520 37.892 38.460 -0.079 0.000 0.979 526 Y HN 0.347 nan 8.280 nan 0.000 0.521 527 T N -0.633 113.978 114.554 0.095 0.000 2.737 527 T HA -0.165 4.181 4.350 -0.007 0.000 0.265 527 T C 1.241 175.933 174.700 -0.014 0.000 1.038 527 T CA 1.512 63.640 62.100 0.047 0.000 1.144 527 T CB -0.354 68.530 68.868 0.027 0.000 0.866 527 T HN 0.293 nan 8.240 nan 0.000 0.434 528 D N 1.515 121.872 120.400 -0.071 0.000 2.104 528 D HA -0.053 4.582 4.640 -0.007 0.000 0.194 528 D C 1.627 177.695 176.300 -0.387 0.000 0.994 528 D CA 1.081 54.984 54.000 -0.161 0.000 0.830 528 D CB -0.140 40.567 40.800 -0.156 0.000 0.959 528 D HN 0.360 nan 8.370 nan 0.000 0.452 529 K N 0.308 120.415 120.400 -0.489 0.000 2.551 529 K HA 0.124 4.440 4.320 -0.007 0.000 0.204 529 K C 0.765 177.193 176.600 -0.288 0.000 1.033 529 K CA 0.102 55.855 56.287 -0.891 0.000 1.187 529 K CB 0.356 32.482 32.500 -0.623 0.000 0.900 529 K HN 0.075 nan 8.250 nan 0.000 0.499 530 S N -0.889 114.769 115.700 -0.070 0.000 2.911 530 S HA 0.203 4.669 4.470 -0.007 0.000 0.261 530 S C 0.243 174.931 174.600 0.147 0.000 1.021 530 S CA -0.734 57.548 58.200 0.137 0.000 1.222 530 S CB 0.426 63.812 63.200 0.311 0.000 1.171 530 S HN 0.004 nan 8.310 nan 0.000 0.669 531 R N 2.477 123.038 120.500 0.102 0.000 2.543 531 R HA 0.356 4.692 4.340 -0.007 0.000 0.277 531 R C -1.935 174.438 176.300 0.122 0.000 1.074 531 R CA -2.280 53.883 56.100 0.105 0.000 1.076 531 R CB -0.515 29.833 30.300 0.079 0.000 0.993 531 R HN 0.083 nan 8.270 nan 0.000 0.459 532 P HA -0.255 nan 4.420 nan 0.000 0.217 532 P C 1.099 178.416 177.300 0.028 0.000 1.158 532 P CA 1.721 64.852 63.100 0.052 0.000 0.887 532 P CB 0.225 31.944 31.700 0.032 0.000 0.792 533 K N -1.773 118.655 120.400 0.046 0.000 2.057 533 K HA -0.204 4.112 4.320 -0.007 0.000 0.206 533 K C 2.307 178.934 176.600 0.045 0.000 1.050 533 K CA 1.233 57.540 56.287 0.033 0.000 0.935 533 K CB -0.695 31.830 32.500 0.042 0.000 0.715 533 K HN 0.044 nan 8.250 nan 0.000 0.439 534 Y N 0.780 121.067 120.300 -0.023 0.000 2.181 534 Y HA -0.297 4.249 4.550 -0.007 0.000 0.288 534 Y C 2.193 178.060 175.900 -0.055 0.000 1.146 534 Y CA 1.695 59.778 58.100 -0.028 0.000 1.164 534 Y CB -0.358 38.092 38.460 -0.016 0.000 0.982 534 Y HN 0.158 nan 8.280 nan 0.000 0.515 535 C N -0.807 118.540 119.300 0.078 0.000 2.429 535 C HA -0.191 4.265 4.460 -0.007 0.000 0.277 535 C C 2.838 177.699 174.990 -0.216 0.000 1.262 535 C CA 1.888 60.835 59.018 -0.118 0.000 1.733 535 C CB -1.431 26.169 27.740 -0.232 0.000 2.010 535 C HN 0.668 nan 8.230 nan 0.000 0.483 536 T N -0.089 114.377 114.554 -0.148 0.000 2.904 536 T HA -0.116 4.229 4.350 -0.007 0.000 0.267 536 T C 1.635 176.319 174.700 -0.026 0.000 1.059 536 T CA 1.347 63.386 62.100 -0.101 0.000 1.137 536 T CB -0.251 68.569 68.868 -0.080 0.000 0.879 536 T HN 0.624 nan 8.240 nan 0.000 0.467 537 E N 0.123 120.267 120.200 -0.093 0.000 2.153 537 E HA -0.096 4.250 4.350 -0.007 0.000 0.194 537 E C 1.940 178.444 176.600 -0.159 0.000 0.988 537 E CA 0.800 57.125 56.400 -0.125 0.000 0.811 537 E CB 0.125 29.697 29.700 -0.212 0.000 0.746 537 E HN 0.225 nan 8.360 nan 0.000 0.466 538 K N -0.786 119.484 120.400 -0.216 0.000 2.393 538 K HA 0.088 4.403 4.320 -0.007 0.000 0.193 538 K C 1.073 177.756 176.600 0.138 0.000 1.026 538 K CA 0.705 56.900 56.287 -0.152 0.000 1.064 538 K CB 0.799 33.123 32.500 -0.292 0.000 0.833 538 K HN 0.249 nan 8.250 nan 0.000 0.521 539 G N 1.875 110.792 108.800 0.195 0.000 2.143 539 G HA2 -0.324 3.632 3.960 -0.007 0.000 0.248 539 G HA3 -0.324 3.632 3.960 -0.007 0.000 0.248 539 G C 0.867 175.713 174.900 -0.091 0.000 0.991 539 G CA 0.712 45.854 45.100 0.069 0.000 0.689 539 G HN 0.287 nan 8.290 nan 0.000 0.522 540 M N -1.180 118.318 119.600 -0.170 0.000 2.175 540 M HA 0.162 4.637 4.480 -0.007 0.000 0.264 540 M C 1.273 177.334 176.300 -0.398 0.000 1.063 540 M CA 1.494 56.623 55.300 -0.286 0.000 1.119 540 M CB 0.116 32.423 32.600 -0.490 0.000 1.377 540 M HN 0.297 nan 8.290 nan 0.000 0.415 541 V N 0.483 120.136 119.914 -0.434 0.000 2.656 541 V HA 0.161 4.277 4.120 -0.007 0.000 0.307 541 V C -0.182 175.817 176.094 -0.159 0.000 1.051 541 V CA -0.549 61.599 62.300 -0.253 0.000 0.893 541 V CB 1.940 33.593 31.823 -0.283 0.000 0.999 541 V HN 0.163 nan 8.190 nan 0.000 0.426 542 D N 3.284 123.628 120.400 -0.094 0.000 2.149 542 D HA 0.023 4.659 4.640 -0.007 0.000 0.201 542 D C 0.319 176.547 176.300 -0.120 0.000 0.972 542 D CA 1.204 55.130 54.000 -0.124 0.000 0.835 542 D CB 0.675 41.424 40.800 -0.085 0.000 0.966 542 D HN 0.633 nan 8.370 nan 0.000 0.476 543 E N -0.248 119.881 120.200 -0.118 0.000 2.321 543 E HA 0.253 4.599 4.350 -0.007 0.000 0.278 543 E C -1.470 175.028 176.600 -0.170 0.000 0.902 543 E CA -0.560 55.751 56.400 -0.149 0.000 0.758 543 E CB 1.715 31.303 29.700 -0.186 0.000 1.213 543 E HN -0.255 nan 8.360 nan 0.000 0.426 544 I N 4.810 125.287 120.570 -0.155 0.000 2.325 544 I HA 0.273 4.439 4.170 -0.007 0.000 0.291 544 I C 0.069 176.055 176.117 -0.219 0.000 1.019 544 I CA -0.627 60.579 61.300 -0.156 0.000 1.302 544 I CB 0.400 38.336 38.000 -0.108 0.000 1.401 544 I HN 0.427 nan 8.210 nan 0.000 0.485 545 V N 3.442 123.203 119.914 -0.256 0.000 2.815 545 V HA 0.620 4.736 4.120 -0.007 0.000 0.314 545 V C -0.108 175.890 176.094 -0.160 0.000 1.064 545 V CA -0.972 61.154 62.300 -0.290 0.000 0.952 545 V CB 2.101 33.571 31.823 -0.587 0.000 1.020 545 V HN 0.525 nan 8.190 nan 0.000 0.439 546 D N 3.375 123.742 120.400 -0.055 0.000 2.382 546 D HA 0.186 4.822 4.640 -0.007 0.000 0.240 546 D C 1.257 177.519 176.300 -0.063 0.000 1.146 546 D CA -0.272 53.751 54.000 0.039 0.000 0.897 546 D CB 0.790 41.711 40.800 0.201 0.000 1.197 546 D HN 0.506 nan 8.370 nan 0.000 0.432 547 M N 0.636 120.123 119.600 -0.187 0.000 2.202 547 M HA -0.129 4.347 4.480 -0.007 0.000 0.262 547 M C 1.763 177.938 176.300 -0.208 0.000 1.063 547 M CA 1.391 56.463 55.300 -0.380 0.000 1.097 547 M CB -1.360 30.640 32.600 -1.000 0.000 1.382 547 M HN 0.435 nan 8.290 nan 0.000 0.413 548 T N -2.969 111.551 114.554 -0.058 0.000 3.148 548 T HA 0.071 4.417 4.350 -0.007 0.000 0.253 548 T C 1.390 176.121 174.700 0.052 0.000 1.134 548 T CA 0.442 62.560 62.100 0.030 0.000 1.051 548 T CB 0.106 69.050 68.868 0.126 0.000 0.959 548 T HN 0.219 nan 8.240 nan 0.000 0.525 549 E N 0.620 120.846 120.200 0.044 0.000 2.460 549 E HA 0.190 4.536 4.350 -0.007 0.000 0.200 549 E C 2.054 178.715 176.600 0.102 0.000 1.011 549 E CA 0.105 56.572 56.400 0.112 0.000 0.912 549 E CB 0.422 30.205 29.700 0.138 0.000 0.953 549 E HN 0.386 nan 8.360 nan 0.000 0.494 550 V N 1.381 121.282 119.914 -0.022 0.000 2.261 550 V HA -0.251 3.865 4.120 -0.007 0.000 0.246 550 V C 2.642 178.731 176.094 -0.008 0.000 1.047 550 V CA 2.173 64.440 62.300 -0.055 0.000 1.015 550 V CB -0.517 31.235 31.823 -0.118 0.000 0.642 550 V HN 0.189 nan 8.190 nan 0.000 0.446 551 R N 0.709 121.176 120.500 -0.054 0.000 2.083 551 R HA -0.165 4.171 4.340 -0.007 0.000 0.237 551 R C -0.016 176.291 176.300 0.012 0.000 1.137 551 R CA 2.105 58.156 56.100 -0.082 0.000 0.951 551 R CB -1.480 28.758 30.300 -0.103 0.000 0.851 551 R HN 0.403 nan 8.270 nan 0.000 0.434 552 P HA -0.183 nan 4.420 nan 0.000 0.217 552 P C 0.516 177.856 177.300 0.066 0.000 1.151 552 P CA 1.444 64.600 63.100 0.093 0.000 0.849 552 P CB -0.143 31.637 31.700 0.134 0.000 0.787 553 Y N -1.142 119.142 120.300 -0.026 0.000 2.220 553 Y HA -0.082 4.464 4.550 -0.008 0.000 0.291 553 Y C 2.327 178.243 175.900 0.026 0.000 1.129 553 Y CA 0.958 59.049 58.100 -0.016 0.000 1.161 553 Y CB -0.993 37.465 38.460 -0.003 0.000 0.997 553 Y HN -0.122 nan 8.280 nan 0.000 0.522 554 I N -0.291 120.380 120.570 0.168 0.000 2.208 554 I HA -0.386 3.780 4.170 -0.007 0.000 0.245 554 I C 2.172 178.359 176.117 0.116 0.000 1.097 554 I CA 1.566 62.952 61.300 0.144 0.000 1.363 554 I CB -0.426 37.572 38.000 -0.003 0.000 1.051 554 I HN 0.315 nan 8.210 nan 0.000 0.413 555 Q N 0.426 120.240 119.800 0.023 0.000 2.079 555 Q HA -0.160 4.176 4.340 -0.007 0.000 0.200 555 Q C 2.483 178.348 176.000 -0.224 0.000 0.974 555 Q CA 1.665 57.454 55.803 -0.023 0.000 0.840 555 Q CB -0.261 28.496 28.738 0.032 0.000 0.898 555 Q HN 0.579 nan 8.270 nan 0.000 0.430 556 A N 0.838 123.409 122.820 -0.416 0.000 1.858 556 A HA -0.214 4.102 4.320 -0.007 0.000 0.216 556 A C 1.900 179.045 177.584 -0.732 0.000 1.190 556 A CA 1.379 52.746 52.037 -1.117 0.000 0.617 556 A CB -0.925 17.484 19.000 -0.987 0.000 0.827 556 A HN 0.477 nan 8.150 nan 0.000 0.443 557 F N 1.612 121.362 119.950 -0.334 0.000 2.069 557 F HA -0.201 4.321 4.527 -0.009 0.000 0.298 557 F C 2.404 178.110 175.800 -0.156 0.000 1.113 557 F CA 2.578 60.483 58.000 -0.160 0.000 1.214 557 F CB -0.921 38.041 39.000 -0.063 0.000 0.978 557 F HN 0.213 nan 8.300 nan 0.000 0.474 558 T N 0.234 114.602 114.554 -0.309 0.000 2.746 558 T HA -0.185 4.161 4.350 -0.007 0.000 0.267 558 T C 1.741 176.326 174.700 -0.192 0.000 1.039 558 T CA 1.764 63.672 62.100 -0.320 0.000 1.142 558 T CB -0.409 68.495 68.868 0.060 0.000 0.866 558 T HN 0.419 nan 8.240 nan 0.000 0.444 559 E N 1.003 121.088 120.200 -0.192 0.000 2.150 559 E HA -0.014 4.332 4.350 -0.007 0.000 0.193 559 E C 2.516 179.075 176.600 -0.070 0.000 0.985 559 E CA 0.836 57.197 56.400 -0.064 0.000 0.814 559 E CB -0.172 29.534 29.700 0.011 0.000 0.752 559 E HN 0.491 nan 8.360 nan 0.000 0.466 560 A N 1.405 124.042 122.820 -0.305 0.000 1.929 560 A HA -0.013 4.303 4.320 -0.007 0.000 0.216 560 A C 2.365 179.865 177.584 -0.141 0.000 1.176 560 A CA 1.367 53.331 52.037 -0.122 0.000 0.628 560 A CB -0.399 18.523 19.000 -0.129 0.000 0.816 560 A HN 0.274 nan 8.150 nan 0.000 0.444 561 A N -1.752 120.838 122.820 -0.383 0.000 1.969 561 A HA -0.053 4.263 4.320 -0.007 0.000 0.218 561 A C 1.903 179.227 177.584 -0.434 0.000 1.169 561 A CA 1.350 53.096 52.037 -0.485 0.000 0.635 561 A CB -0.632 17.850 19.000 -0.864 0.000 0.810 561 A HN 0.607 nan 8.150 nan 0.000 0.445 562 Y N -0.869 119.263 120.300 -0.278 0.000 2.466 562 Y HA 0.058 4.607 4.550 -0.002 0.000 0.272 562 Y C 2.402 178.275 175.900 -0.046 0.000 1.169 562 Y CA 0.696 58.616 58.100 -0.300 0.000 1.285 562 Y CB 0.067 38.375 38.460 -0.254 0.000 1.078 562 Y HN 0.483 nan 8.280 nan 0.000 0.523 563 Q N 0.864 120.778 119.800 0.191 0.000 2.084 563 Q HA -0.200 4.136 4.340 -0.007 0.000 0.202 563 Q C 0.318 176.554 176.000 0.393 0.000 0.978 563 Q CA 1.602 57.586 55.803 0.303 0.000 0.844 563 Q CB 0.160 29.058 28.738 0.266 0.000 0.898 563 Q HN 0.222 nan 8.270 nan 0.000 0.426 564 N N -0.081 118.795 118.700 0.293 0.000 2.666 564 N HA 0.219 4.955 4.740 -0.007 0.000 0.253 564 N C -2.926 172.686 175.510 0.170 0.000 1.621 564 N CA -1.443 51.815 53.050 0.346 0.000 0.785 564 N CB 1.147 39.814 38.487 0.301 0.000 1.332 564 N HN 0.044 nan 8.380 nan 0.000 0.514 565 P HA 0.131 nan 4.420 nan 0.000 0.271 565 P C 0.127 177.360 177.300 -0.111 0.000 1.218 565 P CA 0.010 63.018 63.100 -0.154 0.000 0.780 565 P CB 1.112 32.575 31.700 -0.396 0.000 0.901 566 Q N -0.254 119.427 119.800 -0.199 0.000 2.425 566 Q HA 0.139 4.475 4.340 -0.007 0.000 0.204 566 Q C 0.475 176.406 176.000 -0.114 0.000 0.933 566 Q CA 0.670 56.346 55.803 -0.213 0.000 0.939 566 Q CB 0.292 28.850 28.738 -0.300 0.000 1.044 566 Q HN 0.394 nan 8.270 nan 0.000 0.513 567 S N -0.367 115.268 115.700 -0.107 0.000 2.536 567 S HA 0.675 5.141 4.470 -0.007 0.000 0.271 567 S C -1.380 173.183 174.600 -0.061 0.000 1.134 567 S CA -0.605 57.553 58.200 -0.070 0.000 0.897 567 S CB 0.928 64.074 63.200 -0.089 0.000 1.094 567 S HN 0.092 nan 8.310 nan 0.000 0.473 568 I N 2.297 122.872 120.570 0.009 0.000 2.545 568 I HA 0.492 4.658 4.170 -0.007 0.000 0.292 568 I C -0.643 175.494 176.117 0.033 0.000 1.040 568 I CA -0.673 60.669 61.300 0.070 0.000 1.068 568 I CB 1.984 40.120 38.000 0.227 0.000 1.251 568 I HN 0.619 nan 8.210 nan 0.000 0.424 569 C N 7.860 127.170 119.300 0.017 0.000 2.293 569 C HA 0.567 5.022 4.460 -0.007 0.000 0.323 569 C C -2.313 172.665 174.990 -0.020 0.000 1.240 569 C CA -1.887 57.118 59.018 -0.021 0.000 1.497 569 C CB 0.418 28.122 27.740 -0.059 0.000 2.171 569 C HN 0.483 nan 8.230 nan 0.000 0.465 570 P HA 0.108 nan 4.420 nan 0.000 0.267 570 P C 0.652 177.801 177.300 -0.251 0.000 1.200 570 P CA 0.221 63.205 63.100 -0.195 0.000 0.772 570 P CB 0.443 31.882 31.700 -0.435 0.000 0.855 571 M N 1.935 121.476 119.600 -0.098 0.000 2.149 571 M HA -0.186 4.289 4.480 -0.007 0.000 0.261 571 M C 1.885 178.238 176.300 0.088 0.000 1.064 571 M CA 1.730 57.074 55.300 0.074 0.000 1.102 571 M CB -0.934 31.803 32.600 0.228 0.000 1.369 571 M HN 0.484 nan 8.290 nan 0.000 0.408 572 H N -1.498 117.618 119.070 0.076 0.000 2.546 572 H HA 0.019 4.572 4.556 -0.005 0.000 0.277 572 H C 0.874 176.205 175.328 0.005 0.000 1.004 572 H CA 0.891 56.960 56.048 0.035 0.000 1.231 572 H CB -0.599 29.184 29.762 0.036 0.000 1.382 572 H HN 0.519 nan 8.280 nan 0.000 0.580 573 Q N 0.374 120.030 119.800 -0.240 0.000 2.219 573 Q HA 0.288 4.624 4.340 -0.007 0.000 0.209 573 Q C 0.025 175.963 176.000 -0.102 0.000 0.854 573 Q CA -0.317 55.399 55.803 -0.146 0.000 0.960 573 Q CB 0.758 29.386 28.738 -0.182 0.000 1.116 573 Q HN 0.333 nan 8.270 nan 0.000 0.500 574 M N 0.716 120.264 119.600 -0.087 0.000 2.217 574 M HA 0.035 4.511 4.480 -0.007 0.000 0.354 574 M C 0.565 176.810 176.300 -0.092 0.000 1.225 574 M CA -0.061 55.197 55.300 -0.070 0.000 1.137 574 M CB 0.974 33.570 32.600 -0.006 0.000 1.576 574 M HN 0.169 nan 8.290 nan 0.000 0.461 575 L N 2.490 123.660 121.223 -0.088 0.000 2.316 575 L HA 0.053 4.388 4.340 -0.007 0.000 0.207 575 L C 2.056 178.883 176.870 -0.071 0.000 1.070 575 L CA 1.846 56.640 54.840 -0.078 0.000 0.820 575 L CB -0.351 41.668 42.059 -0.066 0.000 0.992 575 L HN 0.780 nan 8.230 nan 0.000 0.466 576 T N 1.147 115.645 114.554 -0.093 0.000 2.635 576 T HA -0.133 4.213 4.350 -0.007 0.000 0.267 576 T C -0.573 174.136 174.700 0.015 0.000 1.040 576 T CA 2.148 64.201 62.100 -0.078 0.000 1.156 576 T CB -1.307 67.466 68.868 -0.159 0.000 0.863 576 T HN 0.272 nan 8.240 nan 0.000 0.430 577 P HA -0.022 nan 4.420 nan 0.000 0.216 577 P C 1.437 178.710 177.300 -0.045 0.000 1.150 577 P CA 1.108 64.157 63.100 -0.086 0.000 0.837 577 P CB 0.036 31.458 31.700 -0.463 0.000 0.786 578 R N -0.694 119.728 120.500 -0.130 0.000 2.057 578 R HA 0.023 4.359 4.340 -0.007 0.000 0.229 578 R C 2.516 178.888 176.300 0.120 0.000 1.136 578 R CA 1.646 57.757 56.100 0.019 0.000 0.952 578 R CB -1.530 28.745 30.300 -0.041 0.000 0.848 578 R HN 0.077 nan 8.270 nan 0.000 0.430 579 S N -0.274 115.491 115.700 0.108 0.000 2.382 579 S HA -0.139 4.327 4.470 -0.007 0.000 0.228 579 S C 1.829 176.591 174.600 0.271 0.000 1.027 579 S CA 1.775 60.082 58.200 0.179 0.000 0.991 579 S CB -0.341 62.976 63.200 0.194 0.000 0.823 579 S HN 0.408 nan 8.310 nan 0.000 0.469 580 T N 1.688 116.420 114.554 0.297 0.000 2.674 580 T HA -0.117 4.229 4.350 -0.007 0.000 0.265 580 T C 1.951 176.799 174.700 0.246 0.000 1.039 580 T CA 1.608 63.894 62.100 0.309 0.000 1.150 580 T CB -0.249 68.790 68.868 0.285 0.000 0.864 580 T HN 0.264 nan 8.240 nan 0.000 0.427 581 R N 1.483 122.125 120.500 0.237 0.000 2.080 581 R HA -0.098 4.238 4.340 -0.007 0.000 0.236 581 R C 2.291 178.689 176.300 0.163 0.000 1.137 581 R CA 1.645 57.859 56.100 0.190 0.000 0.943 581 R CB -0.572 29.877 30.300 0.249 0.000 0.846 581 R HN 0.264 nan 8.270 nan 0.000 0.431 582 E N -0.338 119.965 120.200 0.172 0.000 2.118 582 E HA -0.217 4.129 4.350 -0.007 0.000 0.195 582 E C 1.856 178.570 176.600 0.190 0.000 0.992 582 E CA 1.240 57.727 56.400 0.145 0.000 0.804 582 E CB -0.458 29.295 29.700 0.088 0.000 0.741 582 E HN 0.381 nan 8.360 nan 0.000 0.458 583 F N 1.960 121.946 119.950 0.061 0.000 2.171 583 F HA -0.146 4.377 4.527 -0.006 0.000 0.300 583 F C 2.076 177.898 175.800 0.036 0.000 1.090 583 F CA 1.467 59.486 58.000 0.033 0.000 1.293 583 F CB 0.120 39.076 39.000 -0.073 0.000 1.013 583 F HN -0.017 nan 8.300 nan 0.000 0.486 584 E N -0.914 119.367 120.200 0.136 0.000 2.150 584 E HA -0.167 4.179 4.350 -0.007 0.000 0.193 584 E C 2.068 178.650 176.600 -0.031 0.000 0.985 584 E CA 1.767 58.188 56.400 0.035 0.000 0.814 584 E CB -0.209 29.536 29.700 0.076 0.000 0.752 584 E HN 0.526 nan 8.360 nan 0.000 0.466 585 T N -2.065 112.499 114.554 0.017 0.000 3.040 585 T HA 0.015 4.361 4.350 -0.007 0.000 0.252 585 T C 1.485 176.202 174.700 0.029 0.000 1.064 585 T CA -0.023 62.087 62.100 0.016 0.000 1.110 585 T CB -0.084 68.809 68.868 0.042 0.000 0.921 585 T HN 0.101 nan 8.240 nan 0.000 0.480 586 F N 2.360 122.242 119.950 -0.114 0.000 2.582 586 F HA 0.532 5.055 4.527 -0.006 0.000 0.290 586 F C 1.067 176.754 175.800 -0.188 0.000 1.115 586 F CA 0.808 58.739 58.000 -0.116 0.000 1.445 586 F CB 0.446 39.403 39.000 -0.073 0.000 1.126 586 F HN 0.557 nan 8.300 nan 0.000 0.574 587 G N 0.000 108.644 108.800 -0.259 0.000 5.446 587 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 587 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 587 G CA 0.000 44.830 45.100 -0.450 0.000 0.502 587 G HN 0.000 nan 8.290 nan 0.000 0.925