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 1zc0_1_A DATA FIRST_RESID 45 DATA SEQUENCE TPREVTLHFL RTAGHPLTRW ALQRQPPSPK QLEEEFLKIP SNFVSPEDLD DATA SEQUENCE IPGHASKDRY KTILPNPQSR VCLGRAQSQE DGDYINANYI RGYDGKEKVY DATA SEQUENCE IATQGPMPNT VSDFWEMVWQ EEVSLIVMLT QLREXXXXCV HYWPTEEETY DATA SEQUENCE GPFQIRIQDM KECPEYTVRQ LTIQYQEERR SVKHILFSAW PDHQTPESAG DATA SEQUENCE PLLRLVAEVE ESPETAAHPG PIVVHCSAGI GRTGCFIATR IGCQQLKARG DATA SEQUENCE EVDILGIVCQ LRLDRGGMIQ TAEQYQFLHH TLALYAGQLP 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.705 174.700 0.009 0.000 1.109 45 T CA 0.000 62.103 62.100 0.005 0.000 1.349 45 T CB 0.000 68.869 68.868 0.001 0.000 0.612 46 P HA -0.062 nan 4.420 nan 0.000 0.216 46 P C 1.728 179.036 177.300 0.013 0.000 1.150 46 P CA 0.878 63.981 63.100 0.006 0.000 0.837 46 P CB 0.187 31.888 31.700 0.001 0.000 0.786 47 R N 0.406 120.916 120.500 0.017 0.000 2.081 47 R HA -0.118 4.220 4.340 -0.002 0.000 0.235 47 R C 2.259 178.580 176.300 0.036 0.000 1.131 47 R CA 1.783 57.897 56.100 0.023 0.000 0.960 47 R CB -1.170 29.144 30.300 0.022 0.000 0.856 47 R HN -0.005 nan 8.270 nan 0.000 0.436 48 E N -0.763 119.457 120.200 0.034 0.000 2.077 48 E HA -0.121 4.227 4.350 -0.002 0.000 0.193 48 E C 2.087 178.735 176.600 0.079 0.000 0.989 48 E CA 1.304 57.732 56.400 0.047 0.000 0.800 48 E CB -0.729 28.986 29.700 0.025 0.000 0.746 48 E HN 0.324 nan 8.360 nan 0.000 0.452 49 V N 1.080 121.032 119.914 0.064 0.000 2.295 49 V HA -0.273 3.845 4.120 -0.002 0.000 0.246 49 V C 2.568 178.741 176.094 0.130 0.000 1.049 49 V CA 2.407 64.764 62.300 0.095 0.000 1.024 49 V CB -1.076 30.777 31.823 0.050 0.000 0.648 49 V HN 0.459 nan 8.190 nan 0.000 0.447 50 T N 0.426 115.022 114.554 0.070 0.000 2.652 50 T HA -0.171 4.177 4.350 -0.002 0.000 0.267 50 T C 1.872 176.637 174.700 0.108 0.000 1.039 50 T CA 1.775 63.906 62.100 0.053 0.000 1.153 50 T CB -0.328 68.541 68.868 0.002 0.000 0.863 50 T HN 0.296 nan 8.240 nan 0.000 0.428 51 L N -0.145 121.135 121.223 0.095 0.000 2.056 51 L HA -0.102 4.237 4.340 -0.002 0.000 0.207 51 L C 2.550 179.486 176.870 0.110 0.000 1.078 51 L CA 1.542 56.434 54.840 0.086 0.000 0.749 51 L CB -0.575 41.524 42.059 0.067 0.000 0.901 51 L HN 0.360 nan 8.230 nan 0.000 0.433 52 H N -0.214 118.894 119.070 0.063 0.000 2.319 52 H HA -0.273 4.282 4.556 -0.002 0.000 0.299 52 H C 2.033 177.400 175.328 0.064 0.000 1.092 52 H CA 2.022 58.100 56.048 0.051 0.000 1.302 52 H CB -0.238 29.552 29.762 0.045 0.000 1.373 52 H HN 0.246 nan 8.280 nan 0.000 0.497 53 F N 0.448 120.364 119.950 -0.057 0.000 2.069 53 F HA -0.186 4.340 4.527 -0.002 0.000 0.298 53 F C 2.117 177.840 175.800 -0.129 0.000 1.113 53 F CA 1.631 59.567 58.000 -0.106 0.000 1.214 53 F CB -0.345 38.632 39.000 -0.037 0.000 0.978 53 F HN 0.162 nan 8.300 nan 0.000 0.474 54 L N -0.140 121.207 121.223 0.207 0.000 2.131 54 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 54 L C 2.445 179.286 176.870 -0.048 0.000 1.092 54 L CA 1.270 56.178 54.840 0.114 0.000 0.759 54 L CB -0.558 41.562 42.059 0.102 0.000 0.903 54 L HN 0.073 nan 8.230 nan 0.000 0.435 55 R N -0.820 119.626 120.500 -0.090 0.000 2.236 55 R HA -0.054 4.285 4.340 -0.002 0.000 0.208 55 R C 1.875 178.063 176.300 -0.187 0.000 1.036 55 R CA 1.512 57.545 56.100 -0.111 0.000 1.001 55 R CB -0.028 30.226 30.300 -0.076 0.000 0.896 55 R HN 0.479 nan 8.270 nan 0.000 0.464 56 T N -3.977 110.389 114.554 -0.313 0.000 2.958 56 T HA 0.342 4.691 4.350 -0.002 0.000 0.256 56 T C 0.692 175.185 174.700 -0.345 0.000 0.983 56 T CA -0.107 61.793 62.100 -0.333 0.000 0.924 56 T CB 0.444 69.034 68.868 -0.463 0.000 1.136 56 T HN 0.081 nan 8.240 nan 0.000 0.506 57 A N 0.631 123.158 122.820 -0.488 0.000 2.445 57 A HA 0.700 5.019 4.320 -0.002 0.000 0.242 57 A C 0.701 178.148 177.584 -0.227 0.000 1.075 57 A CA 0.259 51.982 52.037 -0.523 0.000 0.777 57 A CB -0.325 18.108 19.000 -0.945 0.000 1.013 57 A HN 1.108 nan 8.150 nan 0.000 0.493 58 G N -0.440 108.285 108.800 -0.125 0.000 2.616 58 G HA2 0.505 4.463 3.960 -0.002 0.000 0.294 58 G HA3 0.505 4.463 3.960 -0.002 0.000 0.294 58 G C -1.301 173.663 174.900 0.106 0.000 1.489 58 G CA -0.440 44.661 45.100 0.001 0.000 0.836 58 G HN 1.166 nan 8.290 nan 0.000 0.527 59 H N 1.688 120.775 119.070 0.029 0.000 2.596 59 H HA 0.399 4.954 4.556 -0.002 0.000 0.240 59 H C -2.724 172.635 175.328 0.052 0.000 1.406 59 H CA -1.597 54.484 56.048 0.054 0.000 1.504 59 H CB 1.741 31.564 29.762 0.102 0.000 1.688 59 H HN 0.294 nan 8.280 nan 0.000 0.546 60 P HA 0.045 nan 4.420 nan 0.000 0.268 60 P C -0.723 176.604 177.300 0.047 0.000 1.204 60 P CA 0.165 63.310 63.100 0.075 0.000 0.768 60 P CB 0.937 32.681 31.700 0.073 0.000 0.842 61 L N 2.592 123.804 121.223 -0.020 0.000 2.376 61 L HA 0.374 4.713 4.340 -0.002 0.000 0.275 61 L C 0.845 177.725 176.870 0.016 0.000 0.987 61 L CA -0.757 54.067 54.840 -0.027 0.000 0.828 61 L CB 1.842 43.834 42.059 -0.113 0.000 1.249 61 L HN 0.352 nan 8.230 nan 0.000 0.409 62 T N -1.466 113.130 114.554 0.070 0.000 2.856 62 T HA 0.106 4.455 4.350 -0.002 0.000 0.306 62 T C 1.216 175.962 174.700 0.076 0.000 1.062 62 T CA -0.336 61.818 62.100 0.091 0.000 1.083 62 T CB 1.287 70.246 68.868 0.152 0.000 0.984 62 T HN 0.666 nan 8.240 nan 0.000 0.542 63 R N 0.048 120.590 120.500 0.070 0.000 2.113 63 R HA -0.180 4.159 4.340 -0.002 0.000 0.244 63 R C 2.122 178.459 176.300 0.062 0.000 1.142 63 R CA 2.254 58.381 56.100 0.044 0.000 0.953 63 R CB -0.506 29.820 30.300 0.044 0.000 0.860 63 R HN 0.896 nan 8.270 nan 0.000 0.438 64 W N 0.511 121.796 121.300 -0.025 0.000 2.333 64 W HA -0.208 4.451 4.660 -0.002 0.000 0.316 64 W C 2.180 178.688 176.519 -0.017 0.000 1.215 64 W CA 2.338 59.670 57.345 -0.021 0.000 1.278 64 W CB -0.544 28.907 29.460 -0.015 0.000 1.154 64 W HN 0.214 nan 8.180 nan 0.000 0.486 65 A N 0.123 123.009 122.820 0.111 0.000 1.902 65 A HA -0.218 4.100 4.320 -0.002 0.000 0.217 65 A C 1.958 179.414 177.584 -0.213 0.000 1.181 65 A CA 1.857 53.834 52.037 -0.099 0.000 0.623 65 A CB -1.300 17.778 19.000 0.130 0.000 0.818 65 A HN 0.449 nan 8.150 nan 0.000 0.443 66 L N -0.279 120.869 121.223 -0.127 0.000 2.042 66 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 66 L C 2.453 179.212 176.870 -0.185 0.000 1.076 66 L CA 2.448 57.210 54.840 -0.129 0.000 0.749 66 L CB -0.543 41.456 42.059 -0.100 0.000 0.893 66 L HN 0.520 nan 8.230 nan 0.000 0.432 67 Q N -1.608 118.046 119.800 -0.243 0.000 2.212 67 Q HA -0.012 4.327 4.340 -0.002 0.000 0.199 67 Q C 1.706 177.496 176.000 -0.349 0.000 0.950 67 Q CA 0.855 56.502 55.803 -0.260 0.000 0.863 67 Q CB 0.227 28.831 28.738 -0.223 0.000 0.944 67 Q HN 0.378 nan 8.270 nan 0.000 0.465 68 R N -1.435 118.708 120.500 -0.594 0.000 2.435 68 R HA 0.143 4.481 4.340 -0.002 0.000 0.221 68 R C 0.539 176.471 176.300 -0.613 0.000 0.885 68 R CA 0.749 56.433 56.100 -0.694 0.000 1.018 68 R CB 0.667 30.262 30.300 -1.175 0.000 1.259 68 R HN 0.081 nan 8.270 nan 0.000 0.597 69 Q N 1.726 121.163 119.800 -0.605 0.000 3.316 69 Q HA 0.320 4.658 4.340 -0.002 0.000 0.295 69 Q C -2.585 173.315 176.000 -0.166 0.000 0.805 69 Q CA -1.511 54.100 55.803 -0.321 0.000 0.914 69 Q CB 0.951 29.527 28.738 -0.269 0.000 1.514 69 Q HN 0.020 nan 8.270 nan 0.000 0.387 70 P HA 0.466 nan 4.420 nan 0.000 0.274 70 P C -2.499 174.783 177.300 -0.031 0.000 1.256 70 P CA -1.151 61.904 63.100 -0.076 0.000 0.795 70 P CB 0.227 31.882 31.700 -0.075 0.000 1.038 71 P HA 0.045 nan 4.420 nan 0.000 0.269 71 P C 0.241 177.531 177.300 -0.018 0.000 1.215 71 P CA 0.061 63.184 63.100 0.037 0.000 0.780 71 P CB 0.079 31.835 31.700 0.094 0.000 0.898 72 S N 2.463 118.168 115.700 0.009 0.000 2.589 72 S HA 0.159 4.628 4.470 -0.002 0.000 0.265 72 S C -1.649 172.943 174.600 -0.013 0.000 1.342 72 S CA -0.706 57.491 58.200 -0.004 0.000 1.005 72 S CB -0.130 63.078 63.200 0.013 0.000 0.909 72 S HN 0.245 nan 8.310 nan 0.000 0.555 73 P HA -0.113 nan 4.420 nan 0.000 0.216 73 P C 1.411 178.722 177.300 0.017 0.000 1.153 73 P CA 1.298 64.392 63.100 -0.010 0.000 0.858 73 P CB 0.031 31.728 31.700 -0.005 0.000 0.789 74 K N 0.037 120.451 120.400 0.023 0.000 2.057 74 K HA -0.155 4.163 4.320 -0.002 0.000 0.206 74 K C 2.181 178.813 176.600 0.053 0.000 1.050 74 K CA 1.569 57.878 56.287 0.037 0.000 0.935 74 K CB -0.704 31.815 32.500 0.030 0.000 0.715 74 K HN 0.086 nan 8.250 nan 0.000 0.439 75 Q N -0.089 119.743 119.800 0.054 0.000 2.084 75 Q HA -0.103 4.236 4.340 -0.002 0.000 0.202 75 Q C 2.063 178.132 176.000 0.116 0.000 0.978 75 Q CA 1.590 57.440 55.803 0.079 0.000 0.844 75 Q CB -0.117 28.670 28.738 0.082 0.000 0.898 75 Q HN 0.311 nan 8.270 nan 0.000 0.426 76 L N 0.393 121.671 121.223 0.092 0.000 2.141 76 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 76 L C 2.120 179.134 176.870 0.239 0.000 1.094 76 L CA 1.075 56.011 54.840 0.161 0.000 0.763 76 L CB -0.341 41.708 42.059 -0.017 0.000 0.908 76 L HN 0.269 nan 8.230 nan 0.000 0.437 77 E N 0.165 120.454 120.200 0.149 0.000 2.047 77 E HA -0.220 4.129 4.350 -0.002 0.000 0.191 77 E C 2.073 178.760 176.600 0.146 0.000 0.987 77 E CA 1.178 57.666 56.400 0.146 0.000 0.799 77 E CB 0.005 29.758 29.700 0.089 0.000 0.752 77 E HN 0.514 nan 8.360 nan 0.000 0.449 78 E N 0.683 120.949 120.200 0.110 0.000 2.106 78 E HA -0.214 4.135 4.350 -0.002 0.000 0.192 78 E C 2.075 178.725 176.600 0.083 0.000 0.984 78 E CA 0.847 57.295 56.400 0.080 0.000 0.806 78 E CB 0.004 29.743 29.700 0.065 0.000 0.750 78 E HN 0.244 nan 8.360 nan 0.000 0.458 79 E N 0.341 120.622 120.200 0.135 0.000 2.051 79 E HA -0.219 4.129 4.350 -0.002 0.000 0.192 79 E C 1.847 178.465 176.600 0.031 0.000 0.991 79 E CA 0.951 57.442 56.400 0.152 0.000 0.799 79 E CB -0.138 29.742 29.700 0.300 0.000 0.748 79 E HN 0.177 nan 8.360 nan 0.000 0.449 80 F N 1.185 121.026 119.950 -0.181 0.000 2.126 80 F HA -0.161 4.364 4.527 -0.002 0.000 0.299 80 F C 1.912 177.577 175.800 -0.225 0.000 1.096 80 F CA 1.349 59.101 58.000 -0.413 0.000 1.255 80 F CB -0.203 38.568 39.000 -0.382 0.000 0.997 80 F HN 0.029 nan 8.300 nan 0.000 0.479 81 L N -0.050 121.114 121.223 -0.099 0.000 2.191 81 L HA -0.239 4.100 4.340 -0.002 0.000 0.212 81 L C 2.243 178.955 176.870 -0.263 0.000 1.103 81 L CA 1.420 56.161 54.840 -0.164 0.000 0.769 81 L CB -0.563 41.480 42.059 -0.026 0.000 0.908 81 L HN 0.105 nan 8.230 nan 0.000 0.438 82 K N 0.001 120.260 120.400 -0.235 0.000 2.366 82 K HA 0.068 4.386 4.320 -0.002 0.000 0.198 82 K C 0.543 176.779 176.600 -0.607 0.000 1.044 82 K CA 0.282 56.384 56.287 -0.308 0.000 0.973 82 K CB 0.085 32.515 32.500 -0.117 0.000 0.767 82 K HN 0.252 nan 8.250 nan 0.000 0.475 83 I N 3.579 123.828 120.570 -0.535 0.000 2.505 83 I HA 0.048 4.217 4.170 -0.002 0.000 0.287 83 I C -2.174 173.614 176.117 -0.548 0.000 1.104 83 I CA -2.127 58.845 61.300 -0.547 0.000 1.387 83 I CB 0.143 37.904 38.000 -0.399 0.000 1.404 83 I HN -0.161 nan 8.210 nan 0.000 0.528 84 P HA 0.042 nan 4.420 nan 0.000 0.269 84 P C 0.691 177.796 177.300 -0.325 0.000 1.215 84 P CA -0.284 62.597 63.100 -0.365 0.000 0.780 84 P CB 0.758 32.290 31.700 -0.281 0.000 0.898 85 S N 1.433 116.941 115.700 -0.321 0.000 2.383 85 S HA -0.181 4.288 4.470 -0.002 0.000 0.227 85 S C 1.155 175.468 174.600 -0.478 0.000 1.026 85 S CA 1.091 58.990 58.200 -0.502 0.000 0.981 85 S CB -1.137 61.713 63.200 -0.583 0.000 0.818 85 S HN 0.561 nan 8.310 nan 0.000 0.472 86 N N -0.197 118.351 118.700 -0.253 0.000 2.714 86 N HA -0.155 4.584 4.740 -0.002 0.000 0.250 86 N C -1.078 174.385 175.510 -0.079 0.000 1.117 86 N CA 0.430 53.399 53.050 -0.134 0.000 0.719 86 N CB -2.377 36.047 38.487 -0.105 0.000 1.081 86 N HN 0.427 nan 8.380 nan 0.000 0.557 87 F N -0.105 119.835 119.950 -0.017 0.000 2.563 87 F HA 0.146 4.672 4.527 -0.002 0.000 0.363 87 F C 1.366 177.166 175.800 0.001 0.000 1.123 87 F CA -0.364 57.633 58.000 -0.005 0.000 1.307 87 F CB 0.301 39.297 39.000 -0.008 0.000 1.115 87 F HN 0.000 nan 8.300 nan 0.000 0.592 88 V N 0.858 120.923 119.914 0.250 0.000 2.539 88 V HA 0.676 4.795 4.120 -0.002 0.000 0.292 88 V C 0.010 176.158 176.094 0.090 0.000 1.045 88 V CA -0.928 61.448 62.300 0.126 0.000 0.945 88 V CB 1.002 32.877 31.823 0.087 0.000 0.993 88 V HN 0.794 nan 8.190 nan 0.000 0.464 89 S N 3.099 118.836 115.700 0.061 0.000 2.610 89 S HA 0.492 4.961 4.470 -0.002 0.000 0.273 89 S C -1.683 172.937 174.600 0.033 0.000 1.274 89 S CA -1.103 57.121 58.200 0.039 0.000 1.023 89 S CB 1.058 64.278 63.200 0.033 0.000 0.962 89 S HN 0.662 nan 8.310 nan 0.000 0.523 90 P HA -0.083 nan 4.420 nan 0.000 0.218 90 P C 1.349 178.679 177.300 0.049 0.000 1.146 90 P CA 1.016 64.156 63.100 0.066 0.000 0.813 90 P CB -0.121 31.621 31.700 0.070 0.000 0.778 91 E N -0.754 119.465 120.200 0.032 0.000 2.204 91 E HA -0.137 4.211 4.350 -0.002 0.000 0.194 91 E C 1.298 177.908 176.600 0.017 0.000 0.989 91 E CA 1.240 57.654 56.400 0.024 0.000 0.824 91 E CB -1.273 28.438 29.700 0.019 0.000 0.756 91 E HN 0.525 nan 8.360 nan 0.000 0.477 92 D N -0.385 120.024 120.400 0.016 0.000 2.349 92 D HA 0.096 4.735 4.640 -0.002 0.000 0.224 92 D C 0.256 176.554 176.300 -0.002 0.000 1.029 92 D CA 0.350 54.358 54.000 0.012 0.000 0.879 92 D CB 0.124 40.937 40.800 0.021 0.000 0.906 92 D HN 0.271 nan 8.370 nan 0.000 0.528 93 L N 0.868 122.077 121.223 -0.023 0.000 2.333 93 L HA 0.261 4.600 4.340 -0.002 0.000 0.280 93 L C -0.380 176.468 176.870 -0.037 0.000 1.004 93 L CA -0.665 54.134 54.840 -0.067 0.000 0.820 93 L CB 2.202 44.134 42.059 -0.212 0.000 1.247 93 L HN -0.324 nan 8.230 nan 0.000 0.416 94 D N 4.867 125.256 120.400 -0.018 0.000 2.736 94 D HA 0.371 5.010 4.640 -0.002 0.000 0.293 94 D C -0.618 175.687 176.300 0.008 0.000 1.241 94 D CA -0.032 53.972 54.000 0.006 0.000 0.965 94 D CB 0.147 40.954 40.800 0.012 0.000 0.992 94 D HN 0.269 nan 8.370 nan 0.000 0.510 95 I N 2.534 123.109 120.570 0.009 0.000 2.537 95 I HA 0.297 4.465 4.170 -0.002 0.000 0.276 95 I C -2.221 173.921 176.117 0.042 0.000 1.063 95 I CA -2.121 59.178 61.300 -0.001 0.000 1.144 95 I CB 1.653 39.590 38.000 -0.105 0.000 1.252 95 I HN -0.028 nan 8.210 nan 0.000 0.480 96 P HA 0.091 nan 4.420 nan 0.000 0.264 96 P C 0.992 178.262 177.300 -0.050 0.000 1.193 96 P CA 0.650 63.743 63.100 -0.011 0.000 0.763 96 P CB 0.661 32.356 31.700 -0.007 0.000 0.810 97 G N 2.887 111.619 108.800 -0.114 0.000 2.148 97 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.254 97 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.254 97 G C 0.846 175.628 174.900 -0.198 0.000 0.981 97 G CA 0.826 45.840 45.100 -0.142 0.000 0.670 97 G HN 0.830 nan 8.290 nan 0.000 0.528 98 H N -1.428 117.467 119.070 -0.291 0.000 2.456 98 H HA 0.394 4.949 4.556 -0.002 0.000 0.296 98 H C 2.576 177.730 175.328 -0.291 0.000 1.079 98 H CA 1.741 57.447 56.048 -0.570 0.000 1.322 98 H CB -0.550 28.500 29.762 -1.186 0.000 1.388 98 H HN 0.671 nan 8.280 nan 0.000 0.538 99 A N 1.063 123.457 122.820 -0.711 0.000 1.978 99 A HA -0.223 4.096 4.320 -0.002 0.000 0.220 99 A C 2.566 180.060 177.584 -0.150 0.000 1.170 99 A CA 1.872 53.668 52.037 -0.402 0.000 0.636 99 A CB -1.058 17.702 19.000 -0.400 0.000 0.810 99 A HN 0.712 nan 8.150 nan 0.000 0.448 100 S N -0.700 114.926 115.700 -0.123 0.000 2.507 100 S HA -0.043 4.426 4.470 -0.002 0.000 0.235 100 S C 1.275 175.878 174.600 0.004 0.000 0.988 100 S CA 1.296 59.465 58.200 -0.052 0.000 0.944 100 S CB -0.202 62.973 63.200 -0.043 0.000 0.762 100 S HN 0.630 nan 8.310 nan 0.000 0.526 101 K N 0.771 121.209 120.400 0.063 0.000 2.387 101 K HA 0.258 4.577 4.320 -0.002 0.000 0.203 101 K C -0.905 175.807 176.600 0.187 0.000 1.030 101 K CA -0.144 56.236 56.287 0.155 0.000 1.099 101 K CB 0.449 33.134 32.500 0.309 0.000 0.863 101 K HN 0.327 nan 8.250 nan 0.000 0.529 102 D N 0.804 121.285 120.400 0.134 0.000 2.217 102 D HA 0.108 4.747 4.640 -0.002 0.000 0.243 102 D C 0.491 176.777 176.300 -0.024 0.000 1.054 102 D CA -0.245 53.824 54.000 0.115 0.000 0.838 102 D CB 1.943 42.843 40.800 0.167 0.000 1.162 102 D HN -0.066 nan 8.370 nan 0.000 0.472 103 R N 1.853 122.294 120.500 -0.099 0.000 2.092 103 R HA -0.078 4.261 4.340 -0.002 0.000 0.231 103 R C -0.245 175.706 176.300 -0.582 0.000 1.119 103 R CA 1.173 57.047 56.100 -0.377 0.000 0.970 103 R CB 0.215 30.220 30.300 -0.492 0.000 0.864 103 R HN 0.398 nan 8.270 nan 0.000 0.440 104 Y N -1.446 118.865 120.300 0.018 0.000 2.391 104 Y HA 0.309 4.858 4.550 -0.002 0.000 0.341 104 Y C 0.931 176.827 175.900 -0.006 0.000 0.965 104 Y CA -0.369 57.731 58.100 -0.000 0.000 1.067 104 Y CB 1.835 40.290 38.460 -0.008 0.000 1.199 104 Y HN -0.120 nan 8.280 nan 0.000 0.450 105 K N -0.183 120.285 120.400 0.115 0.000 2.147 105 K HA -0.115 4.204 4.320 -0.002 0.000 0.205 105 K C 1.440 178.058 176.600 0.031 0.000 1.049 105 K CA 2.221 58.539 56.287 0.052 0.000 0.936 105 K CB -1.069 31.441 32.500 0.018 0.000 0.722 105 K HN 0.823 nan 8.250 nan 0.000 0.446 106 T N -2.458 112.084 114.554 -0.020 0.000 3.069 106 T HA 0.397 4.745 4.350 -0.002 0.000 0.252 106 T C 0.466 175.002 174.700 -0.273 0.000 1.053 106 T CA -0.288 61.720 62.100 -0.153 0.000 0.964 106 T CB -0.437 68.285 68.868 -0.244 0.000 1.005 106 T HN 0.307 nan 8.240 nan 0.000 0.532 107 I N 2.351 122.863 120.570 -0.097 0.000 2.371 107 I HA 0.463 4.632 4.170 -0.002 0.000 0.282 107 I C -0.723 175.450 176.117 0.094 0.000 1.031 107 I CA -0.776 60.500 61.300 -0.041 0.000 1.180 107 I CB 1.142 39.167 38.000 0.042 0.000 1.336 107 I HN 0.106 nan 8.210 nan 0.000 0.467 108 L N 7.798 129.086 121.223 0.108 0.000 2.354 108 L HA 0.623 4.961 4.340 -0.002 0.000 0.264 108 L C -2.489 174.454 176.870 0.123 0.000 1.008 108 L CA -1.995 52.921 54.840 0.126 0.000 0.819 108 L CB 2.675 44.782 42.059 0.079 0.000 1.339 108 L HN 0.285 nan 8.230 nan 0.000 0.420 109 P HA 0.135 nan 4.420 nan 0.000 0.282 109 P C -1.237 176.097 177.300 0.057 0.000 1.262 109 P CA -0.511 62.621 63.100 0.055 0.000 0.773 109 P CB 0.529 32.220 31.700 -0.014 0.000 0.879 110 N N 5.655 124.390 118.700 0.059 0.000 2.412 110 N HA -0.010 4.729 4.740 -0.002 0.000 0.258 110 N C -1.162 174.375 175.510 0.045 0.000 1.236 110 N CA -0.833 52.250 53.050 0.055 0.000 0.882 110 N CB -0.326 38.192 38.487 0.052 0.000 1.066 110 N HN 0.363 nan 8.380 nan 0.000 0.465 111 P HA -0.173 nan 4.420 nan 0.000 0.218 111 P C 0.558 177.889 177.300 0.051 0.000 1.148 111 P CA 1.325 64.450 63.100 0.042 0.000 0.822 111 P CB 0.340 32.061 31.700 0.034 0.000 0.784 112 Q N 0.230 120.060 119.800 0.050 0.000 2.226 112 Q HA -0.063 4.275 4.340 -0.002 0.000 0.204 112 Q C 1.759 177.808 176.000 0.082 0.000 0.975 112 Q CA 1.847 57.683 55.803 0.055 0.000 0.866 112 Q CB -0.612 28.152 28.738 0.044 0.000 0.915 112 Q HN 0.397 nan 8.270 nan 0.000 0.440 113 S N -1.486 114.272 115.700 0.096 0.000 2.819 113 S HA 0.227 4.696 4.470 -0.002 0.000 0.249 113 S C 0.257 174.936 174.600 0.131 0.000 1.030 113 S CA -0.765 57.533 58.200 0.164 0.000 1.052 113 S CB 0.301 63.583 63.200 0.137 0.000 1.017 113 S HN 0.181 nan 8.310 nan 0.000 0.576 114 R N 1.682 122.215 120.500 0.055 0.000 2.537 114 R HA 0.324 4.663 4.340 -0.002 0.000 0.280 114 R C -0.763 175.461 176.300 -0.127 0.000 1.058 114 R CA -0.169 55.901 56.100 -0.051 0.000 1.057 114 R CB 0.426 30.718 30.300 -0.012 0.000 0.973 114 R HN 0.174 nan 8.270 nan 0.000 0.438 115 V N 5.700 125.402 119.914 -0.354 0.000 2.439 115 V HA 0.062 4.180 4.120 -0.002 0.000 0.271 115 V C 0.077 176.063 176.094 -0.180 0.000 1.040 115 V CA -0.404 61.635 62.300 -0.435 0.000 1.002 115 V CB 0.490 31.951 31.823 -0.603 0.000 1.000 115 V HN 0.797 nan 8.190 nan 0.000 0.477 116 C N 6.745 126.022 119.300 -0.039 0.000 2.307 116 C HA 0.502 4.961 4.460 -0.002 0.000 0.340 116 C C 0.398 175.394 174.990 0.010 0.000 1.275 116 C CA -0.979 58.040 59.018 0.002 0.000 1.811 116 C CB 0.068 27.839 27.740 0.052 0.000 2.372 116 C HN 0.714 nan 8.230 nan 0.000 0.531 117 L N 3.382 124.609 121.223 0.006 0.000 2.278 117 L HA 0.317 4.655 4.340 -0.002 0.000 0.287 117 L C 1.473 178.372 176.870 0.048 0.000 1.072 117 L CA 0.184 55.039 54.840 0.024 0.000 0.819 117 L CB 0.665 42.738 42.059 0.023 0.000 1.176 117 L HN 1.040 nan 8.230 nan 0.000 0.435 118 G N 2.514 111.348 108.800 0.057 0.000 2.712 118 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.212 118 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.212 118 G C 0.915 175.849 174.900 0.056 0.000 1.142 118 G CA -0.267 44.867 45.100 0.057 0.000 0.789 118 G HN 0.670 nan 8.290 nan 0.000 0.535 119 R N -1.035 119.502 120.500 0.061 0.000 3.651 119 R HA -0.224 4.115 4.340 -0.002 0.000 0.292 119 R C 1.613 177.933 176.300 0.034 0.000 1.161 119 R CA 0.777 56.907 56.100 0.051 0.000 0.787 119 R CB -2.509 27.818 30.300 0.046 0.000 1.249 119 R HN 0.556 nan 8.270 nan 0.000 0.476 120 A N 0.279 123.124 122.820 0.043 0.000 2.024 120 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 120 A C 1.852 179.412 177.584 -0.039 0.000 1.164 120 A CA 1.558 53.612 52.037 0.029 0.000 0.643 120 A CB -0.021 19.018 19.000 0.065 0.000 0.806 120 A HN 0.380 nan 8.150 nan 0.000 0.451 121 Q N -0.645 119.083 119.800 -0.119 0.000 2.282 121 Q HA 0.207 4.546 4.340 -0.002 0.000 0.206 121 Q C 0.398 176.284 176.000 -0.190 0.000 0.878 121 Q CA 0.593 56.191 55.803 -0.342 0.000 0.944 121 Q CB 0.543 28.820 28.738 -0.768 0.000 1.100 121 Q HN 0.715 nan 8.270 nan 0.000 0.509 122 S N -2.965 112.693 115.700 -0.070 0.000 2.671 122 S HA 0.620 5.089 4.470 -0.002 0.000 0.277 122 S C -0.088 174.513 174.600 0.002 0.000 1.165 122 S CA -0.150 58.030 58.200 -0.033 0.000 0.822 122 S CB 1.028 64.222 63.200 -0.010 0.000 1.150 122 S HN -0.075 nan 8.310 nan 0.000 0.479 123 Q N -0.312 119.494 119.800 0.009 0.000 2.198 123 Q HA 0.432 4.771 4.340 -0.002 0.000 0.209 123 Q C 0.288 176.304 176.000 0.026 0.000 0.848 123 Q CA 0.017 55.830 55.803 0.017 0.000 0.974 123 Q CB -0.301 28.445 28.738 0.013 0.000 1.115 123 Q HN 0.762 nan 8.270 nan 0.000 0.494 124 E N 0.284 120.505 120.200 0.035 0.000 2.437 124 E HA 0.370 4.719 4.350 -0.002 0.000 0.263 124 E C 0.404 177.032 176.600 0.047 0.000 1.030 124 E CA 0.412 56.839 56.400 0.045 0.000 0.934 124 E CB 1.152 30.889 29.700 0.061 0.000 0.943 124 E HN 0.772 nan 8.360 nan 0.000 0.444 125 D N 0.589 121.018 120.400 0.047 0.000 2.889 125 D HA 0.469 5.108 4.640 -0.002 0.000 0.243 125 D C 0.491 176.821 176.300 0.050 0.000 1.270 125 D CA 0.423 54.448 54.000 0.042 0.000 0.838 125 D CB -0.003 40.817 40.800 0.033 0.000 1.040 125 D HN 0.662 nan 8.370 nan 0.000 0.480 126 G N -0.078 108.759 108.800 0.063 0.000 2.341 126 G HA2 0.425 4.384 3.960 -0.002 0.000 0.299 126 G HA3 0.425 4.384 3.960 -0.002 0.000 0.299 126 G C -0.849 174.105 174.900 0.089 0.000 1.274 126 G CA 0.218 45.364 45.100 0.077 0.000 0.853 126 G HN 0.218 nan 8.290 nan 0.000 0.493 127 D N -1.747 118.722 120.400 0.114 0.000 2.563 127 D HA 0.203 4.842 4.640 -0.002 0.000 0.237 127 D C -0.410 175.961 176.300 0.118 0.000 1.282 127 D CA -0.403 53.657 54.000 0.100 0.000 0.816 127 D CB 0.024 40.872 40.800 0.081 0.000 1.066 127 D HN 0.268 nan 8.370 nan 0.000 0.501 128 Y N 1.121 121.436 120.300 0.024 0.000 2.320 128 Y HA 0.558 5.107 4.550 -0.002 0.000 0.334 128 Y C -0.796 175.110 175.900 0.009 0.000 1.055 128 Y CA -0.911 57.199 58.100 0.018 0.000 1.143 128 Y CB 0.764 39.250 38.460 0.043 0.000 1.193 128 Y HN 0.042 nan 8.280 nan 0.000 0.477 129 I N 5.897 126.015 120.570 -0.753 0.000 2.802 129 I HA 0.281 4.450 4.170 -0.002 0.000 0.298 129 I C -1.233 174.329 176.117 -0.925 0.000 1.176 129 I CA -0.939 59.950 61.300 -0.686 0.000 1.025 129 I CB 1.712 39.525 38.000 -0.312 0.000 1.243 129 I HN 0.622 nan 8.210 nan 0.000 0.424 130 N N 6.106 124.452 118.700 -0.590 0.000 2.605 130 N HA 0.509 5.248 4.740 -0.002 0.000 0.258 130 N C -1.218 174.172 175.510 -0.201 0.000 1.156 130 N CA 0.232 53.094 53.050 -0.314 0.000 1.008 130 N CB 0.234 38.694 38.487 -0.044 0.000 1.354 130 N HN 0.670 nan 8.380 nan 0.000 0.509 131 A N 2.885 125.564 122.820 -0.235 0.000 2.589 131 A HA 0.599 4.918 4.320 -0.002 0.000 0.296 131 A C -1.269 176.182 177.584 -0.221 0.000 1.062 131 A CA -0.895 51.021 52.037 -0.201 0.000 0.686 131 A CB 1.046 19.893 19.000 -0.254 0.000 1.282 131 A HN 0.582 nan 8.150 nan 0.000 0.404 132 N N -0.192 118.400 118.700 -0.179 0.000 2.229 132 N HA 0.599 5.337 4.740 -0.002 0.000 0.298 132 N C -1.552 173.863 175.510 -0.158 0.000 1.114 132 N CA -0.463 52.488 53.050 -0.165 0.000 0.776 132 N CB 1.088 39.557 38.487 -0.030 0.000 1.501 132 N HN 0.555 nan 8.380 nan 0.000 0.474 133 Y N 1.090 121.393 120.300 0.005 0.000 2.511 133 Y HA 0.211 4.760 4.550 -0.002 0.000 0.332 133 Y C 0.271 176.200 175.900 0.049 0.000 1.177 133 Y CA 0.030 58.142 58.100 0.020 0.000 1.422 133 Y CB 0.375 38.837 38.460 0.003 0.000 1.271 133 Y HN 0.214 nan 8.280 nan 0.000 0.550 134 I N 3.841 124.567 120.570 0.260 0.000 2.436 134 I HA 0.352 4.521 4.170 -0.002 0.000 0.289 134 I C 0.038 176.300 176.117 0.241 0.000 1.010 134 I CA -1.268 60.168 61.300 0.227 0.000 1.098 134 I CB 1.660 39.806 38.000 0.244 0.000 1.266 134 I HN 0.575 nan 8.210 nan 0.000 0.434 135 R N 2.599 123.197 120.500 0.164 0.000 2.643 135 R HA 0.455 4.794 4.340 -0.002 0.000 0.270 135 R C 0.739 177.159 176.300 0.200 0.000 1.061 135 R CA -0.004 56.170 56.100 0.123 0.000 1.107 135 R CB 0.855 31.190 30.300 0.058 0.000 0.999 135 R HN 0.875 nan 8.270 nan 0.000 0.460 136 G N 0.888 109.783 108.800 0.159 0.000 2.782 136 G HA2 0.058 4.017 3.960 -0.002 0.000 0.201 136 G HA3 0.058 4.017 3.960 -0.002 0.000 0.201 136 G C -1.177 173.816 174.900 0.156 0.000 1.374 136 G CA -0.514 44.734 45.100 0.247 0.000 1.039 136 G HN 0.580 nan 8.290 nan 0.000 0.576 137 Y N 0.550 120.887 120.300 0.060 0.000 2.810 137 Y HA 0.159 4.707 4.550 -0.002 0.000 0.332 137 Y C 1.007 176.910 175.900 0.006 0.000 1.243 137 Y CA 1.209 59.321 58.100 0.019 0.000 1.537 137 Y CB 0.320 38.782 38.460 0.003 0.000 1.265 137 Y HN 0.725 nan 8.280 nan 0.000 0.572 138 D N 3.654 123.601 120.400 -0.755 0.000 3.041 138 D HA -0.191 4.448 4.640 -0.002 0.000 0.220 138 D C 0.931 177.077 176.300 -0.257 0.000 1.157 138 D CA 1.993 55.620 54.000 -0.621 0.000 0.876 138 D CB -1.428 38.914 40.800 -0.763 0.000 1.107 138 D HN 1.385 nan 8.370 nan 0.000 0.422 139 G N 0.112 108.821 108.800 -0.153 0.000 2.155 139 G HA2 -0.410 3.548 3.960 -0.002 0.000 0.257 139 G HA3 -0.410 3.548 3.960 -0.002 0.000 0.257 139 G C 0.332 175.201 174.900 -0.052 0.000 0.983 139 G CA 0.714 45.768 45.100 -0.076 0.000 0.676 139 G HN 0.706 nan 8.290 nan 0.000 0.528 140 K N 1.076 121.447 120.400 -0.048 0.000 2.472 140 K HA 0.207 4.525 4.320 -0.002 0.000 0.280 140 K C 0.528 177.111 176.600 -0.028 0.000 1.028 140 K CA 0.126 56.392 56.287 -0.034 0.000 1.045 140 K CB 0.189 32.680 32.500 -0.016 0.000 0.902 140 K HN 0.493 nan 8.250 nan 0.000 0.478 141 E N 3.615 123.787 120.200 -0.046 0.000 2.354 141 E HA 0.013 4.361 4.350 -0.002 0.000 0.269 141 E C -0.493 176.065 176.600 -0.071 0.000 1.036 141 E CA -0.039 56.328 56.400 -0.056 0.000 0.876 141 E CB 0.664 30.313 29.700 -0.085 0.000 1.009 141 E HN 0.483 nan 8.360 nan 0.000 0.416 142 K N 0.548 120.921 120.400 -0.045 0.000 3.071 142 K HA -0.205 4.114 4.320 -0.002 0.000 0.265 142 K C 0.634 177.202 176.600 -0.054 0.000 1.060 142 K CA 0.028 56.301 56.287 -0.023 0.000 0.767 142 K CB -1.816 30.591 32.500 -0.155 0.000 1.241 142 K HN 0.293 nan 8.250 nan 0.000 0.486 143 V N -0.802 119.045 119.914 -0.111 0.000 2.453 143 V HA -0.146 3.973 4.120 -0.002 0.000 0.247 143 V C 0.925 176.656 176.094 -0.606 0.000 1.048 143 V CA 1.462 63.533 62.300 -0.382 0.000 1.049 143 V CB -0.411 31.118 31.823 -0.489 0.000 0.672 143 V HN 0.302 nan 8.190 nan 0.000 0.457 144 Y N -2.157 118.185 120.300 0.071 0.000 2.605 144 Y HA 0.698 5.247 4.550 -0.002 0.000 0.343 144 Y C -0.339 175.605 175.900 0.074 0.000 1.036 144 Y CA -1.200 56.941 58.100 0.068 0.000 1.065 144 Y CB 1.688 40.193 38.460 0.075 0.000 1.288 144 Y HN -0.186 nan 8.280 nan 0.000 0.481 145 I N 1.868 122.553 120.570 0.192 0.000 2.418 145 I HA 0.622 4.790 4.170 -0.002 0.000 0.287 145 I C -0.626 175.531 176.117 0.067 0.000 1.008 145 I CA -0.844 60.492 61.300 0.061 0.000 1.104 145 I CB 1.559 39.515 38.000 -0.074 0.000 1.264 145 I HN 0.739 nan 8.210 nan 0.000 0.438 146 A N 4.524 127.367 122.820 0.040 0.000 2.290 146 A HA 0.798 5.117 4.320 -0.002 0.000 0.310 146 A C -0.244 177.339 177.584 -0.002 0.000 1.202 146 A CA -0.276 51.778 52.037 0.029 0.000 0.837 146 A CB 1.279 20.293 19.000 0.023 0.000 1.139 146 A HN 0.637 nan 8.150 nan 0.000 0.509 147 T N 0.748 115.317 114.554 0.026 0.000 2.821 147 T HA 0.458 4.807 4.350 -0.002 0.000 0.306 147 T C -0.652 174.070 174.700 0.036 0.000 1.313 147 T CA -0.559 61.544 62.100 0.004 0.000 1.012 147 T CB 1.182 70.036 68.868 -0.024 0.000 1.298 147 T HN 0.935 nan 8.240 nan 0.000 0.502 148 Q N 1.522 121.324 119.800 0.004 0.000 2.417 148 Q HA 0.521 4.860 4.340 -0.002 0.000 0.241 148 Q C 0.599 176.529 176.000 -0.118 0.000 1.008 148 Q CA -0.582 55.225 55.803 0.007 0.000 0.901 148 Q CB 0.193 28.947 28.738 0.025 0.000 1.259 148 Q HN 0.774 nan 8.270 nan 0.000 0.489 149 G N 2.244 110.981 108.800 -0.105 0.000 2.380 149 G HA2 0.268 4.227 3.960 -0.002 0.000 0.242 149 G HA3 0.268 4.227 3.960 -0.002 0.000 0.242 149 G C -2.298 172.361 174.900 -0.401 0.000 1.298 149 G CA -0.963 43.914 45.100 -0.371 0.000 0.878 149 G HN 0.547 nan 8.290 nan 0.000 0.542 150 P HA 0.048 nan 4.420 nan 0.000 0.267 150 P C 0.129 177.289 177.300 -0.233 0.000 1.200 150 P CA 0.322 63.141 63.100 -0.467 0.000 0.772 150 P CB 0.574 31.837 31.700 -0.729 0.000 0.855 151 M N 4.116 123.632 119.600 -0.141 0.000 2.368 151 M HA 0.270 4.749 4.480 -0.002 0.000 0.311 151 M C -1.343 174.933 176.300 -0.041 0.000 1.168 151 M CA -2.000 53.253 55.300 -0.078 0.000 1.044 151 M CB 0.582 33.145 32.600 -0.061 0.000 1.506 151 M HN 0.176 nan 8.290 nan 0.000 0.475 152 P HA -0.187 nan 4.420 nan 0.000 0.216 152 P C 0.528 177.852 177.300 0.039 0.000 1.150 152 P CA 1.397 64.510 63.100 0.022 0.000 0.843 152 P CB -0.243 31.468 31.700 0.018 0.000 0.787 153 N N -1.375 117.339 118.700 0.025 0.000 2.461 153 N HA -0.036 4.703 4.740 -0.002 0.000 0.188 153 N C 0.758 176.297 175.510 0.050 0.000 1.134 153 N CA 1.296 54.371 53.050 0.041 0.000 0.878 153 N CB -0.971 37.533 38.487 0.029 0.000 0.972 153 N HN 0.212 nan 8.380 nan 0.000 0.456 154 T N -4.062 110.509 114.554 0.027 0.000 3.084 154 T HA 0.256 4.605 4.350 -0.002 0.000 0.270 154 T C 1.490 176.201 174.700 0.018 0.000 1.008 154 T CA -0.244 61.871 62.100 0.026 0.000 0.900 154 T CB -0.204 68.660 68.868 -0.006 0.000 1.084 154 T HN -0.136 nan 8.240 nan 0.000 0.538 155 V N 2.035 121.971 119.914 0.037 0.000 2.287 155 V HA -0.194 3.925 4.120 -0.002 0.000 0.248 155 V C 2.921 179.141 176.094 0.210 0.000 1.053 155 V CA 2.426 64.756 62.300 0.051 0.000 1.027 155 V CB -0.970 30.957 31.823 0.173 0.000 0.646 155 V HN 0.563 nan 8.190 nan 0.000 0.447 156 S N -0.359 115.515 115.700 0.289 0.000 2.368 156 S HA -0.203 4.266 4.470 -0.002 0.000 0.225 156 S C 1.740 176.520 174.600 0.300 0.000 1.030 156 S CA 1.467 59.895 58.200 0.380 0.000 0.999 156 S CB -0.433 62.950 63.200 0.305 0.000 0.844 156 S HN 0.624 nan 8.310 nan 0.000 0.459 157 D N 0.838 121.344 120.400 0.176 0.000 2.123 157 D HA -0.098 4.541 4.640 -0.002 0.000 0.196 157 D C 1.573 177.896 176.300 0.038 0.000 0.992 157 D CA 0.835 54.897 54.000 0.103 0.000 0.833 157 D CB -0.420 40.412 40.800 0.053 0.000 0.954 157 D HN 0.387 nan 8.370 nan 0.000 0.455 158 F N -0.057 119.781 119.950 -0.187 0.000 2.095 158 F HA -0.194 4.332 4.527 -0.002 0.000 0.298 158 F C 2.079 177.664 175.800 -0.358 0.000 1.104 158 F CA 1.588 59.350 58.000 -0.397 0.000 1.232 158 F CB -0.474 38.102 39.000 -0.707 0.000 0.987 158 F HN -0.014 nan 8.300 nan 0.000 0.475 159 W N 0.673 121.995 121.300 0.037 0.000 2.402 159 W HA -0.090 4.569 4.660 -0.002 0.000 0.286 159 W C 2.544 178.865 176.519 -0.330 0.000 1.221 159 W CA 1.068 58.331 57.345 -0.136 0.000 1.257 159 W CB -0.477 28.988 29.460 0.009 0.000 1.120 159 W HN 0.074 nan 8.180 nan 0.000 0.551 160 E N 0.488 120.781 120.200 0.155 0.000 2.077 160 E HA -0.295 4.054 4.350 -0.002 0.000 0.193 160 E C 2.154 178.776 176.600 0.037 0.000 0.989 160 E CA 1.614 58.136 56.400 0.202 0.000 0.800 160 E CB -0.313 29.550 29.700 0.272 0.000 0.746 160 E HN 0.257 nan 8.360 nan 0.000 0.452 161 M N 0.038 119.575 119.600 -0.106 0.000 2.086 161 M HA -0.173 4.306 4.480 -0.002 0.000 0.261 161 M C 2.121 178.290 176.300 -0.219 0.000 1.067 161 M CA 1.278 56.463 55.300 -0.192 0.000 1.116 161 M CB 0.045 32.441 32.600 -0.339 0.000 1.348 161 M HN 0.043 nan 8.290 nan 0.000 0.407 162 V N -0.026 119.692 119.914 -0.327 0.000 2.332 162 V HA -0.338 3.780 4.120 -0.002 0.000 0.248 162 V C 2.098 178.148 176.094 -0.074 0.000 1.055 162 V CA 2.264 64.431 62.300 -0.221 0.000 1.038 162 V CB -1.013 30.736 31.823 -0.124 0.000 0.651 162 V HN 0.756 nan 8.190 nan 0.000 0.450 163 W N 0.553 121.698 121.300 -0.258 0.000 2.379 163 W HA -0.229 4.430 4.660 -0.002 0.000 0.307 163 W C 2.551 179.019 176.519 -0.084 0.000 1.200 163 W CA 2.136 59.359 57.345 -0.203 0.000 1.297 163 W CB -0.289 28.958 29.460 -0.356 0.000 1.140 163 W HN 0.347 nan 8.180 nan 0.000 0.507 164 Q N 0.188 120.058 119.800 0.116 0.000 2.124 164 Q HA -0.207 4.131 4.340 -0.002 0.000 0.202 164 Q C 1.490 177.464 176.000 -0.043 0.000 0.977 164 Q CA 1.677 57.520 55.803 0.067 0.000 0.850 164 Q CB -0.219 28.573 28.738 0.090 0.000 0.901 164 Q HN 0.114 nan 8.270 nan 0.000 0.429 165 E N 0.390 120.551 120.200 -0.065 0.000 2.479 165 E HA -0.013 4.336 4.350 -0.002 0.000 0.193 165 E C -0.587 175.952 176.600 -0.102 0.000 1.049 165 E CA 0.195 56.566 56.400 -0.049 0.000 0.870 165 E CB 0.351 30.041 29.700 -0.016 0.000 0.944 165 E HN 0.416 nan 8.360 nan 0.000 0.492 166 E N 0.117 120.205 120.200 -0.186 0.000 2.389 166 E HA -0.165 4.183 4.350 -0.002 0.000 0.243 166 E C -0.531 175.985 176.600 -0.140 0.000 1.154 166 E CA 0.101 56.368 56.400 -0.222 0.000 0.723 166 E CB -1.637 27.946 29.700 -0.195 0.000 1.261 166 E HN -0.030 nan 8.360 nan 0.000 0.390 167 V N 1.461 121.307 119.914 -0.114 0.000 2.572 167 V HA 0.058 4.177 4.120 -0.002 0.000 0.291 167 V C 1.411 177.487 176.094 -0.030 0.000 1.039 167 V CA 1.163 63.423 62.300 -0.067 0.000 1.055 167 V CB 1.555 33.330 31.823 -0.080 0.000 0.969 167 V HN 0.492 nan 8.190 nan 0.000 0.482 168 S N 3.862 119.554 115.700 -0.013 0.000 2.666 168 S HA 0.369 4.838 4.470 -0.002 0.000 0.239 168 S C -0.346 174.278 174.600 0.040 0.000 1.031 168 S CA -0.220 57.990 58.200 0.016 0.000 1.015 168 S CB 0.313 63.510 63.200 -0.005 0.000 0.981 168 S HN 0.447 nan 8.310 nan 0.000 0.547 169 L N 1.394 122.635 121.223 0.031 0.000 2.470 169 L HA 0.695 5.034 4.340 -0.002 0.000 0.268 169 L C -1.821 175.065 176.870 0.027 0.000 0.964 169 L CA -0.793 54.063 54.840 0.027 0.000 0.839 169 L CB 1.797 43.860 42.059 0.007 0.000 1.276 169 L HN 0.248 nan 8.230 nan 0.000 0.403 170 I N 5.293 125.874 120.570 0.019 0.000 2.465 170 I HA 0.541 4.710 4.170 -0.002 0.000 0.291 170 I C -0.899 175.074 176.117 -0.241 0.000 1.014 170 I CA -0.925 60.371 61.300 -0.007 0.000 1.093 170 I CB 2.137 40.261 38.000 0.207 0.000 1.267 170 I HN 0.231 nan 8.210 nan 0.000 0.431 171 V N 6.810 126.552 119.914 -0.287 0.000 2.378 171 V HA 0.415 4.533 4.120 -0.002 0.000 0.288 171 V C -0.156 175.595 176.094 -0.571 0.000 1.016 171 V CA -0.504 61.507 62.300 -0.482 0.000 0.840 171 V CB 1.593 33.030 31.823 -0.643 0.000 0.994 171 V HN 0.716 nan 8.190 nan 0.000 0.431 172 M N 6.867 126.098 119.600 -0.615 0.000 2.149 172 M HA 0.631 5.110 4.480 -0.002 0.000 0.342 172 M C -1.734 174.363 176.300 -0.337 0.000 1.068 172 M CA -0.414 54.473 55.300 -0.689 0.000 0.991 172 M CB 1.088 33.402 32.600 -0.476 0.000 1.596 172 M HN 0.526 nan 8.290 nan 0.000 0.439 173 L N 4.643 125.681 121.223 -0.310 0.000 2.305 173 L HA 0.728 5.066 4.340 -0.002 0.000 0.284 173 L C -0.157 176.694 176.870 -0.032 0.000 1.013 173 L CA -0.400 54.388 54.840 -0.087 0.000 0.819 173 L CB 1.815 43.701 42.059 -0.289 0.000 1.227 173 L HN 0.784 nan 8.230 nan 0.000 0.417 174 T N 1.402 116.027 114.554 0.119 0.000 2.739 174 T HA 0.287 4.636 4.350 -0.002 0.000 0.303 174 T C -1.874 172.910 174.700 0.140 0.000 1.389 174 T CA -0.477 61.679 62.100 0.093 0.000 1.001 174 T CB 2.204 71.129 68.868 0.094 0.000 1.436 174 T HN 0.632 nan 8.240 nan 0.000 0.500 175 Q N 1.206 121.066 119.800 0.099 0.000 2.365 175 Q HA 0.625 4.964 4.340 -0.002 0.000 0.269 175 Q C 1.412 177.455 176.000 0.071 0.000 1.061 175 Q CA -0.191 55.666 55.803 0.090 0.000 0.816 175 Q CB 1.562 30.351 28.738 0.084 0.000 1.325 175 Q HN 0.816 nan 8.270 nan 0.000 0.446 176 L N 2.741 123.998 121.223 0.056 0.000 2.064 176 L HA -0.307 4.031 4.340 -0.002 0.000 0.216 176 L C 2.477 179.383 176.870 0.060 0.000 1.077 176 L CA 3.394 58.267 54.840 0.056 0.000 0.766 176 L CB -2.519 39.562 42.059 0.037 0.000 0.890 176 L HN 0.875 nan 8.230 nan 0.000 0.435 177 R N -0.087 120.444 120.500 0.052 0.000 2.316 177 R HA 0.127 4.466 4.340 -0.002 0.000 0.202 177 R C 1.450 177.782 176.300 0.054 0.000 1.029 177 R CA 0.737 56.866 56.100 0.048 0.000 1.018 177 R CB -0.971 29.354 30.300 0.042 0.000 0.888 177 R HN 0.872 nan 8.270 nan 0.000 0.471 184 V N 0.217 120.150 119.914 0.033 0.000 2.834 184 V HA 0.807 4.926 4.120 -0.002 0.000 0.313 184 V C 0.184 176.214 176.094 -0.107 0.000 1.060 184 V CA -0.410 61.898 62.300 0.014 0.000 0.989 184 V CB 1.454 33.287 31.823 0.017 0.000 1.041 184 V HN 0.915 nan 8.190 nan 0.000 0.459 185 H N 3.522 122.394 119.070 -0.329 0.000 3.118 185 H HA 0.315 4.870 4.556 -0.002 0.000 0.266 185 H C 0.239 175.151 175.328 -0.693 0.000 1.465 185 H CA 0.452 55.976 56.048 -0.873 0.000 1.460 185 H CB -0.137 29.199 29.762 -0.709 0.000 1.661 185 H HN 0.851 nan 8.280 nan 0.000 0.516 186 Y N 0.082 120.099 120.300 -0.471 0.000 2.466 186 Y HA 0.162 4.711 4.550 -0.002 0.000 0.272 186 Y C -0.280 175.702 175.900 0.137 0.000 1.169 186 Y CA -1.392 56.632 58.100 -0.128 0.000 1.285 186 Y CB -0.610 37.696 38.460 -0.256 0.000 1.078 186 Y HN 0.367 nan 8.280 nan 0.000 0.523 187 W N 1.113 122.330 121.300 -0.138 0.000 2.647 187 W HA 0.836 5.495 4.660 -0.001 0.000 0.353 187 W C -3.039 173.575 176.519 0.158 0.000 1.080 187 W CA -3.110 54.271 57.345 0.060 0.000 1.208 187 W CB 0.556 29.911 29.460 -0.176 0.000 1.396 187 W HN -0.308 nan 8.180 nan 0.000 0.573 188 P HA 0.205 nan 4.420 nan 0.000 0.280 188 P C 0.301 177.715 177.300 0.190 0.000 1.272 188 P CA -0.146 63.077 63.100 0.205 0.000 0.819 188 P CB 2.090 33.912 31.700 0.203 0.000 1.122 189 T N -1.112 113.500 114.554 0.098 0.000 2.812 189 T HA -0.080 4.269 4.350 -0.002 0.000 0.264 189 T C 1.466 176.228 174.700 0.103 0.000 1.042 189 T CA 1.686 63.847 62.100 0.102 0.000 1.140 189 T CB 0.042 68.933 68.868 0.039 0.000 0.870 189 T HN 0.523 nan 8.240 nan 0.000 0.445 190 E N -0.173 120.073 120.200 0.077 0.000 2.905 190 E HA 0.264 4.613 4.350 -0.002 0.000 0.197 190 E C -0.120 176.517 176.600 0.063 0.000 1.016 190 E CA 0.021 56.459 56.400 0.064 0.000 1.307 190 E CB 0.589 30.311 29.700 0.038 0.000 1.255 190 E HN 0.554 nan 8.360 nan 0.000 0.527 191 E N -0.945 119.280 120.200 0.043 0.000 2.354 191 E HA 0.538 4.887 4.350 -0.002 0.000 0.283 191 E C -1.100 175.493 176.600 -0.011 0.000 0.938 191 E CA 0.503 56.919 56.400 0.028 0.000 0.777 191 E CB 1.826 31.533 29.700 0.011 0.000 1.222 191 E HN 0.309 nan 8.360 nan 0.000 0.423 192 E N 1.407 121.585 120.200 -0.037 0.000 2.430 192 E HA 0.547 4.896 4.350 -0.002 0.000 0.279 192 E C -1.315 175.112 176.600 -0.290 0.000 1.003 192 E CA -0.648 55.629 56.400 -0.205 0.000 0.801 192 E CB 2.093 31.586 29.700 -0.345 0.000 1.313 192 E HN 0.357 nan 8.360 nan 0.000 0.459 193 T N 1.365 115.684 114.554 -0.391 0.000 2.794 193 T HA 0.615 4.964 4.350 -0.002 0.000 0.280 193 T C -1.290 173.143 174.700 -0.446 0.000 0.987 193 T CA -0.019 61.917 62.100 -0.273 0.000 0.993 193 T CB -0.018 68.761 68.868 -0.148 0.000 0.939 193 T HN 0.404 nan 8.240 nan 0.000 0.449 194 Y N 1.886 122.234 120.300 0.081 0.000 2.376 194 Y HA 0.508 5.057 4.550 -0.002 0.000 0.326 194 Y C 1.151 177.170 175.900 0.198 0.000 0.970 194 Y CA -0.397 57.812 58.100 0.182 0.000 1.248 194 Y CB 1.198 39.844 38.460 0.310 0.000 1.117 194 Y HN 1.004 nan 8.280 nan 0.000 0.476 195 G N 4.037 112.961 108.800 0.208 0.000 2.622 195 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.307 195 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.307 195 G C -1.405 173.460 174.900 -0.057 0.000 1.226 195 G CA 0.196 45.345 45.100 0.082 0.000 0.997 195 G HN 0.543 nan 8.290 nan 0.000 0.551 196 P HA 0.265 nan 4.420 nan 0.000 0.249 196 P C -0.011 177.030 177.300 -0.431 0.000 1.229 196 P CA 0.480 63.352 63.100 -0.379 0.000 0.788 196 P CB 0.001 31.429 31.700 -0.454 0.000 1.072 197 F N 0.613 120.594 119.950 0.051 0.000 2.421 197 F HA 0.448 4.973 4.527 -0.002 0.000 0.337 197 F C 1.022 176.814 175.800 -0.013 0.000 1.105 197 F CA -0.982 57.019 58.000 0.002 0.000 1.049 197 F CB 1.126 40.131 39.000 0.008 0.000 1.139 197 F HN -0.232 nan 8.300 nan 0.000 0.479 198 Q N 3.982 123.863 119.800 0.136 0.000 2.314 198 Q HA 0.498 4.837 4.340 -0.002 0.000 0.259 198 Q C -1.324 174.707 176.000 0.053 0.000 0.951 198 Q CA -0.456 55.382 55.803 0.058 0.000 0.909 198 Q CB 0.860 29.607 28.738 0.016 0.000 1.236 198 Q HN 0.543 nan 8.270 nan 0.000 0.444 199 I N 4.313 124.902 120.570 0.031 0.000 2.404 199 I HA 0.507 4.675 4.170 -0.002 0.000 0.293 199 I C -0.171 175.970 176.117 0.040 0.000 0.992 199 I CA -0.584 60.702 61.300 -0.023 0.000 1.149 199 I CB 1.538 39.456 38.000 -0.138 0.000 1.315 199 I HN 0.707 nan 8.210 nan 0.000 0.446 200 R N 4.870 125.395 120.500 0.041 0.000 2.750 200 R HA 0.600 4.939 4.340 -0.002 0.000 0.281 200 R C -0.799 175.545 176.300 0.074 0.000 0.972 200 R CA -0.921 55.214 56.100 0.059 0.000 0.912 200 R CB 3.306 33.635 30.300 0.049 0.000 1.187 200 R HN 0.570 nan 8.270 nan 0.000 0.464 201 I N 2.057 122.678 120.570 0.086 0.000 2.304 201 I HA 0.019 4.188 4.170 -0.002 0.000 0.291 201 I C 0.714 176.871 176.117 0.068 0.000 1.018 201 I CA 0.108 61.461 61.300 0.087 0.000 1.260 201 I CB 1.470 39.539 38.000 0.114 0.000 1.390 201 I HN 0.535 nan 8.210 nan 0.000 0.475 202 Q N 4.136 123.973 119.800 0.062 0.000 2.250 202 Q HA 0.161 4.499 4.340 -0.002 0.000 0.200 202 Q C 0.176 176.206 176.000 0.050 0.000 0.941 202 Q CA 0.482 56.317 55.803 0.053 0.000 0.872 202 Q CB 0.123 28.893 28.738 0.052 0.000 0.965 202 Q HN 0.823 nan 8.270 nan 0.000 0.480 203 D N -1.525 118.906 120.400 0.052 0.000 2.663 203 D HA 0.337 4.976 4.640 -0.002 0.000 0.233 203 D C -1.618 174.712 176.300 0.050 0.000 1.240 203 D CA -0.412 53.618 54.000 0.049 0.000 0.774 203 D CB 1.861 42.688 40.800 0.046 0.000 1.443 203 D HN 0.096 nan 8.370 nan 0.000 0.441 204 M N 3.196 122.825 119.600 0.049 0.000 2.267 204 M HA 0.315 4.794 4.480 -0.002 0.000 0.289 204 M C -1.994 174.334 176.300 0.047 0.000 1.043 204 M CA -0.521 54.808 55.300 0.049 0.000 0.928 204 M CB 1.781 34.416 32.600 0.059 0.000 1.613 204 M HN 0.435 nan 8.290 nan 0.000 0.450 205 K N 3.149 123.578 120.400 0.050 0.000 2.502 205 K HA 0.385 4.704 4.320 -0.002 0.000 0.254 205 K C -1.294 175.328 176.600 0.036 0.000 0.947 205 K CA -0.115 56.197 56.287 0.043 0.000 0.834 205 K CB 1.614 34.145 32.500 0.051 0.000 1.112 205 K HN 0.605 nan 8.250 nan 0.000 0.427 206 E N 2.855 123.063 120.200 0.012 0.000 2.105 206 E HA 0.111 4.460 4.350 -0.002 0.000 0.285 206 E C -0.190 176.369 176.600 -0.068 0.000 1.055 206 E CA -0.523 55.867 56.400 -0.016 0.000 0.843 206 E CB 0.696 30.390 29.700 -0.011 0.000 1.067 206 E HN 0.650 nan 8.360 nan 0.000 0.398 207 C N 4.417 123.626 119.300 -0.152 0.000 2.335 207 C HA 0.552 5.011 4.460 -0.002 0.000 0.363 207 C C -0.968 173.845 174.990 -0.295 0.000 1.198 207 C CA -2.113 56.736 59.018 -0.280 0.000 2.279 207 C CB 0.792 28.200 27.740 -0.552 0.000 2.334 207 C HN 0.596 nan 8.230 nan 0.000 0.559 208 P HA -0.132 nan 4.420 nan 0.000 0.218 208 P C 0.655 177.826 177.300 -0.216 0.000 1.152 208 P CA 1.927 64.916 63.100 -0.186 0.000 0.857 208 P CB 0.116 31.733 31.700 -0.140 0.000 0.787 209 E N -3.958 116.043 120.200 -0.331 0.000 2.572 209 E HA 0.150 4.499 4.350 -0.002 0.000 0.220 209 E C -0.255 176.227 176.600 -0.196 0.000 0.945 209 E CA -0.211 56.039 56.400 -0.250 0.000 1.070 209 E CB 0.468 30.137 29.700 -0.052 0.000 1.090 209 E HN 0.378 nan 8.360 nan 0.000 0.506 210 Y N -3.392 116.878 120.300 -0.050 0.000 2.677 210 Y HA 0.596 5.145 4.550 -0.002 0.000 0.334 210 Y C -0.855 175.045 175.900 0.000 0.000 1.196 210 Y CA -1.532 56.559 58.100 -0.014 0.000 1.059 210 Y CB 0.823 39.361 38.460 0.130 0.000 1.315 210 Y HN -0.361 nan 8.280 nan 0.000 0.455 211 T N 2.081 116.774 114.554 0.230 0.000 2.797 211 T HA 0.608 4.956 4.350 -0.002 0.000 0.279 211 T C -1.043 173.761 174.700 0.174 0.000 0.991 211 T CA -0.682 61.504 62.100 0.143 0.000 0.979 211 T CB 1.424 70.338 68.868 0.076 0.000 0.943 211 T HN 0.582 nan 8.240 nan 0.000 0.444 212 V N 4.715 124.726 119.914 0.162 0.000 2.370 212 V HA 0.483 4.602 4.120 -0.002 0.000 0.283 212 V C 0.214 176.350 176.094 0.070 0.000 1.023 212 V CA -0.803 61.570 62.300 0.121 0.000 0.857 212 V CB 1.153 33.064 31.823 0.147 0.000 0.985 212 V HN 0.704 nan 8.190 nan 0.000 0.443 213 R N 3.473 124.002 120.500 0.050 0.000 2.445 213 R HA 0.506 4.845 4.340 -0.002 0.000 0.308 213 R C -0.810 175.522 176.300 0.054 0.000 0.961 213 R CA -0.766 55.346 56.100 0.020 0.000 0.862 213 R CB 1.725 31.965 30.300 -0.100 0.000 1.144 213 R HN 0.572 nan 8.270 nan 0.000 0.447 214 Q N 3.736 123.569 119.800 0.056 0.000 2.331 214 Q HA 0.362 4.701 4.340 -0.002 0.000 0.257 214 Q C -0.547 175.496 176.000 0.072 0.000 0.957 214 Q CA -0.175 55.668 55.803 0.068 0.000 0.923 214 Q CB 1.603 30.377 28.738 0.060 0.000 1.212 214 Q HN 0.466 nan 8.270 nan 0.000 0.443 215 L N 1.244 122.522 121.223 0.092 0.000 2.303 215 L HA 0.663 5.002 4.340 -0.002 0.000 0.266 215 L C 0.423 177.348 176.870 0.091 0.000 1.011 215 L CA -0.912 53.984 54.840 0.094 0.000 0.818 215 L CB 2.015 44.151 42.059 0.128 0.000 1.326 215 L HN 0.546 nan 8.230 nan 0.000 0.435 216 T N -0.968 113.631 114.554 0.076 0.000 2.893 216 T HA 0.696 5.045 4.350 -0.002 0.000 0.291 216 T C -0.761 173.982 174.700 0.073 0.000 1.028 216 T CA -0.610 61.543 62.100 0.087 0.000 0.995 216 T CB 2.258 71.178 68.868 0.087 0.000 1.051 216 T HN 0.546 nan 8.240 nan 0.000 0.470 217 I N 1.479 122.131 120.570 0.137 0.000 2.466 217 I HA 0.543 4.712 4.170 -0.002 0.000 0.289 217 I C -1.044 175.274 176.117 0.336 0.000 1.026 217 I CA -0.776 60.623 61.300 0.165 0.000 1.078 217 I CB 1.949 40.042 38.000 0.155 0.000 1.249 217 I HN 0.878 nan 8.210 nan 0.000 0.429 218 Q N 6.216 126.165 119.800 0.248 0.000 2.340 218 Q HA 0.360 4.698 4.340 -0.002 0.000 0.268 218 Q C -2.204 173.860 176.000 0.107 0.000 1.031 218 Q CA -0.722 55.214 55.803 0.221 0.000 0.804 218 Q CB 2.213 31.024 28.738 0.122 0.000 1.286 218 Q HN 0.684 nan 8.270 nan 0.000 0.448 219 Y N 4.979 125.144 120.300 -0.224 0.000 2.338 219 Y HA 0.247 4.796 4.550 -0.002 0.000 0.333 219 Y C -0.101 175.695 175.900 -0.174 0.000 0.968 219 Y CA -0.165 57.687 58.100 -0.413 0.000 1.123 219 Y CB 0.912 38.754 38.460 -1.029 0.000 1.165 219 Y HN 0.917 nan 8.280 nan 0.000 0.452 220 Q N 1.987 121.333 119.800 -0.757 0.000 1.918 220 Q HA -0.326 4.012 4.340 -0.002 0.000 0.390 220 Q C 1.390 177.288 176.000 -0.169 0.000 0.761 220 Q CA 2.040 57.552 55.803 -0.486 0.000 0.885 220 Q CB -0.979 27.439 28.738 -0.534 0.000 3.219 220 Q HN 0.914 nan 8.270 nan 0.000 0.778 221 E N 1.987 122.149 120.200 -0.062 0.000 2.371 221 E HA -0.012 4.337 4.350 -0.002 0.000 0.194 221 E C 0.372 177.032 176.600 0.101 0.000 1.012 221 E CA 0.899 57.312 56.400 0.020 0.000 0.860 221 E CB 0.079 29.797 29.700 0.030 0.000 0.811 221 E HN 0.516 nan 8.360 nan 0.000 0.502 222 E N 0.917 121.235 120.200 0.198 0.000 2.156 222 E HA 0.296 4.645 4.350 -0.002 0.000 0.279 222 E C -0.924 175.919 176.600 0.405 0.000 0.965 222 E CA -0.609 55.986 56.400 0.325 0.000 0.789 222 E CB 0.972 30.967 29.700 0.492 0.000 1.098 222 E HN -0.019 nan 8.360 nan 0.000 0.397 223 R N 4.028 124.696 120.500 0.279 0.000 2.534 223 R HA 0.426 4.765 4.340 -0.002 0.000 0.301 223 R C -0.844 175.578 176.300 0.203 0.000 0.961 223 R CA -0.596 55.660 56.100 0.261 0.000 0.871 223 R CB 1.064 31.458 30.300 0.157 0.000 1.170 223 R HN 0.537 nan 8.270 nan 0.000 0.446 224 R N 1.735 122.364 120.500 0.214 0.000 2.740 224 R HA 0.400 4.739 4.340 -0.002 0.000 0.282 224 R C -0.706 175.655 176.300 0.101 0.000 0.969 224 R CA -0.915 55.248 56.100 0.104 0.000 0.918 224 R CB 2.370 32.678 30.300 0.014 0.000 1.175 224 R HN 0.517 nan 8.270 nan 0.000 0.464 225 S N 0.992 116.732 115.700 0.067 0.000 2.565 225 S HA 0.372 4.841 4.470 -0.002 0.000 0.274 225 S C -0.410 174.238 174.600 0.080 0.000 1.309 225 S CA -0.610 57.633 58.200 0.072 0.000 1.043 225 S CB 1.300 64.533 63.200 0.055 0.000 0.939 225 S HN 0.244 nan 8.310 nan 0.000 0.504 226 V N 3.401 123.380 119.914 0.110 0.000 2.569 226 V HA 0.394 4.512 4.120 -0.002 0.000 0.301 226 V C -0.132 176.046 176.094 0.140 0.000 1.044 226 V CA -0.898 61.486 62.300 0.140 0.000 0.874 226 V CB 1.818 33.781 31.823 0.235 0.000 1.002 226 V HN 0.796 nan 8.190 nan 0.000 0.424 227 K N 3.966 124.431 120.400 0.109 0.000 2.234 227 K HA 0.395 4.713 4.320 -0.002 0.000 0.282 227 K C -0.769 175.901 176.600 0.117 0.000 1.039 227 K CA -0.472 55.872 56.287 0.094 0.000 0.928 227 K CB 0.644 33.174 32.500 0.050 0.000 1.039 227 K HN 0.880 nan 8.250 nan 0.000 0.470 228 H N 5.606 124.673 119.070 -0.005 0.000 2.547 228 H HA 0.348 4.903 4.556 -0.002 0.000 0.342 228 H C -1.203 174.059 175.328 -0.112 0.000 1.048 228 H CA -0.658 55.356 56.048 -0.058 0.000 1.204 228 H CB 0.783 30.472 29.762 -0.121 0.000 1.493 228 H HN 0.562 nan 8.280 nan 0.000 0.511 229 I N 6.652 126.978 120.570 -0.407 0.000 2.389 229 I HA 0.212 4.381 4.170 -0.002 0.000 0.288 229 I C -0.432 175.474 176.117 -0.350 0.000 0.999 229 I CA -0.629 60.508 61.300 -0.272 0.000 1.129 229 I CB 2.229 40.057 38.000 -0.286 0.000 1.288 229 I HN 0.315 nan 8.210 nan 0.000 0.444 230 L N 6.953 128.103 121.223 -0.122 0.000 2.280 230 L HA 0.493 4.831 4.340 -0.002 0.000 0.287 230 L C -1.345 175.595 176.870 0.117 0.000 1.023 230 L CA -0.574 54.232 54.840 -0.057 0.000 0.819 230 L CB 1.121 43.169 42.059 -0.017 0.000 1.212 230 L HN 0.495 nan 8.230 nan 0.000 0.420 231 F N 5.092 125.028 119.950 -0.024 0.000 2.361 231 F HA 0.420 4.945 4.527 -0.002 0.000 0.364 231 F C 0.349 176.213 175.800 0.106 0.000 1.120 231 F CA 0.035 58.088 58.000 0.090 0.000 1.102 231 F CB 1.470 40.522 39.000 0.086 0.000 1.183 231 F HN 0.493 nan 8.300 nan 0.000 0.476 232 S N 4.342 119.936 115.700 -0.176 0.000 2.647 232 S HA 0.687 5.155 4.470 -0.002 0.000 0.284 232 S C 0.650 175.143 174.600 -0.179 0.000 1.134 232 S CA 0.114 58.269 58.200 -0.076 0.000 1.027 232 S CB 1.142 64.319 63.200 -0.038 0.000 1.180 232 S HN 1.787 nan 8.310 nan 0.000 0.521 233 A N -0.392 122.402 122.820 -0.044 0.000 2.860 233 A HA -0.144 4.175 4.320 -0.002 0.000 0.267 233 A C -0.212 177.452 177.584 0.134 0.000 1.421 233 A CA 1.189 53.211 52.037 -0.026 0.000 0.831 233 A CB -2.243 16.666 19.000 -0.152 0.000 1.041 233 A HN 0.818 nan 8.150 nan 0.000 0.623 234 W N 0.757 122.097 121.300 0.066 0.000 2.443 234 W HA 0.560 5.219 4.660 -0.002 0.000 0.303 234 W C -3.100 173.433 176.519 0.023 0.000 0.991 234 W CA -2.776 54.634 57.345 0.109 0.000 1.522 234 W CB 0.918 30.520 29.460 0.237 0.000 1.315 234 W HN 0.160 nan 8.180 nan 0.000 0.419 235 P HA -0.018 nan 4.420 nan 0.000 0.271 235 P C 0.039 177.370 177.300 0.052 0.000 1.216 235 P CA 0.215 63.400 63.100 0.142 0.000 0.776 235 P CB 0.849 32.612 31.700 0.104 0.000 0.881 236 D N 2.403 122.726 120.400 -0.129 0.000 2.525 236 D HA -0.131 4.508 4.640 -0.002 0.000 0.235 236 D C 0.811 176.854 176.300 -0.427 0.000 1.137 236 D CA 0.982 54.726 54.000 -0.427 0.000 0.868 236 D CB 0.034 40.488 40.800 -0.578 0.000 1.180 236 D HN 0.545 nan 8.370 nan 0.000 0.465 237 H N 0.538 119.607 119.070 -0.002 0.000 3.047 237 H HA -0.209 4.345 4.556 -0.002 0.000 0.263 237 H C -0.004 175.351 175.328 0.046 0.000 1.168 237 H CA 1.046 57.104 56.048 0.017 0.000 1.152 237 H CB -1.693 28.074 29.762 0.008 0.000 1.278 237 H HN 0.563 nan 8.280 nan 0.000 0.339 238 Q N -0.027 119.857 119.800 0.140 0.000 2.892 238 Q HA 0.577 4.916 4.340 -0.002 0.000 0.307 238 Q C 0.513 176.631 176.000 0.196 0.000 1.039 238 Q CA -0.332 55.548 55.803 0.128 0.000 0.792 238 Q CB 2.136 30.937 28.738 0.104 0.000 1.504 238 Q HN 0.308 nan 8.270 nan 0.000 0.487 239 T N -2.207 112.311 114.554 -0.059 0.000 2.948 239 T HA 0.618 4.967 4.350 -0.002 0.000 0.285 239 T C -2.555 171.737 174.700 -0.680 0.000 1.019 239 T CA -2.035 59.786 62.100 -0.465 0.000 1.013 239 T CB 1.157 69.386 68.868 -1.066 0.000 1.117 239 T HN 0.162 nan 8.240 nan 0.000 0.533 240 P HA 0.217 nan 4.420 nan 0.000 0.271 240 P C 1.015 178.079 177.300 -0.393 0.000 1.244 240 P CA -0.335 62.317 63.100 -0.746 0.000 0.793 240 P CB 0.222 31.500 31.700 -0.704 0.000 0.984 241 E N -1.124 118.987 120.200 -0.149 0.000 2.110 241 E HA -0.047 4.302 4.350 -0.002 0.000 0.193 241 E C 1.030 177.649 176.600 0.033 0.000 0.988 241 E CA 1.573 57.939 56.400 -0.056 0.000 0.804 241 E CB -0.456 29.230 29.700 -0.024 0.000 0.745 241 E HN 0.780 nan 8.360 nan 0.000 0.458 242 S N -2.494 113.277 115.700 0.119 0.000 2.656 242 S HA 0.738 5.206 4.470 -0.002 0.000 0.273 242 S C 0.803 175.626 174.600 0.371 0.000 1.168 242 S CA -0.378 57.975 58.200 0.256 0.000 0.817 242 S CB 1.407 64.696 63.200 0.149 0.000 1.146 242 S HN 0.203 nan 8.310 nan 0.000 0.475 243 A N 0.579 123.581 122.820 0.304 0.000 2.021 243 A HA 0.417 4.735 4.320 -0.002 0.000 0.216 243 A C 2.033 179.676 177.584 0.097 0.000 1.163 243 A CA 1.286 53.417 52.037 0.156 0.000 0.676 243 A CB -1.590 17.326 19.000 -0.140 0.000 0.818 243 A HN 1.370 nan 8.150 nan 0.000 0.453 244 G N 1.179 110.036 108.800 0.095 0.000 2.599 244 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.219 244 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.219 244 G C -0.219 174.762 174.900 0.134 0.000 1.193 244 G CA 1.540 46.692 45.100 0.087 0.000 0.778 244 G HN 0.489 nan 8.290 nan 0.000 0.589 245 P HA -0.067 nan 4.420 nan 0.000 0.216 245 P C 2.031 179.544 177.300 0.354 0.000 1.150 245 P CA 0.597 63.886 63.100 0.314 0.000 0.837 245 P CB -0.131 31.778 31.700 0.348 0.000 0.786 246 L N -0.843 120.480 121.223 0.167 0.000 2.046 246 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 246 L C 2.166 179.042 176.870 0.010 0.000 1.077 246 L CA 1.816 56.623 54.840 -0.055 0.000 0.747 246 L CB -1.409 40.589 42.059 -0.101 0.000 0.896 246 L HN -0.115 nan 8.230 nan 0.000 0.432 247 L N -1.040 120.207 121.223 0.040 0.000 2.141 247 L HA -0.162 4.177 4.340 -0.002 0.000 0.209 247 L C 2.706 179.629 176.870 0.088 0.000 1.094 247 L CA 1.031 55.890 54.840 0.032 0.000 0.763 247 L CB -0.468 41.624 42.059 0.056 0.000 0.908 247 L HN 0.234 nan 8.230 nan 0.000 0.437 248 R N -0.399 120.194 120.500 0.155 0.000 2.115 248 R HA -0.157 4.181 4.340 -0.002 0.000 0.230 248 R C 2.175 178.618 176.300 0.238 0.000 1.111 248 R CA 0.994 57.228 56.100 0.223 0.000 0.976 248 R CB -0.359 30.110 30.300 0.281 0.000 0.870 248 R HN 0.198 nan 8.270 nan 0.000 0.445 249 L N 0.662 122.001 121.223 0.193 0.000 2.027 249 L HA -0.124 4.215 4.340 -0.002 0.000 0.206 249 L C 2.036 178.932 176.870 0.044 0.000 1.074 249 L CA 1.577 56.408 54.840 -0.016 0.000 0.745 249 L CB -0.399 41.620 42.059 -0.066 0.000 0.898 249 L HN -0.131 nan 8.230 nan 0.000 0.433 250 V N 0.414 120.385 119.914 0.094 0.000 2.332 250 V HA -0.330 3.788 4.120 -0.002 0.000 0.248 250 V C 2.846 178.953 176.094 0.021 0.000 1.055 250 V CA 1.756 64.076 62.300 0.033 0.000 1.038 250 V CB -1.550 30.178 31.823 -0.158 0.000 0.651 250 V HN 0.630 nan 8.190 nan 0.000 0.450 251 A N -0.097 122.746 122.820 0.038 0.000 1.902 251 A HA -0.270 4.049 4.320 -0.002 0.000 0.217 251 A C 2.197 179.811 177.584 0.050 0.000 1.181 251 A CA 2.058 54.128 52.037 0.054 0.000 0.623 251 A CB -0.538 18.514 19.000 0.087 0.000 0.818 251 A HN 0.571 nan 8.150 nan 0.000 0.443 252 E N -0.026 120.196 120.200 0.038 0.000 2.085 252 E HA -0.138 4.211 4.350 -0.002 0.000 0.194 252 E C 1.794 178.384 176.600 -0.016 0.000 0.994 252 E CA 1.638 58.036 56.400 -0.003 0.000 0.801 252 E CB -0.408 29.188 29.700 -0.173 0.000 0.743 252 E HN 0.262 nan 8.360 nan 0.000 0.453 253 V N 1.267 121.181 119.914 -0.000 0.000 2.295 253 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 253 V C 2.282 178.400 176.094 0.039 0.000 1.049 253 V CA 2.125 64.451 62.300 0.044 0.000 1.024 253 V CB -0.554 31.372 31.823 0.171 0.000 0.648 253 V HN 0.300 nan 8.190 nan 0.000 0.447 254 E N 0.463 120.683 120.200 0.033 0.000 2.118 254 E HA -0.196 4.153 4.350 -0.002 0.000 0.195 254 E C 2.281 178.891 176.600 0.016 0.000 0.992 254 E CA 1.695 58.105 56.400 0.017 0.000 0.804 254 E CB -0.276 29.429 29.700 0.008 0.000 0.741 254 E HN 0.833 nan 8.360 nan 0.000 0.458 255 E N 0.389 120.604 120.200 0.024 0.000 2.481 255 E HA 0.048 4.397 4.350 -0.002 0.000 0.195 255 E C 0.664 177.277 176.600 0.023 0.000 1.047 255 E CA -0.049 56.367 56.400 0.026 0.000 0.867 255 E CB -0.390 29.332 29.700 0.037 0.000 0.858 255 E HN 0.005 nan 8.360 nan 0.000 0.513 256 S N 3.415 119.127 115.700 0.019 0.000 2.515 256 S HA 0.260 4.729 4.470 -0.002 0.000 0.285 256 S C -2.137 172.470 174.600 0.012 0.000 1.265 256 S CA -0.733 57.477 58.200 0.016 0.000 1.079 256 S CB 0.414 63.620 63.200 0.011 0.000 0.877 256 S HN 0.411 nan 8.310 nan 0.000 0.493 257 P HA 0.301 nan 4.420 nan 0.000 0.267 257 P C -0.291 177.011 177.300 0.003 0.000 1.205 257 P CA 0.059 63.165 63.100 0.009 0.000 0.765 257 P CB 0.275 31.983 31.700 0.014 0.000 0.828 258 E N 0.445 120.643 120.200 -0.003 0.000 2.151 258 E HA 0.576 4.925 4.350 -0.002 0.000 0.275 258 E C 0.854 177.448 176.600 -0.010 0.000 0.936 258 E CA -0.002 56.391 56.400 -0.011 0.000 0.777 258 E CB 0.633 30.323 29.700 -0.018 0.000 1.108 258 E HN 0.585 nan 8.360 nan 0.000 0.401 259 T N -0.054 114.492 114.554 -0.013 0.000 3.056 259 T HA 0.623 4.972 4.350 -0.002 0.000 0.241 259 T C 1.513 176.202 174.700 -0.018 0.000 1.006 259 T CA 1.002 63.095 62.100 -0.012 0.000 1.115 259 T CB 0.057 68.921 68.868 -0.008 0.000 0.939 259 T HN 1.263 nan 8.240 nan 0.000 0.462 260 A N 1.031 123.835 122.820 -0.027 0.000 2.483 260 A HA 0.633 4.952 4.320 -0.002 0.000 0.238 260 A C 2.010 179.575 177.584 -0.032 0.000 1.070 260 A CA 0.438 52.454 52.037 -0.035 0.000 0.770 260 A CB -0.079 18.892 19.000 -0.049 0.000 1.008 260 A HN 0.863 nan 8.150 nan 0.000 0.497 261 A N 1.220 124.022 122.820 -0.031 0.000 1.930 261 A HA 0.269 4.588 4.320 -0.002 0.000 0.217 261 A C 1.385 178.949 177.584 -0.033 0.000 1.175 261 A CA 2.144 54.165 52.037 -0.028 0.000 0.627 261 A CB -0.940 18.045 19.000 -0.024 0.000 0.815 261 A HN 2.048 nan 8.150 nan 0.000 0.443 262 H N -0.054 118.991 119.070 -0.042 0.000 2.541 262 H HA 0.590 5.145 4.556 -0.002 0.000 0.246 262 H C -2.865 172.428 175.328 -0.058 0.000 1.341 262 H CA -2.016 54.003 56.048 -0.049 0.000 1.469 262 H CB -0.650 29.082 29.762 -0.050 0.000 1.472 262 H HN 0.266 nan 8.280 nan 0.000 0.503 263 P HA 0.210 nan 4.420 nan 0.000 0.264 263 P C 1.107 178.364 177.300 -0.072 0.000 1.183 263 P CA 0.704 63.767 63.100 -0.062 0.000 0.763 263 P CB 1.085 32.748 31.700 -0.061 0.000 0.807 264 G N 3.644 112.401 108.800 -0.072 0.000 2.616 264 G HA2 0.427 4.386 3.960 -0.002 0.000 0.268 264 G HA3 0.427 4.386 3.960 -0.002 0.000 0.268 264 G C -2.508 172.351 174.900 -0.069 0.000 1.213 264 G CA -1.101 43.958 45.100 -0.069 0.000 0.926 264 G HN 0.324 nan 8.290 nan 0.000 0.523 265 P HA 0.210 nan 4.420 nan 0.000 0.272 265 P C -0.223 177.050 177.300 -0.045 0.000 1.223 265 P CA -0.182 62.889 63.100 -0.049 0.000 0.784 265 P CB 0.785 32.511 31.700 0.043 0.000 0.923 266 I N 1.564 122.099 120.570 -0.058 0.000 2.416 266 I HA 0.080 4.249 4.170 -0.002 0.000 0.288 266 I C 0.287 176.467 176.117 0.104 0.000 1.051 266 I CA -0.550 60.769 61.300 0.033 0.000 1.375 266 I CB 0.666 38.723 38.000 0.096 0.000 1.407 266 I HN -0.006 nan 8.210 nan 0.000 0.516 267 V N 7.915 127.861 119.914 0.052 0.000 2.488 267 V HA 0.203 4.322 4.120 -0.002 0.000 0.277 267 V C 0.161 176.292 176.094 0.061 0.000 1.046 267 V CA -0.290 62.043 62.300 0.055 0.000 0.986 267 V CB 1.377 33.207 31.823 0.011 0.000 0.989 267 V HN 0.404 nan 8.190 nan 0.000 0.475 268 V N 5.697 125.649 119.914 0.064 0.000 2.531 268 V HA 0.605 4.723 4.120 -0.002 0.000 0.301 268 V C -0.598 175.501 176.094 0.008 0.000 1.034 268 V CA -0.663 61.604 62.300 -0.056 0.000 0.865 268 V CB 1.728 33.524 31.823 -0.045 0.000 0.995 268 V HN 1.165 nan 8.190 nan 0.000 0.424 269 H N 2.201 121.211 119.070 -0.101 0.000 2.961 269 H HA 0.905 5.460 4.556 -0.002 0.000 0.371 269 H C -0.521 174.740 175.328 -0.112 0.000 1.190 269 H CA -0.645 55.355 56.048 -0.080 0.000 1.138 269 H CB 1.701 31.434 29.762 -0.048 0.000 1.816 269 H HN 0.929 nan 8.280 nan 0.000 0.551 270 C N 0.110 119.453 119.300 0.071 0.000 3.316 270 C HA 0.632 5.091 4.460 -0.002 0.000 0.360 270 C C 1.788 176.828 174.990 0.084 0.000 1.560 270 C CA -0.141 58.883 59.018 0.010 0.000 1.229 270 C CB 1.139 28.773 27.740 -0.177 0.000 1.823 270 C HN 0.972 nan 8.230 nan 0.000 0.440 271 S N 0.270 116.005 115.700 0.058 0.000 2.359 271 S HA -0.141 4.328 4.470 -0.002 0.000 0.223 271 S C 1.828 176.564 174.600 0.227 0.000 1.039 271 S CA 2.698 60.975 58.200 0.130 0.000 1.042 271 S CB -0.677 62.610 63.200 0.144 0.000 0.915 271 S HN 1.481 nan 8.310 nan 0.000 0.439 272 A N -0.838 122.095 122.820 0.188 0.000 2.147 272 A HA 0.506 4.825 4.320 -0.002 0.000 0.211 272 A C 1.703 179.359 177.584 0.120 0.000 1.160 272 A CA 1.008 53.175 52.037 0.216 0.000 0.781 272 A CB -0.769 18.209 19.000 -0.037 0.000 0.842 272 A HN 1.432 nan 8.150 nan 0.000 0.475 273 G N -0.279 108.556 108.800 0.059 0.000 2.160 273 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.251 273 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.251 273 G C 0.687 175.601 174.900 0.024 0.000 1.008 273 G CA 1.007 46.130 45.100 0.037 0.000 0.724 273 G HN 1.336 nan 8.290 nan 0.000 0.514 274 I N -4.836 115.742 120.570 0.013 0.000 4.578 274 I HA 0.476 4.645 4.170 -0.002 0.000 0.312 274 I C 2.022 178.138 176.117 -0.002 0.000 1.224 274 I CA 0.848 62.164 61.300 0.027 0.000 1.318 274 I CB -0.417 37.643 38.000 0.101 0.000 1.388 274 I HN 0.038 nan 8.210 nan 0.000 0.461 275 G N 1.783 110.563 108.800 -0.034 0.000 2.496 275 G HA2 -0.046 3.912 3.960 -0.002 0.000 0.214 275 G HA3 -0.046 3.912 3.960 -0.002 0.000 0.214 275 G C 1.685 176.493 174.900 -0.153 0.000 1.234 275 G CA 0.623 45.697 45.100 -0.043 0.000 0.807 275 G HN 0.216 nan 8.290 nan 0.000 0.543 276 R N -0.287 119.990 120.500 -0.373 0.000 2.092 276 R HA 0.023 4.361 4.340 -0.002 0.000 0.231 276 R C 2.886 178.874 176.300 -0.519 0.000 1.119 276 R CA 1.509 57.129 56.100 -0.801 0.000 0.970 276 R CB -0.623 28.904 30.300 -1.289 0.000 0.864 276 R HN 0.278 nan 8.270 nan 0.000 0.440 277 T N 0.007 114.385 114.554 -0.294 0.000 2.684 277 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 277 T C 1.901 176.572 174.700 -0.049 0.000 1.036 277 T CA 1.633 63.651 62.100 -0.137 0.000 1.148 277 T CB -0.553 68.264 68.868 -0.085 0.000 0.863 277 T HN 0.553 nan 8.240 nan 0.000 0.436 278 G N 0.126 108.901 108.800 -0.042 0.000 2.422 278 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.218 278 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.218 278 G C 1.911 176.831 174.900 0.032 0.000 1.146 278 G CA 1.041 46.139 45.100 -0.003 0.000 0.769 278 G HN 0.545 nan 8.290 nan 0.000 0.547 279 C N -0.200 119.148 119.300 0.081 0.000 2.429 279 C HA 0.009 4.468 4.460 -0.002 0.000 0.277 279 C C 2.415 177.523 174.990 0.196 0.000 1.262 279 C CA 0.713 59.857 59.018 0.209 0.000 1.733 279 C CB -1.183 26.825 27.740 0.447 0.000 2.010 279 C HN 0.481 nan 8.230 nan 0.000 0.483 280 F N 1.692 121.684 119.950 0.070 0.000 2.075 280 F HA -0.080 4.446 4.527 -0.002 0.000 0.297 280 F C 2.102 177.828 175.800 -0.124 0.000 1.113 280 F CA 1.617 59.626 58.000 0.015 0.000 1.218 280 F CB -0.479 38.482 39.000 -0.066 0.000 0.984 280 F HN 0.141 nan 8.300 nan 0.000 0.472 281 I N 0.465 120.893 120.570 -0.237 0.000 2.226 281 I HA -0.301 3.868 4.170 -0.002 0.000 0.245 281 I C 2.718 178.602 176.117 -0.389 0.000 1.100 281 I CA 1.241 62.232 61.300 -0.515 0.000 1.374 281 I CB -1.033 36.642 38.000 -0.542 0.000 1.057 281 I HN 0.265 nan 8.210 nan 0.000 0.413 282 A N 0.394 123.089 122.820 -0.208 0.000 1.940 282 A HA -0.211 4.108 4.320 -0.002 0.000 0.219 282 A C 2.384 179.854 177.584 -0.190 0.000 1.176 282 A CA 2.473 54.430 52.037 -0.133 0.000 0.631 282 A CB -1.097 17.886 19.000 -0.028 0.000 0.814 282 A HN 0.400 nan 8.150 nan 0.000 0.446 283 T N -0.769 113.642 114.554 -0.239 0.000 2.708 283 T HA -0.165 4.183 4.350 -0.002 0.000 0.266 283 T C 2.077 176.544 174.700 -0.387 0.000 1.037 283 T CA 1.655 63.583 62.100 -0.288 0.000 1.146 283 T CB -0.223 68.488 68.868 -0.261 0.000 0.865 283 T HN 0.614 nan 8.240 nan 0.000 0.435 284 R N 0.578 120.777 120.500 -0.503 0.000 2.073 284 R HA 0.016 4.355 4.340 -0.002 0.000 0.234 284 R C 2.396 178.539 176.300 -0.262 0.000 1.134 284 R CA 1.315 57.154 56.100 -0.435 0.000 0.952 284 R CB -0.423 29.593 30.300 -0.473 0.000 0.850 284 R HN 0.378 nan 8.270 nan 0.000 0.433 285 I N 0.205 120.669 120.570 -0.176 0.000 2.226 285 I HA -0.159 4.010 4.170 -0.002 0.000 0.245 285 I C 2.443 178.523 176.117 -0.061 0.000 1.100 285 I CA 1.400 62.679 61.300 -0.036 0.000 1.374 285 I CB -0.601 37.409 38.000 0.017 0.000 1.057 285 I HN 0.447 nan 8.210 nan 0.000 0.413 286 G N 0.076 108.794 108.800 -0.137 0.000 2.440 286 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 286 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 286 G C 1.717 176.501 174.900 -0.193 0.000 1.154 286 G CA 0.989 46.002 45.100 -0.145 0.000 0.767 286 G HN 0.402 nan 8.290 nan 0.000 0.552 287 C N 0.096 119.180 119.300 -0.360 0.000 2.429 287 C HA -0.058 4.401 4.460 -0.002 0.000 0.277 287 C C 2.983 177.800 174.990 -0.288 0.000 1.262 287 C CA 1.118 59.768 59.018 -0.613 0.000 1.733 287 C CB -0.970 26.122 27.740 -1.079 0.000 2.010 287 C HN 0.540 nan 8.230 nan 0.000 0.483 288 Q N 0.060 119.697 119.800 -0.272 0.000 2.084 288 Q HA -0.234 4.105 4.340 -0.002 0.000 0.202 288 Q C 2.362 178.154 176.000 -0.346 0.000 0.978 288 Q CA 1.518 57.114 55.803 -0.345 0.000 0.844 288 Q CB -0.233 28.244 28.738 -0.435 0.000 0.898 288 Q HN 0.724 nan 8.270 nan 0.000 0.426 289 Q N 0.326 120.064 119.800 -0.103 0.000 2.061 289 Q HA -0.163 4.175 4.340 -0.002 0.000 0.204 289 Q C 2.232 178.252 176.000 0.034 0.000 0.984 289 Q CA 1.116 56.971 55.803 0.087 0.000 0.846 289 Q CB -0.152 28.667 28.738 0.135 0.000 0.902 289 Q HN 0.392 nan 8.270 nan 0.000 0.421 290 L N 0.655 121.894 121.223 0.026 0.000 2.046 290 L HA -0.227 4.111 4.340 -0.002 0.000 0.208 290 L C 2.595 179.502 176.870 0.063 0.000 1.077 290 L CA 1.315 56.194 54.840 0.065 0.000 0.747 290 L CB -0.342 41.800 42.059 0.139 0.000 0.896 290 L HN 0.182 nan 8.230 nan 0.000 0.432 291 K N -0.059 120.389 120.400 0.080 0.000 2.057 291 K HA -0.160 4.159 4.320 -0.002 0.000 0.206 291 K C 2.047 178.636 176.600 -0.017 0.000 1.050 291 K CA 1.336 57.646 56.287 0.039 0.000 0.935 291 K CB -0.032 32.501 32.500 0.055 0.000 0.715 291 K HN 0.279 nan 8.250 nan 0.000 0.439 292 A N 0.775 123.562 122.820 -0.055 0.000 1.935 292 A HA 0.001 4.320 4.320 -0.002 0.000 0.214 292 A C 1.753 179.355 177.584 0.029 0.000 1.178 292 A CA 0.898 52.916 52.037 -0.031 0.000 0.640 292 A CB -0.032 18.927 19.000 -0.068 0.000 0.825 292 A HN 0.268 nan 8.150 nan 0.000 0.447 293 R N -2.294 118.233 120.500 0.047 0.000 2.469 293 R HA 0.252 4.590 4.340 -0.002 0.000 0.250 293 R C 1.047 177.370 176.300 0.039 0.000 0.909 293 R CA 0.509 56.642 56.100 0.056 0.000 1.050 293 R CB 0.474 30.825 30.300 0.085 0.000 1.256 293 R HN 0.618 nan 8.270 nan 0.000 0.550 294 G N 2.664 111.483 108.800 0.032 0.000 2.168 294 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.257 294 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.257 294 G C -0.155 174.766 174.900 0.034 0.000 0.997 294 G CA 1.141 46.257 45.100 0.027 0.000 0.708 294 G HN 0.536 nan 8.290 nan 0.000 0.520 295 E N -2.457 117.765 120.200 0.036 0.000 2.430 295 E HA 0.764 5.112 4.350 -0.002 0.000 0.279 295 E C -1.440 175.172 176.600 0.020 0.000 1.003 295 E CA -1.011 55.406 56.400 0.029 0.000 0.801 295 E CB 2.380 32.102 29.700 0.036 0.000 1.313 295 E HN 0.896 nan 8.360 nan 0.000 0.459 296 V N 0.817 120.727 119.914 -0.007 0.000 2.888 296 V HA 0.411 4.530 4.120 -0.002 0.000 0.309 296 V C -1.914 174.153 176.094 -0.045 0.000 1.114 296 V CA -0.555 61.729 62.300 -0.028 0.000 0.940 296 V CB 2.104 33.885 31.823 -0.069 0.000 1.021 296 V HN 0.847 nan 8.190 nan 0.000 0.426 297 D N 5.067 125.451 120.400 -0.028 0.000 2.458 297 D HA 0.380 5.019 4.640 -0.002 0.000 0.258 297 D C 0.921 177.209 176.300 -0.021 0.000 1.134 297 D CA -0.196 53.796 54.000 -0.015 0.000 0.915 297 D CB 0.979 41.789 40.800 0.015 0.000 1.028 297 D HN 0.502 nan 8.370 nan 0.000 0.508 298 I N 2.221 122.744 120.570 -0.080 0.000 2.252 298 I HA -0.195 3.974 4.170 -0.002 0.000 0.245 298 I C 2.159 178.343 176.117 0.111 0.000 1.102 298 I CA 0.409 61.648 61.300 -0.102 0.000 1.385 298 I CB -0.034 37.709 38.000 -0.429 0.000 1.064 298 I HN 0.358 nan 8.210 nan 0.000 0.414 299 L N 1.334 122.685 121.223 0.213 0.000 2.012 299 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 299 L C 2.323 179.302 176.870 0.180 0.000 1.073 299 L CA 2.348 57.384 54.840 0.327 0.000 0.748 299 L CB -1.363 40.894 42.059 0.330 0.000 0.891 299 L HN 0.199 nan 8.230 nan 0.000 0.431 300 G N -0.292 108.567 108.800 0.098 0.000 2.440 300 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 300 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 300 G C 1.665 176.591 174.900 0.044 0.000 1.154 300 G CA 1.190 46.314 45.100 0.040 0.000 0.767 300 G HN 0.495 nan 8.290 nan 0.000 0.552 301 I N 0.297 120.896 120.570 0.049 0.000 2.163 301 I HA -0.189 3.979 4.170 -0.002 0.000 0.243 301 I C 2.799 178.954 176.117 0.064 0.000 1.085 301 I CA 0.694 62.017 61.300 0.039 0.000 1.347 301 I CB -0.238 37.772 38.000 0.016 0.000 1.044 301 I HN 0.043 nan 8.210 nan 0.000 0.408 302 V N -0.040 119.949 119.914 0.124 0.000 2.343 302 V HA -0.318 3.801 4.120 -0.002 0.000 0.247 302 V C 2.564 178.708 176.094 0.084 0.000 1.051 302 V CA 1.776 64.163 62.300 0.145 0.000 1.036 302 V CB -0.604 31.388 31.823 0.281 0.000 0.654 302 V HN 0.576 nan 8.190 nan 0.000 0.451 303 C N -0.506 118.847 119.300 0.088 0.000 2.413 303 C HA -0.166 4.292 4.460 -0.002 0.000 0.276 303 C C 2.894 177.903 174.990 0.032 0.000 1.236 303 C CA 0.753 59.810 59.018 0.065 0.000 1.735 303 C CB -1.023 26.755 27.740 0.063 0.000 2.031 303 C HN 0.563 nan 8.230 nan 0.000 0.474 304 Q N 0.470 120.284 119.800 0.025 0.000 2.124 304 Q HA -0.052 4.287 4.340 -0.002 0.000 0.202 304 Q C 2.226 178.239 176.000 0.020 0.000 0.977 304 Q CA 1.232 57.044 55.803 0.015 0.000 0.850 304 Q CB -0.613 28.130 28.738 0.008 0.000 0.901 304 Q HN 0.687 nan 8.270 nan 0.000 0.429 305 L N 0.184 121.420 121.223 0.023 0.000 2.042 305 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 305 L C 2.591 179.464 176.870 0.004 0.000 1.076 305 L CA 1.227 56.077 54.840 0.017 0.000 0.749 305 L CB -0.358 41.710 42.059 0.015 0.000 0.893 305 L HN 0.191 nan 8.230 nan 0.000 0.432 306 R N -0.115 120.379 120.500 -0.011 0.000 2.115 306 R HA -0.099 4.240 4.340 -0.002 0.000 0.230 306 R C 2.275 178.556 176.300 -0.032 0.000 1.111 306 R CA 0.941 57.011 56.100 -0.049 0.000 0.976 306 R CB -0.312 29.936 30.300 -0.087 0.000 0.870 306 R HN 0.354 nan 8.270 nan 0.000 0.445 307 L N 0.722 121.942 121.223 -0.005 0.000 2.083 307 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 307 L C 1.536 178.418 176.870 0.019 0.000 1.083 307 L CA 1.186 56.030 54.840 0.007 0.000 0.752 307 L CB -0.321 41.745 42.059 0.012 0.000 0.899 307 L HN 0.128 nan 8.230 nan 0.000 0.433 308 D N -0.633 119.782 120.400 0.026 0.000 2.183 308 D HA -0.009 4.630 4.640 -0.002 0.000 0.205 308 D C 0.902 177.227 176.300 0.041 0.000 0.962 308 D CA 0.769 54.797 54.000 0.047 0.000 0.849 308 D CB 0.255 41.093 40.800 0.064 0.000 0.978 308 D HN 0.133 nan 8.370 nan 0.000 0.488 309 R N 0.053 120.566 120.500 0.022 0.000 2.523 309 R HA 0.433 4.772 4.340 -0.002 0.000 0.278 309 R C -0.467 175.827 176.300 -0.009 0.000 1.150 309 R CA -0.444 55.671 56.100 0.025 0.000 0.987 309 R CB 1.348 31.667 30.300 0.033 0.000 1.232 309 R HN -0.018 nan 8.270 nan 0.000 0.424 310 G N 1.042 109.840 108.800 -0.003 0.000 2.380 310 G HA2 0.362 4.321 3.960 -0.002 0.000 0.242 310 G HA3 0.362 4.321 3.960 -0.002 0.000 0.242 310 G C 0.988 175.689 174.900 -0.333 0.000 1.298 310 G CA 0.586 45.579 45.100 -0.178 0.000 0.878 310 G HN 1.177 nan 8.290 nan 0.000 0.542 311 G N 1.351 109.771 108.800 -0.633 0.000 2.175 311 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.244 311 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.244 311 G C 0.654 175.480 174.900 -0.124 0.000 0.982 311 G CA 0.253 45.001 45.100 -0.586 0.000 0.641 311 G HN 0.659 nan 8.290 nan 0.000 0.527 312 M N 0.773 120.327 119.600 -0.075 0.000 2.260 312 M HA 0.299 4.778 4.480 -0.002 0.000 0.348 312 M C 1.371 177.715 176.300 0.074 0.000 1.342 312 M CA 0.707 56.013 55.300 0.011 0.000 1.040 312 M CB -0.574 32.029 32.600 0.005 0.000 1.810 312 M HN 0.587 nan 8.290 nan 0.000 0.453 313 I N 1.823 122.461 120.570 0.114 0.000 8.155 313 I HA -0.312 3.857 4.170 -0.002 0.000 0.126 313 I C 0.963 177.251 176.117 0.285 0.000 1.850 313 I CA 0.252 61.674 61.300 0.203 0.000 2.041 313 I CB -0.545 37.640 38.000 0.309 0.000 3.776 313 I HN 0.861 nan 8.210 nan 0.000 0.170 314 Q N 4.150 124.077 119.800 0.213 0.000 2.204 314 Q HA -0.000 4.338 4.340 -0.002 0.000 0.198 314 Q C 0.854 177.017 176.000 0.272 0.000 0.946 314 Q CA 1.724 57.671 55.803 0.241 0.000 0.859 314 Q CB 0.550 29.395 28.738 0.179 0.000 0.946 314 Q HN 0.818 nan 8.270 nan 0.000 0.474 315 T N -4.446 110.126 114.554 0.030 0.000 2.907 315 T HA 0.659 5.008 4.350 -0.002 0.000 0.292 315 T C 0.682 174.916 174.700 -0.776 0.000 1.043 315 T CA -0.273 61.727 62.100 -0.167 0.000 1.003 315 T CB 1.641 70.487 68.868 -0.036 0.000 1.084 315 T HN 0.086 nan 8.240 nan 0.000 0.483 316 A N 0.640 123.026 122.820 -0.723 0.000 1.940 316 A HA -0.069 4.250 4.320 -0.002 0.000 0.219 316 A C 2.153 179.591 177.584 -0.243 0.000 1.176 316 A CA 1.997 53.646 52.037 -0.646 0.000 0.631 316 A CB -1.075 17.838 19.000 -0.145 0.000 0.814 316 A HN 1.031 nan 8.150 nan 0.000 0.446 317 E N -0.307 119.816 120.200 -0.128 0.000 2.077 317 E HA -0.264 4.084 4.350 -0.002 0.000 0.193 317 E C 2.123 178.747 176.600 0.039 0.000 0.989 317 E CA 1.418 57.807 56.400 -0.019 0.000 0.800 317 E CB -0.174 29.523 29.700 -0.004 0.000 0.746 317 E HN 0.778 nan 8.360 nan 0.000 0.452 318 Q N -0.781 119.023 119.800 0.007 0.000 2.124 318 Q HA -0.202 4.137 4.340 -0.002 0.000 0.202 318 Q C 1.933 178.045 176.000 0.188 0.000 0.977 318 Q CA 1.550 57.425 55.803 0.119 0.000 0.850 318 Q CB -0.237 28.568 28.738 0.112 0.000 0.901 318 Q HN 0.395 nan 8.270 nan 0.000 0.429 319 Y N 1.533 121.765 120.300 -0.112 0.000 2.242 319 Y HA -0.220 4.329 4.550 -0.002 0.000 0.291 319 Y C 2.032 178.036 175.900 0.175 0.000 1.137 319 Y CA 1.635 59.741 58.100 0.011 0.000 1.181 319 Y CB 0.076 38.435 38.460 -0.168 0.000 0.989 319 Y HN 0.086 nan 8.280 nan 0.000 0.527 320 Q N -1.454 118.424 119.800 0.129 0.000 2.119 320 Q HA -0.183 4.156 4.340 -0.002 0.000 0.201 320 Q C 2.076 178.155 176.000 0.131 0.000 0.972 320 Q CA 1.581 57.414 55.803 0.050 0.000 0.847 320 Q CB -0.407 28.349 28.738 0.030 0.000 0.903 320 Q HN 0.542 nan 8.270 nan 0.000 0.433 321 F N 0.944 120.911 119.950 0.029 0.000 2.171 321 F HA -0.207 4.319 4.527 -0.002 0.000 0.300 321 F C 1.855 177.692 175.800 0.063 0.000 1.090 321 F CA 0.701 58.725 58.000 0.041 0.000 1.293 321 F CB -0.049 38.959 39.000 0.013 0.000 1.013 321 F HN 0.066 nan 8.300 nan 0.000 0.486 322 L N 0.227 121.533 121.223 0.138 0.000 2.042 322 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 322 L C 2.195 178.955 176.870 -0.184 0.000 1.076 322 L CA 2.098 56.912 54.840 -0.042 0.000 0.749 322 L CB -1.212 40.801 42.059 -0.076 0.000 0.893 322 L HN 0.151 nan 8.230 nan 0.000 0.432 323 H N -2.389 116.555 119.070 -0.208 0.000 2.357 323 H HA -0.164 4.391 4.556 -0.002 0.000 0.301 323 H C 2.170 177.389 175.328 -0.182 0.000 1.082 323 H CA 1.840 57.764 56.048 -0.206 0.000 1.342 323 H CB -0.275 29.363 29.762 -0.206 0.000 1.389 323 H HN 0.572 nan 8.280 nan 0.000 0.511 324 H N -0.074 118.896 119.070 -0.167 0.000 2.321 324 H HA -0.124 4.431 4.556 -0.002 0.000 0.300 324 H C 1.960 177.085 175.328 -0.340 0.000 1.087 324 H CA 2.291 58.176 56.048 -0.271 0.000 1.319 324 H CB -0.269 29.266 29.762 -0.379 0.000 1.379 324 H HN 0.211 nan 8.280 nan 0.000 0.501 325 T N 0.833 115.105 114.554 -0.471 0.000 2.684 325 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 325 T C 2.196 176.727 174.700 -0.281 0.000 1.036 325 T CA 1.571 63.409 62.100 -0.436 0.000 1.148 325 T CB -0.297 68.353 68.868 -0.363 0.000 0.863 325 T HN 0.244 nan 8.240 nan 0.000 0.436 326 L N 0.558 121.638 121.223 -0.238 0.000 2.156 326 L HA 0.038 4.377 4.340 -0.002 0.000 0.208 326 L C 3.024 179.824 176.870 -0.117 0.000 1.095 326 L CA 0.813 55.561 54.840 -0.153 0.000 0.770 326 L CB -0.641 41.303 42.059 -0.193 0.000 0.914 326 L HN 0.229 nan 8.230 nan 0.000 0.439 327 A N 0.444 123.153 122.820 -0.185 0.000 1.908 327 A HA -0.183 4.135 4.320 -0.002 0.000 0.218 327 A C 2.260 179.728 177.584 -0.193 0.000 1.181 327 A CA 1.466 53.394 52.037 -0.182 0.000 0.627 327 A CB -0.672 18.206 19.000 -0.204 0.000 0.818 327 A HN 0.344 nan 8.150 nan 0.000 0.445 328 L N -2.291 118.773 121.223 -0.266 0.000 2.017 328 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 328 L C 2.621 179.427 176.870 -0.108 0.000 1.073 328 L CA 1.948 56.655 54.840 -0.221 0.000 0.745 328 L CB -0.695 41.186 42.059 -0.296 0.000 0.894 328 L HN 0.595 nan 8.230 nan 0.000 0.432 329 Y N 0.787 120.976 120.300 -0.186 0.000 2.224 329 Y HA -0.272 4.276 4.550 -0.002 0.000 0.289 329 Y C 2.480 178.310 175.900 -0.117 0.000 1.146 329 Y CA 1.154 59.172 58.100 -0.138 0.000 1.182 329 Y CB -0.289 38.087 38.460 -0.139 0.000 0.983 329 Y HN 0.119 nan 8.280 nan 0.000 0.524 330 A N 0.139 122.904 122.820 -0.091 0.000 1.948 330 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 330 A C 2.456 179.925 177.584 -0.193 0.000 1.177 330 A CA 1.804 53.755 52.037 -0.143 0.000 0.636 330 A CB -1.713 17.240 19.000 -0.078 0.000 0.815 330 A HN 0.593 nan 8.150 nan 0.000 0.449 331 G N -1.249 107.448 108.800 -0.173 0.000 2.471 331 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.219 331 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.219 331 G C 1.468 176.264 174.900 -0.173 0.000 1.125 331 G CA 0.839 45.851 45.100 -0.147 0.000 0.775 331 G HN 0.677 nan 8.290 nan 0.000 0.548 332 Q N -0.618 119.026 119.800 -0.259 0.000 2.432 332 Q HA 0.255 4.594 4.340 -0.002 0.000 0.205 332 Q C 0.532 176.361 176.000 -0.285 0.000 0.945 332 Q CA -0.152 55.491 55.803 -0.267 0.000 0.924 332 Q CB 0.192 28.734 28.738 -0.325 0.000 1.016 332 Q HN 0.369 nan 8.270 nan 0.000 0.503 333 L N 2.677 123.710 121.223 -0.317 0.000 2.371 333 L HA 0.242 4.581 4.340 -0.002 0.000 0.272 333 L C -1.570 175.216 176.870 -0.139 0.000 1.124 333 L CA -1.911 52.782 54.840 -0.246 0.000 0.816 333 L CB 0.035 41.952 42.059 -0.236 0.000 1.129 333 L HN 0.066 nan 8.230 nan 0.000 0.448 334 P HA 0.000 nan 4.420 nan 0.000 0.216 334 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 334 P CB 0.000 31.668 31.700 -0.053 0.000 0.726