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 1yyv_1_B DATA FIRST_RESID 12 DATA SEQUENCE EGNLFAEQCP SREVLKHVTS RWGVLILVAL RDGTHRFSDL RRXXGGVSEX DATA SEQUENCE XLAQSLQALE QDGFLNRVSY PVVPPHVEYS LTPLGEQVSD XVAALADWIE DATA SEQUENCE LNLPQVLAQR ER 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.612 176.600 0.019 0.000 1.382 12 E CA 0.000 56.411 56.400 0.018 0.000 0.976 12 E CB 0.000 29.711 29.700 0.018 0.000 0.812 13 G N 0.736 109.550 108.800 0.022 0.000 2.462 13 G HA2 0.534 4.495 3.960 0.001 0.000 0.319 13 G HA3 0.534 4.495 3.960 0.001 0.000 0.319 13 G C -0.743 174.178 174.900 0.034 0.000 1.171 13 G CA -0.433 44.680 45.100 0.022 0.000 0.920 13 G HN 0.330 nan 8.290 nan 0.000 0.499 14 N N 0.835 119.557 118.700 0.038 0.000 2.581 14 N HA 0.184 4.924 4.740 0.001 0.000 0.279 14 N C 0.896 176.441 175.510 0.058 0.000 1.124 14 N CA -0.584 52.510 53.050 0.074 0.000 0.833 14 N CB 1.227 39.766 38.487 0.085 0.000 1.338 14 N HN 0.243 nan 8.380 nan 0.000 0.533 15 L N 1.801 123.036 121.223 0.020 0.000 2.275 15 L HA 0.013 4.353 4.340 0.001 0.000 0.215 15 L C 1.094 177.848 176.870 -0.194 0.000 1.119 15 L CA 1.030 55.801 54.840 -0.114 0.000 0.790 15 L CB -0.337 41.598 42.059 -0.206 0.000 0.919 15 L HN 0.493 nan 8.230 nan 0.000 0.443 16 F N 0.423 120.363 119.950 -0.016 0.000 2.325 16 F HA 0.007 4.534 4.527 0.000 0.000 0.299 16 F C 1.759 177.551 175.800 -0.013 0.000 1.090 16 F CA 0.167 58.158 58.000 -0.015 0.000 1.392 16 F CB -0.381 38.610 39.000 -0.014 0.000 1.053 16 F HN -0.061 nan 8.300 nan 0.000 0.521 17 A N 0.964 123.861 122.820 0.128 0.000 2.409 17 A HA 0.141 4.462 4.320 0.001 0.000 0.267 17 A C 1.305 178.905 177.584 0.026 0.000 1.127 17 A CA -0.413 51.665 52.037 0.069 0.000 0.795 17 A CB 0.022 19.055 19.000 0.054 0.000 1.061 17 A HN 0.557 nan 8.150 nan 0.000 0.502 18 E N 1.899 122.111 120.200 0.021 0.000 2.160 18 E HA -0.216 4.134 4.350 0.001 0.000 0.195 18 E C 0.460 177.057 176.600 -0.006 0.000 0.991 18 E CA 1.033 57.434 56.400 0.002 0.000 0.810 18 E CB -0.039 29.663 29.700 0.004 0.000 0.742 18 E HN 0.650 nan 8.360 nan 0.000 0.466 19 Q N 0.328 120.128 119.800 0.000 0.000 2.222 19 Q HA 0.131 4.472 4.340 0.001 0.000 0.206 19 Q C -0.434 175.562 176.000 -0.007 0.000 0.877 19 Q CA -0.104 55.697 55.803 -0.004 0.000 0.958 19 Q CB 0.045 28.784 28.738 0.001 0.000 1.075 19 Q HN 0.242 nan 8.270 nan 0.000 0.483 20 C N 2.783 122.077 119.300 -0.010 0.000 2.499 20 C HA 0.247 4.707 4.460 0.001 0.000 0.386 20 C C -0.799 174.177 174.990 -0.023 0.000 1.293 20 C CA -1.640 57.372 59.018 -0.010 0.000 1.884 20 C CB 0.409 28.147 27.740 -0.004 0.000 2.509 20 C HN 0.318 nan 8.230 nan 0.000 0.566 21 P HA -0.139 nan 4.420 nan 0.000 0.221 21 P C 1.545 178.821 177.300 -0.039 0.000 1.145 21 P CA 1.955 65.038 63.100 -0.028 0.000 0.795 21 P CB -0.117 31.574 31.700 -0.015 0.000 0.775 22 S N 0.400 116.084 115.700 -0.028 0.000 2.400 22 S HA -0.189 4.281 4.470 0.001 0.000 0.232 22 S C 2.071 176.636 174.600 -0.058 0.000 1.025 22 S CA 0.817 59.001 58.200 -0.028 0.000 0.993 22 S CB -0.965 62.226 63.200 -0.015 0.000 0.808 22 S HN 0.141 nan 8.310 nan 0.000 0.478 23 R N 0.931 121.387 120.500 -0.073 0.000 2.096 23 R HA -0.004 4.336 4.340 0.001 0.000 0.235 23 R C 2.623 178.843 176.300 -0.134 0.000 1.127 23 R CA 1.539 57.581 56.100 -0.095 0.000 0.968 23 R CB -0.324 29.924 30.300 -0.085 0.000 0.861 23 R HN 0.623 nan 8.270 nan 0.000 0.440 24 E N 0.385 120.487 120.200 -0.163 0.000 2.047 24 E HA -0.149 4.201 4.350 0.001 0.000 0.191 24 E C 2.127 178.391 176.600 -0.560 0.000 0.987 24 E CA 1.537 57.750 56.400 -0.313 0.000 0.799 24 E CB 0.121 29.686 29.700 -0.224 0.000 0.752 24 E HN 0.247 nan 8.360 nan 0.000 0.449 25 V N 0.079 119.824 119.914 -0.283 0.000 2.407 25 V HA -0.220 3.901 4.120 0.001 0.000 0.248 25 V C 2.369 178.439 176.094 -0.040 0.000 1.055 25 V CA 1.622 63.860 62.300 -0.105 0.000 1.049 25 V CB -0.700 31.174 31.823 0.085 0.000 0.662 25 V HN 0.217 nan 8.190 nan 0.000 0.455 26 L N 0.700 121.881 121.223 -0.070 0.000 2.017 26 L HA -0.142 4.198 4.340 0.001 0.000 0.208 26 L C 2.666 179.503 176.870 -0.054 0.000 1.073 26 L CA 2.692 57.500 54.840 -0.054 0.000 0.745 26 L CB -0.875 41.140 42.059 -0.072 0.000 0.894 26 L HN 0.404 nan 8.230 nan 0.000 0.432 27 K N -1.289 119.051 120.400 -0.099 0.000 2.074 27 K HA -0.250 4.071 4.320 0.001 0.000 0.209 27 K C 2.025 178.664 176.600 0.065 0.000 1.048 27 K CA 2.184 58.439 56.287 -0.052 0.000 0.926 27 K CB -0.290 32.156 32.500 -0.090 0.000 0.713 27 K HN 0.643 nan 8.250 nan 0.000 0.444 28 H N -1.153 117.942 119.070 0.041 0.000 2.395 28 H HA -0.067 4.490 4.556 0.001 0.000 0.299 28 H C 1.904 177.264 175.328 0.054 0.000 1.070 28 H CA 1.102 57.191 56.048 0.068 0.000 1.356 28 H CB 0.311 30.146 29.762 0.121 0.000 1.401 28 H HN 0.173 nan 8.280 nan 0.000 0.524 29 V N -2.657 117.344 119.914 0.145 0.000 3.608 29 V HA 0.080 4.200 4.120 0.001 0.000 0.269 29 V C 1.348 177.434 176.094 -0.013 0.000 1.245 29 V CA 1.322 63.637 62.300 0.025 0.000 1.138 29 V CB 0.585 32.351 31.823 -0.096 0.000 0.841 29 V HN 0.178 nan 8.190 nan 0.000 0.451 30 T N 0.518 115.071 114.554 -0.001 0.000 3.004 30 T HA 0.239 4.589 4.350 0.001 0.000 0.266 30 T C 0.898 175.571 174.700 -0.045 0.000 0.986 30 T CA 0.689 62.769 62.100 -0.034 0.000 0.902 30 T CB -0.076 68.766 68.868 -0.044 0.000 1.118 30 T HN 0.817 nan 8.240 nan 0.000 0.522 31 S N 0.763 116.450 115.700 -0.022 0.000 2.576 31 S HA 0.223 4.694 4.470 0.001 0.000 0.272 31 S C 1.261 175.780 174.600 -0.133 0.000 1.352 31 S CA -0.409 57.751 58.200 -0.066 0.000 1.021 31 S CB 1.137 64.335 63.200 -0.004 0.000 0.887 31 S HN 0.425 nan 8.310 nan 0.000 0.542 32 R N 1.111 121.425 120.500 -0.309 0.000 2.096 32 R HA -0.118 4.222 4.340 0.001 0.000 0.240 32 R C 1.848 177.967 176.300 -0.303 0.000 1.139 32 R CA 2.373 58.190 56.100 -0.472 0.000 0.952 32 R CB -0.415 29.302 30.300 -0.973 0.000 0.854 32 R HN 0.901 nan 8.270 nan 0.000 0.436 33 W N -1.065 120.215 121.300 -0.034 0.000 2.418 33 W HA 0.132 4.792 4.660 0.000 0.000 0.292 33 W C 2.312 178.792 176.519 -0.065 0.000 1.213 33 W CA 0.142 57.454 57.345 -0.056 0.000 1.283 33 W CB -0.437 28.988 29.460 -0.058 0.000 1.119 33 W HN 0.286 nan 8.180 nan 0.000 0.542 34 G N 0.689 109.577 108.800 0.148 0.000 2.418 34 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 34 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 34 G C 1.441 176.353 174.900 0.021 0.000 1.158 34 G CA 1.458 46.601 45.100 0.071 0.000 0.771 34 G HN 0.112 nan 8.290 nan 0.000 0.545 35 V N 0.581 120.498 119.914 0.004 0.000 2.295 35 V HA -0.123 3.998 4.120 0.001 0.000 0.246 35 V C 2.858 178.948 176.094 -0.008 0.000 1.049 35 V CA 1.282 63.570 62.300 -0.021 0.000 1.024 35 V CB -0.378 31.422 31.823 -0.038 0.000 0.648 35 V HN 0.223 nan 8.190 nan 0.000 0.447 36 L N -0.690 120.552 121.223 0.031 0.000 2.056 36 L HA -0.092 4.248 4.340 0.001 0.000 0.207 36 L C 2.166 179.023 176.870 -0.022 0.000 1.078 36 L CA 1.729 56.591 54.840 0.035 0.000 0.749 36 L CB -0.855 41.283 42.059 0.132 0.000 0.901 36 L HN 0.236 nan 8.230 nan 0.000 0.433 37 I N -1.118 119.435 120.570 -0.028 0.000 2.163 37 I HA -0.348 3.822 4.170 0.001 0.000 0.243 37 I C 2.357 178.417 176.117 -0.096 0.000 1.085 37 I CA 1.308 62.550 61.300 -0.097 0.000 1.347 37 I CB -0.347 37.590 38.000 -0.104 0.000 1.044 37 I HN 0.185 nan 8.210 nan 0.000 0.408 38 L N -0.269 120.915 121.223 -0.065 0.000 2.093 38 L HA -0.170 4.170 4.340 0.001 0.000 0.208 38 L C 2.544 179.376 176.870 -0.064 0.000 1.085 38 L CA 0.873 55.671 54.840 -0.070 0.000 0.755 38 L CB -0.554 41.450 42.059 -0.093 0.000 0.904 38 L HN 0.095 nan 8.230 nan 0.000 0.435 39 V N 0.016 119.897 119.914 -0.055 0.000 2.307 39 V HA -0.241 3.879 4.120 0.001 0.000 0.245 39 V C 2.759 178.817 176.094 -0.060 0.000 1.045 39 V CA 1.729 64.004 62.300 -0.042 0.000 1.024 39 V CB -0.829 30.979 31.823 -0.024 0.000 0.651 39 V HN 0.460 nan 8.190 nan 0.000 0.449 40 A N -0.302 122.453 122.820 -0.109 0.000 1.940 40 A HA -0.147 4.174 4.320 0.001 0.000 0.219 40 A C 2.146 179.552 177.584 -0.296 0.000 1.176 40 A CA 1.658 53.574 52.037 -0.202 0.000 0.631 40 A CB -0.543 18.268 19.000 -0.315 0.000 0.814 40 A HN 0.514 nan 8.150 nan 0.000 0.446 41 L N -1.232 119.843 121.223 -0.247 0.000 2.478 41 L HA -0.050 4.291 4.340 0.001 0.000 0.223 41 L C 2.528 179.406 176.870 0.012 0.000 1.140 41 L CA 0.381 55.142 54.840 -0.131 0.000 0.842 41 L CB -0.351 41.674 42.059 -0.057 0.000 0.953 41 L HN 0.382 nan 8.230 nan 0.000 0.452 42 R N 0.101 120.601 120.500 0.001 0.000 2.152 42 R HA -0.157 4.183 4.340 0.001 0.000 0.232 42 R C 1.394 177.731 176.300 0.062 0.000 1.117 42 R CA 1.332 57.449 56.100 0.029 0.000 0.981 42 R CB -0.210 30.098 30.300 0.013 0.000 0.870 42 R HN 0.316 nan 8.270 nan 0.000 0.451 43 D N -0.724 119.736 120.400 0.099 0.000 2.269 43 D HA 0.068 4.708 4.640 0.001 0.000 0.208 43 D C 0.849 177.240 176.300 0.151 0.000 0.963 43 D CA 1.304 55.386 54.000 0.136 0.000 0.864 43 D CB 0.345 41.268 40.800 0.205 0.000 0.936 43 D HN 0.399 nan 8.370 nan 0.000 0.505 44 G N -1.438 107.476 108.800 0.189 0.000 2.334 44 G HA2 -0.062 3.899 3.960 0.001 0.000 0.315 44 G HA3 -0.062 3.899 3.960 0.001 0.000 0.315 44 G C -0.651 174.423 174.900 0.290 0.000 1.284 44 G CA -0.685 44.518 45.100 0.172 0.000 0.985 44 G HN -0.073 nan 8.290 nan 0.000 0.504 45 T N 1.464 116.142 114.554 0.207 0.000 2.908 45 T HA 0.458 4.808 4.350 0.001 0.000 0.301 45 T C -0.165 174.704 174.700 0.282 0.000 1.019 45 T CA 0.817 63.060 62.100 0.239 0.000 1.152 45 T CB 0.159 69.119 68.868 0.153 0.000 0.966 45 T HN 0.592 nan 8.240 nan 0.000 0.540 46 H N 1.271 120.427 119.070 0.144 0.000 2.572 46 H HA 0.451 5.008 4.556 0.001 0.000 0.359 46 H C 0.391 175.849 175.328 0.218 0.000 1.134 46 H CA -0.809 55.323 56.048 0.140 0.000 1.187 46 H CB 0.999 30.826 29.762 0.108 0.000 1.597 46 H HN 0.447 nan 8.280 nan 0.000 0.524 47 R N 1.349 122.013 120.500 0.272 0.000 2.738 47 R HA -0.001 4.339 4.340 0.001 0.000 0.268 47 R C 0.847 177.382 176.300 0.392 0.000 1.062 47 R CA -0.108 56.188 56.100 0.327 0.000 1.158 47 R CB 0.533 30.949 30.300 0.194 0.000 1.046 47 R HN 0.629 nan 8.270 nan 0.000 0.493 48 F N 1.716 121.854 119.950 0.313 0.000 2.120 48 F HA -0.307 4.221 4.527 0.001 0.000 0.300 48 F C 2.368 178.238 175.800 0.116 0.000 1.095 48 F CA 2.260 60.402 58.000 0.236 0.000 1.249 48 F CB -0.051 39.099 39.000 0.250 0.000 0.995 48 F HN 0.612 nan 8.300 nan 0.000 0.480 49 S N -0.628 115.290 115.700 0.364 0.000 2.402 49 S HA -0.174 4.296 4.470 0.001 0.000 0.229 49 S C 1.642 176.285 174.600 0.072 0.000 1.021 49 S CA 1.212 59.536 58.200 0.206 0.000 0.974 49 S CB -0.633 62.671 63.200 0.174 0.000 0.800 49 S HN 0.457 nan 8.310 nan 0.000 0.484 50 D N 1.998 122.449 120.400 0.085 0.000 2.123 50 D HA 0.064 4.704 4.640 0.001 0.000 0.200 50 D C 2.045 178.398 176.300 0.088 0.000 0.976 50 D CA 0.776 54.821 54.000 0.075 0.000 0.831 50 D CB -0.424 40.417 40.800 0.069 0.000 0.974 50 D HN 0.362 nan 8.370 nan 0.000 0.469 51 L N 0.665 121.919 121.223 0.052 0.000 1.989 51 L HA -0.164 4.176 4.340 0.001 0.000 0.211 51 L C 2.746 179.510 176.870 -0.177 0.000 1.071 51 L CA 1.149 55.936 54.840 -0.089 0.000 0.749 51 L CB -0.368 41.554 42.059 -0.228 0.000 0.890 51 L HN -0.036 nan 8.230 nan 0.000 0.431 52 R N 0.873 121.214 120.500 -0.265 0.000 2.091 52 R HA -0.158 4.182 4.340 0.001 0.000 0.238 52 R C 1.316 177.535 176.300 -0.135 0.000 1.136 52 R CA 1.055 56.996 56.100 -0.265 0.000 0.959 52 R CB -0.083 30.076 30.300 -0.235 0.000 0.856 52 R HN 0.432 nan 8.270 nan 0.000 0.437 57 G N -0.054 108.793 108.800 0.079 0.000 2.195 57 G HA2 -0.030 3.931 3.960 0.001 0.000 0.224 57 G HA3 -0.030 3.931 3.960 0.001 0.000 0.224 57 G C 0.636 175.524 174.900 -0.019 0.000 0.990 57 G CA 0.454 45.633 45.100 0.132 0.000 0.639 57 G HN 1.847 nan 8.290 nan 0.000 0.514 58 V N 2.752 122.408 119.914 -0.431 0.000 2.637 58 V HA 0.572 4.693 4.120 0.001 0.000 0.296 58 V C 1.146 176.984 176.094 -0.426 0.000 1.046 58 V CA 0.582 62.348 62.300 -0.889 0.000 1.066 58 V CB 1.363 32.358 31.823 -1.380 0.000 0.968 58 V HN 1.132 nan 8.190 nan 0.000 0.483 59 S N 5.000 120.495 115.700 -0.342 0.000 2.652 59 S HA 0.466 4.937 4.470 0.001 0.000 0.270 59 S C 0.069 174.578 174.600 -0.151 0.000 1.243 59 S CA -0.729 57.372 58.200 -0.164 0.000 0.999 59 S CB 1.067 64.223 63.200 -0.073 0.000 0.973 59 S HN 0.800 nan 8.310 nan 0.000 0.544 64 A N 0.206 123.103 122.820 0.130 0.000 1.908 64 A HA -0.240 4.080 4.320 0.001 0.000 0.218 64 A C 1.962 179.590 177.584 0.073 0.000 1.181 64 A CA 2.330 54.488 52.037 0.202 0.000 0.627 64 A CB -0.596 18.517 19.000 0.188 0.000 0.818 64 A HN 0.688 nan 8.150 nan 0.000 0.445 65 Q N -0.310 119.515 119.800 0.041 0.000 2.050 65 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 65 Q C 2.501 178.497 176.000 -0.005 0.000 0.980 65 Q CA 1.909 57.726 55.803 0.022 0.000 0.840 65 Q CB -0.184 28.577 28.738 0.038 0.000 0.898 65 Q HN 0.703 nan 8.270 nan 0.000 0.424 66 S N 0.947 116.651 115.700 0.006 0.000 2.382 66 S HA -0.118 4.353 4.470 0.001 0.000 0.228 66 S C 1.960 176.531 174.600 -0.049 0.000 1.027 66 S CA 0.915 59.113 58.200 -0.004 0.000 0.991 66 S CB -0.248 62.993 63.200 0.069 0.000 0.823 66 S HN 0.243 nan 8.310 nan 0.000 0.469 67 L N 1.377 122.550 121.223 -0.083 0.000 2.046 67 L HA -0.182 4.159 4.340 0.001 0.000 0.208 67 L C 2.900 179.758 176.870 -0.020 0.000 1.077 67 L CA 1.512 56.269 54.840 -0.138 0.000 0.747 67 L CB -0.569 41.302 42.059 -0.314 0.000 0.896 67 L HN 0.377 nan 8.230 nan 0.000 0.432 68 Q N 0.128 119.934 119.800 0.010 0.000 2.061 68 Q HA -0.266 4.074 4.340 0.001 0.000 0.204 68 Q C 2.256 178.232 176.000 -0.039 0.000 0.984 68 Q CA 2.110 57.923 55.803 0.017 0.000 0.846 68 Q CB -0.130 28.618 28.738 0.017 0.000 0.902 68 Q HN 0.506 nan 8.270 nan 0.000 0.421 69 A N 0.671 123.419 122.820 -0.120 0.000 1.902 69 A HA -0.136 4.184 4.320 0.001 0.000 0.217 69 A C 2.068 179.576 177.584 -0.126 0.000 1.181 69 A CA 1.350 53.222 52.037 -0.275 0.000 0.623 69 A CB -0.702 17.894 19.000 -0.674 0.000 0.818 69 A HN 0.469 nan 8.150 nan 0.000 0.443 70 L N -0.805 120.415 121.223 -0.005 0.000 2.141 70 L HA -0.167 4.174 4.340 0.001 0.000 0.209 70 L C 2.626 179.565 176.870 0.115 0.000 1.094 70 L CA 1.685 56.630 54.840 0.174 0.000 0.763 70 L CB -0.489 41.689 42.059 0.198 0.000 0.908 70 L HN 0.605 nan 8.230 nan 0.000 0.437 71 E N 0.475 120.718 120.200 0.072 0.000 2.072 71 E HA -0.289 4.061 4.350 0.001 0.000 0.190 71 E C 2.183 178.775 176.600 -0.013 0.000 0.982 71 E CA 1.122 57.562 56.400 0.066 0.000 0.803 71 E CB 0.081 29.856 29.700 0.125 0.000 0.755 71 E HN 0.390 nan 8.360 nan 0.000 0.453 72 Q N 0.811 120.595 119.800 -0.028 0.000 2.226 72 Q HA -0.169 4.171 4.340 0.001 0.000 0.204 72 Q C 1.172 177.107 176.000 -0.109 0.000 0.975 72 Q CA 1.972 57.745 55.803 -0.050 0.000 0.866 72 Q CB 0.041 28.761 28.738 -0.031 0.000 0.915 72 Q HN 0.250 nan 8.270 nan 0.000 0.440 73 D N -1.197 119.092 120.400 -0.184 0.000 2.347 73 D HA 0.081 4.721 4.640 0.001 0.000 0.215 73 D C 0.939 176.844 176.300 -0.657 0.000 0.976 73 D CA 1.140 54.887 54.000 -0.421 0.000 0.884 73 D CB 0.305 40.740 40.800 -0.608 0.000 0.915 73 D HN 0.480 nan 8.370 nan 0.000 0.526 74 G N -0.090 108.458 108.800 -0.421 0.000 2.163 74 G HA2 -0.265 3.695 3.960 0.001 0.000 0.213 74 G HA3 -0.265 3.695 3.960 0.001 0.000 0.213 74 G C 0.623 175.440 174.900 -0.139 0.000 0.991 74 G CA -0.135 44.796 45.100 -0.282 0.000 0.653 74 G HN 0.228 nan 8.290 nan 0.000 0.518 75 F N -0.423 119.556 119.950 0.048 0.000 2.698 75 F HA 0.586 5.113 4.527 0.001 0.000 0.295 75 F C 0.893 176.727 175.800 0.057 0.000 1.124 75 F CA -0.378 57.650 58.000 0.046 0.000 1.426 75 F CB 0.325 39.350 39.000 0.042 0.000 1.120 75 F HN 0.096 nan 8.300 nan 0.000 0.583 76 L N -0.198 121.155 121.223 0.217 0.000 2.431 76 L HA 0.319 4.659 4.340 0.001 0.000 0.266 76 L C -0.665 176.303 176.870 0.162 0.000 0.978 76 L CA -1.247 53.715 54.840 0.204 0.000 0.822 76 L CB 1.759 43.963 42.059 0.242 0.000 1.310 76 L HN -0.125 nan 8.230 nan 0.000 0.409 77 N N 2.210 120.999 118.700 0.149 0.000 2.455 77 N HA 0.496 5.236 4.740 0.001 0.000 0.280 77 N C -0.616 174.931 175.510 0.062 0.000 1.055 77 N CA -0.615 52.488 53.050 0.088 0.000 0.961 77 N CB 1.294 39.818 38.487 0.061 0.000 1.121 77 N HN 0.358 nan 8.380 nan 0.000 0.476 78 R N 2.745 123.226 120.500 -0.030 0.000 2.387 78 R HA 0.424 4.765 4.340 0.001 0.000 0.314 78 R C -1.571 174.589 176.300 -0.234 0.000 0.958 78 R CA -0.540 55.410 56.100 -0.250 0.000 0.846 78 R CB 0.814 30.990 30.300 -0.207 0.000 1.147 78 R HN 0.286 nan 8.270 nan 0.000 0.447 79 V N 3.396 123.140 119.914 -0.283 0.000 2.384 79 V HA 0.269 4.389 4.120 0.001 0.000 0.287 79 V C -0.119 175.712 176.094 -0.439 0.000 1.020 79 V CA -0.637 61.467 62.300 -0.327 0.000 0.850 79 V CB 1.667 33.327 31.823 -0.273 0.000 0.987 79 V HN 0.763 nan 8.190 nan 0.000 0.436 80 S N 4.101 119.524 115.700 -0.460 0.000 2.513 80 S HA 0.573 5.044 4.470 0.001 0.000 0.276 80 S C -0.849 173.360 174.600 -0.651 0.000 1.254 80 S CA -0.218 57.737 58.200 -0.408 0.000 1.053 80 S CB 0.321 63.373 63.200 -0.247 0.000 0.958 80 S HN 0.567 nan 8.310 nan 0.000 0.491 81 Y N 3.850 123.956 120.300 -0.323 0.000 2.721 81 Y HA 0.306 4.857 4.550 0.001 0.000 0.328 81 Y C -1.578 174.208 175.900 -0.190 0.000 1.003 81 Y CA -2.140 55.775 58.100 -0.309 0.000 1.275 81 Y CB 0.933 39.051 38.460 -0.571 0.000 1.097 81 Y HN 0.545 nan 8.280 nan 0.000 0.514 82 P HA -0.079 nan 4.420 nan 0.000 0.241 82 P C 0.785 178.094 177.300 0.015 0.000 1.191 82 P CA 0.447 63.534 63.100 -0.022 0.000 0.771 82 P CB 0.463 32.136 31.700 -0.046 0.000 0.929 83 V N 1.584 121.524 119.914 0.045 0.000 2.975 83 V HA -0.093 4.028 4.120 0.001 0.000 0.300 83 V C 0.498 176.626 176.094 0.056 0.000 1.186 83 V CA 0.234 62.568 62.300 0.055 0.000 1.311 83 V CB 0.854 32.728 31.823 0.084 0.000 0.917 83 V HN -0.015 nan 8.190 nan 0.000 0.512 84 V N 8.544 128.483 119.914 0.042 0.000 2.498 84 V HA 0.570 4.690 4.120 0.001 0.000 0.279 84 V C -1.601 174.518 176.094 0.042 0.000 1.048 84 V CA -1.446 60.876 62.300 0.037 0.000 0.967 84 V CB 1.167 33.002 31.823 0.021 0.000 0.988 84 V HN 1.062 nan 8.190 nan 0.000 0.473 85 P HA 0.359 nan 4.420 nan 0.000 0.271 85 P C -2.760 174.596 177.300 0.094 0.000 1.216 85 P CA -1.185 61.946 63.100 0.052 0.000 0.771 85 P CB 0.433 32.157 31.700 0.041 0.000 0.864 86 P HA 0.035 nan 4.420 nan 0.000 0.269 86 P C -0.260 177.137 177.300 0.161 0.000 1.215 86 P CA 0.581 63.730 63.100 0.081 0.000 0.780 86 P CB 0.544 32.257 31.700 0.022 0.000 0.898 87 H N -0.645 118.476 119.070 0.086 0.000 2.990 87 H HA 0.641 5.197 4.556 0.001 0.000 0.343 87 H C -1.978 173.445 175.328 0.159 0.000 1.270 87 H CA -1.107 55.001 56.048 0.099 0.000 1.118 87 H CB 1.592 31.401 29.762 0.077 0.000 1.861 87 H HN 0.283 nan 8.280 nan 0.000 0.544 88 V N 0.994 121.031 119.914 0.204 0.000 2.709 88 V HA 0.343 4.463 4.120 0.001 0.000 0.308 88 V C -0.941 175.261 176.094 0.181 0.000 1.062 88 V CA -0.442 61.902 62.300 0.074 0.000 0.901 88 V CB 1.956 33.770 31.823 -0.015 0.000 1.003 88 V HN 0.905 nan 8.190 nan 0.000 0.425 89 E N 4.426 124.642 120.200 0.027 0.000 2.199 89 E HA 0.570 4.920 4.350 0.001 0.000 0.269 89 E C -1.949 174.524 176.600 -0.213 0.000 0.899 89 E CA -0.485 55.976 56.400 0.102 0.000 0.772 89 E CB 2.386 32.253 29.700 0.279 0.000 1.155 89 E HN 0.678 nan 8.360 nan 0.000 0.408 90 Y N 0.365 120.779 120.300 0.189 0.000 2.462 90 Y HA 0.448 4.999 4.550 0.001 0.000 0.346 90 Y C 0.125 176.105 175.900 0.134 0.000 0.976 90 Y CA -0.652 57.532 58.100 0.140 0.000 1.044 90 Y CB 2.203 40.733 38.460 0.117 0.000 1.230 90 Y HN 0.477 nan 8.280 nan 0.000 0.455 91 S N 1.291 117.144 115.700 0.256 0.000 2.618 91 S HA 0.691 5.161 4.470 0.001 0.000 0.277 91 S C -1.421 173.275 174.600 0.160 0.000 1.138 91 S CA -1.153 57.159 58.200 0.186 0.000 0.844 91 S CB 1.133 64.419 63.200 0.144 0.000 1.127 91 S HN 0.570 nan 8.310 nan 0.000 0.474 92 L N 2.577 123.874 121.223 0.124 0.000 2.416 92 L HA 0.354 4.694 4.340 0.001 0.000 0.272 92 L C 1.287 178.224 176.870 0.111 0.000 1.161 92 L CA -0.470 54.439 54.840 0.115 0.000 0.845 92 L CB 0.710 42.817 42.059 0.080 0.000 1.119 92 L HN 0.996 nan 8.230 nan 0.000 0.464 93 T N -0.199 114.432 114.554 0.129 0.000 2.766 93 T HA 0.182 4.532 4.350 0.001 0.000 0.295 93 T C -1.812 172.950 174.700 0.102 0.000 1.024 93 T CA -1.516 60.650 62.100 0.109 0.000 1.018 93 T CB 0.889 69.825 68.868 0.112 0.000 1.002 93 T HN 0.350 nan 8.240 nan 0.000 0.532 94 P HA -0.064 nan 4.420 nan 0.000 0.216 94 P C 1.701 179.057 177.300 0.093 0.000 1.153 94 P CA 0.419 63.562 63.100 0.073 0.000 0.858 94 P CB -0.090 31.644 31.700 0.057 0.000 0.789 95 L N -0.463 120.836 121.223 0.127 0.000 2.083 95 L HA -0.040 4.301 4.340 0.001 0.000 0.209 95 L C 2.227 179.253 176.870 0.259 0.000 1.083 95 L CA 2.247 57.202 54.840 0.191 0.000 0.752 95 L CB -1.491 40.693 42.059 0.208 0.000 0.899 95 L HN -0.044 nan 8.230 nan 0.000 0.433 96 G N -1.580 107.384 108.800 0.273 0.000 2.421 96 G HA2 -0.185 3.775 3.960 0.001 0.000 0.217 96 G HA3 -0.185 3.775 3.960 0.001 0.000 0.217 96 G C 1.389 176.301 174.900 0.020 0.000 1.143 96 G CA 0.566 45.767 45.100 0.167 0.000 0.784 96 G HN 0.503 nan 8.290 nan 0.000 0.541 97 E N 0.307 120.537 120.200 0.050 0.000 2.118 97 E HA -0.186 4.165 4.350 0.001 0.000 0.195 97 E C 2.606 179.205 176.600 -0.001 0.000 0.992 97 E CA 1.187 57.600 56.400 0.022 0.000 0.804 97 E CB -0.107 29.615 29.700 0.037 0.000 0.741 97 E HN 0.551 nan 8.360 nan 0.000 0.458 98 Q N 0.255 120.061 119.800 0.011 0.000 2.049 98 Q HA -0.090 4.250 4.340 0.001 0.000 0.198 98 Q C 2.417 178.385 176.000 -0.054 0.000 0.971 98 Q CA 1.042 56.843 55.803 -0.004 0.000 0.833 98 Q CB -0.136 28.619 28.738 0.027 0.000 0.896 98 Q HN 0.131 nan 8.270 nan 0.000 0.434 99 V N 0.332 120.171 119.914 -0.125 0.000 2.358 99 V HA -0.264 3.857 4.120 0.001 0.000 0.246 99 V C 2.358 178.333 176.094 -0.198 0.000 1.047 99 V CA 2.109 64.268 62.300 -0.234 0.000 1.035 99 V CB -0.233 31.252 31.823 -0.563 0.000 0.658 99 V HN 0.438 nan 8.190 nan 0.000 0.452 100 S N -0.590 115.003 115.700 -0.178 0.000 2.365 100 S HA -0.163 4.308 4.470 0.001 0.000 0.225 100 S C 0.992 175.551 174.600 -0.068 0.000 1.039 100 S CA 1.486 59.616 58.200 -0.116 0.000 1.033 100 S CB -0.663 62.489 63.200 -0.080 0.000 0.887 100 S HN 0.754 nan 8.310 nan 0.000 0.447 104 A N 0.597 123.401 122.820 -0.026 0.000 1.940 104 A HA -0.028 4.292 4.320 0.001 0.000 0.219 104 A C 2.193 179.789 177.584 0.020 0.000 1.176 104 A CA 2.838 54.873 52.037 -0.004 0.000 0.631 104 A CB -0.647 18.349 19.000 -0.006 0.000 0.814 104 A HN 1.028 nan 8.150 nan 0.000 0.446 105 A N -0.649 122.182 122.820 0.018 0.000 1.933 105 A HA -0.029 4.292 4.320 0.001 0.000 0.218 105 A C 2.130 179.763 177.584 0.082 0.000 1.175 105 A CA 1.765 53.829 52.037 0.045 0.000 0.628 105 A CB -0.511 18.504 19.000 0.024 0.000 0.814 105 A HN 0.732 nan 8.150 nan 0.000 0.444 106 L N -0.570 120.680 121.223 0.045 0.000 2.044 106 L HA 0.110 4.451 4.340 0.001 0.000 0.205 106 L C 2.631 179.571 176.870 0.116 0.000 1.075 106 L CA 2.023 56.899 54.840 0.059 0.000 0.747 106 L CB -0.860 41.194 42.059 -0.010 0.000 0.903 106 L HN 0.300 nan 8.230 nan 0.000 0.435 107 A N -0.498 122.360 122.820 0.064 0.000 1.865 107 A HA -0.319 4.001 4.320 0.001 0.000 0.217 107 A C 2.114 179.744 177.584 0.076 0.000 1.191 107 A CA 2.163 54.233 52.037 0.055 0.000 0.623 107 A CB -1.208 17.803 19.000 0.020 0.000 0.826 107 A HN 0.594 nan 8.150 nan 0.000 0.444 108 D N -2.104 118.342 120.400 0.077 0.000 2.117 108 D HA -0.199 4.441 4.640 0.001 0.000 0.197 108 D C 1.647 178.002 176.300 0.091 0.000 0.987 108 D CA 1.468 55.507 54.000 0.064 0.000 0.829 108 D CB -0.261 40.572 40.800 0.054 0.000 0.961 108 D HN 0.632 nan 8.370 nan 0.000 0.460 109 W N 0.696 121.985 121.300 -0.018 0.000 2.335 109 W HA -0.132 4.528 4.660 0.001 0.000 0.311 109 W C 1.968 178.476 176.519 -0.018 0.000 1.213 109 W CA 1.406 58.741 57.345 -0.017 0.000 1.274 109 W CB -0.279 29.171 29.460 -0.017 0.000 1.148 109 W HN 0.000 nan 8.180 nan 0.000 0.498 110 I N 0.566 121.342 120.570 0.345 0.000 2.163 110 I HA -0.335 3.836 4.170 0.001 0.000 0.243 110 I C 2.304 178.387 176.117 -0.056 0.000 1.085 110 I CA 2.000 63.410 61.300 0.184 0.000 1.347 110 I CB -0.630 37.489 38.000 0.199 0.000 1.044 110 I HN 0.049 nan 8.210 nan 0.000 0.408 111 E N 0.306 120.482 120.200 -0.040 0.000 2.077 111 E HA -0.257 4.094 4.350 0.001 0.000 0.193 111 E C 2.100 178.617 176.600 -0.138 0.000 0.989 111 E CA 1.146 57.503 56.400 -0.071 0.000 0.800 111 E CB -0.208 29.470 29.700 -0.037 0.000 0.746 111 E HN 0.286 nan 8.360 nan 0.000 0.452 112 L N 1.622 122.732 121.223 -0.189 0.000 2.046 112 L HA -0.139 4.202 4.340 0.001 0.000 0.208 112 L C 1.278 177.939 176.870 -0.348 0.000 1.077 112 L CA 1.782 56.477 54.840 -0.242 0.000 0.747 112 L CB -0.259 41.655 42.059 -0.243 0.000 0.896 112 L HN 0.040 nan 8.230 nan 0.000 0.432 113 N N -0.383 117.972 118.700 -0.575 0.000 2.314 113 N HA -0.021 4.720 4.740 0.001 0.000 0.200 113 N C 1.574 176.863 175.510 -0.368 0.000 1.135 113 N CA 0.211 52.885 53.050 -0.627 0.000 0.835 113 N CB 0.344 38.064 38.487 -1.278 0.000 0.989 113 N HN 0.259 nan 8.380 nan 0.000 0.478 114 L N 2.723 123.800 121.223 -0.244 0.000 2.013 114 L HA -0.076 4.264 4.340 0.001 0.000 0.212 114 L C -0.881 175.926 176.870 -0.104 0.000 1.073 114 L CA 2.234 56.995 54.840 -0.133 0.000 0.753 114 L CB -1.301 40.703 42.059 -0.090 0.000 0.890 114 L HN 0.021 nan 8.230 nan 0.000 0.432 115 P HA -0.207 nan 4.420 nan 0.000 0.216 115 P C 1.458 178.718 177.300 -0.067 0.000 1.153 115 P CA 1.549 64.603 63.100 -0.076 0.000 0.858 115 P CB -0.028 31.626 31.700 -0.076 0.000 0.789 116 Q N -0.872 118.876 119.800 -0.087 0.000 2.079 116 Q HA -0.083 4.258 4.340 0.001 0.000 0.200 116 Q C 2.192 178.174 176.000 -0.031 0.000 0.974 116 Q CA 1.138 56.906 55.803 -0.058 0.000 0.840 116 Q CB -1.235 27.462 28.738 -0.068 0.000 0.898 116 Q HN 0.064 nan 8.270 nan 0.000 0.430 117 V N 0.694 120.586 119.914 -0.037 0.000 2.287 117 V HA -0.269 3.851 4.120 0.001 0.000 0.248 117 V C 2.080 178.170 176.094 -0.007 0.000 1.053 117 V CA 1.676 63.974 62.300 -0.003 0.000 1.027 117 V CB -0.561 31.266 31.823 0.008 0.000 0.646 117 V HN 0.357 nan 8.190 nan 0.000 0.447 118 L N 0.019 121.230 121.223 -0.020 0.000 2.046 118 L HA -0.149 4.191 4.340 0.001 0.000 0.208 118 L C 2.742 179.605 176.870 -0.012 0.000 1.077 118 L CA 1.510 56.340 54.840 -0.016 0.000 0.747 118 L CB -0.870 41.176 42.059 -0.021 0.000 0.896 118 L HN 0.365 nan 8.230 nan 0.000 0.432 119 A N -0.707 122.104 122.820 -0.015 0.000 1.940 119 A HA -0.223 4.097 4.320 0.001 0.000 0.219 119 A C 2.249 179.830 177.584 -0.004 0.000 1.176 119 A CA 1.393 53.424 52.037 -0.011 0.000 0.631 119 A CB -0.335 18.656 19.000 -0.014 0.000 0.814 119 A HN 0.388 nan 8.150 nan 0.000 0.446 120 Q N -0.525 119.275 119.800 0.000 0.000 2.230 120 Q HA -0.025 4.315 4.340 0.001 0.000 0.202 120 Q C 2.169 178.172 176.000 0.006 0.000 0.963 120 Q CA 0.759 56.566 55.803 0.007 0.000 0.866 120 Q CB -0.300 28.448 28.738 0.016 0.000 0.931 120 Q HN 0.674 nan 8.270 nan 0.000 0.452 121 R N 0.836 121.338 120.500 0.003 0.000 2.081 121 R HA -0.139 4.202 4.340 0.001 0.000 0.235 121 R C 2.139 178.439 176.300 0.000 0.000 1.131 121 R CA 1.486 57.587 56.100 0.002 0.000 0.960 121 R CB -0.104 30.196 30.300 0.000 0.000 0.856 121 R HN 0.508 nan 8.270 nan 0.000 0.436 122 E N 0.910 121.109 120.200 -0.001 0.000 2.072 122 E HA -0.096 4.254 4.350 0.001 0.000 0.191 122 E C 0.663 177.263 176.600 -0.001 0.000 0.985 122 E CA 0.399 56.798 56.400 -0.002 0.000 0.801 122 E CB -0.166 29.532 29.700 -0.004 0.000 0.750 122 E HN 0.148 nan 8.360 nan 0.000 0.452 123 R N 0.000 120.500 120.500 0.000 0.000 2.786 123 R HA 0.000 4.340 4.340 0.001 0.000 0.208 123 R CA 0.000 56.101 56.100 0.001 0.000 0.921 123 R CB 0.000 30.301 30.300 0.002 0.000 0.687 123 R HN 0.000 nan 8.270 nan 0.000 0.535