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 2vko_1_D DATA FIRST_RESID 27 DATA SEQUENCE MNLAVKLTRM EKTLKAYELY IFSDYENFEN YVKKEGLKIE GMELLKEKKA DATA SEQUENCE RSLIAEGKDL FETANYGEAL VFFEKALNLS DNEEIKKIAS FYLEECRKKL DATA SEQUENCE AGD 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 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.299 176.300 -0.002 0.000 1.140 27 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 27 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 28 N N 0.641 119.340 118.700 -0.002 0.000 2.453 28 N HA -0.001 4.738 4.740 -0.002 0.000 0.183 28 N C 1.209 176.717 175.510 -0.002 0.000 1.041 28 N CA 1.117 54.166 53.050 -0.002 0.000 0.900 28 N CB 0.280 38.766 38.487 -0.002 0.000 0.961 28 N HN 0.542 nan 8.380 nan 0.000 0.443 29 L N 0.598 121.820 121.223 -0.001 0.000 2.093 29 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 29 L C 2.389 179.258 176.870 -0.002 0.000 1.085 29 L CA 1.428 56.267 54.840 -0.001 0.000 0.755 29 L CB -0.497 41.562 42.059 -0.000 0.000 0.904 29 L HN 0.081 nan 8.230 nan 0.000 0.435 30 A N -0.997 121.822 122.820 -0.002 0.000 1.873 30 A HA -0.124 4.195 4.320 -0.002 0.000 0.215 30 A C 2.348 179.930 177.584 -0.003 0.000 1.186 30 A CA 1.712 53.748 52.037 -0.002 0.000 0.616 30 A CB -0.894 18.105 19.000 -0.002 0.000 0.823 30 A HN 0.164 nan 8.150 nan 0.000 0.442 31 V N 0.285 120.197 119.914 -0.004 0.000 2.295 31 V HA -0.293 3.826 4.120 -0.002 0.000 0.246 31 V C 2.470 178.560 176.094 -0.007 0.000 1.049 31 V CA 2.427 64.724 62.300 -0.006 0.000 1.024 31 V CB -0.687 31.132 31.823 -0.007 0.000 0.648 31 V HN 0.542 nan 8.190 nan 0.000 0.447 32 K N -0.451 119.946 120.400 -0.006 0.000 2.097 32 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 32 K C 2.149 178.745 176.600 -0.007 0.000 1.049 32 K CA 1.123 57.407 56.287 -0.006 0.000 0.933 32 K CB -0.310 32.187 32.500 -0.004 0.000 0.717 32 K HN 0.280 nan 8.250 nan 0.000 0.442 33 L N 1.369 122.589 121.223 -0.004 0.000 2.046 33 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 33 L C 1.777 178.645 176.870 -0.004 0.000 1.077 33 L CA 1.990 56.828 54.840 -0.004 0.000 0.747 33 L CB -0.956 41.102 42.059 -0.001 0.000 0.896 33 L HN 0.229 nan 8.230 nan 0.000 0.432 34 T N -0.137 114.415 114.554 -0.003 0.000 2.708 34 T HA -0.183 4.166 4.350 -0.002 0.000 0.266 34 T C 1.939 176.637 174.700 -0.003 0.000 1.037 34 T CA 1.320 63.420 62.100 0.000 0.000 1.146 34 T CB -0.127 68.741 68.868 -0.001 0.000 0.865 34 T HN 0.339 nan 8.240 nan 0.000 0.435 35 R N 0.511 121.005 120.500 -0.011 0.000 2.115 35 R HA -0.107 4.232 4.340 -0.002 0.000 0.239 35 R C 2.633 178.916 176.300 -0.027 0.000 1.133 35 R CA 1.686 57.774 56.100 -0.020 0.000 0.935 35 R CB -0.382 29.906 30.300 -0.021 0.000 0.853 35 R HN 0.308 nan 8.270 nan 0.000 0.433 36 M N 0.181 119.764 119.600 -0.029 0.000 2.106 36 M HA -0.211 4.268 4.480 -0.002 0.000 0.259 36 M C 2.162 178.438 176.300 -0.040 0.000 1.068 36 M CA 1.656 56.930 55.300 -0.043 0.000 1.100 36 M CB -0.911 31.674 32.600 -0.026 0.000 1.351 36 M HN 0.245 nan 8.290 nan 0.000 0.404 37 E N 0.609 120.802 120.200 -0.011 0.000 2.077 37 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 37 E C 1.937 178.557 176.600 0.033 0.000 0.989 37 E CA 1.388 57.792 56.400 0.006 0.000 0.800 37 E CB 0.137 29.847 29.700 0.016 0.000 0.746 37 E HN 0.463 nan 8.360 nan 0.000 0.452 38 K N -0.497 119.937 120.400 0.057 0.000 2.097 38 K HA -0.058 4.261 4.320 -0.002 0.000 0.205 38 K C 2.174 178.859 176.600 0.142 0.000 1.050 38 K CA 1.607 57.986 56.287 0.153 0.000 0.938 38 K CB 0.001 32.553 32.500 0.087 0.000 0.718 38 K HN 0.092 nan 8.250 nan 0.000 0.442 39 T N 1.714 116.255 114.554 -0.022 0.000 2.777 39 T HA -0.051 4.298 4.350 -0.002 0.000 0.266 39 T C 1.782 176.286 174.700 -0.327 0.000 1.040 39 T CA 0.757 62.741 62.100 -0.193 0.000 1.141 39 T CB -0.113 68.570 68.868 -0.309 0.000 0.868 39 T HN 0.097 nan 8.240 nan 0.000 0.444 40 L N 0.778 121.884 121.223 -0.195 0.000 2.012 40 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 40 L C 2.717 179.603 176.870 0.026 0.000 1.073 40 L CA 1.598 56.383 54.840 -0.091 0.000 0.748 40 L CB -0.373 41.671 42.059 -0.024 0.000 0.891 40 L HN 0.235 nan 8.230 nan 0.000 0.431 41 K N -0.182 120.228 120.400 0.017 0.000 2.057 41 K HA -0.213 4.106 4.320 -0.002 0.000 0.207 41 K C 2.064 178.652 176.600 -0.019 0.000 1.049 41 K CA 1.370 57.619 56.287 -0.063 0.000 0.931 41 K CB -0.111 32.251 32.500 -0.231 0.000 0.714 41 K HN 0.307 nan 8.250 nan 0.000 0.440 42 A N 0.617 123.550 122.820 0.189 0.000 1.883 42 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 42 A C 2.059 179.982 177.584 0.564 0.000 1.186 42 A CA 1.503 53.842 52.037 0.503 0.000 0.624 42 A CB -1.117 18.227 19.000 0.574 0.000 0.822 42 A HN 0.525 nan 8.150 nan 0.000 0.444 43 Y N -0.429 119.998 120.300 0.211 0.000 2.224 43 Y HA -0.221 4.328 4.550 -0.002 0.000 0.289 43 Y C 2.683 178.654 175.900 0.119 0.000 1.146 43 Y CA 1.157 59.322 58.100 0.109 0.000 1.182 43 Y CB -0.150 38.361 38.460 0.084 0.000 0.983 43 Y HN 0.447 nan 8.280 nan 0.000 0.524 44 E N 0.410 120.810 120.200 0.333 0.000 2.072 44 E HA -0.197 4.152 4.350 -0.002 0.000 0.191 44 E C 2.155 178.943 176.600 0.313 0.000 0.985 44 E CA 0.929 57.545 56.400 0.361 0.000 0.801 44 E CB -0.160 29.689 29.700 0.250 0.000 0.750 44 E HN 0.450 nan 8.360 nan 0.000 0.452 45 L N 0.005 121.354 121.223 0.211 0.000 2.017 45 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 45 L C 2.509 179.463 176.870 0.140 0.000 1.073 45 L CA 1.426 56.374 54.840 0.180 0.000 0.745 45 L CB -0.499 41.681 42.059 0.202 0.000 0.894 45 L HN 0.238 nan 8.230 nan 0.000 0.432 46 Y N 0.612 120.870 120.300 -0.071 0.000 2.165 46 Y HA -0.280 4.269 4.550 -0.002 0.000 0.286 46 Y C 2.389 178.127 175.900 -0.271 0.000 1.155 46 Y CA 1.752 59.603 58.100 -0.415 0.000 1.164 46 Y CB -0.029 37.839 38.460 -0.987 0.000 0.978 46 Y HN 0.026 nan 8.280 nan 0.000 0.513 47 I N -1.337 119.038 120.570 -0.325 0.000 2.286 47 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 47 I C 1.328 177.078 176.117 -0.611 0.000 1.104 47 I CA 1.387 62.322 61.300 -0.610 0.000 1.397 47 I CB -0.250 37.274 38.000 -0.794 0.000 1.072 47 I HN 0.136 nan 8.210 nan 0.000 0.417 48 F N -1.116 118.775 119.950 -0.098 0.000 2.717 48 F HA 0.208 4.734 4.527 -0.001 0.000 0.297 48 F C 1.508 177.260 175.800 -0.080 0.000 1.113 48 F CA -0.148 57.809 58.000 -0.072 0.000 1.319 48 F CB 0.294 39.271 39.000 -0.039 0.000 1.097 48 F HN -0.130 nan 8.300 nan 0.000 0.595 49 S N -1.168 114.572 115.700 0.067 0.000 2.721 49 S HA 0.316 4.785 4.470 -0.002 0.000 0.296 49 S C -0.748 173.838 174.600 -0.024 0.000 1.093 49 S CA -0.810 57.409 58.200 0.030 0.000 0.959 49 S CB 0.488 63.724 63.200 0.060 0.000 1.301 49 S HN -0.116 nan 8.310 nan 0.000 0.550 50 D N 0.603 121.007 120.400 0.007 0.000 2.312 50 D HA 0.203 4.842 4.640 -0.002 0.000 0.248 50 D C 0.329 176.696 176.300 0.112 0.000 1.086 50 D CA -0.132 53.884 54.000 0.026 0.000 0.948 50 D CB 0.474 41.292 40.800 0.031 0.000 1.162 50 D HN 0.591 nan 8.370 nan 0.000 0.446 51 Y N 1.511 121.846 120.300 0.057 0.000 2.151 51 Y HA -0.282 4.267 4.550 -0.001 0.000 0.284 51 Y C 2.125 178.173 175.900 0.247 0.000 1.166 51 Y CA 1.830 60.049 58.100 0.199 0.000 1.163 51 Y CB 0.333 38.892 38.460 0.164 0.000 0.974 51 Y HN 0.389 nan 8.280 nan 0.000 0.511 52 E N -0.287 120.022 120.200 0.182 0.000 2.204 52 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 52 E C 1.542 178.158 176.600 0.025 0.000 0.990 52 E CA 1.191 57.640 56.400 0.082 0.000 0.821 52 E CB -0.752 29.012 29.700 0.106 0.000 0.750 52 E HN 0.596 nan 8.360 nan 0.000 0.477 53 N N 0.979 119.715 118.700 0.060 0.000 2.084 53 N HA -0.132 4.607 4.740 -0.002 0.000 0.190 53 N C 1.798 177.368 175.510 0.100 0.000 1.030 53 N CA 1.124 54.215 53.050 0.069 0.000 0.849 53 N CB -0.621 37.907 38.487 0.069 0.000 1.012 53 N HN 0.244 nan 8.380 nan 0.000 0.423 54 F N 2.279 122.202 119.950 -0.043 0.000 2.069 54 F HA -0.196 4.330 4.527 -0.002 0.000 0.298 54 F C 2.548 178.304 175.800 -0.074 0.000 1.113 54 F CA 1.549 59.534 58.000 -0.026 0.000 1.214 54 F CB -0.171 38.805 39.000 -0.041 0.000 0.978 54 F HN 0.037 nan 8.300 nan 0.000 0.474 55 E N 0.336 120.184 120.200 -0.586 0.000 2.049 55 E HA -0.292 4.057 4.350 -0.002 0.000 0.198 55 E C 1.927 178.351 176.600 -0.294 0.000 1.007 55 E CA 1.711 57.782 56.400 -0.549 0.000 0.809 55 E CB -0.221 29.289 29.700 -0.317 0.000 0.749 55 E HN 0.483 nan 8.360 nan 0.000 0.450 56 N N -0.207 118.411 118.700 -0.137 0.000 2.120 56 N HA -0.196 4.543 4.740 -0.002 0.000 0.188 56 N C 1.634 177.116 175.510 -0.046 0.000 1.024 56 N CA 1.088 54.101 53.050 -0.062 0.000 0.852 56 N CB -0.630 37.856 38.487 -0.001 0.000 1.003 56 N HN 0.337 nan 8.380 nan 0.000 0.424 57 Y N 1.708 121.922 120.300 -0.144 0.000 2.114 57 Y HA -0.187 4.362 4.550 -0.002 0.000 0.284 57 Y C 2.320 178.128 175.900 -0.153 0.000 1.143 57 Y CA 1.244 59.278 58.100 -0.110 0.000 1.135 57 Y CB -0.252 38.179 38.460 -0.049 0.000 0.980 57 Y HN -0.211 nan 8.280 nan 0.000 0.499 58 V N 0.957 120.683 119.914 -0.313 0.000 2.287 58 V HA -0.365 3.754 4.120 -0.002 0.000 0.248 58 V C 2.224 178.138 176.094 -0.299 0.000 1.053 58 V CA 2.393 64.471 62.300 -0.371 0.000 1.027 58 V CB -0.652 30.877 31.823 -0.490 0.000 0.646 58 V HN 0.379 nan 8.190 nan 0.000 0.447 59 K N 0.173 120.425 120.400 -0.247 0.000 2.020 59 K HA -0.284 4.035 4.320 -0.002 0.000 0.212 59 K C 2.250 178.750 176.600 -0.166 0.000 1.050 59 K CA 2.061 58.246 56.287 -0.169 0.000 0.929 59 K CB -0.292 32.133 32.500 -0.125 0.000 0.714 59 K HN 0.265 nan 8.250 nan 0.000 0.443 60 K N 1.193 121.484 120.400 -0.182 0.000 2.211 60 K HA -0.112 4.207 4.320 -0.002 0.000 0.203 60 K C 1.467 177.939 176.600 -0.215 0.000 1.050 60 K CA 1.330 57.521 56.287 -0.160 0.000 0.945 60 K CB 0.256 32.687 32.500 -0.114 0.000 0.732 60 K HN 0.058 nan 8.250 nan 0.000 0.451 61 E N -0.658 119.336 120.200 -0.344 0.000 2.452 61 E HA 0.120 4.468 4.350 -0.002 0.000 0.197 61 E C 0.557 177.021 176.600 -0.225 0.000 1.022 61 E CA 0.709 56.902 56.400 -0.344 0.000 0.890 61 E CB 0.414 29.747 29.700 -0.612 0.000 0.918 61 E HN 0.426 nan 8.360 nan 0.000 0.496 62 G N 2.245 110.929 108.800 -0.195 0.000 2.295 62 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.287 62 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.287 62 G C 0.042 174.871 174.900 -0.118 0.000 1.055 62 G CA 0.218 45.239 45.100 -0.133 0.000 0.922 62 G HN 0.177 nan 8.290 nan 0.000 0.503 63 L N -0.298 120.840 121.223 -0.142 0.000 2.326 63 L HA 0.448 4.787 4.340 -0.002 0.000 0.278 63 L C 0.982 177.821 176.870 -0.051 0.000 1.092 63 L CA -0.720 54.064 54.840 -0.092 0.000 0.810 63 L CB 1.232 43.237 42.059 -0.090 0.000 1.153 63 L HN 0.419 nan 8.230 nan 0.000 0.439 64 K N 4.203 124.591 120.400 -0.020 0.000 2.244 64 K HA 0.404 4.723 4.320 -0.002 0.000 0.263 64 K C -0.752 175.875 176.600 0.046 0.000 1.103 64 K CA -0.398 55.892 56.287 0.006 0.000 0.966 64 K CB 0.395 32.896 32.500 0.002 0.000 1.429 64 K HN 0.283 nan 8.250 nan 0.000 0.434 65 I N 2.944 123.564 120.570 0.084 0.000 2.416 65 I HA 0.094 4.263 4.170 -0.002 0.000 0.288 65 I C 0.465 176.651 176.117 0.115 0.000 1.051 65 I CA -0.224 61.172 61.300 0.161 0.000 1.375 65 I CB 0.609 38.778 38.000 0.281 0.000 1.407 65 I HN 0.648 nan 8.210 nan 0.000 0.516 66 E N 4.373 124.640 120.200 0.112 0.000 2.344 66 E HA 0.266 4.614 4.350 -0.002 0.000 0.270 66 E C 1.100 177.722 176.600 0.038 0.000 1.021 66 E CA 0.318 56.758 56.400 0.067 0.000 0.887 66 E CB 1.026 30.763 29.700 0.062 0.000 0.997 66 E HN 0.898 nan 8.360 nan 0.000 0.429 67 G N 3.569 112.381 108.800 0.020 0.000 2.143 67 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.249 67 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.249 67 G C 1.034 175.935 174.900 0.002 0.000 0.981 67 G CA 0.348 45.444 45.100 -0.006 0.000 0.665 67 G HN 0.441 nan 8.290 nan 0.000 0.528 68 M N -0.163 119.464 119.600 0.045 0.000 2.144 68 M HA -0.097 4.382 4.480 -0.002 0.000 0.260 68 M C 2.226 178.590 176.300 0.107 0.000 1.067 68 M CA 2.417 57.775 55.300 0.098 0.000 1.095 68 M CB -0.672 31.994 32.600 0.110 0.000 1.365 68 M HN 0.441 nan 8.290 nan 0.000 0.406 69 E N -0.146 120.094 120.200 0.067 0.000 2.204 69 E HA -0.087 4.262 4.350 -0.002 0.000 0.194 69 E C 1.950 178.577 176.600 0.044 0.000 0.989 69 E CA 0.788 57.224 56.400 0.059 0.000 0.824 69 E CB -0.185 29.537 29.700 0.036 0.000 0.756 69 E HN 0.493 nan 8.360 nan 0.000 0.477 70 L N -0.112 121.126 121.223 0.025 0.000 2.313 70 L HA -0.039 4.300 4.340 -0.002 0.000 0.214 70 L C 1.948 178.829 176.870 0.018 0.000 1.119 70 L CA 0.361 55.206 54.840 0.008 0.000 0.809 70 L CB -0.217 41.834 42.059 -0.013 0.000 0.933 70 L HN 0.183 nan 8.230 nan 0.000 0.449 71 L N 0.055 121.306 121.223 0.046 0.000 2.093 71 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 71 L C 2.677 179.662 176.870 0.192 0.000 1.085 71 L CA 1.275 56.167 54.840 0.087 0.000 0.755 71 L CB -0.479 41.568 42.059 -0.021 0.000 0.904 71 L HN 0.277 nan 8.230 nan 0.000 0.435 72 K N 0.196 120.552 120.400 -0.073 0.000 2.026 72 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 72 K C 2.028 178.479 176.600 -0.248 0.000 1.048 72 K CA 1.354 57.298 56.287 -0.572 0.000 0.929 72 K CB 0.134 32.294 32.500 -0.568 0.000 0.713 72 K HN 0.173 nan 8.250 nan 0.000 0.439 73 E N 0.791 120.926 120.200 -0.107 0.000 2.152 73 E HA -0.119 4.230 4.350 -0.002 0.000 0.192 73 E C 1.856 178.445 176.600 -0.019 0.000 0.983 73 E CA 0.895 57.261 56.400 -0.057 0.000 0.818 73 E CB 0.065 29.745 29.700 -0.034 0.000 0.758 73 E HN 0.351 nan 8.360 nan 0.000 0.467 74 K N 0.797 121.208 120.400 0.019 0.000 2.063 74 K HA -0.123 4.196 4.320 -0.002 0.000 0.208 74 K C 2.167 178.789 176.600 0.037 0.000 1.048 74 K CA 0.827 57.144 56.287 0.049 0.000 0.928 74 K CB 0.015 32.579 32.500 0.108 0.000 0.713 74 K HN -0.111 nan 8.250 nan 0.000 0.442 75 K N 0.734 121.164 120.400 0.051 0.000 2.057 75 K HA -0.079 4.240 4.320 -0.002 0.000 0.207 75 K C 2.076 178.637 176.600 -0.064 0.000 1.049 75 K CA 1.377 57.630 56.287 -0.056 0.000 0.931 75 K CB -0.148 32.341 32.500 -0.018 0.000 0.714 75 K HN 0.137 nan 8.250 nan 0.000 0.440 76 A N 0.957 123.745 122.820 -0.052 0.000 1.929 76 A HA -0.112 4.206 4.320 -0.002 0.000 0.216 76 A C 2.156 179.737 177.584 -0.005 0.000 1.176 76 A CA 1.089 53.108 52.037 -0.029 0.000 0.628 76 A CB -0.308 18.674 19.000 -0.030 0.000 0.816 76 A HN 0.267 nan 8.150 nan 0.000 0.444 77 R N 0.233 120.728 120.500 -0.008 0.000 2.120 77 R HA -0.107 4.232 4.340 -0.002 0.000 0.234 77 R C 2.571 178.864 176.300 -0.012 0.000 1.123 77 R CA 1.587 57.686 56.100 -0.001 0.000 0.975 77 R CB -0.301 29.997 30.300 -0.002 0.000 0.866 77 R HN 0.706 nan 8.270 nan 0.000 0.446 78 S N 0.530 116.214 115.700 -0.026 0.000 2.406 78 S HA -0.038 4.431 4.470 -0.002 0.000 0.228 78 S C 1.994 176.588 174.600 -0.011 0.000 1.020 78 S CA 0.571 58.747 58.200 -0.040 0.000 0.965 78 S CB -0.207 62.948 63.200 -0.076 0.000 0.798 78 S HN 0.201 nan 8.310 nan 0.000 0.488 79 L N 0.774 122.002 121.223 0.008 0.000 2.017 79 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 79 L C 2.612 179.495 176.870 0.021 0.000 1.073 79 L CA 0.987 55.878 54.840 0.085 0.000 0.745 79 L CB -0.512 41.559 42.059 0.021 0.000 0.894 79 L HN 0.299 nan 8.230 nan 0.000 0.432 80 I N 0.185 120.761 120.570 0.009 0.000 2.163 80 I HA -0.295 3.874 4.170 -0.002 0.000 0.243 80 I C 2.827 178.893 176.117 -0.085 0.000 1.085 80 I CA 1.769 63.081 61.300 0.021 0.000 1.347 80 I CB -1.475 36.578 38.000 0.089 0.000 1.044 80 I HN 0.213 nan 8.210 nan 0.000 0.408 81 A N 0.438 123.214 122.820 -0.073 0.000 1.902 81 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 81 A C 2.241 179.718 177.584 -0.177 0.000 1.181 81 A CA 1.585 53.566 52.037 -0.094 0.000 0.623 81 A CB -0.570 18.392 19.000 -0.064 0.000 0.818 81 A HN 0.512 nan 8.150 nan 0.000 0.443 82 E N -0.780 119.287 120.200 -0.221 0.000 2.112 82 E HA -0.041 4.308 4.350 -0.002 0.000 0.190 82 E C 2.167 178.309 176.600 -0.764 0.000 0.979 82 E CA 0.523 56.678 56.400 -0.408 0.000 0.814 82 E CB -0.337 29.182 29.700 -0.301 0.000 0.762 82 E HN 0.597 nan 8.360 nan 0.000 0.460 83 G N 2.238 110.557 108.800 -0.802 0.000 2.446 83 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.217 83 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.217 83 G C 1.514 176.024 174.900 -0.651 0.000 1.168 83 G CA 0.804 45.203 45.100 -1.167 0.000 0.771 83 G HN 0.127 nan 8.290 nan 0.000 0.551 84 K N 0.204 120.411 120.400 -0.322 0.000 2.097 84 K HA -0.066 4.253 4.320 -0.002 0.000 0.206 84 K C 2.117 178.709 176.600 -0.013 0.000 1.049 84 K CA 1.254 57.495 56.287 -0.077 0.000 0.933 84 K CB -0.087 32.327 32.500 -0.144 0.000 0.717 84 K HN 0.163 nan 8.250 nan 0.000 0.442 85 D N 0.996 121.311 120.400 -0.142 0.000 2.144 85 D HA -0.112 4.527 4.640 -0.002 0.000 0.200 85 D C 1.908 178.123 176.300 -0.141 0.000 0.978 85 D CA 0.943 54.868 54.000 -0.124 0.000 0.833 85 D CB -0.100 40.600 40.800 -0.166 0.000 0.961 85 D HN 0.119 nan 8.370 nan 0.000 0.470 86 L N -0.433 120.648 121.223 -0.237 0.000 2.056 86 L HA -0.103 4.236 4.340 -0.002 0.000 0.207 86 L C 2.303 179.087 176.870 -0.144 0.000 1.078 86 L CA 0.549 55.250 54.840 -0.231 0.000 0.749 86 L CB -0.352 41.499 42.059 -0.347 0.000 0.901 86 L HN -0.057 nan 8.230 nan 0.000 0.433 87 F N 1.095 120.968 119.950 -0.129 0.000 2.091 87 F HA -0.261 4.265 4.527 -0.001 0.000 0.299 87 F C 2.556 178.302 175.800 -0.090 0.000 1.103 87 F CA 1.675 59.669 58.000 -0.011 0.000 1.228 87 F CB -0.003 39.172 39.000 0.292 0.000 0.984 87 F HN 0.046 nan 8.300 nan 0.000 0.477 88 E N -0.626 119.658 120.200 0.140 0.000 2.347 88 E HA -0.082 4.267 4.350 -0.002 0.000 0.196 88 E C 1.838 178.395 176.600 -0.070 0.000 1.008 88 E CA 1.339 57.783 56.400 0.074 0.000 0.852 88 E CB -0.680 29.091 29.700 0.118 0.000 0.783 88 E HN 0.503 nan 8.360 nan 0.000 0.505 89 T N -2.300 112.166 114.554 -0.146 0.000 3.206 89 T HA 0.530 4.879 4.350 -0.002 0.000 0.253 89 T C 0.929 175.462 174.700 -0.280 0.000 1.042 89 T CA 0.313 62.313 62.100 -0.166 0.000 0.931 89 T CB 0.253 69.042 68.868 -0.133 0.000 1.029 89 T HN 0.104 nan 8.240 nan 0.000 0.564 90 A N 1.472 123.989 122.820 -0.505 0.000 2.872 90 A HA -0.163 4.156 4.320 -0.002 0.000 0.273 90 A C 0.351 177.462 177.584 -0.789 0.000 1.442 90 A CA 0.406 51.931 52.037 -0.853 0.000 0.801 90 A CB -2.489 16.311 19.000 -0.333 0.000 1.031 90 A HN 0.583 nan 8.150 nan 0.000 0.582 91 N N -0.049 118.272 118.700 -0.632 0.000 3.234 91 N HA 0.427 5.166 4.740 -0.002 0.000 0.272 91 N C 0.625 175.981 175.510 -0.257 0.000 1.254 91 N CA -0.076 52.771 53.050 -0.338 0.000 1.087 91 N CB -0.005 38.372 38.487 -0.182 0.000 1.356 91 N HN 0.603 nan 8.380 nan 0.000 0.511 92 Y N 0.107 120.403 120.300 -0.006 0.000 2.242 92 Y HA -0.075 4.474 4.550 -0.002 0.000 0.291 92 Y C 2.415 178.390 175.900 0.126 0.000 1.137 92 Y CA 0.967 59.111 58.100 0.073 0.000 1.181 92 Y CB -0.024 38.438 38.460 0.003 0.000 0.989 92 Y HN 0.365 nan 8.280 nan 0.000 0.527 93 G N -0.042 108.886 108.800 0.213 0.000 2.418 93 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 93 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 93 G C 1.433 176.423 174.900 0.149 0.000 1.158 93 G CA 0.994 46.190 45.100 0.160 0.000 0.771 93 G HN 0.384 nan 8.290 nan 0.000 0.545 94 E N 0.453 120.720 120.200 0.112 0.000 2.047 94 E HA -0.026 4.323 4.350 -0.002 0.000 0.191 94 E C 2.963 179.675 176.600 0.187 0.000 0.987 94 E CA 0.712 57.186 56.400 0.125 0.000 0.799 94 E CB -0.176 29.558 29.700 0.055 0.000 0.752 94 E HN 0.389 nan 8.360 nan 0.000 0.449 95 A N 1.560 124.461 122.820 0.135 0.000 1.972 95 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 95 A C 2.207 179.956 177.584 0.274 0.000 1.169 95 A CA 1.130 53.227 52.037 0.100 0.000 0.635 95 A CB -0.592 18.573 19.000 0.275 0.000 0.810 95 A HN 0.276 nan 8.150 nan 0.000 0.446 96 L N 0.197 121.641 121.223 0.368 0.000 2.043 96 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 96 L C 2.196 179.229 176.870 0.271 0.000 1.075 96 L CA 2.399 57.461 54.840 0.369 0.000 0.752 96 L CB -0.832 41.386 42.059 0.265 0.000 0.891 96 L HN 0.132 nan 8.230 nan 0.000 0.432 97 V N -0.499 119.538 119.914 0.205 0.000 2.343 97 V HA -0.283 3.836 4.120 -0.002 0.000 0.247 97 V C 2.344 178.447 176.094 0.015 0.000 1.051 97 V CA 2.165 64.518 62.300 0.088 0.000 1.036 97 V CB -0.967 30.867 31.823 0.018 0.000 0.654 97 V HN 0.395 nan 8.190 nan 0.000 0.451 98 F N -0.451 119.427 119.950 -0.119 0.000 2.102 98 F HA -0.067 4.459 4.527 -0.002 0.000 0.298 98 F C 2.148 177.842 175.800 -0.177 0.000 1.105 98 F CA 1.701 59.563 58.000 -0.230 0.000 1.239 98 F CB -0.807 37.924 39.000 -0.449 0.000 0.991 98 F HN 0.060 nan 8.300 nan 0.000 0.474 99 F N -0.018 120.067 119.950 0.225 0.000 2.134 99 F HA -0.197 4.329 4.527 -0.001 0.000 0.299 99 F C 2.478 178.339 175.800 0.101 0.000 1.097 99 F CA 1.206 59.290 58.000 0.140 0.000 1.264 99 F CB -0.492 38.599 39.000 0.153 0.000 1.001 99 F HN -0.073 nan 8.300 nan 0.000 0.479 100 E N 1.019 121.378 120.200 0.264 0.000 2.051 100 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 100 E C 1.943 178.600 176.600 0.096 0.000 0.991 100 E CA 1.508 58.002 56.400 0.156 0.000 0.799 100 E CB -0.112 29.659 29.700 0.120 0.000 0.748 100 E HN 0.205 nan 8.360 nan 0.000 0.449 101 K N -0.273 120.158 120.400 0.052 0.000 2.057 101 K HA -0.096 4.223 4.320 -0.002 0.000 0.207 101 K C 2.143 178.763 176.600 0.033 0.000 1.049 101 K CA 1.153 57.446 56.287 0.009 0.000 0.931 101 K CB -0.221 32.235 32.500 -0.073 0.000 0.714 101 K HN 0.193 nan 8.250 nan 0.000 0.440 102 A N 1.594 124.453 122.820 0.065 0.000 1.902 102 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 102 A C 2.078 179.710 177.584 0.079 0.000 1.181 102 A CA 1.090 53.172 52.037 0.074 0.000 0.623 102 A CB -0.640 18.438 19.000 0.129 0.000 0.818 102 A HN 0.274 nan 8.150 nan 0.000 0.443 103 L N -0.355 120.933 121.223 0.108 0.000 2.079 103 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 103 L C 1.524 178.430 176.870 0.060 0.000 1.081 103 L CA 1.849 56.743 54.840 0.091 0.000 0.752 103 L CB -0.407 41.715 42.059 0.106 0.000 0.896 103 L HN 0.402 nan 8.230 nan 0.000 0.433 104 N N -0.720 118.012 118.700 0.054 0.000 2.424 104 N HA -0.065 4.674 4.740 -0.002 0.000 0.178 104 N C 1.495 177.024 175.510 0.032 0.000 1.060 104 N CA 0.470 53.545 53.050 0.042 0.000 0.901 104 N CB 0.294 38.807 38.487 0.043 0.000 0.979 104 N HN 0.246 nan 8.380 nan 0.000 0.451 105 L N -0.197 121.039 121.223 0.022 0.000 2.200 105 L HA 0.261 4.600 4.340 -0.002 0.000 0.200 105 L C 0.803 177.655 176.870 -0.029 0.000 1.072 105 L CA 0.702 55.540 54.840 -0.003 0.000 0.787 105 L CB -0.600 41.447 42.059 -0.019 0.000 0.957 105 L HN -0.139 nan 8.230 nan 0.000 0.459 106 S N -0.107 115.584 115.700 -0.016 0.000 2.564 106 S HA 0.005 4.474 4.470 -0.002 0.000 0.278 106 S C 0.704 175.299 174.600 -0.008 0.000 1.333 106 S CA -0.187 58.002 58.200 -0.020 0.000 1.048 106 S CB 0.173 63.374 63.200 0.002 0.000 0.900 106 S HN 0.444 nan 8.310 nan 0.000 0.505 107 D N 2.795 123.187 120.400 -0.014 0.000 2.350 107 D HA -0.012 4.627 4.640 -0.002 0.000 0.213 107 D C 0.162 176.463 176.300 0.002 0.000 1.031 107 D CA 0.244 54.242 54.000 -0.004 0.000 0.861 107 D CB -0.126 40.669 40.800 -0.007 0.000 0.926 107 D HN 0.602 nan 8.370 nan 0.000 0.520 108 N N 1.897 120.598 118.700 0.002 0.000 2.401 108 N HA -0.025 4.714 4.740 -0.002 0.000 0.255 108 N C 1.199 176.716 175.510 0.012 0.000 1.110 108 N CA -0.185 52.868 53.050 0.005 0.000 0.949 108 N CB 0.935 39.424 38.487 0.004 0.000 1.110 108 N HN -0.109 nan 8.380 nan 0.000 0.490 109 E N 2.048 122.254 120.200 0.010 0.000 2.160 109 E HA -0.259 4.090 4.350 -0.002 0.000 0.195 109 E C 1.002 177.611 176.600 0.014 0.000 0.991 109 E CA 1.103 57.511 56.400 0.012 0.000 0.810 109 E CB 0.157 29.862 29.700 0.008 0.000 0.742 109 E HN 0.723 nan 8.360 nan 0.000 0.466 110 E N 1.364 121.570 120.200 0.010 0.000 2.072 110 E HA -0.122 4.227 4.350 -0.002 0.000 0.190 110 E C 2.157 178.771 176.600 0.023 0.000 0.982 110 E CA 0.903 57.307 56.400 0.008 0.000 0.803 110 E CB -0.218 29.481 29.700 -0.000 0.000 0.755 110 E HN 0.399 nan 8.360 nan 0.000 0.453 111 I N -1.309 119.279 120.570 0.031 0.000 2.546 111 I HA -0.130 4.039 4.170 -0.002 0.000 0.255 111 I C 1.879 178.039 176.117 0.072 0.000 1.163 111 I CA 0.927 62.260 61.300 0.054 0.000 1.457 111 I CB -0.389 37.642 38.000 0.051 0.000 1.092 111 I HN -0.053 nan 8.210 nan 0.000 0.434 112 K N 1.586 122.019 120.400 0.054 0.000 2.057 112 K HA -0.126 4.193 4.320 -0.002 0.000 0.206 112 K C 2.122 178.760 176.600 0.063 0.000 1.050 112 K CA 1.323 57.646 56.287 0.059 0.000 0.935 112 K CB -0.121 32.404 32.500 0.042 0.000 0.715 112 K HN 0.103 nan 8.250 nan 0.000 0.439 113 K N 1.222 121.650 120.400 0.046 0.000 2.057 113 K HA -0.048 4.270 4.320 -0.002 0.000 0.207 113 K C 1.889 178.527 176.600 0.063 0.000 1.049 113 K CA 1.143 57.454 56.287 0.041 0.000 0.931 113 K CB -0.265 32.241 32.500 0.010 0.000 0.714 113 K HN 0.115 nan 8.250 nan 0.000 0.440 114 I N 0.084 120.696 120.570 0.070 0.000 2.252 114 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 114 I C 2.194 178.439 176.117 0.213 0.000 1.102 114 I CA 1.238 62.614 61.300 0.126 0.000 1.385 114 I CB -0.365 37.721 38.000 0.142 0.000 1.064 114 I HN 0.092 nan 8.210 nan 0.000 0.414 115 A N 0.177 123.103 122.820 0.178 0.000 1.877 115 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 115 A C 2.490 180.129 177.584 0.091 0.000 1.186 115 A CA 2.225 54.376 52.037 0.190 0.000 0.620 115 A CB -0.770 18.361 19.000 0.217 0.000 0.822 115 A HN 0.381 nan 8.150 nan 0.000 0.443 116 S N -1.225 114.528 115.700 0.087 0.000 2.402 116 S HA -0.100 4.369 4.470 -0.002 0.000 0.229 116 S C 1.617 176.218 174.600 0.001 0.000 1.021 116 S CA 1.348 59.577 58.200 0.048 0.000 0.974 116 S CB -0.483 62.747 63.200 0.050 0.000 0.800 116 S HN 0.641 nan 8.310 nan 0.000 0.484 117 F N 1.248 121.112 119.950 -0.144 0.000 2.084 117 F HA -0.111 4.415 4.527 -0.002 0.000 0.296 117 F C 1.935 177.502 175.800 -0.388 0.000 1.111 117 F CA 1.297 59.142 58.000 -0.258 0.000 1.224 117 F CB -0.502 38.305 39.000 -0.321 0.000 0.991 117 F HN 0.138 nan 8.300 nan 0.000 0.471 118 Y N 0.340 120.391 120.300 -0.416 0.000 2.293 118 Y HA -0.172 4.377 4.550 -0.001 0.000 0.291 118 Y C 2.369 177.911 175.900 -0.597 0.000 1.137 118 Y CA 1.382 58.957 58.100 -0.875 0.000 1.202 118 Y CB -0.450 36.905 38.460 -1.841 0.000 0.990 118 Y HN 0.097 nan 8.280 nan 0.000 0.537 119 L N -0.325 120.768 121.223 -0.216 0.000 2.012 119 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 119 L C 2.524 179.363 176.870 -0.052 0.000 1.073 119 L CA 1.733 56.568 54.840 -0.008 0.000 0.748 119 L CB -0.399 41.693 42.059 0.054 0.000 0.891 119 L HN 0.173 nan 8.230 nan 0.000 0.431 120 E N 0.160 120.267 120.200 -0.155 0.000 2.110 120 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 120 E C 2.018 178.490 176.600 -0.213 0.000 0.988 120 E CA 1.285 57.580 56.400 -0.175 0.000 0.804 120 E CB 0.014 29.587 29.700 -0.212 0.000 0.745 120 E HN 0.298 nan 8.360 nan 0.000 0.458 121 E N -0.203 119.797 120.200 -0.333 0.000 2.077 121 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 121 E C 2.340 178.940 176.600 -0.000 0.000 0.989 121 E CA 1.223 57.498 56.400 -0.209 0.000 0.800 121 E CB -0.712 28.817 29.700 -0.286 0.000 0.746 121 E HN 0.377 nan 8.360 nan 0.000 0.452 122 C N 0.862 120.251 119.300 0.147 0.000 2.429 122 C HA -0.055 4.404 4.460 -0.002 0.000 0.277 122 C C 2.624 177.651 174.990 0.062 0.000 1.262 122 C CA 0.337 59.482 59.018 0.213 0.000 1.733 122 C CB -0.817 27.153 27.740 0.383 0.000 2.010 122 C HN 0.410 nan 8.230 nan 0.000 0.483 123 R N 1.239 121.756 120.500 0.029 0.000 2.096 123 R HA -0.104 4.235 4.340 -0.002 0.000 0.235 123 R C 2.135 178.409 176.300 -0.042 0.000 1.127 123 R CA 1.044 57.145 56.100 0.002 0.000 0.968 123 R CB -0.342 29.956 30.300 -0.002 0.000 0.861 123 R HN 0.631 nan 8.270 nan 0.000 0.440 124 K N 0.570 120.921 120.400 -0.082 0.000 2.097 124 K HA -0.060 4.259 4.320 -0.002 0.000 0.205 124 K C 2.043 178.559 176.600 -0.140 0.000 1.050 124 K CA 0.790 57.013 56.287 -0.106 0.000 0.938 124 K CB 0.037 32.461 32.500 -0.126 0.000 0.718 124 K HN -0.002 nan 8.250 nan 0.000 0.442 125 K N 1.219 121.489 120.400 -0.217 0.000 2.057 125 K HA -0.060 4.259 4.320 -0.002 0.000 0.206 125 K C 2.159 178.678 176.600 -0.136 0.000 1.050 125 K CA 1.009 57.109 56.287 -0.312 0.000 0.935 125 K CB -0.364 31.668 32.500 -0.780 0.000 0.715 125 K HN 0.161 nan 8.250 nan 0.000 0.439 126 L N 0.622 121.809 121.223 -0.061 0.000 2.127 126 L HA -0.157 4.182 4.340 -0.002 0.000 0.211 126 L C 2.233 179.093 176.870 -0.017 0.000 1.089 126 L CA 1.127 55.964 54.840 -0.005 0.000 0.757 126 L CB -0.449 41.626 42.059 0.026 0.000 0.899 126 L HN 0.087 nan 8.230 nan 0.000 0.434 127 A N -0.997 121.802 122.820 -0.035 0.000 2.235 127 A HA 0.258 4.577 4.320 -0.002 0.000 0.208 127 A C 1.854 179.418 177.584 -0.034 0.000 1.172 127 A CA 1.005 53.024 52.037 -0.031 0.000 0.786 127 A CB -0.398 18.580 19.000 -0.035 0.000 0.804 127 A HN 0.555 nan 8.150 nan 0.000 0.479 128 G N -1.623 107.151 108.800 -0.044 0.000 3.586 128 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.212 128 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.212 128 G C 0.004 174.866 174.900 -0.063 0.000 1.411 128 G CA 0.356 45.431 45.100 -0.043 0.000 0.898 128 G HN 0.626 nan 8.290 nan 0.000 0.575 129 D N 0.000 120.364 120.400 -0.059 0.000 6.856 129 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 129 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 129 D CB 0.000 40.756 40.800 -0.074 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683