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 2hz3_1_A DATA FIRST_RESID 2 DATA SEQUENCE STLYEKLGGT TAVDLAVDKF YERVLQDDRI KHFFADVDMA KQRAHQKAFL DATA SEQUENCE TYAFGGTDKY DGRYMREAHK ELVENHGLNG EHFDAVAEDL LATLKEMGVP DATA SEQUENCE EDLIAEVAAV AGAPAAKRDV LNQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.628 174.600 0.047 0.000 1.055 2 S CA 0.000 58.224 58.200 0.040 0.000 1.107 2 S CB 0.000 63.221 63.200 0.035 0.000 0.593 3 T N -0.087 114.508 114.554 0.068 0.000 2.902 3 T HA 0.593 4.975 4.350 0.053 0.000 0.287 3 T C 1.347 176.083 174.700 0.060 0.000 1.048 3 T CA -0.655 61.490 62.100 0.075 0.000 0.941 3 T CB 0.083 69.007 68.868 0.093 0.000 1.432 3 T HN 0.362 nan 8.240 nan 0.000 0.586 4 L N 0.018 121.273 121.223 0.053 0.000 1.990 4 L HA -0.078 4.294 4.340 0.053 0.000 0.213 4 L C 2.438 179.282 176.870 -0.044 0.000 1.072 4 L CA 1.914 56.731 54.840 -0.038 0.000 0.755 4 L CB -1.417 40.616 42.059 -0.044 0.000 0.889 4 L HN 0.748 nan 8.230 nan 0.000 0.432 5 Y N 0.744 120.997 120.300 -0.078 0.000 2.219 5 Y HA -0.365 4.218 4.550 0.055 0.000 0.283 5 Y C 2.531 178.397 175.900 -0.058 0.000 1.191 5 Y CA 2.414 60.475 58.100 -0.064 0.000 1.199 5 Y CB -0.372 38.066 38.460 -0.036 0.000 0.972 5 Y HN 0.638 nan 8.280 nan 0.000 0.527 6 E N -0.035 120.083 120.200 -0.136 0.000 2.033 6 E HA -0.188 4.194 4.350 0.053 0.000 0.189 6 E C 1.946 178.456 176.600 -0.150 0.000 0.979 6 E CA 1.303 57.594 56.400 -0.182 0.000 0.802 6 E CB -0.152 29.512 29.700 -0.061 0.000 0.763 6 E HN 0.500 nan 8.360 nan 0.000 0.449 7 K N 0.191 120.535 120.400 -0.094 0.000 2.217 7 K HA 0.005 4.357 4.320 0.053 0.000 0.202 7 K C 2.052 178.601 176.600 -0.085 0.000 1.051 7 K CA 0.847 57.103 56.287 -0.050 0.000 0.952 7 K CB 0.097 32.627 32.500 0.050 0.000 0.736 7 K HN 0.203 nan 8.250 nan 0.000 0.453 8 L N -0.922 120.187 121.223 -0.190 0.000 2.513 8 L HA 0.161 4.533 4.340 0.053 0.000 0.222 8 L C 0.640 177.427 176.870 -0.139 0.000 1.096 8 L CA 0.250 54.981 54.840 -0.183 0.000 0.857 8 L CB 0.467 42.349 42.059 -0.295 0.000 1.026 8 L HN 0.463 nan 8.230 nan 0.000 0.469 9 G N 0.050 108.742 108.800 -0.180 0.000 2.309 9 G HA2 0.124 4.116 3.960 0.053 0.000 0.183 9 G HA3 0.124 4.116 3.960 0.053 0.000 0.183 9 G C 0.376 175.148 174.900 -0.213 0.000 1.063 9 G CA -0.129 44.859 45.100 -0.187 0.000 0.768 9 G HN 0.740 nan 8.290 nan 0.000 0.490 10 G N -1.794 106.810 108.800 -0.327 0.000 2.566 10 G HA2 0.257 4.249 3.960 0.053 0.000 0.599 10 G HA3 0.257 4.249 3.960 0.053 0.000 0.599 10 G C 0.820 175.793 174.900 0.121 0.000 1.292 10 G CA 0.473 45.435 45.100 -0.229 0.000 0.922 10 G HN 1.227 nan 8.290 nan 0.000 0.514 11 T N 0.178 114.904 114.554 0.287 0.000 2.684 11 T HA -0.104 4.278 4.350 0.053 0.000 0.267 11 T C 2.604 177.354 174.700 0.084 0.000 1.036 11 T CA 2.688 64.902 62.100 0.189 0.000 1.148 11 T CB -0.524 68.423 68.868 0.131 0.000 0.863 11 T HN 0.724 nan 8.240 nan 0.000 0.436 12 T N 1.724 116.313 114.554 0.058 0.000 2.777 12 T HA 0.071 4.453 4.350 0.053 0.000 0.266 12 T C 2.435 177.145 174.700 0.018 0.000 1.040 12 T CA 1.050 63.168 62.100 0.030 0.000 1.141 12 T CB -0.539 68.342 68.868 0.022 0.000 0.868 12 T HN 0.422 nan 8.240 nan 0.000 0.444 13 A N 0.976 123.798 122.820 0.003 0.000 1.908 13 A HA -0.079 4.273 4.320 0.053 0.000 0.218 13 A C 2.557 180.128 177.584 -0.022 0.000 1.181 13 A CA 1.523 53.550 52.037 -0.018 0.000 0.627 13 A CB -1.052 17.918 19.000 -0.050 0.000 0.818 13 A HN 0.356 nan 8.150 nan 0.000 0.445 14 V N 0.412 120.318 119.914 -0.013 0.000 2.307 14 V HA -0.243 3.909 4.120 0.053 0.000 0.245 14 V C 2.362 178.464 176.094 0.014 0.000 1.045 14 V CA 2.450 64.739 62.300 -0.018 0.000 1.024 14 V CB -0.826 31.012 31.823 0.025 0.000 0.651 14 V HN 0.725 nan 8.190 nan 0.000 0.449 15 D N -0.052 120.363 120.400 0.026 0.000 2.104 15 D HA -0.200 4.472 4.640 0.053 0.000 0.194 15 D C 1.988 178.311 176.300 0.038 0.000 0.994 15 D CA 1.477 55.494 54.000 0.027 0.000 0.830 15 D CB -0.180 40.632 40.800 0.021 0.000 0.959 15 D HN 0.271 nan 8.370 nan 0.000 0.452 16 L N 0.618 121.862 121.223 0.034 0.000 1.989 16 L HA -0.090 4.282 4.340 0.053 0.000 0.211 16 L C 2.217 179.128 176.870 0.069 0.000 1.071 16 L CA 2.455 57.322 54.840 0.045 0.000 0.749 16 L CB -1.237 40.841 42.059 0.032 0.000 0.890 16 L HN 0.091 nan 8.230 nan 0.000 0.431 17 A N -0.980 121.875 122.820 0.058 0.000 1.873 17 A HA -0.197 4.155 4.320 0.053 0.000 0.218 17 A C 2.274 179.959 177.584 0.168 0.000 1.193 17 A CA 2.507 54.596 52.037 0.087 0.000 0.629 17 A CB -1.275 17.739 19.000 0.024 0.000 0.826 17 A HN 0.356 nan 8.150 nan 0.000 0.447 18 V N 0.293 120.299 119.914 0.154 0.000 2.379 18 V HA -0.197 3.955 4.120 0.053 0.000 0.245 18 V C 2.176 178.392 176.094 0.203 0.000 1.044 18 V CA 2.221 64.646 62.300 0.209 0.000 1.036 18 V CB -0.825 31.071 31.823 0.121 0.000 0.664 18 V HN 0.480 nan 8.190 nan 0.000 0.453 19 D N -0.148 120.335 120.400 0.140 0.000 2.117 19 D HA -0.117 4.556 4.640 0.053 0.000 0.197 19 D C 2.297 178.719 176.300 0.204 0.000 0.987 19 D CA 0.953 55.046 54.000 0.155 0.000 0.829 19 D CB -0.163 40.693 40.800 0.094 0.000 0.961 19 D HN 0.239 nan 8.370 nan 0.000 0.460 20 K N 0.071 120.574 120.400 0.171 0.000 2.057 20 K HA -0.084 4.268 4.320 0.053 0.000 0.206 20 K C 2.044 178.770 176.600 0.209 0.000 1.050 20 K CA 0.278 56.657 56.287 0.153 0.000 0.935 20 K CB -0.641 31.933 32.500 0.123 0.000 0.715 20 K HN 0.171 nan 8.250 nan 0.000 0.439 21 F N 1.346 121.340 119.950 0.074 0.000 2.102 21 F HA -0.249 4.311 4.527 0.055 0.000 0.298 21 F C 2.350 178.173 175.800 0.038 0.000 1.105 21 F CA 1.071 59.105 58.000 0.058 0.000 1.239 21 F CB -1.072 37.984 39.000 0.094 0.000 0.991 21 F HN 0.093 nan 8.300 nan 0.000 0.474 22 Y N 1.288 121.502 120.300 -0.143 0.000 2.114 22 Y HA -0.283 4.299 4.550 0.053 0.000 0.282 22 Y C 2.592 178.378 175.900 -0.190 0.000 1.165 22 Y CA 2.555 60.492 58.100 -0.270 0.000 1.148 22 Y CB -1.004 37.356 38.460 -0.168 0.000 0.972 22 Y HN 0.360 nan 8.280 nan 0.000 0.504 23 E N 0.045 120.117 120.200 -0.215 0.000 2.085 23 E HA -0.295 4.087 4.350 0.053 0.000 0.194 23 E C 2.530 179.000 176.600 -0.216 0.000 0.994 23 E CA 1.366 57.613 56.400 -0.255 0.000 0.801 23 E CB -0.290 29.386 29.700 -0.040 0.000 0.743 23 E HN 0.530 nan 8.360 nan 0.000 0.453 24 R N -0.022 120.414 120.500 -0.107 0.000 2.075 24 R HA -0.106 4.266 4.340 0.053 0.000 0.232 24 R C 2.305 178.525 176.300 -0.132 0.000 1.126 24 R CA 1.375 57.438 56.100 -0.063 0.000 0.963 24 R CB -0.089 30.243 30.300 0.054 0.000 0.858 24 R HN 0.105 nan 8.270 nan 0.000 0.435 25 V N 1.318 121.090 119.914 -0.236 0.000 2.427 25 V HA -0.224 3.928 4.120 0.053 0.000 0.248 25 V C 2.243 178.154 176.094 -0.306 0.000 1.051 25 V CA 1.358 63.484 62.300 -0.290 0.000 1.048 25 V CB -0.468 31.066 31.823 -0.481 0.000 0.666 25 V HN 0.323 nan 8.190 nan 0.000 0.456 26 L N 0.029 120.989 121.223 -0.438 0.000 2.079 26 L HA -0.220 4.152 4.340 0.053 0.000 0.210 26 L C 2.192 178.931 176.870 -0.219 0.000 1.081 26 L CA 1.988 56.584 54.840 -0.407 0.000 0.752 26 L CB -0.482 41.213 42.059 -0.608 0.000 0.896 26 L HN 0.387 nan 8.230 nan 0.000 0.433 27 Q N -1.521 118.173 119.800 -0.175 0.000 2.280 27 Q HA 0.051 4.423 4.340 0.053 0.000 0.201 27 Q C -0.287 175.678 176.000 -0.060 0.000 0.890 27 Q CA -0.136 55.608 55.803 -0.100 0.000 0.947 27 Q CB 0.331 29.018 28.738 -0.084 0.000 1.081 27 Q HN 0.299 nan 8.270 nan 0.000 0.502 28 D N 0.552 120.917 120.400 -0.059 0.000 2.443 28 D HA 0.034 4.706 4.640 0.053 0.000 0.221 28 D C -0.081 176.221 176.300 0.004 0.000 1.097 28 D CA -0.232 53.755 54.000 -0.020 0.000 0.865 28 D CB 1.013 41.803 40.800 -0.017 0.000 1.034 28 D HN -0.071 nan 8.370 nan 0.000 0.511 29 D N 2.698 123.106 120.400 0.014 0.000 2.310 29 D HA -0.071 4.601 4.640 0.053 0.000 0.212 29 D C 1.687 178.021 176.300 0.056 0.000 0.965 29 D CA 0.565 54.583 54.000 0.029 0.000 0.879 29 D CB 0.303 41.120 40.800 0.028 0.000 0.921 29 D HN 0.478 nan 8.370 nan 0.000 0.510 30 R N 0.090 120.632 120.500 0.071 0.000 2.115 30 R HA 0.043 4.415 4.340 0.053 0.000 0.226 30 R C 2.054 178.461 176.300 0.179 0.000 1.100 30 R CA 0.901 57.080 56.100 0.131 0.000 0.980 30 R CB 0.037 30.405 30.300 0.115 0.000 0.875 30 R HN 0.356 nan 8.270 nan 0.000 0.445 31 I N -2.510 118.125 120.570 0.109 0.000 4.526 31 I HA 0.111 4.314 4.170 0.053 0.000 0.330 31 I C 1.472 177.636 176.117 0.078 0.000 1.323 31 I CA -0.325 61.083 61.300 0.179 0.000 1.218 31 I CB 0.244 38.380 38.000 0.227 0.000 1.233 31 I HN -0.120 nan 8.210 nan 0.000 0.430 32 K N 2.338 122.750 120.400 0.019 0.000 2.152 32 K HA -0.236 4.116 4.320 0.053 0.000 0.206 32 K C 1.903 178.520 176.600 0.028 0.000 1.048 32 K CA 2.338 58.670 56.287 0.075 0.000 0.933 32 K CB -1.012 31.506 32.500 0.029 0.000 0.721 32 K HN 0.627 nan 8.250 nan 0.000 0.447 33 H N -0.218 118.807 119.070 -0.074 0.000 2.545 33 H HA 0.014 4.601 4.556 0.052 0.000 0.282 33 H C 1.250 176.422 175.328 -0.260 0.000 1.020 33 H CA 0.806 56.754 56.048 -0.167 0.000 1.243 33 H CB -0.645 28.969 29.762 -0.246 0.000 1.377 33 H HN 0.181 nan 8.280 nan 0.000 0.581 34 F N -0.277 119.414 119.950 -0.431 0.000 2.502 34 F HA 0.066 4.623 4.527 0.050 0.000 0.298 34 F C 0.862 176.226 175.800 -0.728 0.000 1.111 34 F CA 0.539 58.159 58.000 -0.633 0.000 1.445 34 F CB -0.278 38.205 39.000 -0.862 0.000 1.081 34 F HN 0.146 nan 8.300 nan 0.000 0.558 35 F N -0.948 118.970 119.950 -0.054 0.000 2.641 35 F HA 0.363 4.916 4.527 0.043 0.000 0.302 35 F C 1.919 177.711 175.800 -0.013 0.000 1.098 35 F CA 0.006 57.970 58.000 -0.061 0.000 1.318 35 F CB -0.660 38.291 39.000 -0.081 0.000 1.035 35 F HN -0.077 nan 8.300 nan 0.000 0.551 36 A N 0.403 123.295 122.820 0.120 0.000 1.978 36 A HA -0.212 4.140 4.320 0.053 0.000 0.220 36 A C 1.465 179.108 177.584 0.098 0.000 1.170 36 A CA 2.027 54.132 52.037 0.113 0.000 0.636 36 A CB -0.582 18.485 19.000 0.112 0.000 0.810 36 A HN 0.392 nan 8.150 nan 0.000 0.448 37 D N -1.113 119.345 120.400 0.097 0.000 2.358 37 D HA 0.300 4.972 4.640 0.053 0.000 0.224 37 D C -0.170 176.175 176.300 0.076 0.000 1.123 37 D CA -0.066 53.982 54.000 0.080 0.000 0.833 37 D CB -0.100 40.751 40.800 0.085 0.000 0.946 37 D HN 0.120 nan 8.370 nan 0.000 0.505 38 V N 1.536 121.510 119.914 0.101 0.000 2.588 38 V HA 0.297 4.449 4.120 0.053 0.000 0.304 38 V C -0.220 175.938 176.094 0.107 0.000 1.042 38 V CA -1.194 61.177 62.300 0.118 0.000 0.877 38 V CB 1.906 33.850 31.823 0.202 0.000 0.996 38 V HN 0.105 nan 8.190 nan 0.000 0.425 39 D N 3.679 124.127 120.400 0.080 0.000 2.398 39 D HA 0.216 4.888 4.640 0.053 0.000 0.247 39 D C 1.072 177.412 176.300 0.066 0.000 1.227 39 D CA -0.481 53.558 54.000 0.064 0.000 0.980 39 D CB 0.766 41.592 40.800 0.044 0.000 1.106 39 D HN 0.393 nan 8.370 nan 0.000 0.493 40 M N 0.046 119.683 119.600 0.060 0.000 2.132 40 M HA -0.090 4.422 4.480 0.053 0.000 0.263 40 M C 2.153 178.446 176.300 -0.013 0.000 1.065 40 M CA 1.866 57.216 55.300 0.083 0.000 1.122 40 M CB -0.405 32.260 32.600 0.107 0.000 1.365 40 M HN 0.618 nan 8.290 nan 0.000 0.411 41 A N 0.201 123.001 122.820 -0.032 0.000 1.908 41 A HA -0.192 4.160 4.320 0.053 0.000 0.218 41 A C 2.216 179.780 177.584 -0.034 0.000 1.181 41 A CA 1.715 53.714 52.037 -0.065 0.000 0.627 41 A CB -0.481 18.500 19.000 -0.033 0.000 0.818 41 A HN 0.212 nan 8.150 nan 0.000 0.445 42 K N -0.263 120.150 120.400 0.021 0.000 2.116 42 K HA -0.084 4.268 4.320 0.053 0.000 0.203 42 K C 2.152 178.808 176.600 0.094 0.000 1.052 42 K CA 1.649 57.976 56.287 0.066 0.000 0.952 42 K CB -0.438 32.114 32.500 0.086 0.000 0.729 42 K HN 0.708 nan 8.250 nan 0.000 0.446 43 Q N 0.280 120.118 119.800 0.062 0.000 2.084 43 Q HA -0.139 4.233 4.340 0.053 0.000 0.202 43 Q C 2.193 178.182 176.000 -0.018 0.000 0.978 43 Q CA 1.456 57.238 55.803 -0.036 0.000 0.844 43 Q CB -0.047 28.609 28.738 -0.136 0.000 0.898 43 Q HN 0.169 nan 8.270 nan 0.000 0.426 44 R N -0.406 120.048 120.500 -0.076 0.000 2.075 44 R HA -0.110 4.262 4.340 0.053 0.000 0.232 44 R C 2.099 178.357 176.300 -0.070 0.000 1.126 44 R CA 1.213 57.174 56.100 -0.231 0.000 0.963 44 R CB -0.327 29.623 30.300 -0.583 0.000 0.858 44 R HN 0.350 nan 8.270 nan 0.000 0.435 45 A N 0.468 123.278 122.820 -0.016 0.000 1.972 45 A HA -0.210 4.142 4.320 0.053 0.000 0.219 45 A C 2.061 179.705 177.584 0.099 0.000 1.169 45 A CA 1.423 53.487 52.037 0.045 0.000 0.635 45 A CB -0.874 18.162 19.000 0.060 0.000 0.810 45 A HN 0.522 nan 8.150 nan 0.000 0.446 46 H N -0.760 118.341 119.070 0.051 0.000 2.357 46 H HA -0.115 4.468 4.556 0.044 0.000 0.301 46 H C 2.019 177.398 175.328 0.086 0.000 1.082 46 H CA 2.042 58.145 56.048 0.092 0.000 1.342 46 H CB 0.109 29.971 29.762 0.167 0.000 1.389 46 H HN 0.416 nan 8.280 nan 0.000 0.511 47 Q N 0.878 120.707 119.800 0.048 0.000 2.167 47 Q HA -0.074 4.298 4.340 0.053 0.000 0.202 47 Q C 2.401 178.547 176.000 0.243 0.000 0.970 47 Q CA 1.121 56.912 55.803 -0.020 0.000 0.855 47 Q CB -0.138 28.368 28.738 -0.387 0.000 0.911 47 Q HN 0.402 nan 8.270 nan 0.000 0.438 48 K N -0.294 120.194 120.400 0.147 0.000 2.057 48 K HA -0.098 4.254 4.320 0.053 0.000 0.207 48 K C 1.862 178.562 176.600 0.166 0.000 1.049 48 K CA 1.143 57.529 56.287 0.164 0.000 0.931 48 K CB -0.130 32.429 32.500 0.098 0.000 0.714 48 K HN 0.180 nan 8.250 nan 0.000 0.440 49 A N 0.890 123.767 122.820 0.095 0.000 1.858 49 A HA -0.186 4.166 4.320 0.053 0.000 0.216 49 A C 2.033 179.562 177.584 -0.091 0.000 1.190 49 A CA 1.519 53.565 52.037 0.016 0.000 0.617 49 A CB -0.954 17.973 19.000 -0.122 0.000 0.827 49 A HN 0.512 nan 8.150 nan 0.000 0.443 50 F N 0.105 119.936 119.950 -0.199 0.000 2.095 50 F HA -0.184 4.372 4.527 0.048 0.000 0.298 50 F C 2.005 177.899 175.800 0.157 0.000 1.104 50 F CA 1.954 59.922 58.000 -0.054 0.000 1.232 50 F CB -0.265 38.775 39.000 0.067 0.000 0.987 50 F HN 0.222 nan 8.300 nan 0.000 0.475 51 L N -0.453 121.036 121.223 0.444 0.000 2.042 51 L HA -0.238 4.134 4.340 0.053 0.000 0.210 51 L C 2.272 179.309 176.870 0.278 0.000 1.076 51 L CA 2.160 57.206 54.840 0.344 0.000 0.749 51 L CB -0.761 41.520 42.059 0.370 0.000 0.893 51 L HN 0.172 nan 8.230 nan 0.000 0.432 52 T N -1.360 113.329 114.554 0.225 0.000 2.746 52 T HA -0.263 4.119 4.350 0.053 0.000 0.267 52 T C 1.552 176.396 174.700 0.240 0.000 1.039 52 T CA 1.697 63.940 62.100 0.237 0.000 1.142 52 T CB -0.513 68.524 68.868 0.283 0.000 0.866 52 T HN 0.534 nan 8.240 nan 0.000 0.444 53 Y N 2.282 122.615 120.300 0.054 0.000 2.128 53 Y HA -0.098 4.486 4.550 0.056 0.000 0.284 53 Y C 2.452 178.288 175.900 -0.107 0.000 1.154 53 Y CA 1.087 59.171 58.100 -0.026 0.000 1.149 53 Y CB -0.719 37.540 38.460 -0.335 0.000 0.976 53 Y HN 0.162 nan 8.280 nan 0.000 0.505 54 A N -0.950 121.601 122.820 -0.447 0.000 2.066 54 A HA -0.066 4.286 4.320 0.053 0.000 0.218 54 A C 1.643 178.971 177.584 -0.427 0.000 1.157 54 A CA 0.962 52.659 52.037 -0.567 0.000 0.670 54 A CB -1.254 17.473 19.000 -0.454 0.000 0.804 54 A HN 0.535 nan 8.150 nan 0.000 0.453 55 F N -0.639 119.184 119.950 -0.211 0.000 2.773 55 F HA 0.344 4.902 4.527 0.052 0.000 0.304 55 F C 1.703 177.432 175.800 -0.118 0.000 1.129 55 F CA 0.841 58.764 58.000 -0.129 0.000 1.378 55 F CB 0.427 39.389 39.000 -0.064 0.000 1.095 55 F HN 0.354 nan 8.300 nan 0.000 0.565 56 G N -0.294 108.467 108.800 -0.064 0.000 2.168 56 G HA2 -0.195 3.797 3.960 0.053 0.000 0.197 56 G HA3 -0.195 3.797 3.960 0.053 0.000 0.197 56 G C 1.022 175.920 174.900 -0.002 0.000 0.997 56 G CA -0.189 44.870 45.100 -0.067 0.000 0.658 56 G HN 0.581 nan 8.290 nan 0.000 0.513 57 G N 0.415 109.247 108.800 0.053 0.000 3.562 57 G HA2 0.405 4.397 3.960 0.053 0.000 0.279 57 G HA3 0.405 4.397 3.960 0.053 0.000 0.279 57 G C 1.195 176.208 174.900 0.189 0.000 1.314 57 G CA 1.301 46.468 45.100 0.110 0.000 1.189 57 G HN 0.432 nan 8.290 nan 0.000 0.562 58 T N 0.773 115.426 114.554 0.165 0.000 2.760 58 T HA -0.181 4.201 4.350 0.053 0.000 0.269 58 T C 1.920 176.753 174.700 0.222 0.000 1.047 58 T CA 1.616 63.915 62.100 0.332 0.000 1.139 58 T CB -0.203 68.790 68.868 0.207 0.000 0.855 58 T HN 0.388 nan 8.240 nan 0.000 0.471 59 D N 0.848 121.307 120.400 0.099 0.000 3.111 59 D HA -0.182 4.490 4.640 0.053 0.000 0.190 59 D C 1.629 177.904 176.300 -0.041 0.000 1.141 59 D CA 1.615 55.630 54.000 0.025 0.000 0.888 59 D CB -0.126 40.678 40.800 0.007 0.000 0.905 59 D HN 0.372 nan 8.370 nan 0.000 0.497 60 K N -1.400 118.886 120.400 -0.190 0.000 2.455 60 K HA 0.156 4.508 4.320 0.053 0.000 0.206 60 K C -0.581 175.723 176.600 -0.494 0.000 1.027 60 K CA -0.159 55.920 56.287 -0.346 0.000 1.113 60 K CB 0.609 32.862 32.500 -0.412 0.000 0.850 60 K HN 0.235 nan 8.250 nan 0.000 0.503 61 Y N 0.742 121.150 120.300 0.180 0.000 2.638 61 Y HA 0.159 4.734 4.550 0.042 0.000 0.367 61 Y C -0.115 175.877 175.900 0.153 0.000 1.001 61 Y CA -1.410 56.799 58.100 0.182 0.000 1.133 61 Y CB 0.243 38.740 38.460 0.062 0.000 1.199 61 Y HN -0.005 nan 8.280 nan 0.000 0.642 62 D N 1.156 121.703 120.400 0.245 0.000 2.648 62 D HA -0.102 4.570 4.640 0.053 0.000 0.229 62 D C 1.381 177.800 176.300 0.198 0.000 1.119 62 D CA 1.195 55.309 54.000 0.190 0.000 0.850 62 D CB 1.443 42.340 40.800 0.163 0.000 1.169 62 D HN 0.799 nan 8.370 nan 0.000 0.489 63 G N 4.435 113.316 108.800 0.134 0.000 2.450 63 G HA2 -0.281 3.711 3.960 0.053 0.000 0.220 63 G HA3 -0.281 3.711 3.960 0.053 0.000 0.220 63 G C 1.646 176.615 174.900 0.115 0.000 1.130 63 G CA 0.530 45.691 45.100 0.103 0.000 0.760 63 G HN 0.553 nan 8.290 nan 0.000 0.557 64 R N -1.308 119.269 120.500 0.129 0.000 2.090 64 R HA -0.024 4.348 4.340 0.053 0.000 0.228 64 R C 2.274 178.692 176.300 0.198 0.000 1.110 64 R CA 1.028 57.206 56.100 0.130 0.000 0.973 64 R CB -0.459 29.903 30.300 0.102 0.000 0.869 64 R HN 0.437 nan 8.270 nan 0.000 0.440 65 Y N 1.109 121.453 120.300 0.074 0.000 2.200 65 Y HA -0.139 4.425 4.550 0.024 0.000 0.290 65 Y C 2.000 177.969 175.900 0.115 0.000 1.137 65 Y CA 1.255 59.405 58.100 0.084 0.000 1.163 65 Y CB -0.082 38.434 38.460 0.093 0.000 0.988 65 Y HN -0.096 nan 8.280 nan 0.000 0.518 66 M N 0.007 119.667 119.600 0.100 0.000 2.159 66 M HA -0.171 4.341 4.480 0.053 0.000 0.263 66 M C 2.356 178.787 176.300 0.219 0.000 1.063 66 M CA 1.532 56.891 55.300 0.099 0.000 1.110 66 M CB -1.206 31.432 32.600 0.064 0.000 1.374 66 M HN 0.264 nan 8.290 nan 0.000 0.411 67 R N 0.009 120.593 120.500 0.139 0.000 2.066 67 R HA -0.188 4.184 4.340 0.053 0.000 0.232 67 R C 2.127 178.493 176.300 0.110 0.000 1.131 67 R CA 1.681 57.852 56.100 0.118 0.000 0.955 67 R CB -0.056 30.294 30.300 0.083 0.000 0.851 67 R HN 0.173 nan 8.270 nan 0.000 0.432 68 E N 0.273 120.536 120.200 0.105 0.000 2.106 68 E HA -0.084 4.298 4.350 0.053 0.000 0.192 68 E C 1.603 178.218 176.600 0.026 0.000 0.984 68 E CA 1.546 57.996 56.400 0.083 0.000 0.806 68 E CB -0.157 29.612 29.700 0.116 0.000 0.750 68 E HN 0.421 nan 8.360 nan 0.000 0.458 69 A N -0.553 122.236 122.820 -0.051 0.000 2.019 69 A HA -0.156 4.196 4.320 0.053 0.000 0.219 69 A C 1.255 178.554 177.584 -0.473 0.000 1.164 69 A CA 1.804 53.664 52.037 -0.294 0.000 0.644 69 A CB -0.623 18.020 19.000 -0.595 0.000 0.805 69 A HN 0.414 nan 8.150 nan 0.000 0.449 70 H N -1.991 117.053 119.070 -0.042 0.000 2.755 70 H HA 0.217 4.814 4.556 0.068 0.000 0.273 70 H C 1.584 176.899 175.328 -0.022 0.000 1.055 70 H CA 0.421 56.434 56.048 -0.059 0.000 1.191 70 H CB 0.373 30.092 29.762 -0.072 0.000 1.536 70 H HN 0.485 nan 8.280 nan 0.000 0.529 71 K N 1.553 122.000 120.400 0.077 0.000 2.063 71 K HA -0.194 4.158 4.320 0.053 0.000 0.208 71 K C 1.278 177.924 176.600 0.076 0.000 1.048 71 K CA 1.716 58.047 56.287 0.073 0.000 0.928 71 K CB 0.160 32.694 32.500 0.057 0.000 0.713 71 K HN 0.387 nan 8.250 nan 0.000 0.442 72 E N 0.453 120.696 120.200 0.071 0.000 2.204 72 E HA -0.142 4.240 4.350 0.053 0.000 0.194 72 E C 2.044 178.772 176.600 0.213 0.000 0.989 72 E CA 0.844 57.311 56.400 0.111 0.000 0.824 72 E CB 0.001 29.762 29.700 0.101 0.000 0.756 72 E HN 0.342 nan 8.360 nan 0.000 0.477 73 L N 0.351 121.671 121.223 0.163 0.000 2.056 73 L HA -0.162 4.210 4.340 0.053 0.000 0.207 73 L C 2.456 179.457 176.870 0.218 0.000 1.078 73 L CA 0.760 55.718 54.840 0.196 0.000 0.749 73 L CB -0.506 41.533 42.059 -0.033 0.000 0.901 73 L HN 0.046 nan 8.230 nan 0.000 0.433 74 V N -0.065 119.927 119.914 0.129 0.000 2.358 74 V HA -0.242 3.910 4.120 0.053 0.000 0.246 74 V C 2.330 178.492 176.094 0.112 0.000 1.047 74 V CA 1.788 64.153 62.300 0.109 0.000 1.035 74 V CB -0.392 31.476 31.823 0.076 0.000 0.658 74 V HN 0.457 nan 8.190 nan 0.000 0.452 75 E N -0.276 119.985 120.200 0.101 0.000 2.170 75 E HA -0.067 4.316 4.350 0.053 0.000 0.191 75 E C 1.623 178.257 176.600 0.056 0.000 0.981 75 E CA 1.179 57.621 56.400 0.069 0.000 0.830 75 E CB -0.018 29.715 29.700 0.054 0.000 0.775 75 E HN 0.712 nan 8.360 nan 0.000 0.470 76 N N -1.081 117.664 118.700 0.075 0.000 2.317 76 N HA 0.074 4.846 4.740 0.053 0.000 0.199 76 N C 1.102 176.548 175.510 -0.107 0.000 1.145 76 N CA 0.029 53.066 53.050 -0.022 0.000 0.882 76 N CB 0.586 39.041 38.487 -0.054 0.000 1.113 76 N HN 0.082 nan 8.380 nan 0.000 0.486 77 H N -0.303 118.796 119.070 0.049 0.000 2.652 77 H HA 0.221 4.809 4.556 0.053 0.000 0.274 77 H C 0.836 176.223 175.328 0.098 0.000 1.021 77 H CA 0.512 56.583 56.048 0.039 0.000 1.187 77 H CB 1.076 30.953 29.762 0.192 0.000 1.505 77 H HN 0.249 nan 8.280 nan 0.000 0.530 78 G N 2.025 110.956 108.800 0.219 0.000 2.176 78 G HA2 -0.284 3.708 3.960 0.053 0.000 0.252 78 G HA3 -0.284 3.708 3.960 0.053 0.000 0.252 78 G C 0.103 175.162 174.900 0.265 0.000 1.024 78 G CA 0.224 45.443 45.100 0.197 0.000 0.755 78 G HN 0.287 nan 8.290 nan 0.000 0.507 79 L N 1.120 122.513 121.223 0.283 0.000 2.499 79 L HA 0.520 4.892 4.340 0.053 0.000 0.273 79 L C 0.400 177.373 176.870 0.171 0.000 1.195 79 L CA 0.684 55.558 54.840 0.056 0.000 0.882 79 L CB 0.214 42.154 42.059 -0.199 0.000 1.133 79 L HN 0.730 nan 8.230 nan 0.000 0.483 80 N N 1.820 120.754 118.700 0.391 0.000 3.344 80 N HA 0.478 5.250 4.740 0.053 0.000 0.296 80 N C 0.550 176.188 175.510 0.213 0.000 1.571 80 N CA -0.344 52.864 53.050 0.263 0.000 0.844 80 N CB 0.316 38.946 38.487 0.239 0.000 1.718 80 N HN 0.299 nan 8.380 nan 0.000 0.589 81 G N -0.478 108.377 108.800 0.092 0.000 2.440 81 G HA2 -0.310 3.682 3.960 0.053 0.000 0.218 81 G HA3 -0.310 3.682 3.960 0.053 0.000 0.218 81 G C 0.961 175.897 174.900 0.061 0.000 1.154 81 G CA 1.103 46.237 45.100 0.055 0.000 0.767 81 G HN 0.764 nan 8.290 nan 0.000 0.552 82 E N 0.041 120.215 120.200 -0.044 0.000 2.070 82 E HA -0.247 4.135 4.350 0.053 0.000 0.197 82 E C 2.195 178.706 176.600 -0.148 0.000 1.004 82 E CA 1.500 57.815 56.400 -0.142 0.000 0.805 82 E CB -0.128 29.399 29.700 -0.287 0.000 0.744 82 E HN 0.731 nan 8.360 nan 0.000 0.451 83 H N -1.017 118.108 119.070 0.093 0.000 2.321 83 H HA -0.108 4.481 4.556 0.055 0.000 0.300 83 H C 1.799 177.117 175.328 -0.017 0.000 1.087 83 H CA 1.567 57.636 56.048 0.036 0.000 1.319 83 H CB -0.404 29.329 29.762 -0.048 0.000 1.379 83 H HN 0.187 nan 8.280 nan 0.000 0.501 84 F N 2.007 121.949 119.950 -0.012 0.000 2.091 84 F HA -0.268 4.290 4.527 0.053 0.000 0.299 84 F C 1.662 177.466 175.800 0.006 0.000 1.103 84 F CA 1.754 59.735 58.000 -0.032 0.000 1.228 84 F CB -0.215 38.770 39.000 -0.025 0.000 0.984 84 F HN 0.095 nan 8.300 nan 0.000 0.477 85 D N 0.164 120.744 120.400 0.301 0.000 2.178 85 D HA -0.135 4.537 4.640 0.053 0.000 0.201 85 D C 2.352 178.697 176.300 0.074 0.000 0.980 85 D CA 1.327 55.449 54.000 0.203 0.000 0.842 85 D CB -0.685 40.196 40.800 0.135 0.000 0.948 85 D HN 0.387 nan 8.370 nan 0.000 0.472 86 A N 0.517 123.357 122.820 0.033 0.000 1.933 86 A HA -0.129 4.223 4.320 0.053 0.000 0.218 86 A C 2.496 180.066 177.584 -0.023 0.000 1.175 86 A CA 1.103 53.148 52.037 0.013 0.000 0.628 86 A CB -0.647 18.370 19.000 0.030 0.000 0.814 86 A HN 0.147 nan 8.150 nan 0.000 0.444 87 V N -0.167 119.674 119.914 -0.121 0.000 2.295 87 V HA -0.238 3.914 4.120 0.053 0.000 0.246 87 V C 3.066 179.018 176.094 -0.236 0.000 1.049 87 V CA 1.956 64.102 62.300 -0.258 0.000 1.024 87 V CB -1.300 30.156 31.823 -0.611 0.000 0.648 87 V HN 0.613 nan 8.190 nan 0.000 0.447 88 A N -0.519 122.208 122.820 -0.154 0.000 1.858 88 A HA -0.288 4.064 4.320 0.053 0.000 0.216 88 A C 2.296 179.907 177.584 0.046 0.000 1.190 88 A CA 2.040 54.135 52.037 0.097 0.000 0.617 88 A CB -0.641 18.506 19.000 0.245 0.000 0.827 88 A HN 0.595 nan 8.150 nan 0.000 0.443 89 E N -0.338 119.885 120.200 0.039 0.000 2.097 89 E HA -0.284 4.098 4.350 0.053 0.000 0.196 89 E C 1.358 177.974 176.600 0.027 0.000 1.000 89 E CA 1.645 58.063 56.400 0.030 0.000 0.804 89 E CB -0.182 29.537 29.700 0.032 0.000 0.740 89 E HN 0.551 nan 8.360 nan 0.000 0.454 90 D N 0.341 120.773 120.400 0.054 0.000 2.117 90 D HA -0.160 4.512 4.640 0.053 0.000 0.197 90 D C 1.981 178.337 176.300 0.094 0.000 0.987 90 D CA 0.579 54.649 54.000 0.117 0.000 0.829 90 D CB -0.329 40.588 40.800 0.195 0.000 0.961 90 D HN 0.180 nan 8.370 nan 0.000 0.460 91 L N 0.729 121.894 121.223 -0.097 0.000 2.012 91 L HA -0.131 4.241 4.340 0.053 0.000 0.210 91 L C 2.139 178.891 176.870 -0.198 0.000 1.073 91 L CA 1.511 56.042 54.840 -0.516 0.000 0.748 91 L CB -0.628 41.015 42.059 -0.693 0.000 0.891 91 L HN 0.020 nan 8.230 nan 0.000 0.431 92 L N -0.632 120.533 121.223 -0.098 0.000 2.131 92 L HA -0.150 4.222 4.340 0.053 0.000 0.210 92 L C 2.657 179.512 176.870 -0.025 0.000 1.092 92 L CA 1.064 55.869 54.840 -0.058 0.000 0.759 92 L CB -1.102 40.936 42.059 -0.036 0.000 0.903 92 L HN 0.382 nan 8.230 nan 0.000 0.435 93 A N -0.392 122.424 122.820 -0.006 0.000 1.930 93 A HA -0.158 4.194 4.320 0.053 0.000 0.217 93 A C 2.391 179.989 177.584 0.023 0.000 1.175 93 A CA 2.110 54.155 52.037 0.014 0.000 0.627 93 A CB -0.764 18.251 19.000 0.026 0.000 0.815 93 A HN 0.340 nan 8.150 nan 0.000 0.443 94 T N 0.445 115.017 114.554 0.030 0.000 2.708 94 T HA -0.069 4.313 4.350 0.053 0.000 0.266 94 T C 1.796 176.521 174.700 0.041 0.000 1.037 94 T CA 1.449 63.581 62.100 0.053 0.000 1.146 94 T CB -0.350 68.572 68.868 0.089 0.000 0.865 94 T HN 0.374 nan 8.240 nan 0.000 0.435 95 L N 0.676 121.912 121.223 0.022 0.000 2.093 95 L HA -0.063 4.309 4.340 0.053 0.000 0.208 95 L C 2.646 179.535 176.870 0.032 0.000 1.085 95 L CA 1.322 56.187 54.840 0.041 0.000 0.755 95 L CB -0.453 41.628 42.059 0.036 0.000 0.904 95 L HN 0.241 nan 8.230 nan 0.000 0.435 96 K N 0.653 121.063 120.400 0.017 0.000 2.097 96 K HA -0.177 4.175 4.320 0.053 0.000 0.205 96 K C 1.834 178.445 176.600 0.019 0.000 1.050 96 K CA 1.249 57.545 56.287 0.014 0.000 0.938 96 K CB 0.060 32.564 32.500 0.007 0.000 0.718 96 K HN 0.296 nan 8.250 nan 0.000 0.442 97 E N 0.089 120.303 120.200 0.024 0.000 2.204 97 E HA -0.171 4.211 4.350 0.053 0.000 0.195 97 E C 1.562 178.178 176.600 0.026 0.000 0.990 97 E CA 0.960 57.375 56.400 0.025 0.000 0.821 97 E CB 0.011 29.730 29.700 0.030 0.000 0.750 97 E HN 0.376 nan 8.360 nan 0.000 0.477 98 M N -0.494 119.125 119.600 0.031 0.000 2.453 98 M HA 0.137 4.649 4.480 0.053 0.000 0.239 98 M C 0.625 176.941 176.300 0.027 0.000 1.151 98 M CA 0.452 55.771 55.300 0.032 0.000 0.989 98 M CB 0.583 33.208 32.600 0.043 0.000 1.548 98 M HN 0.212 nan 8.290 nan 0.000 0.479 99 G N 1.266 110.080 108.800 0.023 0.000 2.166 99 G HA2 -0.228 3.764 3.960 0.053 0.000 0.260 99 G HA3 -0.228 3.764 3.960 0.053 0.000 0.260 99 G C -0.006 174.908 174.900 0.022 0.000 0.986 99 G CA 0.337 45.448 45.100 0.019 0.000 0.683 99 G HN 0.394 nan 8.290 nan 0.000 0.527 100 V N 1.686 121.619 119.914 0.032 0.000 2.599 100 V HA 0.223 4.375 4.120 0.053 0.000 0.300 100 V C -0.986 175.123 176.094 0.025 0.000 1.034 100 V CA -0.622 61.703 62.300 0.042 0.000 1.115 100 V CB 0.801 32.668 31.823 0.075 0.000 0.934 100 V HN 0.187 nan 8.190 nan 0.000 0.485 101 P HA 0.019 nan 4.420 nan 0.000 0.264 101 P C 0.594 177.894 177.300 0.000 0.000 1.183 101 P CA 0.132 63.237 63.100 0.009 0.000 0.763 101 P CB 0.609 32.314 31.700 0.010 0.000 0.807 102 E N 2.414 122.611 120.200 -0.005 0.000 2.204 102 E HA -0.198 4.184 4.350 0.053 0.000 0.194 102 E C 1.247 177.835 176.600 -0.021 0.000 0.989 102 E CA 1.414 57.806 56.400 -0.012 0.000 0.824 102 E CB -0.352 29.342 29.700 -0.010 0.000 0.756 102 E HN 0.489 nan 8.360 nan 0.000 0.477 103 D N 0.181 120.570 120.400 -0.018 0.000 2.117 103 D HA -0.216 4.456 4.640 0.053 0.000 0.197 103 D C 1.975 178.254 176.300 -0.035 0.000 0.987 103 D CA 0.958 54.944 54.000 -0.023 0.000 0.829 103 D CB -0.452 40.338 40.800 -0.016 0.000 0.961 103 D HN 0.316 nan 8.370 nan 0.000 0.460 104 L N 0.353 121.559 121.223 -0.028 0.000 2.072 104 L HA -0.037 4.335 4.340 0.053 0.000 0.205 104 L C 2.894 179.705 176.870 -0.098 0.000 1.079 104 L CA 0.541 55.355 54.840 -0.042 0.000 0.752 104 L CB -0.363 41.703 42.059 0.012 0.000 0.906 104 L HN -0.069 nan 8.230 nan 0.000 0.436 105 I N 0.432 120.958 120.570 -0.074 0.000 2.248 105 I HA -0.318 3.885 4.170 0.053 0.000 0.248 105 I C 2.815 178.864 176.117 -0.114 0.000 1.107 105 I CA 1.299 62.538 61.300 -0.103 0.000 1.373 105 I CB -0.505 37.462 38.000 -0.055 0.000 1.055 105 I HN 0.225 nan 8.210 nan 0.000 0.418 106 A N 0.216 122.987 122.820 -0.081 0.000 1.930 106 A HA -0.243 4.109 4.320 0.053 0.000 0.217 106 A C 2.334 179.862 177.584 -0.094 0.000 1.175 106 A CA 1.728 53.722 52.037 -0.072 0.000 0.627 106 A CB -0.577 18.394 19.000 -0.047 0.000 0.815 106 A HN 0.495 nan 8.150 nan 0.000 0.443 107 E N -0.001 120.133 120.200 -0.111 0.000 2.051 107 E HA -0.168 4.214 4.350 0.053 0.000 0.192 107 E C 1.997 178.473 176.600 -0.206 0.000 0.991 107 E CA 1.830 58.150 56.400 -0.133 0.000 0.799 107 E CB -0.193 29.435 29.700 -0.120 0.000 0.748 107 E HN 0.505 nan 8.360 nan 0.000 0.449 108 V N -0.206 119.525 119.914 -0.304 0.000 2.548 108 V HA -0.064 4.088 4.120 0.053 0.000 0.249 108 V C 2.202 178.141 176.094 -0.258 0.000 1.055 108 V CA 1.765 63.813 62.300 -0.420 0.000 1.065 108 V CB -0.412 30.920 31.823 -0.818 0.000 0.681 108 V HN 0.347 nan 8.190 nan 0.000 0.462 109 A N 0.656 123.374 122.820 -0.170 0.000 1.948 109 A HA -0.063 4.290 4.320 0.053 0.000 0.220 109 A C 2.509 180.057 177.584 -0.060 0.000 1.177 109 A CA 2.542 54.528 52.037 -0.085 0.000 0.636 109 A CB -1.145 17.821 19.000 -0.055 0.000 0.815 109 A HN 1.100 nan 8.150 nan 0.000 0.449 110 A N -0.893 121.876 122.820 -0.084 0.000 1.968 110 A HA 0.126 4.478 4.320 0.053 0.000 0.217 110 A C 2.170 179.709 177.584 -0.075 0.000 1.169 110 A CA 1.612 53.611 52.037 -0.064 0.000 0.638 110 A CB -0.569 18.391 19.000 -0.067 0.000 0.812 110 A HN 0.376 nan 8.150 nan 0.000 0.446 111 V N -0.383 119.442 119.914 -0.149 0.000 2.379 111 V HA -0.107 4.045 4.120 0.053 0.000 0.243 111 V C 3.018 179.016 176.094 -0.160 0.000 1.035 111 V CA 1.496 63.661 62.300 -0.224 0.000 1.035 111 V CB -1.280 30.299 31.823 -0.406 0.000 0.673 111 V HN 0.552 nan 8.190 nan 0.000 0.457 112 A N 0.859 123.594 122.820 -0.142 0.000 1.917 112 A HA -0.162 4.190 4.320 0.053 0.000 0.219 112 A C 2.121 179.900 177.584 0.325 0.000 1.182 112 A CA 2.161 54.226 52.037 0.047 0.000 0.633 112 A CB -1.052 17.997 19.000 0.082 0.000 0.819 112 A HN 0.603 nan 8.150 nan 0.000 0.448 113 G N -1.201 107.726 108.800 0.211 0.000 3.371 113 G HA2 0.451 4.443 3.960 0.053 0.000 0.248 113 G HA3 0.451 4.443 3.960 0.053 0.000 0.248 113 G C 0.434 175.402 174.900 0.114 0.000 1.161 113 G CA 0.495 45.731 45.100 0.226 0.000 0.796 113 G HN 0.772 nan 8.290 nan 0.000 0.539 114 A N 1.489 124.381 122.820 0.120 0.000 2.477 114 A HA 0.507 4.859 4.320 0.053 0.000 0.246 114 A C -0.204 177.391 177.584 0.018 0.000 1.078 114 A CA -0.872 51.202 52.037 0.062 0.000 0.770 114 A CB 0.928 19.975 19.000 0.079 0.000 1.011 114 A HN 0.171 nan 8.150 nan 0.000 0.494 115 P HA -0.158 nan 4.420 nan 0.000 0.216 115 P C 1.445 178.703 177.300 -0.070 0.000 1.153 115 P CA 2.004 65.065 63.100 -0.066 0.000 0.848 115 P CB 0.098 31.772 31.700 -0.044 0.000 0.787 116 A N 0.422 123.228 122.820 -0.022 0.000 1.897 116 A HA 0.053 4.405 4.320 0.053 0.000 0.215 116 A C 2.475 180.048 177.584 -0.020 0.000 1.181 116 A CA 1.900 53.928 52.037 -0.015 0.000 0.620 116 A CB -1.452 17.556 19.000 0.013 0.000 0.821 116 A HN 0.222 nan 8.150 nan 0.000 0.443 117 A N -0.069 122.757 122.820 0.010 0.000 1.969 117 A HA -0.109 4.243 4.320 0.053 0.000 0.218 117 A C 2.090 179.621 177.584 -0.089 0.000 1.169 117 A CA 1.874 53.906 52.037 -0.009 0.000 0.635 117 A CB -0.408 18.607 19.000 0.024 0.000 0.810 117 A HN 0.568 nan 8.150 nan 0.000 0.445 118 K N 0.286 120.560 120.400 -0.209 0.000 2.026 118 K HA -0.209 4.143 4.320 0.053 0.000 0.208 118 K C 2.296 178.678 176.600 -0.363 0.000 1.048 118 K CA 1.652 57.575 56.287 -0.607 0.000 0.929 118 K CB -0.263 31.689 32.500 -0.913 0.000 0.713 118 K HN 0.502 nan 8.250 nan 0.000 0.439 119 R N 0.182 120.551 120.500 -0.219 0.000 2.120 119 R HA -0.141 4.231 4.340 0.053 0.000 0.234 119 R C 1.120 177.374 176.300 -0.078 0.000 1.123 119 R CA 1.934 57.956 56.100 -0.130 0.000 0.975 119 R CB -0.200 30.048 30.300 -0.088 0.000 0.866 119 R HN 0.235 nan 8.270 nan 0.000 0.446 120 D N 0.558 120.922 120.400 -0.060 0.000 2.091 120 D HA -0.101 4.571 4.640 0.053 0.000 0.199 120 D C 2.108 178.400 176.300 -0.014 0.000 0.980 120 D CA 1.399 55.389 54.000 -0.015 0.000 0.831 120 D CB -0.285 40.520 40.800 0.008 0.000 0.987 120 D HN 0.083 nan 8.370 nan 0.000 0.460 121 V N 1.476 121.355 119.914 -0.059 0.000 2.282 121 V HA -0.233 3.919 4.120 0.053 0.000 0.249 121 V C 2.466 178.514 176.094 -0.077 0.000 1.057 121 V CA 1.319 63.534 62.300 -0.141 0.000 1.032 121 V CB -0.471 31.248 31.823 -0.173 0.000 0.645 121 V HN 0.231 nan 8.190 nan 0.000 0.447 122 L N -0.227 120.954 121.223 -0.070 0.000 2.610 122 L HA 0.084 4.456 4.340 0.053 0.000 0.232 122 L C 0.862 177.728 176.870 -0.007 0.000 1.149 122 L CA 0.487 55.304 54.840 -0.038 0.000 0.872 122 L CB -0.893 41.122 42.059 -0.073 0.000 0.992 122 L HN 0.554 nan 8.230 nan 0.000 0.447 123 N N 0.878 119.579 118.700 0.002 0.000 2.740 123 N HA -0.203 4.569 4.740 0.053 0.000 0.248 123 N C 0.080 175.595 175.510 0.008 0.000 1.062 123 N CA 0.274 53.335 53.050 0.019 0.000 0.704 123 N CB -0.550 37.960 38.487 0.038 0.000 0.968 123 N HN 0.576 nan 8.380 nan 0.000 0.547 124 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 124 Q HA 0.000 4.372 4.340 0.053 0.000 0.214 124 Q CA 0.000 55.795 55.803 -0.012 0.000 1.022 124 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 124 Q HN 0.000 nan 8.270 nan 0.000 0.481