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 1efi_1_E DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.184 nan 4.420 nan 0.000 0.267 2 P C -0.278 177.028 177.300 0.010 0.000 1.200 2 P CA 0.187 63.296 63.100 0.015 0.000 0.772 2 P CB 0.647 32.364 31.700 0.028 0.000 0.855 3 Q N 0.090 119.892 119.800 0.004 0.000 2.376 3 Q HA 0.077 4.503 4.340 0.142 0.000 0.206 3 Q C 1.049 177.047 176.000 -0.003 0.000 0.921 3 Q CA 0.985 56.788 55.803 0.001 0.000 0.911 3 Q CB -0.048 28.689 28.738 -0.002 0.000 1.032 3 Q HN 0.735 nan 8.270 nan 0.000 0.510 4 T N -3.631 110.920 114.554 -0.004 0.000 2.864 4 T HA 0.466 4.902 4.350 0.142 0.000 0.299 4 T C 0.827 175.520 174.700 -0.013 0.000 1.166 4 T CA -0.800 61.294 62.100 -0.010 0.000 1.007 4 T CB 1.078 69.938 68.868 -0.014 0.000 1.219 4 T HN -0.026 nan 8.240 nan 0.000 0.506 5 I N 0.617 121.173 120.570 -0.024 0.000 2.286 5 I HA -0.147 4.108 4.170 0.142 0.000 0.248 5 I C 2.147 178.242 176.117 -0.037 0.000 1.115 5 I CA 1.669 62.947 61.300 -0.038 0.000 1.392 5 I CB -0.221 37.747 38.000 -0.054 0.000 1.065 5 I HN 0.861 nan 8.210 nan 0.000 0.418 6 T N 0.172 114.707 114.554 -0.032 0.000 2.821 6 T HA -0.219 4.216 4.350 0.142 0.000 0.267 6 T C 1.749 176.442 174.700 -0.012 0.000 1.046 6 T CA 1.576 63.658 62.100 -0.029 0.000 1.139 6 T CB -0.198 68.652 68.868 -0.031 0.000 0.871 6 T HN 0.480 nan 8.240 nan 0.000 0.454 7 E N 0.619 120.816 120.200 -0.005 0.000 2.072 7 E HA -0.084 4.351 4.350 0.142 0.000 0.191 7 E C 2.232 178.848 176.600 0.026 0.000 0.985 7 E CA 0.718 57.121 56.400 0.005 0.000 0.801 7 E CB -0.166 29.536 29.700 0.003 0.000 0.750 7 E HN 0.420 nan 8.360 nan 0.000 0.452 8 L N 0.433 121.677 121.223 0.035 0.000 2.017 8 L HA -0.198 4.227 4.340 0.142 0.000 0.208 8 L C 2.688 179.652 176.870 0.156 0.000 1.073 8 L CA 1.552 56.446 54.840 0.090 0.000 0.745 8 L CB -0.412 41.682 42.059 0.058 0.000 0.894 8 L HN 0.331 nan 8.230 nan 0.000 0.432 9 c N -0.355 118.276 118.600 0.051 0.000 2.413 9 c HA -0.162 4.493 4.570 0.142 0.000 0.276 9 c C 2.983 177.140 174.090 0.112 0.000 1.248 9 c CA 1.507 57.847 56.329 0.020 0.000 1.742 9 c CB -0.897 41.571 42.510 -0.070 0.000 2.017 9 c HN 0.690 nan 8.230 nan 0.000 0.481 10 S N 0.311 116.051 115.700 0.068 0.000 2.507 10 S HA -0.114 4.441 4.470 0.142 0.000 0.235 10 S C 1.369 175.996 174.600 0.045 0.000 0.988 10 S CA 0.888 59.117 58.200 0.049 0.000 0.944 10 S CB -0.456 62.753 63.200 0.016 0.000 0.762 10 S HN 0.738 nan 8.310 nan 0.000 0.526 11 E N -0.216 120.018 120.200 0.057 0.000 2.482 11 E HA 0.012 4.447 4.350 0.142 0.000 0.196 11 E C -0.555 175.862 176.600 -0.305 0.000 1.047 11 E CA 0.496 56.812 56.400 -0.141 0.000 0.869 11 E CB 0.118 29.671 29.700 -0.245 0.000 0.836 11 E HN 0.551 nan 8.360 nan 0.000 0.520 12 Y N -0.074 120.235 120.300 0.015 0.000 2.567 12 Y HA 0.350 4.990 4.550 0.150 0.000 0.333 12 Y C 0.454 176.395 175.900 0.068 0.000 1.106 12 Y CA -1.220 56.917 58.100 0.060 0.000 1.157 12 Y CB 0.906 39.410 38.460 0.073 0.000 1.277 12 Y HN -0.240 nan 8.280 nan 0.000 0.490 13 R N 0.861 121.532 120.500 0.285 0.000 2.500 13 R HA 0.279 4.705 4.340 0.142 0.000 0.277 13 R C -0.487 175.972 176.300 0.266 0.000 1.026 13 R CA -0.075 56.148 56.100 0.205 0.000 1.058 13 R CB 0.188 30.585 30.300 0.161 0.000 1.078 13 R HN 0.985 nan 8.270 nan 0.000 0.509 14 N N 0.099 118.917 118.700 0.197 0.000 2.741 14 N HA -0.226 4.599 4.740 0.142 0.000 0.250 14 N C -1.197 174.454 175.510 0.236 0.000 1.115 14 N CA 1.323 54.505 53.050 0.220 0.000 0.724 14 N CB -1.098 37.544 38.487 0.258 0.000 1.090 14 N HN 0.815 nan 8.380 nan 0.000 0.558 15 T N -2.220 112.415 114.554 0.134 0.000 2.924 15 T HA 0.681 5.117 4.350 0.142 0.000 0.291 15 T C -0.596 174.114 174.700 0.017 0.000 1.045 15 T CA -0.884 61.221 62.100 0.008 0.000 1.015 15 T CB 2.831 71.607 68.868 -0.154 0.000 1.103 15 T HN 0.303 nan 8.240 nan 0.000 0.496 16 Q N 0.708 120.509 119.800 0.001 0.000 2.527 16 Q HA 0.515 4.941 4.340 0.142 0.000 0.280 16 Q C -1.746 174.244 176.000 -0.017 0.000 0.977 16 Q CA -1.182 54.614 55.803 -0.011 0.000 0.837 16 Q CB 1.427 30.159 28.738 -0.009 0.000 1.454 16 Q HN 0.578 nan 8.270 nan 0.000 0.387 17 I N 2.143 122.665 120.570 -0.079 0.000 2.365 17 I HA 0.303 4.559 4.170 0.142 0.000 0.291 17 I C -0.913 175.113 176.117 -0.152 0.000 1.004 17 I CA -0.517 60.737 61.300 -0.076 0.000 1.311 17 I CB 0.465 38.414 38.000 -0.085 0.000 1.401 17 I HN 0.657 nan 8.210 nan 0.000 0.491 18 Y N 3.528 123.773 120.300 -0.092 0.000 2.328 18 Y HA 0.227 4.861 4.550 0.140 0.000 0.337 18 Y C 0.646 176.476 175.900 -0.117 0.000 0.966 18 Y CA -0.444 57.617 58.100 -0.065 0.000 1.136 18 Y CB 1.701 40.139 38.460 -0.036 0.000 1.170 18 Y HN 0.407 nan 8.280 nan 0.000 0.470 19 T N 5.993 120.541 114.554 -0.009 0.000 2.723 19 T HA 0.171 4.606 4.350 0.142 0.000 0.297 19 T C 0.957 175.622 174.700 -0.057 0.000 0.925 19 T CA 0.095 62.168 62.100 -0.046 0.000 1.030 19 T CB 0.247 69.085 68.868 -0.050 0.000 0.905 19 T HN 0.499 nan 8.240 nan 0.000 0.502 20 I N 2.909 123.395 120.570 -0.140 0.000 2.512 20 I HA 0.106 4.362 4.170 0.142 0.000 0.247 20 I C 1.376 177.381 176.117 -0.186 0.000 1.094 20 I CA 0.293 61.429 61.300 -0.274 0.000 1.427 20 I CB -0.239 37.395 38.000 -0.609 0.000 1.149 20 I HN 0.623 nan 8.210 nan 0.000 0.438 21 N N 2.070 120.694 118.700 -0.127 0.000 2.699 21 N HA -0.235 4.590 4.740 0.142 0.000 0.256 21 N C -0.909 174.576 175.510 -0.042 0.000 0.993 21 N CA 0.945 53.956 53.050 -0.064 0.000 0.759 21 N CB -0.921 37.540 38.487 -0.043 0.000 0.906 21 N HN 0.502 nan 8.380 nan 0.000 0.541 22 D N -1.055 119.323 120.400 -0.038 0.000 2.683 22 D HA 0.270 4.996 4.640 0.142 0.000 0.246 22 D C -0.886 175.513 176.300 0.165 0.000 1.238 22 D CA -0.547 53.485 54.000 0.052 0.000 0.759 22 D CB 0.784 41.626 40.800 0.069 0.000 1.349 22 D HN 0.379 nan 8.370 nan 0.000 0.426 23 K N 1.023 121.539 120.400 0.193 0.000 2.107 23 K HA 0.530 4.935 4.320 0.142 0.000 0.251 23 K C 0.178 177.000 176.600 0.370 0.000 1.012 23 K CA -0.654 55.762 56.287 0.216 0.000 0.920 23 K CB 0.859 33.411 32.500 0.086 0.000 1.033 23 K HN 0.363 nan 8.250 nan 0.000 0.478 24 I N 2.466 123.194 120.570 0.263 0.000 2.556 24 I HA -0.103 4.153 4.170 0.142 0.000 0.284 24 I C 1.186 177.362 176.117 0.098 0.000 1.114 24 I CA -0.314 61.013 61.300 0.045 0.000 1.418 24 I CB 0.777 38.843 38.000 0.110 0.000 1.394 24 I HN 0.664 nan 8.210 nan 0.000 0.552 25 L N 6.134 127.343 121.223 -0.024 0.000 2.084 25 L HA 0.067 4.492 4.340 0.142 0.000 0.202 25 L C 0.952 177.915 176.870 0.156 0.000 1.074 25 L CA 1.389 56.277 54.840 0.080 0.000 0.757 25 L CB -0.078 42.010 42.059 0.047 0.000 0.918 25 L HN 0.752 nan 8.230 nan 0.000 0.444 26 S N -2.139 113.574 115.700 0.020 0.000 2.569 26 S HA 0.491 5.047 4.470 0.142 0.000 0.280 26 S C -1.228 173.262 174.600 -0.184 0.000 1.111 26 S CA -0.596 57.580 58.200 -0.040 0.000 0.887 26 S CB 1.493 64.653 63.200 -0.065 0.000 1.095 26 S HN 0.200 nan 8.310 nan 0.000 0.476 27 Y N 0.961 120.932 120.300 -0.549 0.000 2.361 27 Y HA 0.642 5.265 4.550 0.121 0.000 0.337 27 Y C -1.063 174.636 175.900 -0.336 0.000 0.965 27 Y CA -0.185 57.601 58.100 -0.525 0.000 1.091 27 Y CB 2.124 40.022 38.460 -0.936 0.000 1.182 27 Y HN 0.853 nan 8.280 nan 0.000 0.450 28 T N 6.530 120.621 114.554 -0.771 0.000 2.841 28 T HA 0.301 4.736 4.350 0.142 0.000 0.285 28 T C -1.506 172.774 174.700 -0.700 0.000 0.991 28 T CA -0.768 60.987 62.100 -0.574 0.000 0.966 28 T CB 1.313 69.996 68.868 -0.308 0.000 0.962 28 T HN 0.690 nan 8.240 nan 0.000 0.438 29 E N 1.981 121.877 120.200 -0.506 0.000 2.234 29 E HA 0.561 4.996 4.350 0.142 0.000 0.266 29 E C -1.329 175.178 176.600 -0.155 0.000 0.877 29 E CA -0.571 55.632 56.400 -0.329 0.000 0.758 29 E CB 1.529 31.101 29.700 -0.213 0.000 1.170 29 E HN 0.513 nan 8.360 nan 0.000 0.415 30 S N 4.116 119.748 115.700 -0.114 0.000 2.500 30 S HA 0.385 4.941 4.470 0.142 0.000 0.301 30 S C 0.211 174.784 174.600 -0.043 0.000 1.092 30 S CA -0.657 57.501 58.200 -0.071 0.000 1.030 30 S CB 0.861 64.019 63.200 -0.070 0.000 1.031 30 S HN 0.666 nan 8.310 nan 0.000 0.483 31 M N 3.568 123.150 119.600 -0.030 0.000 2.405 31 M HA 0.586 5.151 4.480 0.142 0.000 0.292 31 M C 0.414 176.704 176.300 -0.017 0.000 1.111 31 M CA -0.565 54.724 55.300 -0.018 0.000 0.979 31 M CB 0.273 32.867 32.600 -0.010 0.000 1.426 31 M HN 0.470 nan 8.290 nan 0.000 0.509 32 A N 1.709 124.516 122.820 -0.022 0.000 2.462 32 A HA 0.583 4.989 4.320 0.142 0.000 0.243 32 A C 0.847 178.422 177.584 -0.016 0.000 1.076 32 A CA 0.077 52.103 52.037 -0.019 0.000 0.773 32 A CB -0.242 18.745 19.000 -0.022 0.000 1.010 32 A HN 0.605 nan 8.150 nan 0.000 0.493 33 G N 1.025 109.817 108.800 -0.013 0.000 2.305 33 G HA2 0.373 4.418 3.960 0.142 0.000 0.243 33 G HA3 0.373 4.418 3.960 0.142 0.000 0.243 33 G C 0.552 175.445 174.900 -0.011 0.000 1.288 33 G CA 0.218 45.312 45.100 -0.010 0.000 0.901 33 G HN 0.940 nan 8.290 nan 0.000 0.516 34 K N 0.234 120.629 120.400 -0.009 0.000 3.547 34 K HA -0.166 4.240 4.320 0.142 0.000 0.309 34 K C 1.000 177.594 176.600 -0.011 0.000 1.324 34 K CA 1.355 57.637 56.287 -0.009 0.000 0.988 34 K CB -0.850 31.644 32.500 -0.010 0.000 1.261 34 K HN 0.528 nan 8.250 nan 0.000 0.444 35 R N 1.264 121.755 120.500 -0.015 0.000 2.698 35 R HA 0.152 4.577 4.340 0.142 0.000 0.422 35 R C -0.979 175.307 176.300 -0.025 0.000 1.073 35 R CA -0.177 55.911 56.100 -0.021 0.000 1.054 35 R CB 0.432 30.716 30.300 -0.027 0.000 1.373 35 R HN 0.109 nan 8.270 nan 0.000 0.593 36 E N 1.758 121.947 120.200 -0.017 0.000 1.791 36 E HA 0.175 4.610 4.350 0.142 0.000 0.263 36 E C 0.372 176.960 176.600 -0.021 0.000 1.213 36 E CA 0.189 56.578 56.400 -0.019 0.000 0.991 36 E CB 0.108 29.801 29.700 -0.011 0.000 1.068 36 E HN 0.320 nan 8.360 nan 0.000 0.417 37 M N -1.281 118.296 119.600 -0.038 0.000 2.843 37 M HA 0.682 5.248 4.480 0.142 0.000 0.273 37 M C -1.318 174.931 176.300 -0.086 0.000 1.286 37 M CA -1.232 54.042 55.300 -0.042 0.000 0.807 37 M CB 1.536 34.116 32.600 -0.033 0.000 1.684 37 M HN -0.055 nan 8.290 nan 0.000 0.458 38 V N 1.501 121.362 119.914 -0.088 0.000 2.656 38 V HA 0.660 4.866 4.120 0.142 0.000 0.307 38 V C -0.952 175.056 176.094 -0.143 0.000 1.051 38 V CA -0.512 61.683 62.300 -0.175 0.000 0.893 38 V CB 2.219 33.973 31.823 -0.115 0.000 0.999 38 V HN 0.725 nan 8.190 nan 0.000 0.426 39 I N 5.706 126.138 120.570 -0.229 0.000 2.498 39 I HA 0.600 4.855 4.170 0.142 0.000 0.290 39 I C -0.552 175.455 176.117 -0.182 0.000 1.032 39 I CA -0.544 60.666 61.300 -0.150 0.000 1.073 39 I CB 1.914 39.826 38.000 -0.146 0.000 1.251 39 I HN 0.590 nan 8.210 nan 0.000 0.426 40 I N 2.353 122.869 120.570 -0.089 0.000 2.846 40 I HA 0.879 5.134 4.170 0.142 0.000 0.307 40 I C -0.438 175.572 176.117 -0.179 0.000 1.053 40 I CA -0.392 60.824 61.300 -0.140 0.000 1.050 40 I CB 2.464 40.402 38.000 -0.104 0.000 1.239 40 I HN 0.603 nan 8.210 nan 0.000 0.439 41 T N 0.083 114.441 114.554 -0.327 0.000 2.864 41 T HA 0.727 5.162 4.350 0.142 0.000 0.299 41 T C -1.079 173.342 174.700 -0.466 0.000 1.166 41 T CA -0.565 61.378 62.100 -0.262 0.000 1.007 41 T CB 1.814 70.606 68.868 -0.126 0.000 1.219 41 T HN 0.503 nan 8.240 nan 0.000 0.506 42 F N 0.145 120.144 119.950 0.082 0.000 2.611 42 F HA 0.568 5.101 4.527 0.010 0.000 0.324 42 F C 1.573 177.411 175.800 0.063 0.000 1.061 42 F CA -1.360 56.699 58.000 0.098 0.000 0.954 42 F CB 2.063 41.144 39.000 0.134 0.000 1.301 42 F HN 0.590 nan 8.300 nan 0.000 0.482 43 K N -0.080 120.478 120.400 0.264 0.000 2.286 43 K HA -0.151 4.255 4.320 0.142 0.000 0.203 43 K C 1.784 178.463 176.600 0.132 0.000 1.045 43 K CA 1.664 58.043 56.287 0.154 0.000 0.935 43 K CB -0.253 32.324 32.500 0.129 0.000 0.737 43 K HN 0.651 nan 8.250 nan 0.000 0.460 44 S N -0.438 115.363 115.700 0.169 0.000 2.515 44 S HA 0.002 4.558 4.470 0.142 0.000 0.231 44 S C 1.489 176.148 174.600 0.097 0.000 0.987 44 S CA 0.676 58.950 58.200 0.122 0.000 0.936 44 S CB -0.039 63.241 63.200 0.132 0.000 0.766 44 S HN 0.462 nan 8.310 nan 0.000 0.528 45 G N 0.538 109.398 108.800 0.099 0.000 2.141 45 G HA2 -0.208 3.838 3.960 0.142 0.000 0.231 45 G HA3 -0.208 3.838 3.960 0.142 0.000 0.231 45 G C -0.353 174.546 174.900 -0.002 0.000 0.984 45 G CA 0.028 45.153 45.100 0.042 0.000 0.660 45 G HN 0.625 nan 8.290 nan 0.000 0.525 46 E N 0.500 120.717 120.200 0.028 0.000 2.266 46 E HA 0.597 5.032 4.350 0.142 0.000 0.277 46 E C -0.289 176.146 176.600 -0.276 0.000 1.018 46 E CA -0.159 56.141 56.400 -0.166 0.000 0.840 46 E CB 1.308 30.950 29.700 -0.097 0.000 1.082 46 E HN 0.114 nan 8.360 nan 0.000 0.395 47 T N 2.366 116.552 114.554 -0.613 0.000 2.861 47 T HA 0.581 5.016 4.350 0.142 0.000 0.287 47 T C -1.106 173.121 174.700 -0.789 0.000 1.003 47 T CA -0.601 61.213 62.100 -0.476 0.000 0.977 47 T CB 0.473 69.181 68.868 -0.266 0.000 0.996 47 T HN 0.235 nan 8.240 nan 0.000 0.448 48 F N 1.238 121.174 119.950 -0.024 0.000 2.629 48 F HA 0.622 5.254 4.527 0.174 0.000 0.316 48 F C -0.048 175.742 175.800 -0.018 0.000 1.081 48 F CA -1.053 56.939 58.000 -0.013 0.000 0.954 48 F CB 2.091 41.109 39.000 0.030 0.000 1.337 48 F HN 0.524 nan 8.300 nan 0.000 0.474 49 Q N -0.143 119.785 119.800 0.214 0.000 2.495 49 Q HA 0.833 5.259 4.340 0.142 0.000 0.287 49 Q C -2.220 173.857 176.000 0.127 0.000 1.078 49 Q CA -1.115 54.753 55.803 0.109 0.000 0.793 49 Q CB 2.612 31.388 28.738 0.063 0.000 1.459 49 Q HN 0.430 nan 8.270 nan 0.000 0.422 50 V N 2.041 122.003 119.914 0.081 0.000 2.347 50 V HA 0.220 4.425 4.120 0.142 0.000 0.280 50 V C -0.195 175.942 176.094 0.072 0.000 1.021 50 V CA -0.512 61.842 62.300 0.089 0.000 0.847 50 V CB 1.093 32.949 31.823 0.056 0.000 0.990 50 V HN 0.770 nan 8.190 nan 0.000 0.444 51 E N 2.561 122.826 120.200 0.108 0.000 2.438 51 E HA 0.138 4.573 4.350 0.142 0.000 0.261 51 E C -0.331 176.318 176.600 0.083 0.000 1.103 51 E CA -0.280 56.180 56.400 0.100 0.000 0.959 51 E CB 0.926 30.712 29.700 0.143 0.000 0.958 51 E HN 0.453 nan 8.360 nan 0.000 0.447 52 V N 3.911 123.865 119.914 0.067 0.000 2.655 52 V HA 0.039 4.244 4.120 0.142 0.000 0.300 52 V C -2.012 174.148 176.094 0.110 0.000 1.044 52 V CA -1.226 61.103 62.300 0.049 0.000 1.095 52 V CB 0.453 32.292 31.823 0.027 0.000 0.952 52 V HN 0.602 nan 8.190 nan 0.000 0.485 53 P HA 0.325 nan 4.420 nan 0.000 0.265 53 P C 0.178 177.591 177.300 0.189 0.000 1.193 53 P CA 0.601 63.767 63.100 0.110 0.000 0.765 53 P CB 0.606 32.305 31.700 -0.001 0.000 0.823 54 G N 0.314 109.320 108.800 0.343 0.000 2.749 54 G HA2 0.345 4.390 3.960 0.142 0.000 0.300 54 G HA3 0.345 4.390 3.960 0.142 0.000 0.300 54 G C 0.804 175.716 174.900 0.020 0.000 1.352 54 G CA -0.111 45.042 45.100 0.088 0.000 0.789 54 G HN 0.323 nan 8.290 nan 0.000 0.509 55 S N -0.330 115.346 115.700 -0.041 0.000 2.419 55 S HA -0.212 4.344 4.470 0.142 0.000 0.235 55 S C 1.931 176.469 174.600 -0.103 0.000 1.019 55 S CA 2.049 60.219 58.200 -0.051 0.000 0.982 55 S CB -0.252 62.918 63.200 -0.050 0.000 0.789 55 S HN 0.747 nan 8.310 nan 0.000 0.490 56 Q N 1.398 121.064 119.800 -0.224 0.000 2.436 56 Q HA -0.009 4.417 4.340 0.142 0.000 0.209 56 Q C -0.305 175.500 176.000 -0.325 0.000 0.965 56 Q CA 0.814 56.428 55.803 -0.314 0.000 0.910 56 Q CB -0.776 27.693 28.738 -0.448 0.000 0.980 56 Q HN 0.776 nan 8.270 nan 0.000 0.491 57 H N 1.189 120.216 119.070 -0.071 0.000 2.487 57 H HA 0.472 5.113 4.556 0.142 0.000 0.333 57 H C 0.279 175.598 175.328 -0.015 0.000 1.114 57 H CA -0.724 55.296 56.048 -0.046 0.000 1.310 57 H CB 1.269 31.008 29.762 -0.037 0.000 1.462 57 H HN 0.257 nan 8.280 nan 0.000 0.516 58 I N -1.177 119.476 120.570 0.138 0.000 2.783 58 I HA 0.236 4.491 4.170 0.142 0.000 0.312 58 I C 0.647 176.811 176.117 0.078 0.000 0.988 58 I CA -0.791 60.560 61.300 0.086 0.000 1.182 58 I CB 1.291 39.337 38.000 0.077 0.000 1.368 58 I HN 0.497 nan 8.210 nan 0.000 0.511 59 D N 1.729 122.161 120.400 0.053 0.000 2.158 59 D HA -0.185 4.540 4.640 0.142 0.000 0.197 59 D C 2.226 178.548 176.300 0.037 0.000 0.995 59 D CA 2.202 56.225 54.000 0.040 0.000 0.846 59 D CB 0.083 40.902 40.800 0.030 0.000 0.941 59 D HN 0.796 nan 8.370 nan 0.000 0.456 60 S N -0.242 115.485 115.700 0.046 0.000 2.507 60 S HA -0.121 4.434 4.470 0.142 0.000 0.235 60 S C 1.675 176.300 174.600 0.043 0.000 0.988 60 S CA 0.613 58.839 58.200 0.044 0.000 0.944 60 S CB -0.140 63.092 63.200 0.053 0.000 0.762 60 S HN 0.306 nan 8.310 nan 0.000 0.526 61 Q N 0.472 120.301 119.800 0.047 0.000 2.408 61 Q HA 0.195 4.620 4.340 0.142 0.000 0.205 61 Q C 1.841 177.823 176.000 -0.030 0.000 0.919 61 Q CA 0.219 56.039 55.803 0.028 0.000 0.932 61 Q CB 0.027 28.801 28.738 0.060 0.000 1.058 61 Q HN 0.584 nan 8.270 nan 0.000 0.517 62 K N 1.025 121.412 120.400 -0.021 0.000 2.032 62 K HA -0.163 4.242 4.320 0.142 0.000 0.209 62 K C 1.813 178.392 176.600 -0.035 0.000 1.048 62 K CA 1.256 57.518 56.287 -0.041 0.000 0.927 62 K CB 0.039 32.529 32.500 -0.017 0.000 0.712 62 K HN 0.053 nan 8.250 nan 0.000 0.441 63 K N 0.170 120.562 120.400 -0.013 0.000 2.217 63 K HA -0.031 4.374 4.320 0.142 0.000 0.202 63 K C 2.126 178.721 176.600 -0.008 0.000 1.051 63 K CA 0.879 57.162 56.287 -0.008 0.000 0.952 63 K CB 0.003 32.504 32.500 0.002 0.000 0.736 63 K HN 0.124 nan 8.250 nan 0.000 0.453 64 A N 1.439 124.255 122.820 -0.007 0.000 1.930 64 A HA -0.121 4.285 4.320 0.142 0.000 0.217 64 A C 2.053 179.630 177.584 -0.012 0.000 1.175 64 A CA 1.132 53.169 52.037 -0.000 0.000 0.627 64 A CB -0.475 18.534 19.000 0.015 0.000 0.815 64 A HN 0.151 nan 8.150 nan 0.000 0.443 65 I N -0.308 120.233 120.570 -0.048 0.000 2.226 65 I HA -0.201 4.054 4.170 0.142 0.000 0.245 65 I C 2.347 178.446 176.117 -0.030 0.000 1.100 65 I CA 1.190 62.449 61.300 -0.068 0.000 1.374 65 I CB -0.312 37.587 38.000 -0.169 0.000 1.057 65 I HN 0.263 nan 8.210 nan 0.000 0.413 66 E N 0.569 120.753 120.200 -0.025 0.000 2.106 66 E HA -0.224 4.211 4.350 0.142 0.000 0.192 66 E C 2.128 178.733 176.600 0.008 0.000 0.984 66 E CA 0.900 57.296 56.400 -0.006 0.000 0.806 66 E CB -0.391 29.305 29.700 -0.006 0.000 0.750 66 E HN 0.450 nan 8.360 nan 0.000 0.458 67 R N 0.265 120.769 120.500 0.006 0.000 2.075 67 R HA -0.113 4.313 4.340 0.142 0.000 0.232 67 R C 2.325 178.637 176.300 0.021 0.000 1.126 67 R CA 1.533 57.641 56.100 0.013 0.000 0.963 67 R CB -0.192 30.114 30.300 0.010 0.000 0.858 67 R HN 0.062 nan 8.270 nan 0.000 0.435 68 M N 1.323 120.936 119.600 0.021 0.000 2.108 68 M HA -0.146 4.419 4.480 0.142 0.000 0.261 68 M C 1.635 177.966 176.300 0.052 0.000 1.066 68 M CA 1.855 57.175 55.300 0.032 0.000 1.107 68 M CB -0.014 32.605 32.600 0.032 0.000 1.356 68 M HN 0.021 nan 8.290 nan 0.000 0.406 69 K N -0.284 120.147 120.400 0.052 0.000 2.097 69 K HA -0.141 4.264 4.320 0.142 0.000 0.205 69 K C 1.573 178.229 176.600 0.094 0.000 1.050 69 K CA 1.418 57.755 56.287 0.084 0.000 0.938 69 K CB -0.320 32.219 32.500 0.066 0.000 0.718 69 K HN 0.390 nan 8.250 nan 0.000 0.442 70 D N 0.190 120.623 120.400 0.056 0.000 2.117 70 D HA -0.109 4.617 4.640 0.142 0.000 0.198 70 D C 1.858 178.178 176.300 0.034 0.000 0.982 70 D CA 1.289 55.312 54.000 0.039 0.000 0.828 70 D CB -0.406 40.408 40.800 0.023 0.000 0.967 70 D HN 0.095 nan 8.370 nan 0.000 0.464 71 T N 1.316 115.894 114.554 0.039 0.000 2.708 71 T HA -0.072 4.364 4.350 0.142 0.000 0.266 71 T C 2.214 176.947 174.700 0.054 0.000 1.037 71 T CA 0.612 62.734 62.100 0.037 0.000 1.146 71 T CB -0.315 68.573 68.868 0.033 0.000 0.865 71 T HN 0.119 nan 8.240 nan 0.000 0.435 72 L N 0.501 121.778 121.223 0.090 0.000 2.079 72 L HA -0.112 4.313 4.340 0.142 0.000 0.210 72 L C 2.850 179.777 176.870 0.094 0.000 1.081 72 L CA 1.427 56.349 54.840 0.136 0.000 0.752 72 L CB -0.571 41.605 42.059 0.195 0.000 0.896 72 L HN 0.191 nan 8.230 nan 0.000 0.433 73 R N 0.509 121.013 120.500 0.007 0.000 2.070 73 R HA -0.207 4.218 4.340 0.142 0.000 0.232 73 R C 2.345 178.557 176.300 -0.145 0.000 1.138 73 R CA 1.799 57.715 56.100 -0.308 0.000 0.936 73 R CB -0.313 29.821 30.300 -0.276 0.000 0.839 73 R HN 0.175 nan 8.270 nan 0.000 0.429 74 I N 1.014 121.548 120.570 -0.059 0.000 2.361 74 I HA -0.189 4.066 4.170 0.142 0.000 0.251 74 I C 1.640 177.746 176.117 -0.018 0.000 1.133 74 I CA 1.735 63.013 61.300 -0.036 0.000 1.413 74 I CB -0.288 37.700 38.000 -0.021 0.000 1.073 74 I HN 0.203 nan 8.210 nan 0.000 0.424 75 T N -0.487 114.075 114.554 0.013 0.000 2.821 75 T HA -0.220 4.215 4.350 0.142 0.000 0.267 75 T C 1.710 176.426 174.700 0.026 0.000 1.046 75 T CA 1.851 63.970 62.100 0.031 0.000 1.139 75 T CB -0.525 68.385 68.868 0.071 0.000 0.871 75 T HN 0.511 nan 8.240 nan 0.000 0.454 76 Y N 1.842 122.101 120.300 -0.069 0.000 2.163 76 Y HA -0.017 4.600 4.550 0.113 0.000 0.288 76 Y C 1.938 177.786 175.900 -0.087 0.000 1.136 76 Y CA 1.145 59.198 58.100 -0.079 0.000 1.147 76 Y CB -0.515 37.858 38.460 -0.146 0.000 0.987 76 Y HN 0.096 nan 8.280 nan 0.000 0.509 77 L N -0.143 120.989 121.223 -0.152 0.000 2.191 77 L HA -0.161 4.264 4.340 0.142 0.000 0.212 77 L C 2.159 178.915 176.870 -0.189 0.000 1.103 77 L CA 1.799 56.524 54.840 -0.191 0.000 0.769 77 L CB -0.870 41.155 42.059 -0.057 0.000 0.908 77 L HN 0.416 nan 8.230 nan 0.000 0.438 78 T N -4.656 109.815 114.554 -0.138 0.000 3.086 78 T HA 0.096 4.532 4.350 0.142 0.000 0.250 78 T C 0.642 175.278 174.700 -0.107 0.000 1.074 78 T CA -0.229 61.811 62.100 -0.100 0.000 0.988 78 T CB -0.002 68.832 68.868 -0.056 0.000 0.988 78 T HN 0.346 nan 8.240 nan 0.000 0.530 79 E N 0.816 120.918 120.200 -0.163 0.000 2.586 79 E HA -0.148 4.287 4.350 0.142 0.000 0.259 79 E C -0.727 175.844 176.600 -0.050 0.000 1.107 79 E CA 0.435 56.757 56.400 -0.130 0.000 0.754 79 E CB -2.154 27.474 29.700 -0.119 0.000 1.335 79 E HN 0.526 nan 8.360 nan 0.000 0.411 80 T N 1.024 115.561 114.554 -0.029 0.000 2.901 80 T HA 0.109 4.545 4.350 0.142 0.000 0.301 80 T C 0.408 175.129 174.700 0.037 0.000 1.012 80 T CA -0.109 61.993 62.100 0.003 0.000 1.135 80 T CB 0.974 69.845 68.868 0.006 0.000 0.936 80 T HN 0.117 nan 8.240 nan 0.000 0.539 81 K N 3.823 124.242 120.400 0.032 0.000 2.339 81 K HA 0.276 4.682 4.320 0.142 0.000 0.286 81 K C -0.307 176.319 176.600 0.042 0.000 1.050 81 K CA -0.303 56.010 56.287 0.045 0.000 0.956 81 K CB 0.275 32.788 32.500 0.022 0.000 0.990 81 K HN 0.530 nan 8.250 nan 0.000 0.475 82 I N 3.875 124.482 120.570 0.062 0.000 2.396 82 I HA -0.008 4.247 4.170 0.142 0.000 0.292 82 I C 1.004 177.100 176.117 -0.035 0.000 0.999 82 I CA -0.289 61.028 61.300 0.028 0.000 1.310 82 I CB 1.415 39.460 38.000 0.074 0.000 1.404 82 I HN 0.828 nan 8.210 nan 0.000 0.496 83 D N 5.300 125.676 120.400 -0.041 0.000 2.278 83 D HA 0.096 4.821 4.640 0.142 0.000 0.228 83 D C 0.213 176.464 176.300 -0.082 0.000 1.020 83 D CA 1.362 55.330 54.000 -0.053 0.000 0.922 83 D CB 0.539 41.316 40.800 -0.038 0.000 1.051 83 D HN 0.397 nan 8.370 nan 0.000 0.452 84 K N -0.399 119.953 120.400 -0.079 0.000 2.395 84 K HA 0.604 5.010 4.320 0.142 0.000 0.247 84 K C -0.917 175.611 176.600 -0.120 0.000 0.973 84 K CA -0.764 55.466 56.287 -0.095 0.000 0.828 84 K CB 2.709 35.165 32.500 -0.074 0.000 1.272 84 K HN 0.038 nan 8.250 nan 0.000 0.439 85 L N 1.210 122.343 121.223 -0.150 0.000 2.385 85 L HA 0.417 4.842 4.340 0.142 0.000 0.273 85 L C -0.922 175.852 176.870 -0.161 0.000 0.990 85 L CA -1.025 53.686 54.840 -0.214 0.000 0.821 85 L CB 2.006 43.800 42.059 -0.442 0.000 1.279 85 L HN 0.715 nan 8.230 nan 0.000 0.412 86 c N 5.437 123.924 118.600 -0.189 0.000 2.255 86 c HA 0.760 5.415 4.570 0.142 0.000 0.326 86 c C 0.093 174.016 174.090 -0.277 0.000 1.258 86 c CA -0.437 55.768 56.329 -0.208 0.000 1.676 86 c CB -0.025 42.325 42.510 -0.266 0.000 2.314 86 c HN 0.595 nan 8.230 nan 0.000 0.509 87 V N 4.681 124.494 119.914 -0.168 0.000 2.914 87 V HA 0.700 4.906 4.120 0.142 0.000 0.314 87 V C -0.749 175.319 176.094 -0.045 0.000 1.084 87 V CA -0.885 61.355 62.300 -0.099 0.000 0.963 87 V CB 1.686 33.560 31.823 0.086 0.000 1.025 87 V HN 0.909 nan 8.190 nan 0.000 0.432 88 W N 3.378 124.719 121.300 0.068 0.000 2.322 88 W HA 0.336 5.084 4.660 0.146 0.000 0.307 88 W C 0.529 177.109 176.519 0.102 0.000 1.220 88 W CA -0.042 57.344 57.345 0.069 0.000 1.210 88 W CB 1.416 30.900 29.460 0.039 0.000 1.223 88 W HN 1.022 nan 8.180 nan 0.000 0.511 89 N N 0.982 119.871 118.700 0.314 0.000 2.270 89 N HA -0.137 4.688 4.740 0.142 0.000 0.198 89 N C 0.277 175.892 175.510 0.176 0.000 1.117 89 N CA 0.080 53.272 53.050 0.236 0.000 0.845 89 N CB -0.380 38.235 38.487 0.213 0.000 0.980 89 N HN 0.244 nan 8.380 nan 0.000 0.486 90 N N -0.335 118.470 118.700 0.176 0.000 2.320 90 N HA 0.162 4.988 4.740 0.142 0.000 0.237 90 N C -0.701 174.849 175.510 0.067 0.000 1.129 90 N CA -0.100 53.011 53.050 0.102 0.000 0.854 90 N CB 0.379 38.915 38.487 0.081 0.000 1.083 90 N HN -0.066 nan 8.380 nan 0.000 0.504 91 K N -0.691 119.765 120.400 0.092 0.000 2.508 91 K HA 0.579 4.984 4.320 0.142 0.000 0.260 91 K C -1.315 175.324 176.600 0.064 0.000 0.949 91 K CA -0.372 55.952 56.287 0.061 0.000 0.834 91 K CB 1.996 34.537 32.500 0.068 0.000 1.365 91 K HN -0.026 nan 8.250 nan 0.000 0.437 92 T N 3.385 117.959 114.554 0.032 0.000 2.881 92 T HA 0.484 4.920 4.350 0.142 0.000 0.291 92 T C -2.420 172.279 174.700 -0.002 0.000 0.990 92 T CA -1.266 60.840 62.100 0.011 0.000 0.976 92 T CB 1.400 70.268 68.868 0.000 0.000 0.970 92 T HN 0.422 nan 8.240 nan 0.000 0.438 93 P HA 0.203 nan 4.420 nan 0.000 0.274 93 P C -0.208 177.114 177.300 0.037 0.000 1.256 93 P CA -0.605 62.471 63.100 -0.040 0.000 0.795 93 P CB 0.688 32.332 31.700 -0.094 0.000 1.038 94 N N -0.473 118.256 118.700 0.048 0.000 2.353 94 N HA 0.050 4.875 4.740 0.142 0.000 0.248 94 N C 0.217 175.906 175.510 0.298 0.000 1.240 94 N CA 0.265 53.438 53.050 0.204 0.000 0.862 94 N CB 0.185 38.830 38.487 0.262 0.000 1.086 94 N HN 0.328 nan 8.380 nan 0.000 0.453 95 S N 2.400 118.289 115.700 0.315 0.000 2.457 95 S HA 0.318 4.874 4.470 0.142 0.000 0.289 95 S C -0.040 174.778 174.600 0.364 0.000 1.163 95 S CA -0.851 57.559 58.200 0.349 0.000 1.078 95 S CB 0.271 63.689 63.200 0.363 0.000 0.987 95 S HN 0.320 nan 8.310 nan 0.000 0.482 96 I N 4.933 125.646 120.570 0.238 0.000 2.587 96 I HA 0.135 4.390 4.170 0.142 0.000 0.284 96 I C 1.195 177.354 176.117 0.070 0.000 1.134 96 I CA -0.163 61.182 61.300 0.075 0.000 1.410 96 I CB 0.854 38.875 38.000 0.036 0.000 1.392 96 I HN 0.857 nan 8.210 nan 0.000 0.545 97 A N 5.564 128.214 122.820 -0.282 0.000 1.993 97 A HA 0.692 5.098 4.320 0.142 0.000 0.207 97 A C 0.858 178.257 177.584 -0.310 0.000 1.224 97 A CA 0.758 52.448 52.037 -0.579 0.000 0.749 97 A CB 0.280 18.397 19.000 -1.473 0.000 0.884 97 A HN 0.742 nan 8.150 nan 0.000 0.467 98 A N -1.141 121.523 122.820 -0.260 0.000 2.606 98 A HA 0.713 5.118 4.320 0.142 0.000 0.293 98 A C -1.279 176.227 177.584 -0.129 0.000 1.082 98 A CA -0.272 51.668 52.037 -0.163 0.000 0.685 98 A CB 0.792 19.691 19.000 -0.169 0.000 1.284 98 A HN 0.677 nan 8.150 nan 0.000 0.408 99 I N 0.669 121.189 120.570 -0.082 0.000 2.769 99 I HA 0.706 4.962 4.170 0.142 0.000 0.298 99 I C -0.517 175.572 176.117 -0.046 0.000 1.128 99 I CA -0.328 60.933 61.300 -0.065 0.000 1.031 99 I CB 2.353 40.335 38.000 -0.030 0.000 1.235 99 I HN 0.929 nan 8.210 nan 0.000 0.423 100 S N 6.472 122.145 115.700 -0.045 0.000 2.536 100 S HA 0.805 5.360 4.470 0.142 0.000 0.287 100 S C -0.937 173.650 174.600 -0.022 0.000 1.101 100 S CA -0.861 57.320 58.200 -0.032 0.000 0.950 100 S CB 2.017 65.194 63.200 -0.039 0.000 1.056 100 S HN 0.596 nan 8.310 nan 0.000 0.481 101 M N 2.446 122.038 119.600 -0.013 0.000 2.327 101 M HA 0.531 5.097 4.480 0.142 0.000 0.298 101 M C -0.850 175.445 176.300 -0.008 0.000 1.065 101 M CA -0.360 54.937 55.300 -0.005 0.000 0.916 101 M CB 2.611 35.214 32.600 0.005 0.000 1.630 101 M HN 0.779 nan 8.290 nan 0.000 0.442 102 K N 3.176 123.571 120.400 -0.008 0.000 2.378 102 K HA 0.615 5.021 4.320 0.142 0.000 0.252 102 K C -1.768 174.828 176.600 -0.006 0.000 0.931 102 K CA -0.320 55.962 56.287 -0.009 0.000 0.794 102 K CB 2.028 34.520 32.500 -0.013 0.000 1.181 102 K HN 0.982 nan 8.250 nan 0.000 0.425 103 N N 0.000 118.697 118.700 -0.006 0.000 1.763 103 N HA 0.000 4.825 4.740 0.142 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667