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 3lrq_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXDEQSVESI AEVFRCFICX EKLRDARLCP HCSKLCCFSC IRRWLTEQRA DATA SEQUENCE QCPHCRAPLQ LRELVNCRWA EEVTQQLDTL QL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.331 175.328 0.004 0.000 0.993 0 H CA 0.000 56.050 56.048 0.004 0.000 1.023 0 H CB 0.000 29.764 29.762 0.003 0.000 1.292 3 E N 0.728 120.894 120.200 -0.057 0.000 2.058 3 E HA -0.212 4.138 4.350 0.000 0.000 0.194 3 E C 2.015 178.572 176.600 -0.072 0.000 0.997 3 E CA 2.033 58.408 56.400 -0.041 0.000 0.801 3 E CB -0.053 29.646 29.700 -0.000 0.000 0.746 3 E HN 0.641 nan 8.360 nan 0.000 0.450 4 Q N -0.174 119.527 119.800 -0.165 0.000 2.311 4 Q HA 0.008 4.348 4.340 0.000 0.000 0.203 4 Q C 2.064 178.020 176.000 -0.073 0.000 0.954 4 Q CA 0.939 56.659 55.803 -0.138 0.000 0.885 4 Q CB 0.113 28.712 28.738 -0.232 0.000 0.963 4 Q HN -0.034 nan 8.270 nan 0.000 0.471 5 S N 0.908 116.569 115.700 -0.064 0.000 2.355 5 S HA -0.080 4.390 4.470 0.000 0.000 0.222 5 S C 2.069 176.665 174.600 -0.006 0.000 1.031 5 S CA 1.100 59.281 58.200 -0.032 0.000 0.993 5 S CB -0.192 62.991 63.200 -0.028 0.000 0.859 5 S HN 0.248 nan 8.310 nan 0.000 0.453 6 V N 1.708 121.620 119.914 -0.003 0.000 2.282 6 V HA -0.198 3.922 4.120 0.000 0.000 0.249 6 V C 2.548 178.660 176.094 0.031 0.000 1.057 6 V CA 2.142 64.454 62.300 0.019 0.000 1.032 6 V CB -0.627 31.206 31.823 0.017 0.000 0.645 6 V HN 0.400 nan 8.190 nan 0.000 0.447 7 E N 0.205 120.414 120.200 0.015 0.000 2.106 7 E HA -0.142 4.208 4.350 0.000 0.000 0.192 7 E C 2.329 178.941 176.600 0.019 0.000 0.984 7 E CA 1.557 57.970 56.400 0.021 0.000 0.806 7 E CB -0.324 29.383 29.700 0.012 0.000 0.750 7 E HN 0.570 nan 8.360 nan 0.000 0.458 8 S N -0.096 115.608 115.700 0.006 0.000 2.368 8 S HA -0.095 4.375 4.470 0.000 0.000 0.225 8 S C 1.948 176.553 174.600 0.009 0.000 1.030 8 S CA 1.161 59.360 58.200 -0.002 0.000 0.999 8 S CB -0.268 62.924 63.200 -0.013 0.000 0.844 8 S HN 0.298 nan 8.310 nan 0.000 0.459 9 I N 1.704 122.302 120.570 0.047 0.000 2.179 9 I HA -0.197 3.973 4.170 0.000 0.000 0.242 9 I C 2.732 178.959 176.117 0.183 0.000 1.088 9 I CA 1.110 62.480 61.300 0.117 0.000 1.357 9 I CB -0.558 37.544 38.000 0.170 0.000 1.051 9 I HN 0.263 nan 8.210 nan 0.000 0.409 10 A N 0.358 123.269 122.820 0.152 0.000 1.978 10 A HA -0.268 4.052 4.320 0.000 0.000 0.220 10 A C 2.187 179.839 177.584 0.113 0.000 1.170 10 A CA 2.012 54.151 52.037 0.170 0.000 0.636 10 A CB -0.521 18.542 19.000 0.104 0.000 0.810 10 A HN 0.393 nan 8.150 nan 0.000 0.448 11 E N -0.126 120.098 120.200 0.040 0.000 2.106 11 E HA -0.101 4.249 4.350 0.000 0.000 0.192 11 E C 1.798 178.361 176.600 -0.062 0.000 0.984 11 E CA 1.321 57.718 56.400 -0.005 0.000 0.806 11 E CB -0.372 29.317 29.700 -0.018 0.000 0.750 11 E HN 0.268 nan 8.360 nan 0.000 0.458 12 V N 0.047 119.870 119.914 -0.152 0.000 2.490 12 V HA -0.188 3.932 4.120 0.000 0.000 0.250 12 V C 0.903 176.711 176.094 -0.476 0.000 1.061 12 V CA 1.333 63.404 62.300 -0.382 0.000 1.064 12 V CB -0.521 30.919 31.823 -0.638 0.000 0.670 12 V HN 0.211 nan 8.190 nan 0.000 0.461 13 F N 0.702 120.684 119.950 0.053 0.000 2.987 13 F HA 0.422 4.949 4.527 0.000 0.000 0.302 13 F C 0.908 176.731 175.800 0.038 0.000 1.221 13 F CA -0.316 57.721 58.000 0.061 0.000 1.307 13 F CB -0.335 38.721 39.000 0.092 0.000 1.108 13 F HN -0.055 nan 8.300 nan 0.000 0.521 14 R N -0.593 119.967 120.500 0.101 0.000 2.711 14 R HA 0.431 4.771 4.340 0.000 0.000 0.284 14 R C -0.805 175.527 176.300 0.053 0.000 0.968 14 R CA -0.862 55.279 56.100 0.069 0.000 0.924 14 R CB 1.922 32.239 30.300 0.029 0.000 1.162 14 R HN 0.250 nan 8.270 nan 0.000 0.465 15 C N 3.865 123.193 119.300 0.047 0.000 2.648 15 C HA 0.042 4.502 4.460 0.000 0.000 0.415 15 C C 1.888 176.903 174.990 0.042 0.000 1.366 15 C CA -0.291 58.757 59.018 0.050 0.000 1.756 15 C CB -1.191 26.571 27.740 0.037 0.000 2.549 15 C HN 0.919 nan 8.230 nan 0.000 0.597 16 F N 4.474 124.370 119.950 -0.090 0.000 2.161 16 F HA -0.078 4.449 4.527 0.000 0.000 0.300 16 F C 1.684 177.415 175.800 -0.115 0.000 1.089 16 F CA 1.983 59.911 58.000 -0.120 0.000 1.282 16 F CB -0.070 38.833 39.000 -0.163 0.000 1.010 16 F HN 0.682 nan 8.300 nan 0.000 0.485 17 I N -0.348 120.234 120.570 0.021 0.000 2.233 17 I HA -0.179 3.991 4.170 0.000 0.000 0.243 17 I C 1.529 177.603 176.117 -0.071 0.000 1.093 17 I CA 0.716 61.982 61.300 -0.057 0.000 1.380 17 I CB -0.507 37.496 38.000 0.004 0.000 1.067 17 I HN 0.307 nan 8.210 nan 0.000 0.413 21 K N 0.625 121.049 120.400 0.040 0.000 2.355 21 K HA 0.353 4.673 4.320 0.000 0.000 0.270 21 K C -0.019 176.616 176.600 0.058 0.000 1.003 21 K CA -0.317 56.005 56.287 0.059 0.000 0.957 21 K CB 0.319 32.853 32.500 0.057 0.000 0.939 21 K HN 0.380 nan 8.250 nan 0.000 0.482 22 L N 2.625 123.893 121.223 0.075 0.000 2.455 22 L HA 0.155 4.495 4.340 0.000 0.000 0.272 22 L C 0.556 177.453 176.870 0.044 0.000 1.174 22 L CA -0.078 54.801 54.840 0.065 0.000 0.869 22 L CB 0.462 42.570 42.059 0.081 0.000 1.130 22 L HN 0.697 nan 8.230 nan 0.000 0.474 23 R N 3.844 124.372 120.500 0.046 0.000 2.393 23 R HA 0.209 4.549 4.340 0.000 0.000 0.315 23 R C -0.996 175.337 176.300 0.055 0.000 0.952 23 R CA -0.470 55.655 56.100 0.042 0.000 0.842 23 R CB 0.751 31.080 30.300 0.048 0.000 1.163 23 R HN 0.646 nan 8.270 nan 0.000 0.450 24 D N 2.573 122.986 120.400 0.023 0.000 2.812 24 D HA -0.194 4.446 4.640 0.000 0.000 0.237 24 D C -0.594 175.730 176.300 0.039 0.000 1.162 24 D CA 1.302 55.310 54.000 0.013 0.000 0.740 24 D CB -1.070 39.745 40.800 0.025 0.000 1.000 24 D HN 0.770 nan 8.370 nan 0.000 0.416 25 A N 1.406 124.215 122.820 -0.018 0.000 2.540 25 A HA 0.302 4.622 4.320 0.000 0.000 0.239 25 A C 0.779 178.344 177.584 -0.031 0.000 1.061 25 A CA 0.432 52.453 52.037 -0.027 0.000 0.758 25 A CB 0.647 19.589 19.000 -0.095 0.000 0.991 25 A HN 0.253 nan 8.150 nan 0.000 0.502 26 R N 0.839 121.341 120.500 0.003 0.000 2.686 26 R HA 0.572 4.912 4.340 0.000 0.000 0.283 26 R C -1.463 174.820 176.300 -0.027 0.000 0.978 26 R CA -0.686 55.416 56.100 0.003 0.000 0.897 26 R CB 1.622 31.967 30.300 0.074 0.000 1.192 26 R HN 0.728 nan 8.270 nan 0.000 0.457 27 L N 1.514 122.709 121.223 -0.047 0.000 2.341 27 L HA 0.448 4.788 4.340 0.000 0.000 0.278 27 L C -0.411 176.421 176.870 -0.062 0.000 1.005 27 L CA -0.645 54.164 54.840 -0.052 0.000 0.818 27 L CB 1.678 43.706 42.059 -0.052 0.000 1.259 27 L HN 0.767 nan 8.230 nan 0.000 0.418 28 C N 7.331 126.587 119.300 -0.073 0.000 2.627 28 C HA 0.342 4.802 4.460 0.000 0.000 0.404 28 C C -1.114 173.797 174.990 -0.132 0.000 1.340 28 C CA -1.212 57.749 59.018 -0.094 0.000 1.758 28 C CB 0.196 27.893 27.740 -0.072 0.000 2.501 28 C HN 0.805 nan 8.230 nan 0.000 0.588 29 P HA -0.083 nan 4.420 nan 0.000 0.223 29 P C 0.993 178.126 177.300 -0.279 0.000 1.151 29 P CA 1.551 64.472 63.100 -0.299 0.000 0.787 29 P CB -0.134 31.296 31.700 -0.451 0.000 0.788 30 H N -1.619 117.447 119.070 -0.006 0.000 2.520 30 H HA 0.140 4.696 4.556 0.000 0.000 0.279 30 H C 1.751 177.075 175.328 -0.006 0.000 0.990 30 H CA 1.397 57.441 56.048 -0.007 0.000 1.288 30 H CB -0.366 29.388 29.762 -0.014 0.000 1.446 30 H HN 0.327 nan 8.280 nan 0.000 0.538 31 C N -0.257 119.093 119.300 0.083 0.000 3.757 31 C HA 0.364 4.824 4.460 0.000 0.000 0.358 31 C C 1.621 176.618 174.990 0.012 0.000 1.484 31 C CA 0.423 59.479 59.018 0.064 0.000 1.862 31 C CB 0.214 28.021 27.740 0.111 0.000 2.654 31 C HN 0.543 nan 8.230 nan 0.000 0.699 32 S N -0.158 115.532 115.700 -0.017 0.000 3.084 32 S HA -0.199 4.271 4.470 0.000 0.000 0.277 32 S C -0.198 174.364 174.600 -0.064 0.000 1.295 32 S CA 1.051 59.235 58.200 -0.027 0.000 1.170 32 S CB -2.380 60.822 63.200 0.004 0.000 1.412 32 S HN 0.794 nan 8.310 nan 0.000 0.669 33 K N 1.260 121.584 120.400 -0.126 0.000 2.436 33 K HA 0.435 4.755 4.320 0.000 0.000 0.275 33 K C 0.323 176.857 176.600 -0.109 0.000 0.999 33 K CA 0.072 56.242 56.287 -0.195 0.000 0.980 33 K CB 0.297 32.550 32.500 -0.412 0.000 0.919 33 K HN 0.529 nan 8.250 nan 0.000 0.484 34 L N 2.512 123.700 121.223 -0.059 0.000 2.322 34 L HA 0.383 4.723 4.340 0.000 0.000 0.279 34 L C -0.368 176.512 176.870 0.016 0.000 1.036 34 L CA -0.607 54.227 54.840 -0.009 0.000 0.807 34 L CB 1.485 43.570 42.059 0.042 0.000 1.226 34 L HN 0.563 nan 8.230 nan 0.000 0.433 35 C N 0.402 119.709 119.300 0.012 0.000 2.898 35 C HA 0.467 4.927 4.460 0.000 0.000 0.304 35 C C 0.058 175.071 174.990 0.039 0.000 1.237 35 C CA -1.338 57.697 59.018 0.028 0.000 1.529 35 C CB 1.485 29.227 27.740 0.003 0.000 2.021 35 C HN 0.866 nan 8.230 nan 0.000 0.474 36 C N 1.431 120.760 119.300 0.048 0.000 2.665 36 C HA 0.038 4.498 4.460 0.000 0.000 0.416 36 C C 1.848 176.890 174.990 0.086 0.000 1.305 36 C CA 0.033 59.094 59.018 0.072 0.000 1.903 36 C CB -1.035 26.745 27.740 0.066 0.000 2.704 36 C HN 0.969 nan 8.230 nan 0.000 0.629 37 F N 2.298 122.250 119.950 0.003 0.000 2.095 37 F HA -0.197 4.330 4.527 0.000 0.000 0.298 37 F C 2.347 178.163 175.800 0.028 0.000 1.104 37 F CA 2.398 60.403 58.000 0.008 0.000 1.232 37 F CB -0.395 38.603 39.000 -0.003 0.000 0.987 37 F HN 0.615 nan 8.300 nan 0.000 0.475 38 S N -0.637 115.054 115.700 -0.016 0.000 2.402 38 S HA -0.178 4.292 4.470 0.000 0.000 0.229 38 S C 2.186 176.708 174.600 -0.130 0.000 1.021 38 S CA 1.158 59.288 58.200 -0.116 0.000 0.974 38 S CB -0.882 62.356 63.200 0.062 0.000 0.800 38 S HN 0.559 nan 8.310 nan 0.000 0.484 39 C N 0.683 119.950 119.300 -0.054 0.000 2.518 39 C HA 0.143 4.603 4.460 0.000 0.000 0.279 39 C C 2.439 177.440 174.990 0.018 0.000 1.279 39 C CA -0.001 59.021 59.018 0.007 0.000 1.703 39 C CB -1.066 26.693 27.740 0.032 0.000 2.072 39 C HN 0.548 nan 8.230 nan 0.000 0.487 40 I N 1.489 122.036 120.570 -0.039 0.000 2.394 40 I HA -0.113 4.058 4.170 0.000 0.000 0.251 40 I C 2.630 178.723 176.117 -0.040 0.000 1.136 40 I CA 1.354 62.651 61.300 -0.006 0.000 1.425 40 I CB -0.820 37.155 38.000 -0.041 0.000 1.079 40 I HN 0.235 nan 8.210 nan 0.000 0.425 41 R N 0.396 120.732 120.500 -0.273 0.000 2.070 41 R HA -0.209 4.131 4.340 0.000 0.000 0.233 41 R C 2.612 178.842 176.300 -0.115 0.000 1.137 41 R CA 1.746 57.654 56.100 -0.319 0.000 0.945 41 R CB -0.483 29.411 30.300 -0.675 0.000 0.845 41 R HN 0.303 nan 8.270 nan 0.000 0.430 42 R N -0.018 120.433 120.500 -0.082 0.000 2.091 42 R HA -0.211 4.129 4.340 0.000 0.000 0.238 42 R C 2.188 178.516 176.300 0.047 0.000 1.136 42 R CA 1.916 58.008 56.100 -0.012 0.000 0.959 42 R CB -0.586 29.720 30.300 0.010 0.000 0.856 42 R HN 0.516 nan 8.270 nan 0.000 0.437 43 W N 1.403 122.668 121.300 -0.057 0.000 2.353 43 W HA -0.226 4.434 4.660 0.000 0.000 0.319 43 W C 1.557 178.061 176.519 -0.025 0.000 1.207 43 W CA 1.346 58.676 57.345 -0.024 0.000 1.291 43 W CB -0.640 28.819 29.460 -0.001 0.000 1.159 43 W HN 0.148 nan 8.180 nan 0.000 0.478 44 L N 0.324 121.678 121.223 0.217 0.000 2.261 44 L HA -0.225 4.116 4.340 0.000 0.000 0.216 44 L C 2.356 179.212 176.870 -0.023 0.000 1.114 44 L CA 1.688 56.591 54.840 0.104 0.000 0.777 44 L CB -0.977 41.148 42.059 0.111 0.000 0.910 44 L HN 0.022 nan 8.230 nan 0.000 0.440 45 T N -1.654 112.872 114.554 -0.046 0.000 3.023 45 T HA 0.028 4.378 4.350 0.000 0.000 0.249 45 T C 1.464 176.112 174.700 -0.086 0.000 1.050 45 T CA 0.531 62.598 62.100 -0.054 0.000 1.088 45 T CB 0.397 69.242 68.868 -0.038 0.000 0.946 45 T HN 0.351 nan 8.240 nan 0.000 0.480 46 E N -0.497 119.627 120.200 -0.127 0.000 2.514 46 E HA 0.168 4.519 4.350 0.000 0.000 0.215 46 E C 1.599 178.049 176.600 -0.251 0.000 0.946 46 E CA 0.074 56.385 56.400 -0.148 0.000 1.038 46 E CB 0.527 30.163 29.700 -0.107 0.000 1.069 46 E HN 0.107 nan 8.360 nan 0.000 0.503 47 Q N 1.088 120.635 119.800 -0.421 0.000 2.525 47 Q HA 0.181 4.521 4.340 0.000 0.000 0.203 47 Q C -0.288 175.395 176.000 -0.528 0.000 0.947 47 Q CA 0.760 56.156 55.803 -0.678 0.000 0.881 47 Q CB 0.775 28.604 28.738 -1.514 0.000 1.049 47 Q HN 0.077 nan 8.270 nan 0.000 0.600 48 R N -2.293 117.916 120.500 -0.485 0.000 3.466 48 R HA 0.481 4.821 4.340 0.000 0.000 0.262 48 R C -1.468 174.802 176.300 -0.050 0.000 0.997 48 R CA 0.023 56.000 56.100 -0.205 0.000 0.978 48 R CB -0.227 29.987 30.300 -0.143 0.000 1.256 48 R HN 0.029 nan 8.270 nan 0.000 0.536 49 A N 2.395 125.221 122.820 0.011 0.000 2.900 49 A HA 0.171 4.491 4.320 0.000 0.000 0.246 49 A C -0.363 177.294 177.584 0.120 0.000 1.725 49 A CA 0.203 52.281 52.037 0.068 0.000 1.400 49 A CB -0.358 18.665 19.000 0.039 0.000 0.973 49 A HN 0.591 nan 8.150 nan 0.000 0.635 50 Q N -1.102 118.828 119.800 0.218 0.000 2.416 50 Q HA 0.351 4.691 4.340 0.000 0.000 0.281 50 Q C -0.811 175.356 176.000 0.279 0.000 1.067 50 Q CA -0.855 55.077 55.803 0.215 0.000 0.809 50 Q CB 1.931 30.775 28.738 0.177 0.000 1.418 50 Q HN 0.442 nan 8.270 nan 0.000 0.411 51 C N 3.251 122.621 119.300 0.117 0.000 2.634 51 C HA 0.120 4.580 4.460 0.000 0.000 0.418 51 C C -0.833 174.071 174.990 -0.142 0.000 1.373 51 C CA -1.118 57.884 59.018 -0.026 0.000 1.756 51 C CB 0.089 27.807 27.740 -0.036 0.000 2.589 51 C HN 0.684 nan 8.230 nan 0.000 0.602 52 P HA -0.153 nan 4.420 nan 0.000 0.223 52 P C 1.127 178.240 177.300 -0.312 0.000 1.151 52 P CA 1.632 64.284 63.100 -0.745 0.000 0.787 52 P CB -0.187 30.698 31.700 -1.359 0.000 0.788 53 H N 0.039 118.713 119.070 -0.659 0.000 2.361 53 H HA -0.003 4.553 4.556 0.000 0.000 0.308 53 H C 1.709 176.845 175.328 -0.320 0.000 1.053 53 H CA 1.746 57.326 56.048 -0.781 0.000 1.377 53 H CB 0.038 28.926 29.762 -1.457 0.000 1.434 53 H HN 0.163 nan 8.280 nan 0.000 0.548 54 C N 0.383 119.442 119.300 -0.401 0.000 2.780 54 C HA 0.465 4.925 4.460 0.000 0.000 0.267 54 C C 1.480 176.362 174.990 -0.180 0.000 1.266 54 C CA 0.037 58.835 59.018 -0.367 0.000 1.709 54 C CB -0.267 27.369 27.740 -0.173 0.000 1.975 54 C HN 0.737 nan 8.230 nan 0.000 0.582 55 R N -0.556 119.882 120.500 -0.104 0.000 3.922 55 R HA -0.169 4.171 4.340 0.000 0.000 0.447 55 R C 0.594 176.888 176.300 -0.010 0.000 1.035 55 R CA 0.760 56.849 56.100 -0.018 0.000 1.289 55 R CB -2.384 27.904 30.300 -0.021 0.000 1.906 55 R HN 0.774 nan 8.270 nan 0.000 0.540 56 A N 2.147 124.944 122.820 -0.038 0.000 2.540 56 A HA 0.345 4.665 4.320 0.000 0.000 0.239 56 A C -1.867 175.711 177.584 -0.011 0.000 1.061 56 A CA -0.614 51.374 52.037 -0.081 0.000 0.758 56 A CB -0.013 18.864 19.000 -0.204 0.000 0.991 56 A HN -0.092 nan 8.150 nan 0.000 0.502 57 P HA 0.248 nan 4.420 nan 0.000 0.266 57 P C -0.780 176.573 177.300 0.089 0.000 1.186 57 P CA 0.421 63.535 63.100 0.024 0.000 0.767 57 P CB 0.324 32.021 31.700 -0.005 0.000 0.820 58 L N 2.090 123.380 121.223 0.112 0.000 2.705 58 L HA 0.278 4.618 4.340 0.000 0.000 0.260 58 L C -1.208 175.723 176.870 0.101 0.000 0.921 58 L CA -0.086 54.838 54.840 0.140 0.000 0.948 58 L CB 1.757 43.905 42.059 0.148 0.000 1.427 58 L HN 0.301 nan 8.230 nan 0.000 0.432 59 Q N 2.515 122.366 119.800 0.084 0.000 2.301 59 Q HA 0.357 4.697 4.340 0.000 0.000 0.267 59 Q C 0.428 176.464 176.000 0.059 0.000 1.035 59 Q CA -0.962 54.880 55.803 0.064 0.000 0.856 59 Q CB 2.333 31.103 28.738 0.053 0.000 1.337 59 Q HN 0.707 nan 8.270 nan 0.000 0.450 60 L N 1.992 123.249 121.223 0.056 0.000 2.089 60 L HA -0.224 4.116 4.340 0.000 0.000 0.213 60 L C 1.735 178.649 176.870 0.074 0.000 1.079 60 L CA 2.074 56.951 54.840 0.062 0.000 0.758 60 L CB -0.280 41.818 42.059 0.065 0.000 0.891 60 L HN 0.585 nan 8.230 nan 0.000 0.433 61 R N -0.945 119.592 120.500 0.060 0.000 2.240 61 R HA -0.011 4.329 4.340 0.000 0.000 0.203 61 R C 1.695 178.014 176.300 0.032 0.000 1.011 61 R CA 0.749 56.879 56.100 0.050 0.000 1.007 61 R CB -0.149 30.177 30.300 0.042 0.000 0.911 61 R HN 0.481 nan 8.270 nan 0.000 0.468 62 E N 0.821 121.038 120.200 0.027 0.000 2.427 62 E HA 0.007 4.357 4.350 0.000 0.000 0.196 62 E C -0.039 176.545 176.600 -0.027 0.000 1.028 62 E CA 0.082 56.482 56.400 0.000 0.000 0.864 62 E CB 0.148 29.854 29.700 0.009 0.000 0.813 62 E HN 0.224 nan 8.360 nan 0.000 0.514 63 L N 1.638 122.861 121.223 -0.000 0.000 2.456 63 L HA 0.051 4.391 4.340 0.000 0.000 0.272 63 L C -0.066 176.796 176.870 -0.013 0.000 1.189 63 L CA -0.321 54.514 54.840 -0.008 0.000 0.846 63 L CB 0.709 42.788 42.059 0.034 0.000 1.111 63 L HN -0.107 nan 8.230 nan 0.000 0.475 64 V N 2.608 122.501 119.914 -0.036 0.000 2.439 64 V HA 0.153 4.273 4.120 0.000 0.000 0.282 64 V C 0.283 176.342 176.094 -0.058 0.000 1.039 64 V CA -0.766 61.507 62.300 -0.044 0.000 0.913 64 V CB 1.471 33.263 31.823 -0.051 0.000 0.983 64 V HN 0.687 nan 8.190 nan 0.000 0.460 65 N N 3.427 122.086 118.700 -0.067 0.000 2.405 65 N HA 0.018 4.758 4.740 0.000 0.000 0.260 65 N C -0.361 175.031 175.510 -0.197 0.000 1.152 65 N CA -0.121 52.865 53.050 -0.106 0.000 0.948 65 N CB 0.838 39.269 38.487 -0.093 0.000 1.111 65 N HN 0.756 nan 8.380 nan 0.000 0.485 66 C N 6.233 125.354 119.300 -0.299 0.000 2.311 66 C HA 0.309 4.769 4.460 0.000 0.000 0.357 66 C C 1.750 176.330 174.990 -0.683 0.000 1.086 66 C CA -0.611 58.033 59.018 -0.623 0.000 1.486 66 C CB -1.478 25.826 27.740 -0.726 0.000 1.974 66 C HN 0.767 nan 8.230 nan 0.000 0.508 67 R N 3.113 123.287 120.500 -0.543 0.000 2.148 67 R HA -0.050 4.290 4.340 0.000 0.000 0.227 67 R C 1.719 177.894 176.300 -0.209 0.000 1.103 67 R CA 1.718 57.650 56.100 -0.280 0.000 0.983 67 R CB -0.002 30.231 30.300 -0.111 0.000 0.874 67 R HN 0.947 nan 8.270 nan 0.000 0.451 68 W N -0.752 120.524 121.300 -0.040 0.000 3.139 68 W HA 0.338 4.998 4.660 0.000 0.000 0.260 68 W C 1.369 177.824 176.519 -0.108 0.000 1.312 68 W CA 0.178 57.483 57.345 -0.066 0.000 1.606 68 W CB -0.254 29.167 29.460 -0.065 0.000 1.118 68 W HN -0.026 nan 8.180 nan 0.000 0.675 69 A N 1.911 124.549 122.820 -0.303 0.000 1.908 69 A HA -0.282 4.038 4.320 0.000 0.000 0.218 69 A C 2.071 179.607 177.584 -0.080 0.000 1.181 69 A CA 2.129 54.036 52.037 -0.216 0.000 0.627 69 A CB -0.955 17.819 19.000 -0.377 0.000 0.818 69 A HN 0.403 nan 8.150 nan 0.000 0.445 70 E N -0.344 119.814 120.200 -0.071 0.000 2.077 70 E HA -0.267 4.083 4.350 0.000 0.000 0.193 70 E C 1.987 178.578 176.600 -0.015 0.000 0.989 70 E CA 1.492 57.870 56.400 -0.037 0.000 0.800 70 E CB -0.111 29.567 29.700 -0.036 0.000 0.746 70 E HN 0.729 nan 8.360 nan 0.000 0.452 71 E N 0.140 120.345 120.200 0.009 0.000 2.031 71 E HA -0.169 4.181 4.350 0.000 0.000 0.193 71 E C 2.024 178.618 176.600 -0.009 0.000 0.994 71 E CA 1.771 58.178 56.400 0.013 0.000 0.800 71 E CB -0.349 29.374 29.700 0.039 0.000 0.752 71 E HN 0.130 nan 8.360 nan 0.000 0.447 72 V N 0.656 120.561 119.914 -0.014 0.000 2.324 72 V HA -0.307 3.813 4.120 0.000 0.000 0.250 72 V C 2.480 178.510 176.094 -0.106 0.000 1.060 72 V CA 2.268 64.505 62.300 -0.105 0.000 1.042 72 V CB -0.949 30.725 31.823 -0.249 0.000 0.650 72 V HN 0.445 nan 8.190 nan 0.000 0.450 73 T N -0.905 113.595 114.554 -0.091 0.000 2.788 73 T HA -0.242 4.108 4.350 0.000 0.000 0.268 73 T C 1.953 176.647 174.700 -0.010 0.000 1.044 73 T CA 1.726 63.805 62.100 -0.035 0.000 1.139 73 T CB -0.178 68.682 68.868 -0.015 0.000 0.867 73 T HN 0.581 nan 8.240 nan 0.000 0.454 74 Q N 0.099 119.892 119.800 -0.012 0.000 2.079 74 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 74 Q C 2.724 178.722 176.000 -0.004 0.000 0.974 74 Q CA 0.901 56.702 55.803 -0.004 0.000 0.840 74 Q CB -0.069 28.666 28.738 -0.004 0.000 0.898 74 Q HN 0.390 nan 8.270 nan 0.000 0.430 75 Q N 0.635 120.429 119.800 -0.011 0.000 2.096 75 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 75 Q C 2.205 178.204 176.000 -0.002 0.000 0.982 75 Q CA 1.266 57.063 55.803 -0.010 0.000 0.850 75 Q CB -0.389 28.336 28.738 -0.020 0.000 0.901 75 Q HN 0.430 nan 8.270 nan 0.000 0.422 76 L N 0.844 122.067 121.223 0.001 0.000 2.083 76 L HA -0.211 4.129 4.340 0.000 0.000 0.209 76 L C 1.983 178.867 176.870 0.023 0.000 1.083 76 L CA 1.043 55.895 54.840 0.021 0.000 0.752 76 L CB -0.425 41.660 42.059 0.044 0.000 0.899 76 L HN 0.134 nan 8.230 nan 0.000 0.433 77 D N -0.559 119.852 120.400 0.018 0.000 2.117 77 D HA -0.155 4.485 4.640 0.000 0.000 0.197 77 D C 2.156 178.464 176.300 0.014 0.000 0.987 77 D CA 1.671 55.682 54.000 0.018 0.000 0.829 77 D CB -0.117 40.691 40.800 0.015 0.000 0.961 77 D HN 0.256 nan 8.370 nan 0.000 0.460 78 T N 1.022 115.582 114.554 0.010 0.000 2.788 78 T HA -0.101 4.249 4.350 0.000 0.000 0.268 78 T C 1.815 176.521 174.700 0.010 0.000 1.044 78 T CA 0.410 62.515 62.100 0.008 0.000 1.139 78 T CB -0.014 68.856 68.868 0.004 0.000 0.867 78 T HN 0.011 nan 8.240 nan 0.000 0.454 79 L N 1.177 122.406 121.223 0.011 0.000 2.109 79 L HA 0.085 4.426 4.340 0.000 0.000 0.207 79 L C 1.738 178.618 176.870 0.017 0.000 1.086 79 L CA 1.480 56.328 54.840 0.012 0.000 0.760 79 L CB -1.004 41.063 42.059 0.013 0.000 0.910 79 L HN 0.341 nan 8.230 nan 0.000 0.437 80 Q N 0.952 120.764 119.800 0.020 0.000 2.903 80 Q HA 0.158 4.498 4.340 0.000 0.000 0.295 80 Q C 0.084 176.095 176.000 0.020 0.000 1.157 80 Q CA -0.323 55.493 55.803 0.023 0.000 0.930 80 Q CB -0.405 28.348 28.738 0.026 0.000 1.571 80 Q HN 0.323 nan 8.270 nan 0.000 0.440 81 L N 0.000 121.233 121.223 0.017 0.000 2.949 81 L HA 0.000 4.340 4.340 0.000 0.000 0.249 81 L CA 0.000 54.849 54.840 0.015 0.000 0.813 81 L CB 0.000 42.069 42.059 0.016 0.000 0.961 81 L HN 0.000 nan 8.230 nan 0.000 0.502