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 1vpx_1_L DATA FIRST_RESID -1 DATA SEQUENCE HHMKIFLDTA NLEEIKKGVE WGIVDGVTTN PTLIXXXXXX FKQRVKEICD DATA SEQUENCE LVKGPVSAEV VSLDYEGMVR EARELAQISE YVVIKIPMTP DGIKAVKTLS DATA SEQUENCE AEGIKTNVTL VFSPAQAILA AKAGATYVSP FVGRMDDLSN DGMRMLGEIV DATA SEQUENCE EIYNNYGFET EIIAASIRHP MHVVEAALMG VDIVTMPFAV LEKLFKHPMT DATA SEQUENCE DLGIERFMED 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.431 175.328 0.172 0.000 0.993 -1 H CA 0.000 56.129 56.048 0.134 0.000 1.023 -1 H CB 0.000 29.826 29.762 0.107 0.000 1.292 0 H N 1.625 120.359 119.070 -0.561 0.000 3.016 0 H HA -0.045 4.512 4.556 0.001 0.000 0.345 0 H C 0.699 175.920 175.328 -0.178 0.000 1.066 0 H CA 0.574 56.386 56.048 -0.394 0.000 1.390 0 H CB 0.694 30.134 29.762 -0.537 0.000 1.344 0 H HN 0.305 nan 8.280 nan 0.000 0.605 1 M N 2.630 122.204 119.600 -0.044 0.000 2.238 1 M HA 0.025 4.505 4.480 0.001 0.000 0.350 1 M C -0.534 175.762 176.300 -0.006 0.000 1.321 1 M CA 0.083 55.362 55.300 -0.034 0.000 1.097 1 M CB 0.209 32.766 32.600 -0.072 0.000 1.713 1 M HN 0.385 nan 8.290 nan 0.000 0.455 2 K N 4.740 125.121 120.400 -0.030 0.000 2.110 2 K HA 0.593 4.914 4.320 0.001 0.000 0.263 2 K C -1.087 175.445 176.600 -0.113 0.000 0.975 2 K CA -0.077 56.192 56.287 -0.030 0.000 0.895 2 K CB 1.297 33.767 32.500 -0.050 0.000 1.060 2 K HN 0.603 nan 8.250 nan 0.000 0.448 3 I N 4.060 124.640 120.570 0.017 0.000 2.389 3 I HA 0.331 4.502 4.170 0.001 0.000 0.288 3 I C -0.879 175.408 176.117 0.283 0.000 0.999 3 I CA -0.754 60.572 61.300 0.043 0.000 1.129 3 I CB 0.723 38.764 38.000 0.070 0.000 1.288 3 I HN 0.297 nan 8.210 nan 0.000 0.444 4 F N 5.830 125.772 119.950 -0.014 0.000 2.440 4 F HA 0.544 5.072 4.527 0.001 0.000 0.328 4 F C 0.144 175.949 175.800 0.009 0.000 1.070 4 F CA -1.422 56.565 58.000 -0.022 0.000 1.011 4 F CB 1.089 40.043 39.000 -0.077 0.000 1.226 4 F HN 0.136 nan 8.300 nan 0.000 0.491 5 L N 2.152 123.499 121.223 0.207 0.000 2.295 5 L HA 0.321 4.662 4.340 0.001 0.000 0.285 5 L C -0.228 176.702 176.870 0.100 0.000 1.035 5 L CA -0.674 54.259 54.840 0.156 0.000 0.806 5 L CB 1.072 43.227 42.059 0.160 0.000 1.214 5 L HN 0.412 nan 8.230 nan 0.000 0.426 6 D N 2.651 123.105 120.400 0.091 0.000 2.435 6 D HA 0.187 4.828 4.640 0.001 0.000 0.230 6 D C -0.075 176.261 176.300 0.060 0.000 1.215 6 D CA 0.497 54.531 54.000 0.057 0.000 0.947 6 D CB 0.961 41.785 40.800 0.040 0.000 1.048 6 D HN 0.429 nan 8.370 nan 0.000 0.512 7 T N -0.553 114.022 114.554 0.035 0.000 2.775 7 T HA 0.475 4.826 4.350 0.001 0.000 0.320 7 T C -0.818 173.873 174.700 -0.014 0.000 1.597 7 T CA -0.363 61.747 62.100 0.017 0.000 1.022 7 T CB 1.418 70.296 68.868 0.016 0.000 1.485 7 T HN 0.094 nan 8.240 nan 0.000 0.494 8 A N 2.269 125.076 122.820 -0.023 0.000 2.545 8 A HA 0.392 4.713 4.320 0.001 0.000 0.263 8 A C 0.430 177.975 177.584 -0.064 0.000 1.202 8 A CA -0.185 51.824 52.037 -0.047 0.000 0.959 8 A CB -0.066 18.916 19.000 -0.030 0.000 1.124 8 A HN 0.594 nan 8.150 nan 0.000 0.543 9 N N 0.851 119.506 118.700 -0.076 0.000 2.430 9 N HA 0.315 5.056 4.740 0.001 0.000 0.265 9 N C 0.985 176.408 175.510 -0.145 0.000 1.100 9 N CA 0.604 53.589 53.050 -0.108 0.000 0.961 9 N CB 1.214 39.626 38.487 -0.126 0.000 1.075 9 N HN 0.264 nan 8.380 nan 0.000 0.478 10 L N 2.979 124.125 121.223 -0.130 0.000 2.240 10 L HA 0.059 4.400 4.340 0.001 0.000 0.211 10 L C 2.473 179.241 176.870 -0.171 0.000 1.106 10 L CA 2.208 56.967 54.840 -0.135 0.000 0.793 10 L CB -2.077 39.919 42.059 -0.104 0.000 0.927 10 L HN 0.787 nan 8.230 nan 0.000 0.446 11 E N 1.155 121.240 120.200 -0.192 0.000 2.047 11 E HA -0.265 4.085 4.350 0.001 0.000 0.191 11 E C 1.963 178.348 176.600 -0.360 0.000 0.987 11 E CA 1.246 57.508 56.400 -0.231 0.000 0.799 11 E CB -0.793 nan 29.700 nan 0.000 0.752 11 E HN 0.957 nan 8.360 nan 0.000 0.449 12 E N 0.149 120.053 120.200 -0.493 0.000 2.150 12 E HA -0.091 4.259 4.350 0.001 0.000 0.193 12 E C 2.296 178.592 176.600 -0.508 0.000 0.985 12 E CA 1.320 57.174 56.400 -0.910 0.000 0.814 12 E CB -0.494 28.352 29.700 -1.423 0.000 0.752 12 E HN 0.577 nan 8.360 nan 0.000 0.466 13 I N 1.925 122.325 120.570 -0.282 0.000 2.252 13 I HA -0.232 3.939 4.170 0.001 0.000 0.245 13 I C 3.051 179.074 176.117 -0.155 0.000 1.102 13 I CA 1.881 63.092 61.300 -0.148 0.000 1.385 13 I CB -0.638 37.289 38.000 -0.121 0.000 1.064 13 I HN 0.205 nan 8.210 nan 0.000 0.414 14 K N 1.262 121.543 120.400 -0.198 0.000 2.063 14 K HA -0.236 4.084 4.320 0.001 0.000 0.208 14 K C 2.098 178.536 176.600 -0.269 0.000 1.048 14 K CA 2.054 58.224 56.287 -0.194 0.000 0.928 14 K CB -0.875 nan 32.500 nan 0.000 0.713 14 K HN 0.291 nan 8.250 nan 0.000 0.442 15 K N -0.660 119.507 120.400 -0.388 0.000 2.057 15 K HA -0.016 4.305 4.320 0.001 0.000 0.207 15 K C 2.558 178.735 176.600 -0.706 0.000 1.049 15 K CA 1.276 57.140 56.287 -0.705 0.000 0.931 15 K CB -0.586 31.454 32.500 -0.765 0.000 0.714 15 K HN 0.451 nan 8.250 nan 0.000 0.440 16 G N 0.405 109.097 108.800 -0.180 0.000 2.469 16 G HA2 -0.264 3.697 3.960 0.001 0.000 0.219 16 G HA3 -0.264 3.697 3.960 0.001 0.000 0.219 16 G C 1.500 176.486 174.900 0.143 0.000 1.150 16 G CA 1.435 46.659 45.100 0.205 0.000 0.763 16 G HN 0.305 nan 8.290 nan 0.000 0.561 17 V N -1.938 117.978 119.914 0.002 0.000 2.488 17 V HA 0.051 4.172 4.120 0.001 0.000 0.246 17 V C 2.218 178.316 176.094 0.007 0.000 1.046 17 V CA 2.017 64.325 62.300 0.013 0.000 1.053 17 V CB -0.575 31.228 31.823 -0.032 0.000 0.679 17 V HN 0.391 nan 8.190 nan 0.000 0.458 18 E N -0.281 119.861 120.200 -0.096 0.000 2.097 18 E HA -0.211 4.140 4.350 0.001 0.000 0.196 18 E C 1.953 178.584 176.600 0.052 0.000 1.000 18 E CA 1.978 58.316 56.400 -0.103 0.000 0.804 18 E CB -0.222 29.315 29.700 -0.271 0.000 0.740 18 E HN 0.791 nan 8.360 nan 0.000 0.454 19 W N -0.126 121.240 121.300 0.110 0.000 2.678 19 W HA 0.109 4.770 4.660 0.001 0.000 0.256 19 W C 1.353 177.941 176.519 0.115 0.000 1.280 19 W CA 1.203 58.637 57.345 0.150 0.000 1.345 19 W CB -0.403 29.214 29.460 0.262 0.000 1.118 19 W HN 0.198 nan 8.180 nan 0.000 0.629 20 G N 0.843 109.816 108.800 0.289 0.000 2.198 20 G HA2 -0.317 3.643 3.960 0.001 0.000 0.257 20 G HA3 -0.317 3.643 3.960 0.001 0.000 0.257 20 G C 0.518 175.529 174.900 0.185 0.000 1.042 20 G CA 0.358 45.569 45.100 0.184 0.000 0.791 20 G HN 0.360 nan 8.290 nan 0.000 0.502 21 I N -1.107 119.607 120.570 0.240 0.000 4.456 21 I HA 0.223 4.393 4.170 0.001 0.000 0.329 21 I C 0.621 176.855 176.117 0.195 0.000 1.313 21 I CA 0.185 61.607 61.300 0.203 0.000 1.205 21 I CB 1.137 39.282 38.000 0.243 0.000 1.179 21 I HN 0.045 nan 8.210 nan 0.000 0.419 22 V N 2.195 122.235 119.914 0.209 0.000 2.370 22 V HA 0.184 4.304 4.120 0.001 0.000 0.279 22 V C 0.116 176.290 176.094 0.133 0.000 1.029 22 V CA -0.263 62.150 62.300 0.188 0.000 0.870 22 V CB 1.332 33.269 31.823 0.190 0.000 0.984 22 V HN 0.172 nan 8.190 nan 0.000 0.451 23 D N 3.404 123.918 120.400 0.189 0.000 2.389 23 D HA 0.280 4.921 4.640 0.001 0.000 0.206 23 D C 0.740 177.029 176.300 -0.018 0.000 1.055 23 D CA 0.792 54.890 54.000 0.164 0.000 0.856 23 D CB 1.832 42.819 40.800 0.313 0.000 0.957 23 D HN 0.706 nan 8.370 nan 0.000 0.509 24 G N -0.167 108.532 108.800 -0.168 0.000 2.488 24 G HA2 0.457 4.418 3.960 0.001 0.000 0.301 24 G HA3 0.457 4.418 3.960 0.001 0.000 0.301 24 G C -1.871 172.713 174.900 -0.527 0.000 1.339 24 G CA -0.424 44.216 45.100 -0.766 0.000 0.803 24 G HN -0.056 nan 8.290 nan 0.000 0.482 25 V N 0.303 119.873 119.914 -0.573 0.000 2.808 25 V HA 0.755 4.876 4.120 0.001 0.000 0.308 25 V C -0.191 175.781 176.094 -0.203 0.000 1.099 25 V CA -0.412 61.741 62.300 -0.245 0.000 0.920 25 V CB 2.005 33.721 31.823 -0.177 0.000 1.014 25 V HN 1.292 nan 8.190 nan 0.000 0.425 26 T N -0.257 114.268 114.554 -0.049 0.000 2.829 26 T HA 0.751 5.102 4.350 0.001 0.000 0.280 26 T C -0.437 174.265 174.700 0.003 0.000 0.999 26 T CA -0.610 61.486 62.100 -0.008 0.000 0.983 26 T CB 1.853 70.751 68.868 0.051 0.000 0.968 26 T HN 0.641 nan 8.240 nan 0.000 0.446 27 T N 2.188 116.750 114.554 0.013 0.000 2.907 27 T HA 0.721 5.072 4.350 0.001 0.000 0.290 27 T C -1.399 173.355 174.700 0.090 0.000 1.066 27 T CA -0.741 61.375 62.100 0.027 0.000 1.012 27 T CB 1.308 70.159 68.868 -0.029 0.000 1.184 27 T HN 1.021 nan 8.240 nan 0.000 0.522 28 N N 1.267 120.039 118.700 0.119 0.000 2.710 28 N HA 0.322 5.063 4.740 0.001 0.000 0.257 28 N C -2.822 172.813 175.510 0.210 0.000 1.327 28 N CA -1.339 51.813 53.050 0.170 0.000 0.861 28 N CB 1.551 40.114 38.487 0.127 0.000 1.532 28 N HN 0.159 nan 8.380 nan 0.000 0.499 29 P HA -0.074 nan 4.420 nan 0.000 0.219 29 P C 1.076 178.448 177.300 0.120 0.000 1.146 29 P CA 1.837 65.047 63.100 0.184 0.000 0.808 29 P CB 0.088 31.798 31.700 0.017 0.000 0.779 30 T N 0.273 114.882 114.554 0.092 0.000 2.595 30 T HA -0.145 4.205 4.350 0.001 0.000 0.264 30 T C 1.699 176.441 174.700 0.070 0.000 1.058 30 T CA 1.125 63.267 62.100 0.070 0.000 1.166 30 T CB -1.265 67.642 68.868 0.065 0.000 0.863 30 T HN 0.092 nan 8.240 nan 0.000 0.415 31 L N 0.105 121.372 121.223 0.073 0.000 2.556 31 L HA 0.013 4.353 4.340 0.001 0.000 0.230 31 L C 0.608 177.509 176.870 0.053 0.000 1.163 31 L CA 0.634 55.507 54.840 0.056 0.000 0.819 31 L CB -0.724 41.364 42.059 0.049 0.000 0.939 31 L HN 0.272 nan 8.230 nan 0.000 0.452 40 K N 0.796 121.299 120.400 0.171 0.000 2.032 40 K HA -0.326 3.995 4.320 0.001 0.000 0.218 40 K C 2.063 178.623 176.600 -0.067 0.000 1.054 40 K CA 3.141 59.445 56.287 0.028 0.000 0.941 40 K CB -0.822 31.751 32.500 0.122 0.000 0.720 40 K HN 0.596 nan 8.250 nan 0.000 0.449 41 Q N 1.419 121.208 119.800 -0.018 0.000 2.112 41 Q HA -0.239 4.101 4.340 0.001 0.000 0.206 41 Q C 2.009 177.966 176.000 -0.071 0.000 0.987 41 Q CA 2.250 58.034 55.803 -0.032 0.000 0.858 41 Q CB -0.604 28.129 28.738 -0.008 0.000 0.905 41 Q HN 0.206 nan 8.270 nan 0.000 0.420 42 R N -0.047 120.391 120.500 -0.102 0.000 2.075 42 R HA -0.002 4.339 4.340 0.001 0.000 0.232 42 R C 2.271 178.457 176.300 -0.190 0.000 1.126 42 R CA 1.561 57.581 56.100 -0.132 0.000 0.963 42 R CB -0.963 29.261 30.300 -0.126 0.000 0.858 42 R HN 0.414 nan 8.270 nan 0.000 0.435 43 V N 0.895 120.625 119.914 -0.306 0.000 2.324 43 V HA -0.301 3.820 4.120 0.001 0.000 0.250 43 V C 2.484 178.487 176.094 -0.151 0.000 1.060 43 V CA 2.302 64.428 62.300 -0.289 0.000 1.042 43 V CB -0.742 30.836 31.823 -0.408 0.000 0.650 43 V HN 0.383 nan 8.190 nan 0.000 0.450 44 K N -0.352 119.980 120.400 -0.114 0.000 2.026 44 K HA -0.213 4.107 4.320 0.001 0.000 0.208 44 K C 2.107 178.676 176.600 -0.051 0.000 1.048 44 K CA 2.020 58.272 56.287 -0.059 0.000 0.929 44 K CB -0.479 31.996 32.500 -0.042 0.000 0.713 44 K HN 0.755 nan 8.250 nan 0.000 0.439 45 E N -0.215 119.946 120.200 -0.066 0.000 2.110 45 E HA -0.081 4.270 4.350 0.001 0.000 0.193 45 E C 2.070 178.629 176.600 -0.069 0.000 0.988 45 E CA 1.803 58.168 56.400 -0.060 0.000 0.804 45 E CB -0.231 29.432 29.700 -0.061 0.000 0.745 45 E HN 0.489 nan 8.360 nan 0.000 0.458 46 I N 0.200 120.716 120.570 -0.090 0.000 2.252 46 I HA -0.313 3.857 4.170 0.001 0.000 0.245 46 I C 2.368 178.429 176.117 -0.093 0.000 1.102 46 I CA 0.507 61.747 61.300 -0.101 0.000 1.385 46 I CB -0.235 37.691 38.000 -0.123 0.000 1.064 46 I HN 0.265 nan 8.210 nan 0.000 0.414 47 C N 1.080 120.344 119.300 -0.061 0.000 2.413 47 C HA -0.255 4.206 4.460 0.001 0.000 0.276 47 C C 3.064 178.064 174.990 0.017 0.000 1.236 47 C CA 1.660 60.679 59.018 0.002 0.000 1.735 47 C CB -1.639 26.156 27.740 0.091 0.000 2.031 47 C HN 0.662 nan 8.230 nan 0.000 0.474 48 D N -0.611 119.798 120.400 0.014 0.000 2.149 48 D HA -0.145 4.495 4.640 0.001 0.000 0.198 48 D C 1.923 178.206 176.300 -0.029 0.000 0.990 48 D CA 1.534 55.543 54.000 0.015 0.000 0.839 48 D CB -0.377 nan 40.800 nan 0.000 0.948 48 D HN 0.531 nan 8.370 nan 0.000 0.460 49 L N -0.691 120.496 121.223 -0.061 0.000 2.049 49 L HA 0.047 4.388 4.340 0.001 0.000 0.203 49 L C 2.735 179.543 176.870 -0.105 0.000 1.074 49 L CA 0.870 55.663 54.840 -0.079 0.000 0.749 49 L CB 0.106 42.112 42.059 -0.088 0.000 0.907 49 L HN 0.249 nan 8.230 nan 0.000 0.439 50 V N 0.581 120.409 119.914 -0.143 0.000 2.788 50 V HA -0.047 4.074 4.120 0.001 0.000 0.251 50 V C 1.389 177.315 176.094 -0.280 0.000 1.068 50 V CA 1.195 63.386 62.300 -0.181 0.000 1.090 50 V CB -0.458 31.248 31.823 -0.196 0.000 0.710 50 V HN 0.590 nan 8.190 nan 0.000 0.467 51 K N -0.103 120.064 120.400 -0.388 0.000 3.311 51 K HA -0.075 4.246 4.320 0.001 0.000 0.270 51 K C 0.359 176.309 176.600 -1.083 0.000 0.927 51 K CA 1.423 57.256 56.287 -0.756 0.000 0.706 51 K CB -2.509 29.829 32.500 -0.270 0.000 1.418 51 K HN 1.581 nan 8.250 nan 0.000 0.459 52 G N -1.093 107.067 108.800 -1.066 0.000 2.606 52 G HA2 0.724 4.685 3.960 0.001 0.000 0.300 52 G HA3 0.724 4.685 3.960 0.001 0.000 0.300 52 G C -3.336 171.308 174.900 -0.427 0.000 1.360 52 G CA -0.279 44.442 45.100 -0.631 0.000 0.783 52 G HN 0.243 nan 8.290 nan 0.000 0.484 53 P HA 0.334 nan 4.420 nan 0.000 0.267 53 P C -0.458 176.603 177.300 -0.399 0.000 1.209 53 P CA -0.084 62.888 63.100 -0.213 0.000 0.763 53 P CB 1.136 32.733 31.700 -0.171 0.000 0.816 54 V N 3.638 123.441 119.914 -0.185 0.000 2.349 54 V HA 0.238 4.358 4.120 0.001 0.000 0.284 54 V C 0.368 176.407 176.094 -0.092 0.000 1.014 54 V CA -0.568 61.623 62.300 -0.181 0.000 0.826 54 V CB 1.239 32.986 31.823 -0.127 0.000 1.009 54 V HN 0.586 nan 8.190 nan 0.000 0.431 55 S N 4.055 119.700 115.700 -0.093 0.000 2.523 55 S HA 0.838 5.309 4.470 0.001 0.000 0.275 55 S C -0.129 174.483 174.600 0.021 0.000 1.281 55 S CA -0.104 58.095 58.200 -0.000 0.000 1.050 55 S CB 1.595 64.809 63.200 0.025 0.000 0.937 55 S HN 1.282 nan 8.310 nan 0.000 0.492 56 A N 3.174 126.034 122.820 0.066 0.000 2.422 56 A HA 0.646 4.967 4.320 0.001 0.000 0.302 56 A C -0.363 177.333 177.584 0.186 0.000 1.041 56 A CA -1.057 51.052 52.037 0.121 0.000 0.708 56 A CB 1.030 20.073 19.000 0.071 0.000 1.257 56 A HN 0.898 nan 8.150 nan 0.000 0.414 57 E N 1.193 121.538 120.200 0.242 0.000 2.319 57 E HA 0.498 4.849 4.350 0.001 0.000 0.268 57 E C 0.010 176.693 176.600 0.138 0.000 1.050 57 E CA -0.864 55.635 56.400 0.165 0.000 0.878 57 E CB 1.308 31.085 29.700 0.128 0.000 1.066 57 E HN 0.516 nan 8.360 nan 0.000 0.406 58 V N -0.045 119.913 119.914 0.074 0.000 2.997 58 V HA 0.126 4.246 4.120 0.001 0.000 0.311 58 V C 0.993 177.076 176.094 -0.018 0.000 1.066 58 V CA -0.773 61.542 62.300 0.026 0.000 1.039 58 V CB 1.325 33.163 31.823 0.024 0.000 1.081 58 V HN 0.628 nan 8.190 nan 0.000 0.467 59 V N 1.140 121.023 119.914 -0.052 0.000 2.302 59 V HA -0.043 4.077 4.120 0.001 0.000 0.243 59 V C 1.712 177.787 176.094 -0.032 0.000 1.036 59 V CA 2.070 64.333 62.300 -0.062 0.000 1.020 59 V CB 0.400 32.171 31.823 -0.085 0.000 0.657 59 V HN 1.033 nan 8.190 nan 0.000 0.453 60 S N -1.057 114.627 115.700 -0.027 0.000 2.593 60 S HA 0.280 4.750 4.470 0.001 0.000 0.269 60 S C 0.495 175.094 174.600 -0.003 0.000 1.334 60 S CA -0.246 57.944 58.200 -0.018 0.000 1.015 60 S CB 0.904 64.089 63.200 -0.025 0.000 0.912 60 S HN 0.281 nan 8.310 nan 0.000 0.541 61 L N 1.448 122.674 121.223 0.004 0.000 2.672 61 L HA 0.272 4.612 4.340 0.001 0.000 0.236 61 L C 0.056 176.946 176.870 0.034 0.000 1.092 61 L CA -0.201 54.650 54.840 0.019 0.000 0.887 61 L CB 0.019 42.088 42.059 0.016 0.000 1.168 61 L HN 0.681 nan 8.230 nan 0.000 0.502 62 D N -1.837 118.579 120.400 0.028 0.000 2.339 62 D HA -0.066 4.575 4.640 0.001 0.000 0.245 62 D C 1.014 177.352 176.300 0.064 0.000 1.115 62 D CA -0.433 53.598 54.000 0.052 0.000 0.917 62 D CB 0.652 41.474 40.800 0.037 0.000 1.192 62 D HN 0.071 nan 8.370 nan 0.000 0.428 63 Y N 1.219 121.521 120.300 0.002 0.000 2.128 63 Y HA -0.259 4.292 4.550 0.001 0.000 0.284 63 Y C 1.665 177.567 175.900 0.004 0.000 1.154 63 Y CA 2.031 60.133 58.100 0.003 0.000 1.149 63 Y CB -0.232 38.230 38.460 0.002 0.000 0.976 63 Y HN 0.471 nan 8.280 nan 0.000 0.505 64 E N 0.093 120.137 120.200 -0.260 0.000 2.031 64 E HA -0.100 4.251 4.350 0.001 0.000 0.193 64 E C 2.533 178.992 176.600 -0.234 0.000 0.994 64 E CA 1.499 57.711 56.400 -0.315 0.000 0.800 64 E CB -1.105 28.541 29.700 -0.091 0.000 0.752 64 E HN 0.585 nan 8.360 nan 0.000 0.447 65 G N 0.264 108.988 108.800 -0.127 0.000 2.422 65 G HA2 -0.255 3.705 3.960 0.001 0.000 0.218 65 G HA3 -0.255 3.705 3.960 0.001 0.000 0.218 65 G C 1.580 176.425 174.900 -0.091 0.000 1.146 65 G CA 0.894 45.942 45.100 -0.087 0.000 0.769 65 G HN 0.104 nan 8.290 nan 0.000 0.547 66 M N -0.015 119.527 119.600 -0.097 0.000 2.086 66 M HA -0.080 4.400 4.480 0.001 0.000 0.261 66 M C 2.699 178.942 176.300 -0.096 0.000 1.067 66 M CA 1.088 56.348 55.300 -0.068 0.000 1.116 66 M CB -0.292 32.292 32.600 -0.027 0.000 1.348 66 M HN 0.136 nan 8.290 nan 0.000 0.407 67 V N -0.158 119.633 119.914 -0.205 0.000 2.307 67 V HA -0.266 3.855 4.120 0.001 0.000 0.245 67 V C 2.414 178.435 176.094 -0.121 0.000 1.045 67 V CA 1.711 63.893 62.300 -0.196 0.000 1.024 67 V CB -0.838 30.758 31.823 -0.378 0.000 0.651 67 V HN 0.465 nan 8.190 nan 0.000 0.449 68 R N 0.094 120.516 120.500 -0.130 0.000 2.112 68 R HA -0.250 4.091 4.340 0.001 0.000 0.242 68 R C 2.296 178.569 176.300 -0.044 0.000 1.137 68 R CA 2.448 58.501 56.100 -0.078 0.000 0.944 68 R CB -0.254 30.001 30.300 -0.075 0.000 0.857 68 R HN 0.643 nan 8.270 nan 0.000 0.435 69 E N -0.574 119.603 120.200 -0.039 0.000 2.107 69 E HA -0.103 4.247 4.350 0.001 0.000 0.191 69 E C 1.955 178.560 176.600 0.009 0.000 0.982 69 E CA 0.875 57.268 56.400 -0.012 0.000 0.809 69 E CB -0.086 29.606 29.700 -0.014 0.000 0.756 69 E HN 0.434 nan 8.360 nan 0.000 0.459 70 A N 1.660 124.481 122.820 0.001 0.000 1.908 70 A HA -0.233 4.088 4.320 0.001 0.000 0.218 70 A C 2.062 179.655 177.584 0.016 0.000 1.181 70 A CA 1.458 53.507 52.037 0.019 0.000 0.627 70 A CB -0.430 18.577 19.000 0.012 0.000 0.818 70 A HN 0.085 nan 8.150 nan 0.000 0.445 71 R N -0.340 120.159 120.500 -0.001 0.000 2.096 71 R HA -0.128 4.212 4.340 0.001 0.000 0.235 71 R C 2.126 178.430 176.300 0.006 0.000 1.127 71 R CA 1.549 57.648 56.100 -0.001 0.000 0.968 71 R CB -0.327 29.965 30.300 -0.013 0.000 0.861 71 R HN 0.713 nan 8.270 nan 0.000 0.440 72 E N 0.739 120.945 120.200 0.010 0.000 2.047 72 E HA -0.156 4.195 4.350 0.001 0.000 0.191 72 E C 2.126 178.747 176.600 0.034 0.000 0.987 72 E CA 0.919 57.330 56.400 0.018 0.000 0.799 72 E CB -0.111 29.602 29.700 0.020 0.000 0.752 72 E HN 0.290 nan 8.360 nan 0.000 0.449 73 L N 0.755 122.008 121.223 0.050 0.000 2.083 73 L HA -0.151 4.189 4.340 0.001 0.000 0.209 73 L C 2.608 179.501 176.870 0.040 0.000 1.083 73 L CA 0.826 55.706 54.840 0.067 0.000 0.752 73 L CB -0.481 41.637 42.059 0.099 0.000 0.899 73 L HN 0.150 nan 8.230 nan 0.000 0.433 74 A N 0.465 123.304 122.820 0.031 0.000 1.972 74 A HA -0.244 4.077 4.320 0.001 0.000 0.219 74 A C 2.175 179.761 177.584 0.003 0.000 1.169 74 A CA 1.615 53.663 52.037 0.019 0.000 0.635 74 A CB -0.500 18.510 19.000 0.016 0.000 0.810 74 A HN 0.662 nan 8.150 nan 0.000 0.446 75 Q N -0.440 119.362 119.800 0.004 0.000 2.437 75 Q HA -0.013 4.328 4.340 0.001 0.000 0.210 75 Q C 1.706 177.701 176.000 -0.008 0.000 0.972 75 Q CA 1.164 56.964 55.803 -0.005 0.000 0.903 75 Q CB -0.569 28.168 28.738 -0.003 0.000 0.967 75 Q HN 0.673 nan 8.270 nan 0.000 0.486 76 I N 0.473 121.041 120.570 -0.002 0.000 2.226 76 I HA -0.141 4.030 4.170 0.001 0.000 0.245 76 I C 1.116 177.222 176.117 -0.018 0.000 1.100 76 I CA 0.813 62.108 61.300 -0.008 0.000 1.374 76 I CB 0.235 38.230 38.000 -0.008 0.000 1.057 76 I HN 0.150 nan 8.210 nan 0.000 0.413 77 S N -0.953 114.733 115.700 -0.024 0.000 2.558 77 S HA 0.134 4.605 4.470 0.001 0.000 0.277 77 S C 0.278 174.826 174.600 -0.086 0.000 1.143 77 S CA -0.663 57.508 58.200 -0.049 0.000 0.865 77 S CB 1.146 64.348 63.200 0.002 0.000 1.102 77 S HN 0.355 nan 8.310 nan 0.000 0.454 78 E N 1.859 121.936 120.200 -0.205 0.000 2.265 78 E HA -0.150 4.201 4.350 0.001 0.000 0.196 78 E C 0.466 176.938 176.600 -0.213 0.000 0.996 78 E CA 1.602 57.849 56.400 -0.254 0.000 0.832 78 E CB -0.416 29.061 29.700 -0.371 0.000 0.756 78 E HN 0.705 nan 8.360 nan 0.000 0.491 79 Y N 0.664 120.958 120.300 -0.010 0.000 2.544 79 Y HA 0.161 4.712 4.550 0.001 0.000 0.286 79 Y C 1.070 176.960 175.900 -0.017 0.000 1.141 79 Y CA -0.509 57.582 58.100 -0.016 0.000 1.299 79 Y CB 0.055 38.490 38.460 -0.041 0.000 1.030 79 Y HN -0.028 nan 8.280 nan 0.000 0.543 80 V N 1.641 121.620 119.914 0.107 0.000 2.585 80 V HA 0.184 4.305 4.120 0.001 0.000 0.296 80 V C -0.182 175.964 176.094 0.086 0.000 1.035 80 V CA -0.265 62.075 62.300 0.065 0.000 1.084 80 V CB 0.570 32.413 31.823 0.034 0.000 0.953 80 V HN -0.081 nan 8.190 nan 0.000 0.483 81 V N 8.105 128.074 119.914 0.093 0.000 2.495 81 V HA 0.464 4.584 4.120 0.001 0.000 0.298 81 V C -0.174 175.992 176.094 0.119 0.000 1.031 81 V CA -0.677 61.708 62.300 0.142 0.000 0.871 81 V CB 1.739 33.693 31.823 0.219 0.000 0.988 81 V HN 0.748 nan 8.190 nan 0.000 0.432 82 I N 4.589 125.231 120.570 0.120 0.000 2.325 82 I HA 0.273 4.444 4.170 0.001 0.000 0.291 82 I C 0.611 176.799 176.117 0.119 0.000 1.019 82 I CA 0.122 61.486 61.300 0.107 0.000 1.302 82 I CB 0.779 38.830 38.000 0.085 0.000 1.401 82 I HN 0.447 nan 8.210 nan 0.000 0.485 83 K N 6.547 127.017 120.400 0.117 0.000 2.349 83 K HA 0.385 4.705 4.320 0.001 0.000 0.288 83 K C -0.780 175.878 176.600 0.096 0.000 1.058 83 K CA -0.178 56.178 56.287 0.116 0.000 0.953 83 K CB 0.587 33.159 32.500 0.121 0.000 0.997 83 K HN 0.398 nan 8.250 nan 0.000 0.477 84 I N 6.458 127.082 120.570 0.089 0.000 2.436 84 I HA 0.280 4.451 4.170 0.001 0.000 0.289 84 I C -2.231 173.918 176.117 0.053 0.000 1.010 84 I CA -3.037 58.304 61.300 0.069 0.000 1.098 84 I CB 1.469 39.512 38.000 0.070 0.000 1.266 84 I HN 0.396 nan 8.210 nan 0.000 0.434 85 P HA 0.120 nan 4.420 nan 0.000 0.275 85 P C -0.272 177.034 177.300 0.009 0.000 1.228 85 P CA -0.633 62.476 63.100 0.014 0.000 0.786 85 P CB 0.728 32.437 31.700 0.016 0.000 0.927 86 M N 3.932 123.523 119.600 -0.016 0.000 2.685 86 M HA 0.166 4.646 4.480 0.001 0.000 0.316 86 M C -0.526 175.776 176.300 0.004 0.000 1.523 86 M CA 0.633 55.926 55.300 -0.012 0.000 1.472 86 M CB -1.573 31.004 32.600 -0.039 0.000 1.525 86 M HN 0.450 nan 8.290 nan 0.000 0.471 87 T N 2.335 116.897 114.554 0.012 0.000 2.864 87 T HA 0.627 4.977 4.350 0.001 0.000 0.299 87 T C -2.450 172.258 174.700 0.013 0.000 1.166 87 T CA -1.506 60.603 62.100 0.015 0.000 1.007 87 T CB 1.367 70.248 68.868 0.021 0.000 1.219 87 T HN 0.200 nan 8.240 nan 0.000 0.506 88 P HA -0.126 nan 4.420 nan 0.000 0.215 88 P C 1.116 178.415 177.300 -0.001 0.000 1.163 88 P CA 1.286 64.383 63.100 -0.005 0.000 0.894 88 P CB -0.034 31.661 31.700 -0.009 0.000 0.791 89 D N -1.187 119.228 120.400 0.026 0.000 2.149 89 D HA -0.102 4.539 4.640 0.001 0.000 0.198 89 D C 2.215 178.588 176.300 0.121 0.000 0.990 89 D CA 1.685 55.731 54.000 0.076 0.000 0.839 89 D CB -0.976 39.890 40.800 0.110 0.000 0.948 89 D HN 0.174 nan 8.370 nan 0.000 0.460 90 G N 1.022 109.871 108.800 0.081 0.000 2.418 90 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 90 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 90 G C 1.633 176.576 174.900 0.071 0.000 1.158 90 G CA 0.161 45.309 45.100 0.080 0.000 0.771 90 G HN 0.194 nan 8.290 nan 0.000 0.545 91 I N 0.773 121.364 120.570 0.036 0.000 2.315 91 I HA -0.081 4.090 4.170 0.001 0.000 0.248 91 I C 2.811 178.930 176.117 0.004 0.000 1.117 91 I CA 0.960 62.267 61.300 0.012 0.000 1.404 91 I CB -0.928 37.064 38.000 -0.013 0.000 1.071 91 I HN 0.160 nan 8.210 nan 0.000 0.419 92 K N 0.861 121.246 120.400 -0.025 0.000 2.063 92 K HA -0.101 4.220 4.320 0.001 0.000 0.208 92 K C 2.287 178.924 176.600 0.061 0.000 1.048 92 K CA 1.266 57.473 56.287 -0.133 0.000 0.928 92 K CB -0.699 31.569 32.500 -0.387 0.000 0.713 92 K HN 0.521 nan 8.250 nan 0.000 0.442 93 A N 0.071 123.077 122.820 0.310 0.000 1.902 93 A HA -0.082 4.238 4.320 0.001 0.000 0.217 93 A C 2.375 180.071 177.584 0.186 0.000 1.181 93 A CA 1.930 54.202 52.037 0.390 0.000 0.623 93 A CB -0.676 18.470 19.000 0.244 0.000 0.818 93 A HN 0.298 nan 8.150 nan 0.000 0.443 94 V N 0.352 120.333 119.914 0.111 0.000 2.343 94 V HA -0.247 3.873 4.120 0.001 0.000 0.247 94 V C 2.614 178.739 176.094 0.051 0.000 1.051 94 V CA 2.176 64.515 62.300 0.066 0.000 1.036 94 V CB -0.606 31.240 31.823 0.038 0.000 0.654 94 V HN 0.452 nan 8.190 nan 0.000 0.451 95 K N 0.048 120.473 120.400 0.043 0.000 2.032 95 K HA -0.175 4.146 4.320 0.001 0.000 0.209 95 K C 2.267 178.897 176.600 0.050 0.000 1.048 95 K CA 2.193 58.494 56.287 0.024 0.000 0.927 95 K CB -0.688 31.808 32.500 -0.006 0.000 0.712 95 K HN 0.507 nan 8.250 nan 0.000 0.441 96 T N 2.014 116.630 114.554 0.103 0.000 2.737 96 T HA -0.059 4.292 4.350 0.001 0.000 0.265 96 T C 2.001 176.749 174.700 0.080 0.000 1.038 96 T CA 1.071 63.245 62.100 0.123 0.000 1.144 96 T CB -0.104 68.917 68.868 0.255 0.000 0.866 96 T HN 0.130 nan 8.240 nan 0.000 0.434 97 L N 0.665 121.935 121.223 0.077 0.000 2.093 97 L HA -0.070 4.271 4.340 0.001 0.000 0.208 97 L C 2.875 179.765 176.870 0.033 0.000 1.085 97 L CA 0.827 55.695 54.840 0.047 0.000 0.755 97 L CB -0.558 41.530 42.059 0.048 0.000 0.904 97 L HN 0.226 nan 8.230 nan 0.000 0.435 98 S N 0.096 115.814 115.700 0.030 0.000 2.359 98 S HA -0.205 4.265 4.470 0.001 0.000 0.224 98 S C 2.172 176.779 174.600 0.012 0.000 1.035 98 S CA 1.348 59.557 58.200 0.014 0.000 1.018 98 S CB -0.295 62.908 63.200 0.006 0.000 0.876 98 S HN 0.509 nan 8.310 nan 0.000 0.448 99 A N 1.112 123.942 122.820 0.017 0.000 2.070 99 A HA -0.109 4.212 4.320 0.001 0.000 0.220 99 A C 1.706 179.298 177.584 0.013 0.000 1.159 99 A CA 1.209 53.255 52.037 0.014 0.000 0.656 99 A CB -0.354 18.657 19.000 0.019 0.000 0.800 99 A HN 0.590 nan 8.150 nan 0.000 0.453 100 E N -1.370 118.840 120.200 0.016 0.000 2.465 100 E HA 0.300 4.651 4.350 0.001 0.000 0.191 100 E C 0.983 177.587 176.600 0.007 0.000 1.053 100 E CA 0.168 56.575 56.400 0.012 0.000 0.869 100 E CB -0.060 29.648 29.700 0.014 0.000 0.977 100 E HN 0.678 nan 8.360 nan 0.000 0.483 101 G N 1.898 110.702 108.800 0.006 0.000 2.160 101 G HA2 -0.300 3.660 3.960 0.001 0.000 0.251 101 G HA3 -0.300 3.660 3.960 0.001 0.000 0.251 101 G C 0.173 175.077 174.900 0.006 0.000 1.008 101 G CA -0.013 45.088 45.100 0.002 0.000 0.724 101 G HN 0.288 nan 8.290 nan 0.000 0.514 102 I N 1.155 121.733 120.570 0.013 0.000 2.315 102 I HA 0.187 4.358 4.170 0.001 0.000 0.291 102 I C 0.761 176.897 176.117 0.031 0.000 1.006 102 I CA -0.715 60.598 61.300 0.022 0.000 1.265 102 I CB 1.146 39.160 38.000 0.024 0.000 1.387 102 I HN -0.030 nan 8.210 nan 0.000 0.475 103 K N 3.703 124.129 120.400 0.044 0.000 2.326 103 K HA 0.392 4.713 4.320 0.001 0.000 0.275 103 K C 0.032 176.687 176.600 0.092 0.000 1.018 103 K CA -0.574 55.747 56.287 0.057 0.000 0.962 103 K CB 1.108 33.664 32.500 0.093 0.000 0.953 103 K HN 0.809 nan 8.250 nan 0.000 0.475 104 T N -0.851 113.759 114.554 0.094 0.000 2.906 104 T HA 0.497 4.848 4.350 0.001 0.000 0.295 104 T C -0.745 174.078 174.700 0.206 0.000 1.061 104 T CA -1.071 61.104 62.100 0.125 0.000 1.000 104 T CB 1.468 70.383 68.868 0.079 0.000 1.103 104 T HN 0.437 nan 8.240 nan 0.000 0.486 105 N N 1.416 120.247 118.700 0.219 0.000 2.540 105 N HA 0.346 5.087 4.740 0.001 0.000 0.275 105 N C -1.297 174.313 175.510 0.166 0.000 1.053 105 N CA -0.615 52.593 53.050 0.262 0.000 0.876 105 N CB 1.345 39.991 38.487 0.265 0.000 1.284 105 N HN 0.568 nan 8.380 nan 0.000 0.518 106 V N 2.692 122.689 119.914 0.138 0.000 2.455 106 V HA 0.309 4.430 4.120 0.001 0.000 0.273 106 V C 0.919 177.058 176.094 0.074 0.000 1.045 106 V CA 0.021 62.371 62.300 0.084 0.000 0.976 106 V CB 0.684 32.539 31.823 0.053 0.000 0.993 106 V HN 0.680 nan 8.190 nan 0.000 0.475 107 T N 4.428 119.013 114.554 0.051 0.000 2.927 107 T HA 0.619 4.970 4.350 0.001 0.000 0.286 107 T C 0.219 174.812 174.700 -0.178 0.000 1.040 107 T CA -0.552 61.580 62.100 0.054 0.000 1.010 107 T CB 0.614 69.571 68.868 0.148 0.000 1.177 107 T HN 0.611 nan 8.240 nan 0.000 0.546 108 L N 0.732 121.605 121.223 -0.583 0.000 3.597 108 L HA -0.116 4.224 4.340 0.001 0.000 0.440 108 L C -0.473 175.921 176.870 -0.794 0.000 1.277 108 L CA -0.227 54.041 54.840 -0.953 0.000 0.852 108 L CB -1.736 40.120 42.059 -0.339 0.000 1.708 108 L HN 0.258 nan 8.230 nan 0.000 0.885 109 V N 0.500 119.920 119.914 -0.822 0.000 2.383 109 V HA 0.275 4.395 4.120 0.001 0.000 0.275 109 V C 0.596 176.234 176.094 -0.759 0.000 1.036 109 V CA 0.186 62.178 62.300 -0.512 0.000 0.889 109 V CB 1.283 32.976 31.823 -0.216 0.000 0.985 109 V HN 0.280 nan 8.190 nan 0.000 0.459 110 F N 1.953 121.879 119.950 -0.039 0.000 2.798 110 F HA 0.284 4.811 4.527 0.001 0.000 0.328 110 F C 0.951 176.750 175.800 -0.001 0.000 1.098 110 F CA -0.153 57.840 58.000 -0.012 0.000 1.172 110 F CB 0.711 39.692 39.000 -0.031 0.000 1.072 110 F HN 0.525 nan 8.300 nan 0.000 0.555 111 S N -1.216 114.545 115.700 0.101 0.000 2.546 111 S HA 0.482 4.952 4.470 0.001 0.000 0.274 111 S C -2.464 172.158 174.600 0.036 0.000 1.121 111 S CA -1.380 56.865 58.200 0.075 0.000 0.887 111 S CB 2.316 65.563 63.200 0.078 0.000 1.094 111 S HN -0.253 nan 8.310 nan 0.000 0.474 112 P HA -0.038 nan 4.420 nan 0.000 0.218 112 P C 1.536 178.875 177.300 0.064 0.000 1.148 112 P CA 1.835 64.963 63.100 0.047 0.000 0.822 112 P CB -0.242 31.497 31.700 0.064 0.000 0.784 113 A N -0.037 122.816 122.820 0.056 0.000 1.877 113 A HA -0.251 4.070 4.320 0.001 0.000 0.216 113 A C 2.347 179.950 177.584 0.032 0.000 1.186 113 A CA 1.642 53.708 52.037 0.048 0.000 0.620 113 A CB -1.393 17.631 19.000 0.041 0.000 0.822 113 A HN 0.163 nan 8.150 nan 0.000 0.443 114 Q N -0.713 119.103 119.800 0.026 0.000 2.096 114 Q HA -0.154 4.187 4.340 0.001 0.000 0.204 114 Q C 2.410 178.412 176.000 0.003 0.000 0.982 114 Q CA 1.542 57.351 55.803 0.009 0.000 0.850 114 Q CB -0.414 28.326 28.738 0.003 0.000 0.901 114 Q HN 0.695 nan 8.270 nan 0.000 0.422 115 A N 0.569 123.399 122.820 0.016 0.000 1.940 115 A HA -0.191 4.130 4.320 0.001 0.000 0.219 115 A C 1.991 179.634 177.584 0.098 0.000 1.176 115 A CA 1.237 53.304 52.037 0.049 0.000 0.631 115 A CB -0.598 18.393 19.000 -0.016 0.000 0.814 115 A HN 0.325 nan 8.150 nan 0.000 0.446 116 I N -0.251 120.355 120.570 0.060 0.000 2.179 116 I HA -0.258 3.912 4.170 0.001 0.000 0.242 116 I C 2.338 178.343 176.117 -0.188 0.000 1.088 116 I CA 1.136 62.398 61.300 -0.064 0.000 1.357 116 I CB -0.336 37.689 38.000 0.041 0.000 1.051 116 I HN 0.289 nan 8.210 nan 0.000 0.409 117 L N 0.393 121.563 121.223 -0.089 0.000 2.046 117 L HA -0.210 4.131 4.340 0.001 0.000 0.208 117 L C 2.857 179.660 176.870 -0.111 0.000 1.077 117 L CA 1.360 56.147 54.840 -0.089 0.000 0.747 117 L CB -0.941 41.092 42.059 -0.044 0.000 0.896 117 L HN 0.253 nan 8.230 nan 0.000 0.432 118 A N 0.267 123.037 122.820 -0.084 0.000 1.902 118 A HA -0.173 4.148 4.320 0.001 0.000 0.217 118 A C 2.568 180.070 177.584 -0.137 0.000 1.181 118 A CA 1.860 53.859 52.037 -0.063 0.000 0.623 118 A CB -0.729 18.270 19.000 -0.002 0.000 0.818 118 A HN 0.402 nan 8.150 nan 0.000 0.443 119 A N -0.352 122.294 122.820 -0.290 0.000 1.902 119 A HA -0.152 4.169 4.320 0.001 0.000 0.217 119 A C 2.122 179.434 177.584 -0.453 0.000 1.181 119 A CA 1.743 53.442 52.037 -0.563 0.000 0.623 119 A CB -0.421 17.691 19.000 -1.480 0.000 0.818 119 A HN 0.506 nan 8.150 nan 0.000 0.443 120 K N -0.435 119.715 120.400 -0.417 0.000 2.148 120 K HA -0.016 4.304 4.320 0.001 0.000 0.204 120 K C 2.070 178.607 176.600 -0.104 0.000 1.050 120 K CA 0.950 57.122 56.287 -0.192 0.000 0.942 120 K CB -0.241 32.176 32.500 -0.139 0.000 0.724 120 K HN 0.452 nan 8.250 nan 0.000 0.446 121 A N 0.462 123.220 122.820 -0.103 0.000 2.119 121 A HA 0.075 4.396 4.320 0.001 0.000 0.217 121 A C 1.327 178.884 177.584 -0.045 0.000 1.153 121 A CA 1.190 53.192 52.037 -0.059 0.000 0.692 121 A CB -0.210 18.762 19.000 -0.045 0.000 0.799 121 A HN 0.417 nan 8.150 nan 0.000 0.458 122 G N -2.016 106.745 108.800 -0.065 0.000 2.141 122 G HA2 0.205 4.166 3.960 0.001 0.000 0.195 122 G HA3 0.205 4.166 3.960 0.001 0.000 0.195 122 G C 0.282 175.156 174.900 -0.042 0.000 1.012 122 G CA 0.109 45.180 45.100 -0.048 0.000 0.696 122 G HN 1.490 nan 8.290 nan 0.000 0.508 123 A N -0.115 122.679 122.820 -0.044 0.000 2.531 123 A HA 0.607 4.928 4.320 0.001 0.000 0.236 123 A C 1.686 179.238 177.584 -0.053 0.000 1.062 123 A CA 1.468 53.496 52.037 -0.016 0.000 0.760 123 A CB 0.233 19.244 19.000 0.018 0.000 0.995 123 A HN 0.990 nan 8.150 nan 0.000 0.501 124 T N 0.694 115.196 114.554 -0.088 0.000 2.812 124 T HA 0.071 4.421 4.350 0.001 0.000 0.264 124 T C -0.022 174.394 174.700 -0.473 0.000 1.042 124 T CA 1.493 63.409 62.100 -0.307 0.000 1.140 124 T CB -0.306 68.335 68.868 -0.379 0.000 0.870 124 T HN 0.579 nan 8.240 nan 0.000 0.445 125 Y N 0.162 120.525 120.300 0.104 0.000 2.576 125 Y HA 0.602 5.152 4.550 0.001 0.000 0.346 125 Y C -0.527 175.432 175.900 0.099 0.000 1.018 125 Y CA -1.968 56.201 58.100 0.116 0.000 1.050 125 Y CB 1.725 40.265 38.460 0.133 0.000 1.280 125 Y HN -0.140 nan 8.280 nan 0.000 0.474 126 V N -0.833 119.243 119.914 0.270 0.000 2.680 126 V HA 0.721 4.842 4.120 0.001 0.000 0.309 126 V C -0.514 175.641 176.094 0.101 0.000 1.052 126 V CA -0.970 61.421 62.300 0.152 0.000 0.908 126 V CB 1.782 33.661 31.823 0.094 0.000 1.001 126 V HN 0.736 nan 8.190 nan 0.000 0.431 127 S N 4.255 120.005 115.700 0.083 0.000 2.406 127 S HA 0.498 4.969 4.470 0.001 0.000 0.224 127 S C -2.719 171.946 174.600 0.109 0.000 1.426 127 S CA -0.905 57.340 58.200 0.075 0.000 1.179 127 S CB 0.970 64.251 63.200 0.134 0.000 1.042 127 S HN 0.707 nan 8.310 nan 0.000 0.479 128 P HA 0.234 nan 4.420 nan 0.000 0.276 128 P C -0.779 176.553 177.300 0.052 0.000 1.235 128 P CA -0.371 62.715 63.100 -0.022 0.000 0.772 128 P CB 0.182 31.831 31.700 -0.085 0.000 0.871 129 F N 3.034 122.775 119.950 -0.349 0.000 2.451 129 F HA 0.076 4.603 4.527 0.001 0.000 0.356 129 F C 1.500 177.289 175.800 -0.019 0.000 1.178 129 F CA -0.319 57.573 58.000 -0.181 0.000 1.210 129 F CB -0.336 38.555 39.000 -0.183 0.000 1.504 129 F HN 0.076 nan 8.300 nan 0.000 0.598 130 V N 2.574 122.465 119.914 -0.039 0.000 2.244 130 V HA -0.216 3.904 4.120 0.001 0.000 0.244 130 V C 2.414 178.480 176.094 -0.047 0.000 1.042 130 V CA 2.375 64.609 62.300 -0.110 0.000 1.006 130 V CB -1.052 30.542 31.823 -0.382 0.000 0.641 130 V HN 0.815 nan 8.190 nan 0.000 0.446 131 G N -0.629 108.109 108.800 -0.104 0.000 2.432 131 G HA2 -0.228 3.732 3.960 0.001 0.000 0.219 131 G HA3 -0.228 3.732 3.960 0.001 0.000 0.219 131 G C 1.756 176.754 174.900 0.163 0.000 1.135 131 G CA 0.563 45.719 45.100 0.094 0.000 0.767 131 G HN 0.410 nan 8.290 nan 0.000 0.550 132 R N -0.865 119.763 120.500 0.214 0.000 2.115 132 R HA 0.129 4.470 4.340 0.001 0.000 0.230 132 R C 2.573 178.975 176.300 0.169 0.000 1.111 132 R CA 0.761 56.998 56.100 0.227 0.000 0.976 132 R CB -0.201 30.313 30.300 0.357 0.000 0.870 132 R HN 0.278 nan 8.270 nan 0.000 0.445 133 M N 0.361 120.092 119.600 0.218 0.000 2.200 133 M HA -0.114 4.367 4.480 0.001 0.000 0.265 133 M C 1.200 177.568 176.300 0.114 0.000 1.066 133 M CA 1.481 56.874 55.300 0.155 0.000 1.127 133 M CB -0.571 32.150 32.600 0.202 0.000 1.379 133 M HN -0.028 nan 8.290 nan 0.000 0.420 134 D N 0.998 121.479 120.400 0.135 0.000 2.133 134 D HA -0.182 4.459 4.640 0.001 0.000 0.195 134 D C 1.272 177.637 176.300 0.108 0.000 0.997 134 D CA 1.357 55.442 54.000 0.141 0.000 0.840 134 D CB -0.144 40.790 40.800 0.224 0.000 0.947 134 D HN 0.276 nan 8.370 nan 0.000 0.452 135 D N -0.780 119.683 120.400 0.105 0.000 2.347 135 D HA 0.005 4.646 4.640 0.001 0.000 0.215 135 D C 1.623 177.951 176.300 0.046 0.000 0.976 135 D CA 0.154 54.199 54.000 0.076 0.000 0.884 135 D CB 0.001 40.850 40.800 0.082 0.000 0.915 135 D HN 0.278 nan 8.370 nan 0.000 0.526 136 L N -0.271 120.975 121.223 0.039 0.000 2.599 136 L HA 0.052 4.393 4.340 0.001 0.000 0.230 136 L C 0.582 177.467 176.870 0.025 0.000 1.141 136 L CA 0.071 54.922 54.840 0.018 0.000 0.877 136 L CB -0.128 41.929 42.059 -0.002 0.000 1.009 136 L HN -0.155 nan 8.230 nan 0.000 0.447 137 S N -0.183 115.540 115.700 0.039 0.000 3.476 137 S HA -0.236 4.234 4.470 0.001 0.000 0.309 137 S C 0.769 175.392 174.600 0.038 0.000 1.222 137 S CA 1.068 59.291 58.200 0.038 0.000 0.922 137 S CB -1.506 61.710 63.200 0.027 0.000 1.023 137 S HN 0.665 nan 8.310 nan 0.000 0.591 138 N N 1.291 120.016 118.700 0.043 0.000 2.280 138 N HA 0.117 4.858 4.740 0.001 0.000 0.192 138 N C -0.611 174.932 175.510 0.055 0.000 1.109 138 N CA 0.103 53.179 53.050 0.043 0.000 0.855 138 N CB 0.370 38.880 38.487 0.038 0.000 0.974 138 N HN 0.380 nan 8.380 nan 0.000 0.482 139 D N -0.084 120.356 120.400 0.065 0.000 4.465 139 D HA -0.107 4.533 4.640 0.001 0.000 0.244 139 D C 0.951 177.297 176.300 0.076 0.000 1.062 139 D CA 0.537 54.581 54.000 0.073 0.000 1.227 139 D CB -0.898 39.936 40.800 0.058 0.000 0.829 139 D HN 0.422 nan 8.370 nan 0.000 0.402 140 G N 2.239 111.093 108.800 0.090 0.000 2.422 140 G HA2 -0.237 3.724 3.960 0.001 0.000 0.218 140 G HA3 -0.237 3.724 3.960 0.001 0.000 0.218 140 G C 1.447 176.365 174.900 0.030 0.000 1.140 140 G CA 1.015 46.157 45.100 0.070 0.000 0.775 140 G HN 0.444 nan 8.290 nan 0.000 0.545 141 M N 0.082 119.710 119.600 0.046 0.000 2.229 141 M HA 0.178 4.658 4.480 0.001 0.000 0.264 141 M C 2.282 178.596 176.300 0.024 0.000 1.063 141 M CA 0.800 56.120 55.300 0.033 0.000 1.114 141 M CB -0.483 32.167 32.600 0.083 0.000 1.387 141 M HN 0.274 nan 8.290 nan 0.000 0.420 142 R N -0.265 120.257 120.500 0.036 0.000 2.073 142 R HA -0.158 4.182 4.340 0.001 0.000 0.229 142 R C 2.143 178.457 176.300 0.024 0.000 1.120 142 R CA 1.773 57.891 56.100 0.030 0.000 0.967 142 R CB -0.247 30.075 30.300 0.036 0.000 0.862 142 R HN 0.519 nan 8.270 nan 0.000 0.436 143 M N -0.444 119.173 119.600 0.029 0.000 2.175 143 M HA -0.060 4.421 4.480 0.001 0.000 0.264 143 M C 1.901 178.198 176.300 -0.005 0.000 1.063 143 M CA 1.531 56.846 55.300 0.025 0.000 1.119 143 M CB -0.415 32.214 32.600 0.049 0.000 1.377 143 M HN 0.170 nan 8.290 nan 0.000 0.415 144 L N 1.266 122.476 121.223 -0.020 0.000 2.046 144 L HA 0.125 4.465 4.340 0.001 0.000 0.208 144 L C 2.438 179.278 176.870 -0.050 0.000 1.077 144 L CA 2.267 57.074 54.840 -0.056 0.000 0.747 144 L CB -1.217 40.800 42.059 -0.069 0.000 0.896 144 L HN 0.452 nan 8.230 nan 0.000 0.432 145 G N -1.254 107.532 108.800 -0.022 0.000 2.442 145 G HA2 -0.261 3.700 3.960 0.001 0.000 0.219 145 G HA3 -0.261 3.700 3.960 0.001 0.000 0.219 145 G C 1.465 176.364 174.900 -0.002 0.000 1.141 145 G CA 0.857 45.950 45.100 -0.010 0.000 0.763 145 G HN 0.524 nan 8.290 nan 0.000 0.554 146 E N -0.217 119.986 120.200 0.004 0.000 2.107 146 E HA 0.000 4.351 4.350 0.001 0.000 0.191 146 E C 2.468 179.084 176.600 0.026 0.000 0.982 146 E CA 0.388 56.803 56.400 0.025 0.000 0.809 146 E CB -0.078 29.643 29.700 0.034 0.000 0.756 146 E HN 0.496 nan 8.360 nan 0.000 0.459 147 I N 0.329 120.878 120.570 -0.034 0.000 2.202 147 I HA -0.237 3.933 4.170 0.001 0.000 0.242 147 I C 2.265 178.296 176.117 -0.144 0.000 1.091 147 I CA 0.637 61.858 61.300 -0.130 0.000 1.368 147 I CB -0.144 37.690 38.000 -0.276 0.000 1.058 147 I HN -0.013 nan 8.210 nan 0.000 0.410 148 V N 0.864 120.720 119.914 -0.098 0.000 2.287 148 V HA -0.313 3.808 4.120 0.001 0.000 0.248 148 V C 2.563 178.703 176.094 0.076 0.000 1.053 148 V CA 2.287 64.578 62.300 -0.015 0.000 1.027 148 V CB -0.638 31.174 31.823 -0.018 0.000 0.646 148 V HN 0.448 nan 8.190 nan 0.000 0.447 149 E N 0.482 120.717 120.200 0.059 0.000 2.058 149 E HA -0.208 4.142 4.350 0.001 0.000 0.194 149 E C 1.935 178.601 176.600 0.110 0.000 0.997 149 E CA 1.776 58.214 56.400 0.064 0.000 0.801 149 E CB -0.395 29.330 29.700 0.043 0.000 0.746 149 E HN 0.609 nan 8.360 nan 0.000 0.450 150 I N -0.369 120.323 120.570 0.203 0.000 2.252 150 I HA -0.243 3.927 4.170 0.001 0.000 0.245 150 I C 1.763 178.170 176.117 0.483 0.000 1.102 150 I CA 0.863 62.367 61.300 0.341 0.000 1.385 150 I CB -0.278 37.988 38.000 0.442 0.000 1.064 150 I HN 0.169 nan 8.210 nan 0.000 0.414 151 Y N 1.265 121.720 120.300 0.258 0.000 2.242 151 Y HA -0.184 4.367 4.550 0.001 0.000 0.291 151 Y C 2.458 178.418 175.900 0.100 0.000 1.137 151 Y CA 0.910 59.193 58.100 0.305 0.000 1.181 151 Y CB -0.847 37.775 38.460 0.269 0.000 0.989 151 Y HN 0.241 nan 8.280 nan 0.000 0.527 152 N N 0.114 118.930 118.700 0.193 0.000 2.188 152 N HA -0.147 4.594 4.740 0.001 0.000 0.184 152 N C 1.394 176.856 175.510 -0.080 0.000 1.018 152 N CA 1.034 54.112 53.050 0.047 0.000 0.858 152 N CB -0.496 38.010 38.487 0.031 0.000 0.989 152 N HN 0.330 nan 8.380 nan 0.000 0.426 153 N N -0.009 118.592 118.700 -0.166 0.000 2.205 153 N HA -0.133 4.608 4.740 0.001 0.000 0.186 153 N C 0.674 175.788 175.510 -0.661 0.000 1.015 153 N CA 1.065 53.837 53.050 -0.464 0.000 0.862 153 N CB -0.191 37.890 38.487 -0.678 0.000 0.986 153 N HN 0.420 nan 8.380 nan 0.000 0.429 154 Y N -1.110 119.018 120.300 -0.286 0.000 2.500 154 Y HA 0.356 4.907 4.550 0.001 0.000 0.246 154 Y C 1.355 176.936 175.900 -0.532 0.000 1.146 154 Y CA -0.331 57.459 58.100 -0.516 0.000 1.230 154 Y CB 0.108 37.966 38.460 -1.002 0.000 1.214 154 Y HN -0.026 nan 8.280 nan 0.000 0.526 155 G N 1.114 109.781 108.800 -0.221 0.000 2.390 155 G HA2 -0.340 3.621 3.960 0.001 0.000 0.299 155 G HA3 -0.340 3.621 3.960 0.001 0.000 0.299 155 G C -0.198 174.622 174.900 -0.134 0.000 1.002 155 G CA -0.160 44.866 45.100 -0.123 0.000 0.979 155 G HN 0.155 nan 8.290 nan 0.000 0.513 156 F N -0.465 119.423 119.950 -0.104 0.000 2.629 156 F HA 0.398 4.926 4.527 0.001 0.000 0.377 156 F C 1.825 177.537 175.800 -0.147 0.000 1.101 156 F CA 0.772 58.641 58.000 -0.219 0.000 1.301 156 F CB 0.172 38.829 39.000 -0.571 0.000 1.062 156 F HN 0.397 nan 8.300 nan 0.000 0.583 157 E N 1.221 121.477 120.200 0.093 0.000 2.204 157 E HA -0.083 4.268 4.350 0.001 0.000 0.194 157 E C 1.040 177.657 176.600 0.028 0.000 0.989 157 E CA 1.106 57.530 56.400 0.040 0.000 0.824 157 E CB -1.017 28.691 29.700 0.013 0.000 0.756 157 E HN 0.589 nan 8.360 nan 0.000 0.477 158 T N 1.981 116.541 114.554 0.009 0.000 2.933 158 T HA 0.231 4.582 4.350 0.001 0.000 0.306 158 T C -0.016 174.798 174.700 0.190 0.000 1.045 158 T CA 0.280 62.401 62.100 0.036 0.000 1.143 158 T CB 0.476 69.348 68.868 0.008 0.000 1.003 158 T HN 0.462 nan 8.240 nan 0.000 0.540 159 E N 1.769 122.073 120.200 0.173 0.000 2.204 159 E HA 0.407 4.757 4.350 0.001 0.000 0.276 159 E C -0.277 176.513 176.600 0.317 0.000 0.974 159 E CA -0.630 55.932 56.400 0.270 0.000 0.815 159 E CB 1.388 31.252 29.700 0.273 0.000 1.119 159 E HN 0.518 nan 8.360 nan 0.000 0.393 160 I N 3.657 124.348 120.570 0.203 0.000 2.342 160 I HA 0.220 4.390 4.170 0.001 0.000 0.291 160 I C -0.165 175.955 176.117 0.004 0.000 1.010 160 I CA -0.285 61.052 61.300 0.062 0.000 1.308 160 I CB 0.611 38.566 38.000 -0.075 0.000 1.400 160 I HN 0.326 nan 8.210 nan 0.000 0.488 161 I N 6.459 127.014 120.570 -0.024 0.000 2.307 161 I HA 0.299 4.470 4.170 0.001 0.000 0.287 161 I C 0.682 176.712 176.117 -0.144 0.000 1.054 161 I CA -0.478 60.737 61.300 -0.142 0.000 1.218 161 I CB 1.093 39.000 38.000 -0.156 0.000 1.398 161 I HN 0.646 nan 8.210 nan 0.000 0.475 162 A N 5.793 128.514 122.820 -0.166 0.000 2.526 162 A HA 0.523 4.843 4.320 0.001 0.000 0.267 162 A C 0.476 177.926 177.584 -0.223 0.000 1.095 162 A CA 0.166 52.095 52.037 -0.181 0.000 0.775 162 A CB -0.190 18.708 19.000 -0.170 0.000 1.036 162 A HN 0.809 nan 8.150 nan 0.000 0.510 163 A N 2.371 125.025 122.820 -0.276 0.000 2.347 163 A HA 0.788 5.109 4.320 0.001 0.000 0.301 163 A C 0.928 178.214 177.584 -0.496 0.000 1.163 163 A CA 0.157 51.945 52.037 -0.415 0.000 0.860 163 A CB 0.508 19.155 19.000 -0.589 0.000 1.367 163 A HN 2.332 nan 8.150 nan 0.000 0.461 164 S N -0.708 114.643 115.700 -0.582 0.000 3.631 164 S HA -0.119 4.352 4.470 0.001 0.000 0.366 164 S C 0.020 174.470 174.600 -0.249 0.000 0.993 164 S CA 0.444 58.424 58.200 -0.367 0.000 1.167 164 S CB -1.750 61.280 63.200 -0.283 0.000 0.909 164 S HN 0.643 nan 8.310 nan 0.000 0.478 165 I N 2.457 122.898 120.570 -0.215 0.000 2.371 165 I HA 0.330 4.501 4.170 0.001 0.000 0.290 165 I C 1.518 177.637 176.117 0.003 0.000 1.028 165 I CA -0.119 61.094 61.300 -0.144 0.000 1.345 165 I CB 1.161 39.084 38.000 -0.128 0.000 1.407 165 I HN 0.406 nan 8.210 nan 0.000 0.501 166 R N 4.864 125.440 120.500 0.126 0.000 2.342 166 R HA 0.207 4.548 4.340 0.001 0.000 0.204 166 R C 0.282 176.610 176.300 0.046 0.000 0.882 166 R CA 0.332 56.479 56.100 0.078 0.000 1.041 166 R CB 0.460 30.871 30.300 0.185 0.000 1.188 166 R HN 0.785 nan 8.270 nan 0.000 0.598 167 H N -2.834 116.263 119.070 0.044 0.000 3.014 167 H HA 0.284 4.841 4.556 0.001 0.000 0.337 167 H C -2.619 172.687 175.328 -0.037 0.000 1.320 167 H CA -1.780 54.241 56.048 -0.045 0.000 1.128 167 H CB 1.822 31.509 29.762 -0.125 0.000 1.862 167 H HN -0.391 nan 8.280 nan 0.000 0.536 168 P HA -0.143 nan 4.420 nan 0.000 0.216 168 P C 1.789 179.135 177.300 0.077 0.000 1.150 168 P CA 1.502 64.639 63.100 0.062 0.000 0.843 168 P CB 0.154 31.881 31.700 0.046 0.000 0.787 169 M N -2.197 117.511 119.600 0.180 0.000 2.296 169 M HA -0.152 4.329 4.480 0.001 0.000 0.265 169 M C 1.996 178.359 176.300 0.105 0.000 1.064 169 M CA 1.673 57.052 55.300 0.133 0.000 1.109 169 M CB -1.738 30.942 32.600 0.133 0.000 1.396 169 M HN 0.212 nan 8.290 nan 0.000 0.430 170 H N -0.796 118.242 119.070 -0.053 0.000 2.352 170 H HA -0.118 4.438 4.556 0.001 0.000 0.299 170 H C 2.166 177.432 175.328 -0.104 0.000 1.097 170 H CA 1.295 57.244 56.048 -0.164 0.000 1.311 170 H CB 0.300 29.837 29.762 -0.374 0.000 1.377 170 H HN 0.116 nan 8.280 nan 0.000 0.504 171 V N 0.001 119.940 119.914 0.042 0.000 2.379 171 V HA -0.199 3.922 4.120 0.001 0.000 0.245 171 V C 2.373 178.457 176.094 -0.016 0.000 1.044 171 V CA 1.282 63.575 62.300 -0.011 0.000 1.036 171 V CB -0.269 31.537 31.823 -0.028 0.000 0.664 171 V HN 0.246 nan 8.190 nan 0.000 0.453 172 V N -0.111 119.802 119.914 -0.002 0.000 2.358 172 V HA -0.235 3.885 4.120 0.001 0.000 0.246 172 V C 2.399 178.491 176.094 -0.004 0.000 1.047 172 V CA 1.950 64.244 62.300 -0.011 0.000 1.035 172 V CB -0.609 31.211 31.823 -0.005 0.000 0.658 172 V HN 0.582 nan 8.190 nan 0.000 0.452 173 E N 0.269 120.481 120.200 0.020 0.000 2.072 173 E HA -0.163 4.188 4.350 0.001 0.000 0.191 173 E C 2.325 178.927 176.600 0.002 0.000 0.985 173 E CA 1.266 57.679 56.400 0.022 0.000 0.801 173 E CB -0.344 29.389 29.700 0.056 0.000 0.750 173 E HN 0.590 nan 8.360 nan 0.000 0.452 174 A N 1.272 124.087 122.820 -0.009 0.000 1.933 174 A HA -0.123 4.198 4.320 0.001 0.000 0.218 174 A C 2.350 179.910 177.584 -0.040 0.000 1.175 174 A CA 1.663 53.678 52.037 -0.036 0.000 0.628 174 A CB -0.591 18.372 19.000 -0.062 0.000 0.814 174 A HN 0.301 nan 8.150 nan 0.000 0.444 175 A N -0.424 122.372 122.820 -0.041 0.000 1.930 175 A HA 0.026 4.347 4.320 0.001 0.000 0.217 175 A C 2.110 179.671 177.584 -0.038 0.000 1.175 175 A CA 1.383 53.392 52.037 -0.047 0.000 0.627 175 A CB -0.548 18.418 19.000 -0.057 0.000 0.815 175 A HN 0.451 nan 8.150 nan 0.000 0.443 176 L N -0.401 120.804 121.223 -0.029 0.000 2.131 176 L HA -0.183 4.158 4.340 0.001 0.000 0.210 176 L C 2.772 179.631 176.870 -0.018 0.000 1.092 176 L CA 1.720 56.547 54.840 -0.023 0.000 0.759 176 L CB -0.442 41.608 42.059 -0.015 0.000 0.903 176 L HN 0.682 nan 8.230 nan 0.000 0.435 177 M N -1.979 117.611 119.600 -0.017 0.000 2.541 177 M HA 0.352 4.832 4.480 0.001 0.000 0.252 177 M C 1.189 177.482 176.300 -0.013 0.000 1.125 177 M CA 0.996 56.288 55.300 -0.013 0.000 1.091 177 M CB 0.135 32.728 32.600 -0.012 0.000 1.420 177 M HN 0.097 nan 8.290 nan 0.000 0.486 178 G N 1.963 110.751 108.800 -0.019 0.000 2.204 178 G HA2 -0.188 3.773 3.960 0.001 0.000 0.244 178 G HA3 -0.188 3.773 3.960 0.001 0.000 0.244 178 G C -0.124 174.770 174.900 -0.009 0.000 1.062 178 G CA 0.132 45.223 45.100 -0.015 0.000 0.798 178 G HN 0.473 nan 8.290 nan 0.000 0.496 179 V N 0.130 120.027 119.914 -0.027 0.000 2.872 179 V HA 0.178 4.299 4.120 0.001 0.000 0.307 179 V C 1.621 177.699 176.094 -0.028 0.000 1.072 179 V CA 0.918 63.198 62.300 -0.034 0.000 1.148 179 V CB 0.689 32.472 31.823 -0.066 0.000 0.954 179 V HN 0.426 nan 8.190 nan 0.000 0.490 180 D N 4.293 124.689 120.400 -0.007 0.000 2.117 180 D HA 0.039 4.679 4.640 0.001 0.000 0.198 180 D C 0.314 176.578 176.300 -0.060 0.000 0.982 180 D CA 1.681 55.690 54.000 0.015 0.000 0.828 180 D CB 0.351 41.201 40.800 0.082 0.000 0.967 180 D HN 0.463 nan 8.370 nan 0.000 0.464 181 I N 0.300 120.785 120.570 -0.142 0.000 2.722 181 I HA 0.162 4.333 4.170 0.001 0.000 0.295 181 I C -0.818 175.127 176.117 -0.286 0.000 1.161 181 I CA -1.092 60.016 61.300 -0.320 0.000 1.032 181 I CB 3.252 40.895 38.000 -0.596 0.000 1.244 181 I HN -0.288 nan 8.210 nan 0.000 0.421 182 V N 2.165 121.913 119.914 -0.277 0.000 2.487 182 V HA 0.641 4.761 4.120 0.001 0.000 0.298 182 V C -0.549 175.428 176.094 -0.195 0.000 1.028 182 V CA -0.063 62.113 62.300 -0.206 0.000 0.860 182 V CB 1.674 33.418 31.823 -0.133 0.000 0.991 182 V HN 0.815 nan 8.190 nan 0.000 0.427 183 T N 8.540 122.997 114.554 -0.162 0.000 2.795 183 T HA 0.767 5.117 4.350 0.001 0.000 0.282 183 T C -0.422 174.251 174.700 -0.045 0.000 0.980 183 T CA -0.485 61.586 62.100 -0.049 0.000 1.012 183 T CB 0.521 69.391 68.868 0.002 0.000 0.936 183 T HN 1.061 nan 8.240 nan 0.000 0.457 184 M N 3.942 123.551 119.600 0.016 0.000 2.569 184 M HA 0.658 5.139 4.480 0.001 0.000 0.279 184 M C -3.057 173.283 176.300 0.067 0.000 1.253 184 M CA -2.539 52.771 55.300 0.016 0.000 0.867 184 M CB 1.801 34.408 32.600 0.012 0.000 1.727 184 M HN 0.190 nan 8.290 nan 0.000 0.467 185 P HA 0.143 nan 4.420 nan 0.000 0.272 185 P C -0.016 177.384 177.300 0.167 0.000 1.223 185 P CA -0.274 62.895 63.100 0.116 0.000 0.784 185 P CB 0.395 32.149 31.700 0.091 0.000 0.923 186 F N 2.913 122.908 119.950 0.076 0.000 2.161 186 F HA -0.241 4.287 4.527 0.001 0.000 0.300 186 F C 2.170 178.039 175.800 0.115 0.000 1.089 186 F CA 2.169 60.235 58.000 0.110 0.000 1.282 186 F CB -0.907 38.149 39.000 0.094 0.000 1.010 186 F HN 0.356 nan 8.300 nan 0.000 0.485 187 A N -0.381 122.503 122.820 0.107 0.000 1.940 187 A HA -0.166 4.154 4.320 0.001 0.000 0.219 187 A C 2.305 179.869 177.584 -0.033 0.000 1.176 187 A CA 2.097 54.145 52.037 0.019 0.000 0.631 187 A CB -1.363 17.684 19.000 0.077 0.000 0.814 187 A HN 0.272 nan 8.150 nan 0.000 0.446 188 V N -0.455 119.458 119.914 -0.001 0.000 2.358 188 V HA -0.199 3.921 4.120 0.001 0.000 0.246 188 V C 2.445 178.520 176.094 -0.031 0.000 1.047 188 V CA 1.742 64.042 62.300 -0.001 0.000 1.035 188 V CB -0.835 30.999 31.823 0.019 0.000 0.658 188 V HN 0.585 nan 8.190 nan 0.000 0.452 189 L N 0.560 121.749 121.223 -0.057 0.000 2.012 189 L HA -0.201 4.140 4.340 0.001 0.000 0.210 189 L C 2.403 179.255 176.870 -0.029 0.000 1.073 189 L CA 2.035 56.849 54.840 -0.044 0.000 0.748 189 L CB -0.728 41.332 42.059 0.003 0.000 0.891 189 L HN 0.367 nan 8.230 nan 0.000 0.431 190 E N -0.484 119.576 120.200 -0.233 0.000 2.097 190 E HA -0.285 4.066 4.350 0.001 0.000 0.196 190 E C 2.161 178.751 176.600 -0.017 0.000 1.000 190 E CA 1.693 57.964 56.400 -0.214 0.000 0.804 190 E CB -0.154 29.365 29.700 -0.301 0.000 0.740 190 E HN 0.511 nan 8.360 nan 0.000 0.454 191 K N 0.470 120.857 120.400 -0.021 0.000 2.097 191 K HA -0.121 4.200 4.320 0.001 0.000 0.206 191 K C 2.152 178.767 176.600 0.026 0.000 1.049 191 K CA 0.891 57.181 56.287 0.005 0.000 0.933 191 K CB -0.137 32.363 32.500 0.000 0.000 0.717 191 K HN 0.167 nan 8.250 nan 0.000 0.442 192 L N -0.176 121.053 121.223 0.009 0.000 2.191 192 L HA -0.153 4.188 4.340 0.001 0.000 0.212 192 L C 1.973 178.768 176.870 -0.124 0.000 1.103 192 L CA 1.014 55.810 54.840 -0.073 0.000 0.769 192 L CB -0.523 41.441 42.059 -0.158 0.000 0.908 192 L HN 0.083 nan 8.230 nan 0.000 0.438 193 F N 0.107 119.945 119.950 -0.187 0.000 2.293 193 F HA -0.048 4.480 4.527 0.001 0.000 0.300 193 F C 1.526 177.261 175.800 -0.107 0.000 1.086 193 F CA 0.837 58.719 58.000 -0.197 0.000 1.375 193 F CB -0.170 38.653 39.000 -0.294 0.000 1.045 193 F HN -0.099 nan 8.300 nan 0.000 0.516 194 K N 0.481 120.943 120.400 0.103 0.000 2.143 194 K HA 0.266 4.586 4.320 0.001 0.000 0.272 194 K C -0.725 175.942 176.600 0.111 0.000 1.001 194 K CA -0.154 56.178 56.287 0.076 0.000 0.915 194 K CB 1.351 33.868 32.500 0.029 0.000 1.047 194 K HN 0.112 nan 8.250 nan 0.000 0.458 195 H N 2.845 121.909 119.070 -0.010 0.000 3.086 195 H HA 0.098 4.655 4.556 0.001 0.000 0.353 195 H C -2.147 173.173 175.328 -0.012 0.000 1.134 195 H CA -1.283 54.755 56.048 -0.016 0.000 1.248 195 H CB 2.524 32.272 29.762 -0.024 0.000 1.878 195 H HN 0.233 nan 8.280 nan 0.000 0.527 196 P HA -0.126 nan 4.420 nan 0.000 0.218 196 P C 1.509 178.822 177.300 0.023 0.000 1.149 196 P CA 0.937 63.969 63.100 -0.113 0.000 0.817 196 P CB 0.399 31.988 31.700 -0.184 0.000 0.785 197 M N -0.898 118.817 119.600 0.190 0.000 2.319 197 M HA -0.035 4.446 4.480 0.001 0.000 0.265 197 M C 1.905 178.280 176.300 0.125 0.000 1.068 197 M CA 1.424 56.839 55.300 0.192 0.000 1.118 197 M CB -1.914 30.845 32.600 0.264 0.000 1.395 197 M HN -0.042 nan 8.290 nan 0.000 0.435 198 T N 0.893 115.537 114.554 0.149 0.000 2.746 198 T HA -0.128 4.222 4.350 0.001 0.000 0.267 198 T C 1.328 176.058 174.700 0.050 0.000 1.039 198 T CA 1.455 63.600 62.100 0.074 0.000 1.142 198 T CB -0.221 68.693 68.868 0.076 0.000 0.866 198 T HN 0.299 nan 8.240 nan 0.000 0.444 199 D N 1.322 121.750 120.400 0.047 0.000 2.097 199 D HA -0.027 4.613 4.640 0.001 0.000 0.195 199 D C 2.168 178.480 176.300 0.020 0.000 0.989 199 D CA 0.807 54.822 54.000 0.025 0.000 0.827 199 D CB -0.466 40.341 40.800 0.012 0.000 0.966 199 D HN 0.314 nan 8.370 nan 0.000 0.456 200 L N 0.588 121.825 121.223 0.023 0.000 2.046 200 L HA -0.062 4.279 4.340 0.001 0.000 0.208 200 L C 2.619 179.499 176.870 0.017 0.000 1.077 200 L CA 1.371 56.221 54.840 0.018 0.000 0.747 200 L CB -0.796 41.275 42.059 0.020 0.000 0.896 200 L HN 0.091 nan 8.230 nan 0.000 0.432 201 G N 0.262 109.074 108.800 0.022 0.000 2.418 201 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 201 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 201 G C 1.608 176.515 174.900 0.013 0.000 1.158 201 G CA 0.672 45.782 45.100 0.015 0.000 0.771 201 G HN 0.260 nan 8.290 nan 0.000 0.545 202 I N 0.519 121.099 120.570 0.015 0.000 2.226 202 I HA -0.132 4.039 4.170 0.001 0.000 0.245 202 I C 2.786 178.910 176.117 0.011 0.000 1.100 202 I CA 1.227 62.536 61.300 0.014 0.000 1.374 202 I CB -0.116 37.894 38.000 0.017 0.000 1.057 202 I HN 0.264 nan 8.210 nan 0.000 0.413 203 E N -0.240 119.966 120.200 0.011 0.000 2.110 203 E HA -0.241 4.109 4.350 0.001 0.000 0.193 203 E C 2.359 178.963 176.600 0.007 0.000 0.988 203 E CA 1.044 57.449 56.400 0.008 0.000 0.804 203 E CB -0.174 29.530 29.700 0.007 0.000 0.745 203 E HN 0.188 nan 8.360 nan 0.000 0.458 204 R N 0.086 120.591 120.500 0.008 0.000 2.189 204 R HA -0.091 4.250 4.340 0.001 0.000 0.223 204 R C 1.495 177.798 176.300 0.006 0.000 1.092 204 R CA 1.308 57.412 56.100 0.006 0.000 0.989 204 R CB -1.283 29.021 30.300 0.006 0.000 0.876 204 R HN 0.364 nan 8.270 nan 0.000 0.457 205 F N 0.681 120.635 119.950 0.007 0.000 2.898 205 F HA 0.586 5.113 4.527 0.001 0.000 0.290 205 F C 1.299 177.103 175.800 0.007 0.000 1.195 205 F CA 0.049 58.053 58.000 0.007 0.000 1.387 205 F CB -0.550 38.455 39.000 0.007 0.000 0.976 205 F HN 0.487 nan 8.300 nan 0.000 0.510 206 M N -3.579 116.025 119.600 0.007 0.000 1.893 206 M HA 0.206 4.687 4.480 0.001 0.000 0.389 206 M C 0.646 176.949 176.300 0.006 0.000 0.807 206 M CA 0.284 55.588 55.300 0.007 0.000 1.178 206 M CB -0.065 32.539 32.600 0.008 0.000 2.351 206 M HN -0.051 nan 8.290 nan 0.000 0.819 207 E N 2.589 122.792 120.200 0.005 0.000 2.015 207 E HA 0.004 4.354 4.350 0.001 0.000 0.191 207 E C 0.061 176.664 176.600 0.004 0.000 0.991 207 E CA 1.344 57.747 56.400 0.004 0.000 0.802 207 E CB -0.297 29.405 29.700 0.004 0.000 0.759 207 E HN 0.592 nan 8.360 nan 0.000 0.447 208 D N 0.000 120.402 120.400 0.004 0.000 6.856 208 D HA 0.000 4.641 4.640 0.001 0.000 0.175 208 D CA 0.000 54.002 54.000 0.004 0.000 0.868 208 D CB 0.000 40.802 40.800 0.003 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683