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 2wb1_1_Z DATA FIRST_RESID 9 DATA SEQUENCE IDPRIHYLVP KHEVLSIDEA YKILKELGIR PEQLPWIRAS DPVARSINAK DATA SEQUENCE PGDIIRIIRK SQLYGEVVSY RYVI 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 9 I HA 0.000 nan 4.170 nan 0.000 0.000 9 I C 0.000 176.129 176.117 0.020 0.000 0.000 9 I CA 0.000 61.305 61.300 0.008 0.000 0.000 9 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 10 D N 7.425 127.846 120.400 0.034 0.000 4.075 10 D HA -0.119 4.521 4.640 0.000 0.000 0.228 10 D C -2.248 174.130 176.300 0.131 0.000 1.057 10 D CA 0.516 54.559 54.000 0.072 0.000 1.199 10 D CB 0.311 41.160 40.800 0.082 0.000 0.777 10 D HN 0.375 nan 8.370 nan 0.000 0.388 11 P HA 0.327 nan 4.420 nan 0.000 0.209 11 P C 0.040 177.379 177.300 0.065 0.000 1.872 11 P CA -0.512 62.671 63.100 0.138 0.000 1.020 11 P CB 0.448 32.178 31.700 0.051 0.000 1.813 12 R N 0.404 120.907 120.500 0.006 0.000 2.596 12 R HA 0.361 4.701 4.340 0.000 0.000 0.216 12 R C 0.521 176.364 176.300 -0.762 0.000 1.348 12 R CA -1.445 54.469 56.100 -0.311 0.000 1.009 12 R CB -0.531 29.648 30.300 -0.202 0.000 1.947 12 R HN 0.133 nan 8.270 nan 0.000 0.526 13 I N 3.578 123.796 120.570 -0.587 0.000 3.289 13 I HA -0.161 4.009 4.170 0.000 0.000 0.295 13 I C -0.619 175.235 176.117 -0.439 0.000 1.170 13 I CA 0.958 62.029 61.300 -0.382 0.000 1.643 13 I CB -0.721 37.180 38.000 -0.165 0.000 1.567 13 I HN 0.223 nan 8.210 nan 0.000 0.760 14 H N 7.392 126.502 119.070 0.068 0.000 2.761 14 H HA 0.151 4.707 4.556 0.000 0.000 0.263 14 H C 0.182 175.619 175.328 0.182 0.000 1.292 14 H CA -0.398 55.709 56.048 0.097 0.000 1.540 14 H CB 0.088 29.893 29.762 0.072 0.000 1.569 14 H HN 0.635 nan 8.280 nan 0.000 0.510 15 Y N 1.677 122.038 120.300 0.101 0.000 2.747 15 Y HA -0.472 4.078 4.550 0.000 0.000 0.477 15 Y C 0.359 176.282 175.900 0.038 0.000 1.168 15 Y CA 2.657 60.793 58.100 0.060 0.000 2.775 15 Y CB -1.383 37.112 38.460 0.058 0.000 1.067 15 Y HN 0.364 nan 8.280 nan 0.000 0.583 16 L N -0.182 120.980 121.223 -0.100 0.000 2.445 16 L HA 0.389 4.729 4.340 0.000 0.000 0.207 16 L C 1.060 177.873 176.870 -0.095 0.000 1.053 16 L CA 1.013 55.707 54.840 -0.243 0.000 0.841 16 L CB -0.220 41.696 42.059 -0.238 0.000 1.074 16 L HN 0.180 nan 8.230 nan 0.000 0.479 17 V N 3.996 123.894 119.914 -0.026 0.000 2.470 17 V HA 0.302 4.422 4.120 0.000 0.000 0.276 17 V C -2.041 174.061 176.094 0.014 0.000 1.040 17 V CA -1.644 60.662 62.300 0.010 0.000 1.008 17 V CB 0.656 32.490 31.823 0.017 0.000 0.990 17 V HN 0.010 nan 8.190 nan 0.000 0.477 18 P HA 0.286 nan 4.420 nan 0.000 0.278 18 P C -1.153 176.202 177.300 0.091 0.000 1.258 18 P CA -0.659 62.449 63.100 0.012 0.000 0.811 18 P CB 0.770 32.437 31.700 -0.055 0.000 1.063 19 K N 1.772 122.190 120.400 0.030 0.000 2.349 19 K HA 0.180 4.500 4.320 0.000 0.000 0.289 19 K C -0.177 176.462 176.600 0.066 0.000 1.064 19 K CA -0.192 56.141 56.287 0.076 0.000 0.947 19 K CB -0.116 32.396 32.500 0.019 0.000 1.007 19 K HN 0.547 nan 8.250 nan 0.000 0.478 20 H N 1.546 120.606 119.070 -0.016 0.000 2.502 20 H HA 0.243 4.799 4.556 0.000 0.000 0.327 20 H C -0.306 175.028 175.328 0.011 0.000 1.099 20 H CA -0.114 55.936 56.048 0.003 0.000 1.323 20 H CB 0.996 30.762 29.762 0.007 0.000 1.450 20 H HN 0.445 nan 8.280 nan 0.000 0.502 21 E N 1.441 121.715 120.200 0.123 0.000 2.272 21 E HA 0.376 4.726 4.350 0.000 0.000 0.269 21 E C -0.772 175.884 176.600 0.094 0.000 0.877 21 E CA -0.937 55.517 56.400 0.090 0.000 0.755 21 E CB 2.640 32.377 29.700 0.062 0.000 1.192 21 E HN 0.261 nan 8.360 nan 0.000 0.422 22 V N 2.387 122.345 119.914 0.072 0.000 2.953 22 V HA 0.324 4.444 4.120 0.000 0.000 0.304 22 V C 0.076 176.204 176.094 0.056 0.000 1.073 22 V CA -0.609 61.728 62.300 0.062 0.000 1.064 22 V CB 0.444 32.291 31.823 0.040 0.000 1.047 22 V HN 0.511 nan 8.190 nan 0.000 0.478 23 L N 1.675 122.929 121.223 0.051 0.000 2.341 23 L HA 0.426 4.766 4.340 0.000 0.000 0.278 23 L C 0.397 177.287 176.870 0.032 0.000 1.005 23 L CA -0.195 54.670 54.840 0.043 0.000 0.818 23 L CB 1.993 44.075 42.059 0.038 0.000 1.259 23 L HN 0.669 nan 8.230 nan 0.000 0.418 24 S N 3.056 118.774 115.700 0.030 0.000 2.546 24 S HA 0.059 4.529 4.470 0.000 0.000 0.290 24 S C 1.711 176.330 174.600 0.032 0.000 1.290 24 S CA -0.597 57.618 58.200 0.025 0.000 1.069 24 S CB 0.500 63.714 63.200 0.023 0.000 0.846 24 S HN 0.391 nan 8.310 nan 0.000 0.495 25 I N 2.610 123.197 120.570 0.028 0.000 2.290 25 I HA -0.259 3.911 4.170 0.000 0.000 0.253 25 I C 1.962 178.112 176.117 0.055 0.000 1.112 25 I CA 1.495 62.819 61.300 0.039 0.000 1.377 25 I CB -1.309 36.703 38.000 0.018 0.000 1.060 25 I HN 0.652 nan 8.210 nan 0.000 0.428 26 D N 0.940 121.360 120.400 0.034 0.000 2.078 26 D HA -0.213 4.427 4.640 0.000 0.000 0.193 26 D C 1.958 178.310 176.300 0.086 0.000 0.990 26 D CA 1.883 55.906 54.000 0.039 0.000 0.827 26 D CB -0.094 40.715 40.800 0.015 0.000 0.975 26 D HN 0.652 nan 8.370 nan 0.000 0.451 27 E N 1.063 121.299 120.200 0.060 0.000 2.299 27 E HA 0.077 4.427 4.350 0.000 0.000 0.193 27 E C 1.968 178.587 176.600 0.032 0.000 0.998 27 E CA 0.639 57.071 56.400 0.052 0.000 0.851 27 E CB -0.025 29.697 29.700 0.036 0.000 0.795 27 E HN 0.119 nan 8.360 nan 0.000 0.492 28 A N 0.951 123.792 122.820 0.034 0.000 1.969 28 A HA -0.149 4.171 4.320 0.000 0.000 0.218 28 A C 1.992 179.585 177.584 0.016 0.000 1.169 28 A CA 1.144 53.177 52.037 -0.006 0.000 0.635 28 A CB -0.834 18.176 19.000 0.017 0.000 0.810 28 A HN 0.485 nan 8.150 nan 0.000 0.445 29 Y N 0.580 120.858 120.300 -0.036 0.000 2.145 29 Y HA -0.203 4.348 4.550 0.000 0.000 0.286 29 Y C 2.246 178.125 175.900 -0.035 0.000 1.145 29 Y CA 2.359 60.443 58.100 -0.028 0.000 1.148 29 Y CB -0.236 38.215 38.460 -0.016 0.000 0.981 29 Y HN 0.246 nan 8.280 nan 0.000 0.507 30 K N 0.009 120.409 120.400 -0.000 0.000 2.362 30 K HA -0.106 4.214 4.320 0.000 0.000 0.200 30 K C 1.811 178.331 176.600 -0.133 0.000 1.046 30 K CA 1.208 57.448 56.287 -0.079 0.000 0.952 30 K CB -0.204 32.316 32.500 0.034 0.000 0.753 30 K HN 0.444 nan 8.250 nan 0.000 0.466 31 I N 0.344 120.829 120.570 -0.142 0.000 2.206 31 I HA -0.243 3.927 4.170 0.000 0.000 0.239 31 I C 1.796 177.799 176.117 -0.191 0.000 1.078 31 I CA 0.965 62.156 61.300 -0.182 0.000 1.367 31 I CB -0.120 37.692 38.000 -0.314 0.000 1.078 31 I HN 0.082 nan 8.210 nan 0.000 0.413 32 L N 0.684 121.784 121.223 -0.204 0.000 2.456 32 L HA -0.139 4.201 4.340 0.000 0.000 0.224 32 L C 2.409 179.155 176.870 -0.206 0.000 1.148 32 L CA 0.917 55.653 54.840 -0.174 0.000 0.825 32 L CB -0.397 41.585 42.059 -0.129 0.000 0.937 32 L HN 0.235 nan 8.230 nan 0.000 0.450 33 K N -0.324 119.897 120.400 -0.299 0.000 2.202 33 K HA -0.070 4.250 4.320 0.000 0.000 0.201 33 K C 1.931 178.432 176.600 -0.165 0.000 1.051 33 K CA 0.391 56.505 56.287 -0.288 0.000 0.977 33 K CB 0.333 32.551 32.500 -0.470 0.000 0.792 33 K HN 0.126 nan 8.250 nan 0.000 0.469 34 E N 0.971 121.087 120.200 -0.140 0.000 2.107 34 E HA -0.096 4.254 4.350 0.000 0.000 0.191 34 E C 1.970 178.538 176.600 -0.054 0.000 0.982 34 E CA 0.718 57.071 56.400 -0.078 0.000 0.809 34 E CB 0.109 29.775 29.700 -0.057 0.000 0.756 34 E HN 0.311 nan 8.360 nan 0.000 0.459 35 L N -0.262 120.925 121.223 -0.060 0.000 2.291 35 L HA -0.003 4.337 4.340 0.000 0.000 0.214 35 L C 1.143 177.989 176.870 -0.041 0.000 1.120 35 L CA 0.582 55.401 54.840 -0.034 0.000 0.799 35 L CB -0.370 41.674 42.059 -0.025 0.000 0.925 35 L HN 0.198 nan 8.230 nan 0.000 0.446 36 G N 1.992 110.753 108.800 -0.065 0.000 2.359 36 G HA2 -0.273 3.687 3.960 0.000 0.000 0.298 36 G HA3 -0.273 3.687 3.960 0.000 0.000 0.298 36 G C -0.158 174.713 174.900 -0.047 0.000 1.030 36 G CA 0.679 45.743 45.100 -0.060 0.000 1.149 36 G HN 0.517 nan 8.290 nan 0.000 0.512 37 I N -3.596 116.941 120.570 -0.055 0.000 2.994 37 I HA 0.759 4.929 4.170 0.000 0.000 0.306 37 I C 0.200 176.287 176.117 -0.050 0.000 1.195 37 I CA -1.885 59.391 61.300 -0.041 0.000 1.001 37 I CB 1.520 39.504 38.000 -0.027 0.000 1.244 37 I HN 0.020 nan 8.210 nan 0.000 0.437 38 R N 2.797 123.269 120.500 -0.046 0.000 2.641 38 R HA 0.269 4.609 4.340 0.000 0.000 0.269 38 R C -1.667 174.573 176.300 -0.100 0.000 1.074 38 R CA -1.391 54.669 56.100 -0.068 0.000 1.133 38 R CB 0.581 30.842 30.300 -0.065 0.000 1.029 38 R HN 0.521 nan 8.270 nan 0.000 0.488 39 P HA -0.077 nan 4.420 nan 0.000 0.230 39 P C -0.237 176.751 177.300 -0.519 0.000 1.158 39 P CA 1.066 64.011 63.100 -0.258 0.000 0.769 39 P CB 0.299 31.867 31.700 -0.219 0.000 0.807 40 E N -0.369 119.554 120.200 -0.462 0.000 2.476 40 E HA -0.000 4.350 4.350 0.000 0.000 0.191 40 E C 1.637 178.426 176.600 0.316 0.000 1.064 40 E CA 0.356 56.663 56.400 -0.156 0.000 0.866 40 E CB -0.610 28.985 29.700 -0.175 0.000 0.952 40 E HN 0.397 nan 8.360 nan 0.000 0.492 41 Q N 0.095 119.965 119.800 0.117 0.000 2.360 41 Q HA 0.202 4.542 4.340 0.000 0.000 0.202 41 Q C 0.086 176.127 176.000 0.068 0.000 0.915 41 Q CA -0.005 55.847 55.803 0.082 0.000 0.943 41 Q CB 0.406 29.157 28.738 0.022 0.000 1.064 41 Q HN 0.313 nan 8.270 nan 0.000 0.511 42 L N 0.838 122.157 121.223 0.159 0.000 2.399 42 L HA 0.144 4.484 4.340 0.000 0.000 0.266 42 L C -1.507 175.409 176.870 0.076 0.000 1.114 42 L CA -1.881 53.059 54.840 0.166 0.000 0.804 42 L CB 0.315 42.536 42.059 0.270 0.000 1.146 42 L HN -0.162 nan 8.230 nan 0.000 0.451 43 P HA -0.195 nan 4.420 nan 0.000 0.218 43 P C -1.104 176.157 177.300 -0.064 0.000 1.150 43 P CA 1.060 64.078 63.100 -0.138 0.000 0.841 43 P CB 0.023 31.712 31.700 -0.017 0.000 0.784 44 W N -3.684 117.695 121.300 0.131 0.000 3.078 44 W HA -0.119 4.541 4.660 0.000 0.000 0.334 44 W C -0.387 176.190 176.519 0.097 0.000 0.469 44 W CA -1.255 56.176 57.345 0.143 0.000 0.459 44 W CB -1.926 27.619 29.460 0.141 0.000 2.859 44 W HN -0.181 nan 8.180 nan 0.000 0.416 45 I N 1.144 121.907 120.570 0.322 0.000 2.686 45 I HA 0.366 4.536 4.170 0.000 0.000 0.295 45 I C 0.691 176.885 176.117 0.129 0.000 1.114 45 I CA -1.334 60.081 61.300 0.191 0.000 1.038 45 I CB 2.065 40.153 38.000 0.146 0.000 1.238 45 I HN 0.232 nan 8.210 nan 0.000 0.420 46 R N 2.215 122.776 120.500 0.102 0.000 2.615 46 R HA 0.386 4.726 4.340 0.000 0.000 0.270 46 R C 0.919 177.229 176.300 0.016 0.000 1.081 46 R CA 0.228 56.362 56.100 0.058 0.000 1.154 46 R CB 1.110 31.445 30.300 0.059 0.000 1.063 46 R HN 0.825 nan 8.270 nan 0.000 0.519 47 A N 1.215 124.031 122.820 -0.007 0.000 1.930 47 A HA -0.137 4.183 4.320 0.000 0.000 0.217 47 A C 1.981 179.558 177.584 -0.011 0.000 1.175 47 A CA 1.661 53.686 52.037 -0.021 0.000 0.627 47 A CB -0.346 18.635 19.000 -0.031 0.000 0.815 47 A HN 0.766 nan 8.150 nan 0.000 0.443 48 S N 0.259 115.958 115.700 -0.001 0.000 2.400 48 S HA -0.145 4.325 4.470 0.000 0.000 0.232 48 S C 0.793 175.393 174.600 -0.000 0.000 1.025 48 S CA 0.867 59.068 58.200 0.002 0.000 0.993 48 S CB -0.617 62.590 63.200 0.010 0.000 0.808 48 S HN 0.692 nan 8.310 nan 0.000 0.478 49 D N 3.042 123.444 120.400 0.003 0.000 2.570 49 D HA 0.019 4.659 4.640 0.000 0.000 0.243 49 D C -1.230 175.055 176.300 -0.025 0.000 1.171 49 D CA -1.425 52.574 54.000 -0.002 0.000 0.879 49 D CB 0.766 41.571 40.800 0.009 0.000 1.143 49 D HN 0.050 nan 8.370 nan 0.000 0.511 50 P HA -0.203 nan 4.420 nan 0.000 0.218 50 P C 1.289 178.549 177.300 -0.066 0.000 1.146 50 P CA 0.748 63.830 63.100 -0.031 0.000 0.820 50 P CB 0.201 31.893 31.700 -0.014 0.000 0.778 51 V N 0.387 120.228 119.914 -0.122 0.000 2.407 51 V HA -0.110 4.010 4.120 0.000 0.000 0.245 51 V C 2.804 178.784 176.094 -0.191 0.000 1.041 51 V CA 1.877 64.035 62.300 -0.237 0.000 1.040 51 V CB -1.740 29.754 31.823 -0.547 0.000 0.671 51 V HN 0.088 nan 8.190 nan 0.000 0.455 52 A N 0.232 122.973 122.820 -0.131 0.000 1.902 52 A HA -0.178 4.142 4.320 0.000 0.000 0.217 52 A C 2.377 179.931 177.584 -0.049 0.000 1.181 52 A CA 1.384 53.380 52.037 -0.068 0.000 0.623 52 A CB -0.444 18.536 19.000 -0.034 0.000 0.818 52 A HN 0.401 nan 8.150 nan 0.000 0.443 53 R N -0.393 120.080 120.500 -0.044 0.000 2.105 53 R HA -0.100 4.240 4.340 0.000 0.000 0.239 53 R C 2.519 178.802 176.300 -0.029 0.000 1.135 53 R CA 1.492 57.574 56.100 -0.030 0.000 0.967 53 R CB -0.933 29.353 30.300 -0.023 0.000 0.861 53 R HN 0.566 nan 8.270 nan 0.000 0.442 54 S N 0.795 116.470 115.700 -0.041 0.000 2.371 54 S HA -0.069 4.401 4.470 0.000 0.000 0.224 54 S C 1.829 176.411 174.600 -0.030 0.000 1.029 54 S CA 0.572 58.752 58.200 -0.034 0.000 0.978 54 S CB -0.031 63.142 63.200 -0.044 0.000 0.833 54 S HN 0.184 nan 8.310 nan 0.000 0.466 55 I N 2.180 122.725 120.570 -0.042 0.000 3.291 55 I HA 0.114 4.284 4.170 0.000 0.000 0.279 55 I C -0.021 176.089 176.117 -0.011 0.000 1.294 55 I CA 0.314 61.602 61.300 -0.020 0.000 1.428 55 I CB -0.332 37.660 38.000 -0.012 0.000 1.070 55 I HN 0.240 nan 8.210 nan 0.000 0.478 56 N N 1.492 120.182 118.700 -0.017 0.000 2.667 56 N HA -0.178 4.562 4.740 0.000 0.000 0.263 56 N C -0.311 175.191 175.510 -0.015 0.000 1.038 56 N CA 0.867 53.908 53.050 -0.015 0.000 0.749 56 N CB -0.900 37.581 38.487 -0.010 0.000 0.892 56 N HN 0.427 nan 8.380 nan 0.000 0.546 57 A N 0.861 123.670 122.820 -0.020 0.000 2.294 57 A HA 0.659 4.979 4.320 0.000 0.000 0.330 57 A C 0.284 177.845 177.584 -0.039 0.000 1.133 57 A CA -0.544 51.479 52.037 -0.023 0.000 0.836 57 A CB 1.047 20.036 19.000 -0.017 0.000 1.190 57 A HN 0.266 nan 8.150 nan 0.000 0.492 58 K N 1.229 121.599 120.400 -0.049 0.000 2.159 58 K HA 0.443 4.763 4.320 0.000 0.000 0.266 58 K C -2.633 173.900 176.600 -0.111 0.000 0.975 58 K CA -1.684 54.564 56.287 -0.065 0.000 0.865 58 K CB 1.112 33.581 32.500 -0.052 0.000 1.087 58 K HN 0.263 nan 8.250 nan 0.000 0.446 59 P HA -0.007 nan 4.420 nan 0.000 0.235 59 P C 0.053 177.192 177.300 -0.268 0.000 1.670 59 P CA 0.442 63.423 63.100 -0.197 0.000 1.017 59 P CB 0.013 31.629 31.700 -0.140 0.000 1.945 60 G N -0.279 108.330 108.800 -0.319 0.000 4.242 60 G HA2 -0.058 3.902 3.960 0.000 0.000 0.159 60 G HA3 -0.058 3.902 3.960 0.000 0.000 0.159 60 G C -0.284 174.494 174.900 -0.203 0.000 0.921 60 G CA -0.364 44.566 45.100 -0.284 0.000 0.910 60 G HN 0.206 nan 8.290 nan 0.000 0.419 61 D N 1.347 121.659 120.400 -0.146 0.000 2.399 61 D HA 0.428 5.068 4.640 0.000 0.000 0.241 61 D C 0.756 177.012 176.300 -0.074 0.000 1.133 61 D CA 0.179 54.138 54.000 -0.067 0.000 0.890 61 D CB 1.506 42.283 40.800 -0.039 0.000 1.201 61 D HN 0.591 nan 8.370 nan 0.000 0.432 62 I N -1.252 119.329 120.570 0.017 0.000 2.377 62 I HA 0.485 4.655 4.170 0.000 0.000 0.293 62 I C -0.496 175.680 176.117 0.098 0.000 0.987 62 I CA -0.943 60.404 61.300 0.077 0.000 1.185 62 I CB 1.062 39.148 38.000 0.142 0.000 1.341 62 I HN 0.048 nan 8.210 nan 0.000 0.455 63 I N 5.546 126.200 120.570 0.140 0.000 2.532 63 I HA 0.364 4.534 4.170 0.000 0.000 0.292 63 I C 0.437 176.689 176.117 0.225 0.000 1.014 63 I CA -0.089 61.308 61.300 0.162 0.000 1.340 63 I CB 1.077 39.186 38.000 0.181 0.000 1.422 63 I HN 0.672 nan 8.210 nan 0.000 0.528 64 R N 6.698 127.307 120.500 0.182 0.000 2.443 64 R HA 0.443 4.783 4.340 0.000 0.000 0.287 64 R C -1.608 174.688 176.300 -0.006 0.000 1.425 64 R CA -0.661 55.560 56.100 0.203 0.000 1.300 64 R CB 0.084 30.538 30.300 0.258 0.000 1.129 64 R HN 0.489 nan 8.270 nan 0.000 0.577 65 I N 5.039 125.515 120.570 -0.156 0.000 2.379 65 I HA 0.231 4.401 4.170 0.000 0.000 0.290 65 I C 0.029 176.004 176.117 -0.236 0.000 1.063 65 I CA -0.109 61.002 61.300 -0.317 0.000 1.351 65 I CB 0.801 38.485 38.000 -0.527 0.000 1.410 65 I HN 0.384 nan 8.210 nan 0.000 0.505 66 I N 7.280 127.751 120.570 -0.165 0.000 2.312 66 I HA 0.464 4.634 4.170 0.000 0.000 0.290 66 I C 0.330 176.377 176.117 -0.116 0.000 1.008 66 I CA -0.534 60.687 61.300 -0.131 0.000 1.226 66 I CB 0.460 38.409 38.000 -0.085 0.000 1.371 66 I HN 0.661 nan 8.210 nan 0.000 0.468 67 R N 4.615 125.047 120.500 -0.114 0.000 2.832 67 R HA 0.636 4.976 4.340 0.000 0.000 0.271 67 R C -0.944 175.315 176.300 -0.067 0.000 0.996 67 R CA -1.151 54.897 56.100 -0.088 0.000 0.977 67 R CB 1.375 31.620 30.300 -0.091 0.000 1.168 67 R HN 0.331 nan 8.270 nan 0.000 0.482 68 K N 0.914 121.282 120.400 -0.053 0.000 2.382 68 K HA 0.092 4.412 4.320 0.000 0.000 0.275 68 K C -0.305 176.277 176.600 -0.030 0.000 1.009 68 K CA 0.093 56.356 56.287 -0.041 0.000 0.970 68 K CB 1.104 33.585 32.500 -0.032 0.000 0.934 68 K HN 0.482 nan 8.250 nan 0.000 0.479 69 S N 1.695 117.386 115.700 -0.015 0.000 2.500 69 S HA 0.115 4.585 4.470 0.000 0.000 0.301 69 S C 0.429 175.038 174.600 0.015 0.000 1.092 69 S CA -0.744 57.462 58.200 0.010 0.000 1.030 69 S CB 1.410 64.643 63.200 0.055 0.000 1.031 69 S HN 0.560 nan 8.310 nan 0.000 0.483 70 Q N 2.940 122.747 119.800 0.013 0.000 2.226 70 Q HA 0.057 4.397 4.340 0.000 0.000 0.204 70 Q C 1.204 177.221 176.000 0.028 0.000 0.975 70 Q CA 1.672 57.483 55.803 0.014 0.000 0.866 70 Q CB -0.122 28.620 28.738 0.006 0.000 0.915 70 Q HN 0.733 nan 8.270 nan 0.000 0.440 71 L N -3.257 117.995 121.223 0.048 0.000 2.526 71 L HA 0.130 4.470 4.340 0.000 0.000 0.210 71 L C 1.240 178.195 176.870 0.142 0.000 1.048 71 L CA 0.292 55.172 54.840 0.066 0.000 0.852 71 L CB 0.195 42.277 42.059 0.039 0.000 1.128 71 L HN 0.113 nan 8.230 nan 0.000 0.482 72 Y N 0.073 120.359 120.300 -0.023 0.000 2.660 72 Y HA 0.351 4.901 4.550 0.000 0.000 0.254 72 Y C 1.393 177.279 175.900 -0.023 0.000 1.176 72 Y CA 0.007 58.093 58.100 -0.023 0.000 1.195 72 Y CB 0.535 38.978 38.460 -0.028 0.000 1.190 72 Y HN 0.210 nan 8.280 nan 0.000 0.535 73 G N 1.578 110.376 108.800 -0.003 0.000 4.026 73 G HA2 -0.337 3.623 3.960 0.000 0.000 0.309 73 G HA3 -0.337 3.623 3.960 0.000 0.000 0.309 73 G C -0.117 174.727 174.900 -0.094 0.000 1.411 73 G CA 0.530 45.580 45.100 -0.083 0.000 1.037 73 G HN 0.400 nan 8.290 nan 0.000 0.687 74 E N -0.340 119.754 120.200 -0.177 0.000 2.234 74 E HA 0.587 4.937 4.350 0.000 0.000 0.266 74 E C -0.831 175.677 176.600 -0.154 0.000 0.877 74 E CA -0.709 55.610 56.400 -0.135 0.000 0.758 74 E CB 2.890 32.516 29.700 -0.124 0.000 1.170 74 E HN 0.379 nan 8.360 nan 0.000 0.415 75 V N 2.900 122.775 119.914 -0.065 0.000 2.547 75 V HA 0.345 4.465 4.120 0.000 0.000 0.299 75 V C -0.252 175.786 176.094 -0.095 0.000 1.040 75 V CA -0.831 61.459 62.300 -0.017 0.000 0.913 75 V CB 1.831 33.687 31.823 0.055 0.000 0.992 75 V HN 0.417 nan 8.190 nan 0.000 0.449 76 V N 3.594 123.436 119.914 -0.120 0.000 2.398 76 V HA 0.647 4.767 4.120 0.000 0.000 0.286 76 V C 0.162 175.995 176.094 -0.436 0.000 1.026 76 V CA 0.217 62.364 62.300 -0.255 0.000 0.868 76 V CB 1.704 33.409 31.823 -0.196 0.000 0.982 76 V HN 0.975 nan 8.190 nan 0.000 0.443 77 S N 3.982 119.326 115.700 -0.593 0.000 2.732 77 S HA 0.876 5.346 4.470 0.000 0.000 0.293 77 S C -1.631 172.456 174.600 -0.854 0.000 1.159 77 S CA -0.400 57.424 58.200 -0.627 0.000 0.847 77 S CB 1.620 64.657 63.200 -0.272 0.000 1.169 77 S HN 0.498 nan 8.310 nan 0.000 0.501 78 Y N -0.122 120.181 120.300 0.004 0.000 2.715 78 Y HA 0.767 5.317 4.550 0.000 0.000 0.331 78 Y C 0.266 176.206 175.900 0.066 0.000 1.197 78 Y CA -1.263 56.856 58.100 0.031 0.000 1.079 78 Y CB 1.264 39.756 38.460 0.053 0.000 1.298 78 Y HN 0.440 nan 8.280 nan 0.000 0.477 79 R N -0.502 120.175 120.500 0.296 0.000 2.752 79 R HA 0.203 4.543 4.340 0.000 0.000 0.271 79 R C -0.901 175.600 176.300 0.335 0.000 1.026 79 R CA -0.840 55.434 56.100 0.291 0.000 0.901 79 R CB 1.224 31.663 30.300 0.232 0.000 1.243 79 R HN 0.928 nan 8.270 nan 0.000 0.463 80 Y N 0.413 120.870 120.300 0.261 0.000 2.535 80 Y HA 0.220 4.770 4.550 0.000 0.000 0.266 80 Y C -0.093 175.840 175.900 0.055 0.000 1.088 80 Y CA 0.279 58.473 58.100 0.157 0.000 1.285 80 Y CB 0.962 39.524 38.460 0.171 0.000 1.166 80 Y HN 0.284 nan 8.280 nan 0.000 0.525 81 V N 2.327 122.200 119.914 -0.067 0.000 3.379 81 V HA -0.245 3.875 4.120 0.000 0.000 0.484 81 V C -0.611 175.291 176.094 -0.320 0.000 0.682 81 V CA -0.261 61.929 62.300 -0.183 0.000 2.029 81 V CB -1.478 30.217 31.823 -0.214 0.000 2.475 81 V HN 0.202 nan 8.190 nan 0.000 0.502 82 I N 0.000 120.471 120.570 -0.166 0.000 0.000 82 I HA 0.000 4.170 4.170 0.000 0.000 0.000 82 I CA 0.000 61.188 61.300 -0.187 0.000 0.000 82 I CB 0.000 37.887 38.000 -0.188 0.000 0.000 82 I HN 0.000 nan 8.210 nan 0.000 0.000