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 3eoy_1_I DATA FIRST_RESID 28 DATA SEQUENCE SVTVHSSEPE VRIPENNPVK LScAYSGFSS PRVEWKFDQG DTTRLVCYNN DATA SEQUENCE KITASYEDRV TFLPTGITFK SVTREDTGTY TcMVSEEGGN SYGEVKVKLI DATA SEQUENCE VL 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.551 174.600 -0.082 0.000 1.055 28 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 28 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 29 V N 1.830 121.675 119.914 -0.116 0.000 2.850 29 V HA 0.961 5.081 4.120 0.001 0.000 0.315 29 V C 0.194 176.319 176.094 0.052 0.000 1.064 29 V CA -0.477 61.742 62.300 -0.134 0.000 0.979 29 V CB 1.643 33.134 31.823 -0.553 0.000 1.039 29 V HN 0.816 nan 8.190 nan 0.000 0.452 30 T N 1.964 116.621 114.554 0.172 0.000 2.824 30 T HA 0.692 5.043 4.350 0.001 0.000 0.282 30 T C -1.182 173.703 174.700 0.308 0.000 0.993 30 T CA -0.322 61.892 62.100 0.189 0.000 0.967 30 T CB 1.269 70.205 68.868 0.112 0.000 0.960 30 T HN 0.892 nan 8.240 nan 0.000 0.441 31 V N 7.744 127.802 119.914 0.240 0.000 2.501 31 V HA 0.422 4.543 4.120 0.001 0.000 0.277 31 V C -0.437 175.762 176.094 0.174 0.000 1.004 31 V CA -0.831 61.588 62.300 0.199 0.000 0.862 31 V CB 0.823 32.685 31.823 0.064 0.000 1.035 31 V HN 1.014 nan 8.190 nan 0.000 0.448 32 H N 1.626 120.720 119.070 0.039 0.000 2.927 32 H HA 0.823 5.380 4.556 0.002 0.000 0.316 32 H C -1.159 174.188 175.328 0.032 0.000 1.403 32 H CA -1.064 54.998 56.048 0.024 0.000 1.288 32 H CB 2.204 31.983 29.762 0.029 0.000 1.944 32 H HN 0.429 nan 8.280 nan 0.000 0.629 33 S N -0.738 114.830 115.700 -0.220 0.000 2.536 33 S HA 0.385 4.856 4.470 0.001 0.000 0.287 33 S C 0.297 174.814 174.600 -0.138 0.000 1.101 33 S CA -0.284 57.778 58.200 -0.231 0.000 0.950 33 S CB 1.533 64.711 63.200 -0.037 0.000 1.056 33 S HN 0.632 nan 8.310 nan 0.000 0.481 34 S N 2.448 118.069 115.700 -0.132 0.000 2.406 34 S HA 0.073 4.544 4.470 0.001 0.000 0.224 34 S C 0.560 175.167 174.600 0.011 0.000 1.030 34 S CA 0.554 58.743 58.200 -0.019 0.000 0.958 34 S CB -0.156 63.031 63.200 -0.022 0.000 0.811 34 S HN 0.756 nan 8.310 nan 0.000 0.489 35 E N 2.168 122.370 120.200 0.004 0.000 2.561 35 E HA 0.228 4.579 4.350 0.001 0.000 0.225 35 E C -2.106 174.512 176.600 0.029 0.000 1.035 35 E CA -2.314 54.094 56.400 0.013 0.000 0.904 35 E CB 0.764 30.464 29.700 0.001 0.000 1.291 35 E HN 0.103 nan 8.360 nan 0.000 0.444 36 P HA -0.041 nan 4.420 nan 0.000 0.244 36 P C -0.660 176.672 177.300 0.052 0.000 1.211 36 P CA 0.580 63.712 63.100 0.053 0.000 0.760 36 P CB 0.373 32.106 31.700 0.054 0.000 0.961 37 E N -0.250 119.972 120.200 0.036 0.000 2.558 37 E HA 0.205 4.556 4.350 0.001 0.000 0.345 37 E C -1.434 175.170 176.600 0.006 0.000 0.928 37 E CA -0.348 56.070 56.400 0.029 0.000 0.774 37 E CB 2.249 31.968 29.700 0.031 0.000 1.462 37 E HN -0.228 nan 8.360 nan 0.000 0.387 38 V N 2.962 122.867 119.914 -0.014 0.000 2.617 38 V HA 0.543 4.664 4.120 0.001 0.000 0.298 38 V C 0.058 176.125 176.094 -0.044 0.000 1.048 38 V CA -0.458 61.816 62.300 -0.042 0.000 0.964 38 V CB 1.715 33.486 31.823 -0.086 0.000 1.004 38 V HN 0.478 nan 8.190 nan 0.000 0.466 39 R N 3.282 123.755 120.500 -0.045 0.000 2.575 39 R HA 0.614 4.955 4.340 0.001 0.000 0.292 39 R C -1.298 174.972 176.300 -0.050 0.000 1.246 39 R CA -0.122 55.954 56.100 -0.041 0.000 0.973 39 R CB 1.535 31.822 30.300 -0.022 0.000 1.187 39 R HN 0.755 nan 8.270 nan 0.000 0.478 40 I N 2.938 123.467 120.570 -0.068 0.000 2.730 40 I HA 0.629 4.800 4.170 0.001 0.000 0.298 40 I C -2.541 173.537 176.117 -0.065 0.000 1.089 40 I CA -2.764 58.495 61.300 -0.068 0.000 1.041 40 I CB 2.704 40.650 38.000 -0.090 0.000 1.235 40 I HN 0.354 nan 8.210 nan 0.000 0.423 41 P HA 0.066 nan 4.420 nan 0.000 0.269 41 P C -1.031 176.239 177.300 -0.051 0.000 1.215 41 P CA -0.032 63.043 63.100 -0.043 0.000 0.780 41 P CB 0.445 32.126 31.700 -0.032 0.000 0.898 42 E N 2.316 122.490 120.200 -0.044 0.000 2.458 42 E HA -0.117 4.234 4.350 0.001 0.000 0.264 42 E C 0.196 176.771 176.600 -0.042 0.000 1.097 42 E CA 0.059 56.431 56.400 -0.047 0.000 0.973 42 E CB -0.099 29.581 29.700 -0.034 0.000 0.963 42 E HN 0.396 nan 8.360 nan 0.000 0.451 43 N N 1.510 120.184 118.700 -0.043 0.000 2.714 43 N HA -0.195 4.546 4.740 0.001 0.000 0.250 43 N C -1.293 174.199 175.510 -0.030 0.000 1.117 43 N CA 0.921 53.952 53.050 -0.031 0.000 0.719 43 N CB -1.256 37.217 38.487 -0.023 0.000 1.081 43 N HN 0.441 nan 8.380 nan 0.000 0.557 44 N N -0.003 118.672 118.700 -0.042 0.000 2.362 44 N HA 0.532 5.273 4.740 0.001 0.000 0.299 44 N C -2.656 172.832 175.510 -0.037 0.000 1.170 44 N CA -1.155 51.873 53.050 -0.038 0.000 0.825 44 N CB 1.894 40.354 38.487 -0.044 0.000 1.299 44 N HN -0.123 nan 8.380 nan 0.000 0.502 45 P HA 0.316 nan 4.420 nan 0.000 0.282 45 P C -0.927 176.357 177.300 -0.027 0.000 1.249 45 P CA -0.331 62.767 63.100 -0.003 0.000 0.806 45 P CB 1.287 32.987 31.700 0.000 0.000 0.984 46 V N 2.096 122.003 119.914 -0.012 0.000 3.048 46 V HA 0.486 4.607 4.120 0.001 0.000 0.303 46 V C -1.531 174.558 176.094 -0.009 0.000 1.214 46 V CA -0.796 61.470 62.300 -0.057 0.000 0.984 46 V CB 2.152 33.879 31.823 -0.161 0.000 1.054 46 V HN 0.430 nan 8.190 nan 0.000 0.430 47 K N 6.022 126.395 120.400 -0.046 0.000 2.292 47 K HA 0.645 4.966 4.320 0.001 0.000 0.257 47 K C -1.635 174.914 176.600 -0.086 0.000 0.940 47 K CA -0.742 55.511 56.287 -0.056 0.000 0.811 47 K CB 1.680 34.143 32.500 -0.062 0.000 1.120 47 K HN 0.749 nan 8.250 nan 0.000 0.428 48 L N 4.053 125.195 121.223 -0.136 0.000 2.257 48 L HA 0.248 4.589 4.340 0.001 0.000 0.290 48 L C 0.053 176.935 176.870 0.019 0.000 1.044 48 L CA -0.692 54.084 54.840 -0.105 0.000 0.810 48 L CB 1.401 43.290 42.059 -0.284 0.000 1.193 48 L HN 0.691 nan 8.230 nan 0.000 0.425 49 S N 1.814 117.565 115.700 0.085 0.000 2.457 49 S HA 0.390 4.860 4.470 0.001 0.000 0.289 49 S C -0.464 174.235 174.600 0.165 0.000 1.163 49 S CA -0.755 57.505 58.200 0.099 0.000 1.078 49 S CB 1.460 64.663 63.200 0.005 0.000 0.987 49 S HN 0.655 nan 8.310 nan 0.000 0.482 50 c N 4.379 123.105 118.600 0.211 0.000 2.386 50 c HA 0.774 5.344 4.570 0.001 0.000 0.318 50 c C 0.331 174.461 174.090 0.067 0.000 1.128 50 c CA -0.331 56.063 56.329 0.109 0.000 1.438 50 c CB -0.941 41.632 42.510 0.104 0.000 1.987 50 c HN 1.091 nan 8.230 nan 0.000 0.426 51 A N 6.027 128.807 122.820 -0.067 0.000 2.260 51 A HA 0.711 5.032 4.320 0.001 0.000 0.308 51 A C -0.808 176.809 177.584 0.055 0.000 1.254 51 A CA -0.305 51.695 52.037 -0.061 0.000 0.874 51 A CB 0.232 19.157 19.000 -0.127 0.000 1.153 51 A HN 1.126 nan 8.150 nan 0.000 0.527 52 Y N 0.500 120.799 120.300 -0.002 0.000 2.524 52 Y HA 0.852 5.403 4.550 0.001 0.000 0.344 52 Y C -0.126 175.855 175.900 0.135 0.000 1.012 52 Y CA -1.313 56.815 58.100 0.047 0.000 1.068 52 Y CB 1.578 39.958 38.460 -0.133 0.000 1.249 52 Y HN 0.552 nan 8.280 nan 0.000 0.468 53 S N 0.383 116.297 115.700 0.357 0.000 2.537 53 S HA 0.598 5.069 4.470 0.001 0.000 0.270 53 S C 0.090 174.905 174.600 0.359 0.000 1.142 53 S CA -0.075 58.280 58.200 0.258 0.000 0.870 53 S CB 1.041 64.307 63.200 0.110 0.000 1.112 53 S HN 2.054 nan 8.310 nan 0.000 0.466 54 G N 1.781 110.731 108.800 0.249 0.000 2.192 54 G HA2 -0.125 3.836 3.960 0.001 0.000 0.193 54 G HA3 -0.125 3.836 3.960 0.001 0.000 0.193 54 G C -0.364 174.475 174.900 -0.101 0.000 0.999 54 G CA -0.170 44.950 45.100 0.034 0.000 0.659 54 G HN 0.576 nan 8.290 nan 0.000 0.503 55 F N 1.037 121.077 119.950 0.150 0.000 2.483 55 F HA 0.659 5.187 4.527 0.002 0.000 0.329 55 F C 1.447 177.323 175.800 0.127 0.000 1.064 55 F CA -0.074 58.013 58.000 0.145 0.000 0.986 55 F CB 2.067 41.185 39.000 0.197 0.000 1.218 55 F HN 0.088 nan 8.300 nan 0.000 0.484 56 S N -1.512 114.351 115.700 0.271 0.000 2.830 56 S HA 0.154 4.625 4.470 0.001 0.000 0.249 56 S C 0.354 175.059 174.600 0.175 0.000 1.084 56 S CA -0.047 58.260 58.200 0.178 0.000 0.852 56 S CB 0.226 63.486 63.200 0.101 0.000 0.802 56 S HN 0.317 nan 8.310 nan 0.000 0.481 57 S N 3.747 119.555 115.700 0.179 0.000 2.062 57 S HA 0.465 4.936 4.470 0.001 0.000 0.163 57 S C -2.812 171.878 174.600 0.149 0.000 1.612 57 S CA -0.982 57.299 58.200 0.136 0.000 1.251 57 S CB 1.307 64.564 63.200 0.096 0.000 1.174 57 S HN 0.459 nan 8.310 nan 0.000 0.428 58 P HA 0.445 nan 4.420 nan 0.000 0.282 58 P C -1.036 176.217 177.300 -0.078 0.000 1.259 58 P CA -0.768 62.339 63.100 0.010 0.000 0.826 58 P CB 1.035 32.599 31.700 -0.227 0.000 1.064 59 R N 0.904 121.316 120.500 -0.146 0.000 2.435 59 R HA 0.485 4.826 4.340 0.001 0.000 0.308 59 R C -0.704 175.471 176.300 -0.209 0.000 0.975 59 R CA -0.891 55.132 56.100 -0.129 0.000 0.867 59 R CB 1.686 31.956 30.300 -0.050 0.000 1.171 59 R HN 0.240 nan 8.270 nan 0.000 0.470 60 V N 2.317 122.107 119.914 -0.205 0.000 2.567 60 V HA 0.317 4.438 4.120 0.001 0.000 0.289 60 V C 0.188 176.226 176.094 -0.093 0.000 1.049 60 V CA -0.345 61.846 62.300 -0.182 0.000 0.969 60 V CB 1.482 33.341 31.823 0.060 0.000 0.995 60 V HN 0.780 nan 8.190 nan 0.000 0.471 61 E N 3.089 123.215 120.200 -0.123 0.000 2.291 61 E HA 0.371 4.721 4.350 0.001 0.000 0.276 61 E C -2.145 174.422 176.600 -0.055 0.000 0.896 61 E CA -0.637 55.759 56.400 -0.006 0.000 0.774 61 E CB 1.386 31.097 29.700 0.018 0.000 1.227 61 E HN 0.602 nan 8.360 nan 0.000 0.413 62 W N 3.369 124.696 121.300 0.045 0.000 2.573 62 W HA 0.501 5.162 4.660 0.002 0.000 0.326 62 W C -0.307 176.238 176.519 0.043 0.000 1.049 62 W CA -0.639 56.748 57.345 0.071 0.000 1.220 62 W CB 1.776 31.304 29.460 0.112 0.000 1.373 62 W HN 0.260 nan 8.180 nan 0.000 0.507 63 K N 3.105 123.681 120.400 0.292 0.000 2.426 63 K HA 0.342 4.663 4.320 0.001 0.000 0.254 63 K C -1.157 175.516 176.600 0.122 0.000 0.936 63 K CA -1.051 55.327 56.287 0.151 0.000 0.801 63 K CB 2.014 34.559 32.500 0.075 0.000 1.139 63 K HN 0.253 nan 8.250 nan 0.000 0.424 64 F N 2.727 122.573 119.950 -0.174 0.000 2.399 64 F HA 0.263 4.791 4.527 0.001 0.000 0.342 64 F C -0.249 175.410 175.800 -0.235 0.000 1.106 64 F CA -0.441 57.292 58.000 -0.445 0.000 1.196 64 F CB 0.799 39.557 39.000 -0.402 0.000 1.163 64 F HN 0.438 nan 8.300 nan 0.000 0.547 65 D N 4.628 124.588 120.400 -0.734 0.000 2.575 65 D HA 0.095 4.735 4.640 0.001 0.000 0.250 65 D C -1.327 174.498 176.300 -0.792 0.000 1.279 65 D CA -0.174 53.436 54.000 -0.649 0.000 0.925 65 D CB 1.393 42.059 40.800 -0.223 0.000 1.261 65 D HN 0.748 nan 8.370 nan 0.000 0.567 66 Q N 3.175 122.455 119.800 -0.865 0.000 2.815 66 Q HA 0.456 4.797 4.340 0.001 0.000 0.329 66 Q C 0.729 176.597 176.000 -0.219 0.000 1.037 66 Q CA -0.228 55.289 55.803 -0.477 0.000 1.002 66 Q CB 0.135 28.602 28.738 -0.451 0.000 1.274 66 Q HN 0.763 nan 8.270 nan 0.000 0.452 67 G N 2.644 111.355 108.800 -0.149 0.000 2.950 67 G HA2 -0.361 3.600 3.960 0.001 0.000 0.299 67 G HA3 -0.361 3.600 3.960 0.001 0.000 0.299 67 G C 0.363 175.210 174.900 -0.089 0.000 1.310 67 G CA 0.365 45.415 45.100 -0.084 0.000 0.994 67 G HN 0.601 nan 8.290 nan 0.000 0.575 68 D N 1.980 122.335 120.400 -0.074 0.000 2.340 68 D HA 0.261 4.902 4.640 0.001 0.000 0.220 68 D C 0.895 177.150 176.300 -0.076 0.000 1.039 68 D CA 1.452 55.416 54.000 -0.061 0.000 0.866 68 D CB 0.168 40.945 40.800 -0.038 0.000 0.913 68 D HN 0.469 nan 8.370 nan 0.000 0.523 69 T N -0.300 114.183 114.554 -0.118 0.000 2.841 69 T HA 0.482 4.833 4.350 0.001 0.000 0.283 69 T C -0.041 174.543 174.700 -0.194 0.000 1.000 69 T CA -0.652 61.375 62.100 -0.123 0.000 0.977 69 T CB 2.418 71.229 68.868 -0.096 0.000 0.979 69 T HN -0.287 nan 8.240 nan 0.000 0.446 70 T N 3.826 118.303 114.554 -0.128 0.000 2.855 70 T HA 0.626 4.977 4.350 0.001 0.000 0.281 70 T C -0.229 174.439 174.700 -0.054 0.000 1.007 70 T CA -0.942 61.080 62.100 -0.131 0.000 1.009 70 T CB 0.946 69.767 68.868 -0.078 0.000 0.983 70 T HN 0.391 nan 8.240 nan 0.000 0.455 71 R N 1.742 122.235 120.500 -0.011 0.000 2.725 71 R HA 0.471 4.812 4.340 0.001 0.000 0.277 71 R C -1.171 175.172 176.300 0.071 0.000 0.987 71 R CA -0.942 55.213 56.100 0.092 0.000 0.901 71 R CB 2.312 32.763 30.300 0.252 0.000 1.207 71 R HN 0.467 nan 8.270 nan 0.000 0.463 72 L N 2.859 124.114 121.223 0.053 0.000 2.290 72 L HA 0.176 4.517 4.340 0.001 0.000 0.284 72 L C 0.587 177.404 176.870 -0.088 0.000 1.078 72 L CA -0.128 54.730 54.840 0.029 0.000 0.815 72 L CB 1.467 43.554 42.059 0.047 0.000 1.162 72 L HN 0.511 nan 8.230 nan 0.000 0.435 73 V N 3.826 123.652 119.914 -0.147 0.000 2.690 73 V HA 0.024 4.144 4.120 0.001 0.000 0.240 73 V C 0.360 176.355 176.094 -0.164 0.000 1.078 73 V CA 0.365 62.383 62.300 -0.471 0.000 1.102 73 V CB 1.053 32.635 31.823 -0.401 0.000 0.800 73 V HN 0.872 nan 8.190 nan 0.000 0.479 74 C N 1.299 120.635 119.300 0.059 0.000 2.880 74 C HA 0.751 5.212 4.460 0.001 0.000 0.320 74 C C -1.621 173.443 174.990 0.122 0.000 1.176 74 C CA -1.000 58.050 59.018 0.053 0.000 1.390 74 C CB 0.874 28.705 27.740 0.152 0.000 1.846 74 C HN 0.603 nan 8.230 nan 0.000 0.478 75 Y N 3.560 123.826 120.300 -0.055 0.000 2.479 75 Y HA 0.608 5.158 4.550 0.000 0.000 0.338 75 Y C 0.073 175.889 175.900 -0.139 0.000 1.055 75 Y CA -0.883 57.175 58.100 -0.070 0.000 1.023 75 Y CB 0.631 39.064 38.460 -0.046 0.000 1.287 75 Y HN 0.765 nan 8.280 nan 0.000 0.447 76 N N 3.245 121.878 118.700 -0.112 0.000 2.738 76 N HA -0.258 4.483 4.740 0.001 0.000 0.249 76 N C -0.773 174.485 175.510 -0.419 0.000 1.047 76 N CA 1.237 54.175 53.050 -0.186 0.000 0.707 76 N CB -1.259 37.197 38.487 -0.052 0.000 0.937 76 N HN 0.926 nan 8.380 nan 0.000 0.545 77 N N -1.910 116.416 118.700 -0.622 0.000 2.721 77 N HA -0.242 4.499 4.740 0.001 0.000 0.249 77 N C -0.171 174.616 175.510 -1.205 0.000 1.072 77 N CA 1.488 53.757 53.050 -1.302 0.000 0.710 77 N CB -0.726 37.390 38.487 -0.618 0.000 0.993 77 N HN 0.744 nan 8.380 nan 0.000 0.547 78 K N 0.456 120.297 120.400 -0.932 0.000 2.535 78 K HA 0.372 4.692 4.320 0.001 0.000 0.251 78 K C -0.661 175.576 176.600 -0.605 0.000 0.942 78 K CA -0.703 55.172 56.287 -0.686 0.000 0.798 78 K CB 1.380 33.462 32.500 -0.697 0.000 1.267 78 K HN -0.116 nan 8.250 nan 0.000 0.434 79 I N 3.835 124.215 120.570 -0.316 0.000 2.474 79 I HA 0.047 4.217 4.170 0.001 0.000 0.287 79 I C 1.321 177.377 176.117 -0.101 0.000 1.048 79 I CA -0.026 61.173 61.300 -0.169 0.000 1.383 79 I CB 0.946 38.908 38.000 -0.063 0.000 1.412 79 I HN 0.812 nan 8.210 nan 0.000 0.531 80 T N 2.575 117.149 114.554 0.034 0.000 2.680 80 T HA 0.227 4.577 4.350 0.001 0.000 0.314 80 T C 1.292 176.091 174.700 0.165 0.000 1.045 80 T CA 0.080 62.311 62.100 0.219 0.000 1.025 80 T CB 0.661 69.671 68.868 0.238 0.000 1.000 80 T HN 0.653 nan 8.240 nan 0.000 0.535 81 A N 1.087 124.009 122.820 0.170 0.000 1.872 81 A HA 0.017 4.338 4.320 0.001 0.000 0.214 81 A C 2.609 180.273 177.584 0.133 0.000 1.187 81 A CA 1.621 53.731 52.037 0.121 0.000 0.614 81 A CB -1.432 17.626 19.000 0.097 0.000 0.826 81 A HN 1.187 nan 8.150 nan 0.000 0.442 82 S N -1.948 113.859 115.700 0.179 0.000 2.493 82 S HA -0.159 4.312 4.470 0.001 0.000 0.243 82 S C 1.291 175.986 174.600 0.159 0.000 0.991 82 S CA 1.586 59.891 58.200 0.176 0.000 0.957 82 S CB -0.521 62.824 63.200 0.241 0.000 0.756 82 S HN 0.599 nan 8.310 nan 0.000 0.521 83 Y N 0.415 120.723 120.300 0.012 0.000 2.452 83 Y HA 0.375 4.926 4.550 0.001 0.000 0.262 83 Y C 2.035 177.900 175.900 -0.060 0.000 1.089 83 Y CA -0.767 57.314 58.100 -0.031 0.000 1.262 83 Y CB -0.156 38.272 38.460 -0.055 0.000 1.236 83 Y HN 0.242 nan 8.280 nan 0.000 0.512 84 E N 1.258 121.525 120.200 0.112 0.000 2.236 84 E HA -0.306 4.045 4.350 0.001 0.000 0.205 84 E C 0.753 177.355 176.600 0.004 0.000 1.028 84 E CA 2.087 58.511 56.400 0.039 0.000 0.827 84 E CB -0.004 29.717 29.700 0.035 0.000 0.735 84 E HN 0.676 nan 8.360 nan 0.000 0.470 85 D N -1.019 119.379 120.400 -0.004 0.000 2.355 85 D HA -0.120 4.521 4.640 0.001 0.000 0.218 85 D C 0.999 177.278 176.300 -0.035 0.000 1.004 85 D CA 0.595 54.583 54.000 -0.020 0.000 0.880 85 D CB 0.023 40.811 40.800 -0.021 0.000 0.911 85 D HN 0.299 nan 8.370 nan 0.000 0.528 86 R N -0.953 119.515 120.500 -0.054 0.000 2.521 86 R HA 0.448 4.789 4.340 0.001 0.000 0.436 86 R C -1.462 174.752 176.300 -0.143 0.000 0.917 86 R CA -0.502 55.558 56.100 -0.066 0.000 1.080 86 R CB 0.003 30.277 30.300 -0.043 0.000 1.530 86 R HN -0.004 nan 8.270 nan 0.000 0.596 87 V N 1.018 120.828 119.914 -0.173 0.000 2.737 87 V HA 0.435 4.556 4.120 0.001 0.000 0.298 87 V C -0.463 175.519 176.094 -0.188 0.000 1.163 87 V CA -0.324 61.778 62.300 -0.330 0.000 0.925 87 V CB 2.127 33.674 31.823 -0.460 0.000 1.037 87 V HN 0.452 nan 8.190 nan 0.000 0.433 88 T N 1.528 115.978 114.554 -0.172 0.000 2.945 88 T HA 0.814 5.165 4.350 0.001 0.000 0.286 88 T C -0.718 173.943 174.700 -0.064 0.000 1.025 88 T CA -0.524 61.528 62.100 -0.080 0.000 1.039 88 T CB 2.128 70.959 68.868 -0.062 0.000 1.068 88 T HN 0.424 nan 8.240 nan 0.000 0.497 89 F N 1.384 121.258 119.950 -0.126 0.000 2.403 89 F HA 0.816 5.344 4.527 0.001 0.000 0.326 89 F C -1.175 174.595 175.800 -0.051 0.000 1.081 89 F CA -1.449 56.491 58.000 -0.100 0.000 1.041 89 F CB 0.911 39.864 39.000 -0.078 0.000 1.234 89 F HN 0.611 nan 8.300 nan 0.000 0.503 90 L N 4.480 124.861 121.223 -1.402 0.000 2.591 90 L HA 0.252 4.593 4.340 0.001 0.000 0.257 90 L C -2.133 174.077 176.870 -1.100 0.000 0.935 90 L CA -1.606 52.677 54.840 -0.928 0.000 0.873 90 L CB 2.585 44.401 42.059 -0.405 0.000 1.397 90 L HN 0.355 nan 8.230 nan 0.000 0.414 91 P HA -0.116 nan 4.420 nan 0.000 0.226 91 P C 0.958 178.250 177.300 -0.013 0.000 1.146 91 P CA 1.091 64.148 63.100 -0.072 0.000 0.773 91 P CB 0.070 31.805 31.700 0.058 0.000 0.772 92 T N -5.570 108.904 114.554 -0.133 0.000 3.054 92 T HA 0.542 4.893 4.350 0.001 0.000 0.255 92 T C 0.692 175.389 174.700 -0.005 0.000 1.035 92 T CA 0.031 62.096 62.100 -0.058 0.000 0.941 92 T CB 0.147 68.963 68.868 -0.088 0.000 1.026 92 T HN 0.199 nan 8.240 nan 0.000 0.533 93 G N 1.740 110.518 108.800 -0.036 0.000 2.317 93 G HA2 0.287 4.247 3.960 0.001 0.000 0.445 93 G HA3 0.287 4.247 3.960 0.001 0.000 0.445 93 G C -1.091 173.659 174.900 -0.251 0.000 1.486 93 G CA -0.731 44.386 45.100 0.029 0.000 0.991 93 G HN 0.801 nan 8.290 nan 0.000 0.660 94 I N -0.794 119.498 120.570 -0.462 0.000 2.428 94 I HA 0.854 5.025 4.170 0.001 0.000 0.296 94 I C 0.399 176.311 176.117 -0.341 0.000 0.985 94 I CA -0.364 60.641 61.300 -0.491 0.000 1.260 94 I CB 1.970 39.514 38.000 -0.760 0.000 1.389 94 I HN 0.800 nan 8.210 nan 0.000 0.484 95 T N 2.156 116.560 114.554 -0.250 0.000 2.861 95 T HA 0.616 4.967 4.350 0.001 0.000 0.287 95 T C -0.785 173.843 174.700 -0.119 0.000 1.003 95 T CA -0.507 61.535 62.100 -0.096 0.000 0.977 95 T CB 1.259 70.080 68.868 -0.078 0.000 0.996 95 T HN 0.379 nan 8.240 nan 0.000 0.448 96 F N 2.126 121.999 119.950 -0.129 0.000 2.404 96 F HA 0.483 5.012 4.527 0.002 0.000 0.339 96 F C 1.794 177.550 175.800 -0.074 0.000 1.105 96 F CA -1.187 56.759 58.000 -0.091 0.000 1.087 96 F CB 1.568 40.508 39.000 -0.101 0.000 1.143 96 F HN 0.647 nan 8.300 nan 0.000 0.491 97 K N 0.489 120.946 120.400 0.096 0.000 2.097 97 K HA -0.019 4.302 4.320 0.001 0.000 0.205 97 K C 0.378 177.012 176.600 0.057 0.000 1.050 97 K CA 1.081 57.395 56.287 0.045 0.000 0.938 97 K CB 0.037 32.544 32.500 0.012 0.000 0.718 97 K HN 0.456 nan 8.250 nan 0.000 0.442 98 S N -0.067 115.689 115.700 0.093 0.000 2.556 98 S HA 0.319 4.789 4.470 0.001 0.000 0.280 98 S C -1.192 173.437 174.600 0.048 0.000 1.141 98 S CA -0.945 57.281 58.200 0.043 0.000 0.883 98 S CB 1.350 64.558 63.200 0.014 0.000 1.103 98 S HN 0.087 nan 8.310 nan 0.000 0.453 99 V N 1.547 121.434 119.914 -0.044 0.000 3.096 99 V HA 1.043 5.164 4.120 0.001 0.000 0.319 99 V C -0.076 175.964 176.094 -0.090 0.000 1.103 99 V CA 0.034 62.259 62.300 -0.126 0.000 1.016 99 V CB 1.337 32.970 31.823 -0.315 0.000 1.090 99 V HN 1.208 nan 8.190 nan 0.000 0.449 100 T N -0.852 113.643 114.554 -0.099 0.000 2.841 100 T HA 0.504 4.855 4.350 0.001 0.000 0.296 100 T C 0.735 175.401 174.700 -0.057 0.000 1.166 100 T CA -0.744 61.320 62.100 -0.060 0.000 1.007 100 T CB 1.914 70.761 68.868 -0.036 0.000 1.253 100 T HN 0.813 nan 8.240 nan 0.000 0.511 101 R N 0.878 121.363 120.500 -0.026 0.000 2.159 101 R HA -0.088 4.253 4.340 0.001 0.000 0.237 101 R C 1.526 177.841 176.300 0.026 0.000 1.131 101 R CA 1.183 57.282 56.100 -0.002 0.000 0.982 101 R CB -0.708 29.599 30.300 0.011 0.000 0.868 101 R HN 0.717 nan 8.270 nan 0.000 0.453 102 E N 1.364 121.576 120.200 0.019 0.000 2.219 102 E HA -0.168 4.183 4.350 0.001 0.000 0.198 102 E C 0.596 177.231 176.600 0.058 0.000 0.998 102 E CA 1.097 57.529 56.400 0.052 0.000 0.818 102 E CB -0.098 29.614 29.700 0.020 0.000 0.741 102 E HN 0.484 nan 8.360 nan 0.000 0.477 103 D N 0.709 121.082 120.400 -0.045 0.000 2.342 103 D HA 0.021 4.661 4.640 0.001 0.000 0.221 103 D C -0.092 176.221 176.300 0.022 0.000 1.101 103 D CA 0.155 54.044 54.000 -0.186 0.000 0.837 103 D CB 0.236 40.892 40.800 -0.240 0.000 0.938 103 D HN -0.063 nan 8.370 nan 0.000 0.508 104 T N 1.017 115.665 114.554 0.156 0.000 2.799 104 T HA 0.496 4.847 4.350 0.001 0.000 0.296 104 T C 0.691 175.663 174.700 0.454 0.000 0.947 104 T CA -0.149 62.086 62.100 0.225 0.000 1.141 104 T CB 1.494 70.445 68.868 0.137 0.000 0.891 104 T HN 0.249 nan 8.240 nan 0.000 0.533 105 G N 1.949 111.072 108.800 0.540 0.000 2.325 105 G HA2 0.427 4.388 3.960 0.001 0.000 0.295 105 G HA3 0.427 4.388 3.960 0.001 0.000 0.295 105 G C -1.167 174.043 174.900 0.517 0.000 1.274 105 G CA -0.846 44.571 45.100 0.528 0.000 0.857 105 G HN 0.472 nan 8.290 nan 0.000 0.499 106 T N 1.510 116.261 114.554 0.329 0.000 2.832 106 T HA 0.500 4.850 4.350 0.001 0.000 0.313 106 T C -1.152 173.769 174.700 0.370 0.000 1.035 106 T CA 0.059 62.354 62.100 0.325 0.000 0.950 106 T CB 0.064 69.025 68.868 0.154 0.000 0.984 106 T HN 0.298 nan 8.240 nan 0.000 0.486 107 Y N 2.170 122.658 120.300 0.313 0.000 2.365 107 Y HA 0.345 4.896 4.550 0.001 0.000 0.340 107 Y C 1.224 177.321 175.900 0.327 0.000 1.016 107 Y CA -0.916 57.432 58.100 0.412 0.000 1.196 107 Y CB 0.526 39.295 38.460 0.514 0.000 1.167 107 Y HN 0.417 nan 8.280 nan 0.000 0.509 108 T N 3.129 117.875 114.554 0.320 0.000 2.758 108 T HA 0.273 4.624 4.350 0.001 0.000 0.285 108 T C -0.609 174.001 174.700 -0.151 0.000 0.981 108 T CA -0.568 61.578 62.100 0.077 0.000 0.965 108 T CB 0.518 69.407 68.868 0.035 0.000 0.927 108 T HN 0.781 nan 8.240 nan 0.000 0.448 109 c N 6.849 125.137 118.600 -0.521 0.000 2.273 109 c HA 0.756 5.327 4.570 0.001 0.000 0.328 109 c C -0.310 173.429 174.090 -0.585 0.000 1.275 109 c CA -0.775 54.937 56.329 -1.029 0.000 1.704 109 c CB -1.475 39.995 42.510 -1.733 0.000 2.326 109 c HN 0.911 nan 8.230 nan 0.000 0.517 110 M N 6.029 125.339 119.600 -0.484 0.000 2.311 110 M HA 0.509 4.990 4.480 0.001 0.000 0.325 110 M C -0.869 175.181 176.300 -0.418 0.000 1.061 110 M CA -0.444 54.624 55.300 -0.388 0.000 0.957 110 M CB 2.019 34.517 32.600 -0.171 0.000 1.646 110 M HN 0.349 nan 8.290 nan 0.000 0.434 111 V N 1.789 121.390 119.914 -0.523 0.000 2.349 111 V HA 0.420 4.541 4.120 0.001 0.000 0.284 111 V C -0.462 175.402 176.094 -0.383 0.000 1.014 111 V CA -0.471 61.462 62.300 -0.612 0.000 0.826 111 V CB 1.547 32.761 31.823 -1.015 0.000 1.009 111 V HN 0.914 nan 8.190 nan 0.000 0.431 112 S N 3.141 118.767 115.700 -0.124 0.000 2.509 112 S HA 0.623 5.094 4.470 0.001 0.000 0.297 112 S C -0.232 174.505 174.600 0.228 0.000 1.118 112 S CA -0.454 57.869 58.200 0.205 0.000 1.074 112 S CB 1.813 65.163 63.200 0.251 0.000 1.038 112 S HN 0.856 nan 8.310 nan 0.000 0.498 113 E N 1.914 122.353 120.200 0.399 0.000 2.869 113 E HA 0.284 4.635 4.350 0.001 0.000 0.258 113 E C -0.644 176.061 176.600 0.175 0.000 1.354 113 E CA -0.204 56.406 56.400 0.350 0.000 1.065 113 E CB 0.368 30.204 29.700 0.227 0.000 1.215 113 E HN 0.530 nan 8.360 nan 0.000 0.659 114 E N -0.434 119.843 120.200 0.128 0.000 2.167 114 E HA 0.386 4.737 4.350 0.001 0.000 0.284 114 E C 0.090 176.726 176.600 0.060 0.000 1.016 114 E CA 0.499 56.947 56.400 0.080 0.000 0.817 114 E CB 0.980 30.721 29.700 0.067 0.000 1.080 114 E HN 0.758 nan 8.360 nan 0.000 0.397 115 G N 2.522 111.351 108.800 0.048 0.000 2.278 115 G HA2 -0.252 3.709 3.960 0.001 0.000 0.210 115 G HA3 -0.252 3.709 3.960 0.001 0.000 0.210 115 G C 0.866 175.785 174.900 0.031 0.000 1.000 115 G CA 0.056 45.175 45.100 0.032 0.000 0.635 115 G HN 1.085 nan 8.290 nan 0.000 0.495 116 G N 0.664 109.498 108.800 0.055 0.000 2.143 116 G HA2 -0.270 3.691 3.960 0.001 0.000 0.248 116 G HA3 -0.270 3.691 3.960 0.001 0.000 0.248 116 G C 0.982 175.910 174.900 0.047 0.000 0.991 116 G CA 1.219 46.353 45.100 0.056 0.000 0.689 116 G HN 1.722 nan 8.290 nan 0.000 0.522 117 N N -0.523 118.202 118.700 0.043 0.000 2.424 117 N HA 0.086 4.827 4.740 0.001 0.000 0.178 117 N C 0.437 175.965 175.510 0.031 0.000 1.060 117 N CA 0.814 53.878 53.050 0.024 0.000 0.901 117 N CB 0.250 38.740 38.487 0.005 0.000 0.979 117 N HN 0.300 nan 8.380 nan 0.000 0.451 118 S N 0.184 115.914 115.700 0.051 0.000 2.552 118 S HA 0.364 4.835 4.470 0.001 0.000 0.314 118 S C -1.804 172.936 174.600 0.233 0.000 1.099 118 S CA -0.602 57.605 58.200 0.012 0.000 1.070 118 S CB 1.095 64.156 63.200 -0.232 0.000 0.998 118 S HN 0.352 nan 8.310 nan 0.000 0.474 119 Y N 1.701 122.057 120.300 0.093 0.000 2.421 119 Y HA 0.672 5.223 4.550 0.001 0.000 0.339 119 Y C -0.090 175.919 175.900 0.181 0.000 0.996 119 Y CA -0.489 57.704 58.100 0.156 0.000 1.046 119 Y CB 1.472 39.974 38.460 0.070 0.000 1.226 119 Y HN 0.739 nan 8.280 nan 0.000 0.445 120 G N 3.736 112.326 108.800 -0.350 0.000 2.605 120 G HA2 0.622 4.583 3.960 0.001 0.000 0.296 120 G HA3 0.622 4.583 3.960 0.001 0.000 0.296 120 G C -1.949 172.618 174.900 -0.554 0.000 1.304 120 G CA -0.761 44.185 45.100 -0.256 0.000 0.941 120 G HN 0.600 nan 8.290 nan 0.000 0.475 121 E N -1.037 118.979 120.200 -0.307 0.000 2.401 121 E HA 0.461 4.812 4.350 0.001 0.000 0.283 121 E C -2.339 174.175 176.600 -0.143 0.000 1.053 121 E CA -0.643 55.584 56.400 -0.289 0.000 0.842 121 E CB 2.794 32.323 29.700 -0.285 0.000 1.222 121 E HN 0.774 nan 8.360 nan 0.000 0.429 122 V N 2.944 122.766 119.914 -0.153 0.000 3.000 122 V HA 0.528 4.649 4.120 0.001 0.000 0.300 122 V C -1.871 174.178 176.094 -0.075 0.000 1.251 122 V CA -0.597 61.657 62.300 -0.078 0.000 0.972 122 V CB 2.136 33.926 31.823 -0.054 0.000 1.065 122 V HN 0.654 nan 8.190 nan 0.000 0.431 123 K N 4.240 124.643 120.400 0.006 0.000 2.182 123 K HA 0.820 5.141 4.320 0.001 0.000 0.262 123 K C -1.300 175.373 176.600 0.121 0.000 0.957 123 K CA -0.660 55.669 56.287 0.070 0.000 0.842 123 K CB 2.325 34.871 32.500 0.078 0.000 1.099 123 K HN 0.467 nan 8.250 nan 0.000 0.438 124 V N 2.635 122.679 119.914 0.217 0.000 2.555 124 V HA 0.300 4.421 4.120 0.001 0.000 0.302 124 V C -0.501 175.730 176.094 0.227 0.000 1.038 124 V CA -0.878 61.547 62.300 0.208 0.000 0.887 124 V CB 1.698 33.677 31.823 0.260 0.000 0.991 124 V HN 0.632 nan 8.190 nan 0.000 0.434 125 K N 3.766 124.255 120.400 0.149 0.000 2.263 125 K HA 0.591 4.912 4.320 0.001 0.000 0.272 125 K C -1.228 175.424 176.600 0.087 0.000 1.033 125 K CA -0.607 55.771 56.287 0.151 0.000 0.884 125 K CB 1.232 33.797 32.500 0.109 0.000 1.107 125 K HN 0.516 nan 8.250 nan 0.000 0.460 126 L N 6.058 127.343 121.223 0.103 0.000 2.317 126 L HA 0.490 4.831 4.340 0.001 0.000 0.281 126 L C -1.203 175.684 176.870 0.029 0.000 1.024 126 L CA -0.422 54.404 54.840 -0.024 0.000 0.810 126 L CB 1.241 43.169 42.059 -0.219 0.000 1.240 126 L HN 0.521 nan 8.230 nan 0.000 0.427 127 I N 6.743 127.302 120.570 -0.018 0.000 2.466 127 I HA 0.283 4.453 4.170 0.001 0.000 0.279 127 I C -0.395 175.701 176.117 -0.036 0.000 1.033 127 I CA -0.497 60.802 61.300 -0.002 0.000 1.123 127 I CB 1.272 39.276 38.000 0.007 0.000 1.237 127 I HN 0.229 nan 8.210 nan 0.000 0.460 128 V N 6.811 126.701 119.914 -0.040 0.000 2.607 128 V HA 0.438 4.559 4.120 0.001 0.000 0.289 128 V C 0.571 176.645 176.094 -0.032 0.000 1.053 128 V CA -0.319 61.945 62.300 -0.060 0.000 0.996 128 V CB 1.929 33.704 31.823 -0.080 0.000 0.995 128 V HN 0.473 nan 8.190 nan 0.000 0.476 129 L N 0.000 121.202 121.223 -0.036 0.000 2.949 129 L HA 0.000 4.341 4.340 0.001 0.000 0.249 129 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 129 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502