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 1vby_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 0.000 177.302 177.300 0.004 0.000 1.155 4 P CA 0.000 63.101 63.100 0.001 0.000 0.800 4 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 5 E N 0.356 120.563 120.200 0.011 0.000 2.478 5 E HA 0.464 4.815 4.350 0.001 0.000 0.262 5 E C 0.085 176.699 176.600 0.024 0.000 1.243 5 E CA 0.418 56.833 56.400 0.024 0.000 1.039 5 E CB 0.046 29.766 29.700 0.033 0.000 0.983 5 E HN 0.464 nan 8.360 nan 0.000 0.479 6 T N 1.352 115.937 114.554 0.052 0.000 2.932 6 T HA 0.625 4.975 4.350 0.001 0.000 0.289 6 T C -0.156 174.552 174.700 0.013 0.000 1.039 6 T CA -0.892 61.234 62.100 0.042 0.000 1.024 6 T CB 1.047 69.964 68.868 0.082 0.000 1.090 6 T HN 0.452 nan 8.240 nan 0.000 0.496 7 R N 1.382 121.839 120.500 -0.071 0.000 2.500 7 R HA 0.382 4.722 4.340 0.001 0.000 0.275 7 R C -2.614 173.399 176.300 -0.479 0.000 1.051 7 R CA -2.427 53.557 56.100 -0.194 0.000 1.088 7 R CB -0.379 29.839 30.300 -0.136 0.000 1.063 7 R HN 0.379 nan 8.270 nan 0.000 0.511 8 P HA -0.066 nan 4.420 nan 0.000 0.266 8 P C -0.255 176.620 177.300 -0.708 0.000 1.186 8 P CA 0.669 62.904 63.100 -1.441 0.000 0.767 8 P CB 0.462 31.725 31.700 -0.729 0.000 0.820 9 N N 0.674 119.098 118.700 -0.461 0.000 2.591 9 N HA 0.124 4.864 4.740 0.001 0.000 0.263 9 N C 0.498 176.106 175.510 0.162 0.000 1.308 9 N CA -0.442 52.607 53.050 -0.002 0.000 0.837 9 N CB 0.715 39.282 38.487 0.133 0.000 1.548 9 N HN 0.312 nan 8.380 nan 0.000 0.493 10 H N -0.203 118.944 119.070 0.130 0.000 2.421 10 H HA 0.064 4.620 4.556 0.000 0.000 0.298 10 H C 0.109 175.578 175.328 0.234 0.000 1.087 10 H CA 1.470 57.620 56.048 0.170 0.000 1.330 10 H CB 0.329 30.165 29.762 0.124 0.000 1.388 10 H HN 0.284 nan 8.280 nan 0.000 0.526 11 T N 2.055 116.812 114.554 0.339 0.000 2.829 11 T HA 0.425 4.775 4.350 0.001 0.000 0.282 11 T C 0.158 175.008 174.700 0.249 0.000 0.990 11 T CA -0.695 61.565 62.100 0.266 0.000 1.028 11 T CB 1.078 70.099 68.868 0.255 0.000 0.951 11 T HN 0.190 nan 8.240 nan 0.000 0.460 12 I N 1.029 121.682 120.570 0.138 0.000 2.412 12 I HA 0.625 4.795 4.170 0.001 0.000 0.296 12 I C -0.836 175.249 176.117 -0.054 0.000 0.987 12 I CA -1.320 59.990 61.300 0.018 0.000 1.180 12 I CB 1.042 38.979 38.000 -0.106 0.000 1.340 12 I HN 0.560 nan 8.210 nan 0.000 0.455 13 Y N 6.976 127.139 120.300 -0.227 0.000 2.328 13 Y HA 0.752 5.304 4.550 0.003 0.000 0.337 13 Y C -1.076 174.615 175.900 -0.348 0.000 1.008 13 Y CA -0.701 57.123 58.100 -0.459 0.000 1.129 13 Y CB 1.123 39.322 38.460 -0.434 0.000 1.185 13 Y HN 0.552 nan 8.280 nan 0.000 0.476 14 I N 7.632 127.679 120.570 -0.871 0.000 2.509 14 I HA 0.398 4.568 4.170 0.001 0.000 0.293 14 I C -0.820 174.851 176.117 -0.743 0.000 1.020 14 I CA -0.838 60.110 61.300 -0.587 0.000 1.088 14 I CB 1.823 39.625 38.000 -0.329 0.000 1.267 14 I HN 0.781 nan 8.210 nan 0.000 0.430 15 N N 4.540 122.982 118.700 -0.430 0.000 3.278 15 N HA 0.291 5.031 4.740 0.001 0.000 0.307 15 N C -0.201 175.260 175.510 -0.082 0.000 1.551 15 N CA -0.736 52.141 53.050 -0.288 0.000 0.794 15 N CB 1.417 39.765 38.487 -0.231 0.000 1.770 15 N HN 0.773 nan 8.380 nan 0.000 0.612 16 N N -1.170 117.516 118.700 -0.023 0.000 2.776 16 N HA -0.161 4.579 4.740 0.001 0.000 0.250 16 N C -1.195 174.347 175.510 0.053 0.000 1.112 16 N CA 0.071 53.134 53.050 0.022 0.000 0.733 16 N CB -1.006 37.501 38.487 0.032 0.000 1.097 16 N HN 0.489 nan 8.380 nan 0.000 0.558 17 L N 1.039 122.292 121.223 0.050 0.000 2.395 17 L HA 0.227 4.568 4.340 0.001 0.000 0.269 17 L C 1.206 178.122 176.870 0.077 0.000 1.133 17 L CA -0.582 54.332 54.840 0.123 0.000 0.812 17 L CB 0.596 42.728 42.059 0.123 0.000 1.125 17 L HN 0.173 nan 8.230 nan 0.000 0.452 18 N N 1.957 120.707 118.700 0.083 0.000 2.411 18 N HA -0.085 4.655 4.740 0.001 0.000 0.265 18 N C 0.552 176.021 175.510 -0.068 0.000 1.266 18 N CA 0.447 53.488 53.050 -0.014 0.000 0.889 18 N CB 0.755 39.195 38.487 -0.080 0.000 1.069 18 N HN 0.615 nan 8.380 nan 0.000 0.476 19 E N 2.828 123.001 120.200 -0.045 0.000 2.427 19 E HA -0.089 4.262 4.350 0.001 0.000 0.196 19 E C 1.219 177.777 176.600 -0.072 0.000 1.028 19 E CA 0.632 57.005 56.400 -0.046 0.000 0.864 19 E CB 0.106 29.795 29.700 -0.019 0.000 0.813 19 E HN 0.698 nan 8.360 nan 0.000 0.514 20 K N 0.938 121.279 120.400 -0.098 0.000 2.505 20 K HA 0.060 4.380 4.320 0.001 0.000 0.192 20 K C 0.511 177.016 176.600 -0.158 0.000 1.025 20 K CA 0.438 56.664 56.287 -0.102 0.000 1.086 20 K CB -0.186 32.265 32.500 -0.081 0.000 0.840 20 K HN -0.054 nan 8.250 nan 0.000 0.514 21 I N 2.234 122.665 120.570 -0.232 0.000 2.331 21 I HA 0.245 4.415 4.170 0.001 0.000 0.292 21 I C 0.247 176.272 176.117 -0.154 0.000 0.998 21 I CA -1.756 59.365 61.300 -0.298 0.000 1.267 21 I CB 1.126 38.749 38.000 -0.628 0.000 1.386 21 I HN 0.209 nan 8.210 nan 0.000 0.476 22 K N 4.807 125.146 120.400 -0.101 0.000 2.485 22 K HA -0.062 4.258 4.320 0.001 0.000 0.277 22 K C 1.254 177.840 176.600 -0.024 0.000 0.990 22 K CA 0.010 56.269 56.287 -0.047 0.000 0.994 22 K CB 1.117 33.601 32.500 -0.027 0.000 0.906 22 K HN 0.473 nan 8.250 nan 0.000 0.488 23 K N 2.365 122.762 120.400 -0.005 0.000 2.059 23 K HA -0.302 4.018 4.320 0.001 0.000 0.212 23 K C 1.363 177.983 176.600 0.034 0.000 1.050 23 K CA 2.473 58.771 56.287 0.017 0.000 0.927 23 K CB -0.080 32.430 32.500 0.017 0.000 0.714 23 K HN 0.619 nan 8.250 nan 0.000 0.447 24 D N -0.007 120.410 120.400 0.027 0.000 2.117 24 D HA -0.190 4.450 4.640 0.001 0.000 0.197 24 D C 1.936 178.272 176.300 0.061 0.000 0.987 24 D CA 1.488 55.510 54.000 0.037 0.000 0.829 24 D CB 0.084 40.900 40.800 0.025 0.000 0.961 24 D HN 0.409 nan 8.370 nan 0.000 0.460 25 E N -0.705 119.532 120.200 0.062 0.000 2.028 25 E HA -0.169 4.181 4.350 0.001 0.000 0.191 25 E C 2.143 178.846 176.600 0.173 0.000 0.988 25 E CA 0.526 56.988 56.400 0.104 0.000 0.799 25 E CB -0.194 29.555 29.700 0.083 0.000 0.755 25 E HN 0.243 nan 8.360 nan 0.000 0.447 26 L N 1.669 122.975 121.223 0.138 0.000 2.021 26 L HA -0.254 4.086 4.340 0.001 0.000 0.215 26 L C 2.047 179.080 176.870 0.273 0.000 1.074 26 L CA 2.033 57.010 54.840 0.228 0.000 0.760 26 L CB -0.311 41.822 42.059 0.122 0.000 0.889 26 L HN 0.035 nan 8.230 nan 0.000 0.433 27 K N -0.942 119.563 120.400 0.176 0.000 2.057 27 K HA -0.153 4.167 4.320 0.001 0.000 0.207 27 K C 2.088 178.807 176.600 0.199 0.000 1.049 27 K CA 1.274 57.658 56.287 0.163 0.000 0.931 27 K CB -0.197 32.359 32.500 0.094 0.000 0.714 27 K HN 0.241 nan 8.250 nan 0.000 0.440 28 K N 0.834 121.338 120.400 0.175 0.000 1.991 28 K HA -0.100 4.221 4.320 0.001 0.000 0.212 28 K C 2.333 179.087 176.600 0.257 0.000 1.049 28 K CA 1.605 57.996 56.287 0.174 0.000 0.932 28 K CB -0.507 32.072 32.500 0.130 0.000 0.717 28 K HN 0.022 nan 8.250 nan 0.000 0.441 29 S N 1.743 117.628 115.700 0.308 0.000 2.382 29 S HA -0.084 4.386 4.470 0.001 0.000 0.228 29 S C 2.155 177.042 174.600 0.478 0.000 1.027 29 S CA 0.970 59.403 58.200 0.387 0.000 0.991 29 S CB -0.257 63.212 63.200 0.449 0.000 0.823 29 S HN 0.184 nan 8.310 nan 0.000 0.469 30 L N 0.246 121.755 121.223 0.476 0.000 2.056 30 L HA -0.134 4.206 4.340 0.001 0.000 0.207 30 L C 2.488 179.561 176.870 0.339 0.000 1.078 30 L CA 1.544 56.596 54.840 0.354 0.000 0.749 30 L CB -0.511 41.730 42.059 0.302 0.000 0.901 30 L HN 0.350 nan 8.230 nan 0.000 0.433 31 H N -0.171 119.025 119.070 0.209 0.000 2.387 31 H HA -0.151 4.405 4.556 0.000 0.000 0.299 31 H C 2.128 177.542 175.328 0.143 0.000 1.090 31 H CA 1.425 57.571 56.048 0.163 0.000 1.332 31 H CB 0.114 29.940 29.762 0.106 0.000 1.386 31 H HN 0.316 nan 8.280 nan 0.000 0.516 32 A N 0.924 123.866 122.820 0.202 0.000 1.908 32 A HA -0.154 4.166 4.320 0.001 0.000 0.218 32 A C 2.362 179.933 177.584 -0.022 0.000 1.181 32 A CA 1.889 53.987 52.037 0.103 0.000 0.627 32 A CB -0.883 18.198 19.000 0.135 0.000 0.818 32 A HN 0.706 nan 8.150 nan 0.000 0.445 33 I N -6.380 114.144 120.570 -0.076 0.000 3.728 33 I HA 0.268 4.438 4.170 0.001 0.000 0.307 33 I C 1.337 177.208 176.117 -0.410 0.000 1.276 33 I CA 0.607 61.724 61.300 -0.305 0.000 1.285 33 I CB 0.036 37.750 38.000 -0.477 0.000 1.038 33 I HN 0.068 nan 8.210 nan 0.000 0.445 34 F N 1.627 121.564 119.950 -0.021 0.000 2.717 34 F HA 0.148 4.676 4.527 0.001 0.000 0.297 34 F C 2.636 178.537 175.800 0.167 0.000 1.113 34 F CA 0.577 58.687 58.000 0.184 0.000 1.319 34 F CB 0.065 39.161 39.000 0.160 0.000 1.097 34 F HN 0.095 nan 8.300 nan 0.000 0.595 35 S N 0.937 116.641 115.700 0.006 0.000 2.469 35 S HA -0.244 4.226 4.470 0.001 0.000 0.238 35 S C 1.889 176.491 174.600 0.003 0.000 0.998 35 S CA 1.107 59.252 58.200 -0.092 0.000 0.957 35 S CB -0.733 62.262 63.200 -0.342 0.000 0.764 35 S HN 0.564 nan 8.310 nan 0.000 0.514 36 R N -0.064 120.369 120.500 -0.111 0.000 2.276 36 R HA 0.226 4.566 4.340 0.001 0.000 0.203 36 R C 1.005 177.125 176.300 -0.300 0.000 1.017 36 R CA 0.792 56.739 56.100 -0.256 0.000 1.010 36 R CB -0.839 29.195 30.300 -0.443 0.000 0.900 36 R HN 0.422 nan 8.270 nan 0.000 0.469 37 F N 0.752 120.724 119.950 0.038 0.000 2.789 37 F HA 0.393 4.921 4.527 0.002 0.000 0.300 37 F C 1.151 176.894 175.800 -0.095 0.000 1.132 37 F CA 0.717 58.672 58.000 -0.074 0.000 1.404 37 F CB 0.620 39.505 39.000 -0.192 0.000 1.114 37 F HN 0.343 nan 8.300 nan 0.000 0.584 38 G N -0.272 108.657 108.800 0.216 0.000 2.359 38 G HA2 0.021 3.981 3.960 0.001 0.000 0.314 38 G HA3 0.021 3.981 3.960 0.001 0.000 0.314 38 G C -1.495 173.600 174.900 0.324 0.000 1.364 38 G CA -1.185 44.041 45.100 0.211 0.000 0.978 38 G HN -0.020 nan 8.290 nan 0.000 0.615 39 Q N -0.433 119.516 119.800 0.248 0.000 2.300 39 Q HA 0.407 4.747 4.340 0.001 0.000 0.280 39 Q C -0.152 175.999 176.000 0.251 0.000 1.033 39 Q CA 0.181 56.113 55.803 0.214 0.000 0.903 39 Q CB 0.285 29.116 28.738 0.154 0.000 1.195 39 Q HN 0.424 nan 8.270 nan 0.000 0.386 40 I N 5.656 126.322 120.570 0.161 0.000 2.354 40 I HA 0.042 4.212 4.170 0.001 0.000 0.292 40 I C 0.707 176.847 176.117 0.039 0.000 0.989 40 I CA -0.391 60.917 61.300 0.013 0.000 1.188 40 I CB 1.330 39.299 38.000 -0.051 0.000 1.342 40 I HN 0.761 nan 8.210 nan 0.000 0.457 41 L N 3.970 125.192 121.223 -0.001 0.000 2.270 41 L HA 0.155 4.495 4.340 0.001 0.000 0.210 41 L C 0.158 177.022 176.870 -0.010 0.000 1.104 41 L CA 0.911 55.755 54.840 0.007 0.000 0.804 41 L CB -0.088 41.972 42.059 0.002 0.000 0.937 41 L HN 0.665 nan 8.230 nan 0.000 0.450 42 D N -1.957 118.423 120.400 -0.033 0.000 2.807 42 D HA 0.396 5.036 4.640 0.001 0.000 0.279 42 D C -1.545 174.733 176.300 -0.037 0.000 1.247 42 D CA -0.436 53.549 54.000 -0.025 0.000 0.749 42 D CB 1.422 42.208 40.800 -0.022 0.000 1.264 42 D HN -0.169 nan 8.370 nan 0.000 0.421 43 I N 1.696 122.262 120.570 -0.008 0.000 2.512 43 I HA 0.342 4.512 4.170 0.001 0.000 0.287 43 I C -1.114 175.025 176.117 0.037 0.000 1.069 43 I CA -0.833 60.471 61.300 0.008 0.000 1.056 43 I CB 1.637 39.654 38.000 0.030 0.000 1.229 43 I HN 0.181 nan 8.210 nan 0.000 0.429 44 L N 7.399 128.667 121.223 0.076 0.000 2.296 44 L HA 0.623 4.964 4.340 0.001 0.000 0.286 44 L C -0.250 176.703 176.870 0.138 0.000 1.023 44 L CA -0.597 54.288 54.840 0.076 0.000 0.812 44 L CB 1.661 43.728 42.059 0.013 0.000 1.223 44 L HN 0.240 nan 8.230 nan 0.000 0.421 45 V N 1.878 121.847 119.914 0.092 0.000 2.841 45 V HA 0.761 4.881 4.120 0.001 0.000 0.310 45 V C -0.669 175.466 176.094 0.069 0.000 1.090 45 V CA -0.491 61.867 62.300 0.097 0.000 0.930 45 V CB 2.419 34.288 31.823 0.078 0.000 1.014 45 V HN 0.741 nan 8.190 nan 0.000 0.425 46 S N 3.423 119.168 115.700 0.075 0.000 2.575 46 S HA 0.508 4.978 4.470 0.001 0.000 0.278 46 S C 0.110 174.738 174.600 0.046 0.000 1.139 46 S CA -0.727 57.504 58.200 0.052 0.000 0.954 46 S CB 1.595 64.826 63.200 0.052 0.000 1.054 46 S HN 0.687 nan 8.310 nan 0.000 0.483 47 R N 1.936 122.453 120.500 0.029 0.000 2.388 47 R HA 0.136 4.477 4.340 0.001 0.000 0.247 47 R C 0.709 177.022 176.300 0.021 0.000 0.931 47 R CA 0.032 56.144 56.100 0.021 0.000 1.082 47 R CB -0.039 30.266 30.300 0.008 0.000 1.135 47 R HN 0.757 nan 8.270 nan 0.000 0.525 48 S N 0.341 116.058 115.700 0.028 0.000 2.584 48 S HA -0.028 4.442 4.470 0.001 0.000 0.270 48 S C 1.417 176.035 174.600 0.030 0.000 1.346 48 S CA -0.634 57.581 58.200 0.026 0.000 1.018 48 S CB 0.973 64.190 63.200 0.027 0.000 0.899 48 S HN 0.190 nan 8.310 nan 0.000 0.542 49 L N 0.985 122.224 121.223 0.025 0.000 2.051 49 L HA -0.141 4.199 4.340 0.001 0.000 0.214 49 L C 2.348 179.240 176.870 0.037 0.000 1.076 49 L CA 2.229 57.085 54.840 0.026 0.000 0.758 49 L CB -0.823 41.248 42.059 0.021 0.000 0.890 49 L HN 0.949 nan 8.230 nan 0.000 0.433 50 K N -1.950 118.476 120.400 0.044 0.000 2.243 50 K HA -0.005 4.315 4.320 0.001 0.000 0.201 50 K C 1.400 178.051 176.600 0.085 0.000 1.051 50 K CA 0.774 57.097 56.287 0.059 0.000 0.970 50 K CB 0.120 32.653 32.500 0.055 0.000 0.755 50 K HN 0.279 nan 8.250 nan 0.000 0.465 51 M N 1.838 121.489 119.600 0.085 0.000 2.356 51 M HA 0.097 4.577 4.480 0.001 0.000 0.262 51 M C -0.125 176.230 176.300 0.092 0.000 1.097 51 M CA 0.009 55.381 55.300 0.120 0.000 0.991 51 M CB 0.349 33.030 32.600 0.135 0.000 1.450 51 M HN 0.070 nan 8.290 nan 0.000 0.495 52 R N -0.061 120.475 120.500 0.060 0.000 2.738 52 R HA 0.412 4.752 4.340 0.001 0.000 0.268 52 R C 0.894 177.210 176.300 0.027 0.000 1.062 52 R CA 0.789 56.912 56.100 0.037 0.000 1.158 52 R CB -0.172 30.142 30.300 0.024 0.000 1.046 52 R HN 0.295 nan 8.270 nan 0.000 0.493 53 G N 0.515 109.322 108.800 0.011 0.000 2.168 53 G HA2 -0.319 3.642 3.960 0.001 0.000 0.257 53 G HA3 -0.319 3.642 3.960 0.001 0.000 0.257 53 G C -0.399 174.476 174.900 -0.042 0.000 0.997 53 G CA 0.839 45.940 45.100 0.000 0.000 0.708 53 G HN 0.703 nan 8.290 nan 0.000 0.520 54 Q N -1.449 118.315 119.800 -0.060 0.000 2.501 54 Q HA 0.840 5.180 4.340 0.001 0.000 0.288 54 Q C -0.368 175.535 176.000 -0.161 0.000 1.051 54 Q CA -0.384 55.289 55.803 -0.216 0.000 0.788 54 Q CB 2.351 30.963 28.738 -0.210 0.000 1.469 54 Q HN 1.249 nan 8.270 nan 0.000 0.416 55 A N 0.619 123.224 122.820 -0.360 0.000 2.608 55 A HA 0.765 5.086 4.320 0.001 0.000 0.292 55 A C -2.054 175.317 177.584 -0.355 0.000 1.066 55 A CA -0.605 51.347 52.037 -0.142 0.000 0.676 55 A CB 1.068 20.029 19.000 -0.066 0.000 1.277 55 A HN 0.503 nan 8.150 nan 0.000 0.413 56 F N 1.205 121.101 119.950 -0.090 0.000 2.430 56 F HA 0.464 4.991 4.527 -0.001 0.000 0.362 56 F C 0.043 175.767 175.800 -0.127 0.000 1.103 56 F CA -0.657 57.306 58.000 -0.061 0.000 1.045 56 F CB 1.935 40.943 39.000 0.014 0.000 1.276 56 F HN 0.272 nan 8.300 nan 0.000 0.444 57 V N 5.155 124.995 119.914 -0.123 0.000 2.432 57 V HA 0.240 4.360 4.120 0.001 0.000 0.271 57 V C 0.430 176.364 176.094 -0.268 0.000 1.046 57 V CA -0.442 61.677 62.300 -0.301 0.000 0.945 57 V CB 0.934 32.365 31.823 -0.653 0.000 0.992 57 V HN 0.488 nan 8.190 nan 0.000 0.471 58 I N 6.046 126.482 120.570 -0.222 0.000 2.287 58 I HA 0.321 4.491 4.170 0.001 0.000 0.290 58 I C -0.336 175.681 176.117 -0.167 0.000 1.069 58 I CA -0.044 61.194 61.300 -0.102 0.000 1.237 58 I CB 0.251 38.236 38.000 -0.025 0.000 1.418 58 I HN 0.395 nan 8.210 nan 0.000 0.481 59 F N 5.402 125.404 119.950 0.087 0.000 2.399 59 F HA 0.208 4.735 4.527 -0.000 0.000 0.342 59 F C 1.599 177.502 175.800 0.171 0.000 1.106 59 F CA -0.246 57.819 58.000 0.108 0.000 1.196 59 F CB 0.962 40.014 39.000 0.087 0.000 1.163 59 F HN 0.404 nan 8.300 nan 0.000 0.547 60 K N 1.007 121.617 120.400 0.350 0.000 2.097 60 K HA -0.057 4.264 4.320 0.001 0.000 0.205 60 K C -0.314 176.517 176.600 0.386 0.000 1.050 60 K CA 1.301 57.751 56.287 0.270 0.000 0.938 60 K CB 0.143 32.753 32.500 0.184 0.000 0.718 60 K HN 0.660 nan 8.250 nan 0.000 0.442 61 E N 0.286 120.671 120.200 0.307 0.000 2.176 61 E HA 0.080 4.430 4.350 0.001 0.000 0.267 61 E C 0.728 177.345 176.600 0.027 0.000 0.893 61 E CA -0.464 56.035 56.400 0.165 0.000 0.761 61 E CB 2.262 32.018 29.700 0.092 0.000 1.133 61 E HN -0.163 nan 8.360 nan 0.000 0.409 62 V N 2.228 122.016 119.914 -0.209 0.000 2.370 62 V HA -0.342 3.778 4.120 0.001 0.000 0.252 62 V C 2.392 178.428 176.094 -0.096 0.000 1.068 62 V CA 2.575 64.746 62.300 -0.215 0.000 1.061 62 V CB -0.857 30.768 31.823 -0.330 0.000 0.656 62 V HN 0.816 nan 8.190 nan 0.000 0.455 63 S N -0.102 115.547 115.700 -0.085 0.000 2.370 63 S HA -0.247 4.223 4.470 0.001 0.000 0.226 63 S C 2.047 176.570 174.600 -0.128 0.000 1.033 63 S CA 1.853 60.010 58.200 -0.071 0.000 1.011 63 S CB -0.686 62.488 63.200 -0.044 0.000 0.852 63 S HN 0.548 nan 8.310 nan 0.000 0.457 64 S N 2.667 118.258 115.700 -0.181 0.000 2.359 64 S HA 0.023 4.494 4.470 0.001 0.000 0.224 64 S C 2.422 176.556 174.600 -0.778 0.000 1.035 64 S CA 1.164 59.116 58.200 -0.414 0.000 1.018 64 S CB -1.078 61.868 63.200 -0.423 0.000 0.876 64 S HN 0.824 nan 8.310 nan 0.000 0.448 65 A N 1.371 123.844 122.820 -0.578 0.000 1.892 65 A HA -0.175 4.145 4.320 0.001 0.000 0.218 65 A C 2.352 179.762 177.584 -0.290 0.000 1.188 65 A CA 2.285 54.119 52.037 -0.339 0.000 0.631 65 A CB -1.516 17.563 19.000 0.133 0.000 0.822 65 A HN 0.490 nan 8.150 nan 0.000 0.447 66 T N 0.264 114.744 114.554 -0.124 0.000 2.720 66 T HA -0.151 4.199 4.350 0.001 0.000 0.268 66 T C 1.827 176.395 174.700 -0.219 0.000 1.037 66 T CA 1.779 63.833 62.100 -0.077 0.000 1.144 66 T CB -0.486 68.407 68.868 0.040 0.000 0.864 66 T HN 0.608 nan 8.240 nan 0.000 0.444 67 N N 1.365 119.907 118.700 -0.264 0.000 2.058 67 N HA 0.014 4.754 4.740 0.001 0.000 0.191 67 N C 2.069 177.156 175.510 -0.705 0.000 1.037 67 N CA 1.332 54.220 53.050 -0.270 0.000 0.848 67 N CB -0.543 37.926 38.487 -0.029 0.000 1.021 67 N HN 0.389 nan 8.380 nan 0.000 0.422 68 A N 0.340 122.451 122.820 -1.182 0.000 1.978 68 A HA -0.114 4.206 4.320 0.001 0.000 0.220 68 A C 2.048 179.272 177.584 -0.599 0.000 1.170 68 A CA 1.097 52.255 52.037 -1.465 0.000 0.636 68 A CB -0.640 17.880 19.000 -0.800 0.000 0.810 68 A HN 0.289 nan 8.150 nan 0.000 0.448 69 L N -0.431 120.517 121.223 -0.459 0.000 2.044 69 L HA -0.008 4.333 4.340 0.001 0.000 0.205 69 L C 2.320 179.047 176.870 -0.237 0.000 1.075 69 L CA 1.852 56.490 54.840 -0.337 0.000 0.747 69 L CB -0.845 40.922 42.059 -0.487 0.000 0.903 69 L HN 0.338 nan 8.230 nan 0.000 0.435 70 R N -0.694 119.676 120.500 -0.218 0.000 2.066 70 R HA -0.079 4.261 4.340 0.001 0.000 0.232 70 R C 2.190 178.440 176.300 -0.083 0.000 1.131 70 R CA 1.682 57.710 56.100 -0.119 0.000 0.955 70 R CB -0.426 29.826 30.300 -0.080 0.000 0.851 70 R HN 0.455 nan 8.270 nan 0.000 0.432 71 S N 0.462 116.100 115.700 -0.104 0.000 2.371 71 S HA -0.029 4.441 4.470 0.001 0.000 0.224 71 S C 1.739 176.336 174.600 -0.005 0.000 1.029 71 S CA 0.989 59.188 58.200 -0.002 0.000 0.978 71 S CB 0.058 63.364 63.200 0.176 0.000 0.833 71 S HN 0.169 nan 8.310 nan 0.000 0.466 72 M N 1.136 120.689 119.600 -0.077 0.000 2.556 72 M HA 0.263 4.743 4.480 0.001 0.000 0.245 72 M C 0.686 177.017 176.300 0.051 0.000 1.128 72 M CA 0.094 55.359 55.300 -0.059 0.000 1.069 72 M CB -1.389 31.119 32.600 -0.155 0.000 1.469 72 M HN 0.268 nan 8.290 nan 0.000 0.494 73 Q N 1.270 121.080 119.800 0.017 0.000 2.304 73 Q HA 0.277 4.618 4.340 0.001 0.000 0.301 73 Q C 1.230 177.278 176.000 0.079 0.000 1.063 73 Q CA 1.836 57.658 55.803 0.032 0.000 0.947 73 Q CB 0.190 28.923 28.738 -0.007 0.000 1.201 73 Q HN 0.640 nan 8.270 nan 0.000 0.389 74 G N 3.331 112.181 108.800 0.083 0.000 2.245 74 G HA2 -0.357 3.603 3.960 0.001 0.000 0.264 74 G HA3 -0.357 3.603 3.960 0.001 0.000 0.264 74 G C -0.020 174.950 174.900 0.117 0.000 0.985 74 G CA 0.128 45.277 45.100 0.082 0.000 0.625 74 G HN 0.752 nan 8.290 nan 0.000 0.536 75 F N 3.661 123.613 119.950 0.004 0.000 2.593 75 F HA 0.445 4.972 4.527 0.000 0.000 0.393 75 F C -1.574 174.257 175.800 0.052 0.000 1.037 75 F CA -1.508 56.496 58.000 0.007 0.000 1.195 75 F CB 0.564 39.540 39.000 -0.040 0.000 1.034 75 F HN -0.016 nan 8.300 nan 0.000 0.552 76 P HA 0.059 nan 4.420 nan 0.000 0.266 76 P C -1.307 175.769 177.300 -0.373 0.000 1.215 76 P CA 0.445 63.316 63.100 -0.381 0.000 0.763 76 P CB 0.182 31.651 31.700 -0.385 0.000 0.806 77 F N 4.908 124.753 119.950 -0.176 0.000 2.585 77 F HA 0.329 4.856 4.527 0.000 0.000 0.319 77 F C -0.616 175.232 175.800 0.080 0.000 1.165 77 F CA -0.735 57.242 58.000 -0.038 0.000 0.949 77 F CB 0.841 39.945 39.000 0.173 0.000 1.218 77 F HN 0.268 nan 8.300 nan 0.000 0.453 78 Y N 5.644 125.742 120.300 -0.338 0.000 3.305 78 Y HA -0.289 4.262 4.550 0.001 0.000 0.212 78 Y C 0.870 176.699 175.900 -0.117 0.000 1.248 78 Y CA 1.286 59.218 58.100 -0.281 0.000 1.359 78 Y CB -1.521 36.736 38.460 -0.340 0.000 1.407 78 Y HN 0.815 nan 8.280 nan 0.000 0.572 79 D N -2.424 117.981 120.400 0.007 0.000 3.028 79 D HA -0.211 4.429 4.640 0.001 0.000 0.207 79 D C 0.143 176.457 176.300 0.023 0.000 1.100 79 D CA 1.531 55.534 54.000 0.004 0.000 0.995 79 D CB -0.636 40.173 40.800 0.016 0.000 1.108 79 D HN 0.569 nan 8.370 nan 0.000 0.421 80 K N -0.164 120.274 120.400 0.063 0.000 2.469 80 K HA 0.498 4.819 4.320 0.001 0.000 0.254 80 K C -2.965 173.686 176.600 0.084 0.000 0.939 80 K CA -1.707 54.623 56.287 0.070 0.000 0.812 80 K CB 2.800 35.357 32.500 0.094 0.000 1.301 80 K HN -0.263 nan 8.250 nan 0.000 0.433 81 P HA 0.154 nan 4.420 nan 0.000 0.281 81 P C -0.688 176.665 177.300 0.087 0.000 1.286 81 P CA -0.178 62.956 63.100 0.056 0.000 0.772 81 P CB 0.531 32.249 31.700 0.031 0.000 0.862 82 M N 4.078 123.752 119.600 0.124 0.000 2.269 82 M HA 0.047 4.527 4.480 0.001 0.000 0.350 82 M C 0.548 176.888 176.300 0.066 0.000 1.429 82 M CA 0.358 55.726 55.300 0.113 0.000 1.063 82 M CB 0.181 32.868 32.600 0.146 0.000 1.841 82 M HN 0.168 nan 8.290 nan 0.000 0.455 83 R N 6.042 126.559 120.500 0.029 0.000 2.275 83 R HA 0.550 4.890 4.340 0.001 0.000 0.326 83 R C -1.651 174.640 176.300 -0.014 0.000 0.973 83 R CA -0.408 55.702 56.100 0.016 0.000 0.854 83 R CB 0.527 30.843 30.300 0.026 0.000 1.156 83 R HN 0.722 nan 8.270 nan 0.000 0.487 84 I N 3.250 123.807 120.570 -0.021 0.000 2.525 84 I HA 0.386 4.557 4.170 0.001 0.000 0.301 84 I C 0.124 176.205 176.117 -0.059 0.000 0.992 84 I CA -0.717 60.545 61.300 -0.063 0.000 1.162 84 I CB 1.984 39.927 38.000 -0.095 0.000 1.332 84 I HN 0.599 nan 8.210 nan 0.000 0.458 85 Q N 2.714 122.492 119.800 -0.036 0.000 2.687 85 Q HA 0.481 4.821 4.340 0.001 0.000 0.305 85 Q C -1.746 174.215 176.000 -0.064 0.000 1.006 85 Q CA -0.946 54.837 55.803 -0.033 0.000 0.763 85 Q CB 2.588 31.375 28.738 0.082 0.000 1.506 85 Q HN 0.376 nan 8.270 nan 0.000 0.459 86 Y N 0.229 120.542 120.300 0.022 0.000 2.320 86 Y HA 0.493 5.043 4.550 -0.000 0.000 0.324 86 Y C 0.207 176.125 175.900 0.029 0.000 1.190 86 Y CA -0.516 57.599 58.100 0.026 0.000 1.215 86 Y CB 1.302 39.767 38.460 0.008 0.000 1.221 86 Y HN 0.623 nan 8.280 nan 0.000 0.486 87 A N 3.595 126.569 122.820 0.256 0.000 2.454 87 A HA 0.149 4.469 4.320 0.001 0.000 0.260 87 A C 1.193 178.853 177.584 0.127 0.000 1.106 87 A CA -0.477 51.677 52.037 0.196 0.000 0.780 87 A CB 0.141 19.327 19.000 0.310 0.000 1.044 87 A HN 1.015 nan 8.150 nan 0.000 0.498 88 K N 0.637 121.069 120.400 0.054 0.000 2.107 88 K HA -0.165 4.155 4.320 0.001 0.000 0.211 88 K C 1.015 177.640 176.600 0.042 0.000 1.049 88 K CA 2.072 58.376 56.287 0.027 0.000 0.927 88 K CB -0.375 32.123 32.500 -0.003 0.000 0.714 88 K HN 0.927 nan 8.250 nan 0.000 0.452 89 T N -1.655 112.939 114.554 0.067 0.000 2.887 89 T HA 0.279 4.629 4.350 0.001 0.000 0.292 89 T C -0.910 173.835 174.700 0.075 0.000 1.087 89 T CA -1.239 60.893 62.100 0.054 0.000 1.009 89 T CB 1.938 70.824 68.868 0.031 0.000 1.203 89 T HN -0.200 nan 8.240 nan 0.000 0.518 90 D N 1.509 121.942 120.400 0.056 0.000 2.372 90 D HA 0.437 5.078 4.640 0.001 0.000 0.243 90 D C 0.014 176.331 176.300 0.029 0.000 1.121 90 D CA 0.181 54.216 54.000 0.060 0.000 0.898 90 D CB 0.819 41.645 40.800 0.042 0.000 1.202 90 D HN 0.534 nan 8.370 nan 0.000 0.428 91 S N 1.271 116.986 115.700 0.026 0.000 2.565 91 S HA 0.049 4.519 4.470 0.001 0.000 0.274 91 S C 0.751 175.329 174.600 -0.037 0.000 1.309 91 S CA -0.796 57.394 58.200 -0.016 0.000 1.043 91 S CB 1.067 64.264 63.200 -0.005 0.000 0.939 91 S HN 0.335 nan 8.310 nan 0.000 0.504 92 D N 2.319 122.689 120.400 -0.050 0.000 2.157 92 D HA -0.175 4.466 4.640 0.001 0.000 0.191 92 D C 2.071 178.343 176.300 -0.047 0.000 1.004 92 D CA 1.192 55.164 54.000 -0.046 0.000 0.854 92 D CB -0.313 40.458 40.800 -0.048 0.000 0.936 92 D HN 0.573 nan 8.370 nan 0.000 0.446 93 I N -0.222 120.318 120.570 -0.050 0.000 2.236 93 I HA -0.240 3.930 4.170 0.001 0.000 0.249 93 I C 2.172 178.245 176.117 -0.072 0.000 1.102 93 I CA 1.204 62.474 61.300 -0.051 0.000 1.365 93 I CB -1.194 36.778 38.000 -0.045 0.000 1.051 93 I HN 0.021 nan 8.210 nan 0.000 0.420 94 I N 1.570 122.084 120.570 -0.094 0.000 2.400 94 I HA -0.042 4.128 4.170 0.001 0.000 0.248 94 I C 2.975 179.028 176.117 -0.106 0.000 1.109 94 I CA 1.210 62.413 61.300 -0.161 0.000 1.425 94 I CB -1.352 36.506 38.000 -0.238 0.000 1.094 94 I HN 0.174 nan 8.210 nan 0.000 0.425 95 A N 1.369 124.152 122.820 -0.063 0.000 1.873 95 A HA -0.239 4.081 4.320 0.001 0.000 0.218 95 A C 1.936 179.498 177.584 -0.036 0.000 1.193 95 A CA 1.589 53.603 52.037 -0.038 0.000 0.629 95 A CB -0.807 18.177 19.000 -0.028 0.000 0.826 95 A HN 0.401 nan 8.150 nan 0.000 0.447 96 K N -1.029 119.348 120.400 -0.038 0.000 2.809 96 K HA 0.040 4.360 4.320 0.001 0.000 0.224 96 K C 0.498 177.080 176.600 -0.030 0.000 0.946 96 K CA 0.630 56.898 56.287 -0.031 0.000 1.059 96 K CB -0.400 32.083 32.500 -0.030 0.000 0.877 96 K HN 0.648 nan 8.250 nan 0.000 0.478 97 M N -1.312 118.267 119.600 -0.035 0.000 1.705 97 M HA 0.069 4.549 4.480 0.001 0.000 0.230 97 M C 0.541 176.829 176.300 -0.020 0.000 2.136 97 M CA -0.116 55.167 55.300 -0.029 0.000 0.802 97 M CB 0.077 32.651 32.600 -0.044 0.000 1.938 97 M HN -0.088 nan 8.290 nan 0.000 0.642 98 K N 0.000 120.383 120.400 -0.028 0.000 2.780 98 K HA 0.000 4.320 4.320 0.001 0.000 0.191 98 K CA 0.000 56.289 56.287 0.003 0.000 0.838 98 K CB 0.000 32.524 32.500 0.040 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543