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 3egw_1_C DATA FIRST_RESID 2 DATA SEQUENCE QFLNMFFFDI YPYIAGAVFL IGSWLRYDYG QYTWRAASSQ MLDRKGMNLA DATA SEQUENCE SNLFHIGILG IFVGHFFGML TPHWMAAAWL PIEVKQKMAM FAGGASGVLC DATA SEQUENCE LIGGVLLLKR RLFSPRVRAT TTGADILILS LLVIQCALGL LTIPFSAQHM DATA SEQUENCE DGSEMMKLVG WAQSVVTFHG GASQHLDGVA FIFRLHLVLG MTLFLLFPFS DATA SEQUENCE RLIHIWSVPV EYLTRKYQLV RARH 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.137 176.000 0.229 0.000 1.003 2 Q CA 0.000 55.919 55.803 0.193 0.000 1.022 2 Q CB 0.000 28.830 28.738 0.153 0.000 1.108 3 F N 1.449 121.472 119.950 0.121 0.000 2.084 3 F HA 0.076 4.603 4.527 -0.000 0.000 0.296 3 F C 1.396 177.296 175.800 0.167 0.000 1.111 3 F CA 1.880 59.949 58.000 0.116 0.000 1.224 3 F CB -0.092 38.948 39.000 0.067 0.000 0.991 3 F HN 0.142 nan 8.300 nan 0.000 0.471 4 L N 0.472 121.883 121.223 0.313 0.000 2.131 4 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 4 L C 2.229 179.296 176.870 0.330 0.000 1.092 4 L CA 1.495 56.517 54.840 0.302 0.000 0.759 4 L CB -0.998 41.347 42.059 0.476 0.000 0.903 4 L HN 0.299 nan 8.230 nan 0.000 0.435 5 N N 0.705 119.591 118.700 0.310 0.000 2.084 5 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 5 N C 1.904 177.609 175.510 0.326 0.000 1.030 5 N CA 1.766 55.049 53.050 0.389 0.000 0.849 5 N CB -0.090 38.573 38.487 0.293 0.000 1.012 5 N HN 0.177 nan 8.380 nan 0.000 0.423 6 M N -1.162 118.535 119.600 0.163 0.000 2.175 6 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 6 M C 1.716 178.025 176.300 0.014 0.000 1.063 6 M CA 0.924 56.289 55.300 0.109 0.000 1.119 6 M CB -0.350 32.283 32.600 0.056 0.000 1.377 6 M HN 0.182 nan 8.290 nan 0.000 0.415 7 F N 0.980 120.765 119.950 -0.275 0.000 2.051 7 F HA -0.193 4.334 4.527 -0.000 0.000 0.296 7 F C 1.805 177.423 175.800 -0.304 0.000 1.122 7 F CA 1.675 59.434 58.000 -0.401 0.000 1.201 7 F CB -0.699 37.862 39.000 -0.731 0.000 0.978 7 F HN -0.067 nan 8.300 nan 0.000 0.472 8 F N -1.095 118.514 119.950 -0.569 0.000 2.269 8 F HA -0.156 4.371 4.527 -0.000 0.000 0.301 8 F C 1.552 176.819 175.800 -0.889 0.000 1.082 8 F CA 1.058 58.510 58.000 -0.914 0.000 1.360 8 F CB -0.369 37.973 39.000 -1.096 0.000 1.041 8 F HN -0.040 nan 8.300 nan 0.000 0.512 9 F N -1.806 118.241 119.950 0.162 0.000 2.706 9 F HA 0.145 4.672 4.527 -0.000 0.000 0.308 9 F C 1.254 177.268 175.800 0.356 0.000 1.095 9 F CA -0.124 58.050 58.000 0.290 0.000 1.244 9 F CB -0.028 39.044 39.000 0.121 0.000 1.063 9 F HN -0.146 nan 8.300 nan 0.000 0.582 10 D N -0.758 119.799 120.400 0.261 0.000 2.461 10 D HA 0.269 4.909 4.640 -0.000 0.000 0.266 10 D C 2.084 178.504 176.300 0.199 0.000 1.085 10 D CA 0.652 54.795 54.000 0.238 0.000 0.887 10 D CB 0.791 41.713 40.800 0.204 0.000 1.309 10 D HN 0.188 nan 8.370 nan 0.000 0.498 11 I N -0.296 120.297 120.570 0.039 0.000 2.900 11 I HA -0.086 4.084 4.170 -0.000 0.000 0.251 11 I C 2.132 178.208 176.117 -0.069 0.000 1.102 11 I CA 0.025 61.344 61.300 0.033 0.000 1.457 11 I CB -0.036 37.962 38.000 -0.003 0.000 1.285 11 I HN -0.158 nan 8.210 nan 0.000 0.459 12 Y N 3.792 123.750 120.300 -0.570 0.000 2.139 12 Y HA -0.183 4.367 4.550 -0.000 0.000 0.282 12 Y C -0.629 175.117 175.900 -0.256 0.000 1.179 12 Y CA 1.839 59.611 58.100 -0.547 0.000 1.161 12 Y CB -1.704 36.246 38.460 -0.849 0.000 0.970 12 Y HN 0.121 nan 8.280 nan 0.000 0.511 13 P HA -0.219 nan 4.420 nan 0.000 0.218 13 P C 0.962 177.915 177.300 -0.579 0.000 1.148 13 P CA 1.902 64.712 63.100 -0.484 0.000 0.822 13 P CB -0.378 31.029 31.700 -0.489 0.000 0.784 14 Y N -0.634 119.560 120.300 -0.177 0.000 2.420 14 Y HA 0.056 4.606 4.550 -0.000 0.000 0.292 14 Y C 2.657 178.523 175.900 -0.057 0.000 1.119 14 Y CA 0.387 58.426 58.100 -0.102 0.000 1.229 14 Y CB -0.946 37.492 38.460 -0.036 0.000 1.026 14 Y HN -0.158 nan 8.280 nan 0.000 0.554 15 I N -0.633 119.947 120.570 0.017 0.000 2.233 15 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 15 I C 2.558 178.663 176.117 -0.020 0.000 1.093 15 I CA 1.168 62.490 61.300 0.037 0.000 1.380 15 I CB -0.584 37.453 38.000 0.061 0.000 1.067 15 I HN 0.157 nan 8.210 nan 0.000 0.413 16 A N 0.974 123.651 122.820 -0.238 0.000 1.908 16 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 16 A C 2.411 180.000 177.584 0.009 0.000 1.181 16 A CA 2.019 53.945 52.037 -0.186 0.000 0.627 16 A CB -1.440 17.287 19.000 -0.454 0.000 0.818 16 A HN 0.475 nan 8.150 nan 0.000 0.445 17 G N -0.741 108.022 108.800 -0.062 0.000 2.402 17 G HA2 0.054 4.014 3.960 -0.000 0.000 0.216 17 G HA3 0.054 4.014 3.960 -0.000 0.000 0.216 17 G C 1.729 176.771 174.900 0.237 0.000 1.162 17 G CA 1.362 46.499 45.100 0.062 0.000 0.777 17 G HN 0.779 nan 8.290 nan 0.000 0.539 18 A N 0.204 123.142 122.820 0.196 0.000 1.873 18 A HA 0.089 4.409 4.320 -0.000 0.000 0.215 18 A C 2.599 180.319 177.584 0.225 0.000 1.186 18 A CA 1.796 53.963 52.037 0.215 0.000 0.616 18 A CB -0.658 18.455 19.000 0.189 0.000 0.823 18 A HN 0.240 nan 8.150 nan 0.000 0.442 19 V N -0.927 119.127 119.914 0.234 0.000 2.343 19 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 19 V C 2.290 178.545 176.094 0.268 0.000 1.051 19 V CA 2.098 64.560 62.300 0.270 0.000 1.036 19 V CB -1.026 30.987 31.823 0.316 0.000 0.654 19 V HN 0.642 nan 8.190 nan 0.000 0.451 20 F N 0.552 120.595 119.950 0.155 0.000 2.091 20 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 20 F C 1.993 177.926 175.800 0.222 0.000 1.103 20 F CA 1.852 59.948 58.000 0.160 0.000 1.228 20 F CB -0.371 38.730 39.000 0.168 0.000 0.984 20 F HN 0.034 nan 8.300 nan 0.000 0.477 21 L N -0.717 120.536 121.223 0.050 0.000 2.023 21 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 21 L C 2.424 179.356 176.870 0.104 0.000 1.073 21 L CA 0.996 55.828 54.840 -0.013 0.000 0.745 21 L CB -0.706 41.453 42.059 0.166 0.000 0.900 21 L HN 0.187 nan 8.230 nan 0.000 0.435 22 I N 0.360 121.035 120.570 0.174 0.000 2.394 22 I HA -0.100 4.070 4.170 -0.000 0.000 0.251 22 I C 2.214 178.437 176.117 0.178 0.000 1.136 22 I CA 1.198 62.616 61.300 0.196 0.000 1.425 22 I CB -0.537 37.553 38.000 0.149 0.000 1.079 22 I HN 0.102 nan 8.210 nan 0.000 0.425 23 G N -0.990 107.898 108.800 0.147 0.000 2.402 23 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 23 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 23 G C 1.703 176.684 174.900 0.134 0.000 1.162 23 G CA 0.829 45.994 45.100 0.109 0.000 0.777 23 G HN 0.431 nan 8.290 nan 0.000 0.539 24 S N -0.472 115.299 115.700 0.118 0.000 2.368 24 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 24 S C 1.840 176.601 174.600 0.268 0.000 1.030 24 S CA 1.097 59.425 58.200 0.213 0.000 0.999 24 S CB -0.301 62.923 63.200 0.040 0.000 0.844 24 S HN 0.606 nan 8.310 nan 0.000 0.459 25 W N 2.432 123.706 121.300 -0.043 0.000 2.355 25 W HA 0.014 4.674 4.660 -0.000 0.000 0.309 25 W C 1.706 178.282 176.519 0.095 0.000 1.206 25 W CA 0.835 58.150 57.345 -0.051 0.000 1.284 25 W CB -1.055 28.367 29.460 -0.063 0.000 1.145 25 W HN 0.235 nan 8.180 nan 0.000 0.502 26 L N 0.258 121.664 121.223 0.304 0.000 2.083 26 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 26 L C 2.787 179.886 176.870 0.382 0.000 1.083 26 L CA 1.818 56.824 54.840 0.277 0.000 0.752 26 L CB -0.796 41.378 42.059 0.192 0.000 0.899 26 L HN -0.082 nan 8.230 nan 0.000 0.433 27 R N -1.101 119.631 120.500 0.387 0.000 2.115 27 R HA -0.207 4.133 4.340 -0.000 0.000 0.226 27 R C 2.364 178.931 176.300 0.445 0.000 1.100 27 R CA 1.164 57.524 56.100 0.433 0.000 0.980 27 R CB -0.250 30.319 30.300 0.449 0.000 0.875 27 R HN 0.270 nan 8.270 nan 0.000 0.445 28 Y N 0.979 121.417 120.300 0.231 0.000 2.200 28 Y HA -0.160 4.389 4.550 -0.000 0.000 0.290 28 Y C 1.425 177.233 175.900 -0.152 0.000 1.137 28 Y CA 1.944 59.905 58.100 -0.230 0.000 1.163 28 Y CB 0.116 38.253 38.460 -0.540 0.000 0.988 28 Y HN 0.122 nan 8.280 nan 0.000 0.518 29 D N -1.550 118.894 120.400 0.073 0.000 2.194 29 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 29 D C 0.909 176.905 176.300 -0.507 0.000 0.964 29 D CA 1.416 55.275 54.000 -0.234 0.000 0.846 29 D CB -0.132 40.484 40.800 -0.306 0.000 0.962 29 D HN 0.439 nan 8.370 nan 0.000 0.490 30 Y N -1.237 119.100 120.300 0.061 0.000 2.481 30 Y HA 0.431 4.981 4.550 -0.000 0.000 0.247 30 Y C 1.612 177.557 175.900 0.075 0.000 1.151 30 Y CA -0.217 57.915 58.100 0.053 0.000 1.238 30 Y CB 1.273 39.767 38.460 0.056 0.000 1.179 30 Y HN -0.090 nan 8.280 nan 0.000 0.524 31 G N -0.629 108.280 108.800 0.181 0.000 4.683 31 G HA2 0.059 4.019 3.960 -0.000 0.000 0.273 31 G HA3 0.059 4.019 3.960 -0.000 0.000 0.273 31 G C 0.785 175.789 174.900 0.173 0.000 1.065 31 G CA -0.157 45.065 45.100 0.204 0.000 0.837 31 G HN -0.069 nan 8.290 nan 0.000 0.526 32 Q N -0.104 119.710 119.800 0.023 0.000 2.152 32 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 32 Q C 1.594 177.672 176.000 0.129 0.000 0.985 32 Q CA 1.233 57.005 55.803 -0.052 0.000 0.863 32 Q CB -0.167 28.460 28.738 -0.185 0.000 0.904 32 Q HN 0.774 nan 8.270 nan 0.000 0.422 33 Y N 1.144 121.463 120.300 0.031 0.000 2.421 33 Y HA -0.170 4.380 4.550 -0.000 0.000 0.292 33 Y C 2.160 178.108 175.900 0.081 0.000 1.136 33 Y CA 1.518 59.645 58.100 0.045 0.000 1.255 33 Y CB 0.308 38.786 38.460 0.031 0.000 0.991 33 Y HN 0.233 nan 8.280 nan 0.000 0.552 34 T N -3.262 111.355 114.554 0.105 0.000 3.107 34 T HA -0.087 4.263 4.350 -0.000 0.000 0.249 34 T C 0.393 175.139 174.700 0.076 0.000 1.096 34 T CA -0.377 61.744 62.100 0.035 0.000 1.012 34 T CB -0.401 68.530 68.868 0.104 0.000 0.977 34 T HN 0.358 nan 8.240 nan 0.000 0.527 35 W N 5.043 126.311 121.300 -0.055 0.000 2.226 35 W HA 0.408 5.068 4.660 -0.000 0.000 0.379 35 W C -0.380 176.120 176.519 -0.033 0.000 0.923 35 W CA -0.785 56.550 57.345 -0.016 0.000 1.524 35 W CB 0.104 29.556 29.460 -0.013 0.000 1.552 35 W HN 0.278 nan 8.180 nan 0.000 0.337 36 R N 2.826 123.328 120.500 0.003 0.000 2.734 36 R HA 0.558 4.898 4.340 -0.000 0.000 0.271 36 R C -0.169 176.069 176.300 -0.104 0.000 1.021 36 R CA -0.175 55.918 56.100 -0.013 0.000 0.893 36 R CB 0.558 30.815 30.300 -0.072 0.000 1.244 36 R HN 0.162 nan 8.270 nan 0.000 0.464 37 A N 1.078 123.840 122.820 -0.096 0.000 2.066 37 A HA 0.307 4.627 4.320 -0.000 0.000 0.218 37 A C 1.134 178.559 177.584 -0.265 0.000 1.157 37 A CA 1.364 53.258 52.037 -0.238 0.000 0.670 37 A CB -0.729 18.176 19.000 -0.158 0.000 0.804 37 A HN 1.864 nan 8.150 nan 0.000 0.453 38 A N -0.534 122.182 122.820 -0.174 0.000 2.800 38 A HA -0.098 4.222 4.320 -0.000 0.000 0.292 38 A C 0.698 178.199 177.584 -0.139 0.000 1.474 38 A CA 0.862 52.807 52.037 -0.153 0.000 0.744 38 A CB -2.513 16.387 19.000 -0.166 0.000 1.044 38 A HN 1.644 nan 8.150 nan 0.000 0.489 39 S N -0.042 115.588 115.700 -0.116 0.000 2.558 39 S HA 0.413 4.883 4.470 -0.000 0.000 0.288 39 S C 1.345 175.899 174.600 -0.078 0.000 1.318 39 S CA 0.697 58.841 58.200 -0.093 0.000 1.056 39 S CB 0.365 63.521 63.200 -0.073 0.000 0.853 39 S HN 1.912 nan 8.310 nan 0.000 0.505 40 S N 3.159 118.817 115.700 -0.070 0.000 2.780 40 S HA 0.165 4.635 4.470 -0.000 0.000 0.248 40 S C 1.305 175.879 174.600 -0.043 0.000 1.036 40 S CA -0.157 58.008 58.200 -0.058 0.000 1.061 40 S CB -0.055 63.105 63.200 -0.066 0.000 1.037 40 S HN 0.809 nan 8.310 nan 0.000 0.584 41 Q N 1.476 121.252 119.800 -0.040 0.000 2.077 41 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 41 Q C 2.070 178.057 176.000 -0.022 0.000 0.989 41 Q CA 1.947 57.734 55.803 -0.027 0.000 0.853 41 Q CB -0.302 28.421 28.738 -0.025 0.000 0.907 41 Q HN 0.757 nan 8.270 nan 0.000 0.418 42 M N 0.077 119.663 119.600 -0.023 0.000 2.108 42 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 42 M C 1.746 178.037 176.300 -0.016 0.000 1.066 42 M CA 1.459 56.748 55.300 -0.018 0.000 1.107 42 M CB -0.034 32.555 32.600 -0.019 0.000 1.356 42 M HN 0.305 nan 8.290 nan 0.000 0.406 43 L N -0.479 120.732 121.223 -0.019 0.000 2.191 43 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 43 L C 0.170 177.032 176.870 -0.013 0.000 1.103 43 L CA 0.692 55.522 54.840 -0.017 0.000 0.769 43 L CB -0.377 41.669 42.059 -0.022 0.000 0.908 43 L HN 0.370 nan 8.230 nan 0.000 0.438 44 D N -1.426 118.966 120.400 -0.013 0.000 2.362 44 D HA 0.123 4.763 4.640 -0.000 0.000 0.232 44 D C 0.649 176.944 176.300 -0.007 0.000 1.329 44 D CA -0.279 53.716 54.000 -0.008 0.000 0.944 44 D CB 0.693 41.489 40.800 -0.007 0.000 1.471 44 D HN -0.168 nan 8.370 nan 0.000 0.533 45 R N 1.065 121.563 120.500 -0.004 0.000 2.189 45 R HA 0.031 4.371 4.340 -0.000 0.000 0.218 45 R C 0.758 177.059 176.300 0.003 0.000 1.074 45 R CA 0.207 56.305 56.100 -0.002 0.000 0.991 45 R CB 0.192 30.492 30.300 -0.001 0.000 0.883 45 R HN 0.073 nan 8.270 nan 0.000 0.457 46 K N 0.826 121.229 120.400 0.004 0.000 2.466 46 K HA -0.080 4.240 4.320 -0.000 0.000 0.278 46 K C 0.882 177.489 176.600 0.011 0.000 1.048 46 K CA 1.111 57.403 56.287 0.009 0.000 1.088 46 K CB 0.441 32.947 32.500 0.010 0.000 0.884 46 K HN 0.470 nan 8.250 nan 0.000 0.478 47 G N 4.075 112.884 108.800 0.014 0.000 2.228 47 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.270 47 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.270 47 G C 1.052 175.964 174.900 0.021 0.000 0.976 47 G CA 0.537 45.648 45.100 0.019 0.000 0.636 47 G HN 0.530 nan 8.290 nan 0.000 0.542 48 M N 0.534 120.144 119.600 0.016 0.000 2.175 48 M HA -0.006 4.474 4.480 -0.000 0.000 0.264 48 M C 2.213 178.533 176.300 0.035 0.000 1.063 48 M CA 1.669 56.981 55.300 0.020 0.000 1.119 48 M CB -1.197 31.408 32.600 0.008 0.000 1.377 48 M HN 0.463 nan 8.290 nan 0.000 0.415 49 N N 0.862 119.580 118.700 0.030 0.000 2.069 49 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 49 N C 1.751 177.291 175.510 0.049 0.000 1.031 49 N CA 1.136 54.207 53.050 0.036 0.000 0.852 49 N CB -0.143 38.360 38.487 0.026 0.000 1.018 49 N HN 0.268 nan 8.380 nan 0.000 0.423 50 L N 1.159 122.409 121.223 0.045 0.000 2.005 50 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 50 L C 2.338 179.250 176.870 0.070 0.000 1.072 50 L CA 1.870 56.741 54.840 0.051 0.000 0.744 50 L CB -1.483 40.600 42.059 0.041 0.000 0.895 50 L HN 0.132 nan 8.230 nan 0.000 0.433 51 A N -0.711 122.148 122.820 0.065 0.000 1.865 51 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 51 A C 2.539 180.201 177.584 0.130 0.000 1.191 51 A CA 2.270 54.353 52.037 0.077 0.000 0.623 51 A CB -1.105 17.918 19.000 0.039 0.000 0.826 51 A HN 0.551 nan 8.150 nan 0.000 0.444 52 S N -0.444 115.336 115.700 0.134 0.000 2.368 52 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 52 S C 1.862 176.660 174.600 0.330 0.000 1.029 52 S CA 1.740 60.091 58.200 0.251 0.000 0.988 52 S CB -0.588 62.730 63.200 0.197 0.000 0.838 52 S HN 0.715 nan 8.310 nan 0.000 0.462 53 N N 0.684 119.500 118.700 0.192 0.000 2.142 53 N HA 0.063 4.803 4.740 -0.000 0.000 0.186 53 N C 1.742 177.341 175.510 0.148 0.000 1.023 53 N CA 1.278 54.423 53.050 0.158 0.000 0.852 53 N CB -0.211 38.332 38.487 0.092 0.000 0.998 53 N HN 0.294 nan 8.380 nan 0.000 0.424 54 L N -0.379 120.923 121.223 0.132 0.000 2.017 54 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 54 L C 2.076 179.006 176.870 0.101 0.000 1.073 54 L CA 1.205 56.106 54.840 0.101 0.000 0.745 54 L CB -0.442 41.675 42.059 0.096 0.000 0.894 54 L HN 0.228 nan 8.230 nan 0.000 0.432 55 F N 0.254 120.209 119.950 0.008 0.000 2.075 55 F HA -0.267 4.260 4.527 -0.000 0.000 0.297 55 F C 2.482 178.220 175.800 -0.103 0.000 1.113 55 F CA 1.954 59.915 58.000 -0.065 0.000 1.218 55 F CB -0.260 38.666 39.000 -0.124 0.000 0.984 55 F HN 0.064 nan 8.300 nan 0.000 0.472 56 H N -0.094 118.989 119.070 0.021 0.000 2.357 56 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 56 H C 2.322 177.573 175.328 -0.129 0.000 1.082 56 H CA 2.214 58.206 56.048 -0.092 0.000 1.342 56 H CB -0.249 29.561 29.762 0.080 0.000 1.389 56 H HN 0.279 nan 8.280 nan 0.000 0.511 57 I N -0.108 120.496 120.570 0.057 0.000 2.286 57 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 57 I C 2.644 178.737 176.117 -0.040 0.000 1.115 57 I CA 1.212 62.523 61.300 0.018 0.000 1.392 57 I CB -0.449 37.573 38.000 0.037 0.000 1.065 57 I HN 0.378 nan 8.210 nan 0.000 0.418 58 G N 1.043 109.788 108.800 -0.091 0.000 2.414 58 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.215 58 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.215 58 G C 1.648 176.439 174.900 -0.182 0.000 1.188 58 G CA 0.546 45.576 45.100 -0.117 0.000 0.783 58 G HN 0.277 nan 8.290 nan 0.000 0.537 59 I N 0.629 120.982 120.570 -0.363 0.000 2.361 59 I HA -0.045 4.125 4.170 -0.000 0.000 0.251 59 I C 2.533 178.549 176.117 -0.168 0.000 1.133 59 I CA 0.862 61.938 61.300 -0.373 0.000 1.413 59 I CB -0.024 37.554 38.000 -0.703 0.000 1.073 59 I HN 0.122 nan 8.210 nan 0.000 0.424 60 L N -0.487 120.666 121.223 -0.117 0.000 2.156 60 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 60 L C 2.497 179.400 176.870 0.055 0.000 1.095 60 L CA 1.115 55.940 54.840 -0.025 0.000 0.770 60 L CB -1.223 40.817 42.059 -0.032 0.000 0.914 60 L HN 0.363 nan 8.230 nan 0.000 0.439 61 G N 0.447 109.258 108.800 0.020 0.000 2.418 61 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 61 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 61 G C 1.582 176.521 174.900 0.065 0.000 1.158 61 G CA 0.567 45.699 45.100 0.053 0.000 0.771 61 G HN 0.257 nan 8.290 nan 0.000 0.545 62 I N -0.355 120.214 120.570 -0.001 0.000 2.226 62 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 62 I C 2.418 178.482 176.117 -0.088 0.000 1.100 62 I CA 0.993 62.246 61.300 -0.078 0.000 1.374 62 I CB -0.281 37.592 38.000 -0.211 0.000 1.057 62 I HN 0.185 nan 8.210 nan 0.000 0.413 63 F N 1.448 121.308 119.950 -0.149 0.000 2.095 63 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 63 F C 2.376 178.186 175.800 0.017 0.000 1.104 63 F CA 1.746 59.693 58.000 -0.088 0.000 1.232 63 F CB -0.396 38.537 39.000 -0.112 0.000 0.987 63 F HN -0.236 nan 8.300 nan 0.000 0.475 64 V N 0.535 120.594 119.914 0.240 0.000 2.287 64 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 64 V C 2.761 178.988 176.094 0.221 0.000 1.053 64 V CA 2.000 64.425 62.300 0.209 0.000 1.027 64 V CB -1.747 30.248 31.823 0.286 0.000 0.646 64 V HN 0.565 nan 8.190 nan 0.000 0.447 65 G N -1.269 107.657 108.800 0.210 0.000 2.421 65 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 65 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 65 G C 1.371 176.403 174.900 0.220 0.000 1.171 65 G CA 1.075 46.316 45.100 0.235 0.000 0.775 65 G HN 0.576 nan 8.290 nan 0.000 0.543 66 H N -0.864 118.187 119.070 -0.031 0.000 2.357 66 H HA 0.033 4.589 4.556 -0.000 0.000 0.301 66 H C 2.008 177.219 175.328 -0.196 0.000 1.082 66 H CA 0.909 56.901 56.048 -0.094 0.000 1.342 66 H CB -0.530 29.171 29.762 -0.102 0.000 1.389 66 H HN 0.364 nan 8.280 nan 0.000 0.511 67 F N 0.130 119.860 119.950 -0.367 0.000 2.046 67 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 67 F C 1.772 177.305 175.800 -0.445 0.000 1.123 67 F CA 1.441 59.092 58.000 -0.581 0.000 1.199 67 F CB -0.452 37.980 39.000 -0.945 0.000 0.972 67 F HN 0.029 nan 8.300 nan 0.000 0.474 68 F N 0.436 120.441 119.950 0.091 0.000 2.325 68 F HA 0.091 4.618 4.527 -0.000 0.000 0.299 68 F C 2.588 178.311 175.800 -0.129 0.000 1.090 68 F CA 0.979 58.971 58.000 -0.013 0.000 1.392 68 F CB -1.480 37.562 39.000 0.071 0.000 1.053 68 F HN 0.054 nan 8.300 nan 0.000 0.521 69 G N -0.278 108.549 108.800 0.045 0.000 2.404 69 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 69 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 69 G C 1.616 176.421 174.900 -0.159 0.000 1.174 69 G CA 0.791 45.861 45.100 -0.050 0.000 0.780 69 G HN 0.286 nan 8.290 nan 0.000 0.537 70 M N -0.412 119.058 119.600 -0.217 0.000 2.516 70 M HA 0.358 4.838 4.480 -0.000 0.000 0.259 70 M C 1.999 178.104 176.300 -0.325 0.000 1.146 70 M CA 0.349 55.495 55.300 -0.258 0.000 1.122 70 M CB 0.324 32.781 32.600 -0.237 0.000 1.341 70 M HN 0.073 nan 8.290 nan 0.000 0.478 71 L N -0.823 120.155 121.223 -0.408 0.000 2.513 71 L HA 0.128 4.468 4.340 -0.000 0.000 0.222 71 L C 0.406 177.071 176.870 -0.341 0.000 1.096 71 L CA 0.148 54.716 54.840 -0.454 0.000 0.857 71 L CB -0.191 41.411 42.059 -0.762 0.000 1.026 71 L HN 0.036 nan 8.230 nan 0.000 0.469 72 T N 3.604 117.993 114.554 -0.275 0.000 2.779 72 T HA 0.161 4.511 4.350 -0.000 0.000 0.296 72 T C -2.185 172.313 174.700 -0.337 0.000 0.938 72 T CA -0.938 61.023 62.100 -0.232 0.000 1.119 72 T CB 0.692 69.478 68.868 -0.135 0.000 0.891 72 T HN 0.017 nan 8.240 nan 0.000 0.526 73 P HA 0.086 nan 4.420 nan 0.000 0.268 73 P C 0.267 177.314 177.300 -0.421 0.000 1.205 73 P CA -0.177 62.720 63.100 -0.339 0.000 0.771 73 P CB 0.727 32.225 31.700 -0.336 0.000 0.858 74 H N 2.488 121.464 119.070 -0.158 0.000 2.353 74 H HA -0.162 4.394 4.556 -0.000 0.000 0.298 74 H C 1.837 177.133 175.328 -0.052 0.000 1.103 74 H CA 2.375 58.377 56.048 -0.076 0.000 1.293 74 H CB -0.797 28.975 29.762 0.017 0.000 1.372 74 H HN 0.642 nan 8.280 nan 0.000 0.501 75 W N 0.459 121.841 121.300 0.136 0.000 2.421 75 W HA -0.040 4.620 4.660 -0.000 0.000 0.270 75 W C -0.143 176.418 176.519 0.070 0.000 1.233 75 W CA 0.167 57.563 57.345 0.085 0.000 1.226 75 W CB -0.748 28.749 29.460 0.061 0.000 1.121 75 W HN 0.053 nan 8.180 nan 0.000 0.579 76 M N 1.763 120.991 119.600 -0.620 0.000 2.364 76 M HA 0.246 4.726 4.480 -0.000 0.000 0.342 76 M C 1.260 177.470 176.300 -0.149 0.000 1.601 76 M CA 1.136 56.124 55.300 -0.520 0.000 1.156 76 M CB 0.323 32.494 32.600 -0.715 0.000 1.912 76 M HN 0.197 nan 8.290 nan 0.000 0.460 77 A N 2.872 125.701 122.820 0.015 0.000 2.783 77 A HA -0.230 4.090 4.320 -0.000 0.000 0.292 77 A C 1.553 179.242 177.584 0.175 0.000 1.495 77 A CA 0.891 53.010 52.037 0.136 0.000 0.787 77 A CB -1.864 17.161 19.000 0.041 0.000 1.017 77 A HN 1.055 nan 8.150 nan 0.000 0.516 78 A N -0.674 122.230 122.820 0.140 0.000 1.927 78 A HA 0.080 4.400 4.320 -0.000 0.000 0.220 78 A C 2.589 180.231 177.584 0.097 0.000 1.185 78 A CA 2.492 54.598 52.037 0.115 0.000 0.639 78 A CB -1.036 18.048 19.000 0.140 0.000 0.820 78 A HN 2.250 nan 8.150 nan 0.000 0.451 79 A N -1.588 121.291 122.820 0.098 0.000 1.902 79 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 79 A C 1.912 179.415 177.584 -0.134 0.000 1.181 79 A CA 1.464 53.463 52.037 -0.062 0.000 0.623 79 A CB -0.793 18.104 19.000 -0.170 0.000 0.818 79 A HN 0.764 nan 8.150 nan 0.000 0.443 80 W N -0.827 120.470 121.300 -0.005 0.000 2.576 80 W HA 0.332 4.992 4.660 -0.000 0.000 0.270 80 W C 0.637 177.142 176.519 -0.024 0.000 1.255 80 W CA 0.140 57.475 57.345 -0.016 0.000 1.314 80 W CB -0.105 29.341 29.460 -0.023 0.000 1.101 80 W HN 0.022 nan 8.180 nan 0.000 0.595 81 L N 2.478 123.811 121.223 0.184 0.000 2.892 81 L HA 0.306 4.646 4.340 -0.000 0.000 0.251 81 L C -2.017 174.882 176.870 0.047 0.000 1.339 81 L CA -1.672 53.219 54.840 0.086 0.000 0.900 81 L CB -0.072 42.012 42.059 0.042 0.000 1.246 81 L HN -0.404 nan 8.230 nan 0.000 0.524 82 P HA -0.016 nan 4.420 nan 0.000 0.270 82 P C 1.123 178.441 177.300 0.029 0.000 1.223 82 P CA -0.285 62.835 63.100 0.033 0.000 0.785 82 P CB 1.743 33.454 31.700 0.018 0.000 0.923 83 I N 1.727 122.320 120.570 0.038 0.000 2.248 83 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 83 I C 2.229 178.361 176.117 0.024 0.000 1.107 83 I CA 1.841 63.157 61.300 0.028 0.000 1.373 83 I CB -0.906 37.123 38.000 0.048 0.000 1.055 83 I HN 0.538 nan 8.210 nan 0.000 0.418 84 E N -0.767 119.451 120.200 0.031 0.000 2.274 84 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 84 E C 1.920 178.546 176.600 0.043 0.000 0.996 84 E CA 1.288 57.711 56.400 0.038 0.000 0.840 84 E CB -0.529 29.194 29.700 0.037 0.000 0.772 84 E HN 0.374 nan 8.360 nan 0.000 0.491 85 V N 1.400 121.335 119.914 0.034 0.000 2.488 85 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 85 V C 2.192 178.312 176.094 0.043 0.000 1.046 85 V CA 1.774 64.096 62.300 0.036 0.000 1.053 85 V CB -0.327 31.515 31.823 0.031 0.000 0.679 85 V HN 0.217 nan 8.190 nan 0.000 0.458 86 K N -0.116 120.303 120.400 0.032 0.000 2.097 86 K HA -0.235 4.085 4.320 -0.000 0.000 0.205 86 K C 2.232 178.858 176.600 0.043 0.000 1.050 86 K CA 1.557 57.860 56.287 0.026 0.000 0.938 86 K CB -0.132 32.365 32.500 -0.005 0.000 0.718 86 K HN 0.483 nan 8.250 nan 0.000 0.442 87 Q N 1.480 121.307 119.800 0.046 0.000 2.079 87 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 87 Q C 1.664 177.732 176.000 0.114 0.000 0.974 87 Q CA 1.510 57.349 55.803 0.060 0.000 0.840 87 Q CB 0.196 28.966 28.738 0.054 0.000 0.898 87 Q HN 0.161 nan 8.270 nan 0.000 0.430 88 K N -0.140 120.345 120.400 0.141 0.000 2.057 88 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 88 K C 2.151 178.927 176.600 0.293 0.000 1.049 88 K CA 1.691 58.130 56.287 0.253 0.000 0.931 88 K CB -0.103 32.494 32.500 0.160 0.000 0.714 88 K HN 0.314 nan 8.250 nan 0.000 0.440 89 M N 0.302 119.999 119.600 0.161 0.000 2.086 89 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 89 M C 2.458 178.854 176.300 0.161 0.000 1.067 89 M CA 1.731 57.117 55.300 0.144 0.000 1.116 89 M CB -0.403 32.248 32.600 0.085 0.000 1.348 89 M HN 0.208 nan 8.290 nan 0.000 0.407 90 A N 0.317 123.211 122.820 0.125 0.000 1.877 90 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 90 A C 2.134 179.774 177.584 0.093 0.000 1.186 90 A CA 1.779 53.878 52.037 0.103 0.000 0.620 90 A CB -0.649 18.388 19.000 0.061 0.000 0.822 90 A HN 0.470 nan 8.150 nan 0.000 0.443 91 M N -2.049 117.602 119.600 0.085 0.000 2.086 91 M HA -0.082 4.398 4.480 -0.000 0.000 0.261 91 M C 2.004 178.218 176.300 -0.143 0.000 1.067 91 M CA 1.648 56.920 55.300 -0.048 0.000 1.116 91 M CB -0.433 32.097 32.600 -0.117 0.000 1.348 91 M HN 0.467 nan 8.290 nan 0.000 0.407 92 F N -0.187 119.785 119.950 0.036 0.000 2.147 92 F HA 0.081 4.608 4.527 -0.000 0.000 0.291 92 F C 2.664 178.484 175.800 0.033 0.000 1.093 92 F CA 1.181 59.200 58.000 0.030 0.000 1.263 92 F CB -0.956 38.059 39.000 0.025 0.000 1.036 92 F HN 0.040 nan 8.300 nan 0.000 0.481 93 A N 0.210 123.170 122.820 0.232 0.000 1.872 93 A HA 0.044 4.364 4.320 -0.000 0.000 0.214 93 A C 2.472 180.120 177.584 0.107 0.000 1.187 93 A CA 1.645 53.768 52.037 0.144 0.000 0.614 93 A CB -1.584 17.490 19.000 0.124 0.000 0.826 93 A HN 0.392 nan 8.150 nan 0.000 0.442 94 G N -0.585 108.280 108.800 0.109 0.000 2.408 94 G HA2 0.069 4.029 3.960 -0.000 0.000 0.217 94 G HA3 0.069 4.029 3.960 -0.000 0.000 0.217 94 G C 1.496 176.431 174.900 0.059 0.000 1.150 94 G CA 1.228 46.387 45.100 0.097 0.000 0.776 94 G HN 0.681 nan 8.290 nan 0.000 0.542 95 G N 1.146 109.965 108.800 0.031 0.000 2.418 95 G HA2 0.041 4.001 3.960 -0.000 0.000 0.217 95 G HA3 0.041 4.001 3.960 -0.000 0.000 0.217 95 G C 2.054 176.958 174.900 0.006 0.000 1.158 95 G CA 1.546 46.641 45.100 -0.010 0.000 0.771 95 G HN 0.613 nan 8.290 nan 0.000 0.545 96 A N 0.815 123.653 122.820 0.031 0.000 1.877 96 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 96 A C 2.707 180.308 177.584 0.027 0.000 1.186 96 A CA 2.316 54.376 52.037 0.038 0.000 0.620 96 A CB -0.710 18.328 19.000 0.063 0.000 0.822 96 A HN 0.310 nan 8.150 nan 0.000 0.443 97 S N -0.428 115.289 115.700 0.029 0.000 2.382 97 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 97 S C 2.027 176.620 174.600 -0.012 0.000 1.027 97 S CA 1.079 59.285 58.200 0.009 0.000 0.991 97 S CB -0.598 62.610 63.200 0.014 0.000 0.823 97 S HN 0.783 nan 8.310 nan 0.000 0.469 98 G N 1.070 109.869 108.800 -0.001 0.000 2.408 98 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 98 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 98 G C 1.414 176.315 174.900 0.001 0.000 1.150 98 G CA 0.836 45.933 45.100 -0.005 0.000 0.776 98 G HN 0.430 nan 8.290 nan 0.000 0.542 99 V N 0.542 120.460 119.914 0.007 0.000 2.358 99 V HA -0.083 4.037 4.120 -0.000 0.000 0.246 99 V C 2.846 178.952 176.094 0.020 0.000 1.047 99 V CA 1.167 63.475 62.300 0.014 0.000 1.035 99 V CB -0.340 31.491 31.823 0.013 0.000 0.658 99 V HN 0.229 nan 8.190 nan 0.000 0.452 100 L N -0.447 120.785 121.223 0.015 0.000 2.017 100 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 100 L C 2.607 179.488 176.870 0.018 0.000 1.073 100 L CA 2.141 56.992 54.840 0.019 0.000 0.745 100 L CB -1.260 40.806 42.059 0.011 0.000 0.894 100 L HN 0.496 nan 8.230 nan 0.000 0.432 101 C N -0.666 118.619 119.300 -0.025 0.000 2.413 101 C HA -0.186 4.273 4.460 -0.000 0.000 0.277 101 C C 2.840 177.876 174.990 0.077 0.000 1.228 101 C CA 0.981 59.959 59.018 -0.066 0.000 1.731 101 C CB -0.942 26.701 27.740 -0.161 0.000 2.042 101 C HN 0.541 nan 8.230 nan 0.000 0.468 102 L N 1.013 122.272 121.223 0.061 0.000 2.042 102 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 102 L C 2.231 179.156 176.870 0.091 0.000 1.076 102 L CA 2.015 56.906 54.840 0.085 0.000 0.749 102 L CB -0.750 41.341 42.059 0.053 0.000 0.893 102 L HN 0.431 nan 8.230 nan 0.000 0.432 103 I N -0.873 119.742 120.570 0.074 0.000 2.179 103 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 103 I C 2.476 178.646 176.117 0.088 0.000 1.088 103 I CA 1.338 62.679 61.300 0.068 0.000 1.357 103 I CB -1.157 36.875 38.000 0.054 0.000 1.051 103 I HN 0.409 nan 8.210 nan 0.000 0.409 104 G N 0.527 109.403 108.800 0.127 0.000 2.421 104 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 104 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 104 G C 1.728 176.716 174.900 0.147 0.000 1.171 104 G CA 0.850 46.050 45.100 0.166 0.000 0.775 104 G HN 0.496 nan 8.290 nan 0.000 0.543 105 G N 0.355 109.303 108.800 0.247 0.000 2.440 105 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 105 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 105 G C 1.785 176.685 174.900 -0.000 0.000 1.154 105 G CA 1.275 46.434 45.100 0.099 0.000 0.767 105 G HN 0.331 nan 8.290 nan 0.000 0.552 106 V N 0.827 120.768 119.914 0.045 0.000 2.358 106 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 106 V C 2.913 179.021 176.094 0.024 0.000 1.047 106 V CA 1.369 63.688 62.300 0.032 0.000 1.035 106 V CB -0.366 31.485 31.823 0.046 0.000 0.658 106 V HN 0.341 nan 8.190 nan 0.000 0.452 107 L N -0.841 120.399 121.223 0.027 0.000 2.046 107 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 107 L C 2.382 179.249 176.870 -0.005 0.000 1.077 107 L CA 1.462 56.318 54.840 0.025 0.000 0.747 107 L CB -0.482 41.597 42.059 0.033 0.000 0.896 107 L HN 0.298 nan 8.230 nan 0.000 0.432 108 L N -0.888 120.304 121.223 -0.052 0.000 2.093 108 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 108 L C 2.502 179.305 176.870 -0.112 0.000 1.085 108 L CA 0.695 55.468 54.840 -0.110 0.000 0.755 108 L CB -0.393 41.523 42.059 -0.238 0.000 0.904 108 L HN 0.250 nan 8.230 nan 0.000 0.435 109 L N 0.255 121.417 121.223 -0.102 0.000 2.093 109 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 109 L C 2.535 179.355 176.870 -0.084 0.000 1.085 109 L CA 1.726 56.504 54.840 -0.103 0.000 0.755 109 L CB -0.605 41.409 42.059 -0.075 0.000 0.904 109 L HN 0.142 nan 8.230 nan 0.000 0.435 110 K N -0.476 119.930 120.400 0.011 0.000 2.057 110 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 110 K C 2.421 179.083 176.600 0.103 0.000 1.049 110 K CA 1.636 58.011 56.287 0.148 0.000 0.931 110 K CB -0.194 32.416 32.500 0.185 0.000 0.714 110 K HN 0.320 nan 8.250 nan 0.000 0.440 111 R N 0.753 121.271 120.500 0.029 0.000 2.073 111 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 111 R C 2.484 178.751 176.300 -0.056 0.000 1.134 111 R CA 1.753 57.858 56.100 0.008 0.000 0.952 111 R CB -0.245 30.048 30.300 -0.012 0.000 0.850 111 R HN 0.142 nan 8.270 nan 0.000 0.433 112 R N 0.289 120.724 120.500 -0.108 0.000 2.105 112 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 112 R C 2.157 178.332 176.300 -0.208 0.000 1.135 112 R CA 1.532 57.547 56.100 -0.141 0.000 0.967 112 R CB -0.153 30.057 30.300 -0.150 0.000 0.861 112 R HN 0.311 nan 8.270 nan 0.000 0.442 113 L N -1.090 119.921 121.223 -0.354 0.000 2.162 113 L HA 0.018 4.358 4.340 -0.000 0.000 0.205 113 L C 1.211 177.658 176.870 -0.705 0.000 1.086 113 L CA 0.729 55.180 54.840 -0.648 0.000 0.778 113 L CB -0.010 41.392 42.059 -1.096 0.000 0.928 113 L HN 0.168 nan 8.230 nan 0.000 0.446 114 F N -1.691 118.246 119.950 -0.021 0.000 2.704 114 F HA 0.190 4.717 4.527 -0.000 0.000 0.304 114 F C 1.306 177.097 175.800 -0.016 0.000 1.094 114 F CA -0.408 57.582 58.000 -0.016 0.000 1.275 114 F CB 0.025 39.017 39.000 -0.013 0.000 1.073 114 F HN -0.217 nan 8.300 nan 0.000 0.586 115 S N 3.734 119.486 115.700 0.087 0.000 2.400 115 S HA 0.185 4.655 4.470 -0.000 0.000 0.295 115 S C -1.104 173.510 174.600 0.023 0.000 1.113 115 S CA -1.640 56.593 58.200 0.053 0.000 1.064 115 S CB 0.609 63.823 63.200 0.023 0.000 0.990 115 S HN -0.101 nan 8.310 nan 0.000 0.502 116 P HA -0.234 nan 4.420 nan 0.000 0.217 116 P C 1.091 178.391 177.300 -0.001 0.000 1.158 116 P CA 1.489 64.599 63.100 0.017 0.000 0.887 116 P CB 0.095 31.808 31.700 0.022 0.000 0.792 117 R N -0.591 119.907 120.500 -0.002 0.000 2.092 117 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 117 R C 2.414 178.701 176.300 -0.022 0.000 1.119 117 R CA 1.110 57.204 56.100 -0.010 0.000 0.970 117 R CB -0.789 29.506 30.300 -0.008 0.000 0.864 117 R HN 0.151 nan 8.270 nan 0.000 0.440 118 V N 0.538 120.436 119.914 -0.027 0.000 2.346 118 V HA -0.148 3.972 4.120 -0.000 0.000 0.244 118 V C 2.262 178.323 176.094 -0.055 0.000 1.037 118 V CA 1.512 63.785 62.300 -0.044 0.000 1.029 118 V CB -0.425 31.368 31.823 -0.050 0.000 0.663 118 V HN 0.154 nan 8.190 nan 0.000 0.454 119 R N 1.577 122.043 120.500 -0.056 0.000 2.091 119 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 119 R C 2.075 178.345 176.300 -0.051 0.000 1.136 119 R CA 1.941 57.999 56.100 -0.070 0.000 0.959 119 R CB -0.993 29.263 30.300 -0.073 0.000 0.856 119 R HN 0.441 nan 8.270 nan 0.000 0.437 120 A N -0.976 121.824 122.820 -0.034 0.000 2.067 120 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 120 A C 1.741 179.309 177.584 -0.027 0.000 1.158 120 A CA 1.726 53.748 52.037 -0.025 0.000 0.661 120 A CB -0.571 18.420 19.000 -0.015 0.000 0.801 120 A HN 0.572 nan 8.150 nan 0.000 0.452 121 T N -4.577 109.957 114.554 -0.033 0.000 3.085 121 T HA 0.242 4.592 4.350 -0.000 0.000 0.264 121 T C 0.615 175.289 174.700 -0.044 0.000 1.019 121 T CA 0.505 62.584 62.100 -0.034 0.000 0.910 121 T CB -0.276 68.572 68.868 -0.032 0.000 1.059 121 T HN 0.172 nan 8.240 nan 0.000 0.542 122 T N 3.164 117.687 114.554 -0.052 0.000 2.828 122 T HA 0.489 4.838 4.350 -0.000 0.000 0.290 122 T C 0.279 174.947 174.700 -0.053 0.000 1.019 122 T CA -0.064 61.999 62.100 -0.063 0.000 1.031 122 T CB 0.869 69.691 68.868 -0.077 0.000 1.001 122 T HN 0.591 nan 8.240 nan 0.000 0.531 123 T N 0.238 114.759 114.554 -0.055 0.000 2.945 123 T HA 0.553 4.903 4.350 -0.000 0.000 0.286 123 T C 1.585 176.258 174.700 -0.044 0.000 1.025 123 T CA -0.306 61.769 62.100 -0.042 0.000 1.039 123 T CB 1.293 70.138 68.868 -0.038 0.000 1.068 123 T HN 0.584 nan 8.240 nan 0.000 0.497 124 G N 0.323 109.104 108.800 -0.032 0.000 2.422 124 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.218 124 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.218 124 G C 1.668 176.551 174.900 -0.028 0.000 1.146 124 G CA 0.691 45.773 45.100 -0.030 0.000 0.769 124 G HN 1.101 nan 8.290 nan 0.000 0.547 125 A N 1.095 123.903 122.820 -0.021 0.000 1.972 125 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 125 A C 2.063 179.623 177.584 -0.040 0.000 1.169 125 A CA 2.010 54.038 52.037 -0.014 0.000 0.635 125 A CB -0.304 18.697 19.000 0.000 0.000 0.810 125 A HN 0.311 nan 8.150 nan 0.000 0.446 126 D N 0.056 120.419 120.400 -0.061 0.000 2.117 126 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 126 D C 1.893 178.138 176.300 -0.091 0.000 0.982 126 D CA 1.158 55.105 54.000 -0.088 0.000 0.828 126 D CB -0.279 40.461 40.800 -0.101 0.000 0.967 126 D HN 0.539 nan 8.370 nan 0.000 0.464 127 I N 0.489 121.011 120.570 -0.081 0.000 2.202 127 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 127 I C 2.404 178.483 176.117 -0.063 0.000 1.091 127 I CA 0.385 61.633 61.300 -0.085 0.000 1.368 127 I CB -0.098 37.851 38.000 -0.085 0.000 1.058 127 I HN -0.022 nan 8.210 nan 0.000 0.410 128 L N 0.852 122.051 121.223 -0.040 0.000 1.994 128 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 128 L C 2.314 179.176 176.870 -0.013 0.000 1.071 128 L CA 1.846 56.676 54.840 -0.017 0.000 0.745 128 L CB -0.552 41.509 42.059 0.003 0.000 0.892 128 L HN 0.103 nan 8.230 nan 0.000 0.431 129 I N -1.068 119.489 120.570 -0.021 0.000 2.286 129 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 129 I C 2.177 178.274 176.117 -0.033 0.000 1.115 129 I CA 1.279 62.568 61.300 -0.019 0.000 1.392 129 I CB -0.370 37.607 38.000 -0.038 0.000 1.065 129 I HN 0.389 nan 8.210 nan 0.000 0.418 130 L N -0.630 120.550 121.223 -0.070 0.000 2.109 130 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 130 L C 2.484 179.321 176.870 -0.056 0.000 1.086 130 L CA 1.720 56.499 54.840 -0.102 0.000 0.760 130 L CB -0.788 41.169 42.059 -0.170 0.000 0.910 130 L HN 0.148 nan 8.230 nan 0.000 0.437 131 S N -0.360 115.314 115.700 -0.043 0.000 2.368 131 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 131 S C 1.900 176.504 174.600 0.006 0.000 1.030 131 S CA 1.604 59.792 58.200 -0.020 0.000 0.999 131 S CB -0.401 62.786 63.200 -0.021 0.000 0.844 131 S HN 0.460 nan 8.310 nan 0.000 0.459 132 L N 0.811 122.041 121.223 0.012 0.000 2.141 132 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 132 L C 2.158 179.051 176.870 0.038 0.000 1.094 132 L CA 0.845 55.702 54.840 0.028 0.000 0.763 132 L CB -0.536 41.544 42.059 0.036 0.000 0.908 132 L HN 0.282 nan 8.230 nan 0.000 0.437 133 L N -1.061 120.189 121.223 0.045 0.000 2.093 133 L HA -0.155 4.184 4.340 -0.000 0.000 0.208 133 L C 2.504 179.435 176.870 0.102 0.000 1.085 133 L CA 0.654 55.545 54.840 0.085 0.000 0.755 133 L CB -0.371 41.772 42.059 0.141 0.000 0.904 133 L HN 0.027 nan 8.230 nan 0.000 0.435 134 V N 0.153 120.114 119.914 0.079 0.000 2.358 134 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 134 V C 2.287 178.420 176.094 0.065 0.000 1.047 134 V CA 1.783 64.130 62.300 0.078 0.000 1.035 134 V CB -0.241 31.608 31.823 0.044 0.000 0.658 134 V HN 0.307 nan 8.190 nan 0.000 0.452 135 I N -0.242 120.358 120.570 0.051 0.000 2.179 135 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 135 I C 2.636 178.792 176.117 0.065 0.000 1.088 135 I CA 1.711 63.039 61.300 0.048 0.000 1.357 135 I CB -0.356 37.665 38.000 0.036 0.000 1.051 135 I HN 0.342 nan 8.210 nan 0.000 0.409 136 Q N 0.429 120.270 119.800 0.069 0.000 2.084 136 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 136 Q C 2.347 178.453 176.000 0.176 0.000 0.978 136 Q CA 2.092 57.951 55.803 0.094 0.000 0.844 136 Q CB -0.677 28.079 28.738 0.031 0.000 0.898 136 Q HN 0.574 nan 8.270 nan 0.000 0.426 137 C N -0.414 118.960 119.300 0.123 0.000 2.446 137 C HA 0.091 4.551 4.460 -0.000 0.000 0.277 137 C C 2.666 177.705 174.990 0.081 0.000 1.275 137 C CA 1.006 60.088 59.018 0.108 0.000 1.727 137 C CB -1.388 26.397 27.740 0.075 0.000 2.010 137 C HN 0.666 nan 8.230 nan 0.000 0.486 138 A N 0.264 123.125 122.820 0.069 0.000 1.898 138 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 138 A C 2.188 179.790 177.584 0.030 0.000 1.181 138 A CA 1.648 53.710 52.037 0.043 0.000 0.620 138 A CB -0.722 18.302 19.000 0.041 0.000 0.819 138 A HN 0.647 nan 8.150 nan 0.000 0.442 139 L N -0.648 120.610 121.223 0.058 0.000 2.042 139 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 139 L C 2.849 179.676 176.870 -0.072 0.000 1.076 139 L CA 1.205 56.065 54.840 0.034 0.000 0.749 139 L CB -0.922 41.217 42.059 0.134 0.000 0.893 139 L HN 0.518 nan 8.230 nan 0.000 0.432 140 G N 0.158 108.919 108.800 -0.065 0.000 2.459 140 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 140 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 140 G C 1.608 176.403 174.900 -0.174 0.000 1.183 140 G CA 0.638 45.533 45.100 -0.342 0.000 0.776 140 G HN 0.240 nan 8.290 nan 0.000 0.552 141 L N -0.350 120.833 121.223 -0.066 0.000 2.079 141 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 141 L C 2.665 179.508 176.870 -0.045 0.000 1.081 141 L CA 0.254 55.068 54.840 -0.043 0.000 0.752 141 L CB -0.346 41.703 42.059 -0.016 0.000 0.896 141 L HN 0.132 nan 8.230 nan 0.000 0.433 142 L N -0.295 120.901 121.223 -0.045 0.000 2.362 142 L HA -0.133 4.207 4.340 -0.000 0.000 0.219 142 L C 2.707 179.593 176.870 0.027 0.000 1.134 142 L CA 1.962 56.801 54.840 -0.000 0.000 0.807 142 L CB -1.168 40.895 42.059 0.006 0.000 0.927 142 L HN 0.427 nan 8.230 nan 0.000 0.447 143 T N -4.356 110.116 114.554 -0.138 0.000 3.023 143 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 143 T C 1.955 176.669 174.700 0.023 0.000 1.093 143 T CA 0.445 62.383 62.100 -0.270 0.000 1.129 143 T CB -0.364 68.181 68.868 -0.538 0.000 0.899 143 T HN 0.224 nan 8.240 nan 0.000 0.491 144 I N 2.567 123.147 120.570 0.017 0.000 2.151 144 I HA -0.094 4.075 4.170 -0.000 0.000 0.243 144 I C -0.184 175.949 176.117 0.028 0.000 1.080 144 I CA 1.415 62.727 61.300 0.021 0.000 1.339 144 I CB -1.292 36.678 38.000 -0.050 0.000 1.039 144 I HN 0.263 nan 8.210 nan 0.000 0.409 145 P HA -0.152 nan 4.420 nan 0.000 0.222 145 P C 1.548 178.753 177.300 -0.158 0.000 1.147 145 P CA 1.601 64.626 63.100 -0.126 0.000 0.790 145 P CB -0.101 31.466 31.700 -0.221 0.000 0.780 146 F N 0.536 120.485 119.950 -0.002 0.000 2.187 146 F HA -0.020 4.507 4.527 -0.000 0.000 0.295 146 F C 2.637 178.586 175.800 0.248 0.000 1.091 146 F CA 1.159 59.214 58.000 0.091 0.000 1.308 146 F CB -0.984 37.991 39.000 -0.040 0.000 1.030 146 F HN -0.138 nan 8.300 nan 0.000 0.487 147 S N 0.035 115.999 115.700 0.439 0.000 2.402 147 S HA -0.136 4.333 4.470 -0.000 0.000 0.229 147 S C 2.271 177.000 174.600 0.215 0.000 1.021 147 S CA 0.902 59.311 58.200 0.348 0.000 0.974 147 S CB -0.565 62.795 63.200 0.267 0.000 0.800 147 S HN 0.343 nan 8.310 nan 0.000 0.484 148 A N 1.144 124.041 122.820 0.128 0.000 2.070 148 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 148 A C 1.929 179.537 177.584 0.040 0.000 1.159 148 A CA 1.024 53.094 52.037 0.056 0.000 0.656 148 A CB -0.424 18.570 19.000 -0.009 0.000 0.800 148 A HN 0.557 nan 8.150 nan 0.000 0.453 149 Q N -1.309 118.537 119.800 0.075 0.000 2.472 149 Q HA -0.029 4.311 4.340 -0.000 0.000 0.208 149 Q C -0.447 175.381 176.000 -0.287 0.000 0.958 149 Q CA 0.627 56.396 55.803 -0.058 0.000 0.932 149 Q CB 0.110 28.850 28.738 0.005 0.000 1.007 149 Q HN 0.879 nan 8.270 nan 0.000 0.508 150 H N -1.027 118.077 119.070 0.057 0.000 2.514 150 H HA 0.177 4.733 4.556 -0.000 0.000 0.226 150 H C 0.234 175.584 175.328 0.037 0.000 1.421 150 H CA -0.251 55.823 56.048 0.043 0.000 1.394 150 H CB 0.504 30.291 29.762 0.042 0.000 1.701 150 H HN 0.024 nan 8.280 nan 0.000 0.515 151 M N 0.742 120.396 119.600 0.091 0.000 2.629 151 M HA -0.083 4.397 4.480 -0.000 0.000 0.257 151 M C 1.041 177.384 176.300 0.071 0.000 1.071 151 M CA 0.752 56.100 55.300 0.081 0.000 1.077 151 M CB -0.442 32.195 32.600 0.060 0.000 1.423 151 M HN 0.566 nan 8.290 nan 0.000 0.508 152 D N -0.781 119.664 120.400 0.075 0.000 2.349 152 D HA 0.063 4.703 4.640 -0.000 0.000 0.224 152 D C 1.320 177.653 176.300 0.056 0.000 1.029 152 D CA 0.874 54.908 54.000 0.058 0.000 0.879 152 D CB -0.445 40.388 40.800 0.054 0.000 0.906 152 D HN 0.441 nan 8.370 nan 0.000 0.528 153 G N 0.720 109.558 108.800 0.064 0.000 2.148 153 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.254 153 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.254 153 G C 1.181 176.084 174.900 0.006 0.000 0.981 153 G CA 1.100 46.220 45.100 0.033 0.000 0.670 153 G HN 0.613 nan 8.290 nan 0.000 0.528 154 S N -0.342 115.371 115.700 0.022 0.000 2.370 154 S HA -0.108 4.362 4.470 -0.000 0.000 0.226 154 S C 1.843 176.374 174.600 -0.115 0.000 1.033 154 S CA 1.699 59.886 58.200 -0.021 0.000 1.011 154 S CB -0.162 63.050 63.200 0.019 0.000 0.852 154 S HN 0.460 nan 8.310 nan 0.000 0.457 155 E N 1.132 121.217 120.200 -0.192 0.000 2.047 155 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 155 E C 2.047 178.441 176.600 -0.343 0.000 0.987 155 E CA 1.208 57.397 56.400 -0.352 0.000 0.799 155 E CB -0.467 28.958 29.700 -0.459 0.000 0.752 155 E HN 0.680 nan 8.360 nan 0.000 0.449 156 M N -0.014 119.445 119.600 -0.234 0.000 2.213 156 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 156 M C 2.259 178.483 176.300 -0.126 0.000 1.062 156 M CA 1.186 56.371 55.300 -0.190 0.000 1.105 156 M CB -0.006 32.531 32.600 -0.105 0.000 1.385 156 M HN 0.050 nan 8.290 nan 0.000 0.417 157 M N 0.661 120.216 119.600 -0.074 0.000 2.159 157 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 157 M C 1.718 178.008 176.300 -0.016 0.000 1.063 157 M CA 1.931 57.229 55.300 -0.004 0.000 1.110 157 M CB -0.202 32.406 32.600 0.013 0.000 1.374 157 M HN 0.138 nan 8.290 nan 0.000 0.411 158 K N -0.566 119.792 120.400 -0.070 0.000 2.001 158 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 158 K C 1.850 178.418 176.600 -0.053 0.000 1.048 158 K CA 1.196 57.455 56.287 -0.046 0.000 0.932 158 K CB -0.434 31.988 32.500 -0.129 0.000 0.715 158 K HN 0.271 nan 8.250 nan 0.000 0.437 159 L N 0.949 122.082 121.223 -0.150 0.000 2.042 159 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 159 L C 2.421 179.296 176.870 0.008 0.000 1.076 159 L CA 1.506 56.284 54.840 -0.105 0.000 0.749 159 L CB -1.053 40.869 42.059 -0.228 0.000 0.893 159 L HN 0.025 nan 8.230 nan 0.000 0.432 160 V N 0.115 119.989 119.914 -0.065 0.000 2.427 160 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 160 V C 2.677 178.699 176.094 -0.121 0.000 1.051 160 V CA 1.640 63.883 62.300 -0.096 0.000 1.048 160 V CB -1.115 30.637 31.823 -0.119 0.000 0.666 160 V HN 0.536 nan 8.190 nan 0.000 0.456 161 G N -1.145 107.570 108.800 -0.142 0.000 2.418 161 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 161 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 161 G C 1.346 175.858 174.900 -0.645 0.000 1.158 161 G CA 0.825 45.633 45.100 -0.485 0.000 0.771 161 G HN 0.650 nan 8.290 nan 0.000 0.545 162 W N 1.816 122.867 121.300 -0.414 0.000 2.354 162 W HA 0.093 4.753 4.660 -0.000 0.000 0.315 162 W C 2.703 179.099 176.519 -0.205 0.000 1.206 162 W CA 2.306 59.523 57.345 -0.213 0.000 1.290 162 W CB -0.394 28.990 29.460 -0.126 0.000 1.152 162 W HN 0.246 nan 8.180 nan 0.000 0.489 163 A N 0.496 123.138 122.820 -0.296 0.000 1.892 163 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 163 A C 1.932 179.183 177.584 -0.556 0.000 1.188 163 A CA 2.223 53.895 52.037 -0.608 0.000 0.631 163 A CB -1.046 17.804 19.000 -0.251 0.000 0.822 163 A HN 0.600 nan 8.150 nan 0.000 0.447 164 Q N -0.444 119.126 119.800 -0.383 0.000 2.167 164 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 164 Q C 2.413 178.234 176.000 -0.298 0.000 0.970 164 Q CA 1.528 57.146 55.803 -0.308 0.000 0.855 164 Q CB -0.216 28.395 28.738 -0.212 0.000 0.911 164 Q HN 0.659 nan 8.270 nan 0.000 0.438 165 S N 0.452 115.953 115.700 -0.333 0.000 2.368 165 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 165 S C 2.176 176.654 174.600 -0.204 0.000 1.029 165 S CA 1.032 59.118 58.200 -0.190 0.000 0.988 165 S CB -0.178 62.975 63.200 -0.078 0.000 0.838 165 S HN 0.140 nan 8.310 nan 0.000 0.462 166 V N 2.191 121.813 119.914 -0.486 0.000 2.295 166 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 166 V C 2.488 178.237 176.094 -0.574 0.000 1.049 166 V CA 1.855 63.797 62.300 -0.596 0.000 1.024 166 V CB -0.931 30.258 31.823 -1.057 0.000 0.648 166 V HN 0.586 nan 8.190 nan 0.000 0.447 167 V N -0.673 118.928 119.914 -0.520 0.000 2.970 167 V HA -0.078 4.042 4.120 -0.000 0.000 0.260 167 V C 1.914 177.885 176.094 -0.206 0.000 1.100 167 V CA 1.927 63.972 62.300 -0.425 0.000 1.122 167 V CB -1.193 30.433 31.823 -0.329 0.000 0.721 167 V HN 0.697 nan 8.190 nan 0.000 0.483 168 T N -4.603 109.916 114.554 -0.058 0.000 3.134 168 T HA 0.317 4.667 4.350 -0.000 0.000 0.260 168 T C 0.487 175.482 174.700 0.491 0.000 1.027 168 T CA -0.147 62.114 62.100 0.267 0.000 0.913 168 T CB -0.720 68.291 68.868 0.238 0.000 1.046 168 T HN 0.480 nan 8.240 nan 0.000 0.553 169 F N 0.661 120.705 119.950 0.157 0.000 3.091 169 F HA -0.167 4.360 4.527 -0.000 0.000 0.288 169 F C 0.108 175.928 175.800 0.033 0.000 0.907 169 F CA 0.027 58.084 58.000 0.096 0.000 1.028 169 F CB -2.983 36.001 39.000 -0.027 0.000 1.022 169 F HN 0.446 nan 8.300 nan 0.000 0.665 170 H N -0.068 119.070 119.070 0.114 0.000 2.594 170 H HA 0.544 5.100 4.556 -0.000 0.000 0.304 170 H C 0.961 176.342 175.328 0.089 0.000 1.068 170 H CA 0.020 56.122 56.048 0.090 0.000 1.308 170 H CB 0.811 30.619 29.762 0.075 0.000 1.409 170 H HN 0.335 nan 8.280 nan 0.000 0.460 171 G N 1.406 110.288 108.800 0.137 0.000 2.664 171 G HA2 0.340 4.300 3.960 -0.000 0.000 0.242 171 G HA3 0.340 4.300 3.960 -0.000 0.000 0.242 171 G C 0.930 175.920 174.900 0.151 0.000 1.225 171 G CA 0.015 45.191 45.100 0.126 0.000 0.849 171 G HN 0.992 nan 8.290 nan 0.000 0.581 172 G N -0.847 108.042 108.800 0.148 0.000 2.143 172 G HA2 0.043 4.003 3.960 -0.000 0.000 0.249 172 G HA3 0.043 4.003 3.960 -0.000 0.000 0.249 172 G C 1.392 176.407 174.900 0.190 0.000 0.981 172 G CA 1.174 46.358 45.100 0.139 0.000 0.665 172 G HN 1.748 nan 8.290 nan 0.000 0.528 173 A N 0.834 123.803 122.820 0.249 0.000 1.958 173 A HA 0.018 4.338 4.320 -0.000 0.000 0.221 173 A C 2.771 180.662 177.584 0.513 0.000 1.178 173 A CA 2.901 55.148 52.037 0.350 0.000 0.642 173 A CB -0.920 18.153 19.000 0.122 0.000 0.816 173 A HN 1.867 nan 8.150 nan 0.000 0.453 174 S N -0.425 115.532 115.700 0.427 0.000 2.419 174 S HA -0.271 4.199 4.470 -0.000 0.000 0.235 174 S C 1.796 176.487 174.600 0.152 0.000 1.019 174 S CA 1.449 59.844 58.200 0.326 0.000 0.982 174 S CB -0.600 62.785 63.200 0.309 0.000 0.789 174 S HN 0.726 nan 8.310 nan 0.000 0.490 175 Q N 0.209 120.076 119.800 0.111 0.000 2.226 175 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 175 Q C 1.979 177.947 176.000 -0.053 0.000 0.975 175 Q CA 1.383 57.183 55.803 -0.006 0.000 0.866 175 Q CB -0.356 28.342 28.738 -0.066 0.000 0.915 175 Q HN 0.733 nan 8.270 nan 0.000 0.440 176 H N 0.237 119.340 119.070 0.056 0.000 2.456 176 H HA -0.059 4.496 4.556 -0.000 0.000 0.296 176 H C 1.769 177.068 175.328 -0.050 0.000 1.079 176 H CA 0.972 57.035 56.048 0.025 0.000 1.322 176 H CB 0.161 29.976 29.762 0.087 0.000 1.388 176 H HN 0.260 nan 8.280 nan 0.000 0.538 177 L N 0.750 121.973 121.223 -0.000 0.000 2.599 177 L HA -0.008 4.332 4.340 -0.000 0.000 0.230 177 L C 0.123 176.900 176.870 -0.155 0.000 1.141 177 L CA -0.158 54.568 54.840 -0.190 0.000 0.877 177 L CB -0.134 41.642 42.059 -0.472 0.000 1.009 177 L HN -0.060 nan 8.230 nan 0.000 0.447 178 D N 1.626 121.976 120.400 -0.083 0.000 2.581 178 D HA 0.088 4.728 4.640 -0.000 0.000 0.238 178 D C 1.356 177.619 176.300 -0.061 0.000 1.145 178 D CA 1.463 55.428 54.000 -0.057 0.000 0.866 178 D CB 0.822 41.601 40.800 -0.035 0.000 1.151 178 D HN 0.342 nan 8.370 nan 0.000 0.500 179 G N 1.454 110.228 108.800 -0.044 0.000 2.205 179 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.261 179 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.261 179 G C 0.559 175.428 174.900 -0.050 0.000 0.980 179 G CA 0.304 45.385 45.100 -0.031 0.000 0.632 179 G HN 0.623 nan 8.290 nan 0.000 0.533 180 V N 1.449 121.304 119.914 -0.099 0.000 2.963 180 V HA 0.559 4.679 4.120 -0.000 0.000 0.306 180 V C 1.289 177.398 176.094 0.025 0.000 1.077 180 V CA 0.474 62.704 62.300 -0.115 0.000 1.124 180 V CB 0.950 32.629 31.823 -0.241 0.000 0.987 180 V HN 1.665 nan 8.190 nan 0.000 0.487 181 A N 5.364 128.290 122.820 0.178 0.000 2.531 181 A HA 0.164 4.484 4.320 -0.000 0.000 0.236 181 A C 0.668 178.277 177.584 0.041 0.000 1.062 181 A CA 0.227 52.348 52.037 0.141 0.000 0.760 181 A CB -0.296 18.747 19.000 0.071 0.000 0.995 181 A HN 1.045 nan 8.150 nan 0.000 0.501 182 F N 2.446 122.300 119.950 -0.160 0.000 2.161 182 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 182 F C 1.669 177.315 175.800 -0.256 0.000 1.089 182 F CA 2.032 59.933 58.000 -0.166 0.000 1.282 182 F CB -0.183 38.740 39.000 -0.128 0.000 1.010 182 F HN 0.610 nan 8.300 nan 0.000 0.485 183 I N -0.238 120.035 120.570 -0.493 0.000 2.248 183 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 183 I C 2.010 177.773 176.117 -0.589 0.000 1.107 183 I CA 1.765 62.667 61.300 -0.664 0.000 1.373 183 I CB -0.803 36.554 38.000 -1.073 0.000 1.055 183 I HN 0.070 nan 8.210 nan 0.000 0.418 184 F N 0.694 120.408 119.950 -0.394 0.000 2.186 184 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 184 F C 2.517 178.117 175.800 -0.333 0.000 1.090 184 F CA 1.133 58.951 58.000 -0.302 0.000 1.307 184 F CB -0.834 37.987 39.000 -0.298 0.000 1.019 184 F HN -0.020 nan 8.300 nan 0.000 0.489 185 R N 0.544 120.871 120.500 -0.288 0.000 2.080 185 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 185 R C 2.325 178.444 176.300 -0.301 0.000 1.137 185 R CA 1.381 57.268 56.100 -0.354 0.000 0.943 185 R CB -1.347 28.644 30.300 -0.515 0.000 0.846 185 R HN 0.351 nan 8.270 nan 0.000 0.431 186 L N -0.603 120.307 121.223 -0.523 0.000 2.012 186 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 186 L C 2.632 179.402 176.870 -0.168 0.000 1.073 186 L CA 1.690 56.298 54.840 -0.386 0.000 0.748 186 L CB -0.671 41.154 42.059 -0.389 0.000 0.891 186 L HN 0.250 nan 8.230 nan 0.000 0.431 187 H N 0.208 119.158 119.070 -0.199 0.000 2.319 187 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 187 H C 2.161 177.474 175.328 -0.026 0.000 1.092 187 H CA 1.829 57.824 56.048 -0.088 0.000 1.302 187 H CB -0.086 29.635 29.762 -0.068 0.000 1.373 187 H HN 0.147 nan 8.280 nan 0.000 0.497 188 L N -0.889 120.318 121.223 -0.026 0.000 2.046 188 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 188 L C 2.542 179.421 176.870 0.014 0.000 1.077 188 L CA 1.132 55.951 54.840 -0.033 0.000 0.747 188 L CB -0.486 41.480 42.059 -0.155 0.000 0.896 188 L HN 0.206 nan 8.230 nan 0.000 0.432 189 V N -0.118 119.780 119.914 -0.028 0.000 2.343 189 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 189 V C 2.356 178.484 176.094 0.057 0.000 1.051 189 V CA 1.577 63.860 62.300 -0.029 0.000 1.036 189 V CB -0.390 31.240 31.823 -0.321 0.000 0.654 189 V HN 0.314 nan 8.190 nan 0.000 0.451 190 L N 1.330 122.537 121.223 -0.028 0.000 2.093 190 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 190 L C 2.319 179.204 176.870 0.026 0.000 1.085 190 L CA 2.327 57.170 54.840 0.005 0.000 0.755 190 L CB -1.364 40.671 42.059 -0.040 0.000 0.904 190 L HN 0.260 nan 8.230 nan 0.000 0.435 191 G N -0.538 108.235 108.800 -0.046 0.000 2.446 191 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 191 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 191 G C 1.541 176.556 174.900 0.192 0.000 1.168 191 G CA 1.138 46.246 45.100 0.012 0.000 0.771 191 G HN 0.423 nan 8.290 nan 0.000 0.551 192 M N 0.413 120.112 119.600 0.165 0.000 2.229 192 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 192 M C 2.716 179.118 176.300 0.171 0.000 1.063 192 M CA 1.435 56.811 55.300 0.126 0.000 1.114 192 M CB -0.441 32.179 32.600 0.033 0.000 1.387 192 M HN 0.122 nan 8.290 nan 0.000 0.420 193 T N 1.301 116.011 114.554 0.259 0.000 2.833 193 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 193 T C 1.798 176.633 174.700 0.224 0.000 1.054 193 T CA 1.019 63.297 62.100 0.297 0.000 1.135 193 T CB -0.262 68.781 68.868 0.292 0.000 0.869 193 T HN 0.331 nan 8.240 nan 0.000 0.466 194 L N -0.461 120.868 121.223 0.177 0.000 2.141 194 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 194 L C 2.134 179.069 176.870 0.108 0.000 1.094 194 L CA 1.184 56.091 54.840 0.112 0.000 0.763 194 L CB -0.480 41.596 42.059 0.028 0.000 0.908 194 L HN 0.221 nan 8.230 nan 0.000 0.437 195 F N -0.712 119.241 119.950 0.004 0.000 2.206 195 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 195 F C 2.208 178.082 175.800 0.123 0.000 1.090 195 F CA 1.039 58.975 58.000 -0.107 0.000 1.323 195 F CB -0.281 38.481 39.000 -0.397 0.000 1.028 195 F HN -0.027 nan 8.300 nan 0.000 0.492 196 L N -0.037 121.362 121.223 0.294 0.000 2.017 196 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 196 L C 1.874 178.978 176.870 0.389 0.000 1.073 196 L CA 1.876 56.896 54.840 0.300 0.000 0.745 196 L CB -0.627 41.573 42.059 0.235 0.000 0.894 196 L HN 0.102 nan 8.230 nan 0.000 0.432 197 L N -1.909 119.524 121.223 0.350 0.000 2.418 197 L HA -0.103 4.237 4.340 -0.000 0.000 0.218 197 L C 2.287 179.324 176.870 0.278 0.000 1.125 197 L CA 0.474 55.540 54.840 0.376 0.000 0.835 197 L CB -0.598 41.617 42.059 0.260 0.000 0.953 197 L HN 0.263 nan 8.230 nan 0.000 0.454 198 F N 3.078 123.078 119.950 0.082 0.000 2.048 198 F HA -0.255 4.272 4.527 -0.000 0.000 0.296 198 F C -0.345 175.416 175.800 -0.065 0.000 1.109 198 F CA 2.289 60.305 58.000 0.027 0.000 1.214 198 F CB -1.164 37.915 39.000 0.130 0.000 0.963 198 F HN 0.082 nan 8.300 nan 0.000 0.491 199 P HA -0.164 nan 4.420 nan 0.000 0.234 199 P C 0.543 177.546 177.300 -0.494 0.000 1.167 199 P CA 1.494 64.447 63.100 -0.246 0.000 0.763 199 P CB -0.523 30.924 31.700 -0.422 0.000 0.835 200 F N -0.005 120.011 119.950 0.109 0.000 2.708 200 F HA 0.211 4.738 4.527 -0.000 0.000 0.300 200 F C 1.343 177.137 175.800 -0.011 0.000 1.118 200 F CA -0.553 57.481 58.000 0.057 0.000 1.307 200 F CB 0.186 39.237 39.000 0.085 0.000 0.986 200 F HN -0.065 nan 8.300 nan 0.000 0.522 201 S N -0.153 115.535 115.700 -0.020 0.000 2.806 201 S HA 0.398 4.868 4.470 -0.000 0.000 0.306 201 S C 0.954 175.422 174.600 -0.220 0.000 1.167 201 S CA -1.025 57.121 58.200 -0.090 0.000 0.847 201 S CB 1.428 64.572 63.200 -0.093 0.000 1.216 201 S HN 0.304 nan 8.310 nan 0.000 0.532 202 R N 0.073 120.450 120.500 -0.205 0.000 2.280 202 R HA 0.164 4.504 4.340 -0.000 0.000 0.207 202 R C 1.311 177.483 176.300 -0.214 0.000 1.043 202 R CA 0.832 56.790 56.100 -0.237 0.000 1.006 202 R CB -1.015 29.147 30.300 -0.230 0.000 0.885 202 R HN 0.640 nan 8.270 nan 0.000 0.467 203 L N 1.612 122.625 121.223 -0.350 0.000 2.447 203 L HA -0.130 4.210 4.340 -0.000 0.000 0.225 203 L C 1.951 178.310 176.870 -0.851 0.000 1.148 203 L CA 0.686 55.202 54.840 -0.540 0.000 0.808 203 L CB -0.697 40.811 42.059 -0.917 0.000 0.928 203 L HN 0.286 nan 8.230 nan 0.000 0.448 204 I N -2.374 117.724 120.570 -0.787 0.000 2.700 204 I HA -0.261 3.909 4.170 -0.000 0.000 0.261 204 I C 2.561 178.487 176.117 -0.318 0.000 1.219 204 I CA 1.366 62.285 61.300 -0.635 0.000 1.463 204 I CB -1.312 35.931 38.000 -1.263 0.000 1.092 204 I HN 0.291 nan 8.210 nan 0.000 0.452 205 H N 1.590 120.457 119.070 -0.339 0.000 2.456 205 H HA -0.046 4.509 4.556 -0.000 0.000 0.296 205 H C 1.973 177.349 175.328 0.080 0.000 1.079 205 H CA 1.655 57.654 56.048 -0.082 0.000 1.322 205 H CB -0.924 28.789 29.762 -0.082 0.000 1.388 205 H HN 0.457 nan 8.280 nan 0.000 0.538 206 I N -0.166 120.172 120.570 -0.386 0.000 2.286 206 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 206 I C 2.184 178.313 176.117 0.020 0.000 1.115 206 I CA 1.436 62.555 61.300 -0.301 0.000 1.392 206 I CB -0.559 37.270 38.000 -0.286 0.000 1.065 206 I HN 0.174 nan 8.210 nan 0.000 0.418 207 W N 0.803 122.223 121.300 0.200 0.000 2.350 207 W HA -0.179 4.481 4.660 -0.000 0.000 0.289 207 W C 2.372 179.020 176.519 0.216 0.000 1.215 207 W CA 0.780 58.285 57.345 0.267 0.000 1.236 207 W CB -0.256 29.513 29.460 0.515 0.000 1.130 207 W HN -0.034 nan 8.180 nan 0.000 0.541 208 S N 0.048 116.051 115.700 0.505 0.000 2.710 208 S HA 0.032 4.502 4.470 -0.000 0.000 0.224 208 S C 0.474 175.186 174.600 0.188 0.000 0.948 208 S CA -0.304 58.111 58.200 0.360 0.000 0.949 208 S CB -0.427 63.048 63.200 0.459 0.000 0.778 208 S HN -0.004 nan 8.310 nan 0.000 0.498 209 V N 5.439 125.422 119.914 0.114 0.000 2.555 209 V HA 0.035 4.155 4.120 -0.000 0.000 0.299 209 V C -1.815 174.316 176.094 0.062 0.000 1.012 209 V CA -1.304 61.021 62.300 0.042 0.000 1.180 209 V CB 0.382 32.189 31.823 -0.028 0.000 0.887 209 V HN 0.207 nan 8.190 nan 0.000 0.476 210 P HA -0.003 nan 4.420 nan 0.000 0.238 210 P C 1.075 178.434 177.300 0.099 0.000 1.649 210 P CA 0.646 63.791 63.100 0.074 0.000 0.960 210 P CB -0.040 31.684 31.700 0.039 0.000 1.911 211 V N 0.415 120.372 119.914 0.072 0.000 2.343 211 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 211 V C 2.368 178.504 176.094 0.070 0.000 1.051 211 V CA 2.039 64.375 62.300 0.060 0.000 1.036 211 V CB -1.721 30.122 31.823 0.034 0.000 0.654 211 V HN 0.326 nan 8.190 nan 0.000 0.451 212 E N 0.063 120.307 120.200 0.074 0.000 2.267 212 E HA -0.308 4.042 4.350 -0.000 0.000 0.197 212 E C 2.075 178.729 176.600 0.090 0.000 0.998 212 E CA 1.725 58.163 56.400 0.063 0.000 0.830 212 E CB -0.962 28.771 29.700 0.056 0.000 0.751 212 E HN 0.765 nan 8.360 nan 0.000 0.491 213 Y N 1.470 121.771 120.300 0.001 0.000 2.207 213 Y HA -0.166 4.383 4.550 -0.000 0.000 0.287 213 Y C 1.896 177.784 175.900 -0.020 0.000 1.156 213 Y CA 1.460 59.561 58.100 0.002 0.000 1.182 213 Y CB 0.033 38.506 38.460 0.023 0.000 0.979 213 Y HN 0.028 nan 8.280 nan 0.000 0.521 214 L N -0.321 120.867 121.223 -0.060 0.000 2.261 214 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 214 L C 1.773 178.522 176.870 -0.202 0.000 1.114 214 L CA 1.878 56.626 54.840 -0.153 0.000 0.777 214 L CB -0.631 41.402 42.059 -0.044 0.000 0.910 214 L HN 0.434 nan 8.230 nan 0.000 0.440 215 T N -4.894 109.562 114.554 -0.164 0.000 3.170 215 T HA 0.132 4.482 4.350 -0.000 0.000 0.288 215 T C 0.632 175.233 174.700 -0.164 0.000 0.992 215 T CA -0.509 61.498 62.100 -0.155 0.000 0.909 215 T CB 0.225 69.039 68.868 -0.090 0.000 1.133 215 T HN 0.058 nan 8.240 nan 0.000 0.530 216 R N 1.915 122.300 120.500 -0.191 0.000 2.441 216 R HA 0.331 4.671 4.340 -0.000 0.000 0.284 216 R C -0.251 175.925 176.300 -0.208 0.000 1.070 216 R CA -0.609 55.410 56.100 -0.136 0.000 1.047 216 R CB 0.548 30.829 30.300 -0.033 0.000 1.016 216 R HN 0.052 nan 8.270 nan 0.000 0.477 217 K N 3.140 123.467 120.400 -0.121 0.000 2.355 217 K HA -0.065 4.255 4.320 -0.000 0.000 0.270 217 K C 0.944 177.519 176.600 -0.042 0.000 1.003 217 K CA 0.382 56.599 56.287 -0.117 0.000 0.957 217 K CB 0.333 32.812 32.500 -0.036 0.000 0.939 217 K HN 0.648 nan 8.250 nan 0.000 0.482 218 Y N 0.613 120.905 120.300 -0.015 0.000 2.114 218 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 218 Y C 1.074 176.995 175.900 0.035 0.000 1.143 218 Y CA 0.780 58.889 58.100 0.015 0.000 1.135 218 Y CB 0.394 38.859 38.460 0.009 0.000 0.980 218 Y HN 0.375 nan 8.280 nan 0.000 0.499 219 Q N 1.242 121.161 119.800 0.199 0.000 2.279 219 Q HA 0.333 4.672 4.340 -0.000 0.000 0.256 219 Q C -0.996 175.053 176.000 0.080 0.000 0.937 219 Q CA 0.176 56.048 55.803 0.115 0.000 0.933 219 Q CB 1.491 30.277 28.738 0.081 0.000 1.189 219 Q HN 0.337 nan 8.270 nan 0.000 0.417 220 L N 2.247 123.511 121.223 0.069 0.000 2.341 220 L HA 0.648 4.988 4.340 -0.000 0.000 0.278 220 L C -0.475 176.415 176.870 0.033 0.000 1.005 220 L CA -1.023 53.846 54.840 0.048 0.000 0.818 220 L CB 1.876 43.965 42.059 0.050 0.000 1.259 220 L HN 0.187 nan 8.230 nan 0.000 0.418 221 V N 3.312 123.240 119.914 0.023 0.000 2.638 221 V HA 0.483 4.603 4.120 -0.000 0.000 0.306 221 V C -0.295 175.805 176.094 0.011 0.000 1.052 221 V CA -0.695 61.616 62.300 0.018 0.000 0.885 221 V CB 2.378 34.213 31.823 0.019 0.000 0.999 221 V HN 0.688 nan 8.190 nan 0.000 0.424 222 R N 2.541 123.046 120.500 0.008 0.000 2.338 222 R HA 0.759 5.099 4.340 -0.000 0.000 0.317 222 R C 0.049 176.359 176.300 0.017 0.000 0.968 222 R CA -0.344 55.757 56.100 0.001 0.000 0.849 222 R CB 1.987 32.279 30.300 -0.012 0.000 1.128 222 R HN 0.864 nan 8.270 nan 0.000 0.448 223 A N 3.217 126.053 122.820 0.027 0.000 2.296 223 A HA 0.273 4.593 4.320 -0.000 0.000 0.264 223 A C 0.091 177.717 177.584 0.070 0.000 1.097 223 A CA -0.446 51.618 52.037 0.045 0.000 0.811 223 A CB 0.350 19.382 19.000 0.053 0.000 1.072 223 A HN 0.705 nan 8.150 nan 0.000 0.495 224 R N 0.015 120.553 120.500 0.062 0.000 2.585 224 R HA 0.304 4.644 4.340 -0.000 0.000 0.275 224 R C -0.275 176.098 176.300 0.122 0.000 1.018 224 R CA 0.715 56.855 56.100 0.066 0.000 1.072 224 R CB 0.054 30.374 30.300 0.033 0.000 0.953 224 R HN 0.876 nan 8.270 nan 0.000 0.419 225 H N 0.000 119.068 119.070 -0.003 0.000 2.539 225 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 225 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 225 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 225 H HN 0.000 nan 8.280 nan 0.000 0.496