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 3g2t_1_B DATA FIRST_RESID 7 DATA SEQUENCE PETLEARINR ATNPLNKELD WASINGFcEQ LNEDFEGPPL ATRLLAHKIQ DATA SEQUENCE SPQEWEAIQA LTVLETcMKS CGKRFHDEVG KFRFLNELIK VVSPKYLGSR DATA SEQUENCE TSEKVKNKIL ELLYSWTVGL PEEVKIAEAY QMLKKQGIV 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.303 177.300 0.006 0.000 1.155 7 P CA 0.000 63.104 63.100 0.006 0.000 0.800 7 P CB 0.000 31.705 31.700 0.008 0.000 0.726 8 E N -0.464 119.742 120.200 0.010 0.000 2.440 8 E HA 0.602 4.957 4.350 0.009 0.000 0.263 8 E C -0.619 175.991 176.600 0.018 0.000 0.938 8 E CA -0.781 55.628 56.400 0.015 0.000 0.831 8 E CB 0.702 30.416 29.700 0.022 0.000 1.456 8 E HN 0.421 nan 8.360 nan 0.000 0.427 9 T N -1.034 113.535 114.554 0.025 0.000 2.860 9 T HA 0.094 4.449 4.350 0.009 0.000 0.299 9 T C 1.286 176.020 174.700 0.057 0.000 1.045 9 T CA -0.684 61.434 62.100 0.030 0.000 1.071 9 T CB 0.431 69.318 68.868 0.031 0.000 0.985 9 T HN 0.298 nan 8.240 nan 0.000 0.537 10 L N 1.064 122.319 121.223 0.054 0.000 2.127 10 L HA -0.023 4.322 4.340 0.009 0.000 0.211 10 L C 2.533 179.539 176.870 0.227 0.000 1.089 10 L CA 1.708 56.622 54.840 0.124 0.000 0.757 10 L CB -1.526 40.567 42.059 0.057 0.000 0.899 10 L HN 0.799 nan 8.230 nan 0.000 0.434 11 E N -0.900 119.379 120.200 0.131 0.000 2.028 11 E HA -0.115 4.240 4.350 0.009 0.000 0.191 11 E C 2.300 178.948 176.600 0.079 0.000 0.988 11 E CA 1.339 57.801 56.400 0.104 0.000 0.799 11 E CB -0.475 29.264 29.700 0.065 0.000 0.755 11 E HN 0.446 nan 8.360 nan 0.000 0.447 12 A N 1.070 123.928 122.820 0.064 0.000 1.948 12 A HA -0.255 4.070 4.320 0.009 0.000 0.220 12 A C 2.054 179.669 177.584 0.052 0.000 1.177 12 A CA 1.776 53.841 52.037 0.046 0.000 0.636 12 A CB -0.449 18.574 19.000 0.037 0.000 0.815 12 A HN 0.081 nan 8.150 nan 0.000 0.449 13 R N -1.431 119.130 120.500 0.101 0.000 2.066 13 R HA -0.043 4.302 4.340 0.009 0.000 0.232 13 R C 2.042 178.378 176.300 0.060 0.000 1.131 13 R CA 1.386 57.562 56.100 0.127 0.000 0.955 13 R CB -0.483 29.958 30.300 0.235 0.000 0.851 13 R HN 0.515 nan 8.270 nan 0.000 0.432 14 I N 1.906 122.492 120.570 0.027 0.000 2.394 14 I HA -0.222 3.953 4.170 0.009 0.000 0.251 14 I C 1.345 177.359 176.117 -0.173 0.000 1.136 14 I CA 1.426 62.563 61.300 -0.272 0.000 1.425 14 I CB -0.268 37.512 38.000 -0.367 0.000 1.079 14 I HN 0.085 nan 8.210 nan 0.000 0.425 15 N N 0.372 119.029 118.700 -0.072 0.000 2.120 15 N HA -0.184 4.561 4.740 0.009 0.000 0.188 15 N C 2.040 177.506 175.510 -0.074 0.000 1.024 15 N CA 1.147 54.162 53.050 -0.059 0.000 0.852 15 N CB -0.446 38.032 38.487 -0.016 0.000 1.003 15 N HN 0.377 nan 8.380 nan 0.000 0.424 16 R N 0.607 121.073 120.500 -0.056 0.000 2.075 16 R HA 0.071 4.416 4.340 0.009 0.000 0.232 16 R C 1.920 178.159 176.300 -0.102 0.000 1.126 16 R CA 1.190 57.257 56.100 -0.054 0.000 0.963 16 R CB -0.184 30.103 30.300 -0.021 0.000 0.858 16 R HN 0.181 nan 8.270 nan 0.000 0.435 17 A N -0.261 122.477 122.820 -0.136 0.000 2.070 17 A HA -0.109 4.216 4.320 0.009 0.000 0.220 17 A C 1.607 179.014 177.584 -0.294 0.000 1.159 17 A CA 1.818 53.732 52.037 -0.205 0.000 0.656 17 A CB -0.243 18.620 19.000 -0.228 0.000 0.800 17 A HN 0.554 nan 8.150 nan 0.000 0.453 18 T N -3.850 110.536 114.554 -0.280 0.000 3.231 18 T HA 0.174 4.529 4.350 0.009 0.000 0.292 18 T C 0.136 174.654 174.700 -0.304 0.000 1.001 18 T CA -0.462 61.428 62.100 -0.349 0.000 0.920 18 T CB -0.510 68.177 68.868 -0.303 0.000 1.140 18 T HN 0.202 nan 8.240 nan 0.000 0.525 19 N N 3.636 122.208 118.700 -0.212 0.000 2.440 19 N HA 0.090 4.835 4.740 0.009 0.000 0.265 19 N C -1.570 173.882 175.510 -0.097 0.000 1.239 19 N CA -1.333 51.646 53.050 -0.117 0.000 0.909 19 N CB 1.591 40.046 38.487 -0.054 0.000 1.066 19 N HN 0.107 nan 8.380 nan 0.000 0.474 20 P HA -0.090 nan 4.420 nan 0.000 0.228 20 P C 1.252 178.706 177.300 0.257 0.000 1.151 20 P CA 0.882 64.062 63.100 0.133 0.000 0.770 20 P CB 0.364 32.121 31.700 0.096 0.000 0.786 21 L N -1.598 119.713 121.223 0.146 0.000 2.446 21 L HA 0.066 4.411 4.340 0.009 0.000 0.219 21 L C 0.612 177.582 176.870 0.168 0.000 1.116 21 L CA -0.003 54.915 54.840 0.130 0.000 0.844 21 L CB -0.648 41.452 42.059 0.068 0.000 0.970 21 L HN -0.101 nan 8.230 nan 0.000 0.457 22 N N 1.418 120.251 118.700 0.223 0.000 2.359 22 N HA -0.060 4.685 4.740 0.009 0.000 0.261 22 N C 0.921 176.644 175.510 0.355 0.000 1.267 22 N CA 0.409 53.613 53.050 0.257 0.000 0.864 22 N CB 0.705 39.315 38.487 0.205 0.000 1.063 22 N HN 0.116 nan 8.380 nan 0.000 0.474 23 K N 1.295 121.796 120.400 0.169 0.000 2.243 23 K HA -0.027 4.298 4.320 0.009 0.000 0.201 23 K C 0.383 177.015 176.600 0.052 0.000 1.051 23 K CA 0.932 57.254 56.287 0.057 0.000 0.970 23 K CB 0.315 32.830 32.500 0.025 0.000 0.755 23 K HN 0.761 nan 8.250 nan 0.000 0.465 24 E N 0.063 120.365 120.200 0.171 0.000 2.449 24 E HA 0.289 4.645 4.350 0.009 0.000 0.278 24 E C -0.797 175.953 176.600 0.250 0.000 0.992 24 E CA -0.832 55.695 56.400 0.212 0.000 0.807 24 E CB 0.936 30.708 29.700 0.119 0.000 1.350 24 E HN -0.173 nan 8.360 nan 0.000 0.462 25 L N 1.267 122.596 121.223 0.177 0.000 2.559 25 L HA 0.002 4.347 4.340 0.009 0.000 0.282 25 L C 0.174 176.880 176.870 -0.274 0.000 1.232 25 L CA 0.433 55.160 54.840 -0.188 0.000 0.885 25 L CB -0.018 41.744 42.059 -0.495 0.000 1.131 25 L HN 0.581 nan 8.230 nan 0.000 0.498 26 D N 2.562 122.763 120.400 -0.331 0.000 2.499 26 D HA 0.084 4.730 4.640 0.009 0.000 0.225 26 D C 0.487 176.684 176.300 -0.172 0.000 1.124 26 D CA -0.268 53.633 54.000 -0.166 0.000 0.938 26 D CB 0.389 41.125 40.800 -0.107 0.000 1.014 26 D HN 0.340 nan 8.370 nan 0.000 0.517 27 W N 2.638 123.955 121.300 0.027 0.000 2.388 27 W HA -0.057 4.610 4.660 0.012 0.000 0.294 27 W C 2.380 178.912 176.519 0.022 0.000 1.212 27 W CA 0.815 58.174 57.345 0.024 0.000 1.271 27 W CB -0.009 29.468 29.460 0.030 0.000 1.126 27 W HN 0.523 nan 8.180 nan 0.000 0.535 28 A N -0.262 122.699 122.820 0.235 0.000 1.940 28 A HA -0.213 4.112 4.320 0.009 0.000 0.219 28 A C 1.990 179.636 177.584 0.104 0.000 1.176 28 A CA 2.262 54.386 52.037 0.145 0.000 0.631 28 A CB -1.029 18.033 19.000 0.104 0.000 0.814 28 A HN 0.192 nan 8.150 nan 0.000 0.446 29 S N -0.294 115.446 115.700 0.066 0.000 2.368 29 S HA -0.060 4.416 4.470 0.009 0.000 0.224 29 S C 1.812 176.445 174.600 0.054 0.000 1.029 29 S CA 1.297 59.521 58.200 0.039 0.000 0.988 29 S CB -0.457 62.735 63.200 -0.014 0.000 0.838 29 S HN 0.542 nan 8.310 nan 0.000 0.462 30 I N 2.232 122.813 120.570 0.019 0.000 2.163 30 I HA -0.226 3.949 4.170 0.009 0.000 0.243 30 I C 2.243 178.458 176.117 0.162 0.000 1.085 30 I CA 1.016 62.338 61.300 0.036 0.000 1.347 30 I CB -0.406 37.560 38.000 -0.055 0.000 1.044 30 I HN 0.262 nan 8.210 nan 0.000 0.408 31 N N 0.982 119.797 118.700 0.192 0.000 2.142 31 N HA -0.102 4.643 4.740 0.009 0.000 0.186 31 N C 1.930 177.499 175.510 0.098 0.000 1.023 31 N CA 1.562 54.706 53.050 0.157 0.000 0.852 31 N CB -0.570 38.011 38.487 0.156 0.000 0.998 31 N HN 0.422 nan 8.380 nan 0.000 0.424 32 G N 0.427 109.286 108.800 0.097 0.000 2.469 32 G HA2 -0.268 3.697 3.960 0.009 0.000 0.220 32 G HA3 -0.268 3.697 3.960 0.009 0.000 0.220 32 G C 1.426 176.366 174.900 0.066 0.000 1.136 32 G CA 0.342 45.481 45.100 0.066 0.000 0.759 32 G HN 0.306 nan 8.290 nan 0.000 0.562 33 F N 1.221 121.149 119.950 -0.035 0.000 2.075 33 F HA -0.172 4.360 4.527 0.008 0.000 0.297 33 F C 2.844 178.580 175.800 -0.105 0.000 1.113 33 F CA 1.821 59.784 58.000 -0.062 0.000 1.218 33 F CB -0.422 38.541 39.000 -0.061 0.000 0.984 33 F HN 0.210 nan 8.300 nan 0.000 0.472 34 c N 0.695 119.274 118.600 -0.036 0.000 2.413 34 c HA -0.173 4.402 4.570 0.009 0.000 0.277 34 c C 2.596 176.544 174.090 -0.237 0.000 1.265 34 c CA 0.948 57.148 56.329 -0.215 0.000 1.752 34 c CB -1.179 41.278 42.510 -0.090 0.000 1.998 34 c HN 0.489 nan 8.230 nan 0.000 0.489 35 E N 0.263 120.383 120.200 -0.135 0.000 2.265 35 E HA -0.180 4.175 4.350 0.009 0.000 0.196 35 E C 1.994 178.507 176.600 -0.145 0.000 0.996 35 E CA 1.149 57.481 56.400 -0.112 0.000 0.832 35 E CB -0.262 29.406 29.700 -0.053 0.000 0.756 35 E HN 0.678 nan 8.360 nan 0.000 0.491 36 Q N -0.004 119.670 119.800 -0.209 0.000 2.352 36 Q HA 0.013 4.358 4.340 0.009 0.000 0.212 36 Q C 1.834 177.685 176.000 -0.248 0.000 0.888 36 Q CA 0.066 55.752 55.803 -0.196 0.000 0.934 36 Q CB 0.198 28.837 28.738 -0.166 0.000 1.093 36 Q HN 0.238 nan 8.270 nan 0.000 0.523 37 L N -1.764 119.242 121.223 -0.363 0.000 2.395 37 L HA 0.215 4.560 4.340 0.009 0.000 0.218 37 L C 0.712 177.462 176.870 -0.199 0.000 1.130 37 L CA 1.181 55.797 54.840 -0.373 0.000 0.826 37 L CB -0.516 41.187 42.059 -0.594 0.000 0.941 37 L HN -0.021 nan 8.230 nan 0.000 0.451 38 N N 1.714 120.321 118.700 -0.156 0.000 2.466 38 N HA -0.080 4.665 4.740 0.009 0.000 0.211 38 N C 1.215 176.716 175.510 -0.015 0.000 1.256 38 N CA 0.742 53.755 53.050 -0.060 0.000 0.840 38 N CB -0.066 38.387 38.487 -0.055 0.000 1.079 38 N HN 0.772 nan 8.380 nan 0.000 0.466 39 E N 0.060 120.237 120.200 -0.038 0.000 2.216 39 E HA -0.098 4.257 4.350 0.009 0.000 0.192 39 E C -0.288 176.311 176.600 -0.001 0.000 0.988 39 E CA 0.726 57.107 56.400 -0.032 0.000 0.834 39 E CB 0.075 29.746 29.700 -0.049 0.000 0.772 39 E HN 0.316 nan 8.360 nan 0.000 0.479 40 D N -1.611 118.810 120.400 0.035 0.000 2.825 40 D HA 0.148 4.793 4.640 0.009 0.000 0.327 40 D C -0.001 176.440 176.300 0.234 0.000 1.277 40 D CA -0.867 53.181 54.000 0.080 0.000 0.950 40 D CB -0.497 40.317 40.800 0.024 0.000 1.438 40 D HN -0.052 nan 8.370 nan 0.000 0.526 41 F N -0.514 119.417 119.950 -0.033 0.000 2.661 41 F HA 0.056 4.587 4.527 0.008 0.000 0.298 41 F C 1.676 177.462 175.800 -0.023 0.000 1.137 41 F CA 0.336 58.318 58.000 -0.029 0.000 1.454 41 F CB 0.322 39.307 39.000 -0.026 0.000 1.103 41 F HN 0.278 nan 8.300 nan 0.000 0.577 42 E N -0.103 120.188 120.200 0.153 0.000 2.435 42 E HA -0.028 4.328 4.350 0.009 0.000 0.195 42 E C 2.309 178.935 176.600 0.044 0.000 1.029 42 E CA 0.478 56.923 56.400 0.075 0.000 0.865 42 E CB -0.115 29.619 29.700 0.056 0.000 0.833 42 E HN 0.371 nan 8.360 nan 0.000 0.510 43 G N 1.971 110.795 108.800 0.040 0.000 2.453 43 G HA2 -0.186 3.779 3.960 0.009 0.000 0.215 43 G HA3 -0.186 3.779 3.960 0.009 0.000 0.215 43 G C -0.851 174.043 174.900 -0.009 0.000 1.201 43 G CA 0.448 45.545 45.100 -0.005 0.000 0.784 43 G HN 0.234 nan 8.290 nan 0.000 0.545 44 P HA -0.075 nan 4.420 nan 0.000 0.215 44 P C -1.125 176.212 177.300 0.062 0.000 1.157 44 P CA 2.172 65.315 63.100 0.071 0.000 0.874 44 P CB -0.831 30.881 31.700 0.019 0.000 0.790 45 P HA -0.140 nan 4.420 nan 0.000 0.216 45 P C 1.747 179.078 177.300 0.052 0.000 1.153 45 P CA 1.050 64.155 63.100 0.007 0.000 0.848 45 P CB -0.428 31.273 31.700 0.003 0.000 0.787 46 L N 0.597 121.853 121.223 0.056 0.000 2.012 46 L HA -0.117 4.228 4.340 0.009 0.000 0.210 46 L C 2.451 179.400 176.870 0.132 0.000 1.073 46 L CA 2.234 57.121 54.840 0.077 0.000 0.748 46 L CB -1.784 40.308 42.059 0.055 0.000 0.891 46 L HN -0.070 nan 8.230 nan 0.000 0.431 47 A N -2.080 120.824 122.820 0.140 0.000 1.933 47 A HA -0.220 4.105 4.320 0.009 0.000 0.218 47 A C 2.360 180.144 177.584 0.335 0.000 1.175 47 A CA 2.231 54.438 52.037 0.284 0.000 0.628 47 A CB -1.184 17.888 19.000 0.120 0.000 0.814 47 A HN 0.511 nan 8.150 nan 0.000 0.444 48 T N -1.336 113.334 114.554 0.192 0.000 2.821 48 T HA -0.081 4.275 4.350 0.009 0.000 0.267 48 T C 2.132 176.988 174.700 0.260 0.000 1.046 48 T CA 1.553 63.673 62.100 0.033 0.000 1.139 48 T CB -0.163 68.570 68.868 -0.224 0.000 0.871 48 T HN 0.512 nan 8.240 nan 0.000 0.454 49 R N 0.018 120.647 120.500 0.215 0.000 2.073 49 R HA 0.154 4.499 4.340 0.009 0.000 0.229 49 R C 2.345 178.774 176.300 0.216 0.000 1.120 49 R CA 0.892 57.118 56.100 0.210 0.000 0.967 49 R CB -0.227 30.153 30.300 0.134 0.000 0.862 49 R HN 0.347 nan 8.270 nan 0.000 0.436 50 L N 0.185 121.535 121.223 0.212 0.000 2.027 50 L HA -0.194 4.151 4.340 0.009 0.000 0.206 50 L C 2.241 179.225 176.870 0.190 0.000 1.074 50 L CA 1.228 56.185 54.840 0.195 0.000 0.745 50 L CB -0.502 41.683 42.059 0.210 0.000 0.898 50 L HN 0.212 nan 8.230 nan 0.000 0.433 51 L N -0.166 121.193 121.223 0.226 0.000 2.013 51 L HA -0.266 4.079 4.340 0.009 0.000 0.212 51 L C 2.924 179.951 176.870 0.260 0.000 1.073 51 L CA 1.425 56.397 54.840 0.221 0.000 0.753 51 L CB -0.806 41.447 42.059 0.322 0.000 0.890 51 L HN 0.277 nan 8.230 nan 0.000 0.432 52 A N -1.168 121.872 122.820 0.368 0.000 1.917 52 A HA -0.305 4.020 4.320 0.009 0.000 0.219 52 A C 2.281 179.942 177.584 0.128 0.000 1.182 52 A CA 1.995 54.157 52.037 0.207 0.000 0.633 52 A CB -1.006 18.104 19.000 0.184 0.000 0.819 52 A HN 0.572 nan 8.150 nan 0.000 0.448 53 H N -0.201 118.912 119.070 0.071 0.000 2.299 53 H HA -0.093 4.466 4.556 0.006 0.000 0.302 53 H C 1.724 177.061 175.328 0.014 0.000 1.078 53 H CA 1.730 57.799 56.048 0.034 0.000 1.323 53 H CB 0.020 29.804 29.762 0.037 0.000 1.381 53 H HN 0.275 nan 8.280 nan 0.000 0.498 54 K N 0.862 121.223 120.400 -0.065 0.000 2.032 54 K HA -0.135 4.190 4.320 0.009 0.000 0.209 54 K C 2.430 178.953 176.600 -0.128 0.000 1.048 54 K CA 1.022 57.225 56.287 -0.139 0.000 0.927 54 K CB -0.627 31.818 32.500 -0.092 0.000 0.712 54 K HN 0.422 nan 8.250 nan 0.000 0.441 55 I N 1.520 122.057 120.570 -0.056 0.000 2.454 55 I HA -0.254 3.921 4.170 0.009 0.000 0.254 55 I C 1.807 177.887 176.117 -0.063 0.000 1.156 55 I CA 1.204 62.480 61.300 -0.039 0.000 1.433 55 I CB -0.190 37.819 38.000 0.015 0.000 1.082 55 I HN 0.210 nan 8.210 nan 0.000 0.432 56 Q N -0.025 119.721 119.800 -0.091 0.000 2.322 56 Q HA 0.091 4.436 4.340 0.009 0.000 0.203 56 Q C 0.745 176.676 176.000 -0.115 0.000 0.923 56 Q CA -0.157 55.594 55.803 -0.087 0.000 0.949 56 Q CB 0.262 28.959 28.738 -0.068 0.000 1.039 56 Q HN 0.275 nan 8.270 nan 0.000 0.496 57 S N 1.483 117.096 115.700 -0.145 0.000 2.549 57 S HA 0.084 4.559 4.470 0.009 0.000 0.283 57 S C -1.634 172.928 174.600 -0.064 0.000 1.320 57 S CA -1.356 56.763 58.200 -0.136 0.000 1.058 57 S CB 0.759 63.875 63.200 -0.141 0.000 0.882 57 S HN 0.014 nan 8.310 nan 0.000 0.498 58 P HA -0.070 nan 4.420 nan 0.000 0.221 58 P C -0.311 176.988 177.300 -0.002 0.000 1.145 58 P CA 1.041 64.132 63.100 -0.015 0.000 0.795 58 P CB 0.061 31.756 31.700 -0.008 0.000 0.775 59 Q N -0.097 119.699 119.800 -0.006 0.000 2.377 59 Q HA 0.070 4.415 4.340 0.009 0.000 0.249 59 Q C 1.086 177.111 176.000 0.042 0.000 1.005 59 Q CA -0.133 55.683 55.803 0.022 0.000 0.912 59 Q CB 0.900 29.650 28.738 0.021 0.000 1.223 59 Q HN 0.269 nan 8.270 nan 0.000 0.459 60 E N 4.074 124.316 120.200 0.070 0.000 2.070 60 E HA -0.234 4.121 4.350 0.009 0.000 0.197 60 E C 1.131 177.828 176.600 0.162 0.000 1.004 60 E CA 1.315 57.770 56.400 0.091 0.000 0.805 60 E CB 0.095 29.849 29.700 0.092 0.000 0.744 60 E HN 0.847 nan 8.360 nan 0.000 0.451 61 W N 1.521 122.800 121.300 -0.035 0.000 2.402 61 W HA -0.175 4.489 4.660 0.007 0.000 0.286 61 W C 1.881 178.369 176.519 -0.053 0.000 1.221 61 W CA 1.207 58.528 57.345 -0.041 0.000 1.257 61 W CB 0.089 29.526 29.460 -0.038 0.000 1.120 61 W HN 0.216 nan 8.180 nan 0.000 0.551 62 E N 0.672 120.829 120.200 -0.071 0.000 2.051 62 E HA -0.206 4.150 4.350 0.009 0.000 0.192 62 E C 2.330 178.808 176.600 -0.203 0.000 0.991 62 E CA 1.702 57.977 56.400 -0.210 0.000 0.799 62 E CB -0.380 29.250 29.700 -0.117 0.000 0.748 62 E HN 0.172 nan 8.360 nan 0.000 0.449 63 A N 1.173 123.928 122.820 -0.108 0.000 1.930 63 A HA -0.136 4.189 4.320 0.009 0.000 0.217 63 A C 2.169 179.699 177.584 -0.090 0.000 1.175 63 A CA 1.054 53.040 52.037 -0.086 0.000 0.627 63 A CB -0.440 18.535 19.000 -0.041 0.000 0.815 63 A HN 0.333 nan 8.150 nan 0.000 0.443 64 I N -0.217 120.309 120.570 -0.073 0.000 2.252 64 I HA -0.236 3.939 4.170 0.009 0.000 0.245 64 I C 2.582 178.580 176.117 -0.198 0.000 1.102 64 I CA 1.498 62.770 61.300 -0.046 0.000 1.385 64 I CB -1.286 36.796 38.000 0.137 0.000 1.064 64 I HN 0.494 nan 8.210 nan 0.000 0.414 65 Q N 0.327 119.851 119.800 -0.460 0.000 2.119 65 Q HA -0.132 4.213 4.340 0.009 0.000 0.201 65 Q C 2.394 178.189 176.000 -0.342 0.000 0.972 65 Q CA 1.714 57.177 55.803 -0.567 0.000 0.847 65 Q CB -0.136 28.085 28.738 -0.862 0.000 0.903 65 Q HN 0.525 nan 8.270 nan 0.000 0.433 66 A N 0.671 123.335 122.820 -0.260 0.000 1.933 66 A HA -0.147 4.178 4.320 0.009 0.000 0.218 66 A C 2.015 179.564 177.584 -0.058 0.000 1.175 66 A CA 1.014 52.950 52.037 -0.167 0.000 0.628 66 A CB -0.575 18.350 19.000 -0.125 0.000 0.814 66 A HN 0.289 nan 8.150 nan 0.000 0.444 67 L N -0.721 120.482 121.223 -0.034 0.000 2.131 67 L HA -0.143 4.202 4.340 0.009 0.000 0.210 67 L C 2.670 179.571 176.870 0.052 0.000 1.092 67 L CA 1.648 56.512 54.840 0.041 0.000 0.759 67 L CB -0.644 41.429 42.059 0.025 0.000 0.903 67 L HN 0.323 nan 8.230 nan 0.000 0.435 68 T N -0.928 113.613 114.554 -0.022 0.000 2.904 68 T HA -0.106 4.249 4.350 0.009 0.000 0.267 68 T C 2.000 176.713 174.700 0.021 0.000 1.059 68 T CA 1.056 63.151 62.100 -0.008 0.000 1.137 68 T CB -0.060 68.729 68.868 -0.131 0.000 0.879 68 T HN 0.055 nan 8.240 nan 0.000 0.467 69 V N 1.769 121.657 119.914 -0.044 0.000 2.261 69 V HA -0.119 4.007 4.120 0.009 0.000 0.246 69 V C 2.403 178.587 176.094 0.150 0.000 1.047 69 V CA 1.410 63.712 62.300 0.003 0.000 1.015 69 V CB -0.781 30.946 31.823 -0.161 0.000 0.642 69 V HN 0.344 nan 8.190 nan 0.000 0.446 70 L N 0.602 121.945 121.223 0.199 0.000 2.042 70 L HA -0.226 4.120 4.340 0.009 0.000 0.210 70 L C 2.481 179.614 176.870 0.438 0.000 1.076 70 L CA 2.557 57.618 54.840 0.370 0.000 0.749 70 L CB -0.773 41.541 42.059 0.425 0.000 0.893 70 L HN 0.521 nan 8.230 nan 0.000 0.432 71 E N -1.388 119.028 120.200 0.360 0.000 2.110 71 E HA -0.213 4.142 4.350 0.009 0.000 0.193 71 E C 1.805 178.603 176.600 0.330 0.000 0.988 71 E CA 1.757 58.383 56.400 0.376 0.000 0.804 71 E CB -0.098 29.742 29.700 0.233 0.000 0.745 71 E HN 0.623 nan 8.360 nan 0.000 0.458 72 T N 0.048 114.767 114.554 0.274 0.000 2.737 72 T HA -0.133 4.222 4.350 0.009 0.000 0.265 72 T C 2.030 176.844 174.700 0.190 0.000 1.038 72 T CA 1.231 63.479 62.100 0.247 0.000 1.144 72 T CB -0.413 68.632 68.868 0.294 0.000 0.866 72 T HN 0.328 nan 8.240 nan 0.000 0.434 73 c N 1.455 120.150 118.600 0.158 0.000 2.435 73 c HA 0.084 4.659 4.570 0.009 0.000 0.279 73 c C 2.827 176.999 174.090 0.136 0.000 1.321 73 c CA 0.263 56.582 56.329 -0.018 0.000 1.752 73 c CB -1.069 41.243 42.510 -0.331 0.000 1.959 73 c HN 0.479 nan 8.230 nan 0.000 0.500 74 M N 0.904 120.738 119.600 0.390 0.000 2.159 74 M HA -0.116 4.369 4.480 0.009 0.000 0.263 74 M C 2.145 178.659 176.300 0.357 0.000 1.063 74 M CA 1.577 57.126 55.300 0.414 0.000 1.110 74 M CB -1.032 31.697 32.600 0.214 0.000 1.374 74 M HN 0.450 nan 8.290 nan 0.000 0.411 75 K N 0.116 120.677 120.400 0.268 0.000 2.057 75 K HA -0.100 4.225 4.320 0.009 0.000 0.206 75 K C 2.046 178.729 176.600 0.140 0.000 1.050 75 K CA 1.889 58.293 56.287 0.195 0.000 0.935 75 K CB -0.079 32.520 32.500 0.164 0.000 0.715 75 K HN 0.388 nan 8.250 nan 0.000 0.439 76 S N -0.769 114.990 115.700 0.098 0.000 2.503 76 S HA 0.079 4.554 4.470 0.009 0.000 0.217 76 S C 0.986 175.568 174.600 -0.031 0.000 0.999 76 S CA -0.457 57.760 58.200 0.028 0.000 0.914 76 S CB -0.037 63.170 63.200 0.012 0.000 0.782 76 S HN 0.110 nan 8.310 nan 0.000 0.520 77 C N 1.194 120.460 119.300 -0.057 0.000 2.349 77 C HA 0.877 5.342 4.460 0.009 0.000 0.361 77 C C 1.496 176.282 174.990 -0.340 0.000 1.189 77 C CA -0.367 58.547 59.018 -0.174 0.000 2.155 77 C CB 0.922 28.509 27.740 -0.254 0.000 2.336 77 C HN 0.614 nan 8.230 nan 0.000 0.540 78 G N 0.267 108.857 108.800 -0.351 0.000 2.940 78 G HA2 0.273 4.238 3.960 0.009 0.000 0.164 78 G HA3 0.273 4.238 3.960 0.009 0.000 0.164 78 G C 0.811 175.418 174.900 -0.488 0.000 1.326 78 G CA -0.148 44.710 45.100 -0.403 0.000 1.020 78 G HN 0.720 nan 8.290 nan 0.000 0.586 79 K N -0.261 119.983 120.400 -0.259 0.000 2.026 79 K HA -0.046 4.279 4.320 0.009 0.000 0.208 79 K C 2.663 179.155 176.600 -0.180 0.000 1.048 79 K CA 0.925 57.105 56.287 -0.178 0.000 0.929 79 K CB -0.169 32.262 32.500 -0.115 0.000 0.713 79 K HN 0.302 nan 8.250 nan 0.000 0.439 80 R N -0.587 119.793 120.500 -0.201 0.000 2.096 80 R HA -0.138 4.207 4.340 0.009 0.000 0.235 80 R C 2.293 178.500 176.300 -0.155 0.000 1.127 80 R CA 1.387 57.352 56.100 -0.225 0.000 0.968 80 R CB -0.365 29.733 30.300 -0.338 0.000 0.861 80 R HN 0.221 nan 8.270 nan 0.000 0.440 81 F N 0.984 120.774 119.950 -0.266 0.000 2.163 81 F HA -0.115 4.417 4.527 0.008 0.000 0.297 81 F C 2.031 177.721 175.800 -0.183 0.000 1.094 81 F CA 1.446 59.304 58.000 -0.235 0.000 1.290 81 F CB -0.280 38.580 39.000 -0.233 0.000 1.017 81 F HN 0.053 nan 8.300 nan 0.000 0.483 82 H N -0.869 118.037 119.070 -0.272 0.000 2.387 82 H HA -0.186 4.375 4.556 0.008 0.000 0.299 82 H C 1.599 176.678 175.328 -0.415 0.000 1.099 82 H CA 1.070 56.878 56.048 -0.399 0.000 1.315 82 H CB -0.059 29.555 29.762 -0.248 0.000 1.380 82 H HN 0.232 nan 8.280 nan 0.000 0.513 83 D N 0.167 120.453 120.400 -0.191 0.000 2.144 83 D HA -0.107 4.539 4.640 0.009 0.000 0.200 83 D C 2.097 178.249 176.300 -0.246 0.000 0.978 83 D CA 0.751 54.631 54.000 -0.200 0.000 0.833 83 D CB -0.019 40.681 40.800 -0.166 0.000 0.961 83 D HN 0.407 nan 8.370 nan 0.000 0.470 84 E N 0.343 120.357 120.200 -0.310 0.000 2.072 84 E HA -0.064 4.291 4.350 0.009 0.000 0.190 84 E C 2.403 178.770 176.600 -0.389 0.000 0.982 84 E CA 0.278 56.493 56.400 -0.308 0.000 0.803 84 E CB -0.277 29.239 29.700 -0.306 0.000 0.755 84 E HN 0.139 nan 8.360 nan 0.000 0.453 85 V N 0.993 120.509 119.914 -0.663 0.000 2.490 85 V HA -0.163 3.962 4.120 0.009 0.000 0.250 85 V C 2.153 178.101 176.094 -0.242 0.000 1.061 85 V CA 1.889 63.789 62.300 -0.666 0.000 1.064 85 V CB -0.730 30.507 31.823 -0.977 0.000 0.670 85 V HN 0.312 nan 8.190 nan 0.000 0.461 86 G N -0.646 107.977 108.800 -0.294 0.000 3.026 86 G HA2 -0.009 3.956 3.960 0.009 0.000 0.208 86 G HA3 -0.009 3.956 3.960 0.009 0.000 0.208 86 G C 0.598 175.355 174.900 -0.237 0.000 1.169 86 G CA -0.173 44.788 45.100 -0.231 0.000 0.788 86 G HN 0.400 nan 8.290 nan 0.000 0.533 87 K N -0.450 119.848 120.400 -0.169 0.000 2.110 87 K HA 0.386 4.712 4.320 0.009 0.000 0.263 87 K C 0.318 176.861 176.600 -0.095 0.000 0.975 87 K CA -0.937 55.244 56.287 -0.176 0.000 0.895 87 K CB 1.039 33.496 32.500 -0.072 0.000 1.060 87 K HN -0.042 nan 8.250 nan 0.000 0.448 88 F N 1.204 121.175 119.950 0.034 0.000 2.269 88 F HA -0.094 4.438 4.527 0.008 0.000 0.301 88 F C 2.331 178.142 175.800 0.019 0.000 1.082 88 F CA 0.987 59.000 58.000 0.022 0.000 1.360 88 F CB -0.388 38.616 39.000 0.007 0.000 1.041 88 F HN 0.607 nan 8.300 nan 0.000 0.512 89 R N -0.637 119.979 120.500 0.194 0.000 2.154 89 R HA -0.255 4.090 4.340 0.009 0.000 0.248 89 R C 2.077 178.469 176.300 0.155 0.000 1.155 89 R CA 1.897 58.080 56.100 0.138 0.000 0.979 89 R CB -0.499 29.864 30.300 0.105 0.000 0.869 89 R HN 0.329 nan 8.270 nan 0.000 0.452 90 F N -0.604 119.362 119.950 0.025 0.000 2.419 90 F HA 0.073 4.604 4.527 0.007 0.000 0.283 90 F C 1.553 177.386 175.800 0.055 0.000 1.044 90 F CA 0.136 58.147 58.000 0.019 0.000 1.376 90 F CB -0.249 38.729 39.000 -0.036 0.000 1.131 90 F HN -0.101 nan 8.300 nan 0.000 0.585 91 L N 1.399 122.653 121.223 0.052 0.000 2.043 91 L HA -0.282 4.064 4.340 0.009 0.000 0.212 91 L C 2.050 178.901 176.870 -0.031 0.000 1.075 91 L CA 1.574 56.440 54.840 0.043 0.000 0.752 91 L CB -1.777 40.423 42.059 0.236 0.000 0.891 91 L HN 0.201 nan 8.230 nan 0.000 0.432 92 N N -0.341 118.368 118.700 0.016 0.000 2.192 92 N HA -0.185 4.560 4.740 0.009 0.000 0.188 92 N C 1.681 177.082 175.510 -0.182 0.000 1.013 92 N CA 0.982 53.985 53.050 -0.079 0.000 0.863 92 N CB -0.111 38.337 38.487 -0.065 0.000 0.990 92 N HN 0.398 nan 8.380 nan 0.000 0.430 93 E N 0.459 120.521 120.200 -0.231 0.000 2.152 93 E HA -0.019 4.336 4.350 0.009 0.000 0.192 93 E C 2.193 178.644 176.600 -0.249 0.000 0.983 93 E CA 0.322 56.571 56.400 -0.252 0.000 0.818 93 E CB -0.221 29.309 29.700 -0.283 0.000 0.758 93 E HN 0.422 nan 8.360 nan 0.000 0.467 94 L N 0.287 121.333 121.223 -0.294 0.000 2.093 94 L HA -0.084 4.261 4.340 0.009 0.000 0.208 94 L C 2.488 179.305 176.870 -0.088 0.000 1.085 94 L CA 0.711 55.451 54.840 -0.165 0.000 0.755 94 L CB -0.381 41.607 42.059 -0.118 0.000 0.904 94 L HN 0.048 nan 8.230 nan 0.000 0.435 95 I N -0.054 120.461 120.570 -0.091 0.000 2.226 95 I HA -0.288 3.887 4.170 0.009 0.000 0.245 95 I C 2.491 178.547 176.117 -0.101 0.000 1.100 95 I CA 1.370 62.629 61.300 -0.070 0.000 1.374 95 I CB -0.251 37.705 38.000 -0.073 0.000 1.057 95 I HN 0.169 nan 8.210 nan 0.000 0.413 96 K N 0.249 120.522 120.400 -0.212 0.000 2.113 96 K HA -0.163 4.162 4.320 0.009 0.000 0.208 96 K C 2.013 178.609 176.600 -0.007 0.000 1.047 96 K CA 1.291 57.448 56.287 -0.217 0.000 0.928 96 K CB -0.233 32.080 32.500 -0.312 0.000 0.716 96 K HN 0.161 nan 8.250 nan 0.000 0.446 97 V N 0.903 120.798 119.914 -0.033 0.000 2.427 97 V HA -0.176 3.950 4.120 0.009 0.000 0.248 97 V C 2.097 178.202 176.094 0.018 0.000 1.051 97 V CA 1.787 64.084 62.300 -0.004 0.000 1.048 97 V CB -0.122 31.686 31.823 -0.026 0.000 0.666 97 V HN 0.279 nan 8.190 nan 0.000 0.456 98 V N -3.038 116.886 119.914 0.018 0.000 3.506 98 V HA 0.220 4.346 4.120 0.009 0.000 0.263 98 V C 1.105 177.225 176.094 0.043 0.000 1.203 98 V CA 0.598 62.914 62.300 0.025 0.000 1.133 98 V CB 0.211 32.046 31.823 0.020 0.000 0.802 98 V HN 0.340 nan 8.190 nan 0.000 0.459 99 S N 2.306 118.054 115.700 0.079 0.000 2.513 99 S HA 0.410 4.885 4.470 0.009 0.000 0.276 99 S C -0.849 173.810 174.600 0.099 0.000 1.254 99 S CA -1.004 57.267 58.200 0.118 0.000 1.053 99 S CB 1.343 64.693 63.200 0.250 0.000 0.958 99 S HN 0.381 nan 8.310 nan 0.000 0.491 100 P HA -0.063 nan 4.420 nan 0.000 0.222 100 P C 0.600 177.878 177.300 -0.036 0.000 1.147 100 P CA 1.007 64.111 63.100 0.007 0.000 0.790 100 P CB 0.097 31.792 31.700 -0.007 0.000 0.780 101 K N -1.878 118.483 120.400 -0.065 0.000 2.283 101 K HA -0.079 4.246 4.320 0.009 0.000 0.202 101 K C 1.209 177.500 176.600 -0.516 0.000 1.048 101 K CA 1.136 57.257 56.287 -0.278 0.000 0.948 101 K CB -0.187 32.103 32.500 -0.349 0.000 0.742 101 K HN 0.275 nan 8.250 nan 0.000 0.458 102 Y N -0.839 119.452 120.300 -0.015 0.000 2.710 102 Y HA 0.180 4.735 4.550 0.008 0.000 0.117 102 Y C 1.441 177.334 175.900 -0.012 0.000 0.875 102 Y CA -0.517 57.575 58.100 -0.013 0.000 1.795 102 Y CB 0.159 38.609 38.460 -0.016 0.000 1.154 102 Y HN -0.282 nan 8.280 nan 0.000 0.308 103 L N 0.299 121.633 121.223 0.186 0.000 2.607 103 L HA 0.255 4.600 4.340 0.009 0.000 0.228 103 L C 2.010 178.912 176.870 0.054 0.000 1.123 103 L CA 0.541 55.433 54.840 0.086 0.000 0.890 103 L CB -0.484 41.613 42.059 0.064 0.000 1.103 103 L HN 0.587 nan 8.230 nan 0.000 0.468 104 G N -0.101 108.735 108.800 0.061 0.000 2.432 104 G HA2 -0.215 3.750 3.960 0.009 0.000 0.219 104 G HA3 -0.215 3.750 3.960 0.009 0.000 0.219 104 G C 1.662 176.574 174.900 0.020 0.000 1.135 104 G CA 0.872 45.995 45.100 0.038 0.000 0.767 104 G HN 0.332 nan 8.290 nan 0.000 0.550 105 S N 0.318 116.026 115.700 0.014 0.000 2.423 105 S HA -0.046 4.429 4.470 0.009 0.000 0.231 105 S C 2.124 176.727 174.600 0.005 0.000 1.014 105 S CA 1.068 59.271 58.200 0.004 0.000 0.965 105 S CB -0.065 63.133 63.200 -0.003 0.000 0.785 105 S HN 0.702 nan 8.310 nan 0.000 0.495 106 R N 0.614 121.119 120.500 0.009 0.000 2.472 106 R HA 0.228 4.573 4.340 0.009 0.000 0.279 106 R C -0.472 175.834 176.300 0.009 0.000 0.953 106 R CA -0.049 56.056 56.100 0.008 0.000 1.088 106 R CB -0.177 30.128 30.300 0.008 0.000 1.197 106 R HN 0.039 nan 8.270 nan 0.000 0.536 107 T N 2.166 116.727 114.554 0.011 0.000 2.837 107 T HA 0.195 4.551 4.350 0.009 0.000 0.285 107 T C 0.233 174.940 174.700 0.011 0.000 0.984 107 T CA -0.464 61.643 62.100 0.011 0.000 1.049 107 T CB 1.725 70.600 68.868 0.012 0.000 0.947 107 T HN 0.317 nan 8.240 nan 0.000 0.472 108 S N 1.965 117.672 115.700 0.013 0.000 2.579 108 S HA 0.129 4.605 4.470 0.009 0.000 0.275 108 S C 1.206 175.813 174.600 0.013 0.000 1.345 108 S CA -0.559 57.649 58.200 0.013 0.000 1.031 108 S CB 0.839 64.050 63.200 0.019 0.000 0.892 108 S HN 0.692 nan 8.310 nan 0.000 0.529 109 E N 1.416 121.622 120.200 0.010 0.000 2.130 109 E HA -0.161 4.194 4.350 0.009 0.000 0.196 109 E C 1.883 178.490 176.600 0.012 0.000 0.998 109 E CA 1.646 58.051 56.400 0.008 0.000 0.806 109 E CB -0.163 29.540 29.700 0.005 0.000 0.738 109 E HN 0.806 nan 8.360 nan 0.000 0.459 110 K N -0.453 119.957 120.400 0.017 0.000 2.002 110 K HA -0.142 4.184 4.320 0.009 0.000 0.209 110 K C 1.961 178.577 176.600 0.026 0.000 1.048 110 K CA 1.567 57.869 56.287 0.024 0.000 0.930 110 K CB -0.143 32.378 32.500 0.034 0.000 0.714 110 K HN 0.015 nan 8.250 nan 0.000 0.438 111 V N 1.751 121.681 119.914 0.027 0.000 2.255 111 V HA -0.280 3.846 4.120 0.009 0.000 0.247 111 V C 2.210 178.311 176.094 0.013 0.000 1.051 111 V CA 1.960 64.273 62.300 0.021 0.000 1.018 111 V CB -0.440 31.393 31.823 0.018 0.000 0.641 111 V HN 0.364 nan 8.190 nan 0.000 0.445 112 K N 0.109 120.516 120.400 0.011 0.000 2.063 112 K HA -0.208 4.117 4.320 0.009 0.000 0.208 112 K C 1.986 178.591 176.600 0.009 0.000 1.048 112 K CA 1.987 58.280 56.287 0.010 0.000 0.928 112 K CB -0.411 32.095 32.500 0.010 0.000 0.713 112 K HN 0.584 nan 8.250 nan 0.000 0.442 113 N N 0.678 119.384 118.700 0.009 0.000 2.104 113 N HA -0.203 4.542 4.740 0.009 0.000 0.190 113 N C 1.804 177.315 175.510 0.002 0.000 1.024 113 N CA 0.998 54.052 53.050 0.007 0.000 0.853 113 N CB -0.039 38.452 38.487 0.007 0.000 1.008 113 N HN 0.016 nan 8.380 nan 0.000 0.424 114 K N 1.571 121.973 120.400 0.002 0.000 2.097 114 K HA -0.025 4.300 4.320 0.009 0.000 0.206 114 K C 1.640 178.215 176.600 -0.041 0.000 1.049 114 K CA 1.008 57.288 56.287 -0.011 0.000 0.933 114 K CB -0.218 32.285 32.500 0.006 0.000 0.717 114 K HN 0.180 nan 8.250 nan 0.000 0.442 115 I N 0.305 120.860 120.570 -0.025 0.000 2.202 115 I HA -0.270 3.906 4.170 0.009 0.000 0.242 115 I C 1.983 178.078 176.117 -0.037 0.000 1.091 115 I CA 1.031 62.309 61.300 -0.037 0.000 1.368 115 I CB -0.214 37.783 38.000 -0.004 0.000 1.058 115 I HN 0.106 nan 8.210 nan 0.000 0.410 116 L N 0.217 121.450 121.223 0.017 0.000 2.046 116 L HA -0.227 4.118 4.340 0.009 0.000 0.208 116 L C 2.584 179.496 176.870 0.071 0.000 1.077 116 L CA 1.556 56.453 54.840 0.096 0.000 0.747 116 L CB -0.751 41.365 42.059 0.095 0.000 0.896 116 L HN 0.323 nan 8.230 nan 0.000 0.432 117 E N 0.803 121.002 120.200 -0.002 0.000 2.077 117 E HA -0.221 4.134 4.350 0.009 0.000 0.193 117 E C 2.414 178.919 176.600 -0.159 0.000 0.989 117 E CA 1.039 57.424 56.400 -0.025 0.000 0.800 117 E CB -0.018 29.667 29.700 -0.024 0.000 0.746 117 E HN 0.417 nan 8.360 nan 0.000 0.452 118 L N 0.547 121.585 121.223 -0.308 0.000 2.012 118 L HA -0.229 4.116 4.340 0.009 0.000 0.210 118 L C 2.640 178.914 176.870 -0.994 0.000 1.073 118 L CA 1.023 55.422 54.840 -0.736 0.000 0.748 118 L CB -0.381 41.190 42.059 -0.814 0.000 0.891 118 L HN 0.304 nan 8.230 nan 0.000 0.431 119 L N -1.714 119.183 121.223 -0.543 0.000 2.046 119 L HA -0.284 4.062 4.340 0.009 0.000 0.208 119 L C 2.625 179.242 176.870 -0.422 0.000 1.077 119 L CA 1.301 55.964 54.840 -0.296 0.000 0.747 119 L CB -0.663 41.417 42.059 0.036 0.000 0.896 119 L HN 0.234 nan 8.230 nan 0.000 0.432 120 Y N 1.274 121.162 120.300 -0.687 0.000 2.097 120 Y HA -0.353 4.202 4.550 0.008 0.000 0.282 120 Y C 3.000 178.662 175.900 -0.397 0.000 1.152 120 Y CA 1.745 59.378 58.100 -0.779 0.000 1.136 120 Y CB -0.576 37.624 38.460 -0.432 0.000 0.975 120 Y HN 0.289 nan 8.280 nan 0.000 0.498 121 S N -0.934 114.516 115.700 -0.416 0.000 2.419 121 S HA -0.206 4.269 4.470 0.009 0.000 0.235 121 S C 1.775 176.262 174.600 -0.189 0.000 1.019 121 S CA 1.198 59.179 58.200 -0.364 0.000 0.982 121 S CB -1.002 62.055 63.200 -0.239 0.000 0.789 121 S HN 0.602 nan 8.310 nan 0.000 0.490 122 W N 2.712 123.868 121.300 -0.241 0.000 2.518 122 W HA 0.137 4.801 4.660 0.007 0.000 0.273 122 W C 2.841 179.218 176.519 -0.236 0.000 1.247 122 W CA 1.040 58.260 57.345 -0.210 0.000 1.288 122 W CB -1.620 27.747 29.460 -0.155 0.000 1.107 122 W HN 0.603 nan 8.180 nan 0.000 0.586 123 T N -2.564 111.929 114.554 -0.102 0.000 2.915 123 T HA -0.081 4.274 4.350 0.009 0.000 0.269 123 T C 1.789 176.389 174.700 -0.168 0.000 1.071 123 T CA 1.316 63.334 62.100 -0.137 0.000 1.132 123 T CB -0.663 68.090 68.868 -0.192 0.000 0.878 123 T HN -0.095 nan 8.240 nan 0.000 0.479 124 V N 1.326 121.075 119.914 -0.276 0.000 2.426 124 V HA 0.240 4.365 4.120 0.009 0.000 0.242 124 V C 2.997 179.016 176.094 -0.124 0.000 1.036 124 V CA 1.568 63.726 62.300 -0.236 0.000 1.044 124 V CB -1.010 30.588 31.823 -0.376 0.000 0.688 124 V HN 0.620 nan 8.190 nan 0.000 0.462 125 G N -0.636 108.109 108.800 -0.090 0.000 2.551 125 G HA2 0.067 4.032 3.960 0.009 0.000 0.216 125 G HA3 0.067 4.032 3.960 0.009 0.000 0.216 125 G C 0.737 175.605 174.900 -0.053 0.000 1.137 125 G CA 0.147 45.222 45.100 -0.041 0.000 0.798 125 G HN 0.442 nan 8.290 nan 0.000 0.536 126 L N 0.890 122.073 121.223 -0.067 0.000 2.556 126 L HA 0.283 4.629 4.340 0.009 0.000 0.243 126 L C -1.924 174.897 176.870 -0.082 0.000 1.331 126 L CA -1.431 53.343 54.840 -0.111 0.000 0.927 126 L CB 2.378 44.300 42.059 -0.229 0.000 1.219 126 L HN -0.083 nan 8.230 nan 0.000 0.490 127 P HA -0.153 nan 4.420 nan 0.000 0.226 127 P C 0.621 177.897 177.300 -0.039 0.000 1.146 127 P CA 1.083 64.158 63.100 -0.042 0.000 0.773 127 P CB 0.309 31.990 31.700 -0.032 0.000 0.772 128 E N -1.395 118.772 120.200 -0.054 0.000 2.460 128 E HA 0.019 4.374 4.350 0.009 0.000 0.200 128 E C 0.353 176.911 176.600 -0.069 0.000 1.011 128 E CA 0.201 56.570 56.400 -0.051 0.000 0.912 128 E CB -0.578 29.094 29.700 -0.047 0.000 0.953 128 E HN 0.180 nan 8.360 nan 0.000 0.494 129 E N 1.907 122.051 120.200 -0.094 0.000 1.858 129 E HA 0.000 4.356 4.350 0.009 0.000 0.267 129 E C 1.085 177.637 176.600 -0.080 0.000 1.215 129 E CA 0.033 56.364 56.400 -0.115 0.000 0.952 129 E CB 1.006 30.607 29.700 -0.165 0.000 1.058 129 E HN 0.223 nan 8.360 nan 0.000 0.407 130 V N 0.606 120.477 119.914 -0.071 0.000 2.871 130 V HA -0.127 3.999 4.120 0.009 0.000 0.256 130 V C 1.724 177.801 176.094 -0.028 0.000 1.082 130 V CA 0.944 63.225 62.300 -0.031 0.000 1.105 130 V CB -0.283 31.530 31.823 -0.017 0.000 0.713 130 V HN 0.269 nan 8.190 nan 0.000 0.473 131 K N 0.331 120.654 120.400 -0.128 0.000 2.167 131 K HA 0.201 4.527 4.320 0.009 0.000 0.203 131 K C 2.065 178.627 176.600 -0.063 0.000 1.052 131 K CA 1.506 57.647 56.287 -0.243 0.000 0.956 131 K CB -0.244 31.792 32.500 -0.774 0.000 0.735 131 K HN 0.476 nan 8.250 nan 0.000 0.451 132 I N 1.102 121.651 120.570 -0.035 0.000 2.208 132 I HA -0.310 3.865 4.170 0.009 0.000 0.245 132 I C 2.486 178.699 176.117 0.161 0.000 1.097 132 I CA 1.262 62.617 61.300 0.092 0.000 1.363 132 I CB -0.409 37.639 38.000 0.080 0.000 1.051 132 I HN 0.150 nan 8.210 nan 0.000 0.413 133 A N 0.161 123.052 122.820 0.118 0.000 1.873 133 A HA -0.225 4.100 4.320 0.009 0.000 0.215 133 A C 2.262 179.966 177.584 0.200 0.000 1.186 133 A CA 1.537 53.670 52.037 0.160 0.000 0.616 133 A CB -0.636 18.425 19.000 0.102 0.000 0.823 133 A HN 0.398 nan 8.150 nan 0.000 0.442 134 E N -0.427 119.883 120.200 0.182 0.000 2.065 134 E HA -0.273 4.083 4.350 0.009 0.000 0.201 134 E C 2.297 179.042 176.600 0.241 0.000 1.016 134 E CA 1.433 57.966 56.400 0.221 0.000 0.818 134 E CB -0.269 29.626 29.700 0.325 0.000 0.749 134 E HN 0.594 nan 8.360 nan 0.000 0.453 135 A N 0.039 123.048 122.820 0.314 0.000 1.930 135 A HA -0.197 4.128 4.320 0.009 0.000 0.217 135 A C 1.986 179.709 177.584 0.232 0.000 1.175 135 A CA 1.365 53.571 52.037 0.281 0.000 0.627 135 A CB -0.717 18.488 19.000 0.341 0.000 0.815 135 A HN 0.444 nan 8.150 nan 0.000 0.443 136 Y N 0.082 120.459 120.300 0.127 0.000 2.242 136 Y HA -0.172 4.383 4.550 0.008 0.000 0.291 136 Y C 2.525 178.476 175.900 0.084 0.000 1.137 136 Y CA 2.108 60.271 58.100 0.105 0.000 1.181 136 Y CB -0.264 38.272 38.460 0.126 0.000 0.989 136 Y HN 0.391 nan 8.280 nan 0.000 0.527 137 Q N -0.164 119.711 119.800 0.126 0.000 2.119 137 Q HA -0.180 4.165 4.340 0.009 0.000 0.201 137 Q C 2.354 178.346 176.000 -0.013 0.000 0.972 137 Q CA 1.819 57.642 55.803 0.032 0.000 0.847 137 Q CB -0.502 28.289 28.738 0.088 0.000 0.903 137 Q HN 0.509 nan 8.270 nan 0.000 0.433 138 M N -0.552 119.060 119.600 0.020 0.000 2.159 138 M HA -0.151 4.334 4.480 0.009 0.000 0.263 138 M C 1.594 177.872 176.300 -0.037 0.000 1.063 138 M CA 1.507 56.806 55.300 -0.002 0.000 1.110 138 M CB -0.376 32.231 32.600 0.011 0.000 1.374 138 M HN 0.377 nan 8.290 nan 0.000 0.411 139 L N -0.025 121.160 121.223 -0.062 0.000 2.093 139 L HA -0.225 4.120 4.340 0.009 0.000 0.208 139 L C 2.430 179.211 176.870 -0.148 0.000 1.085 139 L CA 1.141 55.923 54.840 -0.096 0.000 0.755 139 L CB -0.554 41.443 42.059 -0.103 0.000 0.904 139 L HN 0.291 nan 8.230 nan 0.000 0.435 140 K N 0.377 120.644 120.400 -0.221 0.000 2.002 140 K HA -0.244 4.081 4.320 0.009 0.000 0.209 140 K C 2.118 178.660 176.600 -0.098 0.000 1.048 140 K CA 1.509 57.687 56.287 -0.182 0.000 0.930 140 K CB -0.200 32.179 32.500 -0.201 0.000 0.714 140 K HN 0.009 nan 8.250 nan 0.000 0.438 141 K N 1.120 121.476 120.400 -0.072 0.000 2.089 141 K HA -0.191 4.134 4.320 0.009 0.000 0.210 141 K C 1.977 178.555 176.600 -0.038 0.000 1.048 141 K CA 1.515 57.777 56.287 -0.042 0.000 0.926 141 K CB 0.100 32.584 32.500 -0.027 0.000 0.714 141 K HN 0.025 nan 8.250 nan 0.000 0.448 142 Q N -0.995 118.781 119.800 -0.040 0.000 2.444 142 Q HA 0.123 4.468 4.340 0.009 0.000 0.206 142 Q C 0.943 176.923 176.000 -0.034 0.000 0.948 142 Q CA 0.939 56.724 55.803 -0.029 0.000 0.946 142 Q CB 0.788 29.515 28.738 -0.018 0.000 1.027 142 Q HN 0.617 nan 8.270 nan 0.000 0.513 143 G N 0.836 109.608 108.800 -0.048 0.000 2.162 143 G HA2 -0.298 3.667 3.960 0.009 0.000 0.260 143 G HA3 -0.298 3.667 3.960 0.009 0.000 0.260 143 G C 0.909 175.781 174.900 -0.047 0.000 0.976 143 G CA 0.552 45.624 45.100 -0.047 0.000 0.655 143 G HN 0.428 nan 8.290 nan 0.000 0.533 144 I N -0.332 120.207 120.570 -0.051 0.000 2.286 144 I HA 0.012 4.187 4.170 0.009 0.000 0.245 144 I C 1.728 177.808 176.117 -0.062 0.000 1.104 144 I CA 1.022 62.295 61.300 -0.043 0.000 1.397 144 I CB -0.218 37.765 38.000 -0.028 0.000 1.072 144 I HN 0.147 nan 8.210 nan 0.000 0.417 145 V N 0.000 119.849 119.914 -0.109 0.000 2.409 145 V HA 0.000 4.125 4.120 0.009 0.000 0.244 145 V CA 0.000 62.215 62.300 -0.142 0.000 1.235 145 V CB 0.000 31.650 31.823 -0.288 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556