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 2vus_1_G DATA FIRST_RESID 3 DATA SEQUENCE QQKKTIAVVN ATGRQAASLI RVAAAVGHHV RAQVHSLKGL IAEELQAIPN DATA SEQUENCE VTLFQGPLLN NVPLMDTLFE GAHLAFINTT SQAGDEIAIG KDLADAAKRA DATA SEQUENCE GTIQHYIYSS MPDHSLYGPW PAVPMWAPKF TVENYVRQLG LPSTFVYAGI DATA SEQUENCE YNNNFTSLPY PLFQMELMPD GTFEWHAPFD PDIPLPWLDA EHDVGPALLQ DATA SEQUENCE IFKDGPQKWN GHRIALTFET LSPVQVCAAF SRALNRRVTY VQVPKVEIKV DATA SEQUENCE NIPVGYREQL EAIEVVFGEH KAPYFPLPEF SXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXRVTDEAR KLWSGWRDME EYAREVFPIE EEANGLDWML 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.010 176.000 0.017 0.000 1.003 3 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 3 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 4 Q N 1.143 120.954 119.800 0.019 0.000 2.212 4 Q HA 0.479 4.819 4.340 -0.000 0.000 0.238 4 Q C -0.961 175.015 176.000 -0.039 0.000 0.955 4 Q CA -0.490 55.308 55.803 -0.008 0.000 0.906 4 Q CB 0.914 29.662 28.738 0.016 0.000 1.215 4 Q HN -0.086 nan 8.270 nan 0.000 0.478 5 K N 1.679 121.992 120.400 -0.146 0.000 2.322 5 K HA 0.271 4.591 4.320 -0.000 0.000 0.283 5 K C -0.402 176.164 176.600 -0.057 0.000 1.042 5 K CA -0.008 56.053 56.287 -0.376 0.000 0.958 5 K CB 0.476 32.623 32.500 -0.588 0.000 0.984 5 K HN 0.459 nan 8.250 nan 0.000 0.473 6 K N 0.739 121.244 120.400 0.175 0.000 2.245 6 K HA 0.364 4.684 4.320 -0.000 0.000 0.234 6 K C -0.145 176.568 176.600 0.188 0.000 1.021 6 K CA -0.798 55.614 56.287 0.209 0.000 0.898 6 K CB 0.981 33.622 32.500 0.235 0.000 1.163 6 K HN 0.310 nan 8.250 nan 0.000 0.459 7 T N 1.733 116.293 114.554 0.010 0.000 2.780 7 T HA 0.350 4.700 4.350 -0.000 0.000 0.294 7 T C 0.048 174.734 174.700 -0.022 0.000 0.949 7 T CA -0.335 61.768 62.100 0.004 0.000 1.074 7 T CB -0.014 68.786 68.868 -0.113 0.000 0.910 7 T HN 0.266 nan 8.240 nan 0.000 0.501 8 I N 2.644 123.205 120.570 -0.014 0.000 2.377 8 I HA 0.597 4.767 4.170 -0.000 0.000 0.293 8 I C 0.333 176.448 176.117 -0.005 0.000 0.987 8 I CA -1.092 60.174 61.300 -0.057 0.000 1.185 8 I CB 1.533 39.463 38.000 -0.116 0.000 1.341 8 I HN 0.576 nan 8.210 nan 0.000 0.455 9 A N 6.438 129.266 122.820 0.013 0.000 2.305 9 A HA 0.853 5.173 4.320 -0.000 0.000 0.322 9 A C -0.564 176.991 177.584 -0.047 0.000 1.187 9 A CA -0.412 51.584 52.037 -0.067 0.000 0.825 9 A CB 1.054 19.924 19.000 -0.217 0.000 1.164 9 A HN 0.489 nan 8.150 nan 0.000 0.498 10 V N 1.906 121.777 119.914 -0.072 0.000 3.114 10 V HA 0.695 4.815 4.120 -0.000 0.000 0.308 10 V C -0.167 175.881 176.094 -0.077 0.000 1.168 10 V CA -0.429 61.851 62.300 -0.033 0.000 1.015 10 V CB 1.907 33.766 31.823 0.059 0.000 1.050 10 V HN 1.251 nan 8.190 nan 0.000 0.433 11 V N -0.834 119.035 119.914 -0.076 0.000 3.126 11 V HA 0.693 4.813 4.120 -0.000 0.000 0.314 11 V C 0.055 176.121 176.094 -0.047 0.000 1.138 11 V CA -1.064 61.193 62.300 -0.072 0.000 1.034 11 V CB 1.856 33.650 31.823 -0.049 0.000 1.075 11 V HN 0.878 nan 8.190 nan 0.000 0.442 12 N N 0.142 118.801 118.700 -0.067 0.000 2.705 12 N HA -0.238 4.502 4.740 -0.000 0.000 0.255 12 N C 1.235 176.752 175.510 0.011 0.000 1.008 12 N CA 0.975 54.024 53.050 -0.002 0.000 0.742 12 N CB -0.865 37.680 38.487 0.096 0.000 0.906 12 N HN 1.356 nan 8.380 nan 0.000 0.541 13 A N 0.304 123.109 122.820 -0.026 0.000 1.948 13 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 13 A C 2.287 179.876 177.584 0.008 0.000 1.177 13 A CA 2.436 54.468 52.037 -0.008 0.000 0.636 13 A CB -0.649 18.326 19.000 -0.041 0.000 0.815 13 A HN 0.679 nan 8.150 nan 0.000 0.449 14 T N -2.388 112.176 114.554 0.016 0.000 3.035 14 T HA 0.264 4.614 4.350 -0.000 0.000 0.268 14 T C 1.105 175.823 174.700 0.031 0.000 1.109 14 T CA 0.535 62.649 62.100 0.024 0.000 1.119 14 T CB -0.716 68.175 68.868 0.038 0.000 0.900 14 T HN 0.582 nan 8.240 nan 0.000 0.503 15 G N 0.647 109.476 108.800 0.049 0.000 2.554 15 G HA2 0.238 4.198 3.960 -0.000 0.000 0.238 15 G HA3 0.238 4.198 3.960 -0.000 0.000 0.238 15 G C 0.707 175.615 174.900 0.014 0.000 1.259 15 G CA -0.714 44.414 45.100 0.048 0.000 0.843 15 G HN 0.342 nan 8.290 nan 0.000 0.582 16 R N 0.363 120.832 120.500 -0.051 0.000 2.103 16 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 16 R C 2.775 179.022 176.300 -0.089 0.000 1.142 16 R CA 2.081 58.096 56.100 -0.141 0.000 0.960 16 R CB -0.125 29.938 30.300 -0.395 0.000 0.858 16 R HN 0.724 nan 8.270 nan 0.000 0.439 17 Q N -0.373 119.434 119.800 0.012 0.000 2.046 17 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 17 Q C 2.237 178.306 176.000 0.114 0.000 0.975 17 Q CA 1.564 57.428 55.803 0.101 0.000 0.836 17 Q CB -0.134 28.805 28.738 0.336 0.000 0.896 17 Q HN 0.364 nan 8.270 nan 0.000 0.428 18 A N 1.240 124.195 122.820 0.225 0.000 1.855 18 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 18 A C 2.351 179.969 177.584 0.056 0.000 1.191 18 A CA 1.595 53.755 52.037 0.206 0.000 0.613 18 A CB -1.006 18.096 19.000 0.170 0.000 0.829 18 A HN 0.395 nan 8.150 nan 0.000 0.442 19 A N -0.760 122.072 122.820 0.021 0.000 1.948 19 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 19 A C 2.484 180.042 177.584 -0.044 0.000 1.177 19 A CA 2.388 54.416 52.037 -0.015 0.000 0.636 19 A CB -1.027 17.962 19.000 -0.019 0.000 0.815 19 A HN 0.563 nan 8.150 nan 0.000 0.449 20 S N -0.994 114.668 115.700 -0.063 0.000 2.368 20 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 20 S C 1.909 176.429 174.600 -0.134 0.000 1.030 20 S CA 1.559 59.699 58.200 -0.101 0.000 0.999 20 S CB -0.409 62.723 63.200 -0.114 0.000 0.844 20 S HN 0.534 nan 8.310 nan 0.000 0.459 21 L N 1.591 122.728 121.223 -0.143 0.000 2.072 21 L HA 0.155 4.495 4.340 -0.000 0.000 0.205 21 L C 2.002 178.812 176.870 -0.099 0.000 1.079 21 L CA 1.591 56.333 54.840 -0.163 0.000 0.752 21 L CB -0.604 41.338 42.059 -0.195 0.000 0.906 21 L HN 0.389 nan 8.230 nan 0.000 0.436 22 I N -0.608 119.928 120.570 -0.056 0.000 2.179 22 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 22 I C 2.625 178.709 176.117 -0.055 0.000 1.088 22 I CA 1.325 62.599 61.300 -0.044 0.000 1.357 22 I CB -0.425 37.558 38.000 -0.028 0.000 1.051 22 I HN 0.282 nan 8.210 nan 0.000 0.409 23 R N 0.309 120.771 120.500 -0.063 0.000 2.073 23 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 23 R C 2.336 178.592 176.300 -0.074 0.000 1.134 23 R CA 1.329 57.391 56.100 -0.065 0.000 0.952 23 R CB -0.689 29.570 30.300 -0.068 0.000 0.850 23 R HN 0.212 nan 8.270 nan 0.000 0.433 24 V N 1.295 121.149 119.914 -0.099 0.000 2.237 24 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 24 V C 2.542 178.599 176.094 -0.062 0.000 1.046 24 V CA 2.099 64.333 62.300 -0.111 0.000 1.007 24 V CB -0.835 30.883 31.823 -0.175 0.000 0.638 24 V HN 0.441 nan 8.190 nan 0.000 0.445 25 A N -0.128 122.654 122.820 -0.064 0.000 1.883 25 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 25 A C 2.417 180.040 177.584 0.064 0.000 1.186 25 A CA 2.408 54.439 52.037 -0.009 0.000 0.624 25 A CB -0.946 17.970 19.000 -0.140 0.000 0.822 25 A HN 0.612 nan 8.150 nan 0.000 0.444 26 A N -0.208 122.611 122.820 -0.003 0.000 1.902 26 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 26 A C 2.530 180.094 177.584 -0.033 0.000 1.181 26 A CA 2.268 54.291 52.037 -0.022 0.000 0.623 26 A CB -1.094 17.882 19.000 -0.040 0.000 0.818 26 A HN 1.131 nan 8.150 nan 0.000 0.443 27 A N -0.060 122.741 122.820 -0.032 0.000 1.908 27 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 27 A C 2.199 179.763 177.584 -0.033 0.000 1.181 27 A CA 2.287 54.301 52.037 -0.038 0.000 0.627 27 A CB -1.248 17.725 19.000 -0.045 0.000 0.818 27 A HN 1.076 nan 8.150 nan 0.000 0.445 28 V N -3.531 116.380 119.914 -0.005 0.000 3.141 28 V HA 0.401 4.521 4.120 -0.000 0.000 0.265 28 V C 1.594 177.648 176.094 -0.067 0.000 1.126 28 V CA 1.175 63.469 62.300 -0.009 0.000 1.141 28 V CB -0.929 30.924 31.823 0.050 0.000 0.743 28 V HN 1.453 nan 8.190 nan 0.000 0.492 29 G N -1.251 107.503 108.800 -0.077 0.000 2.227 29 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.168 29 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.168 29 G C -0.015 174.747 174.900 -0.229 0.000 1.006 29 G CA -0.019 44.981 45.100 -0.168 0.000 0.684 29 G HN 0.633 nan 8.290 nan 0.000 0.489 30 H N 0.136 119.127 119.070 -0.132 0.000 2.547 30 H HA 0.430 4.986 4.556 -0.000 0.000 0.362 30 H C -0.069 175.151 175.328 -0.180 0.000 1.181 30 H CA 0.141 56.120 56.048 -0.114 0.000 1.376 30 H CB 0.711 30.439 29.762 -0.057 0.000 1.488 30 H HN 0.364 nan 8.280 nan 0.000 0.583 31 H N 0.002 119.122 119.070 0.084 0.000 2.473 31 H HA 0.280 4.836 4.556 -0.000 0.000 0.327 31 H C -0.431 174.901 175.328 0.007 0.000 1.105 31 H CA -0.422 55.637 56.048 0.018 0.000 1.280 31 H CB 1.041 30.797 29.762 -0.011 0.000 1.450 31 H HN 0.137 nan 8.280 nan 0.000 0.492 32 V N 4.487 124.462 119.914 0.101 0.000 2.495 32 V HA 0.414 4.534 4.120 -0.000 0.000 0.298 32 V C -0.188 175.911 176.094 0.008 0.000 1.031 32 V CA -0.838 61.482 62.300 0.033 0.000 0.871 32 V CB 1.548 33.367 31.823 -0.006 0.000 0.988 32 V HN 0.767 nan 8.190 nan 0.000 0.432 33 R N 3.343 123.852 120.500 0.015 0.000 2.320 33 R HA 0.786 5.126 4.340 -0.000 0.000 0.319 33 R C -0.529 175.781 176.300 0.017 0.000 0.969 33 R CA -0.226 55.905 56.100 0.052 0.000 0.857 33 R CB 1.865 32.266 30.300 0.169 0.000 1.160 33 R HN 0.803 nan 8.270 nan 0.000 0.491 34 A N 2.203 124.985 122.820 -0.063 0.000 2.374 34 A HA 0.409 4.729 4.320 -0.000 0.000 0.317 34 A C -1.087 176.477 177.584 -0.032 0.000 1.094 34 A CA -0.709 51.298 52.037 -0.050 0.000 0.765 34 A CB 1.853 20.811 19.000 -0.069 0.000 1.268 34 A HN 0.493 nan 8.150 nan 0.000 0.438 35 Q N 1.180 120.961 119.800 -0.031 0.000 2.256 35 Q HA 0.609 4.949 4.340 -0.000 0.000 0.257 35 Q C -1.125 174.784 176.000 -0.152 0.000 0.936 35 Q CA -0.392 55.384 55.803 -0.046 0.000 0.903 35 Q CB 1.530 30.229 28.738 -0.065 0.000 1.263 35 Q HN 1.075 nan 8.270 nan 0.000 0.440 36 V N 1.444 121.256 119.914 -0.170 0.000 2.876 36 V HA 0.429 4.549 4.120 -0.000 0.000 0.312 36 V C 0.715 176.657 176.094 -0.252 0.000 1.085 36 V CA -0.756 61.418 62.300 -0.210 0.000 0.945 36 V CB 1.710 33.478 31.823 -0.092 0.000 1.017 36 V HN 0.896 nan 8.190 nan 0.000 0.428 37 H N 1.153 120.234 119.070 0.018 0.000 2.436 37 H HA 0.269 4.824 4.556 -0.000 0.000 0.294 37 H C 0.952 176.290 175.328 0.018 0.000 1.048 37 H CA 1.467 57.527 56.048 0.020 0.000 1.353 37 H CB 0.805 30.578 29.762 0.018 0.000 1.414 37 H HN 0.729 nan 8.280 nan 0.000 0.536 38 S N -0.723 115.035 115.700 0.097 0.000 2.541 38 S HA 0.297 4.767 4.470 -0.000 0.000 0.271 38 S C 0.434 175.049 174.600 0.026 0.000 1.133 38 S CA -0.696 57.539 58.200 0.058 0.000 0.876 38 S CB 1.086 64.325 63.200 0.065 0.000 1.105 38 S HN 0.126 nan 8.310 nan 0.000 0.470 39 L N 2.298 123.529 121.223 0.014 0.000 2.558 39 L HA 0.246 4.586 4.340 -0.000 0.000 0.225 39 L C 0.379 177.251 176.870 0.004 0.000 1.128 39 L CA 0.519 55.359 54.840 -0.001 0.000 0.868 39 L CB -0.087 41.968 42.059 -0.008 0.000 1.006 39 L HN 0.483 nan 8.230 nan 0.000 0.454 40 K N 0.821 121.230 120.400 0.015 0.000 2.258 40 K HA 0.565 4.885 4.320 -0.000 0.000 0.284 40 K C 0.081 176.693 176.600 0.019 0.000 1.051 40 K CA -0.049 56.247 56.287 0.015 0.000 0.923 40 K CB 1.323 33.835 32.500 0.019 0.000 1.046 40 K HN 0.081 nan 8.250 nan 0.000 0.474 41 G N 1.326 110.135 108.800 0.014 0.000 2.312 41 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.347 41 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.347 41 G C 0.188 175.094 174.900 0.011 0.000 1.564 41 G CA -1.054 44.056 45.100 0.017 0.000 0.981 41 G HN 0.465 nan 8.290 nan 0.000 0.678 42 L N 0.890 122.121 121.223 0.013 0.000 1.944 42 L HA -0.095 4.245 4.340 -0.000 0.000 0.218 42 L C 3.051 179.922 176.870 0.002 0.000 1.075 42 L CA 1.852 56.696 54.840 0.007 0.000 0.767 42 L CB -0.746 41.319 42.059 0.010 0.000 0.890 42 L HN 0.657 nan 8.230 nan 0.000 0.434 43 I N 0.222 120.795 120.570 0.005 0.000 2.145 43 I HA -0.365 3.805 4.170 -0.000 0.000 0.244 43 I C 2.887 178.999 176.117 -0.009 0.000 1.075 43 I CA 1.425 62.724 61.300 -0.001 0.000 1.332 43 I CB -0.605 37.397 38.000 0.004 0.000 1.033 43 I HN 0.316 nan 8.210 nan 0.000 0.410 44 A N 0.552 123.370 122.820 -0.005 0.000 1.865 44 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 44 A C 2.217 179.787 177.584 -0.022 0.000 1.191 44 A CA 2.018 54.046 52.037 -0.014 0.000 0.623 44 A CB -0.706 18.291 19.000 -0.005 0.000 0.826 44 A HN 0.496 nan 8.150 nan 0.000 0.444 45 E N -0.717 119.474 120.200 -0.015 0.000 2.153 45 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 45 E C 2.058 178.644 176.600 -0.023 0.000 0.988 45 E CA 1.126 57.515 56.400 -0.018 0.000 0.811 45 E CB -0.126 29.567 29.700 -0.011 0.000 0.746 45 E HN 0.824 nan 8.360 nan 0.000 0.466 46 E N 1.065 121.252 120.200 -0.021 0.000 2.017 46 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 46 E C 2.174 178.754 176.600 -0.032 0.000 0.997 46 E CA 0.901 57.286 56.400 -0.024 0.000 0.804 46 E CB -0.032 29.656 29.700 -0.020 0.000 0.757 46 E HN 0.188 nan 8.360 nan 0.000 0.448 47 L N 0.654 121.856 121.223 -0.035 0.000 2.079 47 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 47 L C 2.855 179.691 176.870 -0.056 0.000 1.081 47 L CA 1.263 56.076 54.840 -0.045 0.000 0.752 47 L CB -0.596 41.435 42.059 -0.047 0.000 0.896 47 L HN 0.234 nan 8.230 nan 0.000 0.433 48 Q N 0.630 120.396 119.800 -0.057 0.000 2.181 48 Q HA -0.178 4.162 4.340 -0.000 0.000 0.205 48 Q C 2.172 178.139 176.000 -0.055 0.000 0.980 48 Q CA 1.995 57.758 55.803 -0.067 0.000 0.862 48 Q CB -0.218 28.485 28.738 -0.059 0.000 0.905 48 Q HN 0.455 nan 8.270 nan 0.000 0.429 49 A N 0.399 123.193 122.820 -0.043 0.000 1.873 49 A HA 0.000 4.320 4.320 -0.000 0.000 0.215 49 A C 0.885 178.446 177.584 -0.038 0.000 1.186 49 A CA 0.734 52.750 52.037 -0.036 0.000 0.616 49 A CB -0.802 18.180 19.000 -0.030 0.000 0.823 49 A HN 0.447 nan 8.150 nan 0.000 0.442 50 I N 1.073 121.619 120.570 -0.041 0.000 2.906 50 I HA -0.084 4.086 4.170 -0.000 0.000 0.301 50 I C -1.336 174.756 176.117 -0.042 0.000 1.221 50 I CA -0.970 60.305 61.300 -0.042 0.000 1.435 50 I CB -0.011 37.962 38.000 -0.045 0.000 1.345 50 I HN 0.156 nan 8.210 nan 0.000 0.558 51 P HA -0.232 nan 4.420 nan 0.000 0.205 51 P C 0.539 177.821 177.300 -0.029 0.000 1.046 51 P CA 1.569 64.648 63.100 -0.035 0.000 0.968 51 P CB -0.007 31.669 31.700 -0.040 0.000 0.753 52 N N -0.560 118.114 118.700 -0.043 0.000 2.466 52 N HA 0.046 4.786 4.740 -0.000 0.000 0.211 52 N C -0.566 174.948 175.510 0.008 0.000 1.256 52 N CA 0.386 53.423 53.050 -0.021 0.000 0.840 52 N CB -0.198 38.185 38.487 -0.172 0.000 1.079 52 N HN 0.072 nan 8.380 nan 0.000 0.466 53 V N 0.851 120.749 119.914 -0.026 0.000 2.417 53 V HA 0.263 4.383 4.120 -0.000 0.000 0.291 53 V C 0.245 176.275 176.094 -0.108 0.000 1.024 53 V CA -0.541 61.726 62.300 -0.055 0.000 0.861 53 V CB 1.838 33.620 31.823 -0.067 0.000 0.985 53 V HN 0.015 nan 8.190 nan 0.000 0.436 54 T N 6.711 121.163 114.554 -0.169 0.000 2.779 54 T HA 0.662 5.012 4.350 -0.000 0.000 0.280 54 T C -0.312 174.007 174.700 -0.636 0.000 0.987 54 T CA -0.298 61.591 62.100 -0.351 0.000 0.966 54 T CB 0.898 69.579 68.868 -0.312 0.000 0.933 54 T HN 0.336 nan 8.240 nan 0.000 0.442 55 L N 2.952 123.776 121.223 -0.664 0.000 2.334 55 L HA 0.685 5.025 4.340 -0.000 0.000 0.272 55 L C -1.051 175.288 176.870 -0.885 0.000 1.020 55 L CA -1.002 53.459 54.840 -0.632 0.000 0.812 55 L CB 1.169 43.054 42.059 -0.290 0.000 1.264 55 L HN 0.552 nan 8.230 nan 0.000 0.439 56 F N 0.625 120.537 119.950 -0.064 0.000 2.577 56 F HA 0.300 4.827 4.527 -0.000 0.000 0.344 56 F C 0.087 175.847 175.800 -0.067 0.000 1.145 56 F CA -0.606 57.358 58.000 -0.061 0.000 0.996 56 F CB 1.480 40.437 39.000 -0.073 0.000 1.248 56 F HN 0.385 nan 8.300 nan 0.000 0.447 57 Q N 2.669 122.525 119.800 0.093 0.000 2.314 57 Q HA 0.634 4.974 4.340 -0.000 0.000 0.257 57 Q C -0.153 175.879 176.000 0.053 0.000 0.975 57 Q CA -0.112 55.715 55.803 0.040 0.000 0.933 57 Q CB 0.953 29.706 28.738 0.026 0.000 1.195 57 Q HN 0.976 nan 8.270 nan 0.000 0.426 58 G N 3.954 112.775 108.800 0.034 0.000 2.338 58 G HA2 0.247 4.207 3.960 -0.000 0.000 0.295 58 G HA3 0.247 4.207 3.960 -0.000 0.000 0.295 58 G C -3.224 171.716 174.900 0.066 0.000 1.461 58 G CA -0.891 44.239 45.100 0.051 0.000 0.817 58 G HN 0.493 nan 8.290 nan 0.000 0.556 59 P HA 0.398 nan 4.420 nan 0.000 0.277 59 P C 0.417 177.786 177.300 0.115 0.000 1.271 59 P CA -0.482 62.716 63.100 0.164 0.000 0.795 59 P CB 1.781 33.550 31.700 0.114 0.000 1.101 60 L N -0.892 120.421 121.223 0.151 0.000 2.467 60 L HA 0.154 4.494 4.340 -0.000 0.000 0.213 60 L C 1.233 178.152 176.870 0.082 0.000 1.053 60 L CA -0.153 54.750 54.840 0.106 0.000 0.847 60 L CB -0.307 41.836 42.059 0.140 0.000 1.075 60 L HN 0.235 nan 8.230 nan 0.000 0.479 61 L N 2.111 123.384 121.223 0.083 0.000 2.628 61 L HA -0.030 4.310 4.340 -0.000 0.000 0.274 61 L C 0.184 177.080 176.870 0.042 0.000 1.209 61 L CA 0.511 55.383 54.840 0.054 0.000 0.930 61 L CB -0.918 41.169 42.059 0.045 0.000 1.183 61 L HN 0.328 nan 8.230 nan 0.000 0.492 62 N N 2.894 121.613 118.700 0.032 0.000 2.686 62 N HA -0.288 4.452 4.740 -0.000 0.000 0.261 62 N C -0.570 174.956 175.510 0.027 0.000 1.001 62 N CA 1.019 54.084 53.050 0.024 0.000 0.764 62 N CB -1.063 37.435 38.487 0.020 0.000 0.898 62 N HN 0.714 nan 8.380 nan 0.000 0.544 63 N N -0.314 118.404 118.700 0.030 0.000 2.651 63 N HA 0.200 4.940 4.740 -0.000 0.000 0.277 63 N C 0.414 175.938 175.510 0.023 0.000 1.787 63 N CA -0.277 52.788 53.050 0.025 0.000 0.818 63 N CB 0.438 38.943 38.487 0.030 0.000 1.316 63 N HN 0.027 nan 8.380 nan 0.000 0.503 64 V N 0.800 120.728 119.914 0.024 0.000 2.568 64 V HA -0.080 4.040 4.120 -0.000 0.000 0.253 64 V C -0.886 175.218 176.094 0.017 0.000 1.072 64 V CA 1.518 63.836 62.300 0.031 0.000 1.084 64 V CB -0.910 30.930 31.823 0.029 0.000 0.676 64 V HN 0.408 nan 8.190 nan 0.000 0.469 65 P HA -0.119 nan 4.420 nan 0.000 0.217 65 P C 1.995 179.260 177.300 -0.057 0.000 1.151 65 P CA 1.133 64.220 63.100 -0.021 0.000 0.828 65 P CB 0.019 31.707 31.700 -0.020 0.000 0.788 66 L N -1.804 119.385 121.223 -0.055 0.000 2.093 66 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 66 L C 2.190 178.983 176.870 -0.127 0.000 1.085 66 L CA 1.658 56.433 54.840 -0.108 0.000 0.755 66 L CB -0.439 41.587 42.059 -0.055 0.000 0.904 66 L HN -0.084 nan 8.230 nan 0.000 0.435 67 M N -0.426 119.152 119.600 -0.036 0.000 2.159 67 M HA -0.220 4.260 4.480 -0.000 0.000 0.263 67 M C 1.754 178.105 176.300 0.085 0.000 1.063 67 M CA 1.689 57.004 55.300 0.025 0.000 1.110 67 M CB -0.391 32.296 32.600 0.144 0.000 1.374 67 M HN 0.250 nan 8.290 nan 0.000 0.411 68 D N -0.228 120.206 120.400 0.057 0.000 2.092 68 D HA -0.134 4.506 4.640 -0.000 0.000 0.193 68 D C 1.960 178.253 176.300 -0.012 0.000 0.994 68 D CA 1.770 55.809 54.000 0.065 0.000 0.828 68 D CB -0.401 40.410 40.800 0.017 0.000 0.963 68 D HN 0.300 nan 8.370 nan 0.000 0.450 69 T N 1.507 115.974 114.554 -0.146 0.000 2.708 69 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 69 T C 2.017 176.503 174.700 -0.357 0.000 1.037 69 T CA 0.640 62.564 62.100 -0.293 0.000 1.146 69 T CB -0.486 68.080 68.868 -0.504 0.000 0.865 69 T HN 0.028 nan 8.240 nan 0.000 0.435 70 L N 0.590 121.569 121.223 -0.408 0.000 1.997 70 L HA -0.127 4.213 4.340 -0.000 0.000 0.216 70 L C 1.724 178.420 176.870 -0.290 0.000 1.074 70 L CA 1.921 56.532 54.840 -0.382 0.000 0.763 70 L CB -0.719 41.047 42.059 -0.488 0.000 0.890 70 L HN 0.211 nan 8.230 nan 0.000 0.434 71 F N -0.056 119.884 119.950 -0.016 0.000 2.802 71 F HA 0.096 4.623 4.527 -0.000 0.000 0.300 71 F C 1.093 176.898 175.800 0.008 0.000 1.168 71 F CA -0.220 57.792 58.000 0.021 0.000 1.433 71 F CB -0.740 38.291 39.000 0.052 0.000 1.115 71 F HN 0.135 nan 8.300 nan 0.000 0.582 72 E N 0.184 120.448 120.200 0.106 0.000 2.328 72 E HA 0.267 4.617 4.350 -0.000 0.000 0.265 72 E C 1.278 177.904 176.600 0.043 0.000 1.057 72 E CA 0.589 57.026 56.400 0.061 0.000 0.916 72 E CB 0.140 29.839 29.700 -0.002 0.000 0.993 72 E HN 0.413 nan 8.360 nan 0.000 0.446 73 G N 2.674 111.503 108.800 0.049 0.000 2.168 73 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 73 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 73 G C 0.292 175.134 174.900 -0.097 0.000 0.977 73 G CA 0.089 45.180 45.100 -0.016 0.000 0.659 73 G HN 0.726 nan 8.290 nan 0.000 0.533 74 A N -0.610 122.240 122.820 0.050 0.000 2.366 74 A HA 0.735 5.055 4.320 -0.000 0.000 0.272 74 A C 0.654 178.354 177.584 0.194 0.000 1.135 74 A CA 0.559 52.643 52.037 0.078 0.000 0.804 74 A CB 0.335 19.486 19.000 0.253 0.000 1.064 74 A HN 0.598 nan 8.150 nan 0.000 0.499 75 H N 1.474 120.587 119.070 0.072 0.000 2.681 75 H HA 0.346 4.902 4.556 -0.000 0.000 0.268 75 H C -0.209 175.128 175.328 0.014 0.000 0.967 75 H CA -0.078 55.998 56.048 0.047 0.000 1.233 75 H CB 0.449 30.229 29.762 0.031 0.000 1.445 75 H HN 0.486 nan 8.280 nan 0.000 0.494 76 L N 0.230 121.484 121.223 0.051 0.000 2.309 76 L HA 0.790 5.130 4.340 -0.000 0.000 0.261 76 L C -0.968 175.890 176.870 -0.021 0.000 1.021 76 L CA -1.216 53.524 54.840 -0.167 0.000 0.823 76 L CB 2.404 43.979 42.059 -0.805 0.000 1.366 76 L HN -0.019 nan 8.230 nan 0.000 0.423 77 A N 1.349 124.212 122.820 0.072 0.000 2.513 77 A HA 0.633 4.953 4.320 -0.000 0.000 0.296 77 A C -1.871 175.845 177.584 0.219 0.000 1.052 77 A CA -0.316 51.806 52.037 0.141 0.000 0.714 77 A CB 1.356 20.447 19.000 0.152 0.000 1.279 77 A HN 0.592 nan 8.150 nan 0.000 0.397 78 F N 4.699 124.693 119.950 0.074 0.000 2.427 78 F HA 0.721 5.248 4.527 -0.000 0.000 0.348 78 F C -1.139 174.652 175.800 -0.015 0.000 1.125 78 F CA -0.883 57.132 58.000 0.025 0.000 0.989 78 F CB 0.743 39.766 39.000 0.038 0.000 1.165 78 F HN 0.393 nan 8.300 nan 0.000 0.442 79 I N 5.349 125.490 120.570 -0.714 0.000 2.406 79 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 79 I C -1.277 174.492 176.117 -0.581 0.000 0.999 79 I CA -0.726 60.292 61.300 -0.471 0.000 1.124 79 I CB 1.610 39.616 38.000 0.011 0.000 1.289 79 I HN 0.715 nan 8.210 nan 0.000 0.441 80 N N 3.064 121.490 118.700 -0.457 0.000 2.430 80 N HA 0.612 5.352 4.740 -0.000 0.000 0.290 80 N C -0.725 174.757 175.510 -0.046 0.000 1.063 80 N CA -0.608 52.265 53.050 -0.295 0.000 0.883 80 N CB 1.964 40.298 38.487 -0.255 0.000 1.465 80 N HN 0.544 nan 8.380 nan 0.000 0.493 81 T N -0.758 113.829 114.554 0.054 0.000 2.952 81 T HA 0.784 5.134 4.350 -0.000 0.000 0.286 81 T C -0.005 174.761 174.700 0.110 0.000 1.024 81 T CA -0.653 61.522 62.100 0.125 0.000 1.029 81 T CB 1.451 70.441 68.868 0.204 0.000 1.094 81 T HN 0.645 nan 8.240 nan 0.000 0.515 82 T N -1.809 112.811 114.554 0.109 0.000 2.916 82 T HA 0.539 4.889 4.350 -0.000 0.000 0.292 82 T C 0.991 175.734 174.700 0.071 0.000 1.055 82 T CA -0.470 61.681 62.100 0.085 0.000 1.009 82 T CB 1.641 70.543 68.868 0.057 0.000 1.118 82 T HN 0.685 nan 8.240 nan 0.000 0.497 83 S N -0.223 115.511 115.700 0.057 0.000 2.524 83 S HA 0.005 4.475 4.470 -0.000 0.000 0.216 83 S C 1.627 176.236 174.600 0.015 0.000 0.987 83 S CA -0.150 58.079 58.200 0.047 0.000 0.909 83 S CB -0.302 62.933 63.200 0.057 0.000 0.781 83 S HN 0.580 nan 8.310 nan 0.000 0.521 84 Q N 2.394 122.188 119.800 -0.011 0.000 2.096 84 Q HA 0.182 4.522 4.340 -0.000 0.000 0.204 84 Q C 2.235 178.202 176.000 -0.054 0.000 0.982 84 Q CA 1.785 57.562 55.803 -0.042 0.000 0.850 84 Q CB -0.826 27.867 28.738 -0.076 0.000 0.901 84 Q HN 0.757 nan 8.270 nan 0.000 0.422 85 A N -0.861 121.920 122.820 -0.065 0.000 2.209 85 A HA 0.435 4.755 4.320 -0.000 0.000 0.212 85 A C 0.961 178.538 177.584 -0.012 0.000 1.158 85 A CA 1.060 53.059 52.037 -0.063 0.000 0.742 85 A CB -0.368 18.595 19.000 -0.063 0.000 0.790 85 A HN 0.392 nan 8.150 nan 0.000 0.472 86 G N -0.885 107.916 108.800 0.002 0.000 2.298 86 G HA2 0.120 4.080 3.960 -0.000 0.000 0.309 86 G HA3 0.120 4.080 3.960 -0.000 0.000 0.309 86 G C -1.051 173.864 174.900 0.024 0.000 1.279 86 G CA -0.292 44.816 45.100 0.013 0.000 1.042 86 G HN 0.330 nan 8.290 nan 0.000 0.480 87 D N 0.053 120.467 120.400 0.024 0.000 2.662 87 D HA 0.154 4.794 4.640 -0.000 0.000 0.237 87 D C 1.332 177.654 176.300 0.037 0.000 1.154 87 D CA 1.155 55.172 54.000 0.027 0.000 0.861 87 D CB 0.831 41.640 40.800 0.016 0.000 1.146 87 D HN 0.597 nan 8.370 nan 0.000 0.518 88 E N 3.018 123.250 120.200 0.053 0.000 2.170 88 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 88 E C 1.793 178.433 176.600 0.066 0.000 0.981 88 E CA 0.364 56.810 56.400 0.077 0.000 0.830 88 E CB 0.110 29.874 29.700 0.106 0.000 0.775 88 E HN 0.681 nan 8.360 nan 0.000 0.470 89 I N 0.938 121.531 120.570 0.038 0.000 2.252 89 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 89 I C 2.511 178.588 176.117 -0.067 0.000 1.102 89 I CA 0.909 62.205 61.300 -0.008 0.000 1.385 89 I CB -0.255 37.738 38.000 -0.013 0.000 1.064 89 I HN 0.178 nan 8.210 nan 0.000 0.414 90 A N 1.230 124.022 122.820 -0.046 0.000 1.858 90 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 90 A C 2.278 179.832 177.584 -0.050 0.000 1.190 90 A CA 1.567 53.565 52.037 -0.066 0.000 0.617 90 A CB -0.911 18.070 19.000 -0.032 0.000 0.827 90 A HN 0.345 nan 8.150 nan 0.000 0.443 91 I N -0.104 120.467 120.570 0.002 0.000 2.264 91 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 91 I C 2.616 178.761 176.117 0.046 0.000 1.111 91 I CA 1.166 62.490 61.300 0.039 0.000 1.382 91 I CB -0.466 37.578 38.000 0.073 0.000 1.060 91 I HN 0.418 nan 8.210 nan 0.000 0.418 92 G N 0.497 109.309 108.800 0.021 0.000 2.402 92 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 92 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 92 G C 1.744 176.593 174.900 -0.086 0.000 1.162 92 G CA 0.412 45.509 45.100 -0.005 0.000 0.777 92 G HN 0.284 nan 8.290 nan 0.000 0.539 93 K N 0.237 120.511 120.400 -0.209 0.000 2.057 93 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 93 K C 2.124 178.623 176.600 -0.167 0.000 1.050 93 K CA 1.223 57.258 56.287 -0.420 0.000 0.935 93 K CB -0.141 31.926 32.500 -0.723 0.000 0.715 93 K HN 0.108 nan 8.250 nan 0.000 0.439 94 D N 1.221 121.575 120.400 -0.077 0.000 2.117 94 D HA -0.123 4.516 4.640 -0.000 0.000 0.197 94 D C 1.989 178.343 176.300 0.091 0.000 0.987 94 D CA 0.921 54.927 54.000 0.010 0.000 0.829 94 D CB -0.183 40.632 40.800 0.025 0.000 0.961 94 D HN 0.086 nan 8.370 nan 0.000 0.460 95 L N 0.574 121.882 121.223 0.141 0.000 2.017 95 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 95 L C 2.526 179.537 176.870 0.236 0.000 1.073 95 L CA 1.296 56.317 54.840 0.302 0.000 0.745 95 L CB -0.416 41.857 42.059 0.357 0.000 0.894 95 L HN -0.019 nan 8.230 nan 0.000 0.432 96 A N -0.350 122.537 122.820 0.111 0.000 1.933 96 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 96 A C 1.930 179.478 177.584 -0.060 0.000 1.175 96 A CA 1.939 53.931 52.037 -0.075 0.000 0.628 96 A CB -0.487 18.493 19.000 -0.033 0.000 0.814 96 A HN 0.385 nan 8.150 nan 0.000 0.444 97 D N 0.138 120.567 120.400 0.048 0.000 2.117 97 D HA -0.044 4.596 4.640 -0.000 0.000 0.198 97 D C 2.268 178.558 176.300 -0.016 0.000 0.982 97 D CA 1.494 55.515 54.000 0.036 0.000 0.828 97 D CB -0.455 40.386 40.800 0.069 0.000 0.967 97 D HN 0.424 nan 8.370 nan 0.000 0.464 98 A N 1.306 124.138 122.820 0.019 0.000 1.902 98 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 98 A C 2.353 179.825 177.584 -0.186 0.000 1.181 98 A CA 2.257 54.319 52.037 0.043 0.000 0.623 98 A CB -0.750 18.412 19.000 0.270 0.000 0.818 98 A HN 0.232 nan 8.150 nan 0.000 0.443 99 A N -0.119 122.366 122.820 -0.559 0.000 1.883 99 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 99 A C 2.154 179.526 177.584 -0.354 0.000 1.186 99 A CA 2.191 53.681 52.037 -0.913 0.000 0.624 99 A CB -0.493 18.083 19.000 -0.706 0.000 0.822 99 A HN 0.582 nan 8.150 nan 0.000 0.444 100 K N -0.750 119.512 120.400 -0.230 0.000 2.057 100 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 100 K C 2.325 178.874 176.600 -0.085 0.000 1.050 100 K CA 1.183 57.387 56.287 -0.137 0.000 0.935 100 K CB -0.205 32.221 32.500 -0.123 0.000 0.715 100 K HN 0.375 nan 8.250 nan 0.000 0.439 101 R N -0.083 120.376 120.500 -0.068 0.000 2.105 101 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 101 R C 2.178 178.472 176.300 -0.011 0.000 1.135 101 R CA 1.311 57.395 56.100 -0.026 0.000 0.967 101 R CB -0.261 30.037 30.300 -0.003 0.000 0.861 101 R HN 0.301 nan 8.270 nan 0.000 0.442 102 A N -0.315 122.496 122.820 -0.016 0.000 2.015 102 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 102 A C 1.713 179.313 177.584 0.026 0.000 1.163 102 A CA 1.365 53.420 52.037 0.030 0.000 0.646 102 A CB -0.535 18.511 19.000 0.077 0.000 0.806 102 A HN 0.524 nan 8.150 nan 0.000 0.448 103 G N -1.485 107.313 108.800 -0.004 0.000 2.205 103 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.269 103 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.269 103 G C 0.963 175.879 174.900 0.027 0.000 0.977 103 G CA 1.918 47.020 45.100 0.003 0.000 0.652 103 G HN 1.443 nan 8.290 nan 0.000 0.539 104 T N -2.112 112.481 114.554 0.065 0.000 3.054 104 T HA 0.525 4.875 4.350 -0.000 0.000 0.255 104 T C 0.954 175.735 174.700 0.135 0.000 1.035 104 T CA -0.171 61.996 62.100 0.112 0.000 0.941 104 T CB 0.465 69.463 68.868 0.217 0.000 1.026 104 T HN 0.251 nan 8.240 nan 0.000 0.533 105 I N 2.885 123.519 120.570 0.107 0.000 2.517 105 I HA 0.192 4.362 4.170 -0.000 0.000 0.285 105 I C 1.128 177.314 176.117 0.114 0.000 1.106 105 I CA 0.348 61.731 61.300 0.138 0.000 1.402 105 I CB 0.768 38.844 38.000 0.126 0.000 1.399 105 I HN 0.352 nan 8.210 nan 0.000 0.535 106 Q N 3.767 123.646 119.800 0.131 0.000 2.373 106 Q HA 0.064 4.404 4.340 -0.000 0.000 0.210 106 Q C -0.007 176.101 176.000 0.180 0.000 0.913 106 Q CA 0.780 56.646 55.803 0.105 0.000 0.911 106 Q CB 0.600 29.378 28.738 0.067 0.000 1.040 106 Q HN 0.492 nan 8.270 nan 0.000 0.521 107 H N -0.680 118.495 119.070 0.175 0.000 3.108 107 H HA 0.192 4.748 4.556 -0.000 0.000 0.329 107 H C -2.085 173.467 175.328 0.374 0.000 0.978 107 H CA -0.962 55.260 56.048 0.289 0.000 1.413 107 H CB 0.601 30.605 29.762 0.403 0.000 1.670 107 H HN 0.031 nan 8.280 nan 0.000 0.512 108 Y N 6.496 127.062 120.300 0.443 0.000 2.491 108 Y HA 0.397 4.947 4.550 -0.000 0.000 0.334 108 Y C -0.615 175.424 175.900 0.231 0.000 0.969 108 Y CA -0.686 57.592 58.100 0.297 0.000 1.241 108 Y CB 0.249 38.795 38.460 0.143 0.000 1.105 108 Y HN 0.530 nan 8.280 nan 0.000 0.503 109 I N 7.115 127.800 120.570 0.193 0.000 2.342 109 I HA 0.132 4.302 4.170 -0.000 0.000 0.291 109 I C -1.072 175.128 176.117 0.138 0.000 1.010 109 I CA -0.736 60.622 61.300 0.098 0.000 1.308 109 I CB 0.733 38.720 38.000 -0.021 0.000 1.400 109 I HN 0.530 nan 8.210 nan 0.000 0.488 110 Y N 6.024 126.358 120.300 0.057 0.000 2.376 110 Y HA 0.343 4.893 4.550 -0.000 0.000 0.340 110 Y C 0.035 176.057 175.900 0.204 0.000 0.965 110 Y CA -0.829 57.374 58.100 0.170 0.000 1.078 110 Y CB 1.903 40.655 38.460 0.486 0.000 1.193 110 Y HN 0.468 nan 8.280 nan 0.000 0.452 111 S N 4.852 120.212 115.700 -0.566 0.000 2.405 111 S HA 0.466 4.936 4.470 -0.000 0.000 0.291 111 S C -0.487 173.641 174.600 -0.787 0.000 1.137 111 S CA -0.239 57.706 58.200 -0.425 0.000 1.061 111 S CB -0.780 62.283 63.200 -0.227 0.000 1.001 111 S HN 0.752 nan 8.310 nan 0.000 0.507 112 S N 5.478 120.855 115.700 -0.537 0.000 2.739 112 S HA 0.834 5.303 4.470 -0.000 0.000 0.306 112 S C -0.585 173.527 174.600 -0.812 0.000 1.115 112 S CA -0.971 56.917 58.200 -0.520 0.000 0.985 112 S CB 1.173 64.280 63.200 -0.155 0.000 1.133 112 S HN 0.583 nan 8.310 nan 0.000 0.541 113 M N 0.567 119.889 119.600 -0.465 0.000 2.667 113 M HA 0.607 5.087 4.480 -0.000 0.000 0.286 113 M C -2.991 173.398 176.300 0.147 0.000 1.270 113 M CA -2.119 53.012 55.300 -0.281 0.000 0.826 113 M CB 1.376 33.869 32.600 -0.179 0.000 1.743 113 M HN 0.426 nan 8.290 nan 0.000 0.460 114 P HA 0.267 nan 4.420 nan 0.000 0.278 114 P C -0.894 176.584 177.300 0.297 0.000 1.258 114 P CA -0.081 63.161 63.100 0.236 0.000 0.811 114 P CB 0.559 32.272 31.700 0.021 0.000 1.063 115 D N -0.767 119.776 120.400 0.238 0.000 2.634 115 D HA 0.134 4.774 4.640 -0.000 0.000 0.318 115 D C 0.585 177.069 176.300 0.306 0.000 1.226 115 D CA -0.349 53.815 54.000 0.274 0.000 0.899 115 D CB -0.677 40.205 40.800 0.136 0.000 1.025 115 D HN 0.247 nan 8.370 nan 0.000 0.501 116 H N -0.046 119.251 119.070 0.378 0.000 2.456 116 H HA -0.268 4.288 4.556 -0.000 0.000 0.288 116 H C 2.166 177.689 175.328 0.325 0.000 1.130 116 H CA 2.190 58.525 56.048 0.479 0.000 1.173 116 H CB -0.149 29.840 29.762 0.379 0.000 1.350 116 H HN 0.389 nan 8.280 nan 0.000 0.498 117 S N 0.141 115.985 115.700 0.239 0.000 2.469 117 S HA -0.087 4.383 4.470 -0.000 0.000 0.238 117 S C 1.698 176.215 174.600 -0.139 0.000 0.998 117 S CA 0.923 59.146 58.200 0.039 0.000 0.957 117 S CB -0.260 62.954 63.200 0.023 0.000 0.764 117 S HN 0.468 nan 8.310 nan 0.000 0.514 118 L N -0.803 120.262 121.223 -0.263 0.000 2.592 118 L HA 0.267 4.607 4.340 -0.000 0.000 0.227 118 L C 0.764 177.123 176.870 -0.851 0.000 1.127 118 L CA 0.329 54.813 54.840 -0.593 0.000 0.884 118 L CB -0.214 41.355 42.059 -0.816 0.000 1.065 118 L HN 0.344 nan 8.230 nan 0.000 0.457 119 Y N -0.685 119.504 120.300 -0.185 0.000 2.563 119 Y HA 0.502 5.052 4.550 -0.000 0.000 0.250 119 Y C 1.070 176.559 175.900 -0.686 0.000 1.126 119 Y CA -0.311 57.644 58.100 -0.243 0.000 1.231 119 Y CB 1.123 39.586 38.460 0.005 0.000 1.288 119 Y HN 0.006 nan 8.280 nan 0.000 0.537 120 G N 0.001 108.249 108.800 -0.919 0.000 2.428 120 G HA2 0.228 4.188 3.960 -0.000 0.000 0.304 120 G HA3 0.228 4.188 3.960 -0.000 0.000 0.304 120 G C -2.708 171.488 174.900 -1.174 0.000 1.303 120 G CA -0.919 43.255 45.100 -1.544 0.000 0.825 120 G HN -0.325 nan 8.290 nan 0.000 0.484 121 P HA 0.181 nan 4.420 nan 0.000 0.254 121 P C -0.756 176.266 177.300 -0.463 0.000 1.631 121 P CA 0.021 62.803 63.100 -0.531 0.000 0.861 121 P CB -0.181 31.352 31.700 -0.278 0.000 1.663 122 W N 1.830 122.966 121.300 -0.273 0.000 2.516 122 W HA 0.399 5.059 4.660 -0.000 0.000 0.343 122 W C -2.027 174.378 176.519 -0.190 0.000 1.094 122 W CA -3.082 54.045 57.345 -0.363 0.000 1.250 122 W CB 0.015 29.341 29.460 -0.223 0.000 1.308 122 W HN -0.037 nan 8.180 nan 0.000 0.588 123 P HA 0.330 nan 4.420 nan 0.000 0.276 123 P C -0.671 176.670 177.300 0.068 0.000 1.244 123 P CA -0.253 62.865 63.100 0.031 0.000 0.801 123 P CB 1.120 32.822 31.700 0.003 0.000 1.006 124 A N 2.157 125.019 122.820 0.070 0.000 2.362 124 A HA 0.320 4.640 4.320 -0.000 0.000 0.276 124 A C 0.173 177.794 177.584 0.062 0.000 1.153 124 A CA -0.555 51.554 52.037 0.120 0.000 0.813 124 A CB -0.126 18.942 19.000 0.114 0.000 1.081 124 A HN 0.360 nan 8.150 nan 0.000 0.507 125 V N 6.690 126.654 119.914 0.083 0.000 2.381 125 V HA 0.101 4.221 4.120 -0.000 0.000 0.257 125 V C -0.929 175.170 176.094 0.008 0.000 1.057 125 V CA -0.626 61.616 62.300 -0.096 0.000 1.013 125 V CB 0.689 32.313 31.823 -0.333 0.000 1.069 125 V HN 0.916 nan 8.190 nan 0.000 0.484 126 P HA -0.216 nan 4.420 nan 0.000 0.218 126 P C 0.950 178.295 177.300 0.075 0.000 1.147 126 P CA 1.686 64.807 63.100 0.036 0.000 0.827 126 P CB 0.253 31.959 31.700 0.009 0.000 0.778 127 M N -4.225 115.402 119.600 0.045 0.000 2.404 127 M HA 0.155 4.635 4.480 -0.000 0.000 0.271 127 M C 0.844 177.372 176.300 0.380 0.000 1.128 127 M CA -0.014 55.372 55.300 0.143 0.000 0.982 127 M CB 0.220 32.873 32.600 0.088 0.000 1.445 127 M HN -0.059 nan 8.290 nan 0.000 0.495 128 W N -0.015 121.357 121.300 0.121 0.000 3.705 128 W HA 0.408 5.068 4.660 -0.000 0.000 0.224 128 W C 2.397 179.020 176.519 0.173 0.000 0.882 128 W CA 0.502 57.932 57.345 0.141 0.000 2.321 128 W CB -1.286 28.274 29.460 0.168 0.000 1.107 128 W HN 0.110 nan 8.180 nan 0.000 0.692 129 A N 1.519 124.612 122.820 0.454 0.000 1.896 129 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 129 A C -0.167 177.608 177.584 0.317 0.000 1.206 129 A CA 2.858 55.105 52.037 0.351 0.000 0.647 129 A CB -2.136 17.029 19.000 0.275 0.000 0.828 129 A HN 0.187 nan 8.150 nan 0.000 0.455 130 P HA -0.206 nan 4.420 nan 0.000 0.217 130 P C 1.137 178.580 177.300 0.238 0.000 1.151 130 P CA 1.806 65.031 63.100 0.209 0.000 0.849 130 P CB -0.118 31.683 31.700 0.168 0.000 0.787 131 K N -1.873 118.698 120.400 0.285 0.000 2.103 131 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 131 K C 1.958 178.773 176.600 0.357 0.000 1.048 131 K CA 1.256 57.748 56.287 0.341 0.000 0.930 131 K CB -0.739 31.899 32.500 0.230 0.000 0.716 131 K HN 0.117 nan 8.250 nan 0.000 0.444 132 F N 2.179 122.231 119.950 0.170 0.000 2.161 132 F HA -0.220 4.307 4.527 -0.000 0.000 0.300 132 F C 2.119 177.967 175.800 0.081 0.000 1.089 132 F CA 1.484 59.561 58.000 0.129 0.000 1.282 132 F CB -0.466 38.626 39.000 0.154 0.000 1.010 132 F HN -0.066 nan 8.300 nan 0.000 0.485 133 T N -0.306 114.283 114.554 0.058 0.000 2.746 133 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 133 T C 2.226 176.868 174.700 -0.098 0.000 1.039 133 T CA 1.545 63.615 62.100 -0.049 0.000 1.142 133 T CB -0.570 68.323 68.868 0.042 0.000 0.866 133 T HN 0.109 nan 8.240 nan 0.000 0.444 134 V N 1.341 121.218 119.914 -0.060 0.000 2.358 134 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 134 V C 2.522 178.470 176.094 -0.244 0.000 1.047 134 V CA 1.696 63.897 62.300 -0.165 0.000 1.035 134 V CB -0.536 31.133 31.823 -0.258 0.000 0.658 134 V HN 0.548 nan 8.190 nan 0.000 0.452 135 E N 0.650 120.714 120.200 -0.228 0.000 2.058 135 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 135 E C 1.993 178.307 176.600 -0.476 0.000 0.997 135 E CA 2.065 58.223 56.400 -0.404 0.000 0.801 135 E CB -0.189 29.201 29.700 -0.516 0.000 0.746 135 E HN 0.759 nan 8.360 nan 0.000 0.450 136 N N -1.027 117.391 118.700 -0.471 0.000 2.166 136 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 136 N C 1.703 177.105 175.510 -0.179 0.000 1.019 136 N CA 1.070 53.905 53.050 -0.359 0.000 0.856 136 N CB -0.199 38.063 38.487 -0.375 0.000 0.993 136 N HN 0.216 nan 8.380 nan 0.000 0.426 137 Y N 1.339 121.502 120.300 -0.227 0.000 2.200 137 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 137 Y C 2.139 177.945 175.900 -0.156 0.000 1.137 137 Y CA 0.925 58.925 58.100 -0.167 0.000 1.163 137 Y CB -0.256 38.109 38.460 -0.158 0.000 0.988 137 Y HN -0.174 nan 8.280 nan 0.000 0.518 138 V N 0.769 120.664 119.914 -0.032 0.000 2.287 138 V HA -0.368 3.752 4.120 -0.000 0.000 0.248 138 V C 2.376 178.430 176.094 -0.067 0.000 1.053 138 V CA 2.405 64.664 62.300 -0.069 0.000 1.027 138 V CB -0.554 31.345 31.823 0.126 0.000 0.646 138 V HN 0.376 nan 8.190 nan 0.000 0.447 139 R N -0.454 120.052 120.500 0.010 0.000 2.091 139 R HA -0.244 4.096 4.340 -0.000 0.000 0.238 139 R C 2.428 178.662 176.300 -0.109 0.000 1.136 139 R CA 1.894 57.999 56.100 0.008 0.000 0.959 139 R CB -0.449 29.838 30.300 -0.022 0.000 0.856 139 R HN 0.594 nan 8.270 nan 0.000 0.437 140 Q N 0.949 120.624 119.800 -0.209 0.000 2.234 140 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 140 Q C 1.815 177.633 176.000 -0.302 0.000 0.980 140 Q CA 1.181 56.823 55.803 -0.268 0.000 0.869 140 Q CB 0.062 28.579 28.738 -0.368 0.000 0.912 140 Q HN 0.409 nan 8.270 nan 0.000 0.436 141 L N -1.204 119.806 121.223 -0.355 0.000 2.492 141 L HA 0.103 4.443 4.340 -0.000 0.000 0.223 141 L C 1.385 178.149 176.870 -0.176 0.000 1.132 141 L CA 0.617 55.282 54.840 -0.292 0.000 0.850 141 L CB -0.026 41.846 42.059 -0.312 0.000 0.966 141 L HN 0.539 nan 8.230 nan 0.000 0.454 142 G N 0.414 109.132 108.800 -0.136 0.000 2.157 142 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 142 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 142 G C 0.253 175.114 174.900 -0.065 0.000 0.979 142 G CA -0.337 44.715 45.100 -0.081 0.000 0.650 142 G HN 0.197 nan 8.290 nan 0.000 0.529 143 L N 2.431 123.597 121.223 -0.095 0.000 2.499 143 L HA 0.243 4.583 4.340 -0.000 0.000 0.273 143 L C -1.097 175.771 176.870 -0.003 0.000 1.195 143 L CA -1.286 53.505 54.840 -0.082 0.000 0.882 143 L CB 0.371 42.301 42.059 -0.214 0.000 1.133 143 L HN 0.045 nan 8.230 nan 0.000 0.483 144 P HA 0.051 nan 4.420 nan 0.000 0.269 144 P C -0.910 176.448 177.300 0.098 0.000 1.252 144 P CA -0.031 63.089 63.100 0.034 0.000 0.780 144 P CB 0.724 32.430 31.700 0.010 0.000 0.829 145 S N 2.204 117.951 115.700 0.078 0.000 2.651 145 S HA 0.802 5.272 4.470 -0.000 0.000 0.279 145 S C -0.726 173.850 174.600 -0.039 0.000 1.148 145 S CA -0.649 57.583 58.200 0.053 0.000 0.837 145 S CB 1.754 64.898 63.200 -0.093 0.000 1.138 145 S HN 0.315 nan 8.310 nan 0.000 0.478 146 T N 1.425 115.851 114.554 -0.213 0.000 2.933 146 T HA 0.609 4.959 4.350 -0.000 0.000 0.305 146 T C -1.736 172.698 174.700 -0.444 0.000 1.092 146 T CA -0.389 61.635 62.100 -0.127 0.000 1.008 146 T CB 0.659 69.630 68.868 0.172 0.000 1.102 146 T HN 0.496 nan 8.240 nan 0.000 0.469 147 F N 2.125 122.245 119.950 0.284 0.000 2.449 147 F HA 0.590 5.117 4.527 -0.000 0.000 0.342 147 F C 0.375 176.317 175.800 0.237 0.000 1.127 147 F CA -1.145 57.020 58.000 0.274 0.000 0.975 147 F CB 1.390 40.602 39.000 0.354 0.000 1.146 147 F HN 0.351 nan 8.300 nan 0.000 0.444 148 V N 0.489 120.545 119.914 0.238 0.000 2.532 148 V HA 0.514 4.633 4.120 -0.000 0.000 0.295 148 V C -1.262 174.886 176.094 0.090 0.000 1.041 148 V CA -1.039 61.342 62.300 0.134 0.000 0.926 148 V CB 1.395 33.214 31.823 -0.007 0.000 0.992 148 V HN 0.683 nan 8.190 nan 0.000 0.457 149 Y N 2.493 122.676 120.300 -0.196 0.000 2.388 149 Y HA 0.707 5.257 4.550 -0.000 0.000 0.328 149 Y C 0.746 176.531 175.900 -0.191 0.000 0.963 149 Y CA -0.515 57.400 58.100 -0.308 0.000 1.240 149 Y CB 1.624 39.580 38.460 -0.840 0.000 1.118 149 Y HN 1.021 nan 8.280 nan 0.000 0.484 150 A N 2.769 125.628 122.820 0.065 0.000 2.440 150 A HA 0.549 4.869 4.320 -0.000 0.000 0.251 150 A C 0.779 178.476 177.584 0.188 0.000 1.089 150 A CA 0.276 52.373 52.037 0.100 0.000 0.779 150 A CB 0.022 19.062 19.000 0.067 0.000 1.022 150 A HN 0.839 nan 8.150 nan 0.000 0.492 151 G N 0.575 109.403 108.800 0.047 0.000 2.557 151 G HA2 0.487 4.447 3.960 -0.000 0.000 0.292 151 G HA3 0.487 4.447 3.960 -0.000 0.000 0.292 151 G C 0.072 174.686 174.900 -0.476 0.000 1.237 151 G CA -0.996 43.941 45.100 -0.272 0.000 0.978 151 G HN 0.780 nan 8.290 nan 0.000 0.498 152 I N 0.483 120.540 120.570 -0.855 0.000 2.668 152 I HA -0.042 4.128 4.170 -0.000 0.000 0.285 152 I C -0.276 175.648 176.117 -0.321 0.000 1.168 152 I CA -0.203 60.640 61.300 -0.762 0.000 1.424 152 I CB 0.068 37.303 38.000 -1.274 0.000 1.377 152 I HN 0.221 nan 8.210 nan 0.000 0.560 153 Y N 6.153 126.317 120.300 -0.226 0.000 2.620 153 Y HA -0.025 4.525 4.550 -0.000 0.000 0.330 153 Y C 1.509 177.309 175.900 -0.167 0.000 1.186 153 Y CA -0.131 57.882 58.100 -0.144 0.000 1.467 153 Y CB -0.222 38.153 38.460 -0.141 0.000 1.262 153 Y HN 0.503 nan 8.280 nan 0.000 0.550 154 N N 2.126 120.824 118.700 -0.003 0.000 2.120 154 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 154 N C 1.146 176.295 175.510 -0.602 0.000 1.024 154 N CA 1.377 54.235 53.050 -0.319 0.000 0.852 154 N CB -0.299 37.857 38.487 -0.553 0.000 1.003 154 N HN 0.692 nan 8.380 nan 0.000 0.424 155 N N 0.845 119.254 118.700 -0.485 0.000 2.413 155 N HA -0.004 4.736 4.740 -0.000 0.000 0.207 155 N C 0.320 175.882 175.510 0.086 0.000 1.206 155 N CA 0.108 53.079 53.050 -0.131 0.000 0.832 155 N CB -0.367 38.214 38.487 0.158 0.000 1.037 155 N HN 0.085 nan 8.380 nan 0.000 0.467 156 N N 0.310 118.969 118.700 -0.068 0.000 2.300 156 N HA -0.016 4.724 4.740 -0.000 0.000 0.179 156 N C -0.262 175.297 175.510 0.083 0.000 1.016 156 N CA 0.296 53.298 53.050 -0.081 0.000 0.876 156 N CB -0.212 37.921 38.487 -0.590 0.000 0.979 156 N HN 0.179 nan 8.380 nan 0.000 0.432 157 F N 0.968 121.016 119.950 0.163 0.000 2.607 157 F HA 0.090 4.617 4.527 -0.000 0.000 0.374 157 F C 1.330 177.434 175.800 0.506 0.000 1.104 157 F CA 0.504 58.652 58.000 0.247 0.000 1.296 157 F CB 0.486 39.530 39.000 0.073 0.000 1.085 157 F HN -0.236 nan 8.300 nan 0.000 0.584 158 T N 0.113 115.093 114.554 0.710 0.000 2.830 158 T HA 0.307 4.657 4.350 -0.000 0.000 0.322 158 T C 0.387 175.370 174.700 0.470 0.000 1.501 158 T CA -0.115 62.342 62.100 0.595 0.000 1.036 158 T CB 0.906 69.957 68.868 0.306 0.000 1.379 158 T HN 0.556 nan 8.240 nan 0.000 0.493 159 S N 2.220 118.153 115.700 0.388 0.000 2.528 159 S HA 0.303 4.773 4.470 -0.000 0.000 0.219 159 S C 0.936 175.630 174.600 0.156 0.000 0.985 159 S CA -0.279 58.108 58.200 0.313 0.000 0.914 159 S CB -0.532 62.854 63.200 0.311 0.000 0.776 159 S HN 0.628 nan 8.310 nan 0.000 0.526 160 L N 2.926 124.176 121.223 0.044 0.000 2.461 160 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 160 L C -1.631 175.188 176.870 -0.085 0.000 1.197 160 L CA -1.633 53.122 54.840 -0.142 0.000 0.836 160 L CB 0.067 41.816 42.059 -0.517 0.000 1.105 160 L HN 0.069 nan 8.230 nan 0.000 0.477 161 P HA -0.085 nan 4.420 nan 0.000 0.290 161 P C -0.633 176.875 177.300 0.347 0.000 1.584 161 P CA 0.561 63.744 63.100 0.138 0.000 0.813 161 P CB -0.522 31.250 31.700 0.120 0.000 1.775 162 Y N 0.758 121.164 120.300 0.177 0.000 2.299 162 Y HA 0.266 4.816 4.550 -0.000 0.000 0.326 162 Y C -1.417 174.603 175.900 0.200 0.000 1.164 162 Y CA -3.226 54.994 58.100 0.200 0.000 1.234 162 Y CB 0.522 39.125 38.460 0.238 0.000 1.219 162 Y HN 0.007 nan 8.280 nan 0.000 0.497 163 P HA -0.073 nan 4.420 nan 0.000 0.268 163 P C 0.282 177.706 177.300 0.206 0.000 1.208 163 P CA 0.263 63.458 63.100 0.158 0.000 0.777 163 P CB 0.680 32.333 31.700 -0.077 0.000 0.875 164 L N 1.754 123.028 121.223 0.084 0.000 4.596 164 L HA -0.269 4.071 4.340 -0.000 0.000 0.380 164 L C 0.103 176.873 176.870 -0.167 0.000 0.745 164 L CA 2.027 56.828 54.840 -0.065 0.000 2.543 164 L CB -1.684 40.293 42.059 -0.136 0.000 0.940 164 L HN 0.395 nan 8.230 nan 0.000 0.663 165 F N 0.996 121.136 119.950 0.317 0.000 2.739 165 F HA 0.454 4.981 4.527 -0.000 0.000 0.345 165 F C 0.867 176.807 175.800 0.233 0.000 1.373 165 F CA -0.102 57.972 58.000 0.123 0.000 1.160 165 F CB 0.244 39.051 39.000 -0.320 0.000 1.137 165 F HN 0.162 nan 8.300 nan 0.000 0.524 166 Q N 2.044 122.125 119.800 0.468 0.000 2.349 166 Q HA 0.339 4.679 4.340 -0.000 0.000 0.254 166 Q C -0.370 175.875 176.000 0.408 0.000 0.980 166 Q CA -0.736 55.314 55.803 0.413 0.000 0.924 166 Q CB 1.013 29.941 28.738 0.316 0.000 1.209 166 Q HN 0.310 nan 8.270 nan 0.000 0.445 167 M N 5.262 125.038 119.600 0.294 0.000 3.028 167 M HA 0.164 4.644 4.480 -0.000 0.000 0.296 167 M C -0.925 175.551 176.300 0.294 0.000 1.314 167 M CA -0.231 55.086 55.300 0.029 0.000 1.383 167 M CB 0.188 32.425 32.600 -0.604 0.000 1.128 167 M HN 0.469 nan 8.290 nan 0.000 0.544 168 E N 1.853 122.257 120.200 0.340 0.000 2.313 168 E HA 0.370 4.720 4.350 -0.000 0.000 0.272 168 E C -1.073 175.636 176.600 0.181 0.000 1.038 168 E CA -0.923 55.643 56.400 0.277 0.000 0.863 168 E CB 1.208 30.994 29.700 0.144 0.000 1.060 168 E HN 0.514 nan 8.360 nan 0.000 0.402 169 L N 3.771 124.921 121.223 -0.122 0.000 2.281 169 L HA 0.220 4.560 4.340 -0.000 0.000 0.285 169 L C -0.430 176.240 176.870 -0.334 0.000 1.074 169 L CA -0.330 54.107 54.840 -0.671 0.000 0.817 169 L CB 0.821 42.414 42.059 -0.777 0.000 1.168 169 L HN 0.681 nan 8.230 nan 0.000 0.434 170 M N 6.211 125.619 119.600 -0.321 0.000 2.114 170 M HA 0.295 4.775 4.480 -0.000 0.000 0.293 170 M C -1.249 174.959 176.300 -0.153 0.000 1.201 170 M CA -2.269 52.931 55.300 -0.166 0.000 1.107 170 M CB -0.635 31.894 32.600 -0.118 0.000 1.405 170 M HN 0.348 nan 8.290 nan 0.000 0.486 171 P HA -0.116 nan 4.420 nan 0.000 0.221 171 P C 0.576 177.835 177.300 -0.069 0.000 1.150 171 P CA 1.089 64.148 63.100 -0.068 0.000 0.800 171 P CB -0.033 31.642 31.700 -0.041 0.000 0.787 172 D N -1.026 119.330 120.400 -0.073 0.000 2.264 172 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 172 D C 1.524 177.778 176.300 -0.078 0.000 0.966 172 D CA 1.449 55.412 54.000 -0.060 0.000 0.864 172 D CB -1.032 39.739 40.800 -0.049 0.000 0.933 172 D HN 0.267 nan 8.370 nan 0.000 0.499 173 G N -0.562 108.153 108.800 -0.141 0.000 2.184 173 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.206 173 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.206 173 G C 0.454 175.200 174.900 -0.257 0.000 0.995 173 G CA 0.452 45.448 45.100 -0.172 0.000 0.651 173 G HN 0.835 nan 8.290 nan 0.000 0.511 174 T N -1.696 112.711 114.554 -0.245 0.000 2.910 174 T HA 0.795 5.145 4.350 -0.000 0.000 0.279 174 T C -0.271 174.199 174.700 -0.383 0.000 0.989 174 T CA -0.789 61.193 62.100 -0.196 0.000 0.968 174 T CB 1.976 70.813 68.868 -0.052 0.000 1.135 174 T HN 0.353 nan 8.240 nan 0.000 0.562 175 F N 0.101 120.019 119.950 -0.053 0.000 2.508 175 F HA 0.594 5.121 4.527 -0.000 0.000 0.325 175 F C 0.433 176.224 175.800 -0.016 0.000 1.090 175 F CA -0.797 57.160 58.000 -0.071 0.000 0.945 175 F CB 2.232 41.152 39.000 -0.133 0.000 1.156 175 F HN 0.663 nan 8.300 nan 0.000 0.463 176 E N 1.966 122.324 120.200 0.263 0.000 2.246 176 E HA 0.173 4.523 4.350 -0.000 0.000 0.266 176 E C -1.921 174.921 176.600 0.403 0.000 0.880 176 E CA -0.787 55.772 56.400 0.265 0.000 0.762 176 E CB 2.173 32.045 29.700 0.287 0.000 1.180 176 E HN 0.502 nan 8.360 nan 0.000 0.416 177 W N 3.898 125.279 121.300 0.134 0.000 2.417 177 W HA 0.369 5.029 4.660 -0.000 0.000 0.315 177 W C -1.327 175.256 176.519 0.107 0.000 1.045 177 W CA -0.870 56.598 57.345 0.204 0.000 1.221 177 W CB 0.576 30.148 29.460 0.188 0.000 1.309 177 W HN 0.535 nan 8.180 nan 0.000 0.453 178 H N 4.455 123.576 119.070 0.085 0.000 2.551 178 H HA 0.770 5.326 4.556 -0.000 0.000 0.321 178 H C -0.254 174.920 175.328 -0.257 0.000 1.028 178 H CA -0.160 55.756 56.048 -0.220 0.000 1.215 178 H CB 1.283 30.994 29.762 -0.086 0.000 1.414 178 H HN 0.491 nan 8.280 nan 0.000 0.480 179 A N 3.978 126.551 122.820 -0.412 0.000 2.606 179 A HA 0.478 4.798 4.320 -0.000 0.000 0.293 179 A C -2.365 175.088 177.584 -0.218 0.000 1.082 179 A CA -1.629 50.276 52.037 -0.220 0.000 0.685 179 A CB 1.241 20.192 19.000 -0.082 0.000 1.284 179 A HN 0.451 nan 8.150 nan 0.000 0.408 180 P HA 0.084 nan 4.420 nan 0.000 0.233 180 P C -0.111 177.067 177.300 -0.204 0.000 1.167 180 P CA 0.516 63.454 63.100 -0.270 0.000 0.770 180 P CB -0.127 31.368 31.700 -0.341 0.000 0.837 181 F N 1.082 121.050 119.950 0.029 0.000 2.578 181 F HA 0.007 4.534 4.527 -0.000 0.000 0.376 181 F C 1.443 177.295 175.800 0.087 0.000 1.085 181 F CA -0.253 57.775 58.000 0.047 0.000 1.260 181 F CB -0.335 38.637 39.000 -0.046 0.000 1.095 181 F HN -0.102 nan 8.300 nan 0.000 0.573 182 D N 6.277 126.821 120.400 0.238 0.000 2.493 182 D HA -0.044 4.596 4.640 -0.000 0.000 0.240 182 D C -1.323 175.063 176.300 0.143 0.000 1.142 182 D CA -1.116 52.981 54.000 0.163 0.000 0.872 182 D CB 1.370 42.239 40.800 0.115 0.000 1.173 182 D HN 0.239 nan 8.370 nan 0.000 0.467 183 P HA -0.143 nan 4.420 nan 0.000 0.218 183 P C 0.352 177.642 177.300 -0.016 0.000 1.148 183 P CA 1.121 64.255 63.100 0.056 0.000 0.822 183 P CB 0.458 32.291 31.700 0.221 0.000 0.784 184 D N -0.697 119.723 120.400 0.033 0.000 2.367 184 D HA 0.141 4.781 4.640 -0.000 0.000 0.207 184 D C 1.002 177.323 176.300 0.035 0.000 1.034 184 D CA 0.048 54.066 54.000 0.030 0.000 0.861 184 D CB 0.327 41.149 40.800 0.038 0.000 0.943 184 D HN 0.274 nan 8.370 nan 0.000 0.515 185 I N 3.126 123.725 120.570 0.048 0.000 2.379 185 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 185 I C -2.211 173.928 176.117 0.038 0.000 1.063 185 I CA -1.727 59.606 61.300 0.057 0.000 1.351 185 I CB 0.867 38.922 38.000 0.090 0.000 1.410 185 I HN -0.397 nan 8.210 nan 0.000 0.505 186 P HA 0.123 nan 4.420 nan 0.000 0.265 186 P C -0.799 176.469 177.300 -0.054 0.000 1.193 186 P CA 0.228 63.342 63.100 0.023 0.000 0.765 186 P CB 0.525 32.241 31.700 0.026 0.000 0.823 187 L N 5.327 126.479 121.223 -0.118 0.000 2.319 187 L HA 0.573 4.913 4.340 -0.000 0.000 0.267 187 L C -2.230 174.248 176.870 -0.653 0.000 1.011 187 L CA -2.498 52.045 54.840 -0.495 0.000 0.818 187 L CB 2.346 43.913 42.059 -0.820 0.000 1.316 187 L HN 0.202 nan 8.230 nan 0.000 0.432 188 P HA 0.163 nan 4.420 nan 0.000 0.293 188 P C -1.652 175.090 177.300 -0.931 0.000 1.313 188 P CA -0.362 62.303 63.100 -0.725 0.000 0.787 188 P CB 0.446 31.750 31.700 -0.659 0.000 0.910 189 W N 4.068 125.197 121.300 -0.285 0.000 2.655 189 W HA 0.647 5.307 4.660 -0.000 0.000 0.358 189 W C -0.411 176.053 176.519 -0.091 0.000 1.100 189 W CA -0.719 56.496 57.345 -0.217 0.000 1.195 189 W CB 1.426 30.800 29.460 -0.144 0.000 1.403 189 W HN 0.156 nan 8.180 nan 0.000 0.589 190 L N 1.913 123.277 121.223 0.234 0.000 2.513 190 L HA 0.395 4.735 4.340 -0.000 0.000 0.261 190 L C -1.386 175.634 176.870 0.250 0.000 0.945 190 L CA -0.532 54.472 54.840 0.273 0.000 0.848 190 L CB 1.955 44.160 42.059 0.244 0.000 1.334 190 L HN 0.367 nan 8.230 nan 0.000 0.407 191 D N 3.644 124.178 120.400 0.224 0.000 2.456 191 D HA 0.422 5.062 4.640 -0.000 0.000 0.219 191 D C 0.925 177.308 176.300 0.139 0.000 1.126 191 D CA 0.610 54.690 54.000 0.133 0.000 0.890 191 D CB 1.896 42.763 40.800 0.111 0.000 1.025 191 D HN 0.815 nan 8.370 nan 0.000 0.511 192 A N 4.093 126.957 122.820 0.072 0.000 1.859 192 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 192 A C 1.915 179.487 177.584 -0.019 0.000 1.209 192 A CA 1.733 53.751 52.037 -0.032 0.000 0.639 192 A CB -0.509 18.267 19.000 -0.374 0.000 0.835 192 A HN 0.694 nan 8.150 nan 0.000 0.450 193 E N -1.954 118.239 120.200 -0.011 0.000 2.118 193 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 193 E C 2.015 178.644 176.600 0.047 0.000 0.992 193 E CA 1.283 57.689 56.400 0.010 0.000 0.804 193 E CB -0.192 29.532 29.700 0.040 0.000 0.741 193 E HN 0.793 nan 8.360 nan 0.000 0.458 194 H N -0.409 118.670 119.070 0.015 0.000 2.465 194 H HA 0.006 4.562 4.556 -0.000 0.000 0.289 194 H C 0.759 176.108 175.328 0.035 0.000 1.022 194 H CA 1.291 57.363 56.048 0.039 0.000 1.340 194 H CB 0.652 30.464 29.762 0.083 0.000 1.437 194 H HN 0.206 nan 8.280 nan 0.000 0.539 195 D N -0.458 120.055 120.400 0.188 0.000 2.479 195 D HA 0.038 4.678 4.640 -0.000 0.000 0.221 195 D C 2.114 178.402 176.300 -0.020 0.000 1.104 195 D CA 0.088 54.140 54.000 0.086 0.000 0.849 195 D CB 0.684 41.470 40.800 -0.023 0.000 1.072 195 D HN 0.134 nan 8.370 nan 0.000 0.502 196 V N 1.456 121.362 119.914 -0.014 0.000 2.358 196 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 196 V C 2.558 178.503 176.094 -0.248 0.000 1.047 196 V CA 2.224 64.473 62.300 -0.086 0.000 1.035 196 V CB -0.796 30.974 31.823 -0.088 0.000 0.658 196 V HN 0.220 nan 8.190 nan 0.000 0.452 197 G N 0.614 109.256 108.800 -0.265 0.000 2.484 197 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 197 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 197 G C -0.186 174.477 174.900 -0.394 0.000 1.219 197 G CA 1.174 46.087 45.100 -0.313 0.000 0.791 197 G HN 0.491 nan 8.290 nan 0.000 0.550 198 P HA -0.115 nan 4.420 nan 0.000 0.216 198 P C 2.207 179.168 177.300 -0.564 0.000 1.153 198 P CA 2.235 64.824 63.100 -0.851 0.000 0.858 198 P CB -0.170 30.372 31.700 -1.931 0.000 0.789 199 A N -0.690 121.896 122.820 -0.390 0.000 1.877 199 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 199 A C 2.246 179.686 177.584 -0.240 0.000 1.186 199 A CA 1.511 53.486 52.037 -0.102 0.000 0.620 199 A CB -1.664 17.410 19.000 0.124 0.000 0.822 199 A HN 0.103 nan 8.150 nan 0.000 0.443 200 L N -1.221 119.786 121.223 -0.359 0.000 2.083 200 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 200 L C 2.548 179.154 176.870 -0.440 0.000 1.083 200 L CA 0.849 55.371 54.840 -0.530 0.000 0.752 200 L CB -0.545 41.113 42.059 -0.669 0.000 0.899 200 L HN 0.329 nan 8.230 nan 0.000 0.433 201 L N -0.311 120.763 121.223 -0.248 0.000 2.046 201 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 201 L C 2.652 179.525 176.870 0.006 0.000 1.077 201 L CA 1.614 56.412 54.840 -0.069 0.000 0.747 201 L CB -0.522 41.482 42.059 -0.093 0.000 0.896 201 L HN 0.226 nan 8.230 nan 0.000 0.432 202 Q N -0.383 119.396 119.800 -0.035 0.000 2.124 202 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 202 Q C 2.123 178.197 176.000 0.124 0.000 0.977 202 Q CA 1.788 57.636 55.803 0.076 0.000 0.850 202 Q CB -0.271 28.530 28.738 0.104 0.000 0.901 202 Q HN 0.561 nan 8.270 nan 0.000 0.429 203 I N -0.794 119.727 120.570 -0.082 0.000 2.142 203 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 203 I C 1.822 178.016 176.117 0.128 0.000 1.078 203 I CA 1.189 62.403 61.300 -0.143 0.000 1.343 203 I CB -0.348 37.276 38.000 -0.628 0.000 1.046 203 I HN 0.201 nan 8.210 nan 0.000 0.405 204 F N 0.924 120.850 119.950 -0.039 0.000 2.171 204 F HA -0.254 4.273 4.527 -0.000 0.000 0.300 204 F C 2.677 178.583 175.800 0.176 0.000 1.090 204 F CA 1.093 59.098 58.000 0.008 0.000 1.293 204 F CB -0.187 38.766 39.000 -0.078 0.000 1.013 204 F HN -0.039 nan 8.300 nan 0.000 0.486 205 K N 0.439 121.047 120.400 0.347 0.000 2.057 205 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 205 K C 1.491 178.245 176.600 0.257 0.000 1.050 205 K CA 1.778 58.225 56.287 0.266 0.000 0.935 205 K CB -0.095 32.529 32.500 0.206 0.000 0.715 205 K HN 0.071 nan 8.250 nan 0.000 0.439 206 D N -0.305 120.282 120.400 0.312 0.000 2.144 206 D HA -0.011 4.629 4.640 -0.000 0.000 0.199 206 D C 0.843 177.269 176.300 0.211 0.000 0.984 206 D CA 1.436 55.583 54.000 0.245 0.000 0.834 206 D CB -0.154 40.859 40.800 0.354 0.000 0.955 206 D HN 0.463 nan 8.370 nan 0.000 0.465 207 G N -0.340 108.702 108.800 0.404 0.000 2.699 207 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 207 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 207 G C -2.031 172.975 174.900 0.176 0.000 1.301 207 G CA -0.270 45.045 45.100 0.358 0.000 0.816 207 G HN -0.045 nan 8.290 nan 0.000 0.595 208 P HA -0.108 nan 4.420 nan 0.000 0.220 208 P C 1.413 178.648 177.300 -0.109 0.000 1.148 208 P CA 1.505 64.386 63.100 -0.364 0.000 0.803 208 P CB 0.182 31.652 31.700 -0.383 0.000 0.782 209 Q N 0.682 120.439 119.800 -0.073 0.000 2.439 209 Q HA -0.134 4.206 4.340 -0.000 0.000 0.211 209 Q C 2.060 177.991 176.000 -0.114 0.000 0.978 209 Q CA 1.489 57.254 55.803 -0.064 0.000 0.897 209 Q CB -0.537 28.172 28.738 -0.048 0.000 0.956 209 Q HN 0.250 nan 8.270 nan 0.000 0.483 210 K N -2.260 118.010 120.400 -0.217 0.000 2.424 210 K HA 0.061 4.381 4.320 -0.000 0.000 0.198 210 K C 0.610 176.813 176.600 -0.662 0.000 1.190 210 K CA 0.192 56.184 56.287 -0.492 0.000 0.935 210 K CB 0.099 32.130 32.500 -0.781 0.000 1.087 210 K HN 0.226 nan 8.250 nan 0.000 0.524 211 W N 1.770 123.002 121.300 -0.114 0.000 3.008 211 W HA 0.266 4.926 4.660 -0.000 0.000 0.355 211 W C 0.398 177.003 176.519 0.143 0.000 1.095 211 W CA -0.986 56.265 57.345 -0.157 0.000 1.738 211 W CB 0.390 29.856 29.460 0.009 0.000 1.091 211 W HN -0.048 nan 8.180 nan 0.000 0.574 212 N N 1.335 120.194 118.700 0.265 0.000 2.357 212 N HA -0.001 4.739 4.740 -0.000 0.000 0.257 212 N C 1.217 176.926 175.510 0.331 0.000 1.250 212 N CA 2.034 55.207 53.050 0.206 0.000 0.862 212 N CB 0.859 39.394 38.487 0.080 0.000 1.066 212 N HN 0.343 nan 8.380 nan 0.000 0.468 213 G N 2.041 111.019 108.800 0.297 0.000 2.168 213 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.263 213 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.263 213 G C 0.130 175.225 174.900 0.324 0.000 0.977 213 G CA 0.343 45.628 45.100 0.307 0.000 0.659 213 G HN 0.831 nan 8.290 nan 0.000 0.533 214 H N -0.096 119.166 119.070 0.319 0.000 2.482 214 H HA 0.529 5.085 4.556 -0.000 0.000 0.344 214 H C 0.492 176.042 175.328 0.370 0.000 1.151 214 H CA -0.269 55.975 56.048 0.327 0.000 1.300 214 H CB 0.910 30.931 29.762 0.432 0.000 1.494 214 H HN 0.182 nan 8.280 nan 0.000 0.542 215 R N 1.874 122.618 120.500 0.407 0.000 2.494 215 R HA 0.468 4.808 4.340 -0.000 0.000 0.305 215 R C -0.665 175.871 176.300 0.393 0.000 0.959 215 R CA -0.577 55.771 56.100 0.413 0.000 0.864 215 R CB 1.487 31.898 30.300 0.185 0.000 1.159 215 R HN 0.450 nan 8.270 nan 0.000 0.446 216 I N 2.021 122.785 120.570 0.323 0.000 2.447 216 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 216 I C -0.059 175.982 176.117 -0.127 0.000 1.023 216 I CA -0.847 60.507 61.300 0.091 0.000 1.083 216 I CB 2.117 40.008 38.000 -0.181 0.000 1.245 216 I HN 0.645 nan 8.210 nan 0.000 0.434 217 A N 7.721 130.241 122.820 -0.499 0.000 2.457 217 A HA 0.332 4.652 4.320 -0.000 0.000 0.298 217 A C 0.173 177.451 177.584 -0.511 0.000 1.288 217 A CA -0.159 51.318 52.037 -0.934 0.000 0.956 217 A CB -0.199 17.945 19.000 -1.427 0.000 1.135 217 A HN 0.767 nan 8.150 nan 0.000 0.535 218 L N 3.643 124.660 121.223 -0.343 0.000 2.376 218 L HA 0.155 4.495 4.340 -0.000 0.000 0.250 218 L C 0.629 177.348 176.870 -0.251 0.000 1.335 218 L CA 0.217 54.885 54.840 -0.286 0.000 1.214 218 L CB -0.405 41.589 42.059 -0.108 0.000 1.395 218 L HN 0.749 nan 8.230 nan 0.000 0.424 219 T N -0.591 113.695 114.554 -0.446 0.000 2.971 219 T HA 0.379 4.729 4.350 -0.000 0.000 0.304 219 T C 0.208 174.565 174.700 -0.571 0.000 1.038 219 T CA -0.372 61.540 62.100 -0.313 0.000 1.007 219 T CB 0.851 69.603 68.868 -0.194 0.000 1.055 219 T HN 0.209 nan 8.240 nan 0.000 0.451 220 F N 2.415 122.214 119.950 -0.251 0.000 2.721 220 F HA 0.386 4.913 4.527 -0.000 0.000 0.301 220 F C 1.139 176.476 175.800 -0.772 0.000 1.096 220 F CA -0.421 57.227 58.000 -0.586 0.000 1.308 220 F CB 0.639 39.266 39.000 -0.621 0.000 1.086 220 F HN 0.723 nan 8.300 nan 0.000 0.587 221 E N -0.359 119.697 120.200 -0.241 0.000 2.400 221 E HA 0.318 4.668 4.350 -0.000 0.000 0.285 221 E C -1.223 175.396 176.600 0.032 0.000 1.005 221 E CA -0.895 55.409 56.400 -0.160 0.000 0.816 221 E CB 1.534 31.178 29.700 -0.094 0.000 1.220 221 E HN -0.047 nan 8.360 nan 0.000 0.426 222 T N 1.731 116.305 114.554 0.034 0.000 2.772 222 T HA 0.650 5.000 4.350 -0.000 0.000 0.288 222 T C -0.308 174.488 174.700 0.160 0.000 0.994 222 T CA -0.673 61.481 62.100 0.090 0.000 0.951 222 T CB 0.327 69.186 68.868 -0.015 0.000 0.933 222 T HN 0.416 nan 8.240 nan 0.000 0.447 223 L N 2.984 124.412 121.223 0.341 0.000 2.381 223 L HA 0.638 4.978 4.340 -0.000 0.000 0.268 223 L C 0.673 177.721 176.870 0.297 0.000 0.997 223 L CA -1.169 53.808 54.840 0.228 0.000 0.818 223 L CB 2.431 44.513 42.059 0.038 0.000 1.310 223 L HN 0.895 nan 8.230 nan 0.000 0.416 224 S N 1.200 116.981 115.700 0.135 0.000 2.603 224 S HA 0.344 4.814 4.470 -0.000 0.000 0.268 224 S C -2.028 172.613 174.600 0.068 0.000 1.317 224 S CA -0.991 57.257 58.200 0.079 0.000 1.012 224 S CB 1.275 64.490 63.200 0.024 0.000 0.926 224 S HN 0.411 nan 8.310 nan 0.000 0.539 225 P HA -0.088 nan 4.420 nan 0.000 0.216 225 P C 1.480 178.672 177.300 -0.181 0.000 1.150 225 P CA 0.699 63.644 63.100 -0.258 0.000 0.843 225 P CB -0.073 30.697 31.700 -1.550 0.000 0.787 226 V N -0.472 119.342 119.914 -0.167 0.000 2.427 226 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 226 V C 2.339 178.445 176.094 0.020 0.000 1.051 226 V CA 1.825 64.118 62.300 -0.012 0.000 1.048 226 V CB -1.159 30.675 31.823 0.018 0.000 0.666 226 V HN 0.209 nan 8.190 nan 0.000 0.456 227 Q N -0.852 118.956 119.800 0.012 0.000 2.172 227 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 227 Q C 2.311 178.299 176.000 -0.021 0.000 0.964 227 Q CA 1.167 56.974 55.803 0.007 0.000 0.855 227 Q CB -0.136 28.611 28.738 0.015 0.000 0.918 227 Q HN 0.528 nan 8.270 nan 0.000 0.444 228 V N 0.156 120.051 119.914 -0.032 0.000 2.343 228 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 228 V C 2.195 178.237 176.094 -0.087 0.000 1.051 228 V CA 1.531 63.740 62.300 -0.151 0.000 1.036 228 V CB -0.409 31.310 31.823 -0.173 0.000 0.654 228 V HN 0.510 nan 8.190 nan 0.000 0.451 229 C N -0.018 119.268 119.300 -0.024 0.000 2.450 229 C HA 0.046 4.506 4.460 -0.000 0.000 0.279 229 C C 3.053 178.064 174.990 0.035 0.000 1.335 229 C CA 0.398 59.394 59.018 -0.037 0.000 1.749 229 C CB -1.270 26.516 27.740 0.077 0.000 1.963 229 C HN 0.627 nan 8.230 nan 0.000 0.501 230 A N 0.980 123.819 122.820 0.031 0.000 1.883 230 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 230 A C 2.382 179.975 177.584 0.015 0.000 1.186 230 A CA 2.158 54.210 52.037 0.026 0.000 0.624 230 A CB -1.025 17.984 19.000 0.016 0.000 0.822 230 A HN 0.575 nan 8.150 nan 0.000 0.444 231 A N -1.909 120.908 122.820 -0.004 0.000 2.070 231 A HA 0.011 4.331 4.320 -0.000 0.000 0.220 231 A C 1.890 179.412 177.584 -0.103 0.000 1.159 231 A CA 1.413 53.414 52.037 -0.059 0.000 0.656 231 A CB -0.668 18.271 19.000 -0.102 0.000 0.800 231 A HN 0.468 nan 8.150 nan 0.000 0.453 232 F N 0.918 120.725 119.950 -0.238 0.000 2.234 232 F HA -0.126 4.401 4.527 -0.000 0.000 0.296 232 F C 2.921 178.615 175.800 -0.178 0.000 1.089 232 F CA 1.521 59.343 58.000 -0.296 0.000 1.343 232 F CB -0.249 38.479 39.000 -0.454 0.000 1.040 232 F HN 0.356 nan 8.300 nan 0.000 0.498 233 S N 0.128 115.872 115.700 0.073 0.000 2.370 233 S HA -0.270 4.200 4.470 -0.000 0.000 0.226 233 S C 2.179 176.793 174.600 0.022 0.000 1.033 233 S CA 1.316 59.551 58.200 0.059 0.000 1.011 233 S CB -0.712 62.521 63.200 0.055 0.000 0.852 233 S HN 0.419 nan 8.310 nan 0.000 0.457 234 R N 1.407 121.900 120.500 -0.012 0.000 2.090 234 R HA 0.123 4.463 4.340 -0.000 0.000 0.228 234 R C 2.495 178.764 176.300 -0.051 0.000 1.110 234 R CA 1.023 57.107 56.100 -0.027 0.000 0.973 234 R CB -0.689 29.588 30.300 -0.038 0.000 0.869 234 R HN 0.510 nan 8.270 nan 0.000 0.440 235 A N 0.922 123.678 122.820 -0.106 0.000 1.858 235 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 235 A C 1.997 179.534 177.584 -0.078 0.000 1.190 235 A CA 1.180 53.124 52.037 -0.155 0.000 0.617 235 A CB -0.392 18.409 19.000 -0.333 0.000 0.827 235 A HN 0.342 nan 8.150 nan 0.000 0.443 236 L N -1.582 119.622 121.223 -0.032 0.000 2.529 236 L HA 0.119 4.459 4.340 -0.000 0.000 0.223 236 L C 0.228 177.176 176.870 0.130 0.000 1.113 236 L CA 0.031 54.931 54.840 0.101 0.000 0.861 236 L CB -0.287 41.876 42.059 0.174 0.000 1.012 236 L HN 0.429 nan 8.230 nan 0.000 0.461 237 N N 1.979 120.726 118.700 0.079 0.000 2.756 237 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 237 N C -0.513 175.063 175.510 0.110 0.000 1.062 237 N CA 0.777 53.873 53.050 0.078 0.000 0.696 237 N CB -0.350 38.179 38.487 0.069 0.000 0.946 237 N HN 0.465 nan 8.380 nan 0.000 0.548 238 R N 0.029 120.607 120.500 0.130 0.000 2.680 238 R HA 0.329 4.669 4.340 -0.000 0.000 0.269 238 R C -0.248 176.133 176.300 0.134 0.000 1.026 238 R CA -0.888 55.301 56.100 0.148 0.000 0.889 238 R CB 1.633 32.077 30.300 0.239 0.000 1.241 238 R HN -0.003 nan 8.270 nan 0.000 0.463 239 R N 2.275 122.835 120.500 0.101 0.000 2.351 239 R HA 0.178 4.518 4.340 -0.000 0.000 0.318 239 R C -0.968 175.399 176.300 0.113 0.000 1.055 239 R CA 0.128 56.278 56.100 0.084 0.000 0.968 239 R CB 0.375 30.706 30.300 0.053 0.000 0.974 239 R HN 0.369 nan 8.270 nan 0.000 0.439 240 V N 3.925 123.904 119.914 0.109 0.000 2.459 240 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 240 V C 0.111 176.259 176.094 0.090 0.000 1.029 240 V CA -0.749 61.619 62.300 0.112 0.000 0.874 240 V CB 1.921 33.777 31.823 0.055 0.000 0.985 240 V HN 0.737 nan 8.190 nan 0.000 0.438 241 T N 3.387 118.001 114.554 0.101 0.000 2.893 241 T HA 0.518 4.868 4.350 -0.000 0.000 0.291 241 T C -1.336 173.438 174.700 0.123 0.000 1.028 241 T CA -0.424 61.731 62.100 0.092 0.000 0.995 241 T CB 1.748 70.640 68.868 0.040 0.000 1.051 241 T HN 0.563 nan 8.240 nan 0.000 0.470 242 Y N 2.180 122.463 120.300 -0.029 0.000 2.320 242 Y HA 0.594 5.144 4.550 -0.000 0.000 0.334 242 Y C -0.982 174.781 175.900 -0.228 0.000 1.055 242 Y CA -1.024 57.009 58.100 -0.112 0.000 1.143 242 Y CB 0.814 39.209 38.460 -0.110 0.000 1.193 242 Y HN 0.377 nan 8.280 nan 0.000 0.477 243 V N 7.326 126.602 119.914 -1.063 0.000 2.376 243 V HA 0.221 4.341 4.120 -0.000 0.000 0.287 243 V C -0.407 174.996 176.094 -1.151 0.000 1.015 243 V CA -0.941 60.772 62.300 -0.980 0.000 0.834 243 V CB 1.244 32.423 31.823 -1.074 0.000 1.001 243 V HN 0.771 nan 8.190 nan 0.000 0.428 244 Q N 4.145 123.427 119.800 -0.864 0.000 2.296 244 Q HA 0.496 4.836 4.340 -0.000 0.000 0.262 244 Q C -0.672 175.123 176.000 -0.343 0.000 0.981 244 Q CA -0.271 55.191 55.803 -0.568 0.000 0.905 244 Q CB 1.420 30.014 28.738 -0.240 0.000 1.186 244 Q HN 0.769 nan 8.270 nan 0.000 0.399 245 V N 2.215 121.964 119.914 -0.275 0.000 2.604 245 V HA 0.434 4.554 4.120 -0.000 0.000 0.305 245 V C -2.450 173.560 176.094 -0.141 0.000 1.043 245 V CA -2.111 60.091 62.300 -0.163 0.000 0.888 245 V CB 1.543 33.307 31.823 -0.098 0.000 0.995 245 V HN 0.706 nan 8.190 nan 0.000 0.429 246 P HA -0.002 nan 4.420 nan 0.000 0.220 246 P C 0.084 177.317 177.300 -0.111 0.000 1.148 246 P CA 1.381 64.417 63.100 -0.108 0.000 0.803 246 P CB 0.195 31.842 31.700 -0.087 0.000 0.782 247 K N -0.886 119.454 120.400 -0.101 0.000 2.375 247 K HA 0.383 4.703 4.320 -0.000 0.000 0.249 247 K C -0.948 175.591 176.600 -0.101 0.000 0.942 247 K CA -1.080 55.148 56.287 -0.099 0.000 0.806 247 K CB 2.754 35.207 32.500 -0.078 0.000 1.227 247 K HN -0.398 nan 8.250 nan 0.000 0.430 248 V N 3.223 123.068 119.914 -0.114 0.000 2.403 248 V HA -0.020 4.100 4.120 -0.000 0.000 0.265 248 V C 0.218 176.263 176.094 -0.082 0.000 1.034 248 V CA -0.107 62.127 62.300 -0.108 0.000 1.036 248 V CB -0.347 31.391 31.823 -0.142 0.000 1.032 248 V HN 0.654 nan 8.190 nan 0.000 0.478 249 E N 5.265 125.434 120.200 -0.052 0.000 2.383 249 E HA 0.131 4.481 4.350 -0.000 0.000 0.257 249 E C -0.728 175.852 176.600 -0.033 0.000 1.079 249 E CA -0.288 56.087 56.400 -0.041 0.000 0.934 249 E CB 0.425 30.102 29.700 -0.038 0.000 0.978 249 E HN 0.434 nan 8.360 nan 0.000 0.462 250 I N 3.962 124.507 120.570 -0.043 0.000 2.291 250 I HA 0.017 4.187 4.170 -0.000 0.000 0.290 250 I C 0.841 176.957 176.117 -0.002 0.000 1.050 250 I CA 0.124 61.403 61.300 -0.035 0.000 1.245 250 I CB 0.758 38.722 38.000 -0.060 0.000 1.405 250 I HN 0.357 nan 8.210 nan 0.000 0.478 251 K N 4.521 124.939 120.400 0.030 0.000 2.397 251 K HA 0.371 4.691 4.320 -0.000 0.000 0.202 251 K C -0.202 176.437 176.600 0.066 0.000 1.022 251 K CA 0.070 56.381 56.287 0.040 0.000 1.141 251 K CB 0.956 33.483 32.500 0.045 0.000 0.857 251 K HN 0.393 nan 8.250 nan 0.000 0.514 252 V N 0.416 120.374 119.914 0.072 0.000 3.147 252 V HA 0.287 4.407 4.120 -0.000 0.000 0.306 252 V C -1.776 174.353 176.094 0.058 0.000 1.209 252 V CA -1.186 61.166 62.300 0.087 0.000 1.023 252 V CB 2.142 34.058 31.823 0.154 0.000 1.059 252 V HN 0.090 nan 8.190 nan 0.000 0.435 253 N N 4.591 123.324 118.700 0.054 0.000 2.513 253 N HA 0.564 5.304 4.740 -0.000 0.000 0.268 253 N C -0.358 175.180 175.510 0.048 0.000 1.180 253 N CA 0.366 53.440 53.050 0.040 0.000 0.948 253 N CB 0.689 39.198 38.487 0.037 0.000 1.083 253 N HN 0.811 nan 8.380 nan 0.000 0.455 254 I N -1.889 118.709 120.570 0.047 0.000 3.006 254 I HA 0.613 4.783 4.170 -0.000 0.000 0.306 254 I C -2.559 173.603 176.117 0.076 0.000 1.250 254 I CA -2.234 59.116 61.300 0.083 0.000 0.996 254 I CB 2.250 40.326 38.000 0.126 0.000 1.261 254 I HN 0.235 nan 8.210 nan 0.000 0.442 255 P HA 0.002 nan 4.420 nan 0.000 0.268 255 P C 0.830 178.177 177.300 0.079 0.000 1.204 255 P CA -0.144 62.999 63.100 0.072 0.000 0.768 255 P CB 1.997 33.735 31.700 0.063 0.000 0.842 256 V N 3.641 123.583 119.914 0.046 0.000 2.439 256 V HA -0.236 3.884 4.120 -0.000 0.000 0.253 256 V C 2.284 178.408 176.094 0.049 0.000 1.074 256 V CA 2.913 65.233 62.300 0.033 0.000 1.076 256 V CB -1.333 30.502 31.823 0.020 0.000 0.664 256 V HN 0.830 nan 8.190 nan 0.000 0.461 257 G N -1.738 107.100 108.800 0.063 0.000 2.491 257 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.218 257 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.218 257 G C 1.615 176.596 174.900 0.135 0.000 1.180 257 G CA 1.374 46.517 45.100 0.073 0.000 0.774 257 G HN 0.656 nan 8.290 nan 0.000 0.562 258 Y N 0.878 121.172 120.300 -0.011 0.000 2.242 258 Y HA -0.088 4.462 4.550 -0.000 0.000 0.291 258 Y C 3.122 179.009 175.900 -0.021 0.000 1.137 258 Y CA 1.257 59.350 58.100 -0.012 0.000 1.181 258 Y CB 0.017 38.474 38.460 -0.005 0.000 0.989 258 Y HN 0.152 nan 8.280 nan 0.000 0.527 259 R N 0.691 121.212 120.500 0.035 0.000 2.091 259 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 259 R C 1.925 178.191 176.300 -0.056 0.000 1.136 259 R CA 2.092 58.144 56.100 -0.079 0.000 0.959 259 R CB -0.147 30.128 30.300 -0.043 0.000 0.856 259 R HN 0.464 nan 8.270 nan 0.000 0.437 260 E N -0.335 119.861 120.200 -0.006 0.000 2.072 260 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 260 E C 1.973 178.551 176.600 -0.036 0.000 0.985 260 E CA 1.245 57.634 56.400 -0.018 0.000 0.801 260 E CB 0.005 29.705 29.700 0.001 0.000 0.750 260 E HN 0.241 nan 8.360 nan 0.000 0.452 261 Q N 1.139 120.939 119.800 0.001 0.000 2.030 261 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 261 Q C 2.011 177.949 176.000 -0.103 0.000 0.986 261 Q CA 1.543 57.320 55.803 -0.043 0.000 0.843 261 Q CB -0.319 28.468 28.738 0.081 0.000 0.904 261 Q HN 0.283 nan 8.270 nan 0.000 0.420 262 L N 0.285 121.450 121.223 -0.096 0.000 2.079 262 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 262 L C 2.383 179.165 176.870 -0.148 0.000 1.081 262 L CA 1.665 56.407 54.840 -0.164 0.000 0.752 262 L CB -0.563 41.324 42.059 -0.287 0.000 0.896 262 L HN 0.357 nan 8.230 nan 0.000 0.433 263 E N 0.248 120.375 120.200 -0.122 0.000 2.077 263 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 263 E C 2.343 178.880 176.600 -0.104 0.000 0.989 263 E CA 1.127 57.466 56.400 -0.102 0.000 0.800 263 E CB -0.171 29.484 29.700 -0.074 0.000 0.746 263 E HN 0.521 nan 8.360 nan 0.000 0.452 264 A N 1.557 124.306 122.820 -0.118 0.000 1.902 264 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 264 A C 2.215 179.696 177.584 -0.171 0.000 1.181 264 A CA 1.060 53.015 52.037 -0.137 0.000 0.623 264 A CB -0.635 18.266 19.000 -0.165 0.000 0.818 264 A HN 0.128 nan 8.150 nan 0.000 0.443 265 I N -0.216 120.244 120.570 -0.184 0.000 2.208 265 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 265 I C 2.460 178.520 176.117 -0.095 0.000 1.097 265 I CA 1.693 62.933 61.300 -0.101 0.000 1.363 265 I CB -0.549 37.378 38.000 -0.121 0.000 1.051 265 I HN 0.456 nan 8.210 nan 0.000 0.413 266 E N 0.381 120.496 120.200 -0.142 0.000 2.058 266 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 266 E C 2.318 178.846 176.600 -0.120 0.000 0.997 266 E CA 1.552 57.863 56.400 -0.149 0.000 0.801 266 E CB -0.152 29.471 29.700 -0.128 0.000 0.746 266 E HN 0.324 nan 8.360 nan 0.000 0.450 267 V N 0.879 120.739 119.914 -0.091 0.000 2.307 267 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 267 V C 2.347 178.448 176.094 0.012 0.000 1.045 267 V CA 1.304 63.590 62.300 -0.024 0.000 1.024 267 V CB -0.331 31.509 31.823 0.028 0.000 0.651 267 V HN 0.121 nan 8.190 nan 0.000 0.449 268 V N -0.730 119.085 119.914 -0.166 0.000 2.358 268 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 268 V C 2.048 177.744 176.094 -0.664 0.000 1.047 268 V CA 2.230 64.246 62.300 -0.473 0.000 1.035 268 V CB -0.628 30.672 31.823 -0.871 0.000 0.658 268 V HN 0.499 nan 8.190 nan 0.000 0.452 269 F N 0.077 119.897 119.950 -0.217 0.000 2.559 269 F HA 0.325 4.852 4.527 -0.000 0.000 0.286 269 F C 2.275 177.952 175.800 -0.205 0.000 1.108 269 F CA 0.777 58.658 58.000 -0.198 0.000 1.436 269 F CB -0.759 38.093 39.000 -0.248 0.000 1.130 269 F HN 0.129 nan 8.300 nan 0.000 0.584 270 G N -0.292 108.454 108.800 -0.091 0.000 2.395 270 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.214 270 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.214 270 G C 1.470 176.300 174.900 -0.116 0.000 1.177 270 G CA 0.723 45.752 45.100 -0.120 0.000 0.794 270 G HN 0.356 nan 8.290 nan 0.000 0.532 271 E N -0.633 119.474 120.200 -0.154 0.000 2.042 271 E HA -0.052 4.298 4.350 -0.000 0.000 0.189 271 E C 2.136 178.545 176.600 -0.318 0.000 0.974 271 E CA 0.358 56.606 56.400 -0.253 0.000 0.806 271 E CB -0.024 29.476 29.700 -0.334 0.000 0.769 271 E HN 0.495 nan 8.360 nan 0.000 0.451 272 H N 0.221 119.222 119.070 -0.114 0.000 2.547 272 H HA 0.165 4.721 4.556 -0.000 0.000 0.272 272 H C 0.219 175.436 175.328 -0.184 0.000 0.971 272 H CA 0.584 56.562 56.048 -0.117 0.000 1.245 272 H CB 0.402 30.074 29.762 -0.149 0.000 1.440 272 H HN 0.073 nan 8.280 nan 0.000 0.540 273 K N 0.540 120.877 120.400 -0.104 0.000 3.257 273 K HA -0.129 4.191 4.320 -0.000 0.000 0.270 273 K C -0.307 176.183 176.600 -0.183 0.000 0.984 273 K CA 0.162 56.414 56.287 -0.058 0.000 0.739 273 K CB -1.101 31.407 32.500 0.014 0.000 1.351 273 K HN 0.319 nan 8.250 nan 0.000 0.463 274 A N 0.924 123.438 122.820 -0.510 0.000 2.293 274 A HA 0.604 4.924 4.320 -0.000 0.000 0.302 274 A C -2.153 175.247 177.584 -0.306 0.000 1.119 274 A CA -1.460 50.083 52.037 -0.823 0.000 0.823 274 A CB 0.479 18.320 19.000 -1.932 0.000 1.097 274 A HN 0.022 nan 8.150 nan 0.000 0.491 275 P HA -0.006 nan 4.420 nan 0.000 0.269 275 P C 0.099 177.589 177.300 0.315 0.000 1.217 275 P CA 0.255 63.417 63.100 0.104 0.000 0.783 275 P CB 0.252 32.000 31.700 0.079 0.000 0.898 276 Y N 1.159 121.591 120.300 0.219 0.000 2.263 276 Y HA 0.052 4.602 4.550 -0.000 0.000 0.292 276 Y C 0.422 176.284 175.900 -0.063 0.000 1.130 276 Y CA 1.357 59.559 58.100 0.169 0.000 1.179 276 Y CB 0.141 38.319 38.460 -0.472 0.000 0.998 276 Y HN 0.134 nan 8.280 nan 0.000 0.532 277 F N 2.320 122.365 119.950 0.158 0.000 2.443 277 F HA 0.363 4.890 4.527 -0.000 0.000 0.369 277 F C -2.061 173.685 175.800 -0.090 0.000 1.090 277 F CA -3.801 54.190 58.000 -0.016 0.000 1.129 277 F CB 0.839 39.841 39.000 0.004 0.000 1.367 277 F HN -0.048 nan 8.300 nan 0.000 0.465 278 P HA 0.072 nan 4.420 nan 0.000 0.258 278 P C -0.373 176.610 177.300 -0.528 0.000 1.559 278 P CA 0.289 63.269 63.100 -0.201 0.000 0.855 278 P CB 0.146 31.788 31.700 -0.096 0.000 1.594 279 L N 2.188 123.159 121.223 -0.419 0.000 2.309 279 L HA 0.344 4.684 4.340 -0.000 0.000 0.282 279 L C -0.855 175.853 176.870 -0.271 0.000 1.036 279 L CA -2.252 52.290 54.840 -0.497 0.000 0.806 279 L CB 0.853 42.569 42.059 -0.572 0.000 1.220 279 L HN -0.220 nan 8.230 nan 0.000 0.429 280 P HA -0.255 nan 4.420 nan 0.000 0.217 280 P C 0.734 177.944 177.300 -0.150 0.000 1.151 280 P CA 1.524 64.553 63.100 -0.119 0.000 0.849 280 P CB 0.183 31.835 31.700 -0.080 0.000 0.787 281 E N -0.241 119.773 120.200 -0.310 0.000 2.427 281 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 281 E C 1.115 177.603 176.600 -0.188 0.000 1.028 281 E CA 0.540 56.746 56.400 -0.322 0.000 0.864 281 E CB -0.845 28.557 29.700 -0.496 0.000 0.813 281 E HN 0.400 nan 8.360 nan 0.000 0.514 282 F N 1.131 121.004 119.950 -0.127 0.000 2.772 282 F HA 0.304 4.831 4.527 -0.000 0.000 0.302 282 F C 0.445 176.227 175.800 -0.029 0.000 1.136 282 F CA -0.777 57.163 58.000 -0.100 0.000 1.322 282 F CB 0.770 39.667 39.000 -0.172 0.000 0.967 282 F HN -0.142 nan 8.300 nan 0.000 0.513 317 V N 2.383 122.294 119.914 -0.006 0.000 2.944 317 V HA -0.193 3.927 4.120 -0.000 0.000 0.265 317 V C 1.807 177.814 176.094 -0.145 0.000 1.125 317 V CA 2.965 65.242 62.300 -0.039 0.000 1.145 317 V CB -0.257 31.538 31.823 -0.045 0.000 0.725 317 V HN 0.876 nan 8.190 nan 0.000 0.510 318 T N -4.577 109.885 114.554 -0.152 0.000 3.065 318 T HA -0.010 4.340 4.350 -0.000 0.000 0.252 318 T C 1.375 175.954 174.700 -0.203 0.000 1.099 318 T CA 0.527 62.475 62.100 -0.253 0.000 1.063 318 T CB -0.226 68.471 68.868 -0.285 0.000 0.948 318 T HN 0.484 nan 8.240 nan 0.000 0.506 319 D N 2.224 122.568 120.400 -0.094 0.000 2.106 319 D HA -0.144 4.496 4.640 -0.000 0.000 0.191 319 D C 1.943 178.235 176.300 -0.014 0.000 0.997 319 D CA 1.446 55.428 54.000 -0.029 0.000 0.834 319 D CB -0.245 40.566 40.800 0.018 0.000 0.956 319 D HN 0.553 nan 8.370 nan 0.000 0.448 320 E N 0.461 120.652 120.200 -0.015 0.000 2.038 320 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 320 E C 2.134 178.694 176.600 -0.068 0.000 1.000 320 E CA 1.210 57.622 56.400 0.019 0.000 0.803 320 E CB -0.067 29.653 29.700 0.034 0.000 0.750 320 E HN 0.211 nan 8.360 nan 0.000 0.448 321 A N 1.065 123.733 122.820 -0.253 0.000 1.883 321 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 321 A C 2.066 179.562 177.584 -0.147 0.000 1.186 321 A CA 1.614 53.383 52.037 -0.447 0.000 0.624 321 A CB -0.497 17.864 19.000 -1.066 0.000 0.822 321 A HN 0.136 nan 8.150 nan 0.000 0.444 322 R N -0.558 119.874 120.500 -0.115 0.000 2.096 322 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 322 R C 2.359 178.795 176.300 0.226 0.000 1.127 322 R CA 1.583 57.776 56.100 0.154 0.000 0.968 322 R CB -0.294 30.032 30.300 0.043 0.000 0.861 322 R HN 0.651 nan 8.270 nan 0.000 0.440 323 K N 1.160 121.653 120.400 0.155 0.000 2.148 323 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 323 K C 1.960 178.703 176.600 0.239 0.000 1.050 323 K CA 0.925 57.320 56.287 0.181 0.000 0.942 323 K CB 0.048 32.646 32.500 0.163 0.000 0.724 323 K HN 0.130 nan 8.250 nan 0.000 0.446 324 L N -0.492 120.881 121.223 0.250 0.000 2.156 324 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 324 L C 0.849 177.988 176.870 0.448 0.000 1.095 324 L CA 0.387 55.398 54.840 0.286 0.000 0.770 324 L CB 0.063 42.203 42.059 0.135 0.000 0.914 324 L HN 0.367 nan 8.230 nan 0.000 0.439 325 W N -0.591 120.883 121.300 0.290 0.000 3.097 325 W HA 0.128 4.788 4.660 -0.000 0.000 0.325 325 W C 0.124 176.886 176.519 0.405 0.000 1.056 325 W CA -0.489 57.030 57.345 0.289 0.000 1.254 325 W CB 1.240 30.852 29.460 0.253 0.000 1.202 325 W HN -0.109 nan 8.180 nan 0.000 0.400 326 S N 1.855 117.479 115.700 -0.126 0.000 2.575 326 S HA 0.134 4.604 4.470 -0.000 0.000 0.215 326 S C 1.145 175.355 174.600 -0.649 0.000 0.966 326 S CA 0.669 58.795 58.200 -0.124 0.000 0.911 326 S CB 0.647 63.827 63.200 -0.033 0.000 0.780 326 S HN 0.595 nan 8.310 nan 0.000 0.514 327 G N 2.477 110.312 108.800 -1.608 0.000 3.518 327 G HA2 0.244 4.204 3.960 -0.000 0.000 0.273 327 G HA3 0.244 4.204 3.960 -0.000 0.000 0.273 327 G C 0.438 174.816 174.900 -0.870 0.000 1.199 327 G CA -1.000 43.267 45.100 -1.388 0.000 0.899 327 G HN 0.621 nan 8.290 nan 0.000 0.533 328 W N -0.145 120.650 121.300 -0.841 0.000 2.123 328 W HA 0.422 5.082 4.660 -0.000 0.000 0.351 328 W C -0.114 176.190 176.519 -0.358 0.000 1.292 328 W CA -1.120 55.910 57.345 -0.524 0.000 1.263 328 W CB 0.367 29.409 29.460 -0.697 0.000 1.165 328 W HN 0.020 nan 8.180 nan 0.000 0.590 329 R N 2.738 123.147 120.500 -0.151 0.000 2.310 329 R HA 0.108 4.448 4.340 -0.000 0.000 0.324 329 R C 0.004 176.337 176.300 0.054 0.000 0.955 329 R CA -0.493 55.416 56.100 -0.318 0.000 0.830 329 R CB 0.482 30.340 30.300 -0.736 0.000 1.154 329 R HN 0.500 nan 8.270 nan 0.000 0.458 330 D N 3.686 124.135 120.400 0.083 0.000 2.414 330 D HA -0.059 4.581 4.640 -0.000 0.000 0.251 330 D C 0.979 177.302 176.300 0.039 0.000 1.252 330 D CA -0.464 53.659 54.000 0.205 0.000 0.999 330 D CB 0.586 41.528 40.800 0.235 0.000 1.093 330 D HN 0.423 nan 8.370 nan 0.000 0.515 331 M N -0.427 119.162 119.600 -0.018 0.000 2.086 331 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 331 M C 1.923 178.120 176.300 -0.171 0.000 1.067 331 M CA 1.790 57.020 55.300 -0.117 0.000 1.116 331 M CB -0.546 31.912 32.600 -0.238 0.000 1.348 331 M HN 0.672 nan 8.290 nan 0.000 0.407 332 E N -0.401 119.700 120.200 -0.165 0.000 2.070 332 E HA -0.310 4.040 4.350 -0.000 0.000 0.197 332 E C 1.954 178.426 176.600 -0.213 0.000 1.004 332 E CA 1.845 58.117 56.400 -0.213 0.000 0.805 332 E CB -0.271 29.343 29.700 -0.143 0.000 0.744 332 E HN 0.716 nan 8.360 nan 0.000 0.451 333 E N -0.726 119.382 120.200 -0.152 0.000 2.110 333 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 333 E C 1.986 178.500 176.600 -0.143 0.000 0.988 333 E CA 1.143 57.454 56.400 -0.149 0.000 0.804 333 E CB -0.280 29.326 29.700 -0.157 0.000 0.745 333 E HN 0.445 nan 8.360 nan 0.000 0.458 334 Y N 0.662 120.839 120.300 -0.204 0.000 2.133 334 Y HA -0.132 4.418 4.550 -0.000 0.000 0.287 334 Y C 2.109 177.887 175.900 -0.203 0.000 1.134 334 Y CA 1.781 59.786 58.100 -0.157 0.000 1.133 334 Y CB -0.648 37.740 38.460 -0.121 0.000 0.987 334 Y HN 0.108 nan 8.280 nan 0.000 0.502 335 A N 1.382 123.886 122.820 -0.527 0.000 1.859 335 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 335 A C 2.444 179.739 177.584 -0.481 0.000 1.209 335 A CA 2.387 53.913 52.037 -0.853 0.000 0.639 335 A CB -1.098 17.116 19.000 -1.310 0.000 0.835 335 A HN 0.601 nan 8.150 nan 0.000 0.450 336 R N -0.900 119.389 120.500 -0.352 0.000 2.073 336 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 336 R C 1.786 177.984 176.300 -0.169 0.000 1.134 336 R CA 1.680 57.659 56.100 -0.202 0.000 0.952 336 R CB -0.182 30.019 30.300 -0.164 0.000 0.850 336 R HN 0.504 nan 8.270 nan 0.000 0.433 337 E N -0.422 119.665 120.200 -0.189 0.000 2.318 337 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 337 E C 1.723 178.223 176.600 -0.166 0.000 0.998 337 E CA 0.678 56.990 56.400 -0.146 0.000 0.859 337 E CB 0.692 30.328 29.700 -0.107 0.000 0.812 337 E HN 0.250 nan 8.360 nan 0.000 0.492 338 V N -0.271 119.471 119.914 -0.287 0.000 3.250 338 V HA -0.001 4.119 4.120 -0.000 0.000 0.240 338 V C 1.728 177.631 176.094 -0.317 0.000 1.275 338 V CA 0.025 62.154 62.300 -0.285 0.000 1.206 338 V CB -0.334 31.343 31.823 -0.244 0.000 0.976 338 V HN 0.037 nan 8.190 nan 0.000 0.467 339 F N 3.172 122.696 119.950 -0.710 0.000 2.043 339 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 339 F C -0.386 175.363 175.800 -0.086 0.000 1.118 339 F CA 2.385 60.154 58.000 -0.385 0.000 1.202 339 F CB -1.509 37.264 39.000 -0.378 0.000 0.965 339 F HN 0.211 nan 8.300 nan 0.000 0.482 340 P HA -0.175 nan 4.420 nan 0.000 0.221 340 P C 1.916 179.032 177.300 -0.305 0.000 1.145 340 P CA 1.411 64.350 63.100 -0.267 0.000 0.795 340 P CB -0.085 31.513 31.700 -0.170 0.000 0.775 341 I N -0.560 119.880 120.570 -0.218 0.000 2.339 341 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 341 I C 2.077 178.104 176.117 -0.150 0.000 1.096 341 I CA 1.374 62.574 61.300 -0.168 0.000 1.408 341 I CB -1.218 36.713 38.000 -0.115 0.000 1.092 341 I HN 0.072 nan 8.210 nan 0.000 0.423 342 E N 0.841 120.962 120.200 -0.132 0.000 2.038 342 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 342 E C 2.030 178.560 176.600 -0.117 0.000 1.000 342 E CA 1.050 57.407 56.400 -0.072 0.000 0.803 342 E CB -0.032 29.679 29.700 0.019 0.000 0.750 342 E HN 0.376 nan 8.360 nan 0.000 0.448 343 E N 0.849 120.907 120.200 -0.237 0.000 2.055 343 E HA -0.300 4.050 4.350 -0.000 0.000 0.209 343 E C 2.085 178.593 176.600 -0.153 0.000 1.036 343 E CA 1.484 57.763 56.400 -0.202 0.000 0.849 343 E CB -0.428 29.114 29.700 -0.263 0.000 0.767 343 E HN 0.380 nan 8.360 nan 0.000 0.461 344 E N 0.665 120.723 120.200 -0.236 0.000 2.086 344 E HA -0.259 4.091 4.350 -0.000 0.000 0.205 344 E C 2.011 178.542 176.600 -0.114 0.000 1.027 344 E CA 1.648 57.927 56.400 -0.203 0.000 0.830 344 E CB -0.174 29.391 29.700 -0.225 0.000 0.751 344 E HN 0.216 nan 8.360 nan 0.000 0.456 345 A N 0.997 123.762 122.820 -0.091 0.000 1.978 345 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 345 A C 1.947 179.516 177.584 -0.026 0.000 1.170 345 A CA 1.551 53.559 52.037 -0.049 0.000 0.636 345 A CB -0.546 18.434 19.000 -0.034 0.000 0.810 345 A HN 0.329 nan 8.150 nan 0.000 0.448 346 N N -0.952 117.732 118.700 -0.026 0.000 2.550 346 N HA 0.033 4.773 4.740 -0.000 0.000 0.186 346 N C 1.133 176.643 175.510 -0.000 0.000 1.110 346 N CA 1.200 54.249 53.050 -0.000 0.000 0.912 346 N CB 0.246 38.734 38.487 0.001 0.000 0.968 346 N HN 0.692 nan 8.380 nan 0.000 0.448 347 G N -0.174 108.615 108.800 -0.019 0.000 2.168 347 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.197 347 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.197 347 G C -0.327 174.569 174.900 -0.006 0.000 0.997 347 G CA -0.385 44.708 45.100 -0.011 0.000 0.658 347 G HN 0.133 nan 8.290 nan 0.000 0.513 348 L N 1.542 122.756 121.223 -0.015 0.000 2.379 348 L HA 0.586 4.926 4.340 -0.000 0.000 0.269 348 L C 1.099 177.880 176.870 -0.148 0.000 1.084 348 L CA 0.128 54.978 54.840 0.017 0.000 0.802 348 L CB 1.165 43.355 42.059 0.218 0.000 1.175 348 L HN 0.289 nan 8.230 nan 0.000 0.448 349 D N -0.105 120.236 120.400 -0.097 0.000 2.500 349 D HA -0.077 4.563 4.640 -0.000 0.000 0.217 349 D C 1.280 177.486 176.300 -0.156 0.000 1.159 349 D CA -0.082 53.819 54.000 -0.164 0.000 0.828 349 D CB 0.010 40.773 40.800 -0.060 0.000 1.039 349 D HN 0.767 nan 8.370 nan 0.000 0.512 350 W N 2.131 123.443 121.300 0.020 0.000 2.424 350 W HA -0.084 4.576 4.660 -0.000 0.000 0.264 350 W C 1.231 177.781 176.519 0.051 0.000 1.229 350 W CA 0.420 57.787 57.345 0.036 0.000 1.208 350 W CB -0.738 28.760 29.460 0.063 0.000 1.127 350 W HN -0.037 nan 8.180 nan 0.000 0.588 351 M N 0.055 119.239 119.600 -0.693 0.000 2.431 351 M HA 0.361 4.841 4.480 -0.000 0.000 0.237 351 M C -0.138 175.993 176.300 -0.282 0.000 1.130 351 M CA 0.221 55.178 55.300 -0.570 0.000 1.002 351 M CB -1.222 30.704 32.600 -1.124 0.000 1.524 351 M HN -0.062 nan 8.290 nan 0.000 0.482 352 L N 0.000 121.100 121.223 -0.205 0.000 2.949 352 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 352 L CA 0.000 54.765 54.840 -0.126 0.000 0.813 352 L CB 0.000 41.986 42.059 -0.121 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502