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_A DATA FIRST_RESID 23 DATA SEQUENCE EFQVLFVLTI LTLISGTIFY STVEGLRPID ALYFSVVTLT TVGNTPPPQT DATA SEQUENCE DFGKIFTILY IFIGIGLVFG FIHKLAVNVQ LPSILSNLVP 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.709 176.600 0.182 0.000 1.382 23 E CA 0.000 56.478 56.400 0.130 0.000 0.976 23 E CB 0.000 29.772 29.700 0.120 0.000 0.812 24 F N 2.935 122.936 119.950 0.085 0.000 2.126 24 F HA -0.140 4.393 4.527 0.009 0.000 0.299 24 F C 2.265 178.192 175.800 0.211 0.000 1.096 24 F CA 2.495 60.577 58.000 0.136 0.000 1.255 24 F CB 0.031 39.068 39.000 0.061 0.000 0.997 24 F HN 0.164 nan 8.300 nan 0.000 0.479 25 Q N -0.409 119.574 119.800 0.305 0.000 2.124 25 Q HA -0.154 4.192 4.340 0.009 0.000 0.202 25 Q C 2.318 178.410 176.000 0.154 0.000 0.977 25 Q CA 1.781 57.699 55.803 0.191 0.000 0.850 25 Q CB -0.360 28.462 28.738 0.140 0.000 0.901 25 Q HN 0.380 nan 8.270 nan 0.000 0.429 26 V N 1.075 121.058 119.914 0.116 0.000 2.358 26 V HA -0.231 3.895 4.120 0.009 0.000 0.246 26 V C 2.153 178.275 176.094 0.047 0.000 1.047 26 V CA 1.421 63.770 62.300 0.080 0.000 1.035 26 V CB -0.465 31.399 31.823 0.067 0.000 0.658 26 V HN 0.337 nan 8.190 nan 0.000 0.452 27 L N -1.094 120.161 121.223 0.053 0.000 2.141 27 L HA -0.162 4.184 4.340 0.009 0.000 0.209 27 L C 2.360 179.142 176.870 -0.147 0.000 1.094 27 L CA 1.636 56.497 54.840 0.035 0.000 0.763 27 L CB -0.618 41.550 42.059 0.183 0.000 0.908 27 L HN 0.373 nan 8.230 nan 0.000 0.437 28 F N 0.563 120.320 119.950 -0.322 0.000 2.046 28 F HA -0.227 4.306 4.527 0.010 0.000 0.297 28 F C 2.281 177.850 175.800 -0.384 0.000 1.123 28 F CA 1.844 59.531 58.000 -0.522 0.000 1.199 28 F CB -0.329 38.501 39.000 -0.284 0.000 0.972 28 F HN -0.264 nan 8.300 nan 0.000 0.474 29 V N 0.920 120.815 119.914 -0.032 0.000 2.295 29 V HA -0.309 3.816 4.120 0.009 0.000 0.246 29 V C 2.503 178.484 176.094 -0.188 0.000 1.049 29 V CA 2.068 64.309 62.300 -0.097 0.000 1.024 29 V CB -0.852 31.008 31.823 0.063 0.000 0.648 29 V HN 0.409 nan 8.190 nan 0.000 0.447 30 L N -0.253 120.883 121.223 -0.146 0.000 2.079 30 L HA -0.195 4.151 4.340 0.009 0.000 0.210 30 L C 2.619 179.366 176.870 -0.205 0.000 1.081 30 L CA 2.019 56.780 54.840 -0.132 0.000 0.752 30 L CB -0.837 41.172 42.059 -0.082 0.000 0.896 30 L HN 0.357 nan 8.230 nan 0.000 0.433 31 T N -0.291 114.054 114.554 -0.349 0.000 2.821 31 T HA -0.088 4.268 4.350 0.009 0.000 0.267 31 T C 1.948 176.421 174.700 -0.377 0.000 1.046 31 T CA 0.865 62.715 62.100 -0.417 0.000 1.139 31 T CB -0.012 68.414 68.868 -0.737 0.000 0.871 31 T HN 0.075 nan 8.240 nan 0.000 0.454 32 I N 1.352 121.647 120.570 -0.460 0.000 2.179 32 I HA -0.101 4.075 4.170 0.009 0.000 0.242 32 I C 2.365 178.372 176.117 -0.183 0.000 1.088 32 I CA 1.358 62.437 61.300 -0.367 0.000 1.357 32 I CB -1.285 36.447 38.000 -0.446 0.000 1.051 32 I HN 0.280 nan 8.210 nan 0.000 0.409 33 L N 0.049 121.188 121.223 -0.140 0.000 2.042 33 L HA -0.224 4.122 4.340 0.009 0.000 0.210 33 L C 2.570 179.439 176.870 -0.002 0.000 1.076 33 L CA 1.583 56.390 54.840 -0.055 0.000 0.749 33 L CB -1.063 40.973 42.059 -0.039 0.000 0.893 33 L HN 0.242 nan 8.230 nan 0.000 0.432 34 T N 0.295 114.837 114.554 -0.018 0.000 2.746 34 T HA -0.144 4.211 4.350 0.009 0.000 0.267 34 T C 1.965 176.775 174.700 0.183 0.000 1.039 34 T CA 1.211 63.350 62.100 0.066 0.000 1.142 34 T CB -0.198 68.635 68.868 -0.058 0.000 0.866 34 T HN 0.204 nan 8.240 nan 0.000 0.444 35 L N 0.128 121.392 121.223 0.068 0.000 2.156 35 L HA 0.049 4.395 4.340 0.009 0.000 0.208 35 L C 2.395 179.335 176.870 0.117 0.000 1.095 35 L CA 0.901 55.812 54.840 0.118 0.000 0.770 35 L CB -0.518 41.537 42.059 -0.008 0.000 0.914 35 L HN 0.273 nan 8.230 nan 0.000 0.439 36 I N -0.919 119.685 120.570 0.055 0.000 2.252 36 I HA -0.295 3.881 4.170 0.009 0.000 0.245 36 I C 2.831 178.989 176.117 0.068 0.000 1.102 36 I CA 1.284 62.610 61.300 0.044 0.000 1.385 36 I CB -0.236 37.770 38.000 0.010 0.000 1.064 36 I HN 0.212 nan 8.210 nan 0.000 0.414 37 S N 0.773 116.536 115.700 0.105 0.000 2.368 37 S HA -0.137 4.339 4.470 0.009 0.000 0.225 37 S C 2.115 176.753 174.600 0.064 0.000 1.030 37 S CA 1.688 59.952 58.200 0.106 0.000 0.999 37 S CB -0.608 62.704 63.200 0.187 0.000 0.844 37 S HN 0.551 nan 8.310 nan 0.000 0.459 38 G N 0.212 109.095 108.800 0.138 0.000 2.418 38 G HA2 -0.148 3.817 3.960 0.009 0.000 0.217 38 G HA3 -0.148 3.817 3.960 0.009 0.000 0.217 38 G C 1.518 176.513 174.900 0.158 0.000 1.158 38 G CA 1.456 46.576 45.100 0.033 0.000 0.771 38 G HN 0.555 nan 8.290 nan 0.000 0.545 39 T N 1.407 116.061 114.554 0.166 0.000 2.684 39 T HA -0.078 4.278 4.350 0.009 0.000 0.267 39 T C 2.380 177.098 174.700 0.031 0.000 1.036 39 T CA 1.100 63.279 62.100 0.132 0.000 1.148 39 T CB -0.166 68.756 68.868 0.091 0.000 0.863 39 T HN 0.253 nan 8.240 nan 0.000 0.436 40 I N 0.089 120.648 120.570 -0.018 0.000 2.179 40 I HA -0.115 4.061 4.170 0.009 0.000 0.242 40 I C 2.127 178.121 176.117 -0.205 0.000 1.088 40 I CA 1.304 62.554 61.300 -0.084 0.000 1.357 40 I CB -0.386 37.578 38.000 -0.061 0.000 1.051 40 I HN 0.153 nan 8.210 nan 0.000 0.409 41 F N 1.298 120.969 119.950 -0.466 0.000 2.051 41 F HA -0.290 4.241 4.527 0.007 0.000 0.296 41 F C 2.371 177.728 175.800 -0.737 0.000 1.122 41 F CA 1.744 59.251 58.000 -0.822 0.000 1.201 41 F CB -0.632 37.416 39.000 -1.588 0.000 0.978 41 F HN -0.040 nan 8.300 nan 0.000 0.472 42 Y N 0.332 120.450 120.300 -0.304 0.000 2.293 42 Y HA -0.202 4.355 4.550 0.012 0.000 0.291 42 Y C 2.907 178.608 175.900 -0.332 0.000 1.137 42 Y CA 1.109 59.008 58.100 -0.335 0.000 1.202 42 Y CB -0.800 37.578 38.460 -0.137 0.000 0.990 42 Y HN 0.212 nan 8.280 nan 0.000 0.537 43 S N -1.401 114.225 115.700 -0.123 0.000 2.383 43 S HA -0.150 4.326 4.470 0.009 0.000 0.227 43 S C 1.828 176.308 174.600 -0.200 0.000 1.026 43 S CA 1.531 59.660 58.200 -0.118 0.000 0.981 43 S CB -0.821 62.335 63.200 -0.073 0.000 0.818 43 S HN 0.340 nan 8.310 nan 0.000 0.472 44 T N 2.047 116.414 114.554 -0.313 0.000 2.735 44 T HA 0.113 4.469 4.350 0.009 0.000 0.256 44 T C 1.958 176.418 174.700 -0.400 0.000 1.042 44 T CA 1.302 63.205 62.100 -0.328 0.000 1.147 44 T CB -0.457 68.201 68.868 -0.351 0.000 0.865 44 T HN 0.262 nan 8.240 nan 0.000 0.421 45 V N 1.488 120.985 119.914 -0.696 0.000 2.488 45 V HA 0.010 4.135 4.120 0.009 0.000 0.246 45 V C 2.221 178.066 176.094 -0.415 0.000 1.046 45 V CA 1.272 63.163 62.300 -0.681 0.000 1.053 45 V CB -0.334 30.665 31.823 -1.374 0.000 0.679 45 V HN 0.381 nan 8.190 nan 0.000 0.458 46 E N -0.069 119.905 120.200 -0.377 0.000 2.474 46 E HA 0.188 4.543 4.350 0.009 0.000 0.195 46 E C 1.639 178.148 176.600 -0.151 0.000 1.039 46 E CA 0.673 56.955 56.400 -0.198 0.000 0.881 46 E CB 0.388 30.004 29.700 -0.140 0.000 0.970 46 E HN 0.590 nan 8.360 nan 0.000 0.486 47 G N 2.036 110.737 108.800 -0.166 0.000 2.249 47 G HA2 -0.294 3.672 3.960 0.009 0.000 0.273 47 G HA3 -0.294 3.672 3.960 0.009 0.000 0.273 47 G C 0.229 175.076 174.900 -0.087 0.000 1.036 47 G CA 0.387 45.417 45.100 -0.117 0.000 0.824 47 G HN 0.196 nan 8.290 nan 0.000 0.504 48 L N -0.726 120.447 121.223 -0.084 0.000 2.399 48 L HA 0.504 4.849 4.340 0.009 0.000 0.266 48 L C 1.435 178.286 176.870 -0.032 0.000 1.114 48 L CA -1.089 53.721 54.840 -0.050 0.000 0.804 48 L CB 0.731 42.769 42.059 -0.036 0.000 1.146 48 L HN 0.151 nan 8.230 nan 0.000 0.451 49 R N 2.072 122.561 120.500 -0.018 0.000 2.643 49 R HA 0.051 4.397 4.340 0.009 0.000 0.270 49 R C -1.572 174.733 176.300 0.009 0.000 1.061 49 R CA -1.246 54.848 56.100 -0.010 0.000 1.107 49 R CB 0.086 30.381 30.300 -0.008 0.000 0.999 49 R HN 0.357 nan 8.270 nan 0.000 0.460 50 P HA -0.246 nan 4.420 nan 0.000 0.216 50 P C 1.132 178.465 177.300 0.055 0.000 1.157 50 P CA 1.128 64.245 63.100 0.027 0.000 0.880 50 P CB 0.053 31.762 31.700 0.016 0.000 0.791 51 I N -0.310 120.289 120.570 0.048 0.000 2.286 51 I HA -0.219 3.956 4.170 0.009 0.000 0.248 51 I C 1.384 177.567 176.117 0.110 0.000 1.115 51 I CA 1.915 63.257 61.300 0.070 0.000 1.392 51 I CB -0.839 37.188 38.000 0.044 0.000 1.065 51 I HN -0.153 nan 8.210 nan 0.000 0.418 52 D N 0.677 121.127 120.400 0.083 0.000 2.178 52 D HA -0.061 4.585 4.640 0.009 0.000 0.202 52 D C 2.236 178.644 176.300 0.179 0.000 0.974 52 D CA 1.377 55.445 54.000 0.114 0.000 0.841 52 D CB -0.202 40.624 40.800 0.043 0.000 0.953 52 D HN 0.491 nan 8.370 nan 0.000 0.478 53 A N 0.785 123.687 122.820 0.137 0.000 1.930 53 A HA -0.115 4.211 4.320 0.009 0.000 0.217 53 A C 2.133 179.863 177.584 0.244 0.000 1.175 53 A CA 0.830 52.977 52.037 0.184 0.000 0.627 53 A CB -0.550 18.540 19.000 0.150 0.000 0.815 53 A HN 0.237 nan 8.150 nan 0.000 0.443 54 L N -1.708 119.630 121.223 0.192 0.000 2.056 54 L HA -0.087 4.259 4.340 0.009 0.000 0.207 54 L C 2.261 179.229 176.870 0.163 0.000 1.078 54 L CA 2.235 57.176 54.840 0.168 0.000 0.749 54 L CB -0.925 41.205 42.059 0.118 0.000 0.901 54 L HN 0.502 nan 8.230 nan 0.000 0.433 55 Y N -0.815 119.535 120.300 0.083 0.000 2.145 55 Y HA -0.324 4.231 4.550 0.008 0.000 0.286 55 Y C 2.367 178.299 175.900 0.053 0.000 1.145 55 Y CA 2.182 60.316 58.100 0.056 0.000 1.148 55 Y CB -0.568 37.922 38.460 0.050 0.000 0.981 55 Y HN 0.298 nan 8.280 nan 0.000 0.507 56 F N 0.272 120.258 119.950 0.060 0.000 2.134 56 F HA -0.231 4.298 4.527 0.004 0.000 0.299 56 F C 2.442 178.157 175.800 -0.142 0.000 1.097 56 F CA 2.051 59.991 58.000 -0.099 0.000 1.264 56 F CB -0.679 38.178 39.000 -0.238 0.000 1.001 56 F HN -0.011 nan 8.300 nan 0.000 0.479 57 S N -0.098 115.678 115.700 0.127 0.000 2.370 57 S HA -0.187 4.288 4.470 0.009 0.000 0.226 57 S C 2.163 176.776 174.600 0.022 0.000 1.033 57 S CA 1.440 59.791 58.200 0.252 0.000 1.011 57 S CB -0.698 62.758 63.200 0.427 0.000 0.852 57 S HN 0.264 nan 8.310 nan 0.000 0.457 58 V N 2.062 121.916 119.914 -0.101 0.000 2.270 58 V HA -0.142 3.984 4.120 0.009 0.000 0.245 58 V C 2.507 178.421 176.094 -0.299 0.000 1.043 58 V CA 1.803 63.986 62.300 -0.195 0.000 1.014 58 V CB -0.919 30.777 31.823 -0.211 0.000 0.645 58 V HN 0.583 nan 8.190 nan 0.000 0.447 59 V N -2.599 117.038 119.914 -0.463 0.000 2.970 59 V HA -0.141 3.985 4.120 0.009 0.000 0.260 59 V C 2.053 177.935 176.094 -0.354 0.000 1.100 59 V CA 2.205 64.249 62.300 -0.425 0.000 1.122 59 V CB -1.055 30.450 31.823 -0.531 0.000 0.721 59 V HN 0.532 nan 8.190 nan 0.000 0.483 60 T N 1.294 115.585 114.554 -0.437 0.000 2.770 60 T HA 0.131 4.487 4.350 0.009 0.000 0.258 60 T C 1.841 176.419 174.700 -0.204 0.000 1.039 60 T CA 1.819 63.686 62.100 -0.388 0.000 1.143 60 T CB -0.304 68.245 68.868 -0.530 0.000 0.866 60 T HN 0.422 nan 8.240 nan 0.000 0.428 61 L N 1.550 122.666 121.223 -0.179 0.000 2.275 61 L HA -0.037 4.309 4.340 0.009 0.000 0.215 61 L C 2.683 179.497 176.870 -0.092 0.000 1.119 61 L CA 1.297 56.036 54.840 -0.168 0.000 0.790 61 L CB -0.913 40.998 42.059 -0.247 0.000 0.919 61 L HN 0.446 nan 8.230 nan 0.000 0.443 62 T N -5.117 109.357 114.554 -0.133 0.000 3.129 62 T HA -0.015 4.341 4.350 0.009 0.000 0.251 62 T C 1.208 175.990 174.700 0.136 0.000 1.117 62 T CA 0.711 62.754 62.100 -0.096 0.000 1.034 62 T CB -0.154 68.591 68.868 -0.206 0.000 0.968 62 T HN 0.463 nan 8.240 nan 0.000 0.526 63 T N -1.484 113.086 114.554 0.027 0.000 6.386 63 T HA -0.269 4.087 4.350 0.009 0.000 0.278 63 T C 1.126 175.807 174.700 -0.033 0.000 2.163 63 T CA 0.769 62.865 62.100 -0.008 0.000 3.541 63 T CB -2.712 66.166 68.868 0.017 0.000 1.383 63 T HN 0.360 nan 8.240 nan 0.000 1.186 64 V N 1.623 121.504 119.914 -0.054 0.000 2.295 64 V HA 0.180 4.306 4.120 0.009 0.000 0.246 64 V C 2.720 178.774 176.094 -0.067 0.000 1.049 64 V CA 2.094 64.361 62.300 -0.054 0.000 1.024 64 V CB -1.505 30.271 31.823 -0.079 0.000 0.648 64 V HN 1.877 nan 8.190 nan 0.000 0.447 65 G N 2.164 110.889 108.800 -0.126 0.000 2.395 65 G HA2 -0.339 3.627 3.960 0.009 0.000 0.300 65 G HA3 -0.339 3.627 3.960 0.009 0.000 0.300 65 G C 0.211 175.087 174.900 -0.039 0.000 0.998 65 G CA 0.703 45.730 45.100 -0.122 0.000 1.046 65 G HN 0.911 nan 8.290 nan 0.000 0.513 66 N N -0.297 118.403 118.700 0.000 0.000 2.758 66 N HA 0.298 5.044 4.740 0.009 0.000 0.293 66 N C 0.380 175.965 175.510 0.125 0.000 1.273 66 N CA 0.054 53.144 53.050 0.067 0.000 1.022 66 N CB 0.398 38.938 38.487 0.088 0.000 1.334 66 N HN 0.464 nan 8.380 nan 0.000 0.519 67 T N -3.032 111.595 114.554 0.121 0.000 2.865 67 T HA 0.523 4.879 4.350 0.009 0.000 0.294 67 T C -2.923 171.876 174.700 0.165 0.000 1.119 67 T CA -1.437 60.771 62.100 0.180 0.000 1.007 67 T CB 1.304 70.362 68.868 0.316 0.000 1.225 67 T HN -0.134 nan 8.240 nan 0.000 0.515 68 P HA 0.444 nan 4.420 nan 0.000 0.274 68 P C -2.387 175.024 177.300 0.185 0.000 1.246 68 P CA -1.216 61.958 63.100 0.123 0.000 0.795 68 P CB -0.124 31.621 31.700 0.076 0.000 1.006 69 P HA 0.317 nan 4.420 nan 0.000 0.278 69 P C -2.576 174.775 177.300 0.086 0.000 1.266 69 P CA -1.581 61.631 63.100 0.186 0.000 0.807 69 P CB -0.649 31.137 31.700 0.145 0.000 1.094 70 P HA 0.119 nan 4.420 nan 0.000 0.268 70 P C 0.689 178.013 177.300 0.039 0.000 1.208 70 P CA 0.173 63.268 63.100 -0.009 0.000 0.777 70 P CB 0.314 32.080 31.700 0.111 0.000 0.875 71 Q N -0.430 119.379 119.800 0.015 0.000 2.339 71 Q HA 0.043 4.388 4.340 0.009 0.000 0.205 71 Q C 0.667 176.698 176.000 0.051 0.000 0.925 71 Q CA 0.685 56.505 55.803 0.028 0.000 0.898 71 Q CB -0.069 28.672 28.738 0.004 0.000 1.013 71 Q HN 0.606 nan 8.270 nan 0.000 0.504 72 T N -1.542 113.052 114.554 0.067 0.000 2.928 72 T HA 0.155 4.511 4.350 0.009 0.000 0.284 72 T C 0.332 175.128 174.700 0.161 0.000 1.008 72 T CA -0.740 61.421 62.100 0.102 0.000 1.057 72 T CB 1.450 70.378 68.868 0.101 0.000 1.018 72 T HN -0.179 nan 8.240 nan 0.000 0.493 73 D N 0.199 120.698 120.400 0.165 0.000 2.144 73 D HA -0.036 4.609 4.640 0.009 0.000 0.200 73 D C 1.421 177.901 176.300 0.299 0.000 0.978 73 D CA 0.875 54.986 54.000 0.185 0.000 0.833 73 D CB -0.296 40.582 40.800 0.129 0.000 0.961 73 D HN 0.678 nan 8.370 nan 0.000 0.470 74 F N 1.158 121.186 119.950 0.130 0.000 2.134 74 F HA -0.165 4.367 4.527 0.009 0.000 0.299 74 F C 2.246 178.251 175.800 0.342 0.000 1.097 74 F CA 1.089 59.207 58.000 0.197 0.000 1.264 74 F CB 0.106 39.195 39.000 0.148 0.000 1.001 74 F HN 0.009 nan 8.300 nan 0.000 0.479 75 G N 0.327 109.374 108.800 0.412 0.000 2.418 75 G HA2 -0.265 3.700 3.960 0.009 0.000 0.217 75 G HA3 -0.265 3.700 3.960 0.009 0.000 0.217 75 G C 1.554 176.692 174.900 0.396 0.000 1.158 75 G CA 0.730 46.079 45.100 0.415 0.000 0.771 75 G HN 0.291 nan 8.290 nan 0.000 0.545 76 K N -0.101 120.483 120.400 0.306 0.000 2.057 76 K HA 0.102 4.427 4.320 0.009 0.000 0.206 76 K C 2.417 179.165 176.600 0.248 0.000 1.050 76 K CA 0.839 57.281 56.287 0.257 0.000 0.935 76 K CB -0.209 32.407 32.500 0.194 0.000 0.715 76 K HN 0.310 nan 8.250 nan 0.000 0.439 77 I N 0.274 121.004 120.570 0.266 0.000 2.179 77 I HA -0.269 3.906 4.170 0.009 0.000 0.242 77 I C 2.242 178.476 176.117 0.195 0.000 1.088 77 I CA 1.195 62.631 61.300 0.227 0.000 1.357 77 I CB -0.254 37.895 38.000 0.249 0.000 1.051 77 I HN 0.081 nan 8.210 nan 0.000 0.409 78 F N 1.756 121.725 119.950 0.032 0.000 2.126 78 F HA -0.262 4.270 4.527 0.007 0.000 0.299 78 F C 2.549 178.289 175.800 -0.100 0.000 1.096 78 F CA 2.086 59.936 58.000 -0.250 0.000 1.255 78 F CB -0.518 37.826 39.000 -1.093 0.000 0.997 78 F HN -0.064 nan 8.300 nan 0.000 0.479 79 T N 1.563 116.214 114.554 0.162 0.000 2.720 79 T HA -0.205 4.151 4.350 0.009 0.000 0.268 79 T C 2.078 176.858 174.700 0.133 0.000 1.037 79 T CA 1.961 64.218 62.100 0.262 0.000 1.144 79 T CB -0.491 68.647 68.868 0.450 0.000 0.864 79 T HN 0.299 nan 8.240 nan 0.000 0.444 80 I N 0.637 121.283 120.570 0.127 0.000 2.163 80 I HA -0.164 4.012 4.170 0.009 0.000 0.243 80 I C 2.247 178.471 176.117 0.178 0.000 1.085 80 I CA 1.351 62.745 61.300 0.157 0.000 1.347 80 I CB -0.371 37.738 38.000 0.183 0.000 1.044 80 I HN 0.208 nan 8.210 nan 0.000 0.408 81 L N -0.898 120.357 121.223 0.054 0.000 2.093 81 L HA -0.236 4.110 4.340 0.009 0.000 0.208 81 L C 2.624 179.462 176.870 -0.054 0.000 1.085 81 L CA 1.406 56.255 54.840 0.016 0.000 0.755 81 L CB -0.764 41.246 42.059 -0.081 0.000 0.904 81 L HN 0.244 nan 8.230 nan 0.000 0.435 82 Y N 0.780 120.822 120.300 -0.429 0.000 2.165 82 Y HA -0.287 4.268 4.550 0.008 0.000 0.286 82 Y C 2.493 178.283 175.900 -0.182 0.000 1.155 82 Y CA 1.501 59.334 58.100 -0.445 0.000 1.164 82 Y CB 0.058 38.130 38.460 -0.647 0.000 0.978 82 Y HN 0.016 nan 8.280 nan 0.000 0.513 83 I N -1.004 119.513 120.570 -0.088 0.000 2.142 83 I HA -0.344 3.832 4.170 0.009 0.000 0.240 83 I C 1.926 177.902 176.117 -0.235 0.000 1.078 83 I CA 1.431 62.607 61.300 -0.206 0.000 1.343 83 I CB -0.539 37.323 38.000 -0.231 0.000 1.046 83 I HN 0.138 nan 8.210 nan 0.000 0.405 84 F N 0.672 120.570 119.950 -0.088 0.000 2.161 84 F HA -0.206 4.327 4.527 0.010 0.000 0.300 84 F C 2.302 178.048 175.800 -0.089 0.000 1.089 84 F CA 1.560 59.515 58.000 -0.074 0.000 1.282 84 F CB -0.406 38.561 39.000 -0.056 0.000 1.010 84 F HN -0.007 nan 8.300 nan 0.000 0.485 85 I N -1.551 119.050 120.570 0.051 0.000 2.852 85 I HA -0.018 4.158 4.170 0.009 0.000 0.264 85 I C 2.458 178.515 176.117 -0.101 0.000 1.179 85 I CA 1.060 62.350 61.300 -0.017 0.000 1.480 85 I CB -0.670 37.313 38.000 -0.028 0.000 1.111 85 I HN 0.135 nan 8.210 nan 0.000 0.441 86 G N 0.652 109.320 108.800 -0.220 0.000 2.719 86 G HA2 -0.044 3.922 3.960 0.009 0.000 0.211 86 G HA3 -0.044 3.922 3.960 0.009 0.000 0.211 86 G C 1.617 176.404 174.900 -0.187 0.000 1.140 86 G CA -0.147 44.779 45.100 -0.290 0.000 0.790 86 G HN 0.175 nan 8.290 nan 0.000 0.529 87 I N 2.300 122.790 120.570 -0.134 0.000 2.163 87 I HA -0.093 4.083 4.170 0.009 0.000 0.243 87 I C 2.546 178.732 176.117 0.115 0.000 1.085 87 I CA 1.925 63.230 61.300 0.008 0.000 1.347 87 I CB -1.047 36.935 38.000 -0.030 0.000 1.044 87 I HN 0.166 nan 8.210 nan 0.000 0.408 88 G N 1.285 110.111 108.800 0.042 0.000 2.446 88 G HA2 -0.315 3.651 3.960 0.009 0.000 0.217 88 G HA3 -0.315 3.651 3.960 0.009 0.000 0.217 88 G C 1.654 176.601 174.900 0.078 0.000 1.168 88 G CA 1.091 46.229 45.100 0.063 0.000 0.771 88 G HN 0.465 nan 8.290 nan 0.000 0.551 89 L N 0.789 122.026 121.223 0.023 0.000 2.017 89 L HA 0.005 4.350 4.340 0.009 0.000 0.208 89 L C 2.917 179.799 176.870 0.020 0.000 1.073 89 L CA 1.539 56.385 54.840 0.010 0.000 0.745 89 L CB -0.687 41.344 42.059 -0.047 0.000 0.894 89 L HN 0.079 nan 8.230 nan 0.000 0.432 90 V N -0.458 119.433 119.914 -0.039 0.000 2.287 90 V HA -0.310 3.815 4.120 0.009 0.000 0.248 90 V C 2.348 178.374 176.094 -0.113 0.000 1.053 90 V CA 2.240 64.474 62.300 -0.110 0.000 1.027 90 V CB -0.809 30.867 31.823 -0.245 0.000 0.646 90 V HN 0.390 nan 8.190 nan 0.000 0.447 91 F N 0.977 120.940 119.950 0.022 0.000 2.407 91 F HA 0.086 4.618 4.527 0.008 0.000 0.299 91 F C 2.254 178.094 175.800 0.068 0.000 1.097 91 F CA 1.110 59.127 58.000 0.029 0.000 1.422 91 F CB -0.856 38.131 39.000 -0.021 0.000 1.067 91 F HN 0.185 nan 8.300 nan 0.000 0.539 92 G N -0.661 108.264 108.800 0.209 0.000 2.394 92 G HA2 -0.291 3.674 3.960 0.009 0.000 0.215 92 G HA3 -0.291 3.674 3.960 0.009 0.000 0.215 92 G C 1.636 176.645 174.900 0.181 0.000 1.165 92 G CA 0.499 45.710 45.100 0.186 0.000 0.784 92 G HN 0.406 nan 8.290 nan 0.000 0.535 93 F N 1.186 121.135 119.950 -0.002 0.000 2.186 93 F HA 0.056 4.588 4.527 0.009 0.000 0.299 93 F C 2.372 178.166 175.800 -0.011 0.000 1.090 93 F CA 1.080 59.044 58.000 -0.060 0.000 1.307 93 F CB -0.006 38.906 39.000 -0.146 0.000 1.019 93 F HN 0.077 nan 8.300 nan 0.000 0.489 94 I N -0.265 120.227 120.570 -0.130 0.000 2.315 94 I HA -0.289 3.887 4.170 0.009 0.000 0.248 94 I C 1.735 177.814 176.117 -0.063 0.000 1.117 94 I CA 1.382 62.568 61.300 -0.190 0.000 1.404 94 I CB -0.682 37.253 38.000 -0.110 0.000 1.071 94 I HN 0.155 nan 8.210 nan 0.000 0.419 95 H N 1.362 120.410 119.070 -0.038 0.000 2.574 95 H HA 0.013 4.575 4.556 0.009 0.000 0.277 95 H C 1.339 176.660 175.328 -0.012 0.000 1.058 95 H CA 0.794 56.845 56.048 0.005 0.000 1.171 95 H CB 0.101 29.895 29.762 0.053 0.000 1.304 95 H HN 0.070 nan 8.280 nan 0.000 0.620 96 K N -1.130 119.196 120.400 -0.122 0.000 2.603 96 K HA 0.032 4.358 4.320 0.009 0.000 0.205 96 K C 1.529 178.124 176.600 -0.008 0.000 1.500 96 K CA 0.146 56.392 56.287 -0.068 0.000 1.059 96 K CB -0.306 32.230 32.500 0.061 0.000 1.416 96 K HN 0.209 nan 8.250 nan 0.000 0.562 97 L N 1.507 122.642 121.223 -0.146 0.000 2.265 97 L HA 0.032 4.377 4.340 0.009 0.000 0.215 97 L C 1.518 178.346 176.870 -0.071 0.000 1.117 97 L CA 1.815 56.627 54.840 -0.046 0.000 0.782 97 L CB -0.202 41.617 42.059 -0.399 0.000 0.914 97 L HN 0.156 nan 8.230 nan 0.000 0.441 98 A N -2.818 119.944 122.820 -0.097 0.000 2.358 98 A HA 0.302 4.627 4.320 0.009 0.000 0.223 98 A C 1.748 179.275 177.584 -0.095 0.000 1.218 98 A CA 0.571 52.562 52.037 -0.077 0.000 0.942 98 A CB 0.082 19.054 19.000 -0.047 0.000 1.005 98 A HN 0.157 nan 8.150 nan 0.000 0.514 99 V N 0.265 120.095 119.914 -0.140 0.000 2.795 99 V HA 0.006 4.132 4.120 0.009 0.000 0.243 99 V C 1.113 177.126 176.094 -0.135 0.000 1.069 99 V CA 1.649 63.844 62.300 -0.175 0.000 1.089 99 V CB -0.363 31.245 31.823 -0.360 0.000 0.756 99 V HN 0.529 nan 8.190 nan 0.000 0.471 100 N N -1.212 117.415 118.700 -0.121 0.000 2.200 100 N HA 0.260 5.005 4.740 0.009 0.000 0.224 100 N C 0.480 175.886 175.510 -0.175 0.000 1.179 100 N CA 0.226 53.209 53.050 -0.112 0.000 0.877 100 N CB 1.636 40.085 38.487 -0.063 0.000 1.072 100 N HN 0.251 nan 8.380 nan 0.000 0.519 101 V N -0.933 118.867 119.914 -0.190 0.000 3.261 101 V HA 0.084 4.209 4.120 0.009 0.000 0.212 101 V C 1.464 177.464 176.094 -0.156 0.000 1.381 101 V CA 0.269 62.419 62.300 -0.249 0.000 1.322 101 V CB 0.211 31.787 31.823 -0.413 0.000 1.188 101 V HN -0.010 nan 8.190 nan 0.000 0.520 102 Q N 0.701 120.432 119.800 -0.115 0.000 2.269 102 Q HA 0.093 4.439 4.340 0.009 0.000 0.201 102 Q C 1.926 177.888 176.000 -0.064 0.000 0.946 102 Q CA 1.427 57.184 55.803 -0.076 0.000 0.877 102 Q CB -0.071 28.634 28.738 -0.054 0.000 0.963 102 Q HN 0.635 nan 8.270 nan 0.000 0.472 103 L N 0.158 121.339 121.223 -0.071 0.000 1.976 103 L HA -0.050 4.295 4.340 0.009 0.000 0.209 103 L C -0.931 175.907 176.870 -0.053 0.000 1.071 103 L CA 1.312 56.118 54.840 -0.057 0.000 0.746 103 L CB -0.978 41.044 42.059 -0.063 0.000 0.890 103 L HN 0.177 nan 8.230 nan 0.000 0.432 104 P HA -0.203 nan 4.420 nan 0.000 0.214 104 P C 1.928 179.198 177.300 -0.050 0.000 1.163 104 P CA 1.932 64.998 63.100 -0.056 0.000 0.883 104 P CB -0.072 31.587 31.700 -0.069 0.000 0.788 105 S N -0.595 115.070 115.700 -0.058 0.000 2.389 105 S HA -0.225 4.250 4.470 0.009 0.000 0.231 105 S C 1.803 176.382 174.600 -0.036 0.000 1.052 105 S CA 1.957 60.128 58.200 -0.048 0.000 1.053 105 S CB -1.110 62.059 63.200 -0.052 0.000 0.886 105 S HN 0.177 nan 8.310 nan 0.000 0.456 106 I N -1.672 118.878 120.570 -0.034 0.000 2.494 106 I HA 0.138 4.313 4.170 0.009 0.000 0.250 106 I C 2.261 178.364 176.117 -0.023 0.000 1.112 106 I CA 0.649 61.934 61.300 -0.025 0.000 1.438 106 I CB -0.547 37.439 38.000 -0.022 0.000 1.111 106 I HN 0.285 nan 8.210 nan 0.000 0.431 107 L N 1.696 122.903 121.223 -0.027 0.000 1.961 107 L HA -0.103 4.242 4.340 0.009 0.000 0.210 107 L C 2.596 179.453 176.870 -0.022 0.000 1.072 107 L CA 2.192 57.018 54.840 -0.023 0.000 0.749 107 L CB -0.817 41.226 42.059 -0.026 0.000 0.889 107 L HN 0.230 nan 8.230 nan 0.000 0.432 108 S N -0.156 115.529 115.700 -0.026 0.000 2.419 108 S HA -0.209 4.266 4.470 0.009 0.000 0.235 108 S C 1.760 176.348 174.600 -0.021 0.000 1.019 108 S CA 1.459 59.645 58.200 -0.024 0.000 0.982 108 S CB -0.737 62.446 63.200 -0.028 0.000 0.789 108 S HN 0.627 nan 8.310 nan 0.000 0.490 109 N N 0.974 119.661 118.700 -0.021 0.000 2.457 109 N HA 0.012 4.758 4.740 0.009 0.000 0.180 109 N C 1.104 176.605 175.510 -0.015 0.000 1.050 109 N CA 0.265 53.304 53.050 -0.018 0.000 0.906 109 N CB -0.233 38.242 38.487 -0.018 0.000 0.968 109 N HN 0.214 nan 8.380 nan 0.000 0.445 110 L N 0.591 121.806 121.223 -0.014 0.000 2.660 110 L HA 0.281 4.626 4.340 0.009 0.000 0.238 110 L C -0.739 176.125 176.870 -0.011 0.000 1.161 110 L CA 0.165 54.998 54.840 -0.012 0.000 0.937 110 L CB -0.159 41.893 42.059 -0.011 0.000 1.122 110 L HN -0.123 nan 8.230 nan 0.000 0.435 111 V N 1.070 120.977 119.914 -0.012 0.000 2.311 111 V HA 0.334 4.460 4.120 0.009 0.000 0.275 111 V C -1.288 174.801 176.094 -0.010 0.000 1.022 111 V CA -1.464 60.830 62.300 -0.011 0.000 0.830 111 V CB 0.288 32.104 31.823 -0.012 0.000 1.012 111 V HN 0.294 nan 8.190 nan 0.000 0.452 112 P HA 0.000 nan 4.420 nan 0.000 0.216 112 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 112 P CB 0.000 31.696 31.700 -0.006 0.000 0.726