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 2zdp_1_B DATA FIRST_RESID -1 DATA SEQUENCE AHMFMAENRL QLQKGSAEET IERFYNRQGI ETIEGFQQMF VTKTLNTEDT DATA SEQUENCE DEVKILTIWE SEDSFNNWLN SDVFKEAHKN VRLKSDDDGQ QSPILSNKVF DATA SEQUENCE KYDIGYHYQK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.680 177.584 0.160 0.000 1.274 -1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 -1 A CB 0.000 19.027 19.000 0.046 0.000 0.831 0 H N 1.465 120.593 119.070 0.098 0.000 2.670 0 H HA 0.632 5.189 4.556 0.000 0.000 0.361 0 H C 0.395 175.811 175.328 0.146 0.000 1.169 0 H CA -1.176 54.941 56.048 0.114 0.000 1.198 0 H CB 1.655 31.492 29.762 0.125 0.000 1.700 0 H HN 0.738 nan 8.280 nan 0.000 0.542 1 M N 1.551 121.302 119.600 0.252 0.000 2.228 1 M HA 0.009 4.489 4.480 0.001 0.000 0.303 1 M C -0.776 175.716 176.300 0.320 0.000 1.099 1 M CA 1.021 56.452 55.300 0.219 0.000 1.171 1 M CB 0.361 33.004 32.600 0.073 0.000 1.412 1 M HN 0.371 nan 8.290 nan 0.000 0.447 2 F N 1.917 121.970 119.950 0.172 0.000 2.578 2 F HA 0.650 5.177 4.527 0.000 0.000 0.311 2 F C -1.211 174.738 175.800 0.249 0.000 1.094 2 F CA -0.993 57.126 58.000 0.198 0.000 0.923 2 F CB 1.512 40.625 39.000 0.187 0.000 1.230 2 F HN 0.505 nan 8.300 nan 0.000 0.450 3 M N 5.342 124.529 119.600 -0.688 0.000 2.321 3 M HA 0.798 5.278 4.480 0.001 0.000 0.315 3 M C -1.740 174.128 176.300 -0.720 0.000 1.052 3 M CA -0.526 54.533 55.300 -0.401 0.000 0.936 3 M CB 1.647 34.144 32.600 -0.172 0.000 1.639 3 M HN 0.814 nan 8.290 nan 0.000 0.433 4 A N 3.740 126.368 122.820 -0.320 0.000 2.337 4 A HA 0.677 4.997 4.320 0.001 0.000 0.329 4 A C -1.212 176.430 177.584 0.098 0.000 1.146 4 A CA -0.565 51.304 52.037 -0.280 0.000 0.800 4 A CB 1.275 19.819 19.000 -0.761 0.000 1.220 4 A HN 0.856 nan 8.150 nan 0.000 0.472 5 E N 1.693 122.014 120.200 0.201 0.000 2.224 5 E HA 0.364 4.715 4.350 0.001 0.000 0.265 5 E C -1.413 175.379 176.600 0.319 0.000 0.878 5 E CA -0.643 55.936 56.400 0.297 0.000 0.759 5 E CB 1.139 31.090 29.700 0.419 0.000 1.164 5 E HN 0.591 nan 8.360 nan 0.000 0.414 6 N N 3.282 122.168 118.700 0.309 0.000 2.424 6 N HA 0.215 4.955 4.740 0.001 0.000 0.271 6 N C -1.377 174.283 175.510 0.249 0.000 0.985 6 N CA -0.502 52.725 53.050 0.296 0.000 0.921 6 N CB 1.083 39.777 38.487 0.344 0.000 1.149 6 N HN 0.455 nan 8.380 nan 0.000 0.492 7 R N 4.613 125.273 120.500 0.266 0.000 2.215 7 R HA 0.373 4.713 4.340 0.001 0.000 0.336 7 R C -0.885 175.524 176.300 0.181 0.000 0.996 7 R CA -0.518 55.719 56.100 0.229 0.000 0.847 7 R CB 0.339 30.835 30.300 0.325 0.000 1.127 7 R HN 0.521 nan 8.270 nan 0.000 0.465 8 L N 4.615 125.922 121.223 0.141 0.000 2.257 8 L HA 0.291 4.631 4.340 0.001 0.000 0.290 8 L C 0.220 177.152 176.870 0.103 0.000 1.044 8 L CA -0.358 54.560 54.840 0.130 0.000 0.810 8 L CB 1.508 43.650 42.059 0.139 0.000 1.193 8 L HN 0.553 nan 8.230 nan 0.000 0.425 9 Q N 4.934 124.793 119.800 0.098 0.000 2.314 9 Q HA 0.516 4.856 4.340 0.001 0.000 0.257 9 Q C -1.406 174.636 176.000 0.069 0.000 0.975 9 Q CA -0.374 55.476 55.803 0.078 0.000 0.933 9 Q CB 0.886 29.669 28.738 0.075 0.000 1.195 9 Q HN 0.601 nan 8.270 nan 0.000 0.426 10 L N 3.201 124.460 121.223 0.060 0.000 2.341 10 L HA 0.394 4.734 4.340 0.001 0.000 0.267 10 L C -0.069 176.827 176.870 0.043 0.000 1.009 10 L CA -1.191 53.682 54.840 0.055 0.000 0.819 10 L CB 2.005 44.098 42.059 0.057 0.000 1.323 10 L HN 0.684 nan 8.230 nan 0.000 0.425 11 Q N 0.892 120.715 119.800 0.038 0.000 2.392 11 Q HA 0.148 4.489 4.340 0.001 0.000 0.262 11 Q C -0.480 175.537 176.000 0.028 0.000 1.003 11 Q CA -0.569 55.252 55.803 0.031 0.000 0.888 11 Q CB 0.841 29.595 28.738 0.027 0.000 1.260 11 Q HN 0.322 nan 8.270 nan 0.000 0.435 12 K N 1.072 121.487 120.400 0.024 0.000 2.511 12 K HA 0.072 4.393 4.320 0.001 0.000 0.280 12 K C 0.823 177.435 176.600 0.021 0.000 1.008 12 K CA 1.718 58.018 56.287 0.022 0.000 1.050 12 K CB -0.323 32.188 32.500 0.019 0.000 0.889 12 K HN 0.898 nan 8.250 nan 0.000 0.484 13 G N 2.041 110.853 108.800 0.021 0.000 2.176 13 G HA2 -0.294 3.666 3.960 0.001 0.000 0.253 13 G HA3 -0.294 3.666 3.960 0.001 0.000 0.253 13 G C 0.490 175.403 174.900 0.021 0.000 0.979 13 G CA 0.612 45.723 45.100 0.020 0.000 0.641 13 G HN 0.849 nan 8.290 nan 0.000 0.530 14 S N -0.707 115.008 115.700 0.025 0.000 2.554 14 S HA 0.667 5.137 4.470 0.001 0.000 0.226 14 S C 2.213 176.833 174.600 0.033 0.000 0.980 14 S CA 0.990 59.206 58.200 0.027 0.000 0.939 14 S CB 0.679 63.897 63.200 0.030 0.000 0.832 14 S HN 1.586 nan 8.310 nan 0.000 0.486 15 A N 2.328 125.168 122.820 0.033 0.000 1.883 15 A HA -0.119 4.201 4.320 0.001 0.000 0.217 15 A C 2.147 179.752 177.584 0.035 0.000 1.186 15 A CA 1.946 54.005 52.037 0.037 0.000 0.624 15 A CB -0.938 18.081 19.000 0.032 0.000 0.822 15 A HN 0.566 nan 8.150 nan 0.000 0.444 16 E N 0.656 120.873 120.200 0.028 0.000 2.051 16 E HA -0.233 4.118 4.350 0.001 0.000 0.192 16 E C 2.012 178.610 176.600 -0.004 0.000 0.991 16 E CA 1.921 58.334 56.400 0.022 0.000 0.799 16 E CB -0.413 29.303 29.700 0.027 0.000 0.748 16 E HN 0.815 nan 8.360 nan 0.000 0.449 17 E N -1.019 119.180 120.200 -0.001 0.000 2.153 17 E HA -0.158 4.193 4.350 0.001 0.000 0.194 17 E C 1.775 178.363 176.600 -0.019 0.000 0.988 17 E CA 1.613 58.001 56.400 -0.021 0.000 0.811 17 E CB -0.370 29.325 29.700 -0.009 0.000 0.746 17 E HN 0.145 nan 8.360 nan 0.000 0.466 18 T N 1.461 116.033 114.554 0.030 0.000 2.770 18 T HA 0.002 4.353 4.350 0.001 0.000 0.263 18 T C 1.949 176.762 174.700 0.188 0.000 1.039 18 T CA 1.107 63.267 62.100 0.101 0.000 1.142 18 T CB -0.187 68.761 68.868 0.134 0.000 0.868 18 T HN 0.139 nan 8.240 nan 0.000 0.435 19 I N 1.317 121.953 120.570 0.112 0.000 2.264 19 I HA -0.180 3.991 4.170 0.001 0.000 0.248 19 I C 2.517 178.585 176.117 -0.082 0.000 1.111 19 I CA 1.387 62.751 61.300 0.107 0.000 1.382 19 I CB -0.422 37.605 38.000 0.046 0.000 1.060 19 I HN 0.338 nan 8.210 nan 0.000 0.418 20 E N 0.581 120.574 120.200 -0.345 0.000 2.265 20 E HA -0.197 4.153 4.350 0.001 0.000 0.196 20 E C 2.129 178.400 176.600 -0.547 0.000 0.996 20 E CA 0.626 56.494 56.400 -0.888 0.000 0.832 20 E CB -0.112 29.258 29.700 -0.550 0.000 0.756 20 E HN 0.492 nan 8.360 nan 0.000 0.491 21 R N -0.257 120.096 120.500 -0.245 0.000 2.237 21 R HA -0.065 4.276 4.340 0.001 0.000 0.219 21 R C 1.213 177.301 176.300 -0.353 0.000 1.080 21 R CA 0.790 56.722 56.100 -0.280 0.000 0.995 21 R CB -0.031 30.073 30.300 -0.327 0.000 0.875 21 R HN 0.162 nan 8.270 nan 0.000 0.462 22 F N -1.749 118.128 119.950 -0.122 0.000 2.727 22 F HA 0.095 4.623 4.527 0.001 0.000 0.302 22 F C 1.179 177.045 175.800 0.111 0.000 1.097 22 F CA -0.113 57.885 58.000 -0.003 0.000 1.330 22 F CB 0.211 39.233 39.000 0.036 0.000 1.084 22 F HN -0.075 nan 8.300 nan 0.000 0.578 23 Y N -0.115 120.257 120.300 0.120 0.000 2.224 23 Y HA -0.175 4.376 4.550 0.000 0.000 0.289 23 Y C 1.237 177.149 175.900 0.020 0.000 1.146 23 Y CA 0.326 58.463 58.100 0.063 0.000 1.182 23 Y CB -1.183 37.299 38.460 0.037 0.000 0.983 23 Y HN -0.027 nan 8.280 nan 0.000 0.524 24 N N 1.398 120.188 118.700 0.150 0.000 2.401 24 N HA 0.034 4.774 4.740 0.001 0.000 0.255 24 N C -0.530 174.989 175.510 0.015 0.000 1.110 24 N CA -0.177 52.906 53.050 0.054 0.000 0.949 24 N CB 0.353 38.845 38.487 0.008 0.000 1.110 24 N HN -0.126 nan 8.380 nan 0.000 0.490 25 R N 2.608 123.112 120.500 0.006 0.000 2.590 25 R HA 0.035 4.375 4.340 0.001 0.000 0.274 25 R C 0.109 176.390 176.300 -0.032 0.000 1.061 25 R CA 0.369 56.454 56.100 -0.026 0.000 1.081 25 R CB 0.394 30.663 30.300 -0.051 0.000 0.984 25 R HN 0.716 nan 8.270 nan 0.000 0.448 26 Q N 0.578 120.360 119.800 -0.031 0.000 2.115 26 Q HA 0.217 4.558 4.340 0.001 0.000 0.249 26 Q C 0.522 176.544 176.000 0.035 0.000 0.830 26 Q CA 0.314 56.112 55.803 -0.009 0.000 1.104 26 Q CB 1.388 30.107 28.738 -0.031 0.000 1.207 26 Q HN 1.044 nan 8.270 nan 0.000 0.464 27 G N 1.094 109.895 108.800 0.001 0.000 2.211 27 G HA2 -0.266 3.695 3.960 0.001 0.000 0.201 27 G HA3 -0.266 3.695 3.960 0.001 0.000 0.201 27 G C 0.643 175.538 174.900 -0.007 0.000 0.997 27 G CA 0.119 45.233 45.100 0.024 0.000 0.652 27 G HN 0.434 nan 8.290 nan 0.000 0.500 28 I N 1.592 122.091 120.570 -0.117 0.000 2.315 28 I HA -0.171 4.000 4.170 0.001 0.000 0.251 28 I C 2.661 178.331 176.117 -0.745 0.000 1.125 28 I CA 2.470 63.469 61.300 -0.502 0.000 1.392 28 I CB 0.018 37.451 38.000 -0.946 0.000 1.065 28 I HN 0.449 nan 8.210 nan 0.000 0.424 29 E N 0.485 120.268 120.200 -0.695 0.000 2.409 29 E HA -0.215 4.136 4.350 0.001 0.000 0.198 29 E C 1.669 178.178 176.600 -0.153 0.000 1.024 29 E CA 1.539 57.592 56.400 -0.578 0.000 0.861 29 E CB -0.879 28.635 29.700 -0.311 0.000 0.788 29 E HN 0.644 nan 8.360 nan 0.000 0.521 30 T N -1.079 113.424 114.554 -0.085 0.000 3.129 30 T HA 0.168 4.518 4.350 0.001 0.000 0.251 30 T C 0.987 175.747 174.700 0.099 0.000 1.117 30 T CA -0.416 61.700 62.100 0.028 0.000 1.034 30 T CB -0.122 68.770 68.868 0.041 0.000 0.968 30 T HN -0.026 nan 8.240 nan 0.000 0.526 31 I N 2.891 123.545 120.570 0.140 0.000 2.416 31 I HA 0.260 4.430 4.170 0.001 0.000 0.288 31 I C 0.668 176.957 176.117 0.287 0.000 1.051 31 I CA -0.933 60.525 61.300 0.264 0.000 1.375 31 I CB 0.526 38.791 38.000 0.442 0.000 1.407 31 I HN 0.454 nan 8.210 nan 0.000 0.516 32 E N 4.752 125.088 120.200 0.228 0.000 2.558 32 E HA 0.149 4.499 4.350 0.001 0.000 0.255 32 E C 1.104 177.875 176.600 0.285 0.000 0.968 32 E CA 0.956 57.479 56.400 0.204 0.000 0.939 32 E CB 0.337 30.125 29.700 0.147 0.000 0.921 32 E HN 0.910 nan 8.360 nan 0.000 0.477 33 G N 4.052 113.007 108.800 0.258 0.000 2.232 33 G HA2 -0.319 3.641 3.960 0.001 0.000 0.226 33 G HA3 -0.319 3.641 3.960 0.001 0.000 0.226 33 G C 0.032 175.136 174.900 0.340 0.000 0.996 33 G CA -0.036 45.247 45.100 0.306 0.000 0.626 33 G HN 0.621 nan 8.290 nan 0.000 0.509 34 F N 2.388 122.430 119.950 0.153 0.000 2.578 34 F HA 0.532 5.059 4.527 0.000 0.000 0.376 34 F C 1.294 176.928 175.800 -0.277 0.000 1.085 34 F CA 1.093 58.897 58.000 -0.327 0.000 1.260 34 F CB 0.800 39.538 39.000 -0.436 0.000 1.095 34 F HN 0.224 nan 8.300 nan 0.000 0.573 35 Q N 2.790 121.794 119.800 -1.327 0.000 2.619 35 Q HA 0.243 4.583 4.340 0.001 0.000 0.230 35 Q C -0.509 174.790 176.000 -1.168 0.000 0.871 35 Q CA 0.045 55.283 55.803 -0.941 0.000 0.934 35 Q CB 0.693 29.119 28.738 -0.519 0.000 1.183 35 Q HN 0.677 nan 8.270 nan 0.000 0.631 36 Q N -0.107 118.873 119.800 -1.367 0.000 2.418 36 Q HA 0.571 4.912 4.340 0.001 0.000 0.282 36 Q C -1.629 173.995 176.000 -0.626 0.000 1.044 36 Q CA -0.347 54.959 55.803 -0.828 0.000 0.813 36 Q CB 3.142 31.580 28.738 -0.499 0.000 1.428 36 Q HN 0.070 nan 8.270 nan 0.000 0.402 37 M N 1.891 121.292 119.600 -0.332 0.000 2.393 37 M HA 0.619 5.099 4.480 0.001 0.000 0.299 37 M C -2.018 174.091 176.300 -0.319 0.000 1.103 37 M CA -0.469 54.765 55.300 -0.110 0.000 0.910 37 M CB 1.428 34.090 32.600 0.102 0.000 1.659 37 M HN 0.628 nan 8.290 nan 0.000 0.445 38 F N 3.013 122.942 119.950 -0.035 0.000 2.551 38 F HA 0.710 5.238 4.527 0.001 0.000 0.316 38 F C -0.717 175.048 175.800 -0.058 0.000 1.089 38 F CA -0.835 57.140 58.000 -0.042 0.000 0.915 38 F CB 2.269 41.234 39.000 -0.059 0.000 1.186 38 F HN 0.186 nan 8.300 nan 0.000 0.456 39 V N 1.600 121.584 119.914 0.117 0.000 2.483 39 V HA 0.586 4.706 4.120 0.001 0.000 0.297 39 V C -0.426 175.682 176.094 0.024 0.000 1.027 39 V CA -0.688 61.597 62.300 -0.025 0.000 0.855 39 V CB 1.803 33.550 31.823 -0.127 0.000 0.995 39 V HN 0.858 nan 8.190 nan 0.000 0.424 40 T N 1.334 115.885 114.554 -0.006 0.000 2.908 40 T HA 0.643 4.994 4.350 0.001 0.000 0.290 40 T C -0.761 173.936 174.700 -0.006 0.000 1.034 40 T CA -0.897 61.207 62.100 0.007 0.000 1.010 40 T CB 2.253 71.113 68.868 -0.012 0.000 1.068 40 T HN 0.577 nan 8.240 nan 0.000 0.481 41 K N 1.815 122.219 120.400 0.006 0.000 2.265 41 K HA 0.406 4.727 4.320 0.001 0.000 0.267 41 K C -0.513 176.087 176.600 0.000 0.000 0.994 41 K CA -0.486 55.805 56.287 0.007 0.000 0.860 41 K CB 0.966 33.476 32.500 0.018 0.000 1.099 41 K HN 0.754 nan 8.250 nan 0.000 0.448 42 T N 4.866 119.419 114.554 -0.002 0.000 2.888 42 T HA 0.129 4.479 4.350 0.001 0.000 0.301 42 T C 0.272 174.970 174.700 -0.003 0.000 1.001 42 T CA -0.147 61.948 62.100 -0.008 0.000 1.147 42 T CB 0.180 69.044 68.868 -0.008 0.000 0.931 42 T HN 0.425 nan 8.240 nan 0.000 0.541 43 L N 5.492 126.710 121.223 -0.008 0.000 2.282 43 L HA 0.420 4.760 4.340 0.001 0.000 0.287 43 L C 0.418 177.284 176.870 -0.006 0.000 1.075 43 L CA -0.643 54.194 54.840 -0.005 0.000 0.839 43 L CB -0.383 41.672 42.059 -0.007 0.000 1.219 43 L HN 0.762 nan 8.230 nan 0.000 0.434 44 N N 0.034 118.733 118.700 -0.001 0.000 3.344 44 N HA 0.189 4.929 4.740 0.001 0.000 0.296 44 N C -0.270 175.241 175.510 0.002 0.000 1.571 44 N CA -0.766 52.283 53.050 -0.001 0.000 0.844 44 N CB 1.399 39.885 38.487 -0.002 0.000 1.718 44 N HN 0.000 nan 8.380 nan 0.000 0.589 45 T N -1.046 113.510 114.554 0.003 0.000 3.293 45 T HA 0.263 4.613 4.350 0.001 0.000 0.276 45 T C -0.892 173.812 174.700 0.007 0.000 1.003 45 T CA -0.346 61.757 62.100 0.005 0.000 0.916 45 T CB -0.472 68.398 68.868 0.004 0.000 1.134 45 T HN 0.361 nan 8.240 nan 0.000 0.530 46 E N 1.747 121.953 120.200 0.009 0.000 2.345 46 E HA 0.198 4.548 4.350 0.001 0.000 0.259 46 E C 0.511 177.119 176.600 0.014 0.000 1.117 46 E CA -0.294 56.113 56.400 0.012 0.000 0.913 46 E CB 0.854 30.562 29.700 0.013 0.000 1.057 46 E HN 0.484 nan 8.360 nan 0.000 0.432 47 D N -1.630 118.779 120.400 0.015 0.000 2.328 47 D HA -0.027 4.613 4.640 0.001 0.000 0.221 47 D C 0.139 176.451 176.300 0.020 0.000 1.072 47 D CA -0.078 53.932 54.000 0.016 0.000 0.850 47 D CB -0.131 40.678 40.800 0.015 0.000 0.922 47 D HN 0.245 nan 8.370 nan 0.000 0.516 48 T N -3.209 111.358 114.554 0.022 0.000 2.907 48 T HA 0.490 4.840 4.350 0.001 0.000 0.292 48 T C -0.542 174.174 174.700 0.027 0.000 1.043 48 T CA -1.035 61.081 62.100 0.027 0.000 1.003 48 T CB 2.116 71.004 68.868 0.032 0.000 1.084 48 T HN -0.272 nan 8.240 nan 0.000 0.483 49 D N 0.890 121.308 120.400 0.030 0.000 2.329 49 D HA 0.413 5.054 4.640 0.001 0.000 0.246 49 D C -0.213 176.108 176.300 0.036 0.000 1.111 49 D CA -0.196 53.822 54.000 0.030 0.000 0.941 49 D CB 1.105 41.924 40.800 0.031 0.000 1.169 49 D HN 0.750 nan 8.370 nan 0.000 0.441 50 E N 0.645 120.864 120.200 0.031 0.000 2.241 50 E HA 0.451 4.801 4.350 0.001 0.000 0.263 50 E C -1.742 174.874 176.600 0.028 0.000 0.882 50 E CA -0.657 55.764 56.400 0.036 0.000 0.769 50 E CB 1.370 31.088 29.700 0.030 0.000 1.185 50 E HN 0.057 nan 8.360 nan 0.000 0.415 51 V N 4.705 124.639 119.914 0.034 0.000 2.495 51 V HA 0.424 4.544 4.120 0.001 0.000 0.298 51 V C -0.484 175.613 176.094 0.006 0.000 1.031 51 V CA -0.726 61.578 62.300 0.007 0.000 0.871 51 V CB 1.849 33.672 31.823 0.001 0.000 0.988 51 V HN 0.611 nan 8.190 nan 0.000 0.432 52 K N 4.990 125.381 120.400 -0.016 0.000 2.270 52 K HA 0.639 4.960 4.320 0.001 0.000 0.255 52 K C -1.335 175.246 176.600 -0.033 0.000 0.936 52 K CA -0.790 55.503 56.287 0.010 0.000 0.809 52 K CB 2.119 34.630 32.500 0.019 0.000 1.131 52 K HN 0.370 nan 8.250 nan 0.000 0.427 53 I N 4.861 125.436 120.570 0.009 0.000 2.354 53 I HA 0.285 4.455 4.170 0.001 0.000 0.286 53 I C -0.426 175.774 176.117 0.139 0.000 1.007 53 I CA -0.592 60.713 61.300 0.007 0.000 1.167 53 I CB 0.536 38.538 38.000 0.002 0.000 1.320 53 I HN 0.446 nan 8.210 nan 0.000 0.458 54 L N 6.473 127.780 121.223 0.140 0.000 2.296 54 L HA 0.565 4.905 4.340 0.001 0.000 0.286 54 L C 0.332 177.317 176.870 0.191 0.000 1.023 54 L CA -0.455 54.479 54.840 0.157 0.000 0.812 54 L CB 1.735 43.845 42.059 0.085 0.000 1.223 54 L HN 0.609 nan 8.230 nan 0.000 0.421 55 T N 0.357 115.030 114.554 0.198 0.000 2.841 55 T HA 0.751 5.101 4.350 0.001 0.000 0.283 55 T C -0.546 174.120 174.700 -0.055 0.000 1.000 55 T CA -0.661 61.500 62.100 0.102 0.000 0.977 55 T CB 1.941 71.038 68.868 0.382 0.000 0.979 55 T HN 0.157 nan 8.240 nan 0.000 0.446 56 I N 2.645 122.952 120.570 -0.438 0.000 2.404 56 I HA 0.672 4.842 4.170 0.001 0.000 0.293 56 I C -0.946 174.793 176.117 -0.630 0.000 0.992 56 I CA -0.672 60.415 61.300 -0.355 0.000 1.149 56 I CB 1.253 39.076 38.000 -0.295 0.000 1.315 56 I HN 0.727 nan 8.210 nan 0.000 0.446 57 W N 3.450 124.756 121.300 0.010 0.000 3.031 57 W HA 0.422 5.082 4.660 0.000 0.000 0.337 57 W C 1.122 177.700 176.519 0.097 0.000 1.187 57 W CA -0.748 56.659 57.345 0.102 0.000 1.166 57 W CB 0.954 30.611 29.460 0.328 0.000 1.437 57 W HN 0.643 nan 8.180 nan 0.000 0.551 58 E N 0.269 120.664 120.200 0.325 0.000 2.274 58 E HA 0.004 4.355 4.350 0.001 0.000 0.194 58 E C 0.355 177.100 176.600 0.242 0.000 0.996 58 E CA 1.237 57.767 56.400 0.216 0.000 0.840 58 E CB 0.243 30.036 29.700 0.155 0.000 0.772 58 E HN 0.252 nan 8.360 nan 0.000 0.491 59 S N -1.178 114.701 115.700 0.297 0.000 2.547 59 S HA 0.131 4.601 4.470 0.001 0.000 0.270 59 S C 0.257 174.864 174.600 0.012 0.000 1.150 59 S CA -0.582 57.715 58.200 0.161 0.000 0.850 59 S CB 1.563 64.813 63.200 0.083 0.000 1.118 59 S HN 0.147 nan 8.310 nan 0.000 0.461 60 E N 0.734 120.743 120.200 -0.318 0.000 2.153 60 E HA -0.204 4.146 4.350 0.001 0.000 0.194 60 E C 0.698 177.029 176.600 -0.448 0.000 0.988 60 E CA 1.717 57.548 56.400 -0.948 0.000 0.811 60 E CB -0.160 28.910 29.700 -1.050 0.000 0.746 60 E HN 0.683 nan 8.360 nan 0.000 0.466 61 D N 0.140 120.403 120.400 -0.227 0.000 2.123 61 D HA -0.181 4.460 4.640 0.001 0.000 0.196 61 D C 2.197 178.421 176.300 -0.125 0.000 0.992 61 D CA 1.743 55.656 54.000 -0.146 0.000 0.833 61 D CB -0.381 40.376 40.800 -0.072 0.000 0.954 61 D HN 0.278 nan 8.370 nan 0.000 0.455 62 S N 0.219 115.890 115.700 -0.048 0.000 2.383 62 S HA -0.178 4.293 4.470 0.001 0.000 0.227 62 S C 2.046 176.505 174.600 -0.235 0.000 1.026 62 S CA 0.503 58.730 58.200 0.046 0.000 0.981 62 S CB -0.837 62.551 63.200 0.313 0.000 0.818 62 S HN 0.267 nan 8.310 nan 0.000 0.472 63 F N 3.919 123.386 119.950 -0.805 0.000 2.095 63 F HA -0.078 4.450 4.527 0.001 0.000 0.298 63 F C 2.004 177.510 175.800 -0.490 0.000 1.104 63 F CA 1.773 59.008 58.000 -1.277 0.000 1.232 63 F CB -0.808 37.519 39.000 -1.122 0.000 0.987 63 F HN 0.123 nan 8.300 nan 0.000 0.475 64 N N 1.029 119.402 118.700 -0.545 0.000 2.149 64 N HA -0.197 4.544 4.740 0.001 0.000 0.188 64 N C 1.457 176.725 175.510 -0.403 0.000 1.019 64 N CA 1.370 54.109 53.050 -0.518 0.000 0.857 64 N CB -0.776 37.532 38.487 -0.298 0.000 0.997 64 N HN 0.372 nan 8.380 nan 0.000 0.426 65 N N 0.107 118.660 118.700 -0.246 0.000 2.104 65 N HA -0.165 4.575 4.740 0.001 0.000 0.190 65 N C 1.538 177.007 175.510 -0.068 0.000 1.024 65 N CA 0.679 53.659 53.050 -0.117 0.000 0.853 65 N CB -0.587 37.893 38.487 -0.011 0.000 1.008 65 N HN 0.423 nan 8.380 nan 0.000 0.424 66 W N 2.093 123.250 121.300 -0.238 0.000 2.355 66 W HA 0.021 4.681 4.660 0.000 0.000 0.309 66 W C 1.911 178.284 176.519 -0.244 0.000 1.206 66 W CA 0.866 58.153 57.345 -0.097 0.000 1.284 66 W CB -0.622 28.906 29.460 0.113 0.000 1.145 66 W HN -0.031 nan 8.180 nan 0.000 0.502 67 L N 1.033 121.790 121.223 -0.778 0.000 2.081 67 L HA -0.301 4.039 4.340 0.001 0.000 0.212 67 L C 1.626 177.923 176.870 -0.955 0.000 1.080 67 L CA 1.588 55.662 54.840 -1.277 0.000 0.754 67 L CB -0.937 40.456 42.059 -1.110 0.000 0.893 67 L HN 0.058 nan 8.230 nan 0.000 0.433 68 N N -0.338 118.037 118.700 -0.543 0.000 2.398 68 N HA -0.006 4.734 4.740 0.001 0.000 0.188 68 N C 0.613 175.994 175.510 -0.215 0.000 1.122 68 N CA 0.263 53.109 53.050 -0.340 0.000 0.866 68 N CB 0.111 38.454 38.487 -0.241 0.000 0.970 68 N HN 0.316 nan 8.380 nan 0.000 0.462 69 S N -0.385 115.194 115.700 -0.203 0.000 2.652 69 S HA 0.260 4.730 4.470 0.001 0.000 0.270 69 S C 0.730 175.327 174.600 -0.005 0.000 1.243 69 S CA -0.641 57.529 58.200 -0.050 0.000 0.999 69 S CB 1.750 64.987 63.200 0.061 0.000 0.973 69 S HN -0.105 nan 8.310 nan 0.000 0.544 70 D N 0.792 121.212 120.400 0.032 0.000 2.144 70 D HA -0.102 4.539 4.640 0.001 0.000 0.200 70 D C 2.110 178.457 176.300 0.078 0.000 0.978 70 D CA 1.543 55.570 54.000 0.045 0.000 0.833 70 D CB -0.672 40.150 40.800 0.038 0.000 0.961 70 D HN 0.535 nan 8.370 nan 0.000 0.470 71 V N -0.688 119.300 119.914 0.125 0.000 2.427 71 V HA -0.189 3.931 4.120 0.001 0.000 0.248 71 V C 2.243 178.460 176.094 0.205 0.000 1.051 71 V CA 1.132 63.537 62.300 0.175 0.000 1.048 71 V CB -1.227 30.743 31.823 0.245 0.000 0.666 71 V HN 0.031 nan 8.190 nan 0.000 0.456 72 F N 1.807 121.723 119.950 -0.056 0.000 2.095 72 F HA -0.131 4.396 4.527 0.000 0.000 0.298 72 F C 2.541 178.333 175.800 -0.013 0.000 1.104 72 F CA 2.558 60.411 58.000 -0.245 0.000 1.232 72 F CB -0.202 38.247 39.000 -0.918 0.000 0.987 72 F HN 0.121 nan 8.300 nan 0.000 0.475 73 K N 0.112 120.613 120.400 0.170 0.000 2.057 73 K HA -0.253 4.068 4.320 0.001 0.000 0.206 73 K C 2.133 178.744 176.600 0.019 0.000 1.050 73 K CA 1.723 58.075 56.287 0.108 0.000 0.935 73 K CB -0.279 32.275 32.500 0.089 0.000 0.715 73 K HN 0.277 nan 8.250 nan 0.000 0.439 74 E N 0.576 120.786 120.200 0.018 0.000 2.077 74 E HA -0.131 4.219 4.350 0.001 0.000 0.193 74 E C 1.644 178.208 176.600 -0.060 0.000 0.989 74 E CA 1.577 57.972 56.400 -0.009 0.000 0.800 74 E CB -0.269 29.436 29.700 0.009 0.000 0.746 74 E HN 0.392 nan 8.360 nan 0.000 0.452 75 A N -0.425 122.343 122.820 -0.088 0.000 1.940 75 A HA -0.187 4.133 4.320 0.001 0.000 0.219 75 A C 1.568 178.910 177.584 -0.403 0.000 1.176 75 A CA 1.947 53.849 52.037 -0.225 0.000 0.631 75 A CB -0.768 18.105 19.000 -0.211 0.000 0.814 75 A HN 0.451 nan 8.150 nan 0.000 0.446 76 H N -0.596 118.314 119.070 -0.267 0.000 2.551 76 H HA 0.093 4.650 4.556 0.001 0.000 0.271 76 H C 1.863 177.104 175.328 -0.144 0.000 0.984 76 H CA 0.724 56.619 56.048 -0.255 0.000 1.164 76 H CB 0.239 29.746 29.762 -0.424 0.000 1.437 76 H HN 0.728 nan 8.280 nan 0.000 0.550 77 K N 0.559 120.938 120.400 -0.036 0.000 2.152 77 K HA -0.134 4.186 4.320 0.001 0.000 0.206 77 K C 0.612 177.199 176.600 -0.022 0.000 1.048 77 K CA 1.972 58.249 56.287 -0.017 0.000 0.933 77 K CB -0.102 32.386 32.500 -0.021 0.000 0.721 77 K HN 0.287 nan 8.250 nan 0.000 0.447 78 N N 0.607 119.280 118.700 -0.045 0.000 2.236 78 N HA 0.092 4.832 4.740 0.001 0.000 0.196 78 N C -0.967 174.521 175.510 -0.038 0.000 1.114 78 N CA -0.427 52.598 53.050 -0.042 0.000 0.859 78 N CB 0.997 39.452 38.487 -0.054 0.000 0.982 78 N HN -0.098 nan 8.380 nan 0.000 0.493 79 V N 2.276 122.173 119.914 -0.029 0.000 2.555 79 V HA 0.222 4.343 4.120 0.001 0.000 0.286 79 V C 0.242 176.348 176.094 0.019 0.000 1.044 79 V CA -0.009 62.287 62.300 -0.007 0.000 1.026 79 V CB 0.647 32.491 31.823 0.034 0.000 0.981 79 V HN 0.226 nan 8.190 nan 0.000 0.480 80 R N 4.286 124.797 120.500 0.018 0.000 2.744 80 R HA 0.621 4.961 4.340 0.001 0.000 0.279 80 R C -0.989 175.332 176.300 0.035 0.000 0.977 80 R CA -0.860 55.254 56.100 0.024 0.000 0.906 80 R CB 1.977 32.285 30.300 0.013 0.000 1.197 80 R HN 0.540 nan 8.270 nan 0.000 0.463 81 L N 1.784 123.030 121.223 0.037 0.000 2.399 81 L HA 0.318 4.659 4.340 0.001 0.000 0.266 81 L C 1.976 178.864 176.870 0.030 0.000 1.114 81 L CA -0.366 54.498 54.840 0.040 0.000 0.804 81 L CB 0.878 42.961 42.059 0.041 0.000 1.146 81 L HN 0.592 nan 8.230 nan 0.000 0.451 82 K N 0.793 121.211 120.400 0.030 0.000 2.113 82 K HA -0.206 4.115 4.320 0.001 0.000 0.208 82 K C 1.826 178.438 176.600 0.020 0.000 1.047 82 K CA 1.978 58.279 56.287 0.024 0.000 0.928 82 K CB 0.041 32.556 32.500 0.025 0.000 0.716 82 K HN 0.794 nan 8.250 nan 0.000 0.446 83 S N 0.234 115.947 115.700 0.022 0.000 2.555 83 S HA -0.041 4.430 4.470 0.001 0.000 0.230 83 S C 0.149 174.758 174.600 0.015 0.000 0.978 83 S CA 0.082 58.293 58.200 0.018 0.000 0.934 83 S CB -0.155 63.057 63.200 0.019 0.000 0.766 83 S HN 0.174 nan 8.310 nan 0.000 0.533 84 D N 2.472 122.882 120.400 0.016 0.000 2.362 84 D HA 0.157 4.798 4.640 0.001 0.000 0.242 84 D C 0.592 176.897 176.300 0.010 0.000 1.132 84 D CA -0.267 53.741 54.000 0.013 0.000 0.907 84 D CB 0.567 41.375 40.800 0.014 0.000 1.195 84 D HN 0.015 nan 8.370 nan 0.000 0.429 85 D N 0.232 120.637 120.400 0.007 0.000 2.158 85 D HA -0.159 4.481 4.640 0.001 0.000 0.197 85 D C 0.786 177.089 176.300 0.005 0.000 0.995 85 D CA 1.220 55.224 54.000 0.006 0.000 0.846 85 D CB 0.045 40.847 40.800 0.004 0.000 0.941 85 D HN 0.503 nan 8.370 nan 0.000 0.456 86 D N -1.467 118.936 120.400 0.005 0.000 2.643 86 D HA 0.178 4.819 4.640 0.001 0.000 0.244 86 D C 1.144 177.446 176.300 0.004 0.000 1.257 86 D CA -0.216 53.786 54.000 0.003 0.000 0.831 86 D CB -0.089 40.712 40.800 0.001 0.000 1.043 86 D HN 0.120 nan 8.370 nan 0.000 0.488 87 G N 0.889 109.693 108.800 0.007 0.000 3.596 87 G HA2 -0.088 3.872 3.960 0.001 0.000 0.274 87 G HA3 -0.088 3.872 3.960 0.001 0.000 0.274 87 G C 1.313 176.219 174.900 0.010 0.000 1.007 87 G CA -0.285 44.821 45.100 0.009 0.000 0.825 87 G HN 0.119 nan 8.290 nan 0.000 0.508 88 Q N 0.497 120.302 119.800 0.008 0.000 2.156 88 Q HA -0.227 4.113 4.340 0.001 0.000 0.211 88 Q C 1.498 177.504 176.000 0.009 0.000 0.995 88 Q CA 1.228 57.036 55.803 0.009 0.000 0.877 88 Q CB -0.488 28.254 28.738 0.007 0.000 0.920 88 Q HN 0.371 nan 8.270 nan 0.000 0.416 89 Q N 0.668 120.472 119.800 0.007 0.000 2.432 89 Q HA 0.142 4.482 4.340 0.001 0.000 0.205 89 Q C 0.501 176.506 176.000 0.009 0.000 0.945 89 Q CA 0.268 56.075 55.803 0.007 0.000 0.924 89 Q CB 0.179 28.919 28.738 0.003 0.000 1.016 89 Q HN 0.346 nan 8.270 nan 0.000 0.503 90 S N 2.801 118.508 115.700 0.011 0.000 2.537 90 S HA 0.056 4.527 4.470 0.001 0.000 0.286 90 S C -1.619 172.995 174.600 0.023 0.000 1.299 90 S CA -1.008 57.202 58.200 0.016 0.000 1.067 90 S CB 0.747 63.959 63.200 0.020 0.000 0.864 90 S HN 0.053 nan 8.310 nan 0.000 0.494 91 P HA 0.186 nan 4.420 nan 0.000 0.255 91 P C -0.124 177.203 177.300 0.045 0.000 1.248 91 P CA 0.169 63.289 63.100 0.033 0.000 0.807 91 P CB -0.115 31.605 31.700 0.032 0.000 1.150 92 I N 0.892 121.493 120.570 0.052 0.000 2.363 92 I HA 0.096 4.266 4.170 0.001 0.000 0.292 92 I C 1.817 177.969 176.117 0.058 0.000 1.075 92 I CA -0.433 60.907 61.300 0.067 0.000 1.333 92 I CB 0.912 38.962 38.000 0.085 0.000 1.415 92 I HN -0.186 nan 8.210 nan 0.000 0.502 93 L N 4.725 125.982 121.223 0.057 0.000 2.095 93 L HA 0.021 4.362 4.340 0.001 0.000 0.204 93 L C 0.940 177.841 176.870 0.053 0.000 1.080 93 L CA 0.727 55.596 54.840 0.049 0.000 0.759 93 L CB -0.304 41.783 42.059 0.046 0.000 0.914 93 L HN 0.810 nan 8.230 nan 0.000 0.439 94 S N -0.856 114.883 115.700 0.065 0.000 2.587 94 S HA 0.416 4.886 4.470 0.001 0.000 0.269 94 S C -1.423 173.228 174.600 0.086 0.000 1.154 94 S CA -1.092 57.147 58.200 0.066 0.000 0.824 94 S CB 2.006 65.240 63.200 0.057 0.000 1.118 94 S HN 0.273 nan 8.310 nan 0.000 0.462 95 N N 0.241 118.992 118.700 0.085 0.000 2.321 95 N HA 0.696 5.436 4.740 0.001 0.000 0.290 95 N C -1.654 173.900 175.510 0.073 0.000 1.212 95 N CA -0.708 52.406 53.050 0.106 0.000 0.767 95 N CB 2.153 40.719 38.487 0.132 0.000 1.494 95 N HN 0.701 nan 8.380 nan 0.000 0.479 96 K N 0.614 121.062 120.400 0.079 0.000 2.513 96 K HA 0.444 4.764 4.320 0.001 0.000 0.251 96 K C -1.880 174.655 176.600 -0.108 0.000 0.939 96 K CA -0.597 55.658 56.287 -0.053 0.000 0.793 96 K CB 1.785 34.253 32.500 -0.054 0.000 1.241 96 K HN 0.404 nan 8.250 nan 0.000 0.431 97 V N 5.173 124.942 119.914 -0.240 0.000 2.481 97 V HA 0.575 4.695 4.120 0.001 0.000 0.286 97 V C -0.651 175.155 176.094 -0.479 0.000 1.042 97 V CA -0.393 61.819 62.300 -0.145 0.000 0.928 97 V CB 0.547 32.379 31.823 0.015 0.000 0.986 97 V HN 0.606 nan 8.190 nan 0.000 0.462 98 F N 2.906 122.848 119.950 -0.012 0.000 2.563 98 F HA 0.681 5.208 4.527 0.000 0.000 0.316 98 F C 0.208 175.785 175.800 -0.372 0.000 1.076 98 F CA -0.840 57.039 58.000 -0.202 0.000 0.921 98 F CB 2.105 40.987 39.000 -0.195 0.000 1.209 98 F HN 0.265 nan 8.300 nan 0.000 0.462 99 K N 2.051 122.200 120.400 -0.418 0.000 2.422 99 K HA 0.646 4.966 4.320 0.001 0.000 0.251 99 K C -1.976 174.239 176.600 -0.641 0.000 0.933 99 K CA -0.973 55.069 56.287 -0.409 0.000 0.798 99 K CB 2.554 35.071 32.500 0.028 0.000 1.238 99 K HN 0.509 nan 8.250 nan 0.000 0.428 100 Y N 0.081 120.200 120.300 -0.301 0.000 2.470 100 Y HA 0.166 4.716 4.550 0.000 0.000 0.341 100 Y C -0.696 175.132 175.900 -0.121 0.000 1.021 100 Y CA -1.128 56.874 58.100 -0.163 0.000 1.025 100 Y CB 1.919 40.273 38.460 -0.177 0.000 1.266 100 Y HN 0.601 nan 8.280 nan 0.000 0.448 101 D N 2.623 123.162 120.400 0.231 0.000 2.312 101 D HA 0.357 4.997 4.640 0.001 0.000 0.252 101 D C -0.669 175.756 176.300 0.207 0.000 1.150 101 D CA -0.054 54.114 54.000 0.279 0.000 0.870 101 D CB 0.729 41.703 40.800 0.290 0.000 1.153 101 D HN 0.438 nan 8.370 nan 0.000 0.457 102 I N 4.185 124.861 120.570 0.176 0.000 2.322 102 I HA 0.212 4.383 4.170 0.001 0.000 0.292 102 I C 1.576 177.695 176.117 0.002 0.000 1.060 102 I CA -0.225 61.119 61.300 0.073 0.000 1.309 102 I CB 1.390 39.404 38.000 0.022 0.000 1.415 102 I HN 0.675 nan 8.210 nan 0.000 0.492 103 G N 5.969 114.770 108.800 0.003 0.000 2.683 103 G HA2 -0.090 3.870 3.960 0.001 0.000 0.213 103 G HA3 -0.090 3.870 3.960 0.001 0.000 0.213 103 G C -0.045 174.835 174.900 -0.033 0.000 1.142 103 G CA 0.407 45.442 45.100 -0.108 0.000 0.793 103 G HN 0.530 nan 8.290 nan 0.000 0.534 104 Y N -0.180 120.073 120.300 -0.079 0.000 2.480 104 Y HA 0.537 5.087 4.550 0.001 0.000 0.329 104 Y C -1.693 174.250 175.900 0.072 0.000 1.127 104 Y CA -1.484 56.602 58.100 -0.022 0.000 1.037 104 Y CB 1.256 39.702 38.460 -0.023 0.000 1.320 104 Y HN 0.119 nan 8.280 nan 0.000 0.446 105 H N 5.531 124.097 119.070 -0.839 0.000 2.806 105 H HA 0.421 4.978 4.556 0.000 0.000 0.367 105 H C -2.348 172.568 175.328 -0.688 0.000 1.136 105 H CA -0.583 55.116 56.048 -0.581 0.000 1.178 105 H CB 2.155 31.748 29.762 -0.281 0.000 1.718 105 H HN 0.796 nan 8.280 nan 0.000 0.540 106 Y N 3.368 122.993 120.300 -1.125 0.000 2.470 106 Y HA 0.252 4.802 4.550 0.001 0.000 0.341 106 Y C -1.430 174.045 175.900 -0.708 0.000 1.021 106 Y CA -0.554 57.096 58.100 -0.749 0.000 1.025 106 Y CB 2.010 40.313 38.460 -0.261 0.000 1.266 106 Y HN 0.700 nan 8.280 nan 0.000 0.448 107 Q N 5.931 125.109 119.800 -1.037 0.000 2.321 107 Q HA 0.361 4.701 4.340 0.001 0.000 0.270 107 Q C -1.261 174.310 176.000 -0.715 0.000 1.032 107 Q CA -0.897 54.541 55.803 -0.609 0.000 0.784 107 Q CB 1.645 30.196 28.738 -0.312 0.000 1.264 107 Q HN 0.771 nan 8.270 nan 0.000 0.448 108 K N 0.000 120.180 120.400 -0.367 0.000 2.780 108 K HA 0.000 4.320 4.320 0.001 0.000 0.191 108 K CA 0.000 56.173 56.287 -0.191 0.000 0.838 108 K CB 0.000 32.533 32.500 0.055 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543