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 3n53_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKKILIIDQQ DFSRIELKNF LDSEYLVIES KNEKEALEQI DHHHPDLVIL DATA SEQUENCE DXDIXXXXXX NLCLKLKRSK GLKNVPLILL FSSXXXXAIV NGLHSGADDY DATA SEQUENCE LTKPFNRNDL LSRIEIHLRT QNYYSDL 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.919 176.870 0.082 0.000 1.165 1 L CA 0.000 54.863 54.840 0.038 0.000 0.813 1 L CB 0.000 42.072 42.059 0.021 0.000 0.961 2 K N 1.658 122.150 120.400 0.154 0.000 2.202 2 K HA 0.431 4.530 4.320 -0.369 0.000 0.264 2 K C -0.638 176.038 176.600 0.127 0.000 1.010 2 K CA -0.495 55.880 56.287 0.148 0.000 0.940 2 K CB 1.201 33.817 32.500 0.193 0.000 0.983 2 K HN 0.406 nan 8.250 nan 0.000 0.475 3 K N 1.848 122.282 120.400 0.057 0.000 2.185 3 K HA 0.441 4.540 4.320 -0.369 0.000 0.269 3 K C -0.284 176.296 176.600 -0.033 0.000 0.987 3 K CA -0.393 55.909 56.287 0.024 0.000 0.865 3 K CB 1.089 33.608 32.500 0.032 0.000 1.090 3 K HN 0.298 nan 8.250 nan 0.000 0.450 4 I N 4.016 124.551 120.570 -0.058 0.000 2.436 4 I HA 0.261 4.209 4.170 -0.369 0.000 0.289 4 I C -1.009 175.072 176.117 -0.061 0.000 1.010 4 I CA -0.965 60.269 61.300 -0.111 0.000 1.098 4 I CB 1.415 39.299 38.000 -0.194 0.000 1.266 4 I HN 0.472 nan 8.210 nan 0.000 0.434 5 L N 8.217 129.407 121.223 -0.055 0.000 2.282 5 L HA 0.596 4.715 4.340 -0.369 0.000 0.288 5 L C -0.728 176.116 176.870 -0.043 0.000 1.033 5 L CA 0.092 54.913 54.840 -0.031 0.000 0.807 5 L CB 0.919 42.968 42.059 -0.016 0.000 1.209 5 L HN 0.380 nan 8.230 nan 0.000 0.423 6 I N 6.160 126.713 120.570 -0.029 0.000 2.412 6 I HA 0.411 4.360 4.170 -0.369 0.000 0.296 6 I C -0.561 175.547 176.117 -0.015 0.000 0.987 6 I CA -0.482 60.802 61.300 -0.028 0.000 1.180 6 I CB 1.656 39.648 38.000 -0.014 0.000 1.340 6 I HN 0.527 nan 8.210 nan 0.000 0.455 7 I N 5.199 125.760 120.570 -0.016 0.000 2.439 7 I HA 0.382 4.330 4.170 -0.369 0.000 0.283 7 I C -1.223 174.894 176.117 0.001 0.000 1.023 7 I CA -0.279 61.017 61.300 -0.008 0.000 1.100 7 I CB 1.555 39.547 38.000 -0.013 0.000 1.238 7 I HN 0.464 nan 8.210 nan 0.000 0.445 8 D N 4.795 125.202 120.400 0.010 0.000 2.861 8 D HA 0.127 4.546 4.640 -0.369 0.000 0.216 8 D C 0.377 176.692 176.300 0.025 0.000 1.323 8 D CA -0.484 53.528 54.000 0.021 0.000 0.917 8 D CB 1.695 42.513 40.800 0.030 0.000 1.582 8 D HN 0.619 nan 8.370 nan 0.000 0.576 9 Q N 1.958 121.774 119.800 0.027 0.000 2.119 9 Q HA -0.024 4.095 4.340 -0.369 0.000 0.201 9 Q C 0.113 176.136 176.000 0.038 0.000 0.972 9 Q CA 0.724 56.544 55.803 0.028 0.000 0.847 9 Q CB -0.027 28.726 28.738 0.026 0.000 0.903 9 Q HN 0.301 nan 8.270 nan 0.000 0.433 10 Q N 1.910 121.740 119.800 0.049 0.000 2.286 10 Q HA 0.001 4.119 4.340 -0.369 0.000 0.265 10 Q C -0.031 176.017 176.000 0.080 0.000 1.080 10 Q CA 0.330 56.176 55.803 0.071 0.000 0.906 10 Q CB 1.043 29.834 28.738 0.088 0.000 1.227 10 Q HN 0.372 nan 8.270 nan 0.000 0.409 11 D N 1.973 122.422 120.400 0.082 0.000 2.123 11 D HA -0.181 4.237 4.640 -0.369 0.000 0.196 11 D C 1.396 177.749 176.300 0.088 0.000 0.992 11 D CA 1.019 55.063 54.000 0.073 0.000 0.833 11 D CB -0.077 40.766 40.800 0.071 0.000 0.954 11 D HN 0.495 nan 8.370 nan 0.000 0.455 12 F N 2.216 122.172 119.950 0.009 0.000 2.069 12 F HA -0.249 4.059 4.527 -0.365 0.000 0.298 12 F C 2.546 178.353 175.800 0.012 0.000 1.113 12 F CA 2.082 60.086 58.000 0.007 0.000 1.214 12 F CB -0.314 38.684 39.000 -0.003 0.000 0.978 12 F HN -0.046 nan 8.300 nan 0.000 0.474 13 S N 0.030 115.776 115.700 0.076 0.000 2.406 13 S HA -0.170 4.078 4.470 -0.369 0.000 0.228 13 S C 2.174 176.753 174.600 -0.036 0.000 1.020 13 S CA 0.885 59.078 58.200 -0.011 0.000 0.965 13 S CB -0.714 62.547 63.200 0.101 0.000 0.798 13 S HN 0.506 nan 8.310 nan 0.000 0.488 14 R N 1.111 121.606 120.500 -0.007 0.000 2.081 14 R HA 0.088 4.206 4.340 -0.369 0.000 0.235 14 R C 2.176 178.459 176.300 -0.028 0.000 1.131 14 R CA 1.585 57.685 56.100 0.000 0.000 0.960 14 R CB -0.391 29.916 30.300 0.012 0.000 0.856 14 R HN 0.480 nan 8.270 nan 0.000 0.436 15 I N 0.402 120.926 120.570 -0.078 0.000 2.353 15 I HA -0.206 3.742 4.170 -0.369 0.000 0.248 15 I C 2.440 178.484 176.117 -0.122 0.000 1.119 15 I CA 1.229 62.474 61.300 -0.093 0.000 1.417 15 I CB -0.317 37.615 38.000 -0.113 0.000 1.078 15 I HN 0.371 nan 8.210 nan 0.000 0.421 16 E N 1.488 121.549 120.200 -0.233 0.000 2.106 16 E HA -0.213 3.916 4.350 -0.369 0.000 0.192 16 E C 2.368 178.972 176.600 0.007 0.000 0.984 16 E CA 0.935 57.212 56.400 -0.205 0.000 0.806 16 E CB 0.088 29.557 29.700 -0.385 0.000 0.750 16 E HN 0.466 nan 8.360 nan 0.000 0.458 17 L N 0.757 122.014 121.223 0.056 0.000 2.044 17 L HA -0.144 3.975 4.340 -0.369 0.000 0.205 17 L C 2.781 179.760 176.870 0.181 0.000 1.075 17 L CA 1.493 56.443 54.840 0.182 0.000 0.747 17 L CB -0.305 41.840 42.059 0.143 0.000 0.903 17 L HN 0.152 nan 8.230 nan 0.000 0.435 18 K N -0.134 120.318 120.400 0.086 0.000 2.057 18 K HA -0.213 3.885 4.320 -0.369 0.000 0.207 18 K C 1.800 178.440 176.600 0.067 0.000 1.049 18 K CA 1.677 58.001 56.287 0.062 0.000 0.931 18 K CB 0.008 32.522 32.500 0.023 0.000 0.714 18 K HN 0.275 nan 8.250 nan 0.000 0.440 19 N N 0.398 119.136 118.700 0.063 0.000 2.104 19 N HA -0.181 4.337 4.740 -0.369 0.000 0.190 19 N C 1.516 177.092 175.510 0.108 0.000 1.024 19 N CA 1.166 54.251 53.050 0.058 0.000 0.853 19 N CB -0.415 38.093 38.487 0.035 0.000 1.008 19 N HN 0.230 nan 8.380 nan 0.000 0.424 20 F N 1.209 121.168 119.950 0.015 0.000 2.146 20 F HA 0.055 4.359 4.527 -0.371 0.000 0.298 20 F C 1.869 177.703 175.800 0.057 0.000 1.096 20 F CA 1.012 59.037 58.000 0.041 0.000 1.275 20 F CB -0.230 38.814 39.000 0.075 0.000 1.008 20 F HN -0.061 nan 8.300 nan 0.000 0.480 21 L N -0.270 120.931 121.223 -0.036 0.000 2.418 21 L HA -0.072 4.046 4.340 -0.369 0.000 0.218 21 L C 1.709 178.564 176.870 -0.026 0.000 1.125 21 L CA 0.490 55.284 54.840 -0.077 0.000 0.835 21 L CB -0.713 41.401 42.059 0.093 0.000 0.953 21 L HN 0.012 nan 8.230 nan 0.000 0.454 22 D N -0.054 120.330 120.400 -0.027 0.000 2.265 22 D HA -0.140 4.279 4.640 -0.369 0.000 0.208 22 D C 2.230 178.482 176.300 -0.079 0.000 0.977 22 D CA 1.029 55.012 54.000 -0.029 0.000 0.871 22 D CB 0.187 40.976 40.800 -0.018 0.000 0.925 22 D HN 0.148 nan 8.370 nan 0.000 0.485 23 S N -0.073 115.547 115.700 -0.134 0.000 2.453 23 S HA -0.111 4.138 4.470 -0.369 0.000 0.231 23 S C 1.731 176.194 174.600 -0.229 0.000 1.005 23 S CA 0.753 58.857 58.200 -0.159 0.000 0.949 23 S CB 0.267 63.366 63.200 -0.168 0.000 0.774 23 S HN 0.190 nan 8.310 nan 0.000 0.510 24 E N -0.916 119.085 120.200 -0.333 0.000 2.372 24 E HA 0.256 4.385 4.350 -0.369 0.000 0.201 24 E C -0.566 175.542 176.600 -0.819 0.000 0.938 24 E CA 0.286 56.298 56.400 -0.646 0.000 0.944 24 E CB 0.424 29.564 29.700 -0.935 0.000 0.937 24 E HN 0.478 nan 8.360 nan 0.000 0.495 25 Y N -1.188 119.060 120.300 -0.087 0.000 2.669 25 Y HA 0.422 4.986 4.550 0.022 0.000 0.335 25 Y C -0.640 175.226 175.900 -0.057 0.000 1.116 25 Y CA -1.171 56.892 58.100 -0.062 0.000 1.081 25 Y CB 0.922 39.349 38.460 -0.056 0.000 1.297 25 Y HN -0.272 nan 8.280 nan 0.000 0.484 26 L N 2.513 123.819 121.223 0.138 0.000 2.283 26 L HA 0.422 4.541 4.340 -0.369 0.000 0.287 26 L C -1.155 175.737 176.870 0.036 0.000 1.073 26 L CA -0.551 54.315 54.840 0.043 0.000 0.822 26 L CB 0.309 42.378 42.059 0.017 0.000 1.186 26 L HN 0.357 nan 8.230 nan 0.000 0.436 27 V N 6.187 126.109 119.914 0.015 0.000 2.370 27 V HA 0.405 4.304 4.120 -0.369 0.000 0.283 27 V C 0.196 176.274 176.094 -0.027 0.000 1.023 27 V CA -0.452 61.848 62.300 0.001 0.000 0.857 27 V CB 1.776 33.611 31.823 0.021 0.000 0.985 27 V HN 0.492 nan 8.190 nan 0.000 0.443 28 I N 5.031 125.582 120.570 -0.032 0.000 2.377 28 I HA 0.465 4.413 4.170 -0.369 0.000 0.293 28 I C 0.343 176.455 176.117 -0.009 0.000 0.987 28 I CA -0.412 60.870 61.300 -0.030 0.000 1.185 28 I CB 1.510 39.501 38.000 -0.016 0.000 1.341 28 I HN 0.771 nan 8.210 nan 0.000 0.455 29 E N 4.568 124.766 120.200 -0.004 0.000 2.222 29 E HA 0.729 4.858 4.350 -0.369 0.000 0.272 29 E C -1.005 175.598 176.600 0.004 0.000 0.982 29 E CA -0.792 55.608 56.400 -0.000 0.000 0.842 29 E CB 2.166 31.866 29.700 -0.000 0.000 1.144 29 E HN 0.410 nan 8.360 nan 0.000 0.397 30 S N -0.317 115.385 115.700 0.003 0.000 2.533 30 S HA 0.213 4.461 4.470 -0.369 0.000 0.271 30 S C -0.391 174.212 174.600 0.004 0.000 1.143 30 S CA -0.780 57.422 58.200 0.003 0.000 0.891 30 S CB 1.207 64.408 63.200 0.002 0.000 1.105 30 S HN 0.699 nan 8.310 nan 0.000 0.468 31 K N 1.240 121.643 120.400 0.005 0.000 2.367 31 K HA 0.280 4.378 4.320 -0.369 0.000 0.195 31 K C 0.167 176.772 176.600 0.009 0.000 1.060 31 K CA 0.001 56.294 56.287 0.009 0.000 1.022 31 K CB -0.037 32.470 32.500 0.011 0.000 0.894 31 K HN 0.514 nan 8.250 nan 0.000 0.540 32 N N -0.497 118.206 118.700 0.005 0.000 2.853 32 N HA 0.015 4.533 4.740 -0.369 0.000 0.258 32 N C 0.090 175.602 175.510 0.002 0.000 1.444 32 N CA -0.934 52.119 53.050 0.006 0.000 0.837 32 N CB 1.185 39.676 38.487 0.006 0.000 1.489 32 N HN -0.003 nan 8.380 nan 0.000 0.529 33 E N -0.181 120.021 120.200 0.004 0.000 2.070 33 E HA -0.322 3.806 4.350 -0.369 0.000 0.197 33 E C 1.170 177.770 176.600 -0.001 0.000 1.004 33 E CA 1.667 58.069 56.400 0.003 0.000 0.805 33 E CB 0.029 29.733 29.700 0.007 0.000 0.744 33 E HN 0.491 nan 8.360 nan 0.000 0.451 34 K N 1.059 121.459 120.400 -0.000 0.000 2.057 34 K HA -0.157 3.941 4.320 -0.369 0.000 0.206 34 K C 1.788 178.384 176.600 -0.007 0.000 1.050 34 K CA 1.885 58.170 56.287 -0.003 0.000 0.935 34 K CB -0.159 32.340 32.500 -0.001 0.000 0.715 34 K HN 0.235 nan 8.250 nan 0.000 0.439 35 E N -0.023 120.172 120.200 -0.008 0.000 2.038 35 E HA -0.204 3.924 4.350 -0.369 0.000 0.195 35 E C 2.017 178.610 176.600 -0.011 0.000 1.000 35 E CA 1.242 57.634 56.400 -0.013 0.000 0.803 35 E CB -0.332 29.362 29.700 -0.009 0.000 0.750 35 E HN 0.418 nan 8.360 nan 0.000 0.448 36 A N 1.618 124.434 122.820 -0.007 0.000 1.869 36 A HA -0.234 3.865 4.320 -0.369 0.000 0.218 36 A C 2.290 179.865 177.584 -0.014 0.000 1.203 36 A CA 1.605 53.637 52.037 -0.008 0.000 0.638 36 A CB -0.993 18.001 19.000 -0.010 0.000 0.831 36 A HN 0.160 nan 8.150 nan 0.000 0.450 37 L N -0.791 120.423 121.223 -0.015 0.000 2.079 37 L HA -0.238 3.880 4.340 -0.369 0.000 0.210 37 L C 2.634 179.493 176.870 -0.019 0.000 1.081 37 L CA 1.806 56.634 54.840 -0.021 0.000 0.752 37 L CB -0.584 41.467 42.059 -0.013 0.000 0.896 37 L HN 0.508 nan 8.230 nan 0.000 0.433 38 E N -0.686 119.510 120.200 -0.006 0.000 2.072 38 E HA -0.212 3.917 4.350 -0.369 0.000 0.191 38 E C 2.262 178.873 176.600 0.018 0.000 0.985 38 E CA 0.727 57.139 56.400 0.020 0.000 0.801 38 E CB -0.034 29.654 29.700 -0.021 0.000 0.750 38 E HN 0.434 nan 8.360 nan 0.000 0.452 39 Q N 0.429 120.219 119.800 -0.015 0.000 2.170 39 Q HA -0.094 4.025 4.340 -0.369 0.000 0.203 39 Q C 2.218 178.208 176.000 -0.017 0.000 0.976 39 Q CA 0.965 56.776 55.803 0.013 0.000 0.858 39 Q CB -0.144 28.637 28.738 0.072 0.000 0.907 39 Q HN 0.422 nan 8.270 nan 0.000 0.433 40 I N 0.884 121.418 120.570 -0.061 0.000 2.202 40 I HA -0.250 3.699 4.170 -0.369 0.000 0.242 40 I C 1.604 177.499 176.117 -0.370 0.000 1.091 40 I CA 1.100 62.306 61.300 -0.156 0.000 1.368 40 I CB -0.257 37.672 38.000 -0.119 0.000 1.058 40 I HN 0.075 nan 8.210 nan 0.000 0.410 41 D N 0.056 120.308 120.400 -0.246 0.000 2.117 41 D HA -0.185 4.234 4.640 -0.369 0.000 0.197 41 D C 2.092 178.194 176.300 -0.330 0.000 0.987 41 D CA 1.592 55.409 54.000 -0.305 0.000 0.829 41 D CB -0.287 40.436 40.800 -0.127 0.000 0.961 41 D HN 0.434 nan 8.370 nan 0.000 0.460 42 H N -0.919 117.957 119.070 -0.323 0.000 2.403 42 H HA 0.039 4.372 4.556 -0.372 0.000 0.298 42 H C 1.431 176.504 175.328 -0.425 0.000 1.059 42 H CA 1.101 56.905 56.048 -0.406 0.000 1.363 42 H CB 0.224 29.616 29.762 -0.617 0.000 1.410 42 H HN 0.262 nan 8.280 nan 0.000 0.528 43 H N -1.393 117.729 119.070 0.086 0.000 3.046 43 H HA 0.134 4.469 4.556 -0.369 0.000 0.262 43 H C -0.107 175.312 175.328 0.153 0.000 1.044 43 H CA 0.138 56.255 56.048 0.115 0.000 1.209 43 H CB 0.199 30.003 29.762 0.071 0.000 1.507 43 H HN 0.370 nan 8.280 nan 0.000 0.507 44 H N 0.736 119.869 119.070 0.104 0.000 2.604 44 H HA -0.103 4.229 4.556 -0.374 0.000 0.324 44 H C -2.299 173.067 175.328 0.064 0.000 1.068 44 H CA 0.179 56.264 56.048 0.061 0.000 1.091 44 H CB -1.347 28.437 29.762 0.037 0.000 1.611 44 H HN 0.383 nan 8.280 nan 0.000 0.387 45 P HA -0.050 nan 4.420 nan 0.000 0.269 45 P C 0.409 177.737 177.300 0.048 0.000 1.215 45 P CA -0.042 63.098 63.100 0.066 0.000 0.780 45 P CB 1.048 32.764 31.700 0.027 0.000 0.898 46 D N 0.475 120.891 120.400 0.026 0.000 2.289 46 D HA 0.088 4.506 4.640 -0.369 0.000 0.207 46 D C 0.640 176.930 176.300 -0.018 0.000 0.966 46 D CA 0.974 54.985 54.000 0.019 0.000 0.868 46 D CB 0.451 41.267 40.800 0.026 0.000 0.943 46 D HN 0.245 nan 8.370 nan 0.000 0.514 47 L N 0.260 121.450 121.223 -0.056 0.000 2.506 47 L HA 0.339 4.458 4.340 -0.369 0.000 0.257 47 L C -1.775 175.032 176.870 -0.104 0.000 0.964 47 L CA -0.622 54.160 54.840 -0.097 0.000 0.836 47 L CB 2.643 44.614 42.059 -0.146 0.000 1.384 47 L HN -0.374 nan 8.230 nan 0.000 0.410 48 V N 4.690 124.536 119.914 -0.114 0.000 2.604 48 V HA 0.538 4.436 4.120 -0.369 0.000 0.305 48 V C -0.378 175.639 176.094 -0.129 0.000 1.043 48 V CA -0.409 61.830 62.300 -0.102 0.000 0.888 48 V CB 1.932 33.708 31.823 -0.079 0.000 0.995 48 V HN 0.517 nan 8.190 nan 0.000 0.429 49 I N 5.236 125.738 120.570 -0.113 0.000 2.382 49 I HA 0.430 4.378 4.170 -0.369 0.000 0.286 49 I C -1.058 175.008 176.117 -0.085 0.000 1.002 49 I CA -0.607 60.620 61.300 -0.122 0.000 1.135 49 I CB 1.798 39.721 38.000 -0.129 0.000 1.288 49 I HN 0.396 nan 8.210 nan 0.000 0.448 50 L N 7.111 128.283 121.223 -0.086 0.000 2.313 50 L HA 0.525 4.643 4.340 -0.369 0.000 0.283 50 L C -0.396 176.457 176.870 -0.028 0.000 1.013 50 L CA 0.142 54.950 54.840 -0.052 0.000 0.816 50 L CB 1.248 43.274 42.059 -0.056 0.000 1.236 50 L HN 0.492 nan 8.230 nan 0.000 0.419 62 L N 1.234 122.525 121.223 0.115 0.000 2.265 62 L HA -0.107 4.012 4.340 -0.369 0.000 0.215 62 L C 1.935 178.828 176.870 0.039 0.000 1.117 62 L CA 1.150 56.025 54.840 0.058 0.000 0.782 62 L CB -0.145 41.939 42.059 0.041 0.000 0.914 62 L HN 0.712 nan 8.230 nan 0.000 0.441 63 C N -1.156 118.177 119.300 0.055 0.000 2.436 63 C HA -0.183 4.056 4.460 -0.369 0.000 0.277 63 C C 2.525 177.527 174.990 0.020 0.000 1.241 63 C CA 0.121 59.154 59.018 0.025 0.000 1.721 63 C CB -0.841 26.926 27.740 0.045 0.000 2.043 63 C HN 0.397 nan 8.230 nan 0.000 0.472 64 L N 1.579 122.822 121.223 0.032 0.000 1.971 64 L HA -0.167 3.952 4.340 -0.369 0.000 0.215 64 L C 2.548 179.425 176.870 0.011 0.000 1.072 64 L CA 2.020 56.872 54.840 0.019 0.000 0.758 64 L CB -1.260 40.809 42.059 0.017 0.000 0.889 64 L HN 0.283 nan 8.230 nan 0.000 0.433 65 K N 0.001 120.409 120.400 0.014 0.000 2.059 65 K HA -0.200 3.898 4.320 -0.369 0.000 0.212 65 K C 2.046 178.646 176.600 0.001 0.000 1.050 65 K CA 1.846 58.137 56.287 0.008 0.000 0.927 65 K CB -0.781 31.726 32.500 0.011 0.000 0.714 65 K HN 0.310 nan 8.250 nan 0.000 0.447 66 L N 0.208 121.430 121.223 -0.002 0.000 2.056 66 L HA -0.134 3.985 4.340 -0.369 0.000 0.207 66 L C 2.376 179.240 176.870 -0.011 0.000 1.078 66 L CA 1.175 56.008 54.840 -0.011 0.000 0.749 66 L CB -0.431 41.617 42.059 -0.018 0.000 0.901 66 L HN 0.100 nan 8.230 nan 0.000 0.433 67 K N 0.265 120.660 120.400 -0.008 0.000 2.283 67 K HA -0.111 3.987 4.320 -0.369 0.000 0.202 67 K C 1.881 178.480 176.600 -0.003 0.000 1.048 67 K CA 0.860 57.143 56.287 -0.007 0.000 0.948 67 K CB -0.192 32.306 32.500 -0.003 0.000 0.742 67 K HN 0.204 nan 8.250 nan 0.000 0.458 68 R N 1.031 121.530 120.500 -0.002 0.000 2.363 68 R HA 0.055 4.174 4.340 -0.369 0.000 0.236 68 R C -0.183 176.116 176.300 -0.001 0.000 0.966 68 R CA -0.036 56.064 56.100 -0.001 0.000 1.100 68 R CB 0.222 30.523 30.300 0.001 0.000 1.125 68 R HN -0.117 nan 8.270 nan 0.000 0.514 69 S N 0.600 116.298 115.700 -0.003 0.000 2.454 69 S HA 0.199 4.447 4.470 -0.369 0.000 0.306 69 S C -0.531 174.070 174.600 0.002 0.000 1.100 69 S CA -0.961 57.236 58.200 -0.004 0.000 1.087 69 S CB 0.912 64.105 63.200 -0.012 0.000 1.019 69 S HN 0.369 nan 8.310 nan 0.000 0.480 70 K N 3.148 123.553 120.400 0.008 0.000 2.111 70 K HA 0.475 4.574 4.320 -0.369 0.000 0.249 70 K C 0.726 177.352 176.600 0.044 0.000 1.157 70 K CA -0.245 56.056 56.287 0.023 0.000 1.048 70 K CB -0.210 32.303 32.500 0.022 0.000 1.498 70 K HN 0.711 nan 8.250 nan 0.000 0.344 71 G N 1.721 110.551 108.800 0.050 0.000 4.491 71 G HA2 -0.043 3.696 3.960 -0.369 0.000 0.216 71 G HA3 -0.043 3.696 3.960 -0.369 0.000 0.216 71 G C 0.032 174.970 174.900 0.063 0.000 0.705 71 G CA -0.443 44.709 45.100 0.087 0.000 0.832 71 G HN 0.364 nan 8.290 nan 0.000 0.602 72 L N 1.053 122.294 121.223 0.030 0.000 2.910 72 L HA 0.526 4.645 4.340 -0.369 0.000 0.252 72 L C 0.422 177.300 176.870 0.014 0.000 1.195 72 L CA -0.263 54.586 54.840 0.015 0.000 1.003 72 L CB 0.589 42.644 42.059 -0.006 0.000 1.328 72 L HN -0.098 nan 8.230 nan 0.000 0.540 73 K N 1.279 121.694 120.400 0.024 0.000 2.383 73 K HA 0.225 4.324 4.320 -0.369 0.000 0.286 73 K C 0.722 177.329 176.600 0.012 0.000 1.051 73 K CA 0.238 56.532 56.287 0.012 0.000 0.974 73 K CB -0.069 32.439 32.500 0.013 0.000 0.968 73 K HN 0.088 nan 8.250 nan 0.000 0.475 74 N N -0.229 118.470 118.700 -0.002 0.000 2.850 74 N HA -0.169 4.350 4.740 -0.369 0.000 0.249 74 N C -0.726 174.797 175.510 0.021 0.000 1.060 74 N CA 1.187 54.239 53.050 0.004 0.000 0.825 74 N CB -1.640 36.856 38.487 0.015 0.000 1.132 74 N HN 0.386 nan 8.380 nan 0.000 0.564 75 V N -1.168 118.752 119.914 0.009 0.000 2.357 75 V HA 0.676 4.574 4.120 -0.369 0.000 0.284 75 V C -2.118 173.959 176.094 -0.028 0.000 1.018 75 V CA -1.710 60.591 62.300 0.002 0.000 0.841 75 V CB 2.173 33.999 31.823 0.004 0.000 0.991 75 V HN -0.109 nan 8.190 nan 0.000 0.437 76 P HA 0.340 nan 4.420 nan 0.000 0.272 76 P C -0.978 176.225 177.300 -0.163 0.000 1.223 76 P CA -0.306 62.728 63.100 -0.110 0.000 0.784 76 P CB 1.841 33.455 31.700 -0.143 0.000 0.923 77 L N 3.231 124.337 121.223 -0.194 0.000 2.362 77 L HA 0.533 4.652 4.340 -0.369 0.000 0.275 77 L C -0.867 175.835 176.870 -0.280 0.000 0.998 77 L CA -0.708 54.014 54.840 -0.196 0.000 0.820 77 L CB 1.039 43.011 42.059 -0.144 0.000 1.270 77 L HN 0.249 nan 8.230 nan 0.000 0.415 78 I N 5.442 125.849 120.570 -0.271 0.000 2.404 78 I HA 0.364 4.313 4.170 -0.369 0.000 0.293 78 I C -1.077 174.897 176.117 -0.239 0.000 0.992 78 I CA -0.852 60.276 61.300 -0.287 0.000 1.149 78 I CB 1.944 39.789 38.000 -0.257 0.000 1.315 78 I HN 0.470 nan 8.210 nan 0.000 0.446 79 L N 7.828 128.878 121.223 -0.288 0.000 2.296 79 L HA 0.557 4.675 4.340 -0.369 0.000 0.286 79 L C -1.008 175.883 176.870 0.035 0.000 1.023 79 L CA -0.180 54.566 54.840 -0.157 0.000 0.812 79 L CB 1.183 43.071 42.059 -0.286 0.000 1.223 79 L HN 0.409 nan 8.230 nan 0.000 0.421 80 L N 6.305 127.559 121.223 0.052 0.000 2.322 80 L HA 0.599 4.718 4.340 -0.369 0.000 0.281 80 L C -0.948 176.005 176.870 0.138 0.000 1.014 80 L CA -0.658 54.198 54.840 0.027 0.000 0.815 80 L CB 1.223 43.287 42.059 0.008 0.000 1.247 80 L HN 0.638 nan 8.230 nan 0.000 0.421 81 F N 0.258 120.249 119.950 0.068 0.000 2.601 81 F HA 0.708 5.012 4.527 -0.371 0.000 0.309 81 F C -0.060 175.774 175.800 0.056 0.000 1.089 81 F CA -0.818 57.212 58.000 0.049 0.000 0.940 81 F CB 1.554 40.587 39.000 0.055 0.000 1.273 81 F HN 0.347 nan 8.300 nan 0.000 0.450 82 S N 0.637 116.451 115.700 0.189 0.000 2.552 82 S HA 0.522 4.770 4.470 -0.369 0.000 0.271 82 S C 0.294 175.014 174.600 0.200 0.000 1.168 82 S CA -0.002 58.262 58.200 0.107 0.000 1.026 82 S CB 1.002 64.248 63.200 0.075 0.000 1.120 82 S HN 0.961 nan 8.310 nan 0.000 0.514 89 I N 1.300 121.762 120.570 -0.180 0.000 2.716 89 I HA -0.077 3.871 4.170 -0.369 0.000 0.259 89 I C 1.897 177.847 176.117 -0.278 0.000 1.172 89 I CA 1.310 62.445 61.300 -0.275 0.000 1.478 89 I CB 0.403 38.068 38.000 -0.558 0.000 1.104 89 I HN 0.233 nan 8.210 nan 0.000 0.439 90 V N -0.436 119.354 119.914 -0.207 0.000 2.871 90 V HA -0.108 3.791 4.120 -0.369 0.000 0.256 90 V C 1.597 177.624 176.094 -0.111 0.000 1.082 90 V CA 1.385 63.593 62.300 -0.152 0.000 1.105 90 V CB -1.076 30.690 31.823 -0.095 0.000 0.713 90 V HN 0.451 nan 8.190 nan 0.000 0.473 91 N N 0.408 119.048 118.700 -0.100 0.000 2.446 91 N HA 0.181 4.699 4.740 -0.369 0.000 0.179 91 N C 1.503 176.966 175.510 -0.079 0.000 1.054 91 N CA 0.785 53.791 53.050 -0.073 0.000 0.905 91 N CB 0.464 38.916 38.487 -0.058 0.000 0.973 91 N HN 0.616 nan 8.380 nan 0.000 0.448 92 G N 0.248 108.985 108.800 -0.104 0.000 2.229 92 G HA2 -0.184 3.555 3.960 -0.369 0.000 0.189 92 G HA3 -0.184 3.555 3.960 -0.369 0.000 0.189 92 G C -0.159 174.687 174.900 -0.090 0.000 1.000 92 G CA -0.578 44.465 45.100 -0.095 0.000 0.663 92 G HN 0.056 nan 8.290 nan 0.000 0.493 93 L N 1.346 122.512 121.223 -0.096 0.000 2.483 93 L HA 0.538 4.656 4.340 -0.369 0.000 0.276 93 L C 1.370 178.216 176.870 -0.041 0.000 1.213 93 L CA 1.066 55.826 54.840 -0.134 0.000 0.843 93 L CB -0.222 41.771 42.059 -0.110 0.000 1.107 93 L HN 0.501 nan 8.230 nan 0.000 0.487 94 H N -0.215 118.855 119.070 0.000 0.000 2.713 94 H HA -0.161 4.174 4.556 -0.369 0.000 0.311 94 H C 0.556 175.958 175.328 0.123 0.000 1.175 94 H CA 0.592 56.670 56.048 0.050 0.000 1.143 94 H CB -1.625 28.173 29.762 0.059 0.000 1.434 94 H HN 0.663 nan 8.280 nan 0.000 0.418 95 S N -1.209 114.570 115.700 0.132 0.000 2.634 95 S HA 0.536 4.785 4.470 -0.369 0.000 0.261 95 S C 1.705 176.404 174.600 0.165 0.000 1.271 95 S CA 0.022 58.321 58.200 0.165 0.000 0.985 95 S CB 2.083 65.315 63.200 0.053 0.000 0.968 95 S HN 1.178 nan 8.310 nan 0.000 0.568 96 G N -1.003 107.895 108.800 0.163 0.000 2.218 96 G HA2 0.105 3.844 3.960 -0.369 0.000 0.216 96 G HA3 0.105 3.844 3.960 -0.369 0.000 0.216 96 G C 0.187 175.122 174.900 0.057 0.000 0.994 96 G CA -0.016 45.139 45.100 0.090 0.000 0.637 96 G HN 1.436 nan 8.290 nan 0.000 0.505 97 A N 0.168 123.024 122.820 0.060 0.000 2.271 97 A HA 0.648 4.746 4.320 -0.369 0.000 0.288 97 A C 0.947 178.490 177.584 -0.069 0.000 1.094 97 A CA 0.538 52.483 52.037 -0.152 0.000 0.828 97 A CB 0.506 19.148 19.000 -0.597 0.000 1.091 97 A HN 0.108 nan 8.150 nan 0.000 0.493 98 D N -0.657 119.662 120.400 -0.136 0.000 2.327 98 D HA 0.077 4.495 4.640 -0.369 0.000 0.205 98 D C -0.543 175.768 176.300 0.018 0.000 0.989 98 D CA 1.017 54.994 54.000 -0.038 0.000 0.873 98 D CB 0.477 41.218 40.800 -0.099 0.000 0.955 98 D HN 0.531 nan 8.370 nan 0.000 0.515 99 D N -1.115 119.205 120.400 -0.134 0.000 2.706 99 D HA 0.158 4.576 4.640 -0.369 0.000 0.225 99 D C -1.747 174.478 176.300 -0.126 0.000 1.241 99 D CA -0.487 53.535 54.000 0.037 0.000 0.784 99 D CB 1.369 42.218 40.800 0.081 0.000 1.521 99 D HN -0.226 nan 8.370 nan 0.000 0.461 100 Y N 1.196 121.584 120.300 0.146 0.000 2.338 100 Y HA 0.549 4.884 4.550 -0.359 0.000 0.333 100 Y C -0.357 175.673 175.900 0.218 0.000 0.968 100 Y CA -0.752 57.514 58.100 0.276 0.000 1.123 100 Y CB 1.546 40.250 38.460 0.407 0.000 1.165 100 Y HN 0.122 nan 8.280 nan 0.000 0.452 101 L N 3.115 124.422 121.223 0.141 0.000 2.346 101 L HA 0.630 4.749 4.340 -0.369 0.000 0.276 101 L C 0.407 176.932 176.870 -0.575 0.000 1.006 101 L CA -0.632 54.154 54.840 -0.090 0.000 0.817 101 L CB 2.101 44.118 42.059 -0.071 0.000 1.272 101 L HN 0.711 nan 8.230 nan 0.000 0.421 102 T N -0.638 113.555 114.554 -0.603 0.000 2.882 102 T HA 0.494 4.622 4.350 -0.369 0.000 0.287 102 T C -0.070 174.425 174.700 -0.342 0.000 1.014 102 T CA -0.813 60.782 62.100 -0.842 0.000 1.049 102 T CB 0.845 69.484 68.868 -0.381 0.000 1.001 102 T HN 0.434 nan 8.240 nan 0.000 0.525 103 K N 2.307 122.547 120.400 -0.267 0.000 2.138 103 K HA 0.489 4.587 4.320 -0.369 0.000 0.263 103 K C -2.163 174.375 176.600 -0.103 0.000 0.965 103 K CA -1.940 54.278 56.287 -0.115 0.000 0.868 103 K CB 1.118 33.579 32.500 -0.065 0.000 1.083 103 K HN 0.604 nan 8.250 nan 0.000 0.443 104 P HA 0.115 nan 4.420 nan 0.000 0.274 104 P C -0.956 176.237 177.300 -0.178 0.000 1.231 104 P CA -0.366 62.602 63.100 -0.219 0.000 0.790 104 P CB 0.367 31.930 31.700 -0.229 0.000 0.951 105 F N -0.627 119.256 119.950 -0.113 0.000 2.432 105 F HA 0.434 4.756 4.527 -0.342 0.000 0.329 105 F C 0.144 175.878 175.800 -0.111 0.000 1.076 105 F CA -1.638 56.295 58.000 -0.112 0.000 1.018 105 F CB 0.415 39.346 39.000 -0.114 0.000 1.201 105 F HN 0.224 nan 8.300 nan 0.000 0.489 106 N N 3.120 121.945 118.700 0.209 0.000 2.420 106 N HA 0.087 4.605 4.740 -0.369 0.000 0.262 106 N C 0.758 176.424 175.510 0.259 0.000 1.144 106 N CA -0.179 52.944 53.050 0.120 0.000 0.952 106 N CB 0.703 39.236 38.487 0.076 0.000 1.081 106 N HN 0.802 nan 8.380 nan 0.000 0.480 107 R N 2.822 123.402 120.500 0.134 0.000 2.105 107 R HA -0.124 3.995 4.340 -0.369 0.000 0.239 107 R C 1.135 177.549 176.300 0.189 0.000 1.135 107 R CA 1.366 57.466 56.100 -0.000 0.000 0.967 107 R CB -0.075 29.819 30.300 -0.677 0.000 0.861 107 R HN 0.640 nan 8.270 nan 0.000 0.442 108 N N 0.745 119.548 118.700 0.172 0.000 2.244 108 N HA -0.156 4.363 4.740 -0.369 0.000 0.183 108 N C 1.347 176.947 175.510 0.151 0.000 1.016 108 N CA 1.287 54.456 53.050 0.197 0.000 0.866 108 N CB -0.303 38.263 38.487 0.131 0.000 0.980 108 N HN 0.266 nan 8.380 nan 0.000 0.430 109 D N 0.652 121.124 120.400 0.119 0.000 2.149 109 D HA -0.081 4.338 4.640 -0.369 0.000 0.201 109 D C 1.921 178.266 176.300 0.074 0.000 0.972 109 D CA 0.249 54.301 54.000 0.087 0.000 0.835 109 D CB -0.047 40.799 40.800 0.076 0.000 0.966 109 D HN 0.034 nan 8.370 nan 0.000 0.476 110 L N 0.096 121.355 121.223 0.058 0.000 2.046 110 L HA -0.027 4.092 4.340 -0.369 0.000 0.208 110 L C 2.114 179.019 176.870 0.059 0.000 1.077 110 L CA 1.398 56.216 54.840 -0.036 0.000 0.747 110 L CB -0.976 40.912 42.059 -0.285 0.000 0.896 110 L HN 0.189 nan 8.230 nan 0.000 0.432 111 L N -1.056 120.274 121.223 0.178 0.000 2.083 111 L HA -0.176 3.943 4.340 -0.369 0.000 0.209 111 L C 2.720 179.671 176.870 0.134 0.000 1.083 111 L CA 2.043 57.000 54.840 0.196 0.000 0.752 111 L CB -0.835 41.375 42.059 0.252 0.000 0.899 111 L HN 0.511 nan 8.230 nan 0.000 0.433 112 S N -0.816 114.948 115.700 0.106 0.000 2.355 112 S HA -0.184 4.064 4.470 -0.369 0.000 0.222 112 S C 2.210 176.842 174.600 0.052 0.000 1.031 112 S CA 1.176 59.418 58.200 0.070 0.000 0.993 112 S CB -0.188 63.045 63.200 0.056 0.000 0.859 112 S HN 0.498 nan 8.310 nan 0.000 0.453 113 R N 0.289 120.825 120.500 0.060 0.000 2.073 113 R HA 0.027 4.145 4.340 -0.369 0.000 0.234 113 R C 2.356 178.759 176.300 0.172 0.000 1.134 113 R CA 1.803 57.951 56.100 0.080 0.000 0.952 113 R CB -0.557 29.823 30.300 0.134 0.000 0.850 113 R HN 0.467 nan 8.270 nan 0.000 0.433 114 I N 0.517 121.161 120.570 0.122 0.000 2.127 114 I HA -0.293 3.655 4.170 -0.369 0.000 0.241 114 I C 2.378 178.542 176.117 0.079 0.000 1.075 114 I CA 1.423 62.761 61.300 0.064 0.000 1.334 114 I CB -0.222 37.735 38.000 -0.072 0.000 1.040 114 I HN 0.161 nan 8.210 nan 0.000 0.405 115 E N 1.084 121.345 120.200 0.102 0.000 2.118 115 E HA -0.193 3.935 4.350 -0.369 0.000 0.195 115 E C 2.026 178.660 176.600 0.056 0.000 0.992 115 E CA 1.325 57.794 56.400 0.114 0.000 0.804 115 E CB -0.131 29.637 29.700 0.113 0.000 0.741 115 E HN 0.452 nan 8.360 nan 0.000 0.458 116 I N -0.669 119.904 120.570 0.004 0.000 2.286 116 I HA -0.237 3.712 4.170 -0.369 0.000 0.245 116 I C 1.909 177.971 176.117 -0.091 0.000 1.104 116 I CA 1.230 62.483 61.300 -0.078 0.000 1.397 116 I CB -0.269 37.633 38.000 -0.163 0.000 1.072 116 I HN 0.212 nan 8.210 nan 0.000 0.417 117 H N 0.432 119.506 119.070 0.006 0.000 2.353 117 H HA -0.103 4.209 4.556 -0.406 0.000 0.300 117 H C 2.237 177.582 175.328 0.028 0.000 1.090 117 H CA 1.447 57.502 56.048 0.012 0.000 1.327 117 H CB -0.026 29.729 29.762 -0.012 0.000 1.383 117 H HN 0.203 nan 8.280 nan 0.000 0.508 118 L N -0.195 121.109 121.223 0.134 0.000 2.093 118 L HA -0.115 4.003 4.340 -0.369 0.000 0.208 118 L C 2.615 179.545 176.870 0.099 0.000 1.085 118 L CA 0.883 55.784 54.840 0.101 0.000 0.755 118 L CB -0.251 41.858 42.059 0.084 0.000 0.904 118 L HN 0.193 nan 8.230 nan 0.000 0.435 119 R N -0.463 120.082 120.500 0.075 0.000 2.081 119 R HA -0.147 3.972 4.340 -0.369 0.000 0.235 119 R C 2.245 178.585 176.300 0.066 0.000 1.131 119 R CA 1.905 58.038 56.100 0.057 0.000 0.960 119 R CB -0.267 30.044 30.300 0.017 0.000 0.856 119 R HN 0.278 nan 8.270 nan 0.000 0.436 120 T N 0.444 115.029 114.554 0.052 0.000 2.821 120 T HA -0.182 3.947 4.350 -0.369 0.000 0.267 120 T C 1.661 176.511 174.700 0.250 0.000 1.046 120 T CA 1.299 63.443 62.100 0.072 0.000 1.139 120 T CB -0.063 68.852 68.868 0.077 0.000 0.871 120 T HN 0.382 nan 8.240 nan 0.000 0.454 121 Q N 0.970 120.903 119.800 0.222 0.000 2.084 121 Q HA -0.125 3.994 4.340 -0.369 0.000 0.202 121 Q C 1.998 178.121 176.000 0.206 0.000 0.978 121 Q CA 1.632 57.575 55.803 0.232 0.000 0.844 121 Q CB -0.182 28.646 28.738 0.150 0.000 0.898 121 Q HN 0.625 nan 8.270 nan 0.000 0.426 122 N N -0.957 117.835 118.700 0.153 0.000 2.142 122 N HA -0.178 4.340 4.740 -0.369 0.000 0.186 122 N C 1.648 177.225 175.510 0.111 0.000 1.023 122 N CA 0.925 54.043 53.050 0.113 0.000 0.852 122 N CB -0.204 38.335 38.487 0.088 0.000 0.998 122 N HN 0.274 nan 8.380 nan 0.000 0.424 123 Y N 0.930 121.202 120.300 -0.046 0.000 2.114 123 Y HA -0.326 4.000 4.550 -0.374 0.000 0.282 123 Y C 1.619 177.401 175.900 -0.196 0.000 1.165 123 Y CA 1.725 59.726 58.100 -0.164 0.000 1.148 123 Y CB -0.427 37.856 38.460 -0.295 0.000 0.972 123 Y HN 0.115 nan 8.280 nan 0.000 0.504 124 Y N -0.553 119.834 120.300 0.144 0.000 2.373 124 Y HA -0.118 4.204 4.550 -0.380 0.000 0.293 124 Y C 2.720 178.607 175.900 -0.021 0.000 1.129 124 Y CA 1.301 59.416 58.100 0.024 0.000 1.226 124 Y CB -0.561 37.965 38.460 0.111 0.000 1.000 124 Y HN 0.106 nan 8.280 nan 0.000 0.549 125 S N -0.241 115.539 115.700 0.133 0.000 2.357 125 S HA -0.157 4.091 4.470 -0.369 0.000 0.221 125 S C 1.455 176.063 174.600 0.012 0.000 1.031 125 S CA 1.427 59.671 58.200 0.072 0.000 0.982 125 S CB -0.272 62.969 63.200 0.068 0.000 0.853 125 S HN 0.470 nan 8.310 nan 0.000 0.458 126 D N 0.801 121.185 120.400 -0.027 0.000 2.264 126 D HA 0.047 4.466 4.640 -0.369 0.000 0.208 126 D C 0.751 176.990 176.300 -0.101 0.000 0.966 126 D CA 0.283 54.246 54.000 -0.061 0.000 0.864 126 D CB -0.272 40.483 40.800 -0.075 0.000 0.933 126 D HN 0.207 nan 8.370 nan 0.000 0.499 127 L N 0.000 121.137 121.223 -0.144 0.000 2.949 127 L HA 0.000 4.119 4.340 -0.369 0.000 0.249 127 L CA 0.000 54.749 54.840 -0.152 0.000 0.813 127 L CB 0.000 41.930 42.059 -0.215 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502