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_G 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 0.000 174.564 174.600 -0.060 0.000 1.055 28 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 28 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 29 V N 2.145 121.989 119.914 -0.116 0.000 2.834 29 V HA 0.799 4.917 4.120 -0.002 0.000 0.301 29 V C 0.135 176.256 176.094 0.045 0.000 1.066 29 V CA 0.156 62.365 62.300 -0.150 0.000 1.052 29 V CB 1.254 32.717 31.823 -0.599 0.000 1.021 29 V HN 0.330 nan 8.190 nan 0.000 0.480 30 T N 2.751 117.398 114.554 0.156 0.000 2.824 30 T HA 0.655 5.004 4.350 -0.002 0.000 0.282 30 T C -1.036 173.805 174.700 0.236 0.000 0.993 30 T CA -0.356 61.856 62.100 0.186 0.000 0.967 30 T CB 1.155 70.121 68.868 0.164 0.000 0.960 30 T HN 0.845 nan 8.240 nan 0.000 0.441 31 V N 7.916 127.931 119.914 0.167 0.000 2.498 31 V HA 0.459 4.578 4.120 -0.002 0.000 0.283 31 V C -0.239 175.896 176.094 0.069 0.000 1.015 31 V CA -0.795 61.551 62.300 0.077 0.000 0.867 31 V CB 0.832 32.655 31.823 -0.001 0.000 1.025 31 V HN 1.013 nan 8.190 nan 0.000 0.441 32 H N 1.620 120.721 119.070 0.050 0.000 2.906 32 H HA 0.808 5.362 4.556 -0.002 0.000 0.337 32 H C -1.231 174.124 175.328 0.045 0.000 1.257 32 H CA -0.858 55.211 56.048 0.035 0.000 1.192 32 H CB 2.345 32.130 29.762 0.038 0.000 1.912 32 H HN 0.445 nan 8.280 nan 0.000 0.573 33 S N -0.472 115.428 115.700 0.333 0.000 2.526 33 S HA 0.306 4.775 4.470 -0.002 0.000 0.293 33 S C 0.314 175.093 174.600 0.299 0.000 1.092 33 S CA -0.422 57.927 58.200 0.248 0.000 0.980 33 S CB 1.825 65.127 63.200 0.170 0.000 1.048 33 S HN 0.639 nan 8.310 nan 0.000 0.483 34 S N 2.610 118.443 115.700 0.222 0.000 2.406 34 S HA 0.072 4.540 4.470 -0.002 0.000 0.224 34 S C 0.566 175.222 174.600 0.093 0.000 1.030 34 S CA 0.535 58.826 58.200 0.151 0.000 0.958 34 S CB -0.155 63.117 63.200 0.119 0.000 0.811 34 S HN 0.753 nan 8.310 nan 0.000 0.489 35 E N 2.164 122.418 120.200 0.091 0.000 2.561 35 E HA 0.233 4.582 4.350 -0.002 0.000 0.225 35 E C -2.060 174.587 176.600 0.079 0.000 1.035 35 E CA -2.406 54.033 56.400 0.065 0.000 0.904 35 E CB 0.705 30.432 29.700 0.045 0.000 1.291 35 E HN 0.113 nan 8.360 nan 0.000 0.444 36 P HA -0.076 nan 4.420 nan 0.000 0.239 36 P C -0.635 176.711 177.300 0.077 0.000 1.184 36 P CA 0.625 63.777 63.100 0.087 0.000 0.760 36 P CB 0.306 32.050 31.700 0.073 0.000 0.884 37 E N -0.369 119.866 120.200 0.058 0.000 2.539 37 E HA 0.250 4.599 4.350 -0.002 0.000 0.332 37 E C -1.486 175.127 176.600 0.021 0.000 0.910 37 E CA -0.385 56.042 56.400 0.046 0.000 0.785 37 E CB 1.749 31.475 29.700 0.042 0.000 1.406 37 E HN -0.286 nan 8.360 nan 0.000 0.391 38 V N 3.628 123.544 119.914 0.003 0.000 2.617 38 V HA 0.573 4.692 4.120 -0.002 0.000 0.298 38 V C -0.071 176.003 176.094 -0.033 0.000 1.048 38 V CA -0.517 61.765 62.300 -0.029 0.000 0.964 38 V CB 1.572 33.351 31.823 -0.073 0.000 1.004 38 V HN 0.563 nan 8.190 nan 0.000 0.466 39 R N 4.394 124.872 120.500 -0.036 0.000 2.625 39 R HA 0.664 5.003 4.340 -0.002 0.000 0.286 39 R C -1.115 175.159 176.300 -0.043 0.000 1.406 39 R CA -0.300 55.781 56.100 -0.032 0.000 1.052 39 R CB 1.672 31.963 30.300 -0.015 0.000 1.203 39 R HN 0.700 nan 8.270 nan 0.000 0.502 40 I N 2.341 122.874 120.570 -0.062 0.000 2.647 40 I HA 0.535 4.704 4.170 -0.002 0.000 0.295 40 I C -2.595 173.486 176.117 -0.060 0.000 1.078 40 I CA -2.726 58.536 61.300 -0.064 0.000 1.048 40 I CB 3.033 40.981 38.000 -0.087 0.000 1.239 40 I HN 0.287 nan 8.210 nan 0.000 0.421 41 P HA 0.036 nan 4.420 nan 0.000 0.268 41 P C -0.896 176.376 177.300 -0.047 0.000 1.208 41 P CA -0.005 63.072 63.100 -0.039 0.000 0.777 41 P CB 0.437 32.120 31.700 -0.029 0.000 0.875 42 E N 2.306 122.482 120.200 -0.039 0.000 2.458 42 E HA -0.121 4.228 4.350 -0.002 0.000 0.264 42 E C 0.246 176.823 176.600 -0.038 0.000 1.097 42 E CA 0.175 56.551 56.400 -0.041 0.000 0.973 42 E CB -0.050 29.633 29.700 -0.028 0.000 0.963 42 E HN 0.424 nan 8.360 nan 0.000 0.451 43 N N 1.543 120.220 118.700 -0.038 0.000 2.714 43 N HA -0.196 4.543 4.740 -0.002 0.000 0.250 43 N C -1.232 174.262 175.510 -0.027 0.000 1.117 43 N CA 0.879 53.912 53.050 -0.028 0.000 0.719 43 N CB -1.184 37.291 38.487 -0.020 0.000 1.081 43 N HN 0.429 nan 8.380 nan 0.000 0.557 44 N N 0.039 118.715 118.700 -0.039 0.000 2.362 44 N HA 0.525 5.264 4.740 -0.002 0.000 0.299 44 N C -2.653 172.835 175.510 -0.037 0.000 1.170 44 N CA -1.141 51.888 53.050 -0.036 0.000 0.825 44 N CB 1.937 40.399 38.487 -0.042 0.000 1.299 44 N HN -0.118 nan 8.380 nan 0.000 0.502 45 P HA 0.313 nan 4.420 nan 0.000 0.282 45 P C -0.910 176.372 177.300 -0.030 0.000 1.249 45 P CA -0.339 62.759 63.100 -0.003 0.000 0.806 45 P CB 1.274 32.976 31.700 0.003 0.000 0.984 46 V N 2.063 121.964 119.914 -0.021 0.000 3.048 46 V HA 0.481 4.599 4.120 -0.002 0.000 0.303 46 V C -1.536 174.547 176.094 -0.018 0.000 1.214 46 V CA -0.802 61.457 62.300 -0.067 0.000 0.984 46 V CB 2.158 33.875 31.823 -0.177 0.000 1.054 46 V HN 0.427 nan 8.190 nan 0.000 0.430 47 K N 6.170 126.542 120.400 -0.046 0.000 2.323 47 K HA 0.629 4.948 4.320 -0.002 0.000 0.259 47 K C -1.577 174.976 176.600 -0.077 0.000 0.947 47 K CA -0.716 55.541 56.287 -0.050 0.000 0.819 47 K CB 1.550 34.021 32.500 -0.049 0.000 1.109 47 K HN 0.748 nan 8.250 nan 0.000 0.429 48 L N 4.166 125.312 121.223 -0.129 0.000 2.261 48 L HA 0.242 4.581 4.340 -0.002 0.000 0.289 48 L C 0.097 176.980 176.870 0.022 0.000 1.059 48 L CA -0.682 54.100 54.840 -0.096 0.000 0.816 48 L CB 1.308 43.210 42.059 -0.262 0.000 1.191 48 L HN 0.681 nan 8.230 nan 0.000 0.431 49 S N 1.739 117.509 115.700 0.117 0.000 2.475 49 S HA 0.383 4.851 4.470 -0.002 0.000 0.281 49 S C -0.431 174.322 174.600 0.255 0.000 1.198 49 S CA -0.768 57.525 58.200 0.154 0.000 1.063 49 S CB 1.458 64.702 63.200 0.073 0.000 0.972 49 S HN 0.654 nan 8.310 nan 0.000 0.486 50 c N 4.280 123.053 118.600 0.289 0.000 2.386 50 c HA 0.768 5.337 4.570 -0.002 0.000 0.318 50 c C 0.326 174.477 174.090 0.101 0.000 1.128 50 c CA -0.349 56.094 56.329 0.191 0.000 1.438 50 c CB -0.949 41.676 42.510 0.192 0.000 1.987 50 c HN 1.084 nan 8.230 nan 0.000 0.426 51 A N 6.045 128.835 122.820 -0.051 0.000 2.252 51 A HA 0.700 5.019 4.320 -0.002 0.000 0.309 51 A C -0.793 176.691 177.584 -0.167 0.000 1.285 51 A CA -0.301 51.644 52.037 -0.154 0.000 0.900 51 A CB 0.205 19.055 19.000 -0.250 0.000 1.157 51 A HN 1.111 nan 8.150 nan 0.000 0.536 52 Y N 0.549 120.753 120.300 -0.159 0.000 2.524 52 Y HA 0.847 5.396 4.550 -0.002 0.000 0.344 52 Y C -0.126 175.790 175.900 0.026 0.000 1.012 52 Y CA -1.399 56.644 58.100 -0.094 0.000 1.068 52 Y CB 1.597 39.936 38.460 -0.202 0.000 1.249 52 Y HN 0.532 nan 8.280 nan 0.000 0.468 53 S N 0.578 116.428 115.700 0.249 0.000 2.533 53 S HA 0.599 5.068 4.470 -0.002 0.000 0.271 53 S C 0.068 174.846 174.600 0.296 0.000 1.143 53 S CA -0.047 58.263 58.200 0.184 0.000 0.891 53 S CB 0.972 64.203 63.200 0.051 0.000 1.105 53 S HN 2.036 nan 8.310 nan 0.000 0.468 54 G N 2.096 111.019 108.800 0.206 0.000 2.205 54 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.180 54 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.180 54 G C -0.430 174.365 174.900 -0.175 0.000 1.004 54 G CA -0.255 44.830 45.100 -0.024 0.000 0.670 54 G HN 0.586 nan 8.290 nan 0.000 0.496 55 F N 1.079 121.105 119.950 0.128 0.000 2.470 55 F HA 0.662 5.187 4.527 -0.003 0.000 0.329 55 F C 1.393 177.261 175.800 0.114 0.000 1.072 55 F CA -0.141 57.937 58.000 0.130 0.000 0.989 55 F CB 2.114 41.226 39.000 0.187 0.000 1.193 55 F HN 0.086 nan 8.300 nan 0.000 0.481 56 S N -1.259 114.594 115.700 0.256 0.000 2.731 56 S HA 0.144 4.613 4.470 -0.002 0.000 0.244 56 S C 0.444 175.143 174.600 0.165 0.000 1.084 56 S CA 0.009 58.308 58.200 0.165 0.000 0.877 56 S CB 0.133 63.389 63.200 0.094 0.000 0.798 56 S HN 0.329 nan 8.310 nan 0.000 0.496 57 S N 3.774 119.575 115.700 0.169 0.000 2.139 57 S HA 0.448 4.917 4.470 -0.002 0.000 0.183 57 S C -2.804 171.878 174.600 0.136 0.000 1.473 57 S CA -1.020 57.257 58.200 0.128 0.000 1.263 57 S CB 1.129 64.382 63.200 0.089 0.000 1.170 57 S HN 0.480 nan 8.310 nan 0.000 0.430 58 P HA 0.357 nan 4.420 nan 0.000 0.277 58 P C -0.953 176.283 177.300 -0.107 0.000 1.240 58 P CA -0.612 62.476 63.100 -0.019 0.000 0.798 58 P CB 0.896 32.454 31.700 -0.237 0.000 0.979 59 R N 1.397 121.795 120.500 -0.170 0.000 2.388 59 R HA 0.476 4.815 4.340 -0.002 0.000 0.314 59 R C -0.605 175.555 176.300 -0.233 0.000 0.959 59 R CA -0.927 55.086 56.100 -0.146 0.000 0.851 59 R CB 1.585 31.847 30.300 -0.064 0.000 1.168 59 R HN 0.259 nan 8.270 nan 0.000 0.472 60 V N 2.386 122.161 119.914 -0.232 0.000 2.567 60 V HA 0.295 4.414 4.120 -0.002 0.000 0.289 60 V C 0.197 176.220 176.094 -0.119 0.000 1.049 60 V CA -0.321 61.851 62.300 -0.214 0.000 0.969 60 V CB 1.477 33.313 31.823 0.022 0.000 0.995 60 V HN 0.779 nan 8.190 nan 0.000 0.471 61 E N 3.042 123.150 120.200 -0.153 0.000 2.291 61 E HA 0.378 4.727 4.350 -0.002 0.000 0.276 61 E C -2.135 174.403 176.600 -0.104 0.000 0.896 61 E CA -0.639 55.739 56.400 -0.037 0.000 0.774 61 E CB 1.371 31.065 29.700 -0.011 0.000 1.227 61 E HN 0.592 nan 8.360 nan 0.000 0.413 62 W N 3.302 124.625 121.300 0.038 0.000 2.606 62 W HA 0.513 5.173 4.660 -0.001 0.000 0.332 62 W C -0.306 176.238 176.519 0.042 0.000 1.052 62 W CA -0.633 56.754 57.345 0.069 0.000 1.223 62 W CB 1.800 31.329 29.460 0.115 0.000 1.383 62 W HN 0.257 nan 8.180 nan 0.000 0.524 63 K N 2.939 123.505 120.400 0.277 0.000 2.471 63 K HA 0.352 4.671 4.320 -0.002 0.000 0.252 63 K C -1.307 175.355 176.600 0.103 0.000 0.938 63 K CA -1.068 55.303 56.287 0.140 0.000 0.796 63 K CB 2.140 34.677 32.500 0.062 0.000 1.161 63 K HN 0.265 nan 8.250 nan 0.000 0.425 64 F N 2.750 122.592 119.950 -0.181 0.000 2.384 64 F HA 0.283 4.809 4.527 -0.001 0.000 0.338 64 F C -0.314 175.343 175.800 -0.239 0.000 1.103 64 F CA -0.457 57.266 58.000 -0.462 0.000 1.157 64 F CB 0.840 39.593 39.000 -0.413 0.000 1.167 64 F HN 0.414 nan 8.300 nan 0.000 0.529 65 D N 4.944 124.826 120.400 -0.864 0.000 2.542 65 D HA 0.111 4.749 4.640 -0.002 0.000 0.252 65 D C -1.370 174.446 176.300 -0.808 0.000 1.222 65 D CA -0.194 53.388 54.000 -0.696 0.000 0.895 65 D CB 1.435 42.072 40.800 -0.272 0.000 1.207 65 D HN 0.706 nan 8.370 nan 0.000 0.558 66 Q N 2.602 121.922 119.800 -0.800 0.000 2.721 66 Q HA 0.449 4.787 4.340 -0.002 0.000 0.257 66 Q C 0.839 176.717 176.000 -0.203 0.000 1.070 66 Q CA -0.225 55.314 55.803 -0.440 0.000 0.910 66 Q CB 0.397 28.917 28.738 -0.363 0.000 1.163 66 Q HN 0.817 nan 8.270 nan 0.000 0.501 67 G N 3.481 112.198 108.800 -0.138 0.000 5.306 67 G HA2 -0.460 3.499 3.960 -0.002 0.000 0.318 67 G HA3 -0.460 3.499 3.960 -0.002 0.000 0.318 67 G C 0.426 175.276 174.900 -0.083 0.000 1.413 67 G CA 0.882 45.934 45.100 -0.079 0.000 0.981 67 G HN 0.719 nan 8.290 nan 0.000 0.788 68 D N -1.391 118.959 120.400 -0.083 0.000 2.473 68 D HA 0.308 4.947 4.640 -0.002 0.000 0.242 68 D C 0.867 177.118 176.300 -0.082 0.000 1.106 68 D CA 0.993 54.952 54.000 -0.068 0.000 0.854 68 D CB 0.003 40.778 40.800 -0.041 0.000 1.192 68 D HN 0.526 nan 8.370 nan 0.000 0.503 69 T N 0.987 115.479 114.554 -0.105 0.000 2.729 69 T HA 0.403 4.752 4.350 -0.002 0.000 0.296 69 T C -0.317 174.284 174.700 -0.165 0.000 0.928 69 T CA -0.177 61.865 62.100 -0.097 0.000 1.045 69 T CB 1.288 70.120 68.868 -0.059 0.000 0.902 69 T HN 0.006 nan 8.240 nan 0.000 0.500 70 T N 5.754 120.243 114.554 -0.108 0.000 2.829 70 T HA 0.531 4.880 4.350 -0.002 0.000 0.282 70 T C 0.134 174.815 174.700 -0.031 0.000 0.990 70 T CA -0.872 61.160 62.100 -0.113 0.000 1.028 70 T CB 0.806 69.630 68.868 -0.073 0.000 0.951 70 T HN 0.392 nan 8.240 nan 0.000 0.460 71 R N 2.022 122.530 120.500 0.013 0.000 2.686 71 R HA 0.435 4.773 4.340 -0.002 0.000 0.283 71 R C -1.093 175.257 176.300 0.083 0.000 0.978 71 R CA -0.925 55.243 56.100 0.113 0.000 0.897 71 R CB 2.259 32.730 30.300 0.285 0.000 1.192 71 R HN 0.491 nan 8.270 nan 0.000 0.457 72 L N 3.081 124.340 121.223 0.060 0.000 2.313 72 L HA 0.129 4.468 4.340 -0.002 0.000 0.282 72 L C 0.685 177.506 176.870 -0.082 0.000 1.092 72 L CA -0.088 54.773 54.840 0.035 0.000 0.831 72 L CB 1.328 43.422 42.059 0.057 0.000 1.159 72 L HN 0.513 nan 8.230 nan 0.000 0.442 73 V N 3.960 123.794 119.914 -0.133 0.000 2.690 73 V HA 0.013 4.132 4.120 -0.002 0.000 0.240 73 V C 0.370 176.372 176.094 -0.153 0.000 1.078 73 V CA 0.403 62.449 62.300 -0.423 0.000 1.102 73 V CB 1.075 32.704 31.823 -0.322 0.000 0.800 73 V HN 0.865 nan 8.190 nan 0.000 0.479 74 C N 1.205 120.542 119.300 0.061 0.000 2.783 74 C HA 0.747 5.206 4.460 -0.002 0.000 0.312 74 C C -1.675 173.374 174.990 0.098 0.000 1.182 74 C CA -0.992 58.052 59.018 0.043 0.000 1.432 74 C CB 0.894 28.732 27.740 0.163 0.000 1.933 74 C HN 0.598 nan 8.230 nan 0.000 0.473 75 Y N 3.815 124.075 120.300 -0.067 0.000 2.441 75 Y HA 0.588 5.137 4.550 -0.002 0.000 0.334 75 Y C 0.031 175.840 175.900 -0.151 0.000 1.061 75 Y CA -0.952 57.098 58.100 -0.083 0.000 1.032 75 Y CB 0.561 38.989 38.460 -0.054 0.000 1.266 75 Y HN 0.765 nan 8.280 nan 0.000 0.441 76 N N 3.414 122.054 118.700 -0.100 0.000 2.738 76 N HA -0.259 4.480 4.740 -0.002 0.000 0.249 76 N C -0.782 174.487 175.510 -0.402 0.000 1.047 76 N CA 1.189 54.136 53.050 -0.172 0.000 0.707 76 N CB -1.294 37.178 38.487 -0.026 0.000 0.937 76 N HN 0.949 nan 8.380 nan 0.000 0.545 77 N N -1.867 116.456 118.700 -0.627 0.000 2.721 77 N HA -0.242 4.497 4.740 -0.002 0.000 0.249 77 N C -0.193 174.583 175.510 -1.222 0.000 1.072 77 N CA 1.474 53.724 53.050 -1.334 0.000 0.710 77 N CB -0.728 37.388 38.487 -0.618 0.000 0.993 77 N HN 0.748 nan 8.380 nan 0.000 0.547 78 K N 0.566 120.410 120.400 -0.928 0.000 2.553 78 K HA 0.338 4.656 4.320 -0.002 0.000 0.250 78 K C -0.478 175.769 176.600 -0.587 0.000 0.953 78 K CA -0.696 55.197 56.287 -0.657 0.000 0.800 78 K CB 1.297 33.417 32.500 -0.634 0.000 1.243 78 K HN -0.110 nan 8.250 nan 0.000 0.435 79 I N 3.761 124.144 120.570 -0.311 0.000 2.634 79 I HA 0.012 4.181 4.170 -0.002 0.000 0.284 79 I C 1.383 177.417 176.117 -0.140 0.000 1.124 79 I CA 0.127 61.319 61.300 -0.179 0.000 1.417 79 I CB 0.852 38.810 38.000 -0.070 0.000 1.396 79 I HN 0.805 nan 8.210 nan 0.000 0.571 80 T N 2.441 116.986 114.554 -0.014 0.000 2.667 80 T HA 0.312 4.660 4.350 -0.002 0.000 0.305 80 T C 1.273 176.057 174.700 0.140 0.000 1.022 80 T CA 0.006 62.202 62.100 0.160 0.000 0.995 80 T CB 0.733 69.736 68.868 0.225 0.000 1.026 80 T HN 0.639 nan 8.240 nan 0.000 0.527 81 A N 1.112 124.027 122.820 0.158 0.000 1.855 81 A HA 0.000 4.319 4.320 -0.002 0.000 0.215 81 A C 2.585 180.244 177.584 0.125 0.000 1.191 81 A CA 1.799 53.904 52.037 0.114 0.000 0.613 81 A CB -1.513 17.544 19.000 0.095 0.000 0.829 81 A HN 1.211 nan 8.150 nan 0.000 0.442 82 S N -2.124 113.680 115.700 0.172 0.000 2.520 82 S HA -0.148 4.321 4.470 -0.002 0.000 0.249 82 S C 1.142 175.816 174.600 0.124 0.000 0.983 82 S CA 1.605 59.902 58.200 0.162 0.000 0.958 82 S CB -0.515 62.820 63.200 0.226 0.000 0.750 82 S HN 0.604 nan 8.310 nan 0.000 0.527 83 Y N 0.099 120.398 120.300 -0.003 0.000 2.425 83 Y HA 0.372 4.921 4.550 -0.002 0.000 0.261 83 Y C 1.945 177.799 175.900 -0.077 0.000 1.084 83 Y CA -0.806 57.264 58.100 -0.050 0.000 1.248 83 Y CB -0.093 38.322 38.460 -0.075 0.000 1.270 83 Y HN 0.241 nan 8.280 nan 0.000 0.524 84 E N 1.373 121.631 120.200 0.097 0.000 2.169 84 E HA -0.301 4.048 4.350 -0.002 0.000 0.202 84 E C 0.839 177.437 176.600 -0.005 0.000 1.016 84 E CA 2.190 58.607 56.400 0.028 0.000 0.817 84 E CB 0.011 29.726 29.700 0.025 0.000 0.736 84 E HN 0.665 nan 8.360 nan 0.000 0.462 85 D N -0.824 119.568 120.400 -0.013 0.000 2.363 85 D HA -0.152 4.487 4.640 -0.002 0.000 0.220 85 D C 1.149 177.423 176.300 -0.042 0.000 0.994 85 D CA 0.573 54.557 54.000 -0.027 0.000 0.890 85 D CB -0.035 40.749 40.800 -0.027 0.000 0.906 85 D HN 0.228 nan 8.370 nan 0.000 0.530 86 R N -0.270 120.192 120.500 -0.062 0.000 2.470 86 R HA 0.400 4.739 4.340 -0.002 0.000 0.354 86 R C -1.645 174.561 176.300 -0.156 0.000 1.058 86 R CA -0.433 55.622 56.100 -0.075 0.000 1.183 86 R CB 0.025 30.291 30.300 -0.057 0.000 1.398 86 R HN 0.030 nan 8.270 nan 0.000 0.679 87 V N 1.132 120.939 119.914 -0.178 0.000 2.781 87 V HA 0.238 4.357 4.120 -0.002 0.000 0.289 87 V C -0.382 175.601 176.094 -0.185 0.000 1.275 87 V CA -0.414 61.687 62.300 -0.331 0.000 0.936 87 V CB 2.001 33.560 31.823 -0.439 0.000 1.074 87 V HN 0.466 nan 8.190 nan 0.000 0.444 88 T N 1.777 116.235 114.554 -0.161 0.000 2.925 88 T HA 0.815 5.164 4.350 -0.002 0.000 0.285 88 T C -0.671 173.998 174.700 -0.051 0.000 1.021 88 T CA -0.494 61.562 62.100 -0.073 0.000 1.042 88 T CB 2.005 70.839 68.868 -0.057 0.000 1.037 88 T HN 0.459 nan 8.240 nan 0.000 0.481 89 F N 2.051 121.929 119.950 -0.120 0.000 2.378 89 F HA 0.801 5.327 4.527 -0.002 0.000 0.325 89 F C -1.051 174.721 175.800 -0.046 0.000 1.097 89 F CA -1.401 56.543 58.000 -0.093 0.000 1.079 89 F CB 0.791 39.747 39.000 -0.072 0.000 1.240 89 F HN 0.619 nan 8.300 nan 0.000 0.519 90 L N 4.738 125.112 121.223 -1.414 0.000 2.591 90 L HA 0.239 4.577 4.340 -0.002 0.000 0.257 90 L C -2.131 174.093 176.870 -1.076 0.000 0.935 90 L CA -1.599 52.687 54.840 -0.924 0.000 0.873 90 L CB 2.551 44.367 42.059 -0.405 0.000 1.397 90 L HN 0.351 nan 8.230 nan 0.000 0.414 91 P HA -0.121 nan 4.420 nan 0.000 0.226 91 P C 0.959 178.253 177.300 -0.010 0.000 1.146 91 P CA 1.119 64.166 63.100 -0.088 0.000 0.773 91 P CB 0.088 31.802 31.700 0.024 0.000 0.772 92 T N -5.525 108.953 114.554 -0.127 0.000 3.092 92 T HA 0.543 4.892 4.350 -0.002 0.000 0.258 92 T C 0.682 175.390 174.700 0.014 0.000 1.031 92 T CA 0.015 62.086 62.100 -0.049 0.000 0.925 92 T CB 0.085 68.904 68.868 -0.080 0.000 1.036 92 T HN 0.202 nan 8.240 nan 0.000 0.544 93 G N 1.760 110.552 108.800 -0.014 0.000 2.334 93 G HA2 0.257 4.216 3.960 -0.002 0.000 0.566 93 G HA3 0.257 4.216 3.960 -0.002 0.000 0.566 93 G C -0.997 173.762 174.900 -0.234 0.000 1.413 93 G CA -0.715 44.416 45.100 0.052 0.000 0.993 93 G HN 0.831 nan 8.290 nan 0.000 0.642 94 I N -0.829 119.467 120.570 -0.458 0.000 2.440 94 I HA 0.848 5.017 4.170 -0.002 0.000 0.294 94 I C 0.465 176.404 176.117 -0.296 0.000 0.995 94 I CA -0.302 60.725 61.300 -0.455 0.000 1.306 94 I CB 1.938 39.523 38.000 -0.692 0.000 1.407 94 I HN 0.826 nan 8.210 nan 0.000 0.501 95 T N 2.106 116.535 114.554 -0.208 0.000 2.863 95 T HA 0.630 4.978 4.350 -0.002 0.000 0.285 95 T C -0.768 173.899 174.700 -0.055 0.000 1.009 95 T CA -0.507 61.559 62.100 -0.056 0.000 0.989 95 T CB 1.337 70.169 68.868 -0.059 0.000 1.004 95 T HN 0.385 nan 8.240 nan 0.000 0.455 96 F N 1.817 121.693 119.950 -0.124 0.000 2.399 96 F HA 0.509 5.035 4.527 -0.003 0.000 0.334 96 F C 1.764 177.521 175.800 -0.070 0.000 1.097 96 F CA -1.289 56.658 58.000 -0.087 0.000 1.076 96 F CB 1.655 40.596 39.000 -0.098 0.000 1.162 96 F HN 0.649 nan 8.300 nan 0.000 0.495 97 K N 0.378 120.836 120.400 0.097 0.000 2.057 97 K HA -0.004 4.315 4.320 -0.002 0.000 0.206 97 K C 0.354 176.988 176.600 0.057 0.000 1.050 97 K CA 1.105 57.419 56.287 0.045 0.000 0.935 97 K CB 0.038 32.545 32.500 0.011 0.000 0.715 97 K HN 0.446 nan 8.250 nan 0.000 0.439 98 S N -0.006 115.748 115.700 0.090 0.000 2.542 98 S HA 0.336 4.805 4.470 -0.002 0.000 0.276 98 S C -1.221 173.412 174.600 0.055 0.000 1.148 98 S CA -0.954 57.273 58.200 0.046 0.000 0.886 98 S CB 1.439 64.648 63.200 0.016 0.000 1.109 98 S HN 0.089 nan 8.310 nan 0.000 0.458 99 V N 1.618 121.513 119.914 -0.032 0.000 3.096 99 V HA 1.039 5.158 4.120 -0.002 0.000 0.319 99 V C -0.115 175.933 176.094 -0.076 0.000 1.103 99 V CA -0.039 62.199 62.300 -0.104 0.000 1.016 99 V CB 1.352 33.005 31.823 -0.284 0.000 1.090 99 V HN 1.162 nan 8.190 nan 0.000 0.449 100 T N -0.688 113.817 114.554 -0.081 0.000 2.841 100 T HA 0.494 4.843 4.350 -0.002 0.000 0.296 100 T C 0.720 175.394 174.700 -0.044 0.000 1.166 100 T CA -0.532 61.538 62.100 -0.049 0.000 1.007 100 T CB 1.859 70.709 68.868 -0.029 0.000 1.253 100 T HN 0.909 nan 8.240 nan 0.000 0.511 101 R N 0.710 121.200 120.500 -0.017 0.000 2.241 101 R HA -0.041 4.298 4.340 -0.002 0.000 0.224 101 R C 1.175 177.498 176.300 0.037 0.000 1.101 101 R CA 0.892 56.996 56.100 0.007 0.000 0.995 101 R CB -0.497 29.813 30.300 0.017 0.000 0.870 101 R HN 0.662 nan 8.270 nan 0.000 0.463 102 E N 1.627 121.842 120.200 0.026 0.000 2.209 102 E HA -0.148 4.201 4.350 -0.002 0.000 0.196 102 E C 0.539 177.179 176.600 0.067 0.000 0.993 102 E CA 1.022 57.456 56.400 0.056 0.000 0.819 102 E CB -0.049 29.664 29.700 0.021 0.000 0.745 102 E HN 0.501 nan 8.360 nan 0.000 0.477 103 D N 0.850 121.234 120.400 -0.027 0.000 2.342 103 D HA 0.019 4.658 4.640 -0.002 0.000 0.221 103 D C -0.038 176.319 176.300 0.095 0.000 1.101 103 D CA 0.171 54.080 54.000 -0.151 0.000 0.837 103 D CB 0.228 40.909 40.800 -0.198 0.000 0.938 103 D HN -0.066 nan 8.370 nan 0.000 0.508 104 T N 0.951 115.626 114.554 0.203 0.000 2.834 104 T HA 0.499 4.848 4.350 -0.002 0.000 0.298 104 T C 0.707 175.696 174.700 0.483 0.000 0.966 104 T CA -0.120 62.135 62.100 0.258 0.000 1.141 104 T CB 1.568 70.525 68.868 0.149 0.000 0.905 104 T HN 0.263 nan 8.240 nan 0.000 0.535 105 G N 1.860 110.980 108.800 0.534 0.000 2.325 105 G HA2 0.412 4.371 3.960 -0.002 0.000 0.295 105 G HA3 0.412 4.371 3.960 -0.002 0.000 0.295 105 G C -1.181 173.989 174.900 0.450 0.000 1.274 105 G CA -0.837 44.536 45.100 0.455 0.000 0.857 105 G HN 0.506 nan 8.290 nan 0.000 0.499 106 T N 1.476 116.180 114.554 0.250 0.000 2.853 106 T HA 0.500 4.849 4.350 -0.002 0.000 0.317 106 T C -1.166 173.704 174.700 0.283 0.000 1.059 106 T CA 0.048 62.309 62.100 0.268 0.000 0.954 106 T CB 0.108 69.048 68.868 0.121 0.000 0.994 106 T HN 0.306 nan 8.240 nan 0.000 0.479 107 Y N 2.310 122.790 120.300 0.300 0.000 2.365 107 Y HA 0.321 4.870 4.550 -0.002 0.000 0.340 107 Y C 1.266 177.367 175.900 0.335 0.000 1.016 107 Y CA -0.803 57.541 58.100 0.406 0.000 1.196 107 Y CB 0.432 39.196 38.460 0.506 0.000 1.167 107 Y HN 0.420 nan 8.280 nan 0.000 0.509 108 T N 3.232 117.968 114.554 0.304 0.000 2.767 108 T HA 0.283 4.632 4.350 -0.002 0.000 0.284 108 T C -0.574 174.043 174.700 -0.137 0.000 0.973 108 T CA -0.570 61.581 62.100 0.085 0.000 0.996 108 T CB 0.533 69.421 68.868 0.034 0.000 0.927 108 T HN 0.776 nan 8.240 nan 0.000 0.456 109 c N 6.802 125.087 118.600 -0.525 0.000 2.303 109 c HA 0.779 5.348 4.570 -0.002 0.000 0.326 109 c C -0.384 173.332 174.090 -0.625 0.000 1.285 109 c CA -0.780 54.884 56.329 -1.109 0.000 1.675 109 c CB -1.374 39.977 42.510 -1.930 0.000 2.289 109 c HN 0.919 nan 8.230 nan 0.000 0.512 110 M N 5.770 125.054 119.600 -0.527 0.000 2.393 110 M HA 0.560 5.039 4.480 -0.002 0.000 0.316 110 M C -0.934 175.074 176.300 -0.487 0.000 1.087 110 M CA -0.506 54.532 55.300 -0.436 0.000 0.937 110 M CB 2.137 34.610 32.600 -0.211 0.000 1.668 110 M HN 0.361 nan 8.290 nan 0.000 0.438 111 V N 1.532 121.081 119.914 -0.608 0.000 2.409 111 V HA 0.453 4.571 4.120 -0.002 0.000 0.290 111 V C -0.588 175.208 176.094 -0.496 0.000 1.017 111 V CA -0.489 61.400 62.300 -0.684 0.000 0.841 111 V CB 1.620 32.812 31.823 -1.052 0.000 1.003 111 V HN 0.918 nan 8.190 nan 0.000 0.426 112 S N 3.071 118.641 115.700 -0.217 0.000 2.549 112 S HA 0.668 5.137 4.470 -0.002 0.000 0.297 112 S C -0.328 174.382 174.600 0.183 0.000 1.115 112 S CA -0.448 57.833 58.200 0.136 0.000 1.059 112 S CB 1.914 65.255 63.200 0.235 0.000 1.046 112 S HN 0.854 nan 8.310 nan 0.000 0.506 113 E N 1.613 122.037 120.200 0.374 0.000 2.602 113 E HA 0.294 4.643 4.350 -0.002 0.000 0.255 113 E C -0.666 176.035 176.600 0.168 0.000 1.268 113 E CA -0.278 56.326 56.400 0.339 0.000 1.007 113 E CB 0.411 30.255 29.700 0.239 0.000 1.208 113 E HN 0.522 nan 8.360 nan 0.000 0.584 114 E N -0.177 120.100 120.200 0.127 0.000 2.194 114 E HA 0.363 4.711 4.350 -0.002 0.000 0.284 114 E C 0.149 176.786 176.600 0.063 0.000 1.035 114 E CA 0.638 57.086 56.400 0.080 0.000 0.836 114 E CB 0.908 30.648 29.700 0.066 0.000 1.070 114 E HN 0.761 nan 8.360 nan 0.000 0.401 115 G N 2.624 111.455 108.800 0.052 0.000 2.278 115 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.210 115 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.210 115 G C 0.868 175.792 174.900 0.040 0.000 1.000 115 G CA 0.059 45.181 45.100 0.037 0.000 0.635 115 G HN 1.082 nan 8.290 nan 0.000 0.495 116 G N 0.648 109.488 108.800 0.066 0.000 2.153 116 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.252 116 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.252 116 G C 1.004 175.944 174.900 0.066 0.000 0.994 116 G CA 1.209 46.355 45.100 0.077 0.000 0.698 116 G HN 1.695 nan 8.290 nan 0.000 0.521 117 N N -0.465 118.269 118.700 0.055 0.000 2.416 117 N HA 0.065 4.803 4.740 -0.002 0.000 0.177 117 N C 0.479 176.014 175.510 0.042 0.000 1.036 117 N CA 0.860 53.930 53.050 0.033 0.000 0.901 117 N CB 0.179 38.673 38.487 0.011 0.000 0.976 117 N HN 0.316 nan 8.380 nan 0.000 0.444 118 S N 0.160 115.898 115.700 0.063 0.000 2.530 118 S HA 0.356 4.825 4.470 -0.002 0.000 0.322 118 S C -1.705 173.047 174.600 0.254 0.000 1.085 118 S CA -0.617 57.599 58.200 0.027 0.000 1.096 118 S CB 1.020 64.084 63.200 -0.225 0.000 0.988 118 S HN 0.362 nan 8.310 nan 0.000 0.466 119 Y N 1.758 122.124 120.300 0.110 0.000 2.421 119 Y HA 0.653 5.202 4.550 -0.001 0.000 0.339 119 Y C -0.057 175.948 175.900 0.175 0.000 0.996 119 Y CA -0.424 57.772 58.100 0.160 0.000 1.046 119 Y CB 1.358 39.859 38.460 0.069 0.000 1.226 119 Y HN 0.743 nan 8.280 nan 0.000 0.445 120 G N 3.704 112.270 108.800 -0.390 0.000 2.569 120 G HA2 0.627 4.586 3.960 -0.002 0.000 0.300 120 G HA3 0.627 4.586 3.960 -0.002 0.000 0.300 120 G C -1.915 172.634 174.900 -0.586 0.000 1.269 120 G CA -0.764 44.176 45.100 -0.267 0.000 0.959 120 G HN 0.591 nan 8.290 nan 0.000 0.478 121 E N -1.107 118.916 120.200 -0.296 0.000 2.431 121 E HA 0.441 4.790 4.350 -0.002 0.000 0.287 121 E C -2.330 174.198 176.600 -0.120 0.000 1.032 121 E CA -0.626 55.615 56.400 -0.264 0.000 0.839 121 E CB 2.781 32.364 29.700 -0.196 0.000 1.218 121 E HN 0.719 nan 8.360 nan 0.000 0.424 122 V N 3.277 123.111 119.914 -0.134 0.000 3.000 122 V HA 0.522 4.640 4.120 -0.002 0.000 0.300 122 V C -1.786 174.283 176.094 -0.042 0.000 1.251 122 V CA -0.600 61.670 62.300 -0.050 0.000 0.972 122 V CB 2.108 33.924 31.823 -0.011 0.000 1.065 122 V HN 0.647 nan 8.190 nan 0.000 0.431 123 K N 4.178 124.598 120.400 0.033 0.000 2.138 123 K HA 0.817 5.135 4.320 -0.002 0.000 0.263 123 K C -1.282 175.408 176.600 0.150 0.000 0.965 123 K CA -0.639 55.704 56.287 0.093 0.000 0.868 123 K CB 2.246 34.798 32.500 0.087 0.000 1.083 123 K HN 0.482 nan 8.250 nan 0.000 0.443 124 V N 2.681 122.743 119.914 0.247 0.000 2.540 124 V HA 0.300 4.419 4.120 -0.002 0.000 0.302 124 V C -0.555 175.692 176.094 0.255 0.000 1.035 124 V CA -0.890 61.556 62.300 0.243 0.000 0.873 124 V CB 1.715 33.719 31.823 0.303 0.000 0.992 124 V HN 0.633 nan 8.190 nan 0.000 0.428 125 K N 3.760 124.263 120.400 0.172 0.000 2.263 125 K HA 0.612 4.931 4.320 -0.002 0.000 0.272 125 K C -1.253 175.414 176.600 0.111 0.000 1.033 125 K CA -0.621 55.769 56.287 0.170 0.000 0.884 125 K CB 1.321 33.893 32.500 0.120 0.000 1.107 125 K HN 0.530 nan 8.250 nan 0.000 0.460 126 L N 5.965 127.267 121.223 0.132 0.000 2.317 126 L HA 0.494 4.833 4.340 -0.002 0.000 0.281 126 L C -1.199 175.699 176.870 0.048 0.000 1.024 126 L CA -0.423 54.419 54.840 0.004 0.000 0.810 126 L CB 1.218 43.166 42.059 -0.185 0.000 1.240 126 L HN 0.518 nan 8.230 nan 0.000 0.427 127 I N 6.752 127.320 120.570 -0.003 0.000 2.466 127 I HA 0.229 4.397 4.170 -0.002 0.000 0.279 127 I C -0.523 175.579 176.117 -0.025 0.000 1.033 127 I CA -0.534 60.772 61.300 0.010 0.000 1.123 127 I CB 1.367 39.377 38.000 0.016 0.000 1.237 127 I HN 0.210 nan 8.210 nan 0.000 0.460 128 V N 7.088 126.984 119.914 -0.029 0.000 2.387 128 V HA 0.254 4.372 4.120 -0.002 0.000 0.260 128 V C 0.754 176.832 176.094 -0.026 0.000 1.054 128 V CA -0.119 62.150 62.300 -0.052 0.000 0.967 128 V CB 0.710 32.491 31.823 -0.069 0.000 1.036 128 V HN 0.465 nan 8.190 nan 0.000 0.481 129 L N 0.000 121.206 121.223 -0.028 0.000 2.949 129 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 129 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 129 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502