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 3ahp_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPEQLLIFTT CPDADIACRI ATALVEAKLA ACVQIGQAVE SIYQWDNNIC DATA SEQUENCE QSHEVPMQIK CMTTDYPAIE QLVITMHPYE VPEFIATPII GGFGPYLQWI DATA SEQUENCE KDNSPS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.595 176.600 -0.008 0.000 0.988 3 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 3 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 4 P HA 0.293 nan 4.420 nan 0.000 0.272 4 P C 0.443 177.743 177.300 0.000 0.000 1.223 4 P CA -0.293 62.807 63.100 0.000 0.000 0.784 4 P CB 1.232 32.934 31.700 0.003 0.000 0.923 5 E N -0.017 120.185 120.200 0.004 0.000 2.150 5 E HA -0.126 4.224 4.350 0.000 0.000 0.193 5 E C 0.185 176.788 176.600 0.005 0.000 0.985 5 E CA 1.103 57.504 56.400 0.003 0.000 0.814 5 E CB 0.362 30.062 29.700 0.001 0.000 0.752 5 E HN 0.574 nan 8.360 nan 0.000 0.466 6 Q N -0.291 119.516 119.800 0.011 0.000 2.423 6 Q HA 0.576 4.916 4.340 0.000 0.000 0.278 6 Q C -0.967 175.045 176.000 0.020 0.000 1.097 6 Q CA -0.485 55.328 55.803 0.016 0.000 0.809 6 Q CB 2.584 31.334 28.738 0.020 0.000 1.391 6 Q HN -0.023 nan 8.270 nan 0.000 0.428 7 L N 1.346 122.581 121.223 0.021 0.000 2.354 7 L HA 0.584 4.924 4.340 0.000 0.000 0.264 7 L C -1.334 175.531 176.870 -0.009 0.000 1.008 7 L CA -1.176 53.672 54.840 0.014 0.000 0.819 7 L CB 1.672 43.747 42.059 0.027 0.000 1.339 7 L HN 0.375 nan 8.230 nan 0.000 0.420 8 L N 3.279 124.483 121.223 -0.032 0.000 2.298 8 L HA 0.554 4.894 4.340 0.000 0.000 0.284 8 L C -0.673 176.061 176.870 -0.227 0.000 1.013 8 L CA 0.077 54.833 54.840 -0.141 0.000 0.824 8 L CB 1.022 43.009 42.059 -0.120 0.000 1.221 8 L HN 0.340 nan 8.230 nan 0.000 0.418 9 I N 5.272 125.649 120.570 -0.322 0.000 2.354 9 I HA 0.330 4.500 4.170 0.000 0.000 0.292 9 I C -0.848 174.984 176.117 -0.474 0.000 0.989 9 I CA -0.433 60.663 61.300 -0.339 0.000 1.188 9 I CB 1.132 38.913 38.000 -0.364 0.000 1.342 9 I HN 0.415 nan 8.210 nan 0.000 0.457 10 F N 3.907 123.746 119.950 -0.185 0.000 2.421 10 F HA 0.605 5.133 4.527 0.001 0.000 0.337 10 F C 0.579 176.311 175.800 -0.112 0.000 1.105 10 F CA -0.305 57.632 58.000 -0.106 0.000 1.049 10 F CB 1.909 40.876 39.000 -0.056 0.000 1.139 10 F HN 0.326 nan 8.300 nan 0.000 0.479 11 T N 0.783 115.421 114.554 0.139 0.000 2.762 11 T HA 0.600 4.950 4.350 0.000 0.000 0.301 11 T C -1.355 173.447 174.700 0.170 0.000 1.299 11 T CA -0.424 61.778 62.100 0.171 0.000 1.005 11 T CB 1.745 70.768 68.868 0.258 0.000 1.377 11 T HN 0.547 nan 8.240 nan 0.000 0.504 12 T N 1.365 116.034 114.554 0.191 0.000 2.921 12 T HA 0.609 4.959 4.350 0.000 0.000 0.297 12 T C -0.960 173.860 174.700 0.201 0.000 1.013 12 T CA -0.336 61.861 62.100 0.162 0.000 0.990 12 T CB 0.644 69.596 68.868 0.139 0.000 1.023 12 T HN 0.804 nan 8.240 nan 0.000 0.447 13 C N 4.378 123.721 119.300 0.070 0.000 2.454 13 C HA 0.500 4.960 4.460 0.000 0.000 0.336 13 C C -1.221 173.707 174.990 -0.103 0.000 1.189 13 C CA -1.565 57.392 59.018 -0.101 0.000 1.877 13 C CB 1.872 29.516 27.740 -0.159 0.000 2.348 13 C HN 0.647 nan 8.230 nan 0.000 0.508 14 P HA -0.024 nan 4.420 nan 0.000 0.219 14 P C -0.404 176.863 177.300 -0.054 0.000 1.150 14 P CA 1.393 64.417 63.100 -0.127 0.000 0.814 14 P CB 0.026 31.583 31.700 -0.237 0.000 0.787 15 D N -4.208 116.141 120.400 -0.085 0.000 2.596 15 D HA 0.508 5.148 4.640 0.000 0.000 0.262 15 D C 0.672 176.943 176.300 -0.047 0.000 1.210 15 D CA -0.897 53.077 54.000 -0.043 0.000 0.873 15 D CB 0.275 41.052 40.800 -0.038 0.000 1.408 15 D HN -0.170 nan 8.370 nan 0.000 0.441 16 A N 0.224 123.029 122.820 -0.026 0.000 1.933 16 A HA -0.170 4.150 4.320 0.000 0.000 0.218 16 A C 1.505 179.070 177.584 -0.031 0.000 1.175 16 A CA 1.700 53.724 52.037 -0.021 0.000 0.628 16 A CB -0.800 18.193 19.000 -0.010 0.000 0.814 16 A HN 0.657 nan 8.150 nan 0.000 0.444 17 D N -0.000 120.377 120.400 -0.037 0.000 2.097 17 D HA -0.153 4.487 4.640 0.000 0.000 0.197 17 D C 1.900 178.166 176.300 -0.056 0.000 0.984 17 D CA 1.781 55.757 54.000 -0.040 0.000 0.826 17 D CB -0.417 40.361 40.800 -0.036 0.000 0.973 17 D HN 0.655 nan 8.370 nan 0.000 0.460 18 I N -0.228 120.292 120.570 -0.084 0.000 2.394 18 I HA -0.085 4.085 4.170 0.000 0.000 0.251 18 I C 2.113 178.165 176.117 -0.107 0.000 1.136 18 I CA 1.317 62.547 61.300 -0.116 0.000 1.425 18 I CB -0.112 37.776 38.000 -0.188 0.000 1.079 18 I HN -0.128 nan 8.210 nan 0.000 0.425 19 A N 0.151 122.919 122.820 -0.086 0.000 1.873 19 A HA -0.213 4.107 4.320 0.000 0.000 0.215 19 A C 2.562 180.128 177.584 -0.030 0.000 1.186 19 A CA 1.534 53.538 52.037 -0.054 0.000 0.616 19 A CB -1.628 17.354 19.000 -0.030 0.000 0.823 19 A HN 0.739 nan 8.150 nan 0.000 0.442 20 C N 0.826 120.110 119.300 -0.026 0.000 2.429 20 C HA -0.099 4.361 4.460 0.000 0.000 0.277 20 C C 2.981 177.960 174.990 -0.018 0.000 1.262 20 C CA 1.497 60.506 59.018 -0.015 0.000 1.733 20 C CB -1.273 26.459 27.740 -0.012 0.000 2.010 20 C HN 0.715 nan 8.230 nan 0.000 0.483 21 R N 0.580 121.062 120.500 -0.030 0.000 2.148 21 R HA 0.049 4.389 4.340 0.000 0.000 0.223 21 R C 2.003 178.285 176.300 -0.030 0.000 1.088 21 R CA 1.741 57.824 56.100 -0.029 0.000 0.985 21 R CB -0.563 29.717 30.300 -0.034 0.000 0.880 21 R HN 0.531 nan 8.270 nan 0.000 0.451 22 I N 1.562 122.110 120.570 -0.036 0.000 2.353 22 I HA -0.116 4.054 4.170 0.000 0.000 0.248 22 I C 2.673 178.785 176.117 -0.009 0.000 1.119 22 I CA 1.070 62.355 61.300 -0.026 0.000 1.417 22 I CB -0.485 37.498 38.000 -0.029 0.000 1.078 22 I HN 0.308 nan 8.210 nan 0.000 0.421 23 A N 0.856 123.674 122.820 -0.003 0.000 1.908 23 A HA -0.198 4.122 4.320 0.000 0.000 0.218 23 A C 2.382 179.967 177.584 0.001 0.000 1.181 23 A CA 2.474 54.515 52.037 0.006 0.000 0.627 23 A CB -1.043 17.963 19.000 0.010 0.000 0.818 23 A HN 0.380 nan 8.150 nan 0.000 0.445 24 T N 0.221 114.773 114.554 -0.003 0.000 2.777 24 T HA 0.037 4.387 4.350 0.000 0.000 0.266 24 T C 2.235 176.929 174.700 -0.010 0.000 1.040 24 T CA 1.415 63.513 62.100 -0.004 0.000 1.141 24 T CB -0.445 68.420 68.868 -0.006 0.000 0.868 24 T HN 0.599 nan 8.240 nan 0.000 0.444 25 A N 1.339 124.151 122.820 -0.015 0.000 1.883 25 A HA -0.035 4.285 4.320 0.000 0.000 0.217 25 A C 2.176 179.747 177.584 -0.021 0.000 1.186 25 A CA 1.260 53.286 52.037 -0.019 0.000 0.624 25 A CB -0.815 18.170 19.000 -0.023 0.000 0.822 25 A HN 0.371 nan 8.150 nan 0.000 0.444 26 L N -0.300 120.913 121.223 -0.017 0.000 2.291 26 L HA -0.041 4.299 4.340 0.000 0.000 0.214 26 L C 2.386 179.240 176.870 -0.027 0.000 1.120 26 L CA 1.849 56.677 54.840 -0.019 0.000 0.799 26 L CB -0.032 42.024 42.059 -0.005 0.000 0.925 26 L HN 0.388 nan 8.230 nan 0.000 0.446 27 V N -3.714 116.187 119.914 -0.021 0.000 3.125 27 V HA 0.010 4.130 4.120 0.000 0.000 0.249 27 V C 2.093 178.168 176.094 -0.031 0.000 1.113 27 V CA 0.820 63.103 62.300 -0.029 0.000 1.106 27 V CB -0.044 31.773 31.823 -0.011 0.000 0.768 27 V HN 0.370 nan 8.190 nan 0.000 0.468 28 E N 1.103 121.290 120.200 -0.022 0.000 2.118 28 E HA -0.095 4.255 4.350 0.000 0.000 0.195 28 E C 2.060 178.642 176.600 -0.031 0.000 0.992 28 E CA 1.647 58.033 56.400 -0.022 0.000 0.804 28 E CB -0.306 29.384 29.700 -0.017 0.000 0.741 28 E HN 0.764 nan 8.360 nan 0.000 0.458 29 A N 0.253 123.053 122.820 -0.035 0.000 2.238 29 A HA -0.006 4.315 4.320 0.000 0.000 0.208 29 A C 0.312 177.866 177.584 -0.050 0.000 1.177 29 A CA 0.286 52.300 52.037 -0.039 0.000 0.804 29 A CB -0.150 18.828 19.000 -0.037 0.000 0.823 29 A HN 0.190 nan 8.150 nan 0.000 0.482 30 K N -1.528 118.835 120.400 -0.061 0.000 3.069 30 K HA -0.197 4.123 4.320 0.000 0.000 0.267 30 K C 0.409 176.955 176.600 -0.091 0.000 1.082 30 K CA 0.907 57.140 56.287 -0.089 0.000 0.782 30 K CB -2.018 30.427 32.500 -0.092 0.000 1.230 30 K HN 0.551 nan 8.250 nan 0.000 0.488 31 L N -0.710 120.470 121.223 -0.071 0.000 2.357 31 L HA 0.157 4.497 4.340 0.000 0.000 0.211 31 L C 0.925 177.757 176.870 -0.063 0.000 1.075 31 L CA 0.542 55.346 54.840 -0.060 0.000 0.830 31 L CB 0.366 42.399 42.059 -0.044 0.000 0.996 31 L HN 0.330 nan 8.230 nan 0.000 0.467 32 A N -1.077 121.702 122.820 -0.068 0.000 2.365 32 A HA 0.684 5.004 4.320 0.000 0.000 0.318 32 A C 0.602 178.111 177.584 -0.126 0.000 1.091 32 A CA 0.061 52.052 52.037 -0.075 0.000 0.763 32 A CB 1.449 20.429 19.000 -0.033 0.000 1.248 32 A HN 0.117 nan 8.150 nan 0.000 0.442 33 A N 0.564 123.269 122.820 -0.191 0.000 1.929 33 A HA 0.283 4.603 4.320 0.000 0.000 0.216 33 A C 1.029 178.540 177.584 -0.123 0.000 1.176 33 A CA 1.552 53.363 52.037 -0.376 0.000 0.628 33 A CB -0.540 18.104 19.000 -0.593 0.000 0.816 33 A HN 1.758 nan 8.150 nan 0.000 0.444 34 C N -1.064 118.257 119.300 0.034 0.000 2.891 34 C HA 0.608 5.068 4.460 0.000 0.000 0.342 34 C C -1.471 173.569 174.990 0.083 0.000 1.126 34 C CA -0.691 58.418 59.018 0.153 0.000 1.322 34 C CB 0.926 28.864 27.740 0.330 0.000 1.763 34 C HN 0.336 nan 8.230 nan 0.000 0.491 35 V N 5.592 125.547 119.914 0.068 0.000 2.487 35 V HA 0.531 4.651 4.120 0.000 0.000 0.298 35 V C -0.312 175.805 176.094 0.039 0.000 1.028 35 V CA -0.323 61.999 62.300 0.035 0.000 0.860 35 V CB 1.541 33.378 31.823 0.024 0.000 0.991 35 V HN 0.902 nan 8.190 nan 0.000 0.427 36 Q N 4.457 124.269 119.800 0.020 0.000 2.290 36 Q HA 0.666 5.006 4.340 0.000 0.000 0.259 36 Q C -1.382 174.630 176.000 0.020 0.000 0.941 36 Q CA -0.492 55.324 55.803 0.022 0.000 0.912 36 Q CB 1.508 30.254 28.738 0.014 0.000 1.244 36 Q HN 0.774 nan 8.270 nan 0.000 0.441 37 I N 3.768 124.353 120.570 0.025 0.000 2.362 37 I HA 0.438 4.609 4.170 0.000 0.000 0.289 37 I C 0.570 176.706 176.117 0.031 0.000 0.994 37 I CA -0.749 60.567 61.300 0.027 0.000 1.158 37 I CB 1.710 39.722 38.000 0.020 0.000 1.315 37 I HN 0.760 nan 8.210 nan 0.000 0.451 38 G N 4.667 113.492 108.800 0.041 0.000 2.547 38 G HA2 0.430 4.390 3.960 0.000 0.000 0.291 38 G HA3 0.430 4.390 3.960 0.000 0.000 0.291 38 G C -0.551 174.372 174.900 0.039 0.000 1.211 38 G CA -0.413 44.714 45.100 0.044 0.000 0.950 38 G HN 0.577 nan 8.290 nan 0.000 0.504 39 Q N -0.704 119.118 119.800 0.037 0.000 2.318 39 Q HA 0.499 4.839 4.340 0.000 0.000 0.222 39 Q C 0.725 176.754 176.000 0.047 0.000 1.003 39 Q CA -0.492 55.331 55.803 0.033 0.000 0.936 39 Q CB 1.194 29.948 28.738 0.025 0.000 1.204 39 Q HN 0.700 nan 8.270 nan 0.000 0.524 40 A N 0.656 123.505 122.820 0.048 0.000 2.475 40 A HA 0.329 4.649 4.320 0.000 0.000 0.239 40 A C -0.472 177.176 177.584 0.107 0.000 1.087 40 A CA -0.086 51.999 52.037 0.080 0.000 0.779 40 A CB 0.457 19.500 19.000 0.072 0.000 1.036 40 A HN 0.405 nan 8.150 nan 0.000 0.506 41 V N 0.391 120.393 119.914 0.147 0.000 2.891 41 V HA 0.352 4.472 4.120 0.000 0.000 0.304 41 V C -0.820 175.353 176.094 0.132 0.000 1.171 41 V CA -0.518 61.854 62.300 0.121 0.000 0.943 41 V CB 2.107 33.986 31.823 0.094 0.000 1.037 41 V HN 1.078 nan 8.190 nan 0.000 0.427 42 E N 2.756 123.007 120.200 0.084 0.000 2.115 42 E HA 0.544 4.894 4.350 0.000 0.000 0.282 42 E C -0.685 175.925 176.600 0.017 0.000 0.987 42 E CA -0.056 56.338 56.400 -0.010 0.000 0.797 42 E CB 1.256 30.938 29.700 -0.030 0.000 1.086 42 E HN 0.639 nan 8.360 nan 0.000 0.397 43 S N 4.871 120.595 115.700 0.040 0.000 2.480 43 S HA 0.468 4.938 4.470 0.000 0.000 0.286 43 S C -0.189 174.512 174.600 0.168 0.000 1.180 43 S CA -0.608 57.663 58.200 0.119 0.000 1.075 43 S CB 0.484 63.775 63.200 0.151 0.000 0.996 43 S HN 0.469 nan 8.310 nan 0.000 0.487 44 I N 4.551 125.214 120.570 0.154 0.000 2.436 44 I HA 0.532 4.702 4.170 0.000 0.000 0.289 44 I C -0.955 175.258 176.117 0.160 0.000 1.010 44 I CA -0.840 60.505 61.300 0.075 0.000 1.098 44 I CB 1.364 39.368 38.000 0.008 0.000 1.266 44 I HN 0.788 nan 8.210 nan 0.000 0.434 45 Y N 3.188 123.493 120.300 0.008 0.000 2.689 45 Y HA 0.559 5.109 4.550 0.000 0.000 0.333 45 Y C -1.334 174.596 175.900 0.051 0.000 1.208 45 Y CA -1.212 56.902 58.100 0.023 0.000 1.055 45 Y CB 1.295 39.763 38.460 0.014 0.000 1.304 45 Y HN 0.489 nan 8.280 nan 0.000 0.455 46 Q N 1.169 121.078 119.800 0.182 0.000 2.307 46 Q HA 0.319 4.659 4.340 0.000 0.000 0.262 46 Q C -1.120 175.066 176.000 0.310 0.000 0.961 46 Q CA -0.500 55.379 55.803 0.127 0.000 0.882 46 Q CB 1.176 29.967 28.738 0.088 0.000 1.264 46 Q HN 0.883 nan 8.270 nan 0.000 0.446 47 W N 2.787 124.111 121.300 0.040 0.000 3.638 47 W HA 0.274 4.934 4.660 0.001 0.000 0.226 47 W C 0.260 176.795 176.519 0.026 0.000 1.065 47 W CA 0.331 57.725 57.345 0.081 0.000 1.751 47 W CB 0.595 30.133 29.460 0.129 0.000 0.873 47 W HN 0.686 nan 8.180 nan 0.000 0.786 48 D N 0.534 120.858 120.400 -0.126 0.000 2.525 48 D HA 0.099 4.739 4.640 0.000 0.000 0.229 48 D C 0.592 176.807 176.300 -0.141 0.000 1.202 48 D CA 0.278 54.098 54.000 -0.301 0.000 0.828 48 D CB -0.491 40.112 40.800 -0.328 0.000 1.008 48 D HN 0.018 nan 8.370 nan 0.000 0.493 49 N N 0.398 119.059 118.700 -0.066 0.000 2.753 49 N HA -0.216 4.524 4.740 0.000 0.000 0.251 49 N C -1.023 174.470 175.510 -0.029 0.000 1.097 49 N CA 0.608 53.638 53.050 -0.035 0.000 0.786 49 N CB -1.238 37.221 38.487 -0.047 0.000 1.137 49 N HN 0.405 nan 8.380 nan 0.000 0.566 50 N N -0.451 118.235 118.700 -0.023 0.000 2.362 50 N HA 0.567 5.307 4.740 0.000 0.000 0.299 50 N C -0.382 175.109 175.510 -0.032 0.000 1.170 50 N CA -0.574 52.462 53.050 -0.023 0.000 0.825 50 N CB 1.342 39.816 38.487 -0.022 0.000 1.299 50 N HN 0.040 nan 8.380 nan 0.000 0.502 51 I N 1.509 122.045 120.570 -0.057 0.000 2.337 51 I HA 0.250 4.420 4.170 0.000 0.000 0.291 51 I C -0.425 175.588 176.117 -0.174 0.000 1.046 51 I CA -0.227 61.010 61.300 -0.105 0.000 1.324 51 I CB 0.105 38.062 38.000 -0.072 0.000 1.409 51 I HN 0.373 nan 8.210 nan 0.000 0.494 52 C N 4.662 123.740 119.300 -0.370 0.000 2.470 52 C HA 0.564 5.024 4.460 0.000 0.000 0.341 52 C C 0.050 174.761 174.990 -0.464 0.000 1.190 52 C CA -0.612 58.117 59.018 -0.481 0.000 1.904 52 C CB 1.476 28.747 27.740 -0.781 0.000 2.354 52 C HN 0.673 nan 8.230 nan 0.000 0.509 53 Q N 1.292 120.938 119.800 -0.257 0.000 2.589 53 Q HA 0.378 4.718 4.340 0.000 0.000 0.245 53 Q C -1.213 174.735 176.000 -0.087 0.000 0.931 53 Q CA 0.190 55.903 55.803 -0.151 0.000 0.730 53 Q CB 1.209 29.869 28.738 -0.129 0.000 1.315 53 Q HN 0.889 nan 8.270 nan 0.000 0.469 54 S N 2.152 117.871 115.700 0.031 0.000 2.525 54 S HA 0.452 4.923 4.470 0.000 0.000 0.290 54 S C -0.783 173.763 174.600 -0.089 0.000 1.152 54 S CA -0.748 57.485 58.200 0.056 0.000 1.072 54 S CB 0.782 64.120 63.200 0.230 0.000 1.027 54 S HN 0.474 nan 8.310 nan 0.000 0.500 55 H N 2.471 121.601 119.070 0.100 0.000 2.562 55 H HA 0.464 5.020 4.556 0.000 0.000 0.314 55 H C 0.029 175.399 175.328 0.070 0.000 1.079 55 H CA 0.042 56.135 56.048 0.075 0.000 1.349 55 H CB 0.703 30.496 29.762 0.052 0.000 1.432 55 H HN 0.671 nan 8.280 nan 0.000 0.479 56 E N 1.287 121.592 120.200 0.175 0.000 2.429 56 E HA 0.361 4.711 4.350 0.000 0.000 0.276 56 E C -0.810 175.846 176.600 0.093 0.000 0.953 56 E CA -1.144 55.323 56.400 0.112 0.000 0.787 56 E CB 3.002 32.766 29.700 0.107 0.000 1.307 56 E HN 0.345 nan 8.360 nan 0.000 0.458 57 V N -1.134 118.816 119.914 0.060 0.000 2.513 57 V HA 0.641 4.761 4.120 0.000 0.000 0.299 57 V C -2.627 173.506 176.094 0.065 0.000 1.035 57 V CA -2.325 60.008 62.300 0.056 0.000 0.889 57 V CB 1.262 33.104 31.823 0.033 0.000 0.988 57 V HN 0.498 nan 8.190 nan 0.000 0.440 58 P HA 0.557 nan 4.420 nan 0.000 0.290 58 P C -1.091 176.258 177.300 0.083 0.000 1.275 58 P CA -0.599 62.559 63.100 0.098 0.000 0.841 58 P CB 1.698 33.465 31.700 0.113 0.000 1.042 59 M N 1.662 121.316 119.600 0.089 0.000 2.464 59 M HA 0.355 4.835 4.480 0.000 0.000 0.308 59 M C -0.246 176.048 176.300 -0.009 0.000 1.127 59 M CA -0.469 54.858 55.300 0.045 0.000 0.913 59 M CB 3.027 35.656 32.600 0.050 0.000 1.689 59 M HN 0.287 nan 8.290 nan 0.000 0.445 60 Q N 2.601 122.357 119.800 -0.072 0.000 2.331 60 Q HA 0.672 5.012 4.340 0.000 0.000 0.267 60 Q C -1.410 174.500 176.000 -0.149 0.000 1.006 60 Q CA -0.490 55.177 55.803 -0.227 0.000 0.818 60 Q CB 3.018 31.604 28.738 -0.254 0.000 1.276 60 Q HN 0.608 nan 8.270 nan 0.000 0.450 61 I N 2.489 122.947 120.570 -0.187 0.000 2.406 61 I HA 0.331 4.501 4.170 0.000 0.000 0.290 61 I C -0.713 175.350 176.117 -0.090 0.000 0.999 61 I CA -0.629 60.615 61.300 -0.094 0.000 1.124 61 I CB 1.583 39.543 38.000 -0.067 0.000 1.289 61 I HN 0.280 nan 8.210 nan 0.000 0.441 62 K N 5.998 126.385 120.400 -0.023 0.000 2.235 62 K HA 0.735 5.055 4.320 0.000 0.000 0.266 62 K C -0.941 175.650 176.600 -0.014 0.000 0.980 62 K CA -0.442 55.850 56.287 0.009 0.000 0.849 62 K CB 1.546 34.113 32.500 0.112 0.000 1.098 62 K HN 0.785 nan 8.250 nan 0.000 0.445 63 C N 0.638 119.928 119.300 -0.017 0.000 3.306 63 C HA 0.537 4.997 4.460 0.000 0.000 0.335 63 C C -1.101 173.880 174.990 -0.014 0.000 1.382 63 C CA -1.318 57.683 59.018 -0.029 0.000 1.254 63 C CB 0.873 28.611 27.740 -0.004 0.000 1.555 63 C HN 0.619 nan 8.230 nan 0.000 0.463 64 M N 2.570 122.157 119.600 -0.021 0.000 2.211 64 M HA 0.243 4.723 4.480 0.000 0.000 0.356 64 M C 1.420 177.742 176.300 0.037 0.000 1.216 64 M CA 0.154 55.450 55.300 -0.006 0.000 1.134 64 M CB 0.876 33.460 32.600 -0.027 0.000 1.564 64 M HN 0.974 nan 8.290 nan 0.000 0.463 65 T N 1.249 115.827 114.554 0.041 0.000 2.685 65 T HA -0.168 4.182 4.350 0.000 0.000 0.268 65 T C 1.740 176.494 174.700 0.092 0.000 1.034 65 T CA 2.330 64.469 62.100 0.065 0.000 1.149 65 T CB -0.115 68.765 68.868 0.020 0.000 0.860 65 T HN 0.790 nan 8.240 nan 0.000 0.449 66 T N 1.448 116.034 114.554 0.052 0.000 2.803 66 T HA -0.126 4.224 4.350 0.000 0.000 0.269 66 T C 1.279 176.016 174.700 0.061 0.000 1.052 66 T CA 1.183 63.311 62.100 0.047 0.000 1.136 66 T CB -0.448 68.430 68.868 0.017 0.000 0.864 66 T HN 0.381 nan 8.240 nan 0.000 0.467 67 D N -0.271 120.162 120.400 0.055 0.000 2.349 67 D HA 0.006 4.646 4.640 0.000 0.000 0.224 67 D C 1.271 177.615 176.300 0.073 0.000 1.029 67 D CA 0.108 54.133 54.000 0.042 0.000 0.879 67 D CB -0.246 40.556 40.800 0.003 0.000 0.906 67 D HN 0.563 nan 8.370 nan 0.000 0.528 68 Y N 2.266 122.583 120.300 0.030 0.000 2.128 68 Y HA -0.146 4.404 4.550 0.000 0.000 0.284 68 Y C -0.840 175.108 175.900 0.081 0.000 1.154 68 Y CA 1.564 59.705 58.100 0.069 0.000 1.149 68 Y CB -1.021 37.480 38.460 0.069 0.000 0.976 68 Y HN -0.012 nan 8.280 nan 0.000 0.505 69 P HA -0.165 nan 4.420 nan 0.000 0.218 69 P C 1.190 178.411 177.300 -0.132 0.000 1.148 69 P CA 2.343 65.434 63.100 -0.014 0.000 0.822 69 P CB -0.243 31.509 31.700 0.087 0.000 0.784 70 A N -1.076 121.687 122.820 -0.094 0.000 1.898 70 A HA -0.069 4.251 4.320 0.000 0.000 0.214 70 A C 2.162 179.670 177.584 -0.127 0.000 1.183 70 A CA 0.904 52.887 52.037 -0.091 0.000 0.622 70 A CB -1.397 17.571 19.000 -0.052 0.000 0.824 70 A HN 0.068 nan 8.150 nan 0.000 0.444 71 I N -0.303 120.189 120.570 -0.130 0.000 2.163 71 I HA -0.283 3.887 4.170 0.000 0.000 0.243 71 I C 2.558 178.564 176.117 -0.185 0.000 1.085 71 I CA 1.801 63.044 61.300 -0.094 0.000 1.347 71 I CB -0.235 37.755 38.000 -0.018 0.000 1.044 71 I HN 0.522 nan 8.210 nan 0.000 0.408 72 E N 0.506 120.464 120.200 -0.403 0.000 2.021 72 E HA -0.364 3.986 4.350 0.000 0.000 0.200 72 E C 2.194 178.481 176.600 -0.522 0.000 1.015 72 E CA 2.007 57.987 56.400 -0.699 0.000 0.824 72 E CB -0.094 29.195 29.700 -0.685 0.000 0.762 72 E HN 0.318 nan 8.360 nan 0.000 0.454 73 Q N 0.188 119.801 119.800 -0.310 0.000 2.135 73 Q HA -0.175 4.166 4.340 0.000 0.000 0.204 73 Q C 2.096 177.987 176.000 -0.182 0.000 0.981 73 Q CA 1.233 56.909 55.803 -0.211 0.000 0.856 73 Q CB -0.316 28.342 28.738 -0.134 0.000 0.902 73 Q HN 0.302 nan 8.270 nan 0.000 0.425 74 L N -1.005 120.120 121.223 -0.163 0.000 2.027 74 L HA -0.114 4.226 4.340 0.000 0.000 0.206 74 L C 2.050 178.852 176.870 -0.112 0.000 1.074 74 L CA 1.477 56.250 54.840 -0.111 0.000 0.745 74 L CB -0.707 41.303 42.059 -0.081 0.000 0.898 74 L HN 0.121 nan 8.230 nan 0.000 0.433 75 V N -0.782 119.039 119.914 -0.155 0.000 2.427 75 V HA -0.247 3.874 4.120 0.000 0.000 0.248 75 V C 2.396 178.411 176.094 -0.132 0.000 1.051 75 V CA 1.572 63.801 62.300 -0.118 0.000 1.048 75 V CB -0.392 31.364 31.823 -0.111 0.000 0.666 75 V HN 0.321 nan 8.190 nan 0.000 0.456 76 I N 0.002 120.421 120.570 -0.251 0.000 2.333 76 I HA -0.145 4.025 4.170 0.000 0.000 0.246 76 I C 2.526 178.592 176.117 -0.086 0.000 1.106 76 I CA 1.686 62.866 61.300 -0.200 0.000 1.411 76 I CB -0.744 37.086 38.000 -0.283 0.000 1.082 76 I HN 0.257 nan 8.210 nan 0.000 0.420 77 T N 0.364 114.865 114.554 -0.088 0.000 2.665 77 T HA -0.235 4.115 4.350 0.000 0.000 0.268 77 T C 1.890 176.574 174.700 -0.027 0.000 1.035 77 T CA 1.693 63.763 62.100 -0.051 0.000 1.151 77 T CB -0.262 68.571 68.868 -0.057 0.000 0.862 77 T HN 0.257 nan 8.240 nan 0.000 0.438 78 M N -0.256 119.325 119.600 -0.032 0.000 2.394 78 M HA 0.047 4.527 4.480 0.000 0.000 0.264 78 M C 0.922 177.208 176.300 -0.024 0.000 1.073 78 M CA 0.546 55.827 55.300 -0.032 0.000 1.111 78 M CB -0.227 32.346 32.600 -0.044 0.000 1.401 78 M HN 0.294 nan 8.290 nan 0.000 0.448 79 H N 1.786 120.800 119.070 -0.094 0.000 2.764 79 H HA 0.045 4.602 4.556 0.001 0.000 0.341 79 H C -1.524 173.742 175.328 -0.103 0.000 1.072 79 H CA -1.292 54.688 56.048 -0.113 0.000 1.444 79 H CB 1.027 30.721 29.762 -0.112 0.000 1.458 79 H HN -0.088 nan 8.280 nan 0.000 0.572 80 P HA -0.168 nan 4.420 nan 0.000 0.218 80 P C -0.407 177.029 177.300 0.226 0.000 1.149 80 P CA 1.032 64.151 63.100 0.032 0.000 0.817 80 P CB 0.244 31.865 31.700 -0.132 0.000 0.785 81 Y N 0.837 121.328 120.300 0.319 0.000 2.336 81 Y HA 0.087 4.637 4.550 0.001 0.000 0.331 81 Y C 2.109 177.983 175.900 -0.044 0.000 1.211 81 Y CA -1.255 56.871 58.100 0.045 0.000 1.346 81 Y CB -0.027 38.382 38.460 -0.086 0.000 1.271 81 Y HN -0.059 nan 8.280 nan 0.000 0.538 82 E N 1.059 121.329 120.200 0.117 0.000 2.051 82 E HA -0.093 4.257 4.350 0.000 0.000 0.192 82 E C 0.024 176.616 176.600 -0.014 0.000 0.991 82 E CA 1.561 57.981 56.400 0.033 0.000 0.799 82 E CB 0.109 29.822 29.700 0.021 0.000 0.748 82 E HN 0.260 nan 8.360 nan 0.000 0.449 83 V N 2.483 122.375 119.914 -0.037 0.000 2.383 83 V HA 0.271 4.391 4.120 0.000 0.000 0.264 83 V C -2.735 173.299 176.094 -0.100 0.000 1.001 83 V CA -1.728 60.533 62.300 -0.065 0.000 0.828 83 V CB 1.026 32.828 31.823 -0.035 0.000 1.069 83 V HN -0.061 nan 8.190 nan 0.000 0.451 84 P HA 0.346 nan 4.420 nan 0.000 0.278 84 P C -0.612 176.640 177.300 -0.080 0.000 1.266 84 P CA -0.383 62.554 63.100 -0.271 0.000 0.807 84 P CB 0.691 31.861 31.700 -0.883 0.000 1.094 85 E N 0.603 120.797 120.200 -0.010 0.000 2.290 85 E HA 0.290 4.641 4.350 0.000 0.000 0.277 85 E C -1.688 175.047 176.600 0.225 0.000 1.035 85 E CA -0.285 56.165 56.400 0.084 0.000 0.873 85 E CB 0.028 29.765 29.700 0.062 0.000 1.029 85 E HN 0.326 nan 8.360 nan 0.000 0.419 86 F N 6.595 126.568 119.950 0.038 0.000 2.991 86 F HA 0.310 4.837 4.527 -0.000 0.000 0.355 86 F C -1.508 174.364 175.800 0.121 0.000 1.262 86 F CA -0.632 57.414 58.000 0.076 0.000 1.127 86 F CB 0.778 39.802 39.000 0.040 0.000 1.447 86 F HN 0.442 nan 8.300 nan 0.000 0.584 87 I N 2.590 123.095 120.570 -0.107 0.000 2.686 87 I HA 0.968 5.138 4.170 0.000 0.000 0.295 87 I C -1.167 174.925 176.117 -0.042 0.000 1.114 87 I CA -1.044 60.255 61.300 -0.001 0.000 1.038 87 I CB 2.056 40.091 38.000 0.059 0.000 1.238 87 I HN 0.588 nan 8.210 nan 0.000 0.420 88 A N 3.617 126.438 122.820 0.001 0.000 2.305 88 A HA 0.830 5.150 4.320 0.000 0.000 0.322 88 A C -0.244 177.363 177.584 0.039 0.000 1.187 88 A CA -0.454 51.580 52.037 -0.006 0.000 0.825 88 A CB 1.282 20.236 19.000 -0.076 0.000 1.164 88 A HN 0.783 nan 8.150 nan 0.000 0.498 89 T N 3.717 118.315 114.554 0.072 0.000 2.876 89 T HA 0.653 5.003 4.350 0.000 0.000 0.289 89 T C -2.883 171.849 174.700 0.053 0.000 1.014 89 T CA -1.096 61.062 62.100 0.097 0.000 0.986 89 T CB 1.690 70.701 68.868 0.239 0.000 1.021 89 T HN 0.483 nan 8.240 nan 0.000 0.458 90 P HA 0.379 nan 4.420 nan 0.000 0.276 90 P C -0.758 176.567 177.300 0.043 0.000 1.230 90 P CA -0.328 62.788 63.100 0.028 0.000 0.776 90 P CB 0.354 32.065 31.700 0.020 0.000 0.888 91 I N 4.305 124.898 120.570 0.039 0.000 2.342 91 I HA 0.223 4.393 4.170 0.000 0.000 0.291 91 I C 1.455 177.599 176.117 0.044 0.000 1.010 91 I CA -0.154 61.176 61.300 0.050 0.000 1.308 91 I CB 0.714 38.751 38.000 0.061 0.000 1.400 91 I HN 0.368 nan 8.210 nan 0.000 0.488 92 I N 2.456 123.055 120.570 0.047 0.000 4.225 92 I HA 0.659 4.829 4.170 0.000 0.000 0.327 92 I C 0.364 176.509 176.117 0.046 0.000 1.422 92 I CA -0.184 61.140 61.300 0.039 0.000 1.150 92 I CB 0.562 38.581 38.000 0.032 0.000 1.192 92 I HN 0.530 nan 8.210 nan 0.000 0.440 93 G N -0.396 108.441 108.800 0.060 0.000 2.506 93 G HA2 0.654 4.614 3.960 0.000 0.000 0.292 93 G HA3 0.654 4.614 3.960 0.000 0.000 0.292 93 G C -1.039 173.919 174.900 0.097 0.000 1.425 93 G CA -0.257 44.885 45.100 0.070 0.000 0.788 93 G HN 0.544 nan 8.290 nan 0.000 0.490 94 G N -1.609 107.263 108.800 0.120 0.000 2.313 94 G HA2 0.517 4.477 3.960 0.000 0.000 0.296 94 G HA3 0.517 4.477 3.960 0.000 0.000 0.296 94 G C -1.528 173.511 174.900 0.231 0.000 1.356 94 G CA -0.675 44.526 45.100 0.168 0.000 0.833 94 G HN 1.321 nan 8.290 nan 0.000 0.552 95 F N 2.469 122.468 119.950 0.082 0.000 2.571 95 F HA 0.452 4.979 4.527 -0.000 0.000 0.384 95 F C 1.615 177.489 175.800 0.124 0.000 1.058 95 F CA 0.494 58.544 58.000 0.084 0.000 1.200 95 F CB 1.015 40.056 39.000 0.068 0.000 1.077 95 F HN 0.697 nan 8.300 nan 0.000 0.558 96 G N 6.447 115.100 108.800 -0.246 0.000 2.529 96 G HA2 -0.258 3.703 3.960 0.000 0.000 0.219 96 G HA3 -0.258 3.703 3.960 0.000 0.000 0.219 96 G C -0.808 173.902 174.900 -0.317 0.000 1.177 96 G CA 0.822 45.769 45.100 -0.254 0.000 0.773 96 G HN 0.574 nan 8.290 nan 0.000 0.573 97 P HA -0.114 nan 4.420 nan 0.000 0.218 97 P C 1.280 178.532 177.300 -0.080 0.000 1.148 97 P CA 0.866 63.756 63.100 -0.350 0.000 0.822 97 P CB -0.110 31.308 31.700 -0.471 0.000 0.784 98 Y N 0.181 120.421 120.300 -0.100 0.000 2.184 98 Y HA -0.121 4.429 4.550 -0.000 0.000 0.290 98 Y C 2.123 178.131 175.900 0.180 0.000 1.129 98 Y CA 1.312 59.484 58.100 0.119 0.000 1.144 98 Y CB -0.745 37.823 38.460 0.180 0.000 0.995 98 Y HN -0.238 nan 8.280 nan 0.000 0.513 99 L N -0.140 121.149 121.223 0.110 0.000 2.042 99 L HA -0.248 4.092 4.340 0.000 0.000 0.210 99 L C 2.445 179.298 176.870 -0.029 0.000 1.076 99 L CA 1.731 56.593 54.840 0.036 0.000 0.749 99 L CB -0.732 41.363 42.059 0.060 0.000 0.893 99 L HN 0.249 nan 8.230 nan 0.000 0.432 100 Q N -0.277 119.509 119.800 -0.022 0.000 2.170 100 Q HA -0.250 4.090 4.340 0.000 0.000 0.203 100 Q C 1.955 177.959 176.000 0.006 0.000 0.976 100 Q CA 1.774 57.565 55.803 -0.021 0.000 0.858 100 Q CB -0.407 28.313 28.738 -0.029 0.000 0.907 100 Q HN 0.537 nan 8.270 nan 0.000 0.433 101 W N -0.181 121.000 121.300 -0.198 0.000 2.436 101 W HA 0.006 4.665 4.660 -0.001 0.000 0.284 101 W C 1.292 177.676 176.519 -0.226 0.000 1.225 101 W CA 0.998 58.222 57.345 -0.200 0.000 1.271 101 W CB -0.055 29.277 29.460 -0.214 0.000 1.114 101 W HN 0.137 nan 8.180 nan 0.000 0.559 102 I N 0.986 121.392 120.570 -0.273 0.000 2.179 102 I HA -0.331 3.839 4.170 0.000 0.000 0.242 102 I C 2.555 178.504 176.117 -0.280 0.000 1.088 102 I CA 1.883 62.958 61.300 -0.375 0.000 1.357 102 I CB -0.755 37.112 38.000 -0.222 0.000 1.051 102 I HN -0.066 nan 8.210 nan 0.000 0.409 103 K N 0.950 121.248 120.400 -0.170 0.000 2.032 103 K HA -0.232 4.088 4.320 0.000 0.000 0.209 103 K C 1.488 178.003 176.600 -0.141 0.000 1.048 103 K CA 1.924 58.138 56.287 -0.123 0.000 0.927 103 K CB -0.045 32.411 32.500 -0.075 0.000 0.712 103 K HN 0.172 nan 8.250 nan 0.000 0.441 104 D N -0.239 120.067 120.400 -0.156 0.000 2.378 104 D HA -0.090 4.550 4.640 0.000 0.000 0.222 104 D C 1.017 177.210 176.300 -0.178 0.000 0.980 104 D CA 0.837 54.756 54.000 -0.135 0.000 0.907 104 D CB 0.026 40.769 40.800 -0.095 0.000 0.899 104 D HN 0.329 nan 8.370 nan 0.000 0.527 105 N N -1.082 117.467 118.700 -0.252 0.000 2.382 105 N HA -0.031 4.709 4.740 0.000 0.000 0.200 105 N C -0.530 174.842 175.510 -0.229 0.000 1.122 105 N CA -0.054 52.805 53.050 -0.318 0.000 0.870 105 N CB 0.720 38.854 38.487 -0.588 0.000 1.176 105 N HN -0.123 nan 8.380 nan 0.000 0.474 106 S N 0.432 116.018 115.700 -0.190 0.000 2.499 106 S HA 0.322 4.792 4.470 0.000 0.000 0.275 106 S C -1.936 172.606 174.600 -0.096 0.000 1.257 106 S CA -1.092 57.032 58.200 -0.126 0.000 1.050 106 S CB 1.479 64.618 63.200 -0.103 0.000 0.937 106 S HN 0.082 nan 8.310 nan 0.000 0.490 107 P HA 0.121 nan 4.420 nan 0.000 0.225 107 P C 0.431 177.704 177.300 -0.045 0.000 1.156 107 P CA 0.766 63.832 63.100 -0.057 0.000 0.787 107 P CB 0.086 31.756 31.700 -0.049 0.000 0.802 108 S N 0.000 115.673 115.700 -0.045 0.000 2.498 108 S HA 0.000 4.470 4.470 0.000 0.000 0.327 108 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 108 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 108 S HN 0.000 nan 8.310 nan 0.000 0.517