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 3fgv_1_B DATA FIRST_RESID 13 DATA SEQUENCE REVVIVKSTP QRGKFNAFAE LVGKLVSETR DFPGCLGAYL XLAPERNEQV DATA SEQUENCE VXHIWETPDA LEAYLTWRAD RGDFLEINEY LEVEQDFKTY QLA 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.389 176.300 0.148 0.000 0.893 13 R CA 0.000 56.173 56.100 0.122 0.000 0.921 13 R CB 0.000 30.357 30.300 0.095 0.000 0.687 14 E N 1.562 121.890 120.200 0.215 0.000 2.244 14 E HA 0.635 4.987 4.350 0.004 0.000 0.266 14 E C -1.318 175.475 176.600 0.321 0.000 0.914 14 E CA -0.893 55.653 56.400 0.244 0.000 0.794 14 E CB 2.318 32.156 29.700 0.229 0.000 1.210 14 E HN 0.237 nan 8.360 nan 0.000 0.414 15 V N 3.028 123.118 119.914 0.293 0.000 2.656 15 V HA 0.404 4.527 4.120 0.004 0.000 0.307 15 V C -0.626 175.639 176.094 0.285 0.000 1.051 15 V CA -0.832 61.637 62.300 0.282 0.000 0.893 15 V CB 1.867 33.781 31.823 0.150 0.000 0.999 15 V HN 0.480 nan 8.190 nan 0.000 0.426 16 V N 5.512 125.543 119.914 0.194 0.000 2.513 16 V HA 0.561 4.683 4.120 0.004 0.000 0.299 16 V C -0.352 175.613 176.094 -0.215 0.000 1.035 16 V CA -0.449 61.803 62.300 -0.079 0.000 0.889 16 V CB 1.891 33.599 31.823 -0.192 0.000 0.988 16 V HN 0.676 nan 8.190 nan 0.000 0.440 17 I N 4.625 125.108 120.570 -0.146 0.000 2.418 17 I HA 0.532 4.704 4.170 0.004 0.000 0.287 17 I C -0.910 175.107 176.117 -0.167 0.000 1.008 17 I CA -0.757 60.473 61.300 -0.117 0.000 1.104 17 I CB 2.052 40.066 38.000 0.024 0.000 1.264 17 I HN 0.258 nan 8.210 nan 0.000 0.438 18 V N 6.464 126.300 119.914 -0.130 0.000 2.444 18 V HA 0.375 4.498 4.120 0.004 0.000 0.294 18 V C -0.236 175.892 176.094 0.056 0.000 1.022 18 V CA -0.887 61.400 62.300 -0.021 0.000 0.850 18 V CB 1.731 33.591 31.823 0.062 0.000 0.992 18 V HN 0.627 nan 8.190 nan 0.000 0.426 19 K N 2.940 123.384 120.400 0.075 0.000 2.235 19 K HA 0.691 5.014 4.320 0.004 0.000 0.266 19 K C -0.564 176.076 176.600 0.067 0.000 0.980 19 K CA -0.347 55.977 56.287 0.063 0.000 0.849 19 K CB 1.883 34.414 32.500 0.051 0.000 1.098 19 K HN 0.603 nan 8.250 nan 0.000 0.445 20 S N 1.194 116.907 115.700 0.021 0.000 2.503 20 S HA 0.374 4.846 4.470 0.004 0.000 0.301 20 S C -0.531 173.957 174.600 -0.186 0.000 1.087 20 S CA -0.712 57.448 58.200 -0.066 0.000 1.042 20 S CB 1.719 64.850 63.200 -0.115 0.000 1.043 20 S HN 0.449 nan 8.310 nan 0.000 0.489 21 T N 4.639 119.091 114.554 -0.171 0.000 2.977 21 T HA 0.395 4.748 4.350 0.004 0.000 0.346 21 T C -2.713 171.881 174.700 -0.177 0.000 1.140 21 T CA -1.331 60.693 62.100 -0.126 0.000 1.040 21 T CB 1.029 69.879 68.868 -0.030 0.000 1.046 21 T HN 0.243 nan 8.240 nan 0.000 0.494 22 P HA 0.152 nan 4.420 nan 0.000 0.272 22 P C 0.068 177.382 177.300 0.023 0.000 1.223 22 P CA -0.438 62.558 63.100 -0.174 0.000 0.784 22 P CB 0.514 32.093 31.700 -0.202 0.000 0.923 23 Q N 1.501 121.351 119.800 0.083 0.000 2.428 23 Q HA 0.040 4.382 4.340 0.004 0.000 0.276 23 Q C 0.408 176.457 176.000 0.083 0.000 1.059 23 Q CA 0.187 56.033 55.803 0.072 0.000 0.923 23 Q CB 0.303 29.078 28.738 0.060 0.000 1.283 23 Q HN 0.256 nan 8.270 nan 0.000 0.447 24 R N 0.574 121.110 120.500 0.059 0.000 2.590 24 R HA 0.095 4.438 4.340 0.004 0.000 0.274 24 R C 0.941 177.281 176.300 0.067 0.000 1.061 24 R CA 0.932 57.069 56.100 0.061 0.000 1.081 24 R CB 0.207 30.529 30.300 0.038 0.000 0.984 24 R HN 1.068 nan 8.270 nan 0.000 0.448 25 G N 2.092 110.943 108.800 0.085 0.000 2.179 25 G HA2 -0.327 3.636 3.960 0.004 0.000 0.260 25 G HA3 -0.327 3.636 3.960 0.004 0.000 0.260 25 G C 0.509 175.488 174.900 0.131 0.000 0.977 25 G CA 0.424 45.578 45.100 0.090 0.000 0.641 25 G HN 0.587 nan 8.290 nan 0.000 0.533 26 K N -0.744 119.761 120.400 0.174 0.000 2.478 26 K HA 0.387 4.710 4.320 0.004 0.000 0.205 26 K C 1.409 178.184 176.600 0.291 0.000 1.033 26 K CA -0.441 55.991 56.287 0.241 0.000 1.091 26 K CB 0.262 32.916 32.500 0.258 0.000 0.844 26 K HN 0.259 nan 8.250 nan 0.000 0.507 27 F N 2.792 122.816 119.950 0.124 0.000 2.075 27 F HA -0.216 4.313 4.527 0.003 0.000 0.297 27 F C 1.739 177.626 175.800 0.145 0.000 1.113 27 F CA 1.729 59.789 58.000 0.100 0.000 1.218 27 F CB 0.082 39.107 39.000 0.041 0.000 0.984 27 F HN 0.084 nan 8.300 nan 0.000 0.472 28 N N 0.578 119.465 118.700 0.313 0.000 2.188 28 N HA -0.122 4.620 4.740 0.004 0.000 0.184 28 N C 1.975 177.547 175.510 0.102 0.000 1.018 28 N CA 1.267 54.437 53.050 0.198 0.000 0.858 28 N CB -0.704 37.907 38.487 0.208 0.000 0.989 28 N HN 0.406 nan 8.380 nan 0.000 0.426 29 A N 0.798 123.704 122.820 0.144 0.000 1.902 29 A HA -0.131 4.191 4.320 0.004 0.000 0.217 29 A C 2.101 179.679 177.584 -0.009 0.000 1.181 29 A CA 0.906 53.016 52.037 0.121 0.000 0.623 29 A CB -0.980 18.189 19.000 0.280 0.000 0.818 29 A HN 0.297 nan 8.150 nan 0.000 0.443 30 F N 0.762 120.645 119.950 -0.111 0.000 2.102 30 F HA -0.101 4.430 4.527 0.007 0.000 0.298 30 F C 2.578 178.207 175.800 -0.284 0.000 1.105 30 F CA 1.363 59.206 58.000 -0.261 0.000 1.239 30 F CB -0.190 38.705 39.000 -0.174 0.000 0.991 30 F HN 0.268 nan 8.300 nan 0.000 0.474 31 A N 0.051 122.869 122.820 -0.005 0.000 1.908 31 A HA -0.230 4.093 4.320 0.004 0.000 0.218 31 A C 2.099 179.634 177.584 -0.081 0.000 1.181 31 A CA 2.005 54.007 52.037 -0.058 0.000 0.627 31 A CB -0.849 18.094 19.000 -0.096 0.000 0.818 31 A HN 0.563 nan 8.150 nan 0.000 0.445 32 E N -0.296 119.848 120.200 -0.093 0.000 2.047 32 E HA -0.135 4.218 4.350 0.004 0.000 0.191 32 E C 2.040 178.530 176.600 -0.184 0.000 0.987 32 E CA 1.085 57.422 56.400 -0.103 0.000 0.799 32 E CB -0.285 29.372 29.700 -0.072 0.000 0.752 32 E HN 0.631 nan 8.360 nan 0.000 0.449 33 L N 0.488 121.523 121.223 -0.313 0.000 1.994 33 L HA -0.153 4.189 4.340 0.004 0.000 0.208 33 L C 2.614 179.241 176.870 -0.405 0.000 1.071 33 L CA 0.771 55.353 54.840 -0.430 0.000 0.745 33 L CB -0.400 41.224 42.059 -0.726 0.000 0.892 33 L HN 0.071 nan 8.230 nan 0.000 0.431 34 V N 0.121 119.772 119.914 -0.438 0.000 2.667 34 V HA -0.129 3.994 4.120 0.004 0.000 0.252 34 V C 2.360 178.372 176.094 -0.136 0.000 1.065 34 V CA 1.758 63.877 62.300 -0.302 0.000 1.083 34 V CB -0.281 31.407 31.823 -0.226 0.000 0.692 34 V HN 0.540 nan 8.190 nan 0.000 0.468 35 G N -0.623 108.111 108.800 -0.109 0.000 2.440 35 G HA2 -0.336 3.626 3.960 0.004 0.000 0.218 35 G HA3 -0.336 3.626 3.960 0.004 0.000 0.218 35 G C 1.617 176.479 174.900 -0.063 0.000 1.154 35 G CA 1.124 46.191 45.100 -0.055 0.000 0.767 35 G HN 0.522 nan 8.290 nan 0.000 0.552 36 K N -0.037 120.298 120.400 -0.108 0.000 2.057 36 K HA 0.076 4.398 4.320 0.004 0.000 0.207 36 K C 2.518 179.052 176.600 -0.111 0.000 1.049 36 K CA 0.748 56.973 56.287 -0.102 0.000 0.931 36 K CB -0.264 32.157 32.500 -0.131 0.000 0.714 36 K HN 0.330 nan 8.250 nan 0.000 0.440 37 L N 0.519 121.619 121.223 -0.205 0.000 2.083 37 L HA -0.179 4.164 4.340 0.004 0.000 0.209 37 L C 2.315 179.220 176.870 0.059 0.000 1.083 37 L CA 0.773 55.453 54.840 -0.267 0.000 0.752 37 L CB -0.410 41.365 42.059 -0.472 0.000 0.899 37 L HN 0.044 nan 8.230 nan 0.000 0.433 38 V N -0.897 119.055 119.914 0.063 0.000 2.407 38 V HA -0.285 3.837 4.120 0.004 0.000 0.248 38 V C 2.721 178.858 176.094 0.072 0.000 1.055 38 V CA 1.988 64.356 62.300 0.113 0.000 1.049 38 V CB -0.319 31.554 31.823 0.083 0.000 0.662 38 V HN 0.492 nan 8.190 nan 0.000 0.455 39 S N -0.275 115.448 115.700 0.038 0.000 2.368 39 S HA -0.243 4.229 4.470 0.004 0.000 0.225 39 S C 1.938 176.591 174.600 0.088 0.000 1.030 39 S CA 1.934 60.151 58.200 0.029 0.000 0.999 39 S CB -0.263 62.944 63.200 0.010 0.000 0.844 39 S HN 0.734 nan 8.310 nan 0.000 0.459 40 E N -0.026 120.274 120.200 0.166 0.000 2.110 40 E HA -0.099 4.254 4.350 0.004 0.000 0.193 40 E C 2.152 179.005 176.600 0.421 0.000 0.988 40 E CA 1.664 58.262 56.400 0.330 0.000 0.804 40 E CB -0.334 29.644 29.700 0.464 0.000 0.745 40 E HN 0.549 nan 8.360 nan 0.000 0.458 41 T N 0.772 115.561 114.554 0.391 0.000 2.737 41 T HA -0.152 4.201 4.350 0.004 0.000 0.265 41 T C 1.819 176.497 174.700 -0.037 0.000 1.038 41 T CA 1.062 63.280 62.100 0.196 0.000 1.144 41 T CB -0.163 68.738 68.868 0.055 0.000 0.866 41 T HN 0.118 nan 8.240 nan 0.000 0.434 42 R N 1.011 121.478 120.500 -0.055 0.000 2.127 42 R HA -0.139 4.204 4.340 0.004 0.000 0.238 42 R C 1.141 177.380 176.300 -0.102 0.000 1.134 42 R CA 1.641 57.656 56.100 -0.143 0.000 0.975 42 R CB -0.157 30.067 30.300 -0.125 0.000 0.865 42 R HN 0.273 nan 8.270 nan 0.000 0.447 43 D N -0.678 119.714 120.400 -0.013 0.000 2.340 43 D HA -0.054 4.589 4.640 0.004 0.000 0.220 43 D C -0.178 176.103 176.300 -0.031 0.000 1.039 43 D CA 0.247 54.233 54.000 -0.022 0.000 0.866 43 D CB -0.071 40.732 40.800 0.005 0.000 0.913 43 D HN 0.086 nan 8.370 nan 0.000 0.523 44 F N 1.964 121.847 119.950 -0.111 0.000 2.484 44 F HA 0.228 4.758 4.527 0.005 0.000 0.360 44 F C -1.964 173.794 175.800 -0.071 0.000 1.101 44 F CA -2.357 55.580 58.000 -0.105 0.000 1.251 44 F CB 0.737 39.754 39.000 0.028 0.000 1.132 44 F HN -0.258 nan 8.300 nan 0.000 0.570 45 P HA 0.182 nan 4.420 nan 0.000 0.263 45 P C 0.326 177.721 177.300 0.159 0.000 1.195 45 P CA 1.236 64.246 63.100 -0.151 0.000 0.762 45 P CB 0.523 32.048 31.700 -0.290 0.000 0.799 46 G N 2.115 110.979 108.800 0.107 0.000 2.194 46 G HA2 -0.251 3.711 3.960 0.004 0.000 0.236 46 G HA3 -0.251 3.711 3.960 0.004 0.000 0.236 46 G C 0.310 175.244 174.900 0.056 0.000 0.987 46 G CA -0.143 45.063 45.100 0.177 0.000 0.635 46 G HN 0.750 nan 8.290 nan 0.000 0.520 47 C N 1.993 121.173 119.300 -0.201 0.000 2.555 47 C HA 0.627 5.089 4.460 0.004 0.000 0.385 47 C C 2.139 176.860 174.990 -0.448 0.000 1.296 47 C CA -0.064 58.469 59.018 -0.808 0.000 1.757 47 C CB -0.952 26.226 27.740 -0.937 0.000 2.445 47 C HN 0.404 nan 8.230 nan 0.000 0.571 48 L N 5.397 126.371 121.223 -0.415 0.000 2.509 48 L HA 0.323 4.666 4.340 0.004 0.000 0.222 48 L C 1.342 178.081 176.870 -0.219 0.000 1.123 48 L CA 0.682 55.385 54.840 -0.228 0.000 0.856 48 L CB -0.494 41.484 42.059 -0.135 0.000 0.985 48 L HN 0.943 nan 8.230 nan 0.000 0.456 49 G N -0.515 108.095 108.800 -0.316 0.000 2.404 49 G HA2 0.569 4.532 3.960 0.004 0.000 0.298 49 G HA3 0.569 4.532 3.960 0.004 0.000 0.298 49 G C -2.080 172.584 174.900 -0.393 0.000 1.577 49 G CA 0.030 44.928 45.100 -0.336 0.000 0.847 49 G HN 0.017 nan 8.290 nan 0.000 0.598 50 A N 0.350 122.824 122.820 -0.577 0.000 2.486 50 A HA 0.920 5.243 4.320 0.004 0.000 0.300 50 A C -1.796 175.438 177.584 -0.582 0.000 1.048 50 A CA -0.713 51.114 52.037 -0.349 0.000 0.696 50 A CB 1.386 20.300 19.000 -0.143 0.000 1.278 50 A HN 1.150 nan 8.150 nan 0.000 0.405 51 Y N 0.961 121.279 120.300 0.030 0.000 2.457 51 Y HA 0.637 5.189 4.550 0.004 0.000 0.343 51 Y C -0.259 175.663 175.900 0.037 0.000 0.994 51 Y CA -0.761 57.349 58.100 0.017 0.000 1.031 51 Y CB 2.133 40.589 38.460 -0.008 0.000 1.246 51 Y HN 0.772 nan 8.280 nan 0.000 0.449 55 A N 2.837 125.798 122.820 0.235 0.000 3.082 55 A HA 0.636 4.958 4.320 0.004 0.000 0.328 55 A C -1.988 175.550 177.584 -0.077 0.000 1.089 55 A CA -1.132 50.950 52.037 0.075 0.000 0.802 55 A CB 0.376 19.405 19.000 0.048 0.000 1.138 55 A HN 0.467 nan 8.150 nan 0.000 0.474 56 P HA -0.249 nan 4.420 nan 0.000 0.216 56 P C 1.222 178.198 177.300 -0.541 0.000 1.150 56 P CA 1.712 64.221 63.100 -0.985 0.000 0.843 56 P CB 0.234 31.500 31.700 -0.723 0.000 0.787 57 E N 0.969 121.007 120.200 -0.271 0.000 2.268 57 E HA -0.168 4.185 4.350 0.004 0.000 0.195 57 E C 1.594 178.120 176.600 -0.123 0.000 0.995 57 E CA 0.949 57.247 56.400 -0.169 0.000 0.836 57 E CB -0.585 29.052 29.700 -0.105 0.000 0.763 57 E HN 0.316 nan 8.360 nan 0.000 0.491 58 R N 0.458 120.895 120.500 -0.105 0.000 2.334 58 R HA 0.080 4.423 4.340 0.004 0.000 0.216 58 R C 0.160 176.442 176.300 -0.030 0.000 0.905 58 R CA 0.301 56.372 56.100 -0.050 0.000 1.064 58 R CB -0.324 29.965 30.300 -0.018 0.000 1.046 58 R HN 0.065 nan 8.270 nan 0.000 0.508 59 N N 2.415 121.070 118.700 -0.075 0.000 2.714 59 N HA -0.202 4.541 4.740 0.004 0.000 0.252 59 N C -1.396 174.213 175.510 0.164 0.000 1.014 59 N CA 0.882 53.956 53.050 0.040 0.000 0.735 59 N CB -0.704 37.802 38.487 0.032 0.000 0.924 59 N HN 0.402 nan 8.380 nan 0.000 0.540 60 E N 0.401 120.738 120.200 0.228 0.000 2.234 60 E HA 0.361 4.714 4.350 0.004 0.000 0.266 60 E C -0.741 175.980 176.600 0.202 0.000 0.877 60 E CA -0.621 55.867 56.400 0.145 0.000 0.758 60 E CB 1.400 31.147 29.700 0.078 0.000 1.170 60 E HN 0.271 nan 8.360 nan 0.000 0.415 61 Q N 1.388 121.211 119.800 0.037 0.000 2.356 61 Q HA 0.567 4.910 4.340 0.004 0.000 0.270 61 Q C -1.172 174.852 176.000 0.041 0.000 1.058 61 Q CA -0.879 54.937 55.803 0.020 0.000 0.802 61 Q CB 3.006 31.679 28.738 -0.108 0.000 1.303 61 Q HN 0.219 nan 8.270 nan 0.000 0.444 62 V N 2.389 122.343 119.914 0.066 0.000 2.588 62 V HA 0.498 4.620 4.120 0.004 0.000 0.304 62 V C -0.226 175.914 176.094 0.076 0.000 1.042 62 V CA -0.635 61.700 62.300 0.059 0.000 0.877 62 V CB 1.852 33.696 31.823 0.035 0.000 0.996 62 V HN 0.562 nan 8.190 nan 0.000 0.425 66 I N 1.179 121.619 120.570 -0.216 0.000 2.441 66 I HA 0.405 4.578 4.170 0.004 0.000 0.295 66 I C -1.045 174.715 176.117 -0.595 0.000 0.994 66 I CA -0.463 60.723 61.300 -0.190 0.000 1.144 66 I CB 1.344 39.305 38.000 -0.065 0.000 1.314 66 I HN 0.452 nan 8.210 nan 0.000 0.445 67 W N 4.137 125.479 121.300 0.070 0.000 2.739 67 W HA 0.429 5.091 4.660 0.004 0.000 0.331 67 W C 1.052 177.603 176.519 0.052 0.000 1.049 67 W CA -0.443 56.934 57.345 0.054 0.000 1.234 67 W CB 1.289 30.790 29.460 0.067 0.000 1.404 67 W HN 0.508 nan 8.180 nan 0.000 0.477 68 E N 0.655 120.981 120.200 0.210 0.000 2.085 68 E HA -0.137 4.215 4.350 0.004 0.000 0.194 68 E C 0.746 177.441 176.600 0.158 0.000 0.994 68 E CA 1.526 58.010 56.400 0.139 0.000 0.801 68 E CB 0.240 30.004 29.700 0.107 0.000 0.743 68 E HN 0.468 nan 8.360 nan 0.000 0.453 69 T N -4.026 110.654 114.554 0.210 0.000 2.883 69 T HA 0.251 4.603 4.350 0.004 0.000 0.301 69 T C -2.607 172.195 174.700 0.169 0.000 1.158 69 T CA -1.888 60.308 62.100 0.160 0.000 1.007 69 T CB 2.039 70.979 68.868 0.121 0.000 1.186 69 T HN -0.337 nan 8.240 nan 0.000 0.499 70 P HA -0.040 nan 4.420 nan 0.000 0.218 70 P C 0.989 178.308 177.300 0.032 0.000 1.148 70 P CA 0.930 64.067 63.100 0.063 0.000 0.822 70 P CB 0.052 31.781 31.700 0.049 0.000 0.784 71 D N -0.483 119.951 120.400 0.058 0.000 2.144 71 D HA -0.115 4.528 4.640 0.004 0.000 0.200 71 D C 1.960 178.304 176.300 0.073 0.000 0.978 71 D CA 1.471 55.502 54.000 0.052 0.000 0.833 71 D CB -0.418 40.417 40.800 0.060 0.000 0.961 71 D HN 0.105 nan 8.370 nan 0.000 0.470 72 A N 1.284 124.187 122.820 0.138 0.000 1.873 72 A HA -0.138 4.184 4.320 0.004 0.000 0.215 72 A C 2.187 179.761 177.584 -0.017 0.000 1.186 72 A CA 0.868 53.051 52.037 0.243 0.000 0.616 72 A CB -0.702 18.556 19.000 0.430 0.000 0.823 72 A HN 0.206 nan 8.150 nan 0.000 0.442 73 L N -0.005 121.062 121.223 -0.259 0.000 2.012 73 L HA -0.173 4.170 4.340 0.004 0.000 0.210 73 L C 2.240 178.824 176.870 -0.476 0.000 1.073 73 L CA 2.906 57.216 54.840 -0.884 0.000 0.748 73 L CB -0.722 40.924 42.059 -0.689 0.000 0.891 73 L HN 0.455 nan 8.230 nan 0.000 0.431 74 E N -0.153 119.913 120.200 -0.224 0.000 2.106 74 E HA -0.122 4.230 4.350 0.004 0.000 0.192 74 E C 2.082 178.606 176.600 -0.126 0.000 0.984 74 E CA 1.406 57.716 56.400 -0.150 0.000 0.806 74 E CB -0.399 29.254 29.700 -0.078 0.000 0.750 74 E HN 0.558 nan 8.360 nan 0.000 0.458 75 A N -0.134 122.653 122.820 -0.055 0.000 1.902 75 A HA -0.200 4.123 4.320 0.004 0.000 0.217 75 A C 2.259 179.805 177.584 -0.063 0.000 1.181 75 A CA 1.667 53.741 52.037 0.061 0.000 0.623 75 A CB -1.112 18.041 19.000 0.255 0.000 0.818 75 A HN 0.541 nan 8.150 nan 0.000 0.443 76 Y N 0.623 120.520 120.300 -0.671 0.000 2.145 76 Y HA -0.165 4.387 4.550 0.004 0.000 0.286 76 Y C 1.885 177.496 175.900 -0.482 0.000 1.145 76 Y CA 1.892 59.297 58.100 -1.159 0.000 1.148 76 Y CB -0.380 37.164 38.460 -1.525 0.000 0.981 76 Y HN 0.204 nan 8.280 nan 0.000 0.507 77 L N -0.742 120.139 121.223 -0.571 0.000 2.083 77 L HA -0.214 4.129 4.340 0.004 0.000 0.209 77 L C 2.338 178.973 176.870 -0.391 0.000 1.083 77 L CA 1.766 56.288 54.840 -0.529 0.000 0.752 77 L CB -0.926 40.946 42.059 -0.311 0.000 0.899 77 L HN 0.223 nan 8.230 nan 0.000 0.433 78 T N -1.314 113.099 114.554 -0.235 0.000 2.737 78 T HA -0.233 4.120 4.350 0.004 0.000 0.265 78 T C 1.361 176.006 174.700 -0.092 0.000 1.038 78 T CA 1.417 63.437 62.100 -0.132 0.000 1.144 78 T CB -0.361 68.478 68.868 -0.048 0.000 0.866 78 T HN 0.524 nan 8.240 nan 0.000 0.434 79 W N 3.442 124.600 121.300 -0.237 0.000 2.358 79 W HA -0.158 4.504 4.660 0.004 0.000 0.303 79 W C 2.373 178.739 176.519 -0.255 0.000 1.208 79 W CA 1.311 58.569 57.345 -0.145 0.000 1.274 79 W CB -0.177 29.305 29.460 0.036 0.000 1.138 79 W HN 0.206 nan 8.180 nan 0.000 0.515 80 R N 0.163 120.271 120.500 -0.653 0.000 2.240 80 R HA 0.210 4.553 4.340 0.004 0.000 0.203 80 R C 2.010 177.919 176.300 -0.651 0.000 1.011 80 R CA 1.066 56.513 56.100 -1.088 0.000 1.007 80 R CB -1.010 28.273 30.300 -1.696 0.000 0.911 80 R HN 0.092 nan 8.270 nan 0.000 0.468 81 A N 1.816 124.368 122.820 -0.447 0.000 1.908 81 A HA -0.168 4.155 4.320 0.004 0.000 0.218 81 A C 1.159 178.618 177.584 -0.210 0.000 1.181 81 A CA 1.819 53.682 52.037 -0.291 0.000 0.627 81 A CB -0.238 18.627 19.000 -0.225 0.000 0.818 81 A HN 0.369 nan 8.150 nan 0.000 0.445 82 D N -1.133 119.141 120.400 -0.211 0.000 2.395 82 D HA 0.126 4.768 4.640 0.004 0.000 0.213 82 D C 0.175 176.387 176.300 -0.147 0.000 1.110 82 D CA -0.043 53.870 54.000 -0.146 0.000 0.835 82 D CB 0.105 40.836 40.800 -0.116 0.000 0.965 82 D HN 0.361 nan 8.370 nan 0.000 0.505 83 R N 0.211 120.588 120.500 -0.205 0.000 2.389 83 R HA 0.287 4.630 4.340 0.004 0.000 0.295 83 R C 1.571 177.834 176.300 -0.061 0.000 1.075 83 R CA -0.100 55.901 56.100 -0.165 0.000 1.005 83 R CB 0.995 31.145 30.300 -0.249 0.000 0.987 83 R HN -0.025 nan 8.270 nan 0.000 0.452 84 G N 2.727 111.495 108.800 -0.054 0.000 2.442 84 G HA2 -0.333 3.630 3.960 0.004 0.000 0.219 84 G HA3 -0.333 3.630 3.960 0.004 0.000 0.219 84 G C 0.943 175.817 174.900 -0.043 0.000 1.141 84 G CA 1.127 46.206 45.100 -0.036 0.000 0.763 84 G HN 0.774 nan 8.290 nan 0.000 0.554 85 D N 0.690 121.051 120.400 -0.066 0.000 2.097 85 D HA -0.134 4.508 4.640 0.004 0.000 0.195 85 D C 2.034 178.195 176.300 -0.232 0.000 0.989 85 D CA 0.781 54.687 54.000 -0.157 0.000 0.827 85 D CB -0.948 39.732 40.800 -0.200 0.000 0.966 85 D HN 0.358 nan 8.370 nan 0.000 0.456 86 F N 0.476 120.340 119.950 -0.144 0.000 2.186 86 F HA 0.098 4.627 4.527 0.003 0.000 0.299 86 F C 2.488 178.229 175.800 -0.098 0.000 1.090 86 F CA 0.666 58.590 58.000 -0.127 0.000 1.307 86 F CB -0.308 38.590 39.000 -0.172 0.000 1.019 86 F HN -0.091 nan 8.300 nan 0.000 0.489 87 L N -0.250 121.014 121.223 0.069 0.000 2.275 87 L HA -0.170 4.172 4.340 0.004 0.000 0.215 87 L C 2.297 179.182 176.870 0.026 0.000 1.119 87 L CA 0.984 55.845 54.840 0.034 0.000 0.790 87 L CB -0.563 41.500 42.059 0.007 0.000 0.919 87 L HN 0.189 nan 8.230 nan 0.000 0.443 88 E N 0.720 120.916 120.200 -0.006 0.000 2.209 88 E HA -0.241 4.112 4.350 0.004 0.000 0.196 88 E C 2.182 178.823 176.600 0.068 0.000 0.993 88 E CA 0.775 57.189 56.400 0.022 0.000 0.819 88 E CB 0.163 29.841 29.700 -0.036 0.000 0.745 88 E HN 0.379 nan 8.360 nan 0.000 0.477 89 I N 2.061 122.616 120.570 -0.025 0.000 2.315 89 I HA -0.290 3.883 4.170 0.004 0.000 0.251 89 I C 1.617 177.857 176.117 0.204 0.000 1.125 89 I CA 1.110 62.404 61.300 -0.011 0.000 1.392 89 I CB -1.112 36.863 38.000 -0.042 0.000 1.065 89 I HN 0.236 nan 8.210 nan 0.000 0.424 90 N N 1.100 119.893 118.700 0.155 0.000 2.289 90 N HA -0.193 4.549 4.740 0.004 0.000 0.184 90 N C 1.549 177.142 175.510 0.138 0.000 1.016 90 N CA 0.963 54.098 53.050 0.141 0.000 0.872 90 N CB -0.241 38.295 38.487 0.083 0.000 0.973 90 N HN 0.395 nan 8.380 nan 0.000 0.433 91 E N -0.839 119.457 120.200 0.160 0.000 2.482 91 E HA 0.012 4.364 4.350 0.004 0.000 0.196 91 E C 0.505 177.038 176.600 -0.111 0.000 1.047 91 E CA 0.409 56.819 56.400 0.017 0.000 0.869 91 E CB -0.017 29.654 29.700 -0.048 0.000 0.836 91 E HN 0.494 nan 8.360 nan 0.000 0.520 92 Y N -1.170 119.200 120.300 0.117 0.000 2.426 92 Y HA 0.312 4.864 4.550 0.003 0.000 0.249 92 Y C 0.341 176.401 175.900 0.267 0.000 1.103 92 Y CA -0.287 57.941 58.100 0.214 0.000 1.256 92 Y CB 0.715 39.341 38.460 0.277 0.000 1.208 92 Y HN -0.130 nan 8.280 nan 0.000 0.519 93 L N 0.479 121.914 121.223 0.354 0.000 2.307 93 L HA 0.239 4.581 4.340 0.004 0.000 0.282 93 L C 1.315 178.255 176.870 0.117 0.000 1.051 93 L CA -0.086 54.892 54.840 0.229 0.000 0.804 93 L CB 1.792 43.994 42.059 0.238 0.000 1.197 93 L HN 0.091 nan 8.230 nan 0.000 0.431 94 E N 1.543 121.783 120.200 0.066 0.000 2.046 94 E HA -0.073 4.280 4.350 0.004 0.000 0.190 94 E C 0.047 176.674 176.600 0.044 0.000 0.982 94 E CA 0.810 57.236 56.400 0.044 0.000 0.800 94 E CB 0.544 30.261 29.700 0.027 0.000 0.756 94 E HN 0.481 nan 8.360 nan 0.000 0.449 95 V N -2.244 117.698 119.914 0.048 0.000 3.160 95 V HA 0.372 4.494 4.120 0.004 0.000 0.310 95 V C -0.401 175.732 176.094 0.065 0.000 1.181 95 V CA -1.204 61.124 62.300 0.048 0.000 1.047 95 V CB 1.541 33.386 31.823 0.037 0.000 1.068 95 V HN 0.046 nan 8.190 nan 0.000 0.441 96 E N 0.850 121.087 120.200 0.062 0.000 2.442 96 E HA 0.075 4.428 4.350 0.004 0.000 0.262 96 E C -0.088 176.568 176.600 0.094 0.000 1.004 96 E CA 0.007 56.452 56.400 0.076 0.000 0.928 96 E CB 0.497 30.231 29.700 0.057 0.000 0.937 96 E HN 0.726 nan 8.360 nan 0.000 0.446 97 Q N 2.230 122.107 119.800 0.128 0.000 2.361 97 Q HA -0.045 4.297 4.340 0.004 0.000 0.276 97 Q C -0.436 175.657 176.000 0.156 0.000 1.022 97 Q CA 0.301 56.198 55.803 0.156 0.000 0.898 97 Q CB 0.522 29.393 28.738 0.221 0.000 1.246 97 Q HN 0.406 nan 8.270 nan 0.000 0.410 98 D N 2.335 122.821 120.400 0.143 0.000 2.380 98 D HA 0.139 4.782 4.640 0.004 0.000 0.230 98 D C -1.642 174.774 176.300 0.193 0.000 1.154 98 D CA -0.310 53.776 54.000 0.142 0.000 0.859 98 D CB 0.143 41.000 40.800 0.095 0.000 1.045 98 D HN 0.272 nan 8.370 nan 0.000 0.495 99 F N 3.848 123.830 119.950 0.054 0.000 2.426 99 F HA 0.438 4.966 4.527 0.002 0.000 0.348 99 F C -0.580 175.235 175.800 0.026 0.000 1.124 99 F CA -0.618 57.417 58.000 0.060 0.000 1.008 99 F CB 0.906 39.940 39.000 0.056 0.000 1.139 99 F HN 0.091 nan 8.300 nan 0.000 0.452 100 K N 3.674 124.060 120.400 -0.022 0.000 2.422 100 K HA 0.482 4.805 4.320 0.004 0.000 0.251 100 K C -0.923 175.549 176.600 -0.214 0.000 0.933 100 K CA -0.957 55.289 56.287 -0.069 0.000 0.798 100 K CB 2.318 34.754 32.500 -0.107 0.000 1.238 100 K HN 0.662 nan 8.250 nan 0.000 0.428 101 T N -0.862 113.545 114.554 -0.246 0.000 2.888 101 T HA 0.629 4.982 4.350 0.004 0.000 0.284 101 T C -0.782 173.675 174.700 -0.405 0.000 1.017 101 T CA -0.602 61.410 62.100 -0.147 0.000 1.022 101 T CB 0.562 69.452 68.868 0.037 0.000 1.013 101 T HN 0.400 nan 8.240 nan 0.000 0.465 102 Y N -0.289 120.039 120.300 0.046 0.000 2.581 102 Y HA 0.500 5.052 4.550 0.003 0.000 0.345 102 Y C 0.104 176.037 175.900 0.055 0.000 1.036 102 Y CA -1.284 56.841 58.100 0.041 0.000 1.042 102 Y CB 2.165 40.639 38.460 0.023 0.000 1.289 102 Y HN 0.757 nan 8.280 nan 0.000 0.471 103 Q N 1.854 121.782 119.800 0.212 0.000 2.267 103 Q HA 0.408 4.750 4.340 0.004 0.000 0.255 103 Q C -1.358 174.723 176.000 0.135 0.000 0.923 103 Q CA -0.872 55.018 55.803 0.146 0.000 0.925 103 Q CB 1.046 29.844 28.738 0.100 0.000 1.195 103 Q HN 0.684 nan 8.270 nan 0.000 0.417 104 L N 4.042 125.331 121.223 0.109 0.000 2.361 104 L HA 0.424 4.767 4.340 0.004 0.000 0.278 104 L C -0.472 176.429 176.870 0.051 0.000 1.113 104 L CA 0.441 55.323 54.840 0.070 0.000 0.849 104 L CB 0.486 42.585 42.059 0.067 0.000 1.155 104 L HN 0.788 nan 8.230 nan 0.000 0.452 105 A N 0.000 122.840 122.820 0.033 0.000 2.254 105 A HA 0.000 4.323 4.320 0.004 0.000 0.244 105 A CA 0.000 52.052 52.037 0.025 0.000 0.836 105 A CB 0.000 19.010 19.000 0.017 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486