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 1vc7_1_A DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKMK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.304 177.300 0.006 0.000 1.155 4 P CA 0.000 63.102 63.100 0.003 0.000 0.800 4 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 5 E N 0.148 120.356 120.200 0.014 0.000 2.369 5 E HA 0.683 5.033 4.350 0.000 0.000 0.255 5 E C -0.270 176.352 176.600 0.036 0.000 1.172 5 E CA -0.227 56.189 56.400 0.027 0.000 0.932 5 E CB 0.411 30.130 29.700 0.031 0.000 1.040 5 E HN 0.471 nan 8.360 nan 0.000 0.454 6 T N 1.909 116.505 114.554 0.070 0.000 2.841 6 T HA 0.573 4.923 4.350 0.000 0.000 0.283 6 T C -0.261 174.508 174.700 0.115 0.000 1.000 6 T CA -0.880 61.275 62.100 0.091 0.000 0.977 6 T CB 0.980 69.926 68.868 0.130 0.000 0.979 6 T HN 0.428 nan 8.240 nan 0.000 0.446 7 R N 1.943 122.455 120.500 0.020 0.000 2.531 7 R HA 0.367 4.707 4.340 0.000 0.000 0.273 7 R C -2.632 173.477 176.300 -0.318 0.000 1.070 7 R CA -2.467 53.580 56.100 -0.090 0.000 1.112 7 R CB -0.343 29.907 30.300 -0.084 0.000 1.049 7 R HN 0.363 nan 8.270 nan 0.000 0.508 8 P HA -0.063 nan 4.420 nan 0.000 0.263 8 P C -0.243 176.611 177.300 -0.743 0.000 1.175 8 P CA 0.735 62.950 63.100 -1.476 0.000 0.761 8 P CB 0.448 31.669 31.700 -0.798 0.000 0.794 9 N N 1.137 119.471 118.700 -0.610 0.000 2.610 9 N HA 0.136 4.876 4.740 0.000 0.000 0.264 9 N C 0.464 176.031 175.510 0.095 0.000 1.348 9 N CA -0.446 52.566 53.050 -0.064 0.000 0.819 9 N CB 0.765 39.312 38.487 0.100 0.000 1.521 9 N HN 0.296 nan 8.380 nan 0.000 0.497 10 H N -0.396 118.727 119.070 0.089 0.000 2.491 10 H HA 0.120 4.676 4.556 0.000 0.000 0.290 10 H C -0.021 175.447 175.328 0.235 0.000 1.050 10 H CA 1.318 57.456 56.048 0.149 0.000 1.309 10 H CB 0.370 30.198 29.762 0.109 0.000 1.392 10 H HN 0.246 nan 8.280 nan 0.000 0.554 11 T N 2.062 116.817 114.554 0.334 0.000 2.779 11 T HA 0.420 4.771 4.350 0.000 0.000 0.280 11 T C 0.111 174.988 174.700 0.295 0.000 0.987 11 T CA -0.752 61.525 62.100 0.294 0.000 0.966 11 T CB 1.172 70.204 68.868 0.272 0.000 0.933 11 T HN 0.184 nan 8.240 nan 0.000 0.442 12 I N 1.023 121.713 120.570 0.201 0.000 2.437 12 I HA 0.659 4.829 4.170 0.000 0.000 0.298 12 I C -0.925 175.196 176.117 0.007 0.000 0.984 12 I CA -1.229 60.122 61.300 0.085 0.000 1.214 12 I CB 1.100 39.070 38.000 -0.050 0.000 1.365 12 I HN 0.579 nan 8.210 nan 0.000 0.469 13 Y N 6.532 126.723 120.300 -0.181 0.000 2.328 13 Y HA 0.718 5.268 4.550 0.000 0.000 0.337 13 Y C -1.128 174.578 175.900 -0.324 0.000 0.966 13 Y CA -0.804 57.051 58.100 -0.407 0.000 1.136 13 Y CB 1.146 39.383 38.460 -0.373 0.000 1.170 13 Y HN 0.536 nan 8.280 nan 0.000 0.470 14 I N 7.629 127.721 120.570 -0.797 0.000 2.441 14 I HA 0.387 4.557 4.170 0.000 0.000 0.295 14 I C -0.730 174.942 176.117 -0.741 0.000 0.994 14 I CA -0.784 60.185 61.300 -0.552 0.000 1.144 14 I CB 1.639 39.433 38.000 -0.343 0.000 1.314 14 I HN 0.772 nan 8.210 nan 0.000 0.445 15 N N 4.798 123.244 118.700 -0.423 0.000 3.102 15 N HA 0.296 5.037 4.740 0.000 0.000 0.299 15 N C -0.304 175.155 175.510 -0.086 0.000 1.482 15 N CA -0.812 52.062 53.050 -0.293 0.000 0.785 15 N CB 1.428 39.789 38.487 -0.209 0.000 1.680 15 N HN 0.741 nan 8.380 nan 0.000 0.594 16 N N -1.103 117.579 118.700 -0.029 0.000 2.815 16 N HA -0.145 4.595 4.740 0.000 0.000 0.249 16 N C -1.186 174.355 175.510 0.052 0.000 1.114 16 N CA 0.071 53.132 53.050 0.019 0.000 0.717 16 N CB -0.929 37.576 38.487 0.031 0.000 1.074 16 N HN 0.488 nan 8.380 nan 0.000 0.555 17 L N 0.672 121.924 121.223 0.047 0.000 2.399 17 L HA 0.263 4.603 4.340 0.000 0.000 0.266 17 L C 1.165 178.081 176.870 0.077 0.000 1.114 17 L CA -0.659 54.250 54.840 0.116 0.000 0.804 17 L CB 0.636 42.764 42.059 0.115 0.000 1.146 17 L HN 0.171 nan 8.230 nan 0.000 0.451 18 N N 1.542 120.294 118.700 0.087 0.000 2.434 18 N HA -0.058 4.682 4.740 0.000 0.000 0.268 18 N C 0.493 175.968 175.510 -0.058 0.000 1.256 18 N CA 0.372 53.421 53.050 -0.002 0.000 0.914 18 N CB 0.828 39.289 38.487 -0.044 0.000 1.088 18 N HN 0.580 nan 8.380 nan 0.000 0.478 19 E N 2.879 123.056 120.200 -0.039 0.000 2.478 19 E HA -0.104 4.246 4.350 0.000 0.000 0.198 19 E C 1.405 177.964 176.600 -0.068 0.000 1.046 19 E CA 0.655 57.029 56.400 -0.042 0.000 0.870 19 E CB 0.139 29.827 29.700 -0.019 0.000 0.818 19 E HN 0.715 nan 8.360 nan 0.000 0.527 20 K N 0.695 121.038 120.400 -0.096 0.000 2.400 20 K HA 0.044 4.364 4.320 0.000 0.000 0.194 20 K C 0.706 177.213 176.600 -0.155 0.000 1.033 20 K CA 0.431 56.656 56.287 -0.103 0.000 1.021 20 K CB -0.082 32.366 32.500 -0.087 0.000 0.808 20 K HN -0.064 nan 8.250 nan 0.000 0.505 21 I N 2.680 123.104 120.570 -0.243 0.000 2.496 21 I HA 0.172 4.342 4.170 0.000 0.000 0.285 21 I C 0.372 176.389 176.117 -0.168 0.000 1.080 21 I CA -1.381 59.729 61.300 -0.316 0.000 1.404 21 I CB 0.913 38.526 38.000 -0.644 0.000 1.403 21 I HN 0.252 nan 8.210 nan 0.000 0.539 22 K N 5.203 125.532 120.400 -0.118 0.000 2.414 22 K HA -0.010 4.311 4.320 0.000 0.000 0.272 22 K C 1.218 177.799 176.600 -0.032 0.000 0.993 22 K CA -0.233 56.020 56.287 -0.058 0.000 0.964 22 K CB 1.040 33.518 32.500 -0.036 0.000 0.925 22 K HN 0.438 nan 8.250 nan 0.000 0.487 23 K N 2.203 122.597 120.400 -0.010 0.000 2.052 23 K HA -0.327 3.993 4.320 0.000 0.000 0.215 23 K C 1.506 178.123 176.600 0.029 0.000 1.053 23 K CA 2.567 58.862 56.287 0.013 0.000 0.934 23 K CB -0.146 32.363 32.500 0.015 0.000 0.717 23 K HN 0.679 nan 8.250 nan 0.000 0.450 24 D N -0.071 120.342 120.400 0.023 0.000 2.104 24 D HA -0.215 4.425 4.640 0.000 0.000 0.194 24 D C 1.952 178.285 176.300 0.056 0.000 0.994 24 D CA 1.750 55.770 54.000 0.033 0.000 0.830 24 D CB -0.004 40.810 40.800 0.023 0.000 0.959 24 D HN 0.387 nan 8.370 nan 0.000 0.452 25 E N -0.838 119.392 120.200 0.049 0.000 2.051 25 E HA -0.186 4.164 4.350 0.000 0.000 0.192 25 E C 2.157 178.849 176.600 0.153 0.000 0.991 25 E CA 0.631 57.082 56.400 0.085 0.000 0.799 25 E CB -0.193 29.536 29.700 0.047 0.000 0.748 25 E HN 0.291 nan 8.360 nan 0.000 0.449 26 L N 1.669 122.960 121.223 0.112 0.000 1.990 26 L HA -0.227 4.113 4.340 0.000 0.000 0.213 26 L C 2.088 179.116 176.870 0.264 0.000 1.072 26 L CA 1.988 56.952 54.840 0.207 0.000 0.755 26 L CB -0.393 41.733 42.059 0.111 0.000 0.889 26 L HN 0.005 nan 8.230 nan 0.000 0.432 27 K N -0.781 119.720 120.400 0.170 0.000 2.032 27 K HA -0.189 4.131 4.320 0.000 0.000 0.209 27 K C 2.089 178.810 176.600 0.201 0.000 1.048 27 K CA 1.552 57.934 56.287 0.158 0.000 0.927 27 K CB -0.190 32.366 32.500 0.094 0.000 0.712 27 K HN 0.240 nan 8.250 nan 0.000 0.441 28 K N 0.724 121.231 120.400 0.177 0.000 1.991 28 K HA -0.110 4.210 4.320 0.000 0.000 0.212 28 K C 2.340 179.100 176.600 0.267 0.000 1.049 28 K CA 1.633 58.030 56.287 0.183 0.000 0.932 28 K CB -0.634 31.948 32.500 0.137 0.000 0.717 28 K HN 0.033 nan 8.250 nan 0.000 0.441 29 S N 1.899 117.791 115.700 0.320 0.000 2.359 29 S HA -0.119 4.351 4.470 0.000 0.000 0.224 29 S C 2.195 177.081 174.600 0.476 0.000 1.035 29 S CA 1.133 59.581 58.200 0.413 0.000 1.018 29 S CB -0.399 63.114 63.200 0.522 0.000 0.876 29 S HN 0.190 nan 8.310 nan 0.000 0.448 30 L N 0.320 121.836 121.223 0.487 0.000 2.012 30 L HA -0.209 4.131 4.340 0.000 0.000 0.210 30 L C 2.525 179.593 176.870 0.329 0.000 1.073 30 L CA 1.825 56.876 54.840 0.353 0.000 0.748 30 L CB -0.559 41.670 42.059 0.284 0.000 0.891 30 L HN 0.382 nan 8.230 nan 0.000 0.431 31 H N -0.418 118.777 119.070 0.208 0.000 2.387 31 H HA -0.149 4.407 4.556 0.000 0.000 0.299 31 H C 2.123 177.538 175.328 0.146 0.000 1.090 31 H CA 1.422 57.567 56.048 0.161 0.000 1.332 31 H CB 0.098 29.923 29.762 0.105 0.000 1.386 31 H HN 0.339 nan 8.280 nan 0.000 0.516 32 A N 0.731 123.681 122.820 0.217 0.000 1.940 32 A HA -0.148 4.172 4.320 0.000 0.000 0.219 32 A C 2.342 179.933 177.584 0.012 0.000 1.176 32 A CA 1.867 53.982 52.037 0.130 0.000 0.631 32 A CB -0.821 18.273 19.000 0.158 0.000 0.814 32 A HN 0.704 nan 8.150 nan 0.000 0.446 33 I N -6.743 113.801 120.570 -0.044 0.000 3.645 33 I HA 0.276 4.446 4.170 0.000 0.000 0.300 33 I C 1.543 177.437 176.117 -0.372 0.000 1.260 33 I CA 0.520 61.661 61.300 -0.265 0.000 1.365 33 I CB 0.020 37.755 38.000 -0.442 0.000 1.077 33 I HN 0.050 nan 8.210 nan 0.000 0.439 34 F N 1.919 121.855 119.950 -0.024 0.000 2.717 34 F HA 0.122 4.649 4.527 0.000 0.000 0.295 34 F C 2.695 178.581 175.800 0.144 0.000 1.117 34 F CA 0.700 58.794 58.000 0.157 0.000 1.361 34 F CB 0.061 39.107 39.000 0.077 0.000 1.112 34 F HN 0.112 nan 8.300 nan 0.000 0.594 35 S N 0.987 116.675 115.700 -0.020 0.000 2.442 35 S HA -0.246 4.224 4.470 0.000 0.000 0.236 35 S C 1.984 176.592 174.600 0.013 0.000 1.007 35 S CA 1.048 59.185 58.200 -0.106 0.000 0.965 35 S CB -0.757 62.260 63.200 -0.305 0.000 0.773 35 S HN 0.585 nan 8.310 nan 0.000 0.504 36 R N 0.046 120.491 120.500 -0.092 0.000 2.237 36 R HA 0.133 4.473 4.340 0.000 0.000 0.219 36 R C 1.128 177.248 176.300 -0.301 0.000 1.080 36 R CA 1.053 57.004 56.100 -0.248 0.000 0.995 36 R CB -0.822 29.209 30.300 -0.449 0.000 0.875 36 R HN 0.438 nan 8.270 nan 0.000 0.462 37 F N 0.810 120.799 119.950 0.065 0.000 2.780 37 F HA 0.357 4.885 4.527 0.000 0.000 0.299 37 F C 1.180 176.972 175.800 -0.013 0.000 1.146 37 F CA 0.885 58.879 58.000 -0.011 0.000 1.428 37 F CB 0.621 39.570 39.000 -0.085 0.000 1.115 37 F HN 0.365 nan 8.300 nan 0.000 0.583 38 G N -0.261 108.702 108.800 0.270 0.000 2.347 38 G HA2 0.018 3.978 3.960 0.000 0.000 0.321 38 G HA3 0.018 3.978 3.960 0.000 0.000 0.321 38 G C -1.452 173.652 174.900 0.339 0.000 1.412 38 G CA -1.187 44.059 45.100 0.243 0.000 0.990 38 G HN -0.021 nan 8.290 nan 0.000 0.637 39 Q N -0.521 119.426 119.800 0.246 0.000 2.304 39 Q HA 0.343 4.683 4.340 0.000 0.000 0.301 39 Q C -0.046 176.098 176.000 0.241 0.000 1.063 39 Q CA 0.361 56.291 55.803 0.212 0.000 0.947 39 Q CB 0.266 29.098 28.738 0.157 0.000 1.201 39 Q HN 0.435 nan 8.270 nan 0.000 0.389 40 I N 5.021 125.685 120.570 0.156 0.000 2.412 40 I HA 0.063 4.233 4.170 0.000 0.000 0.296 40 I C 0.629 176.781 176.117 0.058 0.000 0.987 40 I CA -0.466 60.845 61.300 0.018 0.000 1.180 40 I CB 1.450 39.418 38.000 -0.053 0.000 1.340 40 I HN 0.749 nan 8.210 nan 0.000 0.455 41 L N 3.136 124.367 121.223 0.014 0.000 2.298 41 L HA 0.254 4.594 4.340 0.000 0.000 0.209 41 L C 0.170 177.044 176.870 0.007 0.000 1.084 41 L CA 0.772 55.627 54.840 0.025 0.000 0.816 41 L CB 0.039 42.114 42.059 0.027 0.000 0.967 41 L HN 0.637 nan 8.230 nan 0.000 0.460 42 D N -1.612 118.780 120.400 -0.014 0.000 2.755 42 D HA 0.402 5.042 4.640 0.000 0.000 0.277 42 D C -1.597 174.691 176.300 -0.020 0.000 1.261 42 D CA -0.391 53.605 54.000 -0.008 0.000 0.759 42 D CB 1.834 42.630 40.800 -0.007 0.000 1.279 42 D HN -0.182 nan 8.370 nan 0.000 0.420 43 I N 1.809 122.382 120.570 0.006 0.000 2.512 43 I HA 0.317 4.487 4.170 0.000 0.000 0.287 43 I C -1.035 175.109 176.117 0.044 0.000 1.069 43 I CA -0.810 60.499 61.300 0.015 0.000 1.056 43 I CB 1.760 39.779 38.000 0.033 0.000 1.229 43 I HN 0.152 nan 8.210 nan 0.000 0.429 44 L N 7.341 128.614 121.223 0.083 0.000 2.307 44 L HA 0.639 4.979 4.340 0.000 0.000 0.284 44 L C -0.283 176.672 176.870 0.142 0.000 1.023 44 L CA -0.629 54.266 54.840 0.092 0.000 0.810 44 L CB 1.738 43.834 42.059 0.060 0.000 1.231 44 L HN 0.247 nan 8.230 nan 0.000 0.423 45 V N 1.884 121.856 119.914 0.097 0.000 2.841 45 V HA 0.742 4.862 4.120 0.000 0.000 0.310 45 V C -0.732 175.405 176.094 0.072 0.000 1.090 45 V CA -0.492 61.863 62.300 0.093 0.000 0.930 45 V CB 2.463 34.327 31.823 0.069 0.000 1.014 45 V HN 0.747 nan 8.190 nan 0.000 0.425 46 S N 3.493 119.238 115.700 0.076 0.000 2.571 46 S HA 0.523 4.993 4.470 0.000 0.000 0.284 46 S C 0.179 174.806 174.600 0.045 0.000 1.128 46 S CA -0.735 57.498 58.200 0.056 0.000 0.970 46 S CB 1.615 64.854 63.200 0.065 0.000 1.039 46 S HN 0.673 nan 8.310 nan 0.000 0.485 47 R N 1.880 122.397 120.500 0.028 0.000 2.334 47 R HA 0.127 4.467 4.340 0.000 0.000 0.220 47 R C 0.785 177.097 176.300 0.019 0.000 0.917 47 R CA 0.066 56.177 56.100 0.018 0.000 1.073 47 R CB -0.188 30.115 30.300 0.006 0.000 1.056 47 R HN 0.760 nan 8.270 nan 0.000 0.506 48 S N 0.389 116.105 115.700 0.028 0.000 2.584 48 S HA -0.024 4.447 4.470 0.000 0.000 0.270 48 S C 1.482 176.100 174.600 0.029 0.000 1.346 48 S CA -0.624 57.592 58.200 0.026 0.000 1.018 48 S CB 0.999 64.217 63.200 0.030 0.000 0.899 48 S HN 0.182 nan 8.310 nan 0.000 0.542 49 L N 1.195 122.432 121.223 0.024 0.000 2.064 49 L HA -0.179 4.161 4.340 0.000 0.000 0.216 49 L C 2.340 179.231 176.870 0.035 0.000 1.077 49 L CA 2.350 57.205 54.840 0.025 0.000 0.766 49 L CB -0.862 41.209 42.059 0.021 0.000 0.890 49 L HN 0.969 nan 8.230 nan 0.000 0.435 50 K N -1.933 118.492 120.400 0.042 0.000 2.166 50 K HA -0.024 4.296 4.320 0.000 0.000 0.201 50 K C 1.630 178.278 176.600 0.080 0.000 1.052 50 K CA 0.886 57.208 56.287 0.057 0.000 0.969 50 K CB 0.071 32.604 32.500 0.055 0.000 0.761 50 K HN 0.288 nan 8.250 nan 0.000 0.459 51 M N 2.007 121.656 119.600 0.082 0.000 2.428 51 M HA 0.063 4.543 4.480 0.000 0.000 0.239 51 M C 0.143 176.490 176.300 0.077 0.000 1.121 51 M CA 0.152 55.518 55.300 0.110 0.000 1.019 51 M CB -0.014 32.664 32.600 0.130 0.000 1.485 51 M HN 0.090 nan 8.290 nan 0.000 0.484 52 R N 0.172 120.702 120.500 0.050 0.000 2.734 52 R HA 0.344 4.684 4.340 0.000 0.000 0.266 52 R C 0.924 177.233 176.300 0.016 0.000 1.044 52 R CA 0.918 57.035 56.100 0.028 0.000 1.128 52 R CB -0.170 30.141 30.300 0.018 0.000 1.010 52 R HN 0.313 nan 8.270 nan 0.000 0.461 53 G N 0.627 109.428 108.800 0.001 0.000 2.162 53 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 53 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 53 G C -0.306 174.560 174.900 -0.058 0.000 0.976 53 G CA 0.734 45.829 45.100 -0.010 0.000 0.655 53 G HN 0.695 nan 8.290 nan 0.000 0.533 54 Q N -1.024 118.725 119.800 -0.084 0.000 2.587 54 Q HA 0.882 5.223 4.340 0.000 0.000 0.293 54 Q C -0.253 175.616 176.000 -0.219 0.000 1.083 54 Q CA -0.327 55.323 55.803 -0.255 0.000 0.792 54 Q CB 2.371 30.944 28.738 -0.277 0.000 1.484 54 Q HN 1.368 nan 8.270 nan 0.000 0.446 55 A N 0.498 123.055 122.820 -0.438 0.000 2.590 55 A HA 0.654 4.974 4.320 0.000 0.000 0.296 55 A C -2.065 175.249 177.584 -0.451 0.000 1.050 55 A CA -0.660 51.236 52.037 -0.234 0.000 0.697 55 A CB 0.820 19.746 19.000 -0.125 0.000 1.277 55 A HN 0.490 nan 8.150 nan 0.000 0.411 56 F N 1.378 121.269 119.950 -0.097 0.000 2.375 56 F HA 0.516 5.043 4.527 0.000 0.000 0.361 56 F C 0.145 175.868 175.800 -0.128 0.000 1.117 56 F CA -0.656 57.306 58.000 -0.064 0.000 1.037 56 F CB 2.124 41.133 39.000 0.015 0.000 1.192 56 F HN 0.290 nan 8.300 nan 0.000 0.452 57 V N 5.550 125.397 119.914 -0.112 0.000 2.364 57 V HA 0.311 4.431 4.120 0.000 0.000 0.272 57 V C 0.243 176.199 176.094 -0.231 0.000 1.036 57 V CA -0.578 61.546 62.300 -0.293 0.000 0.880 57 V CB 1.150 32.588 31.823 -0.642 0.000 0.991 57 V HN 0.515 nan 8.190 nan 0.000 0.460 58 I N 6.104 126.561 120.570 -0.189 0.000 2.291 58 I HA 0.348 4.519 4.170 0.000 0.000 0.290 58 I C -0.329 175.723 176.117 -0.110 0.000 1.050 58 I CA -0.003 61.263 61.300 -0.056 0.000 1.245 58 I CB 0.373 38.379 38.000 0.009 0.000 1.405 58 I HN 0.385 nan 8.210 nan 0.000 0.478 59 F N 5.323 125.335 119.950 0.104 0.000 2.371 59 F HA 0.262 4.789 4.527 0.000 0.000 0.329 59 F C 1.569 177.481 175.800 0.187 0.000 1.107 59 F CA -0.294 57.774 58.000 0.114 0.000 1.137 59 F CB 1.003 40.051 39.000 0.080 0.000 1.214 59 F HN 0.395 nan 8.300 nan 0.000 0.536 60 K N 0.473 121.098 120.400 0.376 0.000 2.103 60 K HA -0.002 4.318 4.320 0.000 0.000 0.204 60 K C -0.323 176.501 176.600 0.373 0.000 1.052 60 K CA 1.132 57.606 56.287 0.313 0.000 0.945 60 K CB 0.178 32.800 32.500 0.204 0.000 0.722 60 K HN 0.653 nan 8.250 nan 0.000 0.443 61 E N 0.159 120.495 120.200 0.226 0.000 2.199 61 E HA 0.088 4.438 4.350 0.000 0.000 0.269 61 E C 0.625 177.143 176.600 -0.136 0.000 0.899 61 E CA -0.477 55.940 56.400 0.029 0.000 0.772 61 E CB 2.312 32.031 29.700 0.033 0.000 1.155 61 E HN -0.177 nan 8.360 nan 0.000 0.408 62 V N 2.004 121.692 119.914 -0.376 0.000 2.469 62 V HA -0.293 3.827 4.120 0.000 0.000 0.251 62 V C 2.191 178.186 176.094 -0.166 0.000 1.064 62 V CA 2.473 64.582 62.300 -0.320 0.000 1.066 62 V CB -0.747 30.863 31.823 -0.355 0.000 0.667 62 V HN 0.763 nan 8.190 nan 0.000 0.461 63 S N -0.376 115.244 115.700 -0.133 0.000 2.382 63 S HA -0.201 4.269 4.470 0.000 0.000 0.228 63 S C 2.064 176.572 174.600 -0.153 0.000 1.027 63 S CA 1.578 59.718 58.200 -0.099 0.000 0.991 63 S CB -0.541 62.622 63.200 -0.061 0.000 0.823 63 S HN 0.529 nan 8.310 nan 0.000 0.469 64 S N 2.581 118.148 115.700 -0.222 0.000 2.356 64 S HA 0.024 4.495 4.470 0.000 0.000 0.223 64 S C 2.410 176.480 174.600 -0.884 0.000 1.032 64 S CA 1.117 59.037 58.200 -0.467 0.000 1.005 64 S CB -0.946 61.973 63.200 -0.468 0.000 0.867 64 S HN 0.773 nan 8.310 nan 0.000 0.449 65 A N 1.386 123.786 122.820 -0.699 0.000 1.865 65 A HA -0.162 4.158 4.320 0.000 0.000 0.217 65 A C 2.360 179.786 177.584 -0.264 0.000 1.191 65 A CA 2.268 54.057 52.037 -0.414 0.000 0.623 65 A CB -1.540 17.525 19.000 0.109 0.000 0.826 65 A HN 0.482 nan 8.150 nan 0.000 0.444 66 T N 0.390 114.892 114.554 -0.087 0.000 2.684 66 T HA -0.184 4.166 4.350 0.000 0.000 0.267 66 T C 2.035 176.635 174.700 -0.166 0.000 1.036 66 T CA 1.509 63.595 62.100 -0.023 0.000 1.148 66 T CB -0.454 68.451 68.868 0.062 0.000 0.863 66 T HN 0.560 nan 8.240 nan 0.000 0.436 67 N N 1.389 119.969 118.700 -0.199 0.000 2.043 67 N HA -0.068 4.672 4.740 0.000 0.000 0.193 67 N C 2.068 177.278 175.510 -0.501 0.000 1.037 67 N CA 1.753 54.705 53.050 -0.164 0.000 0.851 67 N CB -0.550 37.980 38.487 0.072 0.000 1.027 67 N HN 0.394 nan 8.380 nan 0.000 0.422 68 A N 0.838 123.071 122.820 -0.978 0.000 1.940 68 A HA -0.119 4.201 4.320 0.000 0.000 0.219 68 A C 2.190 179.454 177.584 -0.535 0.000 1.176 68 A CA 1.184 52.421 52.037 -1.333 0.000 0.631 68 A CB -0.758 17.757 19.000 -0.809 0.000 0.814 68 A HN 0.371 nan 8.150 nan 0.000 0.446 69 L N -0.200 120.790 121.223 -0.388 0.000 2.027 69 L HA -0.087 4.253 4.340 0.000 0.000 0.206 69 L C 2.352 179.086 176.870 -0.226 0.000 1.074 69 L CA 1.957 56.617 54.840 -0.300 0.000 0.745 69 L CB -0.862 40.924 42.059 -0.454 0.000 0.898 69 L HN 0.368 nan 8.230 nan 0.000 0.433 70 R N -1.106 119.269 120.500 -0.208 0.000 2.062 70 R HA -0.047 4.293 4.340 0.000 0.000 0.229 70 R C 2.224 178.469 176.300 -0.091 0.000 1.128 70 R CA 1.496 57.524 56.100 -0.121 0.000 0.960 70 R CB -0.408 29.844 30.300 -0.079 0.000 0.855 70 R HN 0.357 nan 8.270 nan 0.000 0.432 71 S N 0.219 115.849 115.700 -0.117 0.000 2.402 71 S HA 0.003 4.473 4.470 0.000 0.000 0.229 71 S C 1.496 176.065 174.600 -0.051 0.000 1.021 71 S CA 0.964 59.148 58.200 -0.027 0.000 0.974 71 S CB 0.163 63.463 63.200 0.167 0.000 0.800 71 S HN 0.206 nan 8.310 nan 0.000 0.484 72 M N 0.712 120.234 119.600 -0.131 0.000 2.356 72 M HA 0.308 4.788 4.480 0.000 0.000 0.262 72 M C 0.283 176.589 176.300 0.010 0.000 1.097 72 M CA -0.040 55.191 55.300 -0.116 0.000 0.991 72 M CB -0.936 31.512 32.600 -0.253 0.000 1.450 72 M HN 0.139 nan 8.290 nan 0.000 0.495 73 Q N 1.547 121.343 119.800 -0.006 0.000 2.263 73 Q HA 0.327 4.667 4.340 0.000 0.000 0.289 73 Q C 1.193 177.231 176.000 0.062 0.000 1.061 73 Q CA 1.844 57.656 55.803 0.014 0.000 0.927 73 Q CB 0.133 28.861 28.738 -0.017 0.000 1.154 73 Q HN 0.694 nan 8.270 nan 0.000 0.378 74 G N 3.493 112.339 108.800 0.077 0.000 2.162 74 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 74 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 74 G C -0.166 174.815 174.900 0.135 0.000 0.976 74 G CA 0.046 45.198 45.100 0.086 0.000 0.655 74 G HN 0.643 nan 8.290 nan 0.000 0.533 75 F N 2.452 122.401 119.950 -0.002 0.000 2.578 75 F HA 0.497 5.024 4.527 0.000 0.000 0.376 75 F C -1.722 174.110 175.800 0.053 0.000 1.085 75 F CA -1.990 56.010 58.000 0.000 0.000 1.260 75 F CB 0.817 39.784 39.000 -0.056 0.000 1.095 75 F HN -0.059 nan 8.300 nan 0.000 0.573 76 P HA 0.082 nan 4.420 nan 0.000 0.276 76 P C -1.331 175.790 177.300 -0.299 0.000 1.264 76 P CA 0.372 63.285 63.100 -0.313 0.000 0.769 76 P CB 0.117 31.610 31.700 -0.345 0.000 0.840 77 F N 4.967 124.811 119.950 -0.176 0.000 2.562 77 F HA 0.333 4.860 4.527 0.000 0.000 0.319 77 F C -0.464 175.358 175.800 0.037 0.000 1.154 77 F CA -0.874 57.078 58.000 -0.079 0.000 0.931 77 F CB 0.752 39.828 39.000 0.127 0.000 1.198 77 F HN 0.274 nan 8.300 nan 0.000 0.444 78 Y N 3.703 123.782 120.300 -0.368 0.000 3.305 78 Y HA -0.180 4.370 4.550 0.000 0.000 0.212 78 Y C 1.022 176.845 175.900 -0.128 0.000 1.248 78 Y CA 1.950 59.875 58.100 -0.291 0.000 1.359 78 Y CB -1.964 36.289 38.460 -0.346 0.000 1.407 78 Y HN 0.967 nan 8.280 nan 0.000 0.572 79 D N -1.609 118.782 120.400 -0.015 0.000 3.012 79 D HA -0.225 4.415 4.640 0.000 0.000 0.222 79 D C 0.191 176.501 176.300 0.018 0.000 1.167 79 D CA 1.480 55.474 54.000 -0.009 0.000 0.854 79 D CB -1.384 39.416 40.800 -0.000 0.000 1.107 79 D HN 0.590 nan 8.370 nan 0.000 0.421 80 K N -0.714 119.718 120.400 0.053 0.000 2.498 80 K HA 0.590 4.910 4.320 0.000 0.000 0.254 80 K C -3.248 173.403 176.600 0.085 0.000 0.933 80 K CA -1.920 54.407 56.287 0.067 0.000 0.806 80 K CB 3.015 35.570 32.500 0.092 0.000 1.301 80 K HN -0.019 nan 8.250 nan 0.000 0.432 81 P HA 0.118 nan 4.420 nan 0.000 0.276 81 P C -0.592 176.762 177.300 0.090 0.000 1.264 81 P CA -0.129 63.007 63.100 0.061 0.000 0.769 81 P CB 0.487 32.209 31.700 0.036 0.000 0.840 82 M N 4.073 123.749 119.600 0.127 0.000 2.252 82 M HA 0.053 4.533 4.480 0.000 0.000 0.348 82 M C 0.526 176.865 176.300 0.065 0.000 1.334 82 M CA 0.416 55.785 55.300 0.116 0.000 1.071 82 M CB 0.231 32.922 32.600 0.151 0.000 1.763 82 M HN 0.175 nan 8.290 nan 0.000 0.452 83 R N 5.939 126.456 120.500 0.028 0.000 2.360 83 R HA 0.604 4.944 4.340 0.000 0.000 0.318 83 R C -1.748 174.540 176.300 -0.019 0.000 0.950 83 R CA -0.437 55.670 56.100 0.013 0.000 0.837 83 R CB 0.712 31.025 30.300 0.022 0.000 1.165 83 R HN 0.750 nan 8.270 nan 0.000 0.458 84 I N 3.344 123.898 120.570 -0.026 0.000 2.493 84 I HA 0.428 4.598 4.170 0.000 0.000 0.298 84 I C -0.189 175.884 176.117 -0.074 0.000 0.998 84 I CA -0.885 60.375 61.300 -0.067 0.000 1.137 84 I CB 2.160 40.107 38.000 -0.088 0.000 1.310 84 I HN 0.603 nan 8.210 nan 0.000 0.445 85 Q N 2.779 122.547 119.800 -0.055 0.000 2.565 85 Q HA 0.465 4.805 4.340 0.000 0.000 0.294 85 Q C -1.730 174.227 176.000 -0.072 0.000 1.005 85 Q CA -0.954 54.804 55.803 -0.075 0.000 0.771 85 Q CB 2.652 31.419 28.738 0.048 0.000 1.486 85 Q HN 0.360 nan 8.270 nan 0.000 0.422 86 Y N 0.470 120.791 120.300 0.034 0.000 2.301 86 Y HA 0.446 4.997 4.550 0.000 0.000 0.328 86 Y C 0.491 176.427 175.900 0.060 0.000 1.242 86 Y CA -0.300 57.827 58.100 0.045 0.000 1.323 86 Y CB 0.769 39.244 38.460 0.025 0.000 1.266 86 Y HN 0.640 nan 8.280 nan 0.000 0.527 87 A N 2.888 125.883 122.820 0.291 0.000 2.407 87 A HA 0.181 4.501 4.320 0.000 0.000 0.248 87 A C 1.180 178.854 177.584 0.150 0.000 1.082 87 A CA -0.507 51.672 52.037 0.238 0.000 0.785 87 A CB 0.321 19.543 19.000 0.369 0.000 1.020 87 A HN 0.970 nan 8.150 nan 0.000 0.489 88 K N -0.164 120.283 120.400 0.078 0.000 2.152 88 K HA -0.077 4.243 4.320 0.000 0.000 0.206 88 K C 0.593 177.221 176.600 0.047 0.000 1.048 88 K CA 1.802 58.112 56.287 0.039 0.000 0.933 88 K CB -0.263 32.239 32.500 0.003 0.000 0.721 88 K HN 0.935 nan 8.250 nan 0.000 0.447 89 T N -1.856 112.739 114.554 0.068 0.000 2.864 89 T HA 0.249 4.599 4.350 0.000 0.000 0.299 89 T C -1.082 173.651 174.700 0.056 0.000 1.166 89 T CA -1.230 60.897 62.100 0.044 0.000 1.007 89 T CB 1.875 70.753 68.868 0.017 0.000 1.219 89 T HN -0.212 nan 8.240 nan 0.000 0.506 90 D N 1.716 122.137 120.400 0.035 0.000 2.443 90 D HA 0.392 5.032 4.640 0.000 0.000 0.239 90 D C 0.267 176.566 176.300 -0.001 0.000 1.136 90 D CA 0.471 54.488 54.000 0.029 0.000 0.879 90 D CB 0.605 41.406 40.800 0.001 0.000 1.195 90 D HN 0.545 nan 8.370 nan 0.000 0.443 91 S N 1.319 117.019 115.700 -0.001 0.000 2.603 91 S HA 0.023 4.493 4.470 0.000 0.000 0.268 91 S C 0.845 175.413 174.600 -0.054 0.000 1.317 91 S CA -0.790 57.384 58.200 -0.044 0.000 1.012 91 S CB 0.890 64.074 63.200 -0.028 0.000 0.926 91 S HN 0.382 nan 8.310 nan 0.000 0.539 92 D N 1.243 121.604 120.400 -0.065 0.000 2.133 92 D HA -0.117 4.523 4.640 0.000 0.000 0.195 92 D C 1.875 178.143 176.300 -0.052 0.000 0.997 92 D CA 0.998 54.965 54.000 -0.056 0.000 0.840 92 D CB -0.161 40.607 40.800 -0.055 0.000 0.947 92 D HN 0.349 nan 8.370 nan 0.000 0.452 93 I N 0.912 121.452 120.570 -0.049 0.000 2.248 93 I HA -0.232 3.938 4.170 0.000 0.000 0.248 93 I C 2.238 178.318 176.117 -0.062 0.000 1.107 93 I CA 0.841 62.114 61.300 -0.044 0.000 1.373 93 I CB -0.710 37.271 38.000 -0.032 0.000 1.055 93 I HN 0.068 nan 8.210 nan 0.000 0.418 94 I N 0.780 121.298 120.570 -0.087 0.000 2.333 94 I HA -0.127 4.043 4.170 0.000 0.000 0.246 94 I C 2.754 178.788 176.117 -0.138 0.000 1.106 94 I CA 1.246 62.448 61.300 -0.164 0.000 1.411 94 I CB -1.395 36.459 38.000 -0.242 0.000 1.082 94 I HN 0.091 nan 8.210 nan 0.000 0.420 95 A N 0.900 123.666 122.820 -0.091 0.000 1.877 95 A HA -0.216 4.104 4.320 0.000 0.000 0.216 95 A C 2.177 179.728 177.584 -0.054 0.000 1.186 95 A CA 1.446 53.443 52.037 -0.066 0.000 0.620 95 A CB -0.611 18.360 19.000 -0.048 0.000 0.822 95 A HN 0.333 nan 8.150 nan 0.000 0.443 96 K N -1.273 119.098 120.400 -0.049 0.000 2.589 96 K HA -0.013 4.307 4.320 0.000 0.000 0.195 96 K C 1.363 177.942 176.600 -0.036 0.000 1.040 96 K CA 0.911 57.176 56.287 -0.037 0.000 0.950 96 K CB -0.175 32.306 32.500 -0.032 0.000 0.781 96 K HN 0.587 nan 8.250 nan 0.000 0.486 97 M N -0.397 119.174 119.600 -0.049 0.000 3.184 97 M HA 0.080 4.560 4.480 0.000 0.000 0.187 97 M C 1.121 177.395 176.300 -0.043 0.000 1.866 97 M CA 0.213 55.487 55.300 -0.043 0.000 1.505 97 M CB 0.060 32.628 32.600 -0.054 0.000 1.032 97 M HN -0.108 nan 8.290 nan 0.000 0.597 98 K N 0.000 120.359 120.400 -0.068 0.000 2.780 98 K HA 0.000 4.320 4.320 0.000 0.000 0.191 98 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 98 K CB 0.000 32.459 32.500 -0.069 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543