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 2ptt_1_A DATA FIRST_RESID 4 DATA SEQUENCE GSIPDINAYT GSNVTLKIHK DPLGPYRRIT WLHTKNQKIL EYNYNSTKTI DATA SEQUENCE FESEFKGRVY LEENNGALHI SNVRKEDKGT YYMRVLRETE NELKITLEVF DATA SEQUENCE DPV 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 4 G C 0.000 174.905 174.900 0.009 0.000 0.946 4 G CA 0.000 45.104 45.100 0.006 0.000 0.502 5 S N -0.465 115.239 115.700 0.008 0.000 2.560 5 S HA 0.289 4.759 4.470 -0.001 0.000 0.284 5 S C 0.573 175.182 174.600 0.014 0.000 1.327 5 S CA -0.021 58.185 58.200 0.010 0.000 1.055 5 S CB 0.358 63.563 63.200 0.008 0.000 0.868 5 S HN 0.414 nan 8.310 nan 0.000 0.506 6 I N 4.629 125.208 120.570 0.015 0.000 2.352 6 I HA 0.217 4.387 4.170 -0.001 0.000 0.290 6 I C -1.994 174.137 176.117 0.023 0.000 1.036 6 I CA -2.192 59.121 61.300 0.022 0.000 1.336 6 I CB 0.690 38.701 38.000 0.018 0.000 1.407 6 I HN 0.361 nan 8.210 nan 0.000 0.497 7 P HA 0.017 nan 4.420 nan 0.000 0.265 7 P C 0.071 177.385 177.300 0.022 0.000 1.193 7 P CA -0.083 63.040 63.100 0.037 0.000 0.765 7 P CB 0.585 32.325 31.700 0.066 0.000 0.823 8 D N 1.622 122.027 120.400 0.010 0.000 2.117 8 D HA -0.079 4.560 4.640 -0.001 0.000 0.197 8 D C 0.696 176.982 176.300 -0.024 0.000 0.987 8 D CA 1.618 55.613 54.000 -0.008 0.000 0.829 8 D CB 0.123 40.915 40.800 -0.014 0.000 0.961 8 D HN 0.213 nan 8.370 nan 0.000 0.460 9 I N 1.188 121.743 120.570 -0.025 0.000 2.498 9 I HA 0.230 4.400 4.170 -0.001 0.000 0.290 9 I C -0.393 175.710 176.117 -0.024 0.000 1.032 9 I CA -0.681 60.587 61.300 -0.053 0.000 1.073 9 I CB 1.834 39.776 38.000 -0.096 0.000 1.251 9 I HN -0.217 nan 8.210 nan 0.000 0.426 10 N N 4.595 123.258 118.700 -0.061 0.000 2.354 10 N HA 0.758 5.497 4.740 -0.001 0.000 0.287 10 N C -0.945 174.460 175.510 -0.175 0.000 1.016 10 N CA -0.396 52.623 53.050 -0.052 0.000 0.871 10 N CB 2.996 41.387 38.487 -0.161 0.000 1.299 10 N HN 0.720 nan 8.380 nan 0.000 0.482 11 A N 1.911 124.675 122.820 -0.094 0.000 2.475 11 A HA 0.592 4.912 4.320 -0.001 0.000 0.301 11 A C -1.430 176.090 177.584 -0.108 0.000 1.059 11 A CA -0.587 51.365 52.037 -0.143 0.000 0.710 11 A CB 0.940 19.912 19.000 -0.047 0.000 1.288 11 A HN 0.506 nan 8.150 nan 0.000 0.408 12 Y N 1.091 121.414 120.300 0.039 0.000 2.346 12 Y HA 0.293 4.842 4.550 -0.001 0.000 0.330 12 Y C 1.450 177.388 175.900 0.063 0.000 1.178 12 Y CA 0.303 58.443 58.100 0.068 0.000 1.331 12 Y CB 0.568 39.043 38.460 0.025 0.000 1.253 12 Y HN 0.657 nan 8.280 nan 0.000 0.529 13 T N 2.460 117.172 114.554 0.263 0.000 2.933 13 T HA 0.286 4.635 4.350 -0.001 0.000 0.306 13 T C 1.241 176.011 174.700 0.117 0.000 1.045 13 T CA 1.221 63.409 62.100 0.147 0.000 1.143 13 T CB -0.036 68.903 68.868 0.118 0.000 1.003 13 T HN 1.058 nan 8.240 nan 0.000 0.540 14 G N 2.394 111.240 108.800 0.076 0.000 2.225 14 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.254 14 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.254 14 G C 0.461 175.396 174.900 0.059 0.000 0.988 14 G CA 0.278 45.411 45.100 0.055 0.000 0.625 14 G HN 1.232 nan 8.290 nan 0.000 0.527 15 S N 0.129 115.878 115.700 0.081 0.000 2.655 15 S HA 0.651 5.120 4.470 -0.001 0.000 0.265 15 S C 0.058 174.685 174.600 0.045 0.000 1.240 15 S CA -0.266 57.978 58.200 0.073 0.000 0.986 15 S CB 1.222 64.486 63.200 0.106 0.000 0.985 15 S HN 0.318 nan 8.310 nan 0.000 0.562 16 N N 0.001 118.725 118.700 0.039 0.000 2.430 16 N HA 0.549 5.289 4.740 -0.001 0.000 0.292 16 N C -1.047 174.455 175.510 -0.013 0.000 1.051 16 N CA -0.572 52.494 53.050 0.027 0.000 0.917 16 N CB 1.569 40.093 38.487 0.061 0.000 1.164 16 N HN 0.565 nan 8.380 nan 0.000 0.484 17 V N 1.037 120.908 119.914 -0.072 0.000 2.769 17 V HA 0.645 4.764 4.120 -0.001 0.000 0.312 17 V C -0.645 175.275 176.094 -0.292 0.000 1.061 17 V CA -0.269 61.937 62.300 -0.157 0.000 0.931 17 V CB 2.024 33.738 31.823 -0.182 0.000 1.010 17 V HN 0.677 nan 8.190 nan 0.000 0.433 18 T N 7.443 121.784 114.554 -0.355 0.000 2.792 18 T HA 0.552 4.901 4.350 -0.001 0.000 0.280 18 T C -0.556 173.859 174.700 -0.474 0.000 0.990 18 T CA -0.223 61.517 62.100 -0.600 0.000 0.960 18 T CB 0.998 69.560 68.868 -0.510 0.000 0.939 18 T HN 0.573 nan 8.240 nan 0.000 0.439 19 L N 3.780 124.655 121.223 -0.580 0.000 2.297 19 L HA 0.500 4.839 4.340 -0.001 0.000 0.277 19 L C 0.195 176.915 176.870 -0.249 0.000 1.040 19 L CA -0.635 53.952 54.840 -0.422 0.000 0.867 19 L CB 0.776 42.461 42.059 -0.623 0.000 1.244 19 L HN 0.402 nan 8.230 nan 0.000 0.433 20 K N 3.351 123.670 120.400 -0.135 0.000 2.367 20 K HA 0.455 4.774 4.320 -0.001 0.000 0.263 20 K C 0.446 177.047 176.600 0.001 0.000 1.000 20 K CA -0.460 55.804 56.287 -0.038 0.000 0.891 20 K CB 1.417 33.883 32.500 -0.057 0.000 1.117 20 K HN 0.514 nan 8.250 nan 0.000 0.443 21 I N 2.194 122.769 120.570 0.009 0.000 2.429 21 I HA -0.009 4.160 4.170 -0.001 0.000 0.247 21 I C 0.389 176.452 176.117 -0.091 0.000 1.099 21 I CA 0.211 61.442 61.300 -0.114 0.000 1.422 21 I CB 0.085 37.922 38.000 -0.272 0.000 1.112 21 I HN 0.571 nan 8.210 nan 0.000 0.430 22 H N 1.228 120.306 119.070 0.013 0.000 2.459 22 H HA 0.295 4.850 4.556 -0.001 0.000 0.332 22 H C 0.397 175.732 175.328 0.012 0.000 1.094 22 H CA -0.470 55.580 56.048 0.004 0.000 1.224 22 H CB 1.592 31.349 29.762 -0.008 0.000 1.449 22 H HN -0.016 nan 8.280 nan 0.000 0.484 23 K N 0.877 121.362 120.400 0.141 0.000 2.155 23 K HA -0.034 4.285 4.320 -0.001 0.000 0.203 23 K C 0.558 177.197 176.600 0.064 0.000 1.052 23 K CA 0.591 56.924 56.287 0.076 0.000 0.948 23 K CB 0.477 33.006 32.500 0.049 0.000 0.728 23 K HN 0.465 nan 8.250 nan 0.000 0.448 24 D N 1.216 121.647 120.400 0.051 0.000 2.304 24 D HA 0.120 4.759 4.640 -0.001 0.000 0.247 24 D C -2.436 173.886 176.300 0.038 0.000 1.089 24 D CA -1.974 52.034 54.000 0.015 0.000 0.910 24 D CB 0.988 41.755 40.800 -0.055 0.000 1.199 24 D HN -0.179 nan 8.370 nan 0.000 0.426 25 P HA -0.081 nan 4.420 nan 0.000 0.266 25 P C 0.991 178.320 177.300 0.049 0.000 1.186 25 P CA -0.405 62.728 63.100 0.055 0.000 0.767 25 P CB 0.629 32.359 31.700 0.050 0.000 0.820 26 L N 2.216 123.483 121.223 0.073 0.000 2.079 26 L HA 0.008 4.347 4.340 -0.001 0.000 0.210 26 L C 1.368 178.285 176.870 0.078 0.000 1.081 26 L CA 2.421 57.299 54.840 0.063 0.000 0.752 26 L CB -1.832 40.264 42.059 0.061 0.000 0.896 26 L HN 0.807 nan 8.230 nan 0.000 0.433 27 G N -1.549 107.302 108.800 0.085 0.000 2.828 27 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.463 27 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.463 27 G C -2.390 172.559 174.900 0.082 0.000 1.394 27 G CA -0.480 44.654 45.100 0.057 0.000 0.862 27 G HN 0.211 nan 8.290 nan 0.000 0.540 28 P HA 0.539 nan 4.420 nan 0.000 0.271 28 P C -0.495 176.794 177.300 -0.019 0.000 1.216 28 P CA 0.268 63.288 63.100 -0.132 0.000 0.771 28 P CB 0.301 31.916 31.700 -0.142 0.000 0.864 29 Y N -0.386 119.764 120.300 -0.249 0.000 2.689 29 Y HA 0.603 5.152 4.550 -0.002 0.000 0.333 29 Y C 0.686 176.528 175.900 -0.096 0.000 1.190 29 Y CA -1.069 56.957 58.100 -0.123 0.000 1.063 29 Y CB 1.121 39.550 38.460 -0.052 0.000 1.294 29 Y HN 0.058 nan 8.280 nan 0.000 0.466 30 R N 0.124 120.695 120.500 0.119 0.000 2.191 30 R HA 0.362 4.702 4.340 -0.001 0.000 0.196 30 R C 0.000 176.461 176.300 0.268 0.000 0.991 30 R CA 0.070 56.231 56.100 0.102 0.000 1.075 30 R CB 0.774 31.128 30.300 0.090 0.000 1.040 30 R HN 0.706 nan 8.270 nan 0.000 0.526 31 R N 0.497 121.237 120.500 0.400 0.000 2.668 31 R HA 0.443 4.782 4.340 -0.001 0.000 0.272 31 R C -1.915 174.562 176.300 0.295 0.000 1.019 31 R CA -0.549 55.773 56.100 0.369 0.000 0.894 31 R CB 2.018 32.445 30.300 0.213 0.000 1.228 31 R HN 0.009 nan 8.270 nan 0.000 0.460 32 I N 1.973 122.683 120.570 0.235 0.000 2.533 32 I HA 0.470 4.639 4.170 -0.001 0.000 0.290 32 I C -1.413 174.736 176.117 0.053 0.000 1.056 32 I CA -0.312 60.997 61.300 0.014 0.000 1.057 32 I CB 2.483 40.402 38.000 -0.135 0.000 1.240 32 I HN 0.584 nan 8.210 nan 0.000 0.423 33 T N 5.564 120.092 114.554 -0.043 0.000 2.848 33 T HA 0.421 4.770 4.350 -0.001 0.000 0.285 33 T C -1.481 173.168 174.700 -0.084 0.000 0.995 33 T CA -0.221 61.896 62.100 0.029 0.000 0.970 33 T CB 0.945 69.839 68.868 0.045 0.000 0.976 33 T HN 0.473 nan 8.240 nan 0.000 0.441 34 W N 2.600 123.895 121.300 -0.007 0.000 2.606 34 W HA 0.735 5.394 4.660 -0.001 0.000 0.332 34 W C -1.050 175.478 176.519 0.015 0.000 1.052 34 W CA -0.686 56.653 57.345 -0.010 0.000 1.223 34 W CB 1.220 30.635 29.460 -0.075 0.000 1.383 34 W HN 0.374 nan 8.180 nan 0.000 0.524 35 L N 2.354 123.781 121.223 0.340 0.000 2.371 35 L HA 0.365 4.705 4.340 -0.001 0.000 0.262 35 L C -0.798 176.189 176.870 0.195 0.000 1.006 35 L CA -1.073 53.891 54.840 0.207 0.000 0.818 35 L CB 1.821 43.979 42.059 0.165 0.000 1.354 35 L HN 0.312 nan 8.230 nan 0.000 0.415 36 H N 1.684 120.678 119.070 -0.126 0.000 2.638 36 H HA 0.583 5.138 4.556 -0.001 0.000 0.303 36 H C -0.195 175.037 175.328 -0.161 0.000 1.034 36 H CA 0.376 56.162 56.048 -0.438 0.000 1.225 36 H CB 0.576 30.100 29.762 -0.395 0.000 1.394 36 H HN 0.806 nan 8.280 nan 0.000 0.477 37 T N 1.849 116.261 114.554 -0.236 0.000 0.541 37 T HA -0.219 4.130 4.350 -0.001 0.000 0.774 37 T C 0.972 175.742 174.700 0.118 0.000 0.992 37 T CA 0.723 62.795 62.100 -0.045 0.000 4.077 37 T CB -0.666 68.069 68.868 -0.222 0.000 2.303 37 T HN 0.905 nan 8.240 nan 0.000 0.398 38 K N 1.085 121.505 120.400 0.032 0.000 2.504 38 K HA 0.069 4.388 4.320 -0.001 0.000 0.195 38 K C 1.258 177.801 176.600 -0.095 0.000 1.036 38 K CA 1.545 57.757 56.287 -0.126 0.000 0.984 38 K CB -0.356 32.035 32.500 -0.182 0.000 0.788 38 K HN 0.670 nan 8.250 nan 0.000 0.488 39 N N 0.198 118.855 118.700 -0.072 0.000 2.187 39 N HA -0.003 4.736 4.740 -0.001 0.000 0.212 39 N C -0.854 174.619 175.510 -0.062 0.000 1.152 39 N CA -0.206 52.801 53.050 -0.071 0.000 0.872 39 N CB 0.792 39.241 38.487 -0.064 0.000 1.025 39 N HN 0.083 nan 8.380 nan 0.000 0.514 40 Q N 1.292 121.064 119.800 -0.046 0.000 2.295 40 Q HA 0.287 4.626 4.340 -0.001 0.000 0.259 40 Q C -1.572 174.414 176.000 -0.023 0.000 0.966 40 Q CA -0.496 55.298 55.803 -0.014 0.000 0.763 40 Q CB 0.802 29.592 28.738 0.087 0.000 1.283 40 Q HN -0.068 nan 8.270 nan 0.000 0.445 41 K N 4.258 124.572 120.400 -0.143 0.000 2.218 41 K HA 0.356 4.676 4.320 -0.001 0.000 0.276 41 K C 0.293 176.911 176.600 0.029 0.000 1.022 41 K CA -0.131 56.068 56.287 -0.147 0.000 0.946 41 K CB 1.089 33.292 32.500 -0.496 0.000 1.000 41 K HN 0.689 nan 8.250 nan 0.000 0.468 42 I N 1.991 122.657 120.570 0.160 0.000 2.729 42 I HA -0.011 4.158 4.170 -0.001 0.000 0.256 42 I C 0.146 176.505 176.117 0.403 0.000 1.115 42 I CA 0.284 61.692 61.300 0.181 0.000 1.446 42 I CB 0.283 38.195 38.000 -0.146 0.000 1.176 42 I HN 0.448 nan 8.210 nan 0.000 0.446 43 L N -1.869 119.584 121.223 0.384 0.000 2.540 43 L HA 0.656 4.995 4.340 -0.001 0.000 0.256 43 L C -0.894 176.194 176.870 0.362 0.000 1.001 43 L CA -0.631 54.401 54.840 0.319 0.000 0.843 43 L CB 1.733 43.814 42.059 0.037 0.000 1.436 43 L HN -0.045 nan 8.230 nan 0.000 0.410 44 E N 0.780 121.193 120.200 0.355 0.000 2.317 44 E HA 0.496 4.845 4.350 -0.001 0.000 0.270 44 E C -2.108 174.778 176.600 0.477 0.000 0.899 44 E CA -0.532 56.090 56.400 0.369 0.000 0.814 44 E CB 1.171 31.142 29.700 0.452 0.000 1.296 44 E HN 0.592 nan 8.360 nan 0.000 0.404 45 Y N 2.606 123.014 120.300 0.179 0.000 2.328 45 Y HA 0.385 4.934 4.550 -0.002 0.000 0.333 45 Y C -0.003 176.028 175.900 0.218 0.000 0.958 45 Y CA -1.565 56.641 58.100 0.177 0.000 1.167 45 Y CB 1.327 39.917 38.460 0.216 0.000 1.151 45 Y HN 0.430 nan 8.280 nan 0.000 0.470 46 N N 2.888 121.754 118.700 0.276 0.000 2.434 46 N HA 0.020 4.759 4.740 -0.001 0.000 0.272 46 N C -0.768 174.845 175.510 0.171 0.000 1.040 46 N CA -0.517 52.663 53.050 0.217 0.000 0.956 46 N CB 1.317 39.880 38.487 0.126 0.000 1.108 46 N HN 0.587 nan 8.380 nan 0.000 0.481 47 Y N 2.781 123.107 120.300 0.044 0.000 2.632 47 Y HA -0.147 4.402 4.550 -0.002 0.000 0.329 47 Y C 0.914 176.771 175.900 -0.071 0.000 1.174 47 Y CA 0.574 58.614 58.100 -0.101 0.000 1.469 47 Y CB -0.019 38.192 38.460 -0.415 0.000 1.242 47 Y HN 0.675 nan 8.280 nan 0.000 0.540 48 N N 1.990 120.265 118.700 -0.708 0.000 2.708 48 N HA -0.272 4.468 4.740 -0.001 0.000 0.251 48 N C -0.553 174.831 175.510 -0.210 0.000 1.123 48 N CA 1.401 54.161 53.050 -0.483 0.000 0.739 48 N CB -0.918 37.289 38.487 -0.467 0.000 1.113 48 N HN 0.613 nan 8.380 nan 0.000 0.561 49 S N -3.112 112.503 115.700 -0.143 0.000 3.341 49 S HA 0.520 4.990 4.470 -0.001 0.000 0.326 49 S C -0.818 173.739 174.600 -0.071 0.000 1.178 49 S CA -0.069 58.086 58.200 -0.075 0.000 1.002 49 S CB 0.599 63.785 63.200 -0.023 0.000 1.385 49 S HN 0.074 nan 8.310 nan 0.000 0.710 50 T N 2.769 117.303 114.554 -0.035 0.000 2.867 50 T HA 0.278 4.628 4.350 -0.001 0.000 0.297 50 T C -0.651 174.016 174.700 -0.055 0.000 0.989 50 T CA 0.573 62.648 62.100 -0.043 0.000 1.159 50 T CB -0.170 68.693 68.868 -0.007 0.000 0.928 50 T HN 0.347 nan 8.240 nan 0.000 0.538 51 K N 2.714 123.028 120.400 -0.143 0.000 2.376 51 K HA 0.505 4.825 4.320 -0.001 0.000 0.257 51 K C -0.596 175.923 176.600 -0.136 0.000 0.939 51 K CA -0.719 55.417 56.287 -0.251 0.000 0.809 51 K CB 1.863 33.911 32.500 -0.754 0.000 1.121 51 K HN 0.429 nan 8.250 nan 0.000 0.425 52 T N 3.147 117.703 114.554 0.003 0.000 2.841 52 T HA 0.454 4.804 4.350 -0.001 0.000 0.285 52 T C -0.267 174.346 174.700 -0.144 0.000 0.991 52 T CA -0.598 61.388 62.100 -0.189 0.000 0.966 52 T CB 0.781 69.353 68.868 -0.494 0.000 0.962 52 T HN 0.368 nan 8.240 nan 0.000 0.438 53 I N 3.755 124.264 120.570 -0.102 0.000 2.330 53 I HA 0.378 4.547 4.170 -0.001 0.000 0.289 53 I C -0.261 175.801 176.117 -0.092 0.000 1.001 53 I CA -0.755 60.544 61.300 -0.002 0.000 1.193 53 I CB 0.728 38.809 38.000 0.134 0.000 1.345 53 I HN 0.520 nan 8.210 nan 0.000 0.461 54 F N 4.209 124.249 119.950 0.149 0.000 2.539 54 F HA 0.039 4.566 4.527 -0.001 0.000 0.340 54 F C 1.452 177.329 175.800 0.129 0.000 1.185 54 F CA -0.100 57.978 58.000 0.130 0.000 1.333 54 F CB 0.405 39.481 39.000 0.128 0.000 1.152 54 F HN 0.413 nan 8.300 nan 0.000 0.602 55 E N 1.574 121.952 120.200 0.297 0.000 1.999 55 E HA 0.090 4.440 4.350 -0.001 0.000 0.296 55 E C -0.129 176.588 176.600 0.195 0.000 1.187 55 E CA -0.100 56.417 56.400 0.196 0.000 1.229 55 E CB -0.297 29.489 29.700 0.144 0.000 1.131 55 E HN 0.568 nan 8.360 nan 0.000 0.478 56 S N 0.129 115.965 115.700 0.227 0.000 2.806 56 S HA 0.214 4.683 4.470 -0.001 0.000 0.315 56 S C 1.101 175.785 174.600 0.140 0.000 1.127 56 S CA -0.764 57.564 58.200 0.212 0.000 0.918 56 S CB 1.529 64.931 63.200 0.336 0.000 1.240 56 S HN 0.250 nan 8.310 nan 0.000 0.552 57 E N 0.260 120.488 120.200 0.047 0.000 2.401 57 E HA -0.120 4.229 4.350 -0.001 0.000 0.199 57 E C 0.727 177.194 176.600 -0.222 0.000 1.023 57 E CA 1.033 57.357 56.400 -0.126 0.000 0.859 57 E CB -0.539 29.007 29.700 -0.258 0.000 0.780 57 E HN 0.675 nan 8.360 nan 0.000 0.523 58 F N 1.260 121.263 119.950 0.089 0.000 2.743 58 F HA 0.183 4.709 4.527 -0.002 0.000 0.297 58 F C 1.203 177.052 175.800 0.082 0.000 1.131 58 F CA -0.207 57.841 58.000 0.080 0.000 1.426 58 F CB 0.085 39.145 39.000 0.100 0.000 1.116 58 F HN -0.164 nan 8.300 nan 0.000 0.583 59 K N 0.582 121.126 120.400 0.239 0.000 2.451 59 K HA 0.332 4.651 4.320 -0.001 0.000 0.280 59 K C 1.148 177.824 176.600 0.127 0.000 1.020 59 K CA 1.000 57.393 56.287 0.177 0.000 1.008 59 K CB 0.176 32.761 32.500 0.142 0.000 0.917 59 K HN 0.316 nan 8.250 nan 0.000 0.478 60 G N 3.976 112.849 108.800 0.121 0.000 2.179 60 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.260 60 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.260 60 G C 0.717 175.679 174.900 0.103 0.000 0.977 60 G CA 0.557 45.714 45.100 0.094 0.000 0.641 60 G HN 0.652 nan 8.290 nan 0.000 0.533 61 R N -0.545 120.037 120.500 0.136 0.000 2.476 61 R HA 0.417 4.757 4.340 -0.001 0.000 0.276 61 R C 0.504 176.901 176.300 0.161 0.000 0.941 61 R CA 0.763 56.945 56.100 0.137 0.000 1.088 61 R CB 1.335 31.711 30.300 0.127 0.000 1.216 61 R HN 0.724 nan 8.270 nan 0.000 0.533 62 V N -1.567 118.450 119.914 0.172 0.000 2.914 62 V HA 0.723 4.842 4.120 -0.001 0.000 0.314 62 V C -0.975 175.239 176.094 0.201 0.000 1.084 62 V CA -1.215 61.155 62.300 0.117 0.000 0.963 62 V CB 1.511 33.359 31.823 0.042 0.000 1.025 62 V HN 0.221 nan 8.190 nan 0.000 0.432 63 Y N 2.233 122.539 120.300 0.010 0.000 2.670 63 Y HA 0.859 5.408 4.550 -0.001 0.000 0.334 63 Y C -1.691 174.208 175.900 -0.002 0.000 1.185 63 Y CA -1.668 56.451 58.100 0.031 0.000 1.053 63 Y CB 1.839 40.315 38.460 0.026 0.000 1.298 63 Y HN 0.826 nan 8.280 nan 0.000 0.459 64 L N 2.339 123.670 121.223 0.180 0.000 2.307 64 L HA 0.476 4.816 4.340 -0.001 0.000 0.284 64 L C -0.256 176.765 176.870 0.252 0.000 1.023 64 L CA -0.471 54.399 54.840 0.051 0.000 0.810 64 L CB 1.612 43.651 42.059 -0.033 0.000 1.231 64 L HN 0.840 nan 8.230 nan 0.000 0.423 65 E N 3.572 123.872 120.200 0.166 0.000 2.104 65 E HA 0.021 4.370 4.350 -0.001 0.000 0.278 65 E C 0.297 177.031 176.600 0.224 0.000 1.127 65 E CA -0.153 56.393 56.400 0.244 0.000 0.897 65 E CB 0.653 30.497 29.700 0.241 0.000 1.043 65 E HN 0.624 nan 8.360 nan 0.000 0.410 66 E N 3.502 123.852 120.200 0.250 0.000 2.118 66 E HA -0.256 4.094 4.350 -0.001 0.000 0.195 66 E C 1.442 178.183 176.600 0.234 0.000 0.992 66 E CA 0.758 57.319 56.400 0.267 0.000 0.804 66 E CB -0.114 29.745 29.700 0.266 0.000 0.741 66 E HN 0.671 nan 8.360 nan 0.000 0.458 67 N N 1.442 120.253 118.700 0.186 0.000 2.043 67 N HA -0.182 4.557 4.740 -0.001 0.000 0.193 67 N C 1.069 176.661 175.510 0.137 0.000 1.037 67 N CA 1.795 54.939 53.050 0.156 0.000 0.851 67 N CB 0.063 38.625 38.487 0.125 0.000 1.027 67 N HN 0.189 nan 8.380 nan 0.000 0.422 68 N N -1.769 117.007 118.700 0.126 0.000 2.171 68 N HA 0.201 4.940 4.740 -0.001 0.000 0.212 68 N C 0.818 176.388 175.510 0.100 0.000 1.184 68 N CA 0.564 53.678 53.050 0.106 0.000 0.888 68 N CB 0.567 39.118 38.487 0.105 0.000 1.038 68 N HN 0.231 nan 8.380 nan 0.000 0.517 69 G N -0.736 108.133 108.800 0.114 0.000 2.148 69 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.254 69 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.254 69 G C 0.294 175.352 174.900 0.263 0.000 0.981 69 G CA 0.055 45.237 45.100 0.138 0.000 0.670 69 G HN 0.804 nan 8.290 nan 0.000 0.528 70 A N -0.513 122.393 122.820 0.144 0.000 2.462 70 A HA 0.649 4.968 4.320 -0.001 0.000 0.243 70 A C 0.346 177.763 177.584 -0.279 0.000 1.076 70 A CA 0.348 52.387 52.037 0.003 0.000 0.773 70 A CB 0.725 19.663 19.000 -0.104 0.000 1.010 70 A HN 1.506 nan 8.150 nan 0.000 0.493 71 L N 2.234 122.977 121.223 -0.800 0.000 2.289 71 L HA 0.543 4.882 4.340 -0.001 0.000 0.285 71 L C -0.515 175.795 176.870 -0.934 0.000 1.049 71 L CA 0.082 54.244 54.840 -1.130 0.000 0.804 71 L CB 0.831 41.644 42.059 -2.076 0.000 1.195 71 L HN 0.740 nan 8.230 nan 0.000 0.428 72 H N 4.835 123.443 119.070 -0.771 0.000 2.469 72 H HA 0.666 5.222 4.556 -0.001 0.000 0.342 72 H C -0.857 174.222 175.328 -0.416 0.000 1.115 72 H CA -0.215 55.455 56.048 -0.630 0.000 1.204 72 H CB 1.509 30.677 29.762 -0.990 0.000 1.492 72 H HN 0.526 nan 8.280 nan 0.000 0.499 73 I N 2.379 122.836 120.570 -0.188 0.000 2.478 73 I HA 0.244 4.413 4.170 -0.001 0.000 0.287 73 I C -0.303 175.818 176.117 0.007 0.000 1.042 73 I CA -0.714 60.550 61.300 -0.060 0.000 1.067 73 I CB 1.717 39.671 38.000 -0.077 0.000 1.233 73 I HN 0.574 nan 8.210 nan 0.000 0.431 74 S N 3.936 119.673 115.700 0.063 0.000 2.654 74 S HA 0.359 4.828 4.470 -0.001 0.000 0.283 74 S C 0.357 174.984 174.600 0.045 0.000 1.180 74 S CA -0.615 57.622 58.200 0.061 0.000 1.021 74 S CB 1.340 64.589 63.200 0.082 0.000 1.018 74 S HN 0.891 nan 8.310 nan 0.000 0.532 75 N N -0.113 118.609 118.700 0.038 0.000 2.696 75 N HA -0.177 4.562 4.740 -0.001 0.000 0.256 75 N C -0.342 175.180 175.510 0.019 0.000 1.031 75 N CA 0.061 53.128 53.050 0.029 0.000 0.730 75 N CB -0.881 37.620 38.487 0.023 0.000 0.894 75 N HN 0.647 nan 8.380 nan 0.000 0.544 76 V N 1.356 121.284 119.914 0.024 0.000 2.788 76 V HA 0.090 4.210 4.120 -0.001 0.000 0.307 76 V C 0.838 176.943 176.094 0.017 0.000 1.069 76 V CA 0.608 62.919 62.300 0.018 0.000 1.173 76 V CB 0.532 32.365 31.823 0.017 0.000 0.925 76 V HN 0.302 nan 8.190 nan 0.000 0.492 77 R N 4.707 125.205 120.500 -0.003 0.000 2.720 77 R HA 0.442 4.781 4.340 -0.001 0.000 0.272 77 R C 0.985 177.291 176.300 0.010 0.000 0.991 77 R CA -0.903 55.193 56.100 -0.007 0.000 1.010 77 R CB 1.125 31.397 30.300 -0.047 0.000 1.141 77 R HN 0.607 nan 8.270 nan 0.000 0.494 78 K N 1.512 121.920 120.400 0.013 0.000 2.103 78 K HA -0.221 4.098 4.320 -0.001 0.000 0.207 78 K C 1.544 178.159 176.600 0.024 0.000 1.048 78 K CA 2.069 58.366 56.287 0.016 0.000 0.930 78 K CB 0.093 32.597 32.500 0.006 0.000 0.716 78 K HN 0.670 nan 8.250 nan 0.000 0.444 79 E N 0.771 120.980 120.200 0.015 0.000 2.338 79 E HA -0.169 4.180 4.350 -0.001 0.000 0.197 79 E C 0.735 177.387 176.600 0.087 0.000 1.007 79 E CA 1.101 57.524 56.400 0.039 0.000 0.849 79 E CB -0.009 29.694 29.700 0.005 0.000 0.774 79 E HN 0.157 nan 8.360 nan 0.000 0.506 80 D N 1.956 122.374 120.400 0.031 0.000 2.363 80 D HA -0.061 4.579 4.640 -0.001 0.000 0.220 80 D C 0.439 176.809 176.300 0.115 0.000 0.994 80 D CA 0.591 54.603 54.000 0.021 0.000 0.890 80 D CB -0.066 40.771 40.800 0.062 0.000 0.906 80 D HN 0.448 nan 8.370 nan 0.000 0.530 81 K N 0.262 120.752 120.400 0.150 0.000 2.336 81 K HA 0.333 4.653 4.320 -0.001 0.000 0.262 81 K C 0.791 177.570 176.600 0.298 0.000 0.992 81 K CA 0.054 56.450 56.287 0.182 0.000 0.927 81 K CB 0.806 33.357 32.500 0.085 0.000 0.956 81 K HN 0.025 nan 8.250 nan 0.000 0.495 82 G N 0.370 109.322 108.800 0.253 0.000 2.297 82 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.209 82 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.209 82 G C -1.201 173.797 174.900 0.163 0.000 1.267 82 G CA -0.495 44.712 45.100 0.178 0.000 1.127 82 G HN 0.683 nan 8.290 nan 0.000 0.498 83 T N 1.047 115.598 114.554 -0.005 0.000 2.799 83 T HA 0.632 4.982 4.350 -0.001 0.000 0.286 83 T C -0.862 173.675 174.700 -0.272 0.000 0.973 83 T CA 0.283 62.310 62.100 -0.123 0.000 1.035 83 T CB 0.854 69.572 68.868 -0.250 0.000 0.932 83 T HN 0.428 nan 8.240 nan 0.000 0.469 84 Y N 1.334 121.522 120.300 -0.187 0.000 2.446 84 Y HA 0.557 5.107 4.550 -0.000 0.000 0.338 84 Y C -0.564 175.134 175.900 -0.337 0.000 1.055 84 Y CA -1.046 57.015 58.100 -0.065 0.000 1.101 84 Y CB 1.472 40.033 38.460 0.169 0.000 1.221 84 Y HN 0.562 nan 8.280 nan 0.000 0.460 85 Y N 2.309 122.726 120.300 0.196 0.000 2.409 85 Y HA 0.470 5.019 4.550 -0.000 0.000 0.343 85 Y C -0.275 175.400 175.900 -0.375 0.000 0.973 85 Y CA -1.137 56.919 58.100 -0.073 0.000 1.064 85 Y CB 1.944 40.352 38.460 -0.087 0.000 1.207 85 Y HN 0.429 nan 8.280 nan 0.000 0.452 86 M N 4.654 123.888 119.600 -0.609 0.000 2.114 86 M HA 0.537 5.016 4.480 -0.001 0.000 0.332 86 M C -1.356 174.622 176.300 -0.536 0.000 1.014 86 M CA -0.414 54.191 55.300 -1.158 0.000 0.956 86 M CB 0.630 32.289 32.600 -1.567 0.000 1.551 86 M HN 0.726 nan 8.290 nan 0.000 0.427 87 R N 3.873 124.131 120.500 -0.403 0.000 2.310 87 R HA 0.595 4.934 4.340 -0.001 0.000 0.324 87 R C -1.395 174.792 176.300 -0.189 0.000 0.955 87 R CA -0.689 55.280 56.100 -0.218 0.000 0.830 87 R CB 1.968 32.187 30.300 -0.135 0.000 1.154 87 R HN 0.501 nan 8.270 nan 0.000 0.458 88 V N 5.034 124.860 119.914 -0.147 0.000 2.357 88 V HA 0.241 4.360 4.120 -0.001 0.000 0.284 88 V C -0.475 175.611 176.094 -0.014 0.000 1.018 88 V CA -0.876 61.364 62.300 -0.099 0.000 0.841 88 V CB 1.542 33.287 31.823 -0.129 0.000 0.991 88 V HN 0.512 nan 8.190 nan 0.000 0.437 89 L N 7.165 128.417 121.223 0.049 0.000 2.260 89 L HA 0.526 4.866 4.340 -0.001 0.000 0.289 89 L C 0.560 177.493 176.870 0.105 0.000 1.057 89 L CA 0.717 55.598 54.840 0.069 0.000 0.811 89 L CB 0.473 42.581 42.059 0.081 0.000 1.184 89 L HN 0.618 nan 8.230 nan 0.000 0.429 90 R N 2.329 122.869 120.500 0.068 0.000 2.188 90 R HA 0.270 4.609 4.340 -0.001 0.000 0.118 90 R C 1.301 177.622 176.300 0.036 0.000 1.695 90 R CA 0.120 56.256 56.100 0.061 0.000 1.482 90 R CB -0.223 30.106 30.300 0.049 0.000 1.232 90 R HN 0.679 nan 8.270 nan 0.000 0.459 91 E N 1.330 121.543 120.200 0.022 0.000 2.072 91 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 91 E C 0.640 177.248 176.600 0.015 0.000 0.985 91 E CA 1.498 57.907 56.400 0.015 0.000 0.801 91 E CB -0.487 29.219 29.700 0.009 0.000 0.750 91 E HN 0.484 nan 8.360 nan 0.000 0.452 92 T N -2.376 112.186 114.554 0.013 0.000 2.910 92 T HA 0.540 4.889 4.350 -0.001 0.000 0.287 92 T C -0.643 174.061 174.700 0.007 0.000 1.050 92 T CA -1.004 61.101 62.100 0.007 0.000 1.011 92 T CB 2.386 71.255 68.868 0.001 0.000 1.195 92 T HN 0.068 nan 8.240 nan 0.000 0.540 93 E N 0.755 120.953 120.200 -0.002 0.000 2.156 93 E HA 0.363 4.712 4.350 -0.001 0.000 0.279 93 E C -0.691 175.894 176.600 -0.026 0.000 0.965 93 E CA -0.684 55.709 56.400 -0.012 0.000 0.789 93 E CB 0.919 30.609 29.700 -0.017 0.000 1.098 93 E HN 0.554 nan 8.360 nan 0.000 0.397 94 N N 2.972 121.652 118.700 -0.033 0.000 2.478 94 N HA 0.218 4.958 4.740 -0.001 0.000 0.275 94 N C -1.413 174.056 175.510 -0.069 0.000 1.221 94 N CA -0.338 52.688 53.050 -0.040 0.000 0.979 94 N CB 1.283 39.755 38.487 -0.024 0.000 1.202 94 N HN 0.570 nan 8.380 nan 0.000 0.564 95 E N 1.023 121.185 120.200 -0.064 0.000 2.287 95 E HA 0.344 4.693 4.350 -0.001 0.000 0.274 95 E C -1.636 174.938 176.600 -0.043 0.000 0.896 95 E CA -0.414 55.944 56.400 -0.070 0.000 0.788 95 E CB 0.750 30.409 29.700 -0.067 0.000 1.244 95 E HN 0.452 nan 8.360 nan 0.000 0.408 96 L N 4.266 125.434 121.223 -0.091 0.000 2.346 96 L HA 0.557 4.896 4.340 -0.001 0.000 0.274 96 L C -0.350 176.474 176.870 -0.075 0.000 1.007 96 L CA -0.951 53.826 54.840 -0.105 0.000 0.818 96 L CB 1.946 43.868 42.059 -0.228 0.000 1.284 96 L HN 0.525 nan 8.230 nan 0.000 0.424 97 K N 2.960 123.330 120.400 -0.049 0.000 2.208 97 K HA 0.824 5.144 4.320 -0.001 0.000 0.247 97 K C -1.237 175.311 176.600 -0.086 0.000 0.953 97 K CA -0.725 55.492 56.287 -0.117 0.000 0.837 97 K CB 3.083 35.508 32.500 -0.124 0.000 1.131 97 K HN 0.586 nan 8.250 nan 0.000 0.431 98 I N 1.256 121.790 120.570 -0.060 0.000 2.827 98 I HA 0.311 4.480 4.170 -0.001 0.000 0.298 98 I C -1.464 174.679 176.117 0.043 0.000 1.235 98 I CA -0.395 60.908 61.300 0.005 0.000 1.021 98 I CB 2.692 40.720 38.000 0.048 0.000 1.259 98 I HN 1.026 nan 8.210 nan 0.000 0.427 99 T N 4.508 119.082 114.554 0.033 0.000 2.885 99 T HA 0.720 5.069 4.350 -0.001 0.000 0.285 99 T C -1.015 173.727 174.700 0.070 0.000 1.019 99 T CA -0.720 61.424 62.100 0.073 0.000 1.010 99 T CB 1.993 70.882 68.868 0.034 0.000 1.022 99 T HN 0.444 nan 8.240 nan 0.000 0.466 100 L N 1.298 122.596 121.223 0.125 0.000 2.410 100 L HA 0.842 5.181 4.340 -0.001 0.000 0.270 100 L C -0.906 176.023 176.870 0.099 0.000 0.983 100 L CA -0.632 54.258 54.840 0.082 0.000 0.822 100 L CB 1.948 44.052 42.059 0.077 0.000 1.285 100 L HN 0.884 nan 8.230 nan 0.000 0.409 101 E N 2.967 123.221 120.200 0.090 0.000 2.227 101 E HA 0.738 5.088 4.350 -0.001 0.000 0.268 101 E C -1.794 174.891 176.600 0.140 0.000 0.907 101 E CA -0.536 55.912 56.400 0.080 0.000 0.786 101 E CB 2.100 31.852 29.700 0.086 0.000 1.191 101 E HN 0.409 nan 8.360 nan 0.000 0.411 102 V N 4.447 124.386 119.914 0.042 0.000 2.540 102 V HA 0.548 4.668 4.120 -0.001 0.000 0.302 102 V C -0.861 175.269 176.094 0.059 0.000 1.035 102 V CA -0.635 61.739 62.300 0.122 0.000 0.873 102 V CB 1.119 32.982 31.823 0.066 0.000 0.992 102 V HN 0.598 nan 8.190 nan 0.000 0.428 103 F N 1.453 121.407 119.950 0.007 0.000 2.518 103 F HA 0.459 4.986 4.527 -0.001 0.000 0.323 103 F C 0.289 176.200 175.800 0.185 0.000 1.129 103 F CA -0.923 57.117 58.000 0.066 0.000 0.920 103 F CB 1.727 40.741 39.000 0.024 0.000 1.160 103 F HN 0.418 nan 8.300 nan 0.000 0.440 104 D N 4.971 125.541 120.400 0.284 0.000 2.455 104 D HA 0.101 4.740 4.640 -0.001 0.000 0.241 104 D C -2.064 174.388 176.300 0.254 0.000 1.138 104 D CA -0.785 53.348 54.000 0.222 0.000 0.877 104 D CB 0.540 41.411 40.800 0.118 0.000 1.187 104 D HN 0.134 nan 8.370 nan 0.000 0.451 105 P HA 0.077 nan 4.420 nan 0.000 0.274 105 P C -0.065 177.153 177.300 -0.137 0.000 1.231 105 P CA -0.387 62.587 63.100 -0.211 0.000 0.790 105 P CB 0.691 32.189 31.700 -0.336 0.000 0.951 106 V N 0.000 119.787 119.914 -0.212 0.000 2.409 106 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 106 V CA 0.000 62.235 62.300 -0.108 0.000 1.235 106 V CB 0.000 31.756 31.823 -0.111 0.000 1.184 106 V HN 0.000 nan 8.190 nan 0.000 0.556