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 2oy9_1_B DATA FIRST_RESID 9 DATA SEQUENCE ISLDWSTEEV IDVVHFFQAI EQAYDQGIAR EDLLGKYRRF KEIVPSKSEE DATA SEQUENCE KQLFRAYEQE NDVSCYQTIK KAREEXEEHI Q 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 0.288 9 I C 0.000 176.113 176.117 -0.007 0.000 1.063 9 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 9 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 10 S N 7.520 123.216 115.700 -0.007 0.000 2.610 10 S HA 0.684 5.154 4.470 0.000 0.000 0.273 10 S C -0.709 173.897 174.600 0.010 0.000 1.274 10 S CA -0.629 57.572 58.200 0.003 0.000 1.023 10 S CB 1.649 64.846 63.200 -0.005 0.000 0.962 10 S HN 0.648 nan 8.310 nan 0.000 0.523 11 L N 2.107 123.355 121.223 0.042 0.000 2.334 11 L HA 0.478 4.818 4.340 0.000 0.000 0.275 11 L C -0.264 176.663 176.870 0.095 0.000 1.036 11 L CA -0.954 53.921 54.840 0.059 0.000 0.807 11 L CB 1.507 43.608 42.059 0.070 0.000 1.231 11 L HN 0.762 nan 8.230 nan 0.000 0.438 12 D N 1.164 121.599 120.400 0.059 0.000 2.358 12 D HA 0.132 4.772 4.640 0.000 0.000 0.244 12 D C -0.682 175.761 176.300 0.239 0.000 1.163 12 D CA 0.057 54.076 54.000 0.032 0.000 0.945 12 D CB 0.795 41.591 40.800 -0.008 0.000 1.152 12 D HN 0.148 nan 8.370 nan 0.000 0.451 13 W N 0.634 121.922 121.300 -0.020 0.000 2.381 13 W HA 0.269 4.929 4.660 0.000 0.000 0.329 13 W C 0.828 177.339 176.519 -0.013 0.000 1.157 13 W CA -1.079 56.254 57.345 -0.020 0.000 1.240 13 W CB -0.046 29.405 29.460 -0.014 0.000 1.199 13 W HN 0.155 nan 8.180 nan 0.000 0.579 14 S N -0.569 115.251 115.700 0.201 0.000 2.669 14 S HA 0.224 4.694 4.470 0.000 0.000 0.270 14 S C 1.265 175.930 174.600 0.109 0.000 1.225 14 S CA 0.160 58.425 58.200 0.108 0.000 0.991 14 S CB 1.189 64.418 63.200 0.049 0.000 0.987 14 S HN 0.513 nan 8.310 nan 0.000 0.552 15 T N -1.044 113.554 114.554 0.074 0.000 2.833 15 T HA -0.118 4.232 4.350 0.000 0.000 0.269 15 T C 1.216 175.937 174.700 0.034 0.000 1.054 15 T CA 1.505 63.644 62.100 0.065 0.000 1.135 15 T CB -0.772 68.124 68.868 0.046 0.000 0.869 15 T HN 0.701 nan 8.240 nan 0.000 0.466 16 E N 1.564 121.771 120.200 0.012 0.000 2.077 16 E HA -0.068 4.282 4.350 0.000 0.000 0.193 16 E C 2.354 178.918 176.600 -0.061 0.000 0.989 16 E CA 1.335 57.723 56.400 -0.020 0.000 0.800 16 E CB -0.241 29.448 29.700 -0.018 0.000 0.746 16 E HN 0.698 nan 8.360 nan 0.000 0.452 17 E N 0.226 120.381 120.200 -0.075 0.000 2.106 17 E HA -0.131 4.219 4.350 0.000 0.000 0.192 17 E C 2.103 178.577 176.600 -0.211 0.000 0.984 17 E CA 0.973 57.250 56.400 -0.206 0.000 0.806 17 E CB 0.017 29.537 29.700 -0.300 0.000 0.750 17 E HN 0.066 nan 8.360 nan 0.000 0.458 18 V N 1.771 121.688 119.914 0.006 0.000 2.287 18 V HA -0.263 3.857 4.120 0.000 0.000 0.248 18 V C 2.207 178.316 176.094 0.026 0.000 1.053 18 V CA 1.287 63.675 62.300 0.147 0.000 1.027 18 V CB -0.361 31.598 31.823 0.227 0.000 0.646 18 V HN 0.290 nan 8.190 nan 0.000 0.447 19 I N 0.217 120.750 120.570 -0.062 0.000 2.286 19 I HA -0.182 3.988 4.170 0.000 0.000 0.248 19 I C 2.246 178.140 176.117 -0.372 0.000 1.115 19 I CA 1.492 62.660 61.300 -0.221 0.000 1.392 19 I CB -1.418 36.444 38.000 -0.231 0.000 1.065 19 I HN 0.346 nan 8.210 nan 0.000 0.418 20 D N 0.682 120.956 120.400 -0.209 0.000 2.178 20 D HA -0.101 4.539 4.640 0.000 0.000 0.201 20 D C 2.444 178.754 176.300 0.017 0.000 0.980 20 D CA 0.882 54.823 54.000 -0.098 0.000 0.842 20 D CB -0.034 40.715 40.800 -0.086 0.000 0.948 20 D HN 0.160 nan 8.370 nan 0.000 0.472 21 V N 0.553 120.466 119.914 -0.002 0.000 2.453 21 V HA -0.161 3.959 4.120 0.000 0.000 0.247 21 V C 2.625 178.926 176.094 0.345 0.000 1.048 21 V CA 0.773 63.195 62.300 0.203 0.000 1.049 21 V CB -0.234 31.676 31.823 0.144 0.000 0.672 21 V HN 0.046 nan 8.190 nan 0.000 0.457 22 V N -0.349 119.698 119.914 0.221 0.000 2.343 22 V HA -0.270 3.850 4.120 0.000 0.000 0.247 22 V C 2.471 178.722 176.094 0.262 0.000 1.051 22 V CA 2.046 64.495 62.300 0.247 0.000 1.036 22 V CB -0.903 30.989 31.823 0.115 0.000 0.654 22 V HN 0.580 nan 8.190 nan 0.000 0.451 23 H N -1.097 118.054 119.070 0.135 0.000 2.387 23 H HA -0.154 4.402 4.556 0.000 0.000 0.299 23 H C 1.991 177.338 175.328 0.031 0.000 1.090 23 H CA 1.640 57.733 56.048 0.075 0.000 1.332 23 H CB -0.595 29.206 29.762 0.065 0.000 1.386 23 H HN 0.510 nan 8.280 nan 0.000 0.516 24 F N 0.564 120.528 119.950 0.023 0.000 2.102 24 F HA -0.174 4.353 4.527 0.000 0.000 0.298 24 F C 1.999 177.566 175.800 -0.388 0.000 1.105 24 F CA 1.188 59.056 58.000 -0.220 0.000 1.239 24 F CB -0.775 37.994 39.000 -0.385 0.000 0.991 24 F HN -0.012 nan 8.300 nan 0.000 0.474 25 F N 0.660 120.406 119.950 -0.340 0.000 2.234 25 F HA -0.160 4.368 4.527 0.000 0.000 0.299 25 F C 2.503 178.043 175.800 -0.433 0.000 1.087 25 F CA 1.363 58.969 58.000 -0.657 0.000 1.340 25 F CB -0.667 37.931 39.000 -0.670 0.000 1.031 25 F HN 0.047 nan 8.300 nan 0.000 0.500 26 Q N -0.168 119.606 119.800 -0.044 0.000 2.167 26 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 26 Q C 2.473 178.418 176.000 -0.091 0.000 0.970 26 Q CA 1.100 56.902 55.803 -0.001 0.000 0.855 26 Q CB -0.286 28.498 28.738 0.076 0.000 0.911 26 Q HN 0.450 nan 8.270 nan 0.000 0.438 27 A N 0.856 123.559 122.820 -0.195 0.000 1.930 27 A HA -0.143 4.177 4.320 0.000 0.000 0.217 27 A C 1.943 179.371 177.584 -0.260 0.000 1.175 27 A CA 0.858 52.766 52.037 -0.215 0.000 0.627 27 A CB -0.321 18.540 19.000 -0.233 0.000 0.815 27 A HN 0.220 nan 8.150 nan 0.000 0.443 28 I N 0.263 120.579 120.570 -0.422 0.000 2.179 28 I HA -0.175 3.995 4.170 0.000 0.000 0.242 28 I C 2.386 178.491 176.117 -0.021 0.000 1.088 28 I CA 1.338 62.453 61.300 -0.309 0.000 1.357 28 I CB -1.377 36.335 38.000 -0.480 0.000 1.051 28 I HN 0.331 nan 8.210 nan 0.000 0.409 29 E N 0.415 120.606 120.200 -0.016 0.000 2.085 29 E HA -0.266 4.084 4.350 0.000 0.000 0.194 29 E C 2.077 178.728 176.600 0.086 0.000 0.994 29 E CA 1.019 57.465 56.400 0.078 0.000 0.801 29 E CB -0.335 29.417 29.700 0.086 0.000 0.743 29 E HN 0.558 nan 8.360 nan 0.000 0.453 30 Q N 0.071 119.879 119.800 0.014 0.000 2.135 30 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 30 Q C 1.994 177.983 176.000 -0.018 0.000 0.981 30 Q CA 1.456 57.256 55.803 -0.004 0.000 0.856 30 Q CB -0.069 28.643 28.738 -0.042 0.000 0.902 30 Q HN 0.233 nan 8.270 nan 0.000 0.425 31 A N -0.433 122.363 122.820 -0.040 0.000 1.972 31 A HA -0.173 4.147 4.320 0.000 0.000 0.219 31 A C 1.212 178.695 177.584 -0.168 0.000 1.169 31 A CA 1.149 53.100 52.037 -0.144 0.000 0.635 31 A CB -0.557 18.326 19.000 -0.196 0.000 0.810 31 A HN 0.541 nan 8.150 nan 0.000 0.446 32 Y N -1.017 119.239 120.300 -0.074 0.000 2.466 32 Y HA 0.117 4.667 4.550 0.000 0.000 0.272 32 Y C 1.748 177.632 175.900 -0.026 0.000 1.169 32 Y CA 0.271 58.344 58.100 -0.045 0.000 1.285 32 Y CB 0.053 38.494 38.460 -0.032 0.000 1.078 32 Y HN 0.449 nan 8.280 nan 0.000 0.523 33 D N -0.650 119.809 120.400 0.097 0.000 2.736 33 D HA -0.075 4.565 4.640 0.000 0.000 0.251 33 D C 1.932 178.257 176.300 0.041 0.000 1.348 33 D CA 0.742 54.780 54.000 0.064 0.000 1.160 33 D CB -0.014 40.817 40.800 0.052 0.000 0.928 33 D HN 0.089 nan 8.370 nan 0.000 0.228 34 Q N 0.464 120.287 119.800 0.039 0.000 2.392 34 Q HA 0.262 4.602 4.340 0.000 0.000 0.203 34 Q C 0.557 176.622 176.000 0.109 0.000 0.917 34 Q CA 0.703 56.542 55.803 0.061 0.000 0.939 34 Q CB 0.697 29.468 28.738 0.055 0.000 1.063 34 Q HN 0.425 nan 8.270 nan 0.000 0.516 35 G N 1.119 109.927 108.800 0.013 0.000 2.612 35 G HA2 -0.033 3.927 3.960 0.000 0.000 0.686 35 G HA3 -0.033 3.927 3.960 0.000 0.000 0.686 35 G C -1.514 173.274 174.900 -0.186 0.000 1.274 35 G CA -0.313 44.692 45.100 -0.158 0.000 0.849 35 G HN 0.404 nan 8.290 nan 0.000 0.595 36 I N 0.046 120.382 120.570 -0.391 0.000 2.827 36 I HA 0.717 4.887 4.170 0.000 0.000 0.298 36 I C 0.536 176.510 176.117 -0.238 0.000 1.235 36 I CA -0.725 60.446 61.300 -0.217 0.000 1.021 36 I CB 1.877 39.781 38.000 -0.159 0.000 1.259 36 I HN 1.745 nan 8.210 nan 0.000 0.427 37 A N 6.057 128.826 122.820 -0.084 0.000 2.477 37 A HA 0.226 4.546 4.320 0.000 0.000 0.246 37 A C 1.243 178.787 177.584 -0.066 0.000 1.078 37 A CA 0.008 52.021 52.037 -0.039 0.000 0.770 37 A CB 0.413 19.416 19.000 0.005 0.000 1.011 37 A HN 0.975 nan 8.150 nan 0.000 0.494 38 R N 1.144 121.610 120.500 -0.058 0.000 2.083 38 R HA -0.189 4.151 4.340 0.000 0.000 0.237 38 R C 1.906 178.190 176.300 -0.026 0.000 1.137 38 R CA 2.065 58.133 56.100 -0.054 0.000 0.951 38 R CB -0.175 30.101 30.300 -0.040 0.000 0.851 38 R HN 0.951 nan 8.270 nan 0.000 0.434 39 E N 0.404 120.597 120.200 -0.011 0.000 2.118 39 E HA -0.245 4.105 4.350 0.000 0.000 0.195 39 E C 1.446 178.050 176.600 0.007 0.000 0.992 39 E CA 1.531 57.933 56.400 0.003 0.000 0.804 39 E CB -0.556 29.147 29.700 0.004 0.000 0.741 39 E HN 0.378 nan 8.360 nan 0.000 0.458 40 D N 1.100 121.497 120.400 -0.005 0.000 2.084 40 D HA -0.147 4.493 4.640 0.000 0.000 0.196 40 D C 2.136 178.439 176.300 0.005 0.000 0.985 40 D CA 0.836 54.833 54.000 -0.006 0.000 0.826 40 D CB -0.237 40.549 40.800 -0.024 0.000 0.978 40 D HN 0.208 nan 8.370 nan 0.000 0.456 41 L N 0.571 121.783 121.223 -0.018 0.000 2.012 41 L HA -0.077 4.263 4.340 0.000 0.000 0.210 41 L C 2.413 179.331 176.870 0.079 0.000 1.073 41 L CA 1.476 56.309 54.840 -0.011 0.000 0.748 41 L CB -0.724 41.289 42.059 -0.077 0.000 0.891 41 L HN 0.140 nan 8.230 nan 0.000 0.431 42 L N -0.926 120.338 121.223 0.068 0.000 2.131 42 L HA -0.122 4.218 4.340 0.000 0.000 0.210 42 L C 2.470 179.432 176.870 0.153 0.000 1.092 42 L CA 1.118 56.038 54.840 0.133 0.000 0.759 42 L CB -1.310 40.797 42.059 0.081 0.000 0.903 42 L HN 0.482 nan 8.230 nan 0.000 0.435 43 G N -0.173 108.684 108.800 0.096 0.000 2.402 43 G HA2 -0.199 3.762 3.960 0.000 0.000 0.216 43 G HA3 -0.199 3.762 3.960 0.000 0.000 0.216 43 G C 1.691 176.653 174.900 0.104 0.000 1.162 43 G CA 0.275 45.421 45.100 0.076 0.000 0.777 43 G HN 0.156 nan 8.290 nan 0.000 0.539 44 K N -0.223 120.264 120.400 0.146 0.000 2.097 44 K HA -0.067 4.253 4.320 0.000 0.000 0.205 44 K C 2.094 178.879 176.600 0.309 0.000 1.050 44 K CA 0.757 57.173 56.287 0.215 0.000 0.938 44 K CB -0.509 32.121 32.500 0.217 0.000 0.718 44 K HN 0.454 nan 8.250 nan 0.000 0.442 45 Y N 2.266 122.687 120.300 0.202 0.000 2.200 45 Y HA -0.135 4.415 4.550 0.000 0.000 0.290 45 Y C 2.570 178.499 175.900 0.048 0.000 1.137 45 Y CA 1.426 59.590 58.100 0.106 0.000 1.163 45 Y CB -0.205 38.349 38.460 0.156 0.000 0.988 45 Y HN -0.019 nan 8.280 nan 0.000 0.518 46 R N 0.060 120.545 120.500 -0.024 0.000 2.083 46 R HA -0.249 4.091 4.340 0.000 0.000 0.237 46 R C 2.379 178.578 176.300 -0.168 0.000 1.137 46 R CA 1.907 57.928 56.100 -0.132 0.000 0.951 46 R CB -0.287 29.999 30.300 -0.023 0.000 0.851 46 R HN 0.194 nan 8.270 nan 0.000 0.434 47 R N 0.207 120.656 120.500 -0.085 0.000 2.075 47 R HA -0.142 4.198 4.340 0.000 0.000 0.232 47 R C 2.004 178.196 176.300 -0.180 0.000 1.126 47 R CA 1.807 57.846 56.100 -0.101 0.000 0.963 47 R CB -1.108 29.175 30.300 -0.028 0.000 0.858 47 R HN 0.358 nan 8.270 nan 0.000 0.435 48 F N 1.288 121.018 119.950 -0.367 0.000 2.126 48 F HA -0.178 4.349 4.527 0.000 0.000 0.299 48 F C 1.484 176.978 175.800 -0.511 0.000 1.096 48 F CA 1.656 59.342 58.000 -0.524 0.000 1.255 48 F CB -0.020 38.425 39.000 -0.925 0.000 0.997 48 F HN -0.067 nan 8.300 nan 0.000 0.479 49 K N 0.699 120.782 120.400 -0.528 0.000 2.288 49 K HA -0.094 4.226 4.320 0.000 0.000 0.201 49 K C 1.907 178.268 176.600 -0.397 0.000 1.048 49 K CA 1.101 57.067 56.287 -0.535 0.000 0.956 49 K CB -0.410 31.774 32.500 -0.525 0.000 0.746 49 K HN 0.500 nan 8.250 nan 0.000 0.461 50 E N 0.283 120.281 120.200 -0.335 0.000 2.107 50 E HA -0.040 4.310 4.350 0.000 0.000 0.191 50 E C 1.899 178.327 176.600 -0.288 0.000 0.982 50 E CA 0.707 56.957 56.400 -0.250 0.000 0.809 50 E CB 0.018 29.601 29.700 -0.195 0.000 0.756 50 E HN 0.227 nan 8.360 nan 0.000 0.459 51 I N 0.172 120.494 120.570 -0.414 0.000 2.480 51 I HA -0.080 4.090 4.170 0.000 0.000 0.251 51 I C 0.551 176.398 176.117 -0.449 0.000 1.124 51 I CA 0.482 61.482 61.300 -0.501 0.000 1.444 51 I CB 0.675 38.222 38.000 -0.755 0.000 1.098 51 I HN -0.155 nan 8.210 nan 0.000 0.428 52 V N 3.360 122.920 119.914 -0.590 0.000 2.271 52 V HA 0.186 4.306 4.120 0.000 0.000 0.259 52 V C -1.558 174.307 176.094 -0.382 0.000 1.030 52 V CA -0.813 61.197 62.300 -0.482 0.000 0.957 52 V CB 0.495 31.802 31.823 -0.860 0.000 1.186 52 V HN 0.101 nan 8.190 nan 0.000 0.471 53 P HA -0.042 nan 4.420 nan 0.000 0.225 53 P C 0.896 178.128 177.300 -0.114 0.000 1.156 53 P CA 0.636 63.636 63.100 -0.167 0.000 0.787 53 P CB 0.517 32.146 31.700 -0.119 0.000 0.802 54 S N 0.143 115.786 115.700 -0.095 0.000 2.516 54 S HA 0.086 4.557 4.470 0.000 0.000 0.282 54 S C 1.334 175.899 174.600 -0.059 0.000 1.286 54 S CA -0.391 57.774 58.200 -0.058 0.000 1.066 54 S CB 0.575 63.754 63.200 -0.036 0.000 0.884 54 S HN -0.178 nan 8.310 nan 0.000 0.491 55 K N 3.804 124.180 120.400 -0.039 0.000 2.097 55 K HA 0.016 4.336 4.320 0.000 0.000 0.205 55 K C 2.090 178.666 176.600 -0.039 0.000 1.050 55 K CA 1.852 58.120 56.287 -0.032 0.000 0.938 55 K CB -0.578 31.915 32.500 -0.012 0.000 0.718 55 K HN 0.583 nan 8.250 nan 0.000 0.442 56 S N 0.496 116.180 115.700 -0.026 0.000 2.368 56 S HA -0.147 4.323 4.470 0.000 0.000 0.224 56 S C 1.816 176.411 174.600 -0.008 0.000 1.029 56 S CA 1.400 59.590 58.200 -0.017 0.000 0.988 56 S CB -0.297 62.897 63.200 -0.010 0.000 0.838 56 S HN 0.476 nan 8.310 nan 0.000 0.462 57 E N 1.097 121.294 120.200 -0.006 0.000 2.106 57 E HA -0.203 4.147 4.350 0.000 0.000 0.192 57 E C 2.143 178.772 176.600 0.048 0.000 0.984 57 E CA 1.021 57.437 56.400 0.027 0.000 0.806 57 E CB -0.084 29.633 29.700 0.029 0.000 0.750 57 E HN 0.633 nan 8.360 nan 0.000 0.458 58 E N 0.787 120.970 120.200 -0.027 0.000 2.058 58 E HA -0.252 4.098 4.350 0.000 0.000 0.194 58 E C 1.890 178.324 176.600 -0.276 0.000 0.997 58 E CA 1.400 57.733 56.400 -0.113 0.000 0.801 58 E CB 0.061 29.643 29.700 -0.196 0.000 0.746 58 E HN 0.138 nan 8.360 nan 0.000 0.450 59 K N 0.046 120.348 120.400 -0.164 0.000 2.097 59 K HA -0.179 4.141 4.320 0.000 0.000 0.206 59 K C 2.434 179.088 176.600 0.091 0.000 1.049 59 K CA 1.687 57.940 56.287 -0.056 0.000 0.933 59 K CB -0.089 32.397 32.500 -0.024 0.000 0.717 59 K HN 0.248 nan 8.250 nan 0.000 0.442 60 Q N 0.592 120.447 119.800 0.091 0.000 2.079 60 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 60 Q C 2.211 178.343 176.000 0.220 0.000 0.974 60 Q CA 1.090 56.971 55.803 0.129 0.000 0.840 60 Q CB -0.063 28.728 28.738 0.090 0.000 0.898 60 Q HN 0.282 nan 8.270 nan 0.000 0.430 61 L N -0.409 120.999 121.223 0.309 0.000 2.046 61 L HA -0.178 4.162 4.340 0.000 0.000 0.208 61 L C 2.217 179.476 176.870 0.648 0.000 1.077 61 L CA 0.834 55.966 54.840 0.486 0.000 0.747 61 L CB -0.372 42.131 42.059 0.740 0.000 0.896 61 L HN 0.195 nan 8.230 nan 0.000 0.432 62 F N 0.205 120.409 119.950 0.423 0.000 2.095 62 F HA -0.215 4.312 4.527 0.000 0.000 0.298 62 F C 2.816 178.783 175.800 0.277 0.000 1.104 62 F CA 1.376 59.618 58.000 0.404 0.000 1.232 62 F CB -0.944 38.257 39.000 0.333 0.000 0.987 62 F HN 0.046 nan 8.300 nan 0.000 0.475 63 R N 0.391 121.130 120.500 0.399 0.000 2.081 63 R HA -0.125 4.216 4.340 0.000 0.000 0.235 63 R C 2.302 178.699 176.300 0.162 0.000 1.131 63 R CA 1.340 57.577 56.100 0.228 0.000 0.960 63 R CB -0.438 29.958 30.300 0.159 0.000 0.856 63 R HN 0.206 nan 8.270 nan 0.000 0.436 64 A N 0.032 122.952 122.820 0.167 0.000 1.902 64 A HA -0.225 4.096 4.320 0.000 0.000 0.217 64 A C 2.009 179.620 177.584 0.046 0.000 1.181 64 A CA 1.325 53.416 52.037 0.091 0.000 0.623 64 A CB -0.857 18.198 19.000 0.092 0.000 0.818 64 A HN 0.606 nan 8.150 nan 0.000 0.443 65 Y N 0.726 121.001 120.300 -0.042 0.000 2.242 65 Y HA -0.120 4.431 4.550 0.000 0.000 0.291 65 Y C 2.089 177.944 175.900 -0.075 0.000 1.137 65 Y CA 2.042 60.049 58.100 -0.155 0.000 1.181 65 Y CB -0.155 38.118 38.460 -0.313 0.000 0.989 65 Y HN 0.464 nan 8.280 nan 0.000 0.527 66 E N -0.369 119.847 120.200 0.027 0.000 2.418 66 E HA -0.205 4.145 4.350 0.000 0.000 0.197 66 E C 1.976 178.520 176.600 -0.094 0.000 1.026 66 E CA 0.540 56.916 56.400 -0.041 0.000 0.862 66 E CB -0.042 29.699 29.700 0.069 0.000 0.799 66 E HN 0.593 nan 8.360 nan 0.000 0.518 67 Q N 0.773 120.522 119.800 -0.085 0.000 2.124 67 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 67 Q C 1.015 176.943 176.000 -0.120 0.000 0.977 67 Q CA 1.487 57.245 55.803 -0.076 0.000 0.850 67 Q CB 0.263 28.971 28.738 -0.052 0.000 0.901 67 Q HN 0.175 nan 8.270 nan 0.000 0.429 68 E N -0.365 119.715 120.200 -0.200 0.000 2.447 68 E HA 0.145 4.495 4.350 0.000 0.000 0.204 68 E C -0.486 175.960 176.600 -0.256 0.000 0.977 68 E CA -0.018 56.257 56.400 -0.209 0.000 0.950 68 E CB 0.626 30.194 29.700 -0.219 0.000 0.975 68 E HN 0.183 nan 8.360 nan 0.000 0.496 69 N N 1.462 119.951 118.700 -0.353 0.000 2.372 69 N HA 0.070 4.810 4.740 0.000 0.000 0.291 69 N C -1.112 174.253 175.510 -0.242 0.000 1.024 69 N CA -0.380 52.467 53.050 -0.339 0.000 0.873 69 N CB 1.722 39.882 38.487 -0.544 0.000 1.206 69 N HN -0.045 nan 8.380 nan 0.000 0.486 70 D N 2.174 122.450 120.400 -0.208 0.000 2.671 70 D HA 0.158 4.798 4.640 0.000 0.000 0.228 70 D C -0.281 175.839 176.300 -0.300 0.000 1.102 70 D CA -0.293 53.600 54.000 -0.178 0.000 1.044 70 D CB -0.184 40.546 40.800 -0.117 0.000 1.113 70 D HN 0.293 nan 8.370 nan 0.000 0.480 71 V N -1.254 118.469 119.914 -0.317 0.000 3.182 71 V HA 0.725 4.845 4.120 0.000 0.000 0.308 71 V C -0.651 175.371 176.094 -0.119 0.000 1.240 71 V CA -1.053 60.940 62.300 -0.511 0.000 1.063 71 V CB 1.790 33.156 31.823 -0.761 0.000 1.076 71 V HN 0.077 nan 8.190 nan 0.000 0.446 72 S N -0.190 115.533 115.700 0.038 0.000 2.718 72 S HA 0.356 4.826 4.470 0.000 0.000 0.294 72 S C 0.636 175.261 174.600 0.041 0.000 1.157 72 S CA -0.119 58.140 58.200 0.098 0.000 1.121 72 S CB 0.528 63.822 63.200 0.156 0.000 1.015 72 S HN 0.958 nan 8.310 nan 0.000 0.479 73 C N 3.949 123.179 119.300 -0.118 0.000 2.429 73 C HA -0.039 4.421 4.460 0.000 0.000 0.277 73 C C 2.102 176.919 174.990 -0.288 0.000 1.262 73 C CA 0.758 59.496 59.018 -0.467 0.000 1.733 73 C CB -1.679 25.271 27.740 -1.316 0.000 2.010 73 C HN 1.002 nan 8.230 nan 0.000 0.483 74 Y N 1.859 122.109 120.300 -0.084 0.000 2.097 74 Y HA -0.225 4.325 4.550 0.000 0.000 0.282 74 Y C 2.608 178.533 175.900 0.040 0.000 1.152 74 Y CA 1.861 60.051 58.100 0.150 0.000 1.136 74 Y CB -0.587 38.027 38.460 0.256 0.000 0.975 74 Y HN 0.281 nan 8.280 nan 0.000 0.498 75 Q N -0.536 119.239 119.800 -0.042 0.000 2.170 75 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 75 Q C 2.216 178.104 176.000 -0.187 0.000 0.976 75 Q CA 1.914 57.627 55.803 -0.149 0.000 0.858 75 Q CB -0.831 27.917 28.738 0.017 0.000 0.907 75 Q HN 0.509 nan 8.270 nan 0.000 0.433 76 T N 1.617 116.086 114.554 -0.142 0.000 2.737 76 T HA -0.062 4.289 4.350 0.000 0.000 0.265 76 T C 1.853 176.411 174.700 -0.236 0.000 1.038 76 T CA 0.743 62.737 62.100 -0.178 0.000 1.144 76 T CB -0.003 68.788 68.868 -0.128 0.000 0.866 76 T HN 0.115 nan 8.240 nan 0.000 0.434 77 I N 1.375 121.775 120.570 -0.284 0.000 2.315 77 I HA -0.049 4.121 4.170 0.000 0.000 0.248 77 I C 2.387 178.298 176.117 -0.343 0.000 1.117 77 I CA 1.231 62.315 61.300 -0.360 0.000 1.404 77 I CB -0.969 36.712 38.000 -0.531 0.000 1.071 77 I HN 0.275 nan 8.210 nan 0.000 0.419 78 K N 1.509 121.669 120.400 -0.399 0.000 2.057 78 K HA -0.247 4.073 4.320 0.000 0.000 0.207 78 K C 2.215 178.681 176.600 -0.224 0.000 1.049 78 K CA 1.669 57.737 56.287 -0.365 0.000 0.931 78 K CB -0.003 32.172 32.500 -0.543 0.000 0.714 78 K HN 0.136 nan 8.250 nan 0.000 0.440 79 K N 0.099 120.375 120.400 -0.208 0.000 2.026 79 K HA -0.126 4.195 4.320 0.000 0.000 0.208 79 K C 1.978 178.499 176.600 -0.131 0.000 1.048 79 K CA 1.310 57.507 56.287 -0.150 0.000 0.929 79 K CB -0.225 32.184 32.500 -0.152 0.000 0.713 79 K HN 0.219 nan 8.250 nan 0.000 0.439 80 A N 1.351 124.081 122.820 -0.149 0.000 1.933 80 A HA -0.152 4.168 4.320 0.000 0.000 0.218 80 A C 2.094 179.628 177.584 -0.084 0.000 1.175 80 A CA 1.463 53.430 52.037 -0.117 0.000 0.628 80 A CB -0.435 18.489 19.000 -0.128 0.000 0.814 80 A HN 0.345 nan 8.150 nan 0.000 0.444 81 R N -0.492 119.949 120.500 -0.098 0.000 2.073 81 R HA -0.077 4.264 4.340 0.000 0.000 0.229 81 R C 1.974 178.251 176.300 -0.039 0.000 1.120 81 R CA 1.608 57.676 56.100 -0.053 0.000 0.967 81 R CB -0.204 30.063 30.300 -0.056 0.000 0.862 81 R HN 0.685 nan 8.270 nan 0.000 0.436 82 E N -0.073 120.093 120.200 -0.056 0.000 2.276 82 E HA 0.003 4.353 4.350 0.000 0.000 0.193 82 E C 0.254 176.833 176.600 -0.035 0.000 0.983 82 E CA 0.385 56.762 56.400 -0.039 0.000 0.861 82 E CB 0.343 30.017 29.700 -0.043 0.000 0.817 82 E HN 0.379 nan 8.360 nan 0.000 0.485 86 E N 0.551 120.760 120.200 0.015 0.000 2.216 86 E HA -0.072 4.279 4.350 0.000 0.000 0.192 86 E C 0.435 177.066 176.600 0.052 0.000 0.988 86 E CA 0.719 57.134 56.400 0.025 0.000 0.834 86 E CB 0.364 30.082 29.700 0.030 0.000 0.772 86 E HN 0.313 nan 8.360 nan 0.000 0.479 87 H N 0.345 119.390 119.070 -0.041 0.000 2.505 87 H HA 0.352 4.909 4.556 0.000 0.000 0.338 87 H C -1.002 174.289 175.328 -0.063 0.000 1.057 87 H CA -0.493 55.526 56.048 -0.048 0.000 1.202 87 H CB 0.602 30.338 29.762 -0.042 0.000 1.466 87 H HN -0.072 nan 8.280 nan 0.000 0.499 88 I N 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