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 3k08_1_B DATA FIRST_RESID 19 DATA SEQUENCE AKDKEFQVLF VLTILTLISG TIFYSTVEGL RPIDALYFSV VTLTTVGNTP DATA SEQUENCE PPQTDFGKIF TILYIFIGIG LVFGFIHKLA VNVQLPSILS NLVPR 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.618 177.584 0.056 0.000 1.274 19 A CA 0.000 52.062 52.037 0.042 0.000 0.836 19 A CB 0.000 19.021 19.000 0.035 0.000 0.831 20 K N 0.941 121.372 120.400 0.052 0.000 2.211 20 K HA -0.083 4.244 4.320 0.012 0.000 0.201 20 K C 1.393 178.051 176.600 0.097 0.000 1.052 20 K CA 1.544 57.870 56.287 0.064 0.000 0.973 20 K CB 0.019 32.540 32.500 0.035 0.000 0.766 20 K HN 0.519 nan 8.250 nan 0.000 0.466 21 D N 0.612 121.062 120.400 0.083 0.000 2.183 21 D HA -0.196 4.452 4.640 0.012 0.000 0.203 21 D C 1.679 178.082 176.300 0.173 0.000 0.969 21 D CA 1.034 55.104 54.000 0.117 0.000 0.842 21 D CB -0.138 40.701 40.800 0.065 0.000 0.957 21 D HN 0.146 nan 8.370 nan 0.000 0.484 22 K N 0.601 121.073 120.400 0.121 0.000 2.167 22 K HA -0.122 4.205 4.320 0.012 0.000 0.203 22 K C 2.129 178.801 176.600 0.120 0.000 1.052 22 K CA 0.800 57.153 56.287 0.109 0.000 0.956 22 K CB 0.089 32.633 32.500 0.073 0.000 0.735 22 K HN 0.167 nan 8.250 nan 0.000 0.451 23 E N -0.093 120.186 120.200 0.131 0.000 2.051 23 E HA -0.227 4.131 4.350 0.012 0.000 0.192 23 E C 1.798 178.505 176.600 0.179 0.000 0.991 23 E CA 1.170 57.650 56.400 0.132 0.000 0.799 23 E CB -0.211 29.565 29.700 0.127 0.000 0.748 23 E HN 0.380 nan 8.360 nan 0.000 0.449 24 F N 1.509 121.517 119.950 0.096 0.000 2.146 24 F HA -0.159 4.375 4.527 0.012 0.000 0.298 24 F C 2.285 178.218 175.800 0.221 0.000 1.096 24 F CA 1.649 59.734 58.000 0.142 0.000 1.275 24 F CB -0.026 39.014 39.000 0.067 0.000 1.008 24 F HN 0.033 nan 8.300 nan 0.000 0.480 25 Q N -0.157 119.709 119.800 0.110 0.000 2.084 25 Q HA -0.167 4.180 4.340 0.012 0.000 0.202 25 Q C 2.324 178.350 176.000 0.042 0.000 0.978 25 Q CA 1.901 57.737 55.803 0.056 0.000 0.844 25 Q CB -0.500 28.313 28.738 0.126 0.000 0.898 25 Q HN 0.366 nan 8.270 nan 0.000 0.426 26 V N 1.238 121.178 119.914 0.043 0.000 2.343 26 V HA -0.250 3.878 4.120 0.012 0.000 0.247 26 V C 2.197 178.281 176.094 -0.017 0.000 1.051 26 V CA 1.523 63.835 62.300 0.020 0.000 1.036 26 V CB -0.499 31.344 31.823 0.033 0.000 0.654 26 V HN 0.344 nan 8.190 nan 0.000 0.451 27 L N -1.215 120.013 121.223 0.008 0.000 2.083 27 L HA -0.184 4.164 4.340 0.012 0.000 0.209 27 L C 2.380 179.167 176.870 -0.138 0.000 1.083 27 L CA 1.730 56.583 54.840 0.021 0.000 0.752 27 L CB -0.596 41.577 42.059 0.189 0.000 0.899 27 L HN 0.387 nan 8.230 nan 0.000 0.433 28 F N 0.347 120.073 119.950 -0.373 0.000 2.102 28 F HA -0.193 4.341 4.527 0.012 0.000 0.298 28 F C 2.259 177.797 175.800 -0.437 0.000 1.105 28 F CA 1.551 59.169 58.000 -0.636 0.000 1.239 28 F CB -0.410 38.271 39.000 -0.532 0.000 0.991 28 F HN -0.263 nan 8.300 nan 0.000 0.474 29 V N 0.983 120.710 119.914 -0.312 0.000 2.287 29 V HA -0.331 3.797 4.120 0.012 0.000 0.248 29 V C 2.571 178.472 176.094 -0.321 0.000 1.053 29 V CA 2.174 64.285 62.300 -0.315 0.000 1.027 29 V CB -0.862 30.900 31.823 -0.102 0.000 0.646 29 V HN 0.400 nan 8.190 nan 0.000 0.447 30 L N -0.426 120.654 121.223 -0.237 0.000 2.042 30 L HA -0.198 4.149 4.340 0.012 0.000 0.210 30 L C 2.621 179.336 176.870 -0.259 0.000 1.076 30 L CA 2.024 56.750 54.840 -0.190 0.000 0.749 30 L CB -0.920 41.067 42.059 -0.120 0.000 0.893 30 L HN 0.366 nan 8.230 nan 0.000 0.432 31 T N -0.096 114.214 114.554 -0.406 0.000 2.737 31 T HA -0.109 4.248 4.350 0.012 0.000 0.265 31 T C 1.957 176.395 174.700 -0.437 0.000 1.038 31 T CA 1.009 62.832 62.100 -0.462 0.000 1.144 31 T CB -0.031 68.373 68.868 -0.774 0.000 0.866 31 T HN 0.073 nan 8.240 nan 0.000 0.434 32 I N 1.327 121.542 120.570 -0.592 0.000 2.179 32 I HA -0.094 4.083 4.170 0.012 0.000 0.242 32 I C 2.372 178.338 176.117 -0.253 0.000 1.088 32 I CA 1.325 62.340 61.300 -0.476 0.000 1.357 32 I CB -1.319 36.296 38.000 -0.642 0.000 1.051 32 I HN 0.280 nan 8.210 nan 0.000 0.409 33 L N 0.046 121.136 121.223 -0.222 0.000 2.083 33 L HA -0.213 4.134 4.340 0.012 0.000 0.209 33 L C 2.529 179.372 176.870 -0.045 0.000 1.083 33 L CA 1.517 56.290 54.840 -0.111 0.000 0.752 33 L CB -1.065 40.937 42.059 -0.095 0.000 0.899 33 L HN 0.243 nan 8.230 nan 0.000 0.433 34 T N 0.258 114.776 114.554 -0.060 0.000 2.821 34 T HA -0.114 4.243 4.350 0.012 0.000 0.267 34 T C 1.978 176.771 174.700 0.155 0.000 1.046 34 T CA 1.094 63.218 62.100 0.041 0.000 1.139 34 T CB -0.159 68.676 68.868 -0.056 0.000 0.871 34 T HN 0.207 nan 8.240 nan 0.000 0.454 35 L N 0.114 121.366 121.223 0.048 0.000 2.156 35 L HA 0.055 4.403 4.340 0.012 0.000 0.208 35 L C 2.363 179.296 176.870 0.106 0.000 1.095 35 L CA 0.888 55.792 54.840 0.107 0.000 0.770 35 L CB -0.506 41.549 42.059 -0.007 0.000 0.914 35 L HN 0.271 nan 8.230 nan 0.000 0.439 36 I N -0.802 119.792 120.570 0.039 0.000 2.202 36 I HA -0.255 3.922 4.170 0.012 0.000 0.242 36 I C 2.616 178.766 176.117 0.055 0.000 1.091 36 I CA 1.055 62.374 61.300 0.031 0.000 1.368 36 I CB -0.199 37.798 38.000 -0.006 0.000 1.058 36 I HN 0.155 nan 8.210 nan 0.000 0.410 37 S N 0.811 116.558 115.700 0.078 0.000 2.370 37 S HA -0.165 4.313 4.470 0.012 0.000 0.226 37 S C 2.100 176.722 174.600 0.038 0.000 1.033 37 S CA 1.528 59.776 58.200 0.081 0.000 1.011 37 S CB -0.791 62.492 63.200 0.139 0.000 0.852 37 S HN 0.657 nan 8.310 nan 0.000 0.457 38 G N 1.104 109.955 108.800 0.086 0.000 2.418 38 G HA2 -0.178 3.790 3.960 0.012 0.000 0.217 38 G HA3 -0.178 3.790 3.960 0.012 0.000 0.217 38 G C 1.463 176.425 174.900 0.104 0.000 1.158 38 G CA 1.446 46.526 45.100 -0.035 0.000 0.771 38 G HN 0.491 nan 8.290 nan 0.000 0.545 39 T N 1.428 116.070 114.554 0.146 0.000 2.720 39 T HA -0.071 4.286 4.350 0.012 0.000 0.268 39 T C 2.369 177.093 174.700 0.039 0.000 1.037 39 T CA 1.044 63.222 62.100 0.130 0.000 1.144 39 T CB -0.158 68.766 68.868 0.094 0.000 0.864 39 T HN 0.251 nan 8.240 nan 0.000 0.444 40 I N -0.017 120.549 120.570 -0.007 0.000 2.315 40 I HA -0.101 4.076 4.170 0.012 0.000 0.248 40 I C 2.106 178.131 176.117 -0.153 0.000 1.117 40 I CA 1.247 62.513 61.300 -0.057 0.000 1.404 40 I CB -0.332 37.647 38.000 -0.035 0.000 1.071 40 I HN 0.161 nan 8.210 nan 0.000 0.419 41 F N 1.020 120.716 119.950 -0.423 0.000 2.098 41 F HA -0.230 4.303 4.527 0.010 0.000 0.294 41 F C 2.305 177.704 175.800 -0.669 0.000 1.107 41 F CA 1.608 59.163 58.000 -0.742 0.000 1.234 41 F CB -0.487 37.620 39.000 -1.488 0.000 1.002 41 F HN -0.057 nan 8.300 nan 0.000 0.472 42 Y N 0.133 120.286 120.300 -0.244 0.000 2.373 42 Y HA -0.179 4.382 4.550 0.018 0.000 0.293 42 Y C 2.858 178.602 175.900 -0.259 0.000 1.129 42 Y CA 0.941 58.882 58.100 -0.265 0.000 1.226 42 Y CB -0.663 37.733 38.460 -0.107 0.000 1.000 42 Y HN 0.175 nan 8.280 nan 0.000 0.549 43 S N -1.041 114.622 115.700 -0.061 0.000 2.423 43 S HA -0.165 4.313 4.470 0.012 0.000 0.231 43 S C 1.868 176.388 174.600 -0.134 0.000 1.014 43 S CA 1.427 59.586 58.200 -0.068 0.000 0.965 43 S CB -0.925 62.253 63.200 -0.036 0.000 0.785 43 S HN 0.552 nan 8.310 nan 0.000 0.495 44 T N -0.684 113.733 114.554 -0.229 0.000 3.004 44 T HA 0.224 4.581 4.350 0.012 0.000 0.243 44 T C 1.800 176.320 174.700 -0.299 0.000 1.020 44 T CA 0.684 62.644 62.100 -0.234 0.000 1.145 44 T CB -0.758 67.972 68.868 -0.229 0.000 0.876 44 T HN 0.191 nan 8.240 nan 0.000 0.449 45 V N 1.866 121.459 119.914 -0.535 0.000 2.453 45 V HA 0.040 4.168 4.120 0.012 0.000 0.247 45 V C 2.357 178.261 176.094 -0.317 0.000 1.048 45 V CA 1.436 63.409 62.300 -0.545 0.000 1.049 45 V CB -0.469 30.616 31.823 -1.231 0.000 0.672 45 V HN 0.469 nan 8.190 nan 0.000 0.457 46 E N -0.078 119.957 120.200 -0.275 0.000 2.476 46 E HA 0.213 4.570 4.350 0.012 0.000 0.196 46 E C 1.443 177.974 176.600 -0.115 0.000 1.029 46 E CA 0.588 56.902 56.400 -0.144 0.000 0.896 46 E CB 0.427 30.066 29.700 -0.103 0.000 1.012 46 E HN 0.574 nan 8.360 nan 0.000 0.475 47 G N 2.158 110.885 108.800 -0.122 0.000 2.366 47 G HA2 -0.282 3.686 3.960 0.012 0.000 0.299 47 G HA3 -0.282 3.686 3.960 0.012 0.000 0.299 47 G C 0.083 174.942 174.900 -0.068 0.000 1.020 47 G CA 0.493 45.541 45.100 -0.087 0.000 1.026 47 G HN 0.173 nan 8.290 nan 0.000 0.512 48 L N -0.897 120.288 121.223 -0.063 0.000 2.330 48 L HA 0.598 4.945 4.340 0.012 0.000 0.271 48 L C 1.310 178.168 176.870 -0.019 0.000 1.013 48 L CA -1.312 53.504 54.840 -0.039 0.000 0.816 48 L CB 1.241 43.280 42.059 -0.034 0.000 1.287 48 L HN 0.141 nan 8.230 nan 0.000 0.435 49 R N 1.423 121.918 120.500 -0.008 0.000 2.694 49 R HA 0.077 4.424 4.340 0.012 0.000 0.268 49 R C -1.607 174.706 176.300 0.022 0.000 1.061 49 R CA -1.352 54.748 56.100 0.000 0.000 1.133 49 R CB 0.319 30.619 30.300 0.001 0.000 1.020 49 R HN 0.334 nan 8.270 nan 0.000 0.475 50 P HA -0.219 nan 4.420 nan 0.000 0.215 50 P C 1.198 178.538 177.300 0.068 0.000 1.157 50 P CA 1.069 64.193 63.100 0.040 0.000 0.874 50 P CB 0.047 31.763 31.700 0.027 0.000 0.790 51 I N -0.190 120.416 120.570 0.060 0.000 2.226 51 I HA -0.223 3.954 4.170 0.012 0.000 0.245 51 I C 1.272 177.463 176.117 0.124 0.000 1.100 51 I CA 1.947 63.296 61.300 0.082 0.000 1.374 51 I CB -0.868 37.164 38.000 0.053 0.000 1.057 51 I HN -0.172 nan 8.210 nan 0.000 0.413 52 D N 0.635 121.091 120.400 0.093 0.000 2.183 52 D HA -0.032 4.615 4.640 0.012 0.000 0.203 52 D C 2.248 178.663 176.300 0.191 0.000 0.969 52 D CA 1.361 55.433 54.000 0.120 0.000 0.842 52 D CB -0.273 40.553 40.800 0.044 0.000 0.957 52 D HN 0.479 nan 8.370 nan 0.000 0.484 53 A N 0.576 123.489 122.820 0.155 0.000 1.898 53 A HA -0.094 4.233 4.320 0.012 0.000 0.216 53 A C 2.087 179.838 177.584 0.277 0.000 1.181 53 A CA 0.833 52.997 52.037 0.211 0.000 0.620 53 A CB -0.585 18.519 19.000 0.172 0.000 0.819 53 A HN 0.246 nan 8.150 nan 0.000 0.442 54 L N -1.632 119.719 121.223 0.213 0.000 2.027 54 L HA -0.101 4.247 4.340 0.012 0.000 0.206 54 L C 2.272 179.252 176.870 0.183 0.000 1.074 54 L CA 2.312 57.264 54.840 0.187 0.000 0.745 54 L CB -0.999 41.141 42.059 0.134 0.000 0.898 54 L HN 0.501 nan 8.230 nan 0.000 0.433 55 Y N -0.736 119.625 120.300 0.101 0.000 2.128 55 Y HA -0.339 4.218 4.550 0.011 0.000 0.284 55 Y C 2.387 178.331 175.900 0.073 0.000 1.154 55 Y CA 2.227 60.371 58.100 0.074 0.000 1.149 55 Y CB -0.629 37.870 38.460 0.066 0.000 0.976 55 Y HN 0.310 nan 8.280 nan 0.000 0.505 56 F N 0.303 120.323 119.950 0.117 0.000 2.095 56 F HA -0.237 4.292 4.527 0.005 0.000 0.298 56 F C 2.453 178.207 175.800 -0.076 0.000 1.104 56 F CA 2.082 60.062 58.000 -0.034 0.000 1.232 56 F CB -0.766 38.124 39.000 -0.183 0.000 0.987 56 F HN -0.004 nan 8.300 nan 0.000 0.475 57 S N -0.116 115.663 115.700 0.131 0.000 2.370 57 S HA -0.187 4.291 4.470 0.012 0.000 0.226 57 S C 2.184 176.787 174.600 0.004 0.000 1.033 57 S CA 1.437 59.786 58.200 0.248 0.000 1.011 57 S CB -0.707 62.755 63.200 0.437 0.000 0.852 57 S HN 0.267 nan 8.310 nan 0.000 0.457 58 V N 2.051 121.905 119.914 -0.101 0.000 2.270 58 V HA -0.145 3.982 4.120 0.012 0.000 0.245 58 V C 2.515 178.434 176.094 -0.292 0.000 1.043 58 V CA 1.813 63.998 62.300 -0.191 0.000 1.014 58 V CB -0.894 30.807 31.823 -0.202 0.000 0.645 58 V HN 0.581 nan 8.190 nan 0.000 0.447 59 V N -2.525 117.124 119.914 -0.442 0.000 2.809 59 V HA -0.154 3.974 4.120 0.012 0.000 0.256 59 V C 2.080 177.974 176.094 -0.334 0.000 1.080 59 V CA 2.277 64.335 62.300 -0.402 0.000 1.102 59 V CB -1.120 30.410 31.823 -0.488 0.000 0.705 59 V HN 0.536 nan 8.190 nan 0.000 0.475 60 T N 1.257 115.552 114.554 -0.432 0.000 2.809 60 T HA 0.128 4.486 4.350 0.012 0.000 0.260 60 T C 1.853 176.421 174.700 -0.219 0.000 1.039 60 T CA 1.823 63.686 62.100 -0.394 0.000 1.141 60 T CB -0.310 68.211 68.868 -0.578 0.000 0.869 60 T HN 0.417 nan 8.240 nan 0.000 0.437 61 L N 1.548 122.646 121.223 -0.209 0.000 2.291 61 L HA -0.025 4.322 4.340 0.012 0.000 0.214 61 L C 2.653 179.446 176.870 -0.128 0.000 1.120 61 L CA 1.258 55.978 54.840 -0.199 0.000 0.799 61 L CB -0.860 41.027 42.059 -0.286 0.000 0.925 61 L HN 0.445 nan 8.230 nan 0.000 0.446 62 T N -5.143 109.317 114.554 -0.156 0.000 3.107 62 T HA -0.012 4.346 4.350 0.012 0.000 0.249 62 T C 1.198 175.979 174.700 0.134 0.000 1.096 62 T CA 0.686 62.709 62.100 -0.128 0.000 1.012 62 T CB -0.150 68.599 68.868 -0.198 0.000 0.977 62 T HN 0.447 nan 8.240 nan 0.000 0.527 63 T N -1.409 113.167 114.554 0.037 0.000 6.157 63 T HA -0.266 4.092 4.350 0.012 0.000 0.281 63 T C 1.108 175.798 174.700 -0.016 0.000 2.039 63 T CA 0.780 62.886 62.100 0.010 0.000 3.312 63 T CB -2.724 66.170 68.868 0.044 0.000 1.589 63 T HN 0.361 nan 8.240 nan 0.000 1.129 64 V N 1.541 121.431 119.914 -0.040 0.000 2.307 64 V HA 0.201 4.328 4.120 0.012 0.000 0.245 64 V C 2.703 178.768 176.094 -0.048 0.000 1.045 64 V CA 1.921 64.198 62.300 -0.038 0.000 1.024 64 V CB -1.472 30.314 31.823 -0.063 0.000 0.651 64 V HN 1.808 nan 8.190 nan 0.000 0.449 65 G N 2.351 111.090 108.800 -0.101 0.000 2.412 65 G HA2 -0.338 3.630 3.960 0.012 0.000 0.297 65 G HA3 -0.338 3.630 3.960 0.012 0.000 0.297 65 G C 0.196 175.091 174.900 -0.008 0.000 0.965 65 G CA 0.755 45.799 45.100 -0.093 0.000 1.134 65 G HN 0.924 nan 8.290 nan 0.000 0.511 66 N N -0.273 118.448 118.700 0.034 0.000 2.758 66 N HA 0.334 5.082 4.740 0.012 0.000 0.293 66 N C 0.338 175.934 175.510 0.144 0.000 1.273 66 N CA 0.001 53.104 53.050 0.088 0.000 1.022 66 N CB 0.468 39.016 38.487 0.102 0.000 1.334 66 N HN 0.458 nan 8.380 nan 0.000 0.519 67 T N -3.073 111.568 114.554 0.145 0.000 2.841 67 T HA 0.495 4.852 4.350 0.012 0.000 0.296 67 T C -2.967 171.836 174.700 0.172 0.000 1.166 67 T CA -1.404 60.810 62.100 0.191 0.000 1.007 67 T CB 1.239 70.305 68.868 0.329 0.000 1.253 67 T HN -0.130 nan 8.240 nan 0.000 0.511 68 P HA 0.415 nan 4.420 nan 0.000 0.274 68 P C -2.345 175.050 177.300 0.159 0.000 1.237 68 P CA -1.108 62.059 63.100 0.110 0.000 0.793 68 P CB -0.105 31.630 31.700 0.059 0.000 0.977 69 P HA 0.268 nan 4.420 nan 0.000 0.276 69 P C -2.556 174.774 177.300 0.049 0.000 1.261 69 P CA -1.431 61.760 63.100 0.152 0.000 0.800 69 P CB -0.675 31.097 31.700 0.120 0.000 1.066 70 P HA 0.087 nan 4.420 nan 0.000 0.268 70 P C 0.994 178.304 177.300 0.016 0.000 1.208 70 P CA 0.110 63.187 63.100 -0.039 0.000 0.777 70 P CB 0.332 32.083 31.700 0.086 0.000 0.875 71 Q N 0.036 119.833 119.800 -0.005 0.000 2.226 71 Q HA 0.017 4.364 4.340 0.012 0.000 0.199 71 Q C 0.794 176.820 176.000 0.044 0.000 0.945 71 Q CA 1.131 56.943 55.803 0.015 0.000 0.861 71 Q CB -0.503 28.230 28.738 -0.008 0.000 0.953 71 Q HN 0.641 nan 8.270 nan 0.000 0.490 72 T N -0.945 113.643 114.554 0.058 0.000 2.904 72 T HA 0.157 4.515 4.350 0.012 0.000 0.290 72 T C 0.427 175.216 174.700 0.148 0.000 1.018 72 T CA -0.526 61.632 62.100 0.096 0.000 1.075 72 T CB 1.006 69.938 68.868 0.106 0.000 0.986 72 T HN -0.153 nan 8.240 nan 0.000 0.523 73 D N 0.036 120.532 120.400 0.160 0.000 2.178 73 D HA 0.009 4.656 4.640 0.012 0.000 0.202 73 D C 1.349 177.824 176.300 0.291 0.000 0.974 73 D CA 0.838 54.947 54.000 0.183 0.000 0.841 73 D CB -0.323 40.561 40.800 0.140 0.000 0.953 73 D HN 0.686 nan 8.370 nan 0.000 0.478 74 F N 0.848 120.873 119.950 0.126 0.000 2.146 74 F HA -0.098 4.437 4.527 0.012 0.000 0.298 74 F C 2.242 178.235 175.800 0.321 0.000 1.096 74 F CA 1.071 59.184 58.000 0.189 0.000 1.275 74 F CB 0.125 39.211 39.000 0.143 0.000 1.008 74 F HN 0.013 nan 8.300 nan 0.000 0.480 75 G N 0.324 109.296 108.800 0.286 0.000 2.408 75 G HA2 -0.239 3.728 3.960 0.012 0.000 0.217 75 G HA3 -0.239 3.728 3.960 0.012 0.000 0.217 75 G C 1.561 176.656 174.900 0.326 0.000 1.150 75 G CA 0.645 45.931 45.100 0.310 0.000 0.776 75 G HN 0.286 nan 8.290 nan 0.000 0.542 76 K N -0.113 120.441 120.400 0.257 0.000 2.057 76 K HA 0.025 4.352 4.320 0.012 0.000 0.207 76 K C 2.376 179.108 176.600 0.220 0.000 1.049 76 K CA 0.764 57.189 56.287 0.229 0.000 0.931 76 K CB -0.151 32.455 32.500 0.177 0.000 0.714 76 K HN 0.170 nan 8.250 nan 0.000 0.440 77 I N 0.659 121.365 120.570 0.226 0.000 2.179 77 I HA -0.251 3.926 4.170 0.012 0.000 0.242 77 I C 2.268 178.470 176.117 0.142 0.000 1.088 77 I CA 1.379 62.797 61.300 0.197 0.000 1.357 77 I CB -0.895 37.260 38.000 0.258 0.000 1.051 77 I HN 0.077 nan 8.210 nan 0.000 0.409 78 F N 2.081 121.974 119.950 -0.095 0.000 2.126 78 F HA -0.250 4.283 4.527 0.010 0.000 0.299 78 F C 2.596 178.313 175.800 -0.139 0.000 1.096 78 F CA 2.069 59.853 58.000 -0.360 0.000 1.255 78 F CB -0.531 37.773 39.000 -1.159 0.000 0.997 78 F HN -0.002 nan 8.300 nan 0.000 0.479 79 T N 1.559 116.269 114.554 0.260 0.000 2.720 79 T HA -0.206 4.152 4.350 0.012 0.000 0.268 79 T C 2.123 176.927 174.700 0.174 0.000 1.037 79 T CA 1.971 64.284 62.100 0.355 0.000 1.144 79 T CB -0.497 68.653 68.868 0.470 0.000 0.864 79 T HN 0.303 nan 8.240 nan 0.000 0.444 80 I N 0.636 121.289 120.570 0.139 0.000 2.179 80 I HA -0.152 4.025 4.170 0.012 0.000 0.242 80 I C 2.240 178.459 176.117 0.170 0.000 1.088 80 I CA 1.300 62.691 61.300 0.152 0.000 1.357 80 I CB -0.379 37.729 38.000 0.180 0.000 1.051 80 I HN 0.217 nan 8.210 nan 0.000 0.409 81 L N -0.826 120.424 121.223 0.045 0.000 2.056 81 L HA -0.235 4.112 4.340 0.012 0.000 0.207 81 L C 2.643 179.474 176.870 -0.065 0.000 1.078 81 L CA 1.457 56.291 54.840 -0.009 0.000 0.749 81 L CB -0.804 41.172 42.059 -0.139 0.000 0.901 81 L HN 0.236 nan 8.230 nan 0.000 0.433 82 Y N 0.811 120.865 120.300 -0.409 0.000 2.165 82 Y HA -0.283 4.273 4.550 0.011 0.000 0.286 82 Y C 2.523 178.326 175.900 -0.162 0.000 1.155 82 Y CA 1.464 59.322 58.100 -0.403 0.000 1.164 82 Y CB 0.066 38.233 38.460 -0.488 0.000 0.978 82 Y HN 0.014 nan 8.280 nan 0.000 0.513 83 I N -0.968 119.556 120.570 -0.077 0.000 2.142 83 I HA -0.346 3.831 4.170 0.012 0.000 0.240 83 I C 1.909 177.892 176.117 -0.224 0.000 1.078 83 I CA 1.425 62.601 61.300 -0.206 0.000 1.343 83 I CB -0.515 37.340 38.000 -0.242 0.000 1.046 83 I HN 0.147 nan 8.210 nan 0.000 0.405 84 F N 0.793 120.694 119.950 -0.081 0.000 2.171 84 F HA -0.199 4.336 4.527 0.014 0.000 0.300 84 F C 2.284 178.033 175.800 -0.085 0.000 1.090 84 F CA 1.393 59.351 58.000 -0.070 0.000 1.293 84 F CB -0.391 38.576 39.000 -0.054 0.000 1.013 84 F HN 0.110 nan 8.300 nan 0.000 0.486 85 I N -3.035 117.569 120.570 0.057 0.000 3.427 85 I HA 0.270 4.447 4.170 0.012 0.000 0.288 85 I C 1.942 178.005 176.117 -0.090 0.000 1.249 85 I CA 1.362 62.655 61.300 -0.011 0.000 1.421 85 I CB -1.043 36.938 38.000 -0.031 0.000 1.086 85 I HN 0.085 nan 8.210 nan 0.000 0.448 86 G N 1.505 110.187 108.800 -0.197 0.000 2.656 86 G HA2 0.168 4.135 3.960 0.012 0.000 0.211 86 G HA3 0.168 4.135 3.960 0.012 0.000 0.211 86 G C 1.638 176.428 174.900 -0.183 0.000 1.137 86 G CA 0.100 45.029 45.100 -0.285 0.000 0.802 86 G HN 0.307 nan 8.290 nan 0.000 0.527 87 I N 1.584 122.083 120.570 -0.119 0.000 2.226 87 I HA -0.117 4.061 4.170 0.012 0.000 0.245 87 I C 3.026 179.228 176.117 0.143 0.000 1.100 87 I CA 1.163 62.483 61.300 0.033 0.000 1.374 87 I CB -0.346 37.668 38.000 0.023 0.000 1.057 87 I HN 0.239 nan 8.210 nan 0.000 0.413 88 G N 1.218 110.059 108.800 0.069 0.000 2.446 88 G HA2 -0.295 3.672 3.960 0.012 0.000 0.217 88 G HA3 -0.295 3.672 3.960 0.012 0.000 0.217 88 G C 1.649 176.603 174.900 0.091 0.000 1.168 88 G CA 0.880 46.031 45.100 0.085 0.000 0.771 88 G HN 0.291 nan 8.290 nan 0.000 0.551 89 L N 0.754 121.997 121.223 0.033 0.000 2.017 89 L HA -0.018 4.330 4.340 0.012 0.000 0.208 89 L C 2.898 179.791 176.870 0.039 0.000 1.073 89 L CA 1.599 56.451 54.840 0.020 0.000 0.745 89 L CB -0.629 41.405 42.059 -0.041 0.000 0.894 89 L HN 0.080 nan 8.230 nan 0.000 0.432 90 V N -0.600 119.296 119.914 -0.030 0.000 2.343 90 V HA -0.285 3.843 4.120 0.012 0.000 0.247 90 V C 2.315 178.347 176.094 -0.103 0.000 1.051 90 V CA 2.102 64.345 62.300 -0.095 0.000 1.036 90 V CB -0.764 30.905 31.823 -0.257 0.000 0.654 90 V HN 0.383 nan 8.190 nan 0.000 0.451 91 F N 1.034 121.017 119.950 0.053 0.000 2.407 91 F HA 0.089 4.622 4.527 0.010 0.000 0.299 91 F C 2.286 178.144 175.800 0.097 0.000 1.097 91 F CA 1.124 59.160 58.000 0.060 0.000 1.422 91 F CB -0.932 38.074 39.000 0.011 0.000 1.067 91 F HN 0.185 nan 8.300 nan 0.000 0.539 92 G N -0.648 108.290 108.800 0.229 0.000 2.402 92 G HA2 -0.296 3.671 3.960 0.012 0.000 0.216 92 G HA3 -0.296 3.671 3.960 0.012 0.000 0.216 92 G C 1.651 176.688 174.900 0.229 0.000 1.162 92 G CA 0.568 45.789 45.100 0.201 0.000 0.777 92 G HN 0.406 nan 8.290 nan 0.000 0.539 93 F N 1.144 121.133 119.950 0.064 0.000 2.146 93 F HA 0.061 4.594 4.527 0.011 0.000 0.298 93 F C 2.424 178.291 175.800 0.111 0.000 1.096 93 F CA 1.076 59.111 58.000 0.058 0.000 1.275 93 F CB -0.038 38.947 39.000 -0.025 0.000 1.008 93 F HN 0.072 nan 8.300 nan 0.000 0.480 94 I N -0.088 120.442 120.570 -0.067 0.000 2.226 94 I HA -0.335 3.843 4.170 0.012 0.000 0.245 94 I C 2.421 178.495 176.117 -0.071 0.000 1.100 94 I CA 1.805 63.013 61.300 -0.154 0.000 1.374 94 I CB -0.710 37.252 38.000 -0.064 0.000 1.057 94 I HN 0.268 nan 8.210 nan 0.000 0.413 95 H N 1.568 120.629 119.070 -0.015 0.000 2.321 95 H HA -0.132 4.431 4.556 0.012 0.000 0.300 95 H C 2.109 177.422 175.328 -0.025 0.000 1.087 95 H CA 1.649 57.702 56.048 0.008 0.000 1.319 95 H CB 0.179 29.974 29.762 0.054 0.000 1.379 95 H HN -0.050 nan 8.280 nan 0.000 0.501 96 K N 0.227 120.606 120.400 -0.035 0.000 2.148 96 K HA -0.078 4.249 4.320 0.012 0.000 0.204 96 K C 2.270 178.810 176.600 -0.101 0.000 1.050 96 K CA 0.842 57.107 56.287 -0.038 0.000 0.942 96 K CB -0.674 31.927 32.500 0.168 0.000 0.724 96 K HN 0.321 nan 8.250 nan 0.000 0.446 97 L N 0.984 122.098 121.223 -0.182 0.000 2.056 97 L HA -0.066 4.281 4.340 0.012 0.000 0.207 97 L C 2.121 178.831 176.870 -0.267 0.000 1.078 97 L CA 1.886 56.574 54.840 -0.254 0.000 0.749 97 L CB -0.714 41.100 42.059 -0.408 0.000 0.901 97 L HN 0.115 nan 8.230 nan 0.000 0.433 98 A N -0.602 122.076 122.820 -0.236 0.000 1.855 98 A HA -0.126 4.201 4.320 0.012 0.000 0.215 98 A C 2.254 179.705 177.584 -0.221 0.000 1.191 98 A CA 2.447 54.364 52.037 -0.199 0.000 0.613 98 A CB -1.266 17.641 19.000 -0.156 0.000 0.829 98 A HN 0.507 nan 8.150 nan 0.000 0.442 99 V N -2.663 117.071 119.914 -0.300 0.000 2.649 99 V HA -0.006 4.121 4.120 0.012 0.000 0.248 99 V C 1.261 177.239 176.094 -0.194 0.000 1.054 99 V CA 1.918 64.066 62.300 -0.254 0.000 1.073 99 V CB -0.733 30.887 31.823 -0.337 0.000 0.699 99 V HN 0.448 nan 8.190 nan 0.000 0.463 100 N N -0.252 118.321 118.700 -0.212 0.000 2.236 100 N HA 0.255 5.002 4.740 0.012 0.000 0.196 100 N C 1.128 176.469 175.510 -0.280 0.000 1.114 100 N CA 0.893 53.826 53.050 -0.195 0.000 0.859 100 N CB 1.595 40.000 38.487 -0.137 0.000 0.982 100 N HN 0.513 nan 8.380 nan 0.000 0.493 101 V N 0.146 119.857 119.914 -0.337 0.000 3.161 101 V HA 0.058 4.185 4.120 0.012 0.000 0.221 101 V C 1.878 177.825 176.094 -0.244 0.000 1.296 101 V CA 0.336 62.409 62.300 -0.378 0.000 1.306 101 V CB 0.017 31.468 31.823 -0.620 0.000 1.171 101 V HN -0.028 nan 8.190 nan 0.000 0.513 102 Q N 0.034 119.706 119.800 -0.214 0.000 2.079 102 Q HA -0.165 4.182 4.340 0.012 0.000 0.200 102 Q C 2.211 178.140 176.000 -0.117 0.000 0.974 102 Q CA 1.775 57.491 55.803 -0.145 0.000 0.840 102 Q CB -0.197 28.466 28.738 -0.124 0.000 0.898 102 Q HN 0.458 nan 8.270 nan 0.000 0.430 103 L N 1.349 122.499 121.223 -0.123 0.000 1.989 103 L HA -0.105 4.243 4.340 0.012 0.000 0.211 103 L C -0.947 175.871 176.870 -0.087 0.000 1.071 103 L CA 2.046 56.829 54.840 -0.095 0.000 0.749 103 L CB -1.214 40.787 42.059 -0.097 0.000 0.890 103 L HN 0.034 nan 8.230 nan 0.000 0.431 104 P HA -0.151 nan 4.420 nan 0.000 0.216 104 P C 2.040 179.293 177.300 -0.078 0.000 1.150 104 P CA 1.758 64.806 63.100 -0.087 0.000 0.837 104 P CB -0.051 31.587 31.700 -0.103 0.000 0.786 105 S N -1.182 114.464 115.700 -0.090 0.000 2.368 105 S HA -0.117 4.361 4.470 0.012 0.000 0.224 105 S C 1.852 176.417 174.600 -0.059 0.000 1.029 105 S CA 0.974 59.128 58.200 -0.077 0.000 0.988 105 S CB -0.974 62.174 63.200 -0.087 0.000 0.838 105 S HN -0.052 nan 8.310 nan 0.000 0.462 106 I N 1.278 121.813 120.570 -0.059 0.000 2.179 106 I HA -0.173 4.005 4.170 0.012 0.000 0.242 106 I C 2.223 178.316 176.117 -0.040 0.000 1.088 106 I CA 1.084 62.357 61.300 -0.046 0.000 1.357 106 I CB -0.362 37.610 38.000 -0.045 0.000 1.051 106 I HN 0.310 nan 8.210 nan 0.000 0.409 107 L N 0.420 121.617 121.223 -0.043 0.000 2.042 107 L HA -0.226 4.122 4.340 0.012 0.000 0.210 107 L C 2.840 179.691 176.870 -0.033 0.000 1.076 107 L CA 1.822 56.641 54.840 -0.036 0.000 0.749 107 L CB -0.791 41.245 42.059 -0.038 0.000 0.893 107 L HN 0.387 nan 8.230 nan 0.000 0.432 108 S N -0.535 115.143 115.700 -0.037 0.000 2.382 108 S HA -0.145 4.332 4.470 0.012 0.000 0.228 108 S C 1.676 176.259 174.600 -0.029 0.000 1.027 108 S CA 1.169 59.349 58.200 -0.033 0.000 0.991 108 S CB -0.445 62.733 63.200 -0.038 0.000 0.823 108 S HN 0.430 nan 8.310 nan 0.000 0.469 109 N N 1.130 119.812 118.700 -0.030 0.000 2.515 109 N HA 0.217 4.964 4.740 0.012 0.000 0.185 109 N C 1.212 176.709 175.510 -0.021 0.000 1.109 109 N CA 0.471 53.506 53.050 -0.025 0.000 0.903 109 N CB -0.132 38.339 38.487 -0.026 0.000 0.969 109 N HN 0.468 nan 8.380 nan 0.000 0.450 110 L N 0.545 121.754 121.223 -0.022 0.000 2.554 110 L HA 0.140 4.487 4.340 0.012 0.000 0.225 110 L C 0.441 177.301 176.870 -0.017 0.000 1.104 110 L CA -0.062 54.767 54.840 -0.019 0.000 0.866 110 L CB 0.304 42.351 42.059 -0.019 0.000 1.047 110 L HN -0.094 nan 8.230 nan 0.000 0.468 111 V N -0.622 119.282 119.914 -0.018 0.000 2.572 111 V HA 0.267 4.395 4.120 0.012 0.000 0.291 111 V C -1.989 174.097 176.094 -0.013 0.000 1.039 111 V CA -1.599 60.692 62.300 -0.015 0.000 1.055 111 V CB -0.164 31.649 31.823 -0.016 0.000 0.969 111 V HN 0.032 nan 8.190 nan 0.000 0.482 112 P HA 0.451 nan 4.420 nan 0.000 0.276 112 P C -0.659 176.635 177.300 -0.010 0.000 1.230 112 P CA -0.269 62.825 63.100 -0.010 0.000 0.776 112 P CB 1.099 32.793 31.700 -0.009 0.000 0.888 113 R N 0.000 120.494 120.500 -0.009 0.000 2.786 113 R HA 0.000 4.347 4.340 0.012 0.000 0.208 113 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 113 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 113 R HN 0.000 nan 8.270 nan 0.000 0.535