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 2bwe_1_S DATA FIRST_RESID 2 DATA SEQUENCE SLNIHIKSGQ DKWEVNVAPE STVLQFKEAI NKANGIPVAN QRLIYSGKIL DATA SEQUENCE KDDQTVESYH IQDGHSVHLV KSQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.571 174.600 -0.048 0.000 0.000 2 S CA 0.000 58.177 58.200 -0.039 0.000 0.000 2 S CB 0.000 63.182 63.200 -0.029 0.000 0.000 3 L N 3.290 124.470 121.223 -0.072 0.000 2.360 3 L HA 0.644 4.985 4.340 0.001 0.000 0.271 3 L C 0.012 176.837 176.870 -0.074 0.000 1.057 3 L CA -0.889 53.897 54.840 -0.089 0.000 0.803 3 L CB 1.370 43.338 42.059 -0.152 0.000 1.207 3 L HN 0.658 nan 8.230 nan 0.000 0.445 4 N N 2.889 121.558 118.700 -0.052 0.000 2.549 4 N HA 0.479 5.219 4.740 0.001 0.000 0.281 4 N C -1.424 174.083 175.510 -0.005 0.000 1.084 4 N CA -0.276 52.756 53.050 -0.030 0.000 0.862 4 N CB 1.368 39.844 38.487 -0.018 0.000 1.333 4 N HN 0.427 nan 8.380 nan 0.000 0.523 5 I N 2.103 122.677 120.570 0.007 0.000 2.530 5 I HA 0.305 4.475 4.170 0.001 0.000 0.297 5 I C -0.108 176.072 176.117 0.104 0.000 1.011 5 I CA -0.834 60.522 61.300 0.093 0.000 1.107 5 I CB 1.445 39.490 38.000 0.075 0.000 1.285 5 I HN 0.383 nan 8.210 nan 0.000 0.436 6 H N 4.857 124.012 119.070 0.141 0.000 2.582 6 H HA 0.455 5.012 4.556 0.001 0.000 0.345 6 H C -0.490 174.930 175.328 0.152 0.000 1.104 6 H CA -0.033 56.090 56.048 0.125 0.000 1.390 6 H CB 0.854 30.661 29.762 0.075 0.000 1.461 6 H HN 0.225 nan 8.280 nan 0.000 0.551 7 I N 2.386 123.115 120.570 0.266 0.000 2.474 7 I HA 0.356 4.526 4.170 0.001 0.000 0.294 7 I C -0.168 176.055 176.117 0.178 0.000 1.005 7 I CA -0.767 60.682 61.300 0.249 0.000 1.113 7 I CB 1.580 39.782 38.000 0.337 0.000 1.289 7 I HN 0.518 nan 8.210 nan 0.000 0.436 8 K N 3.170 123.600 120.400 0.051 0.000 2.427 8 K HA 0.718 5.038 4.320 0.001 0.000 0.252 8 K C -0.832 175.824 176.600 0.094 0.000 0.931 8 K CA -0.468 55.789 56.287 -0.051 0.000 0.793 8 K CB 2.738 35.038 32.500 -0.334 0.000 1.211 8 K HN 0.571 nan 8.250 nan 0.000 0.426 9 S N -0.274 115.495 115.700 0.115 0.000 2.697 9 S HA 0.608 5.078 4.470 0.001 0.000 0.289 9 S C 0.565 175.200 174.600 0.059 0.000 1.149 9 S CA -0.115 58.179 58.200 0.157 0.000 0.850 9 S CB 1.566 64.950 63.200 0.307 0.000 1.151 9 S HN 0.919 nan 8.310 nan 0.000 0.491 10 G N 1.139 109.982 108.800 0.070 0.000 2.787 10 G HA2 -0.376 3.584 3.960 0.001 0.000 0.374 10 G HA3 -0.376 3.584 3.960 0.001 0.000 0.374 10 G C 0.676 175.573 174.900 -0.006 0.000 1.003 10 G CA 1.889 47.009 45.100 0.033 0.000 0.833 10 G HN 1.326 nan 8.290 nan 0.000 0.824 11 Q N -0.278 119.496 119.800 -0.043 0.000 2.155 11 Q HA 0.508 4.848 4.340 0.001 0.000 0.273 11 Q C 0.187 176.092 176.000 -0.158 0.000 0.857 11 Q CA 0.622 56.380 55.803 -0.076 0.000 1.116 11 Q CB 0.253 28.959 28.738 -0.055 0.000 1.209 11 Q HN 0.663 nan 8.270 nan 0.000 0.460 12 D N 0.279 120.534 120.400 -0.242 0.000 2.217 12 D HA 0.679 5.320 4.640 0.001 0.000 0.248 12 D C -0.625 175.291 176.300 -0.641 0.000 1.008 12 D CA -0.280 53.396 54.000 -0.540 0.000 0.914 12 D CB 1.866 42.167 40.800 -0.831 0.000 1.182 12 D HN 0.208 nan 8.370 nan 0.000 0.451 13 K N 0.164 120.075 120.400 -0.814 0.000 2.443 13 K HA 0.611 4.931 4.320 0.001 0.000 0.251 13 K C -1.128 175.007 176.600 -0.774 0.000 0.972 13 K CA -0.718 55.239 56.287 -0.550 0.000 0.833 13 K CB 2.452 34.829 32.500 -0.205 0.000 1.317 13 K HN 0.315 nan 8.250 nan 0.000 0.441 14 W N 0.714 122.020 121.300 0.011 0.000 3.479 14 W HA 0.252 4.913 4.660 0.001 0.000 0.304 14 W C -0.671 175.832 176.519 -0.027 0.000 1.243 14 W CA -0.566 56.774 57.345 -0.008 0.000 1.202 14 W CB 1.861 31.315 29.460 -0.012 0.000 1.346 14 W HN 0.483 nan 8.180 nan 0.000 0.539 15 E N 1.451 121.739 120.200 0.147 0.000 2.231 15 E HA 0.508 4.859 4.350 0.001 0.000 0.277 15 E C -0.932 175.715 176.600 0.079 0.000 0.999 15 E CA -0.410 55.998 56.400 0.015 0.000 0.827 15 E CB 2.081 31.740 29.700 -0.069 0.000 1.101 15 E HN 0.289 nan 8.360 nan 0.000 0.393 16 V N 2.645 122.610 119.914 0.085 0.000 2.925 16 V HA 0.611 4.732 4.120 0.001 0.000 0.311 16 V C -1.239 174.897 176.094 0.070 0.000 1.104 16 V CA -0.940 61.422 62.300 0.105 0.000 0.954 16 V CB 2.257 34.182 31.823 0.169 0.000 1.022 16 V HN 0.606 nan 8.190 nan 0.000 0.427 17 N N 2.437 121.166 118.700 0.048 0.000 2.479 17 N HA 0.762 5.502 4.740 0.001 0.000 0.285 17 N C -0.908 174.609 175.510 0.011 0.000 1.075 17 N CA -0.052 53.006 53.050 0.014 0.000 0.967 17 N CB 1.541 40.032 38.487 0.007 0.000 1.137 17 N HN 0.782 nan 8.380 nan 0.000 0.472 18 V N 0.409 120.294 119.914 -0.047 0.000 2.932 18 V HA 0.635 4.755 4.120 0.001 0.000 0.307 18 V C -0.162 175.878 176.094 -0.089 0.000 1.147 18 V CA -1.427 60.827 62.300 -0.077 0.000 0.951 18 V CB 1.521 33.212 31.823 -0.220 0.000 1.031 18 V HN 0.716 nan 8.190 nan 0.000 0.426 19 A N 4.429 127.211 122.820 -0.063 0.000 2.440 19 A HA 0.626 4.947 4.320 0.001 0.000 0.251 19 A C -1.347 176.186 177.584 -0.086 0.000 1.089 19 A CA -1.076 50.925 52.037 -0.060 0.000 0.779 19 A CB 0.203 19.181 19.000 -0.036 0.000 1.022 19 A HN 0.727 nan 8.150 nan 0.000 0.492 20 P HA -0.216 nan 4.420 nan 0.000 0.218 20 P C 0.910 178.158 177.300 -0.087 0.000 1.154 20 P CA 1.853 64.895 63.100 -0.097 0.000 0.872 20 P CB 0.218 31.875 31.700 -0.072 0.000 0.790 21 E N -0.967 119.196 120.200 -0.061 0.000 2.437 21 E HA 0.120 4.471 4.350 0.001 0.000 0.195 21 E C -0.069 176.512 176.600 -0.032 0.000 1.029 21 E CA -0.120 56.252 56.400 -0.048 0.000 0.948 21 E CB -0.617 29.059 29.700 -0.039 0.000 1.082 21 E HN -0.034 nan 8.360 nan 0.000 0.456 22 S N 1.578 117.259 115.700 -0.032 0.000 2.572 22 S HA 0.158 4.628 4.470 0.001 0.000 0.279 22 S C 0.505 175.115 174.600 0.017 0.000 1.341 22 S CA 0.230 58.428 58.200 -0.005 0.000 1.043 22 S CB 0.746 63.947 63.200 0.002 0.000 0.887 22 S HN 0.589 nan 8.310 nan 0.000 0.516 23 T N -0.100 114.478 114.554 0.040 0.000 2.701 23 T HA 0.171 4.521 4.350 0.001 0.000 0.303 23 T C 1.341 176.116 174.700 0.126 0.000 1.030 23 T CA -0.666 61.472 62.100 0.064 0.000 1.010 23 T CB 0.258 69.157 68.868 0.051 0.000 1.007 23 T HN 0.214 nan 8.240 nan 0.000 0.532 24 V N 1.186 121.193 119.914 0.155 0.000 2.719 24 V HA -0.011 4.109 4.120 0.001 0.000 0.252 24 V C 2.419 178.598 176.094 0.142 0.000 1.065 24 V CA 1.159 63.590 62.300 0.219 0.000 1.086 24 V CB -0.836 31.113 31.823 0.210 0.000 0.700 24 V HN 0.798 nan 8.190 nan 0.000 0.467 25 L N -0.194 121.081 121.223 0.086 0.000 2.093 25 L HA -0.162 4.178 4.340 0.001 0.000 0.208 25 L C 2.359 179.254 176.870 0.043 0.000 1.085 25 L CA 1.929 56.794 54.840 0.041 0.000 0.755 25 L CB -0.536 41.540 42.059 0.029 0.000 0.904 25 L HN 0.263 nan 8.230 nan 0.000 0.435 26 Q N -1.500 118.344 119.800 0.073 0.000 2.050 26 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 26 Q C 2.031 178.112 176.000 0.136 0.000 0.980 26 Q CA 2.022 57.871 55.803 0.078 0.000 0.840 26 Q CB -0.528 28.254 28.738 0.072 0.000 0.898 26 Q HN 0.532 nan 8.270 nan 0.000 0.424 27 F N 1.201 121.143 119.950 -0.014 0.000 2.161 27 F HA -0.182 4.345 4.527 0.001 0.000 0.300 27 F C 1.483 177.266 175.800 -0.028 0.000 1.089 27 F CA 1.464 59.452 58.000 -0.019 0.000 1.282 27 F CB -0.104 38.888 39.000 -0.013 0.000 1.010 27 F HN -0.038 nan 8.300 nan 0.000 0.485 28 K N 0.220 120.548 120.400 -0.121 0.000 1.984 28 K HA -0.163 4.157 4.320 0.001 0.000 0.209 28 K C 1.972 178.479 176.600 -0.155 0.000 1.046 28 K CA 1.690 57.837 56.287 -0.234 0.000 0.934 28 K CB -0.345 32.060 32.500 -0.157 0.000 0.717 28 K HN 0.232 nan 8.250 nan 0.000 0.438 29 E N 0.556 120.711 120.200 -0.075 0.000 2.108 29 E HA -0.291 4.059 4.350 0.001 0.000 0.203 29 E C 1.949 178.516 176.600 -0.055 0.000 1.022 29 E CA 1.663 58.030 56.400 -0.056 0.000 0.823 29 E CB -0.210 29.477 29.700 -0.021 0.000 0.744 29 E HN 0.374 nan 8.360 nan 0.000 0.456 30 A N 0.729 123.539 122.820 -0.017 0.000 1.902 30 A HA -0.182 4.139 4.320 0.001 0.000 0.217 30 A C 2.174 179.737 177.584 -0.035 0.000 1.181 30 A CA 1.237 53.283 52.037 0.015 0.000 0.623 30 A CB -0.578 18.492 19.000 0.116 0.000 0.818 30 A HN 0.162 nan 8.150 nan 0.000 0.443 31 I N 0.216 120.717 120.570 -0.115 0.000 2.076 31 I HA -0.341 3.829 4.170 0.001 0.000 0.237 31 I C 2.619 178.600 176.117 -0.227 0.000 1.059 31 I CA 1.737 62.917 61.300 -0.199 0.000 1.317 31 I CB -0.610 37.195 38.000 -0.325 0.000 1.037 31 I HN 0.554 nan 8.210 nan 0.000 0.398 32 N N 1.834 120.407 118.700 -0.212 0.000 2.049 32 N HA -0.327 4.414 4.740 0.001 0.000 0.198 32 N C 1.871 177.288 175.510 -0.154 0.000 1.030 32 N CA 2.137 55.072 53.050 -0.193 0.000 0.870 32 N CB -0.290 38.111 38.487 -0.142 0.000 1.045 32 N HN 0.296 nan 8.380 nan 0.000 0.434 33 K N 0.048 120.384 120.400 -0.106 0.000 2.362 33 K HA -0.094 4.227 4.320 0.001 0.000 0.202 33 K C 0.569 177.125 176.600 -0.072 0.000 1.045 33 K CA 1.329 57.574 56.287 -0.071 0.000 0.936 33 K CB -0.097 32.377 32.500 -0.043 0.000 0.747 33 K HN 0.373 nan 8.250 nan 0.000 0.467 34 A N 0.865 123.621 122.820 -0.107 0.000 2.594 34 A HA 0.131 4.452 4.320 0.001 0.000 0.292 34 A C 0.164 177.631 177.584 -0.196 0.000 1.026 34 A CA -0.388 51.595 52.037 -0.089 0.000 0.983 34 A CB 0.128 19.112 19.000 -0.028 0.000 1.233 34 A HN 0.488 nan 8.150 nan 0.000 0.519 35 N N -2.228 116.284 118.700 -0.312 0.000 1.872 35 N HA 0.144 4.884 4.740 0.001 0.000 0.223 35 N C 0.892 176.171 175.510 -0.385 0.000 1.424 35 N CA 1.437 54.158 53.050 -0.548 0.000 0.710 35 N CB -0.182 37.448 38.487 -1.428 0.000 1.074 35 N HN 1.038 nan 8.380 nan 0.000 0.544 36 G N 2.107 110.756 108.800 -0.251 0.000 4.686 36 G HA2 -0.253 3.707 3.960 0.001 0.000 0.235 36 G HA3 -0.253 3.707 3.960 0.001 0.000 0.235 36 G C -0.063 174.732 174.900 -0.175 0.000 1.589 36 G CA -0.091 44.909 45.100 -0.166 0.000 1.172 36 G HN 0.331 nan 8.290 nan 0.000 0.660 37 I N 5.051 125.491 120.570 -0.216 0.000 3.450 37 I HA 0.015 4.185 4.170 0.001 0.000 0.336 37 I C -1.334 174.690 176.117 -0.156 0.000 1.252 37 I CA -0.056 61.136 61.300 -0.180 0.000 1.427 37 I CB -0.223 37.643 38.000 -0.224 0.000 1.367 37 I HN 0.206 nan 8.210 nan 0.000 0.485 38 P HA 0.012 nan 4.420 nan 0.000 0.269 38 P C 1.225 178.469 177.300 -0.094 0.000 1.209 38 P CA -0.234 62.812 63.100 -0.091 0.000 0.776 38 P CB 1.107 32.769 31.700 -0.064 0.000 0.876 39 V N 3.428 123.288 119.914 -0.089 0.000 2.226 39 V HA -0.350 3.770 4.120 0.001 0.000 0.254 39 V C 2.518 178.571 176.094 -0.069 0.000 1.065 39 V CA 3.289 65.538 62.300 -0.085 0.000 1.039 39 V CB -1.917 29.867 31.823 -0.064 0.000 0.653 39 V HN 0.737 nan 8.190 nan 0.000 0.450 40 A N -1.143 121.646 122.820 -0.052 0.000 2.259 40 A HA -0.149 4.171 4.320 0.001 0.000 0.212 40 A C 1.905 179.466 177.584 -0.038 0.000 1.178 40 A CA 1.624 53.637 52.037 -0.039 0.000 0.734 40 A CB -0.677 18.306 19.000 -0.029 0.000 0.774 40 A HN 0.731 nan 8.150 nan 0.000 0.481 41 N N -1.257 117.413 118.700 -0.050 0.000 2.317 41 N HA 0.026 4.766 4.740 0.001 0.000 0.199 41 N C -0.169 175.310 175.510 -0.051 0.000 1.145 41 N CA -0.065 52.958 53.050 -0.045 0.000 0.882 41 N CB 0.327 38.785 38.487 -0.049 0.000 1.113 41 N HN 0.556 nan 8.380 nan 0.000 0.486 42 Q N 1.877 121.634 119.800 -0.072 0.000 2.300 42 Q HA 0.085 4.425 4.340 0.001 0.000 0.262 42 Q C -0.241 175.719 176.000 -0.066 0.000 1.109 42 Q CA 0.305 56.056 55.803 -0.087 0.000 0.905 42 Q CB 0.723 29.379 28.738 -0.136 0.000 1.280 42 Q HN 0.133 nan 8.270 nan 0.000 0.426 43 R N 4.607 125.082 120.500 -0.040 0.000 2.215 43 R HA 0.305 4.646 4.340 0.001 0.000 0.336 43 R C -1.171 175.119 176.300 -0.016 0.000 0.996 43 R CA -0.416 55.669 56.100 -0.026 0.000 0.847 43 R CB 0.425 30.720 30.300 -0.009 0.000 1.127 43 R HN 0.554 nan 8.270 nan 0.000 0.465 44 L N 6.763 127.967 121.223 -0.030 0.000 2.264 44 L HA 0.429 4.769 4.340 0.001 0.000 0.289 44 L C -0.200 176.680 176.870 0.018 0.000 1.044 44 L CA -0.633 54.201 54.840 -0.011 0.000 0.807 44 L CB 1.365 43.387 42.059 -0.062 0.000 1.192 44 L HN 0.604 nan 8.230 nan 0.000 0.425 45 I N 3.907 124.527 120.570 0.083 0.000 2.382 45 I HA 0.298 4.468 4.170 0.001 0.000 0.286 45 I C -0.954 175.275 176.117 0.187 0.000 1.002 45 I CA -0.509 60.840 61.300 0.081 0.000 1.135 45 I CB 1.487 39.508 38.000 0.036 0.000 1.288 45 I HN 0.420 nan 8.210 nan 0.000 0.448 46 Y N 4.862 125.161 120.300 -0.003 0.000 2.446 46 Y HA 0.327 4.877 4.550 0.000 0.000 0.345 46 Y C 0.845 176.769 175.900 0.039 0.000 0.984 46 Y CA -0.663 57.468 58.100 0.053 0.000 1.058 46 Y CB 1.884 40.379 38.460 0.057 0.000 1.220 46 Y HN 0.590 nan 8.280 nan 0.000 0.455 47 S N 3.997 119.471 115.700 -0.377 0.000 3.550 47 S HA -0.192 4.278 4.470 0.001 0.000 0.372 47 S C 0.984 175.547 174.600 -0.061 0.000 0.966 47 S CA 1.479 59.523 58.200 -0.260 0.000 1.229 47 S CB -1.692 61.392 63.200 -0.194 0.000 0.917 47 S HN 2.006 nan 8.310 nan 0.000 0.496 48 G N -0.382 108.378 108.800 -0.066 0.000 2.168 48 G HA2 -0.322 3.638 3.960 0.001 0.000 0.263 48 G HA3 -0.322 3.638 3.960 0.001 0.000 0.263 48 G C -0.143 174.761 174.900 0.008 0.000 0.977 48 G CA 1.077 46.160 45.100 -0.029 0.000 0.659 48 G HN 0.698 nan 8.290 nan 0.000 0.533 49 K N -0.672 119.745 120.400 0.028 0.000 2.328 49 K HA 0.735 5.055 4.320 0.001 0.000 0.246 49 K C -0.217 176.387 176.600 0.006 0.000 0.955 49 K CA -1.005 55.310 56.287 0.048 0.000 0.817 49 K CB 2.434 35.004 32.500 0.117 0.000 1.208 49 K HN 0.134 nan 8.250 nan 0.000 0.432 50 I N 3.401 123.975 120.570 0.007 0.000 2.371 50 I HA 0.156 4.326 4.170 0.001 0.000 0.290 50 I C -0.719 175.353 176.117 -0.074 0.000 1.028 50 I CA -0.622 60.666 61.300 -0.020 0.000 1.345 50 I CB 0.472 38.475 38.000 0.005 0.000 1.407 50 I HN 0.380 nan 8.210 nan 0.000 0.501 51 L N 8.290 129.403 121.223 -0.183 0.000 2.418 51 L HA 0.210 4.551 4.340 0.001 0.000 0.274 51 L C 0.167 177.015 176.870 -0.037 0.000 1.135 51 L CA -0.092 54.538 54.840 -0.350 0.000 0.870 51 L CB 0.058 41.895 42.059 -0.371 0.000 1.154 51 L HN 0.563 nan 8.230 nan 0.000 0.462 52 K N 1.907 122.394 120.400 0.144 0.000 2.098 52 K HA 0.126 4.446 4.320 0.001 0.000 0.261 52 K C 0.270 176.953 176.600 0.138 0.000 0.987 52 K CA -0.808 55.561 56.287 0.137 0.000 0.916 52 K CB 1.374 33.967 32.500 0.155 0.000 1.039 52 K HN 0.398 nan 8.250 nan 0.000 0.455 53 D N 1.164 121.614 120.400 0.083 0.000 2.117 53 D HA -0.150 4.491 4.640 0.001 0.000 0.197 53 D C 0.624 176.968 176.300 0.074 0.000 0.987 53 D CA 1.386 55.426 54.000 0.067 0.000 0.829 53 D CB 0.060 40.882 40.800 0.036 0.000 0.961 53 D HN 0.583 nan 8.370 nan 0.000 0.460 54 D N 0.284 120.723 120.400 0.066 0.000 2.561 54 D HA -0.008 4.633 4.640 0.001 0.000 0.232 54 D C -0.005 176.321 176.300 0.043 0.000 1.198 54 D CA -0.097 53.931 54.000 0.046 0.000 0.826 54 D CB 0.097 40.914 40.800 0.029 0.000 0.992 54 D HN 0.039 nan 8.370 nan 0.000 0.490 55 Q N 0.708 120.554 119.800 0.077 0.000 2.345 55 Q HA 0.284 4.624 4.340 0.001 0.000 0.268 55 Q C 0.009 176.036 176.000 0.045 0.000 1.054 55 Q CA -0.455 55.371 55.803 0.038 0.000 0.835 55 Q CB 2.235 31.008 28.738 0.059 0.000 1.339 55 Q HN 0.241 nan 8.270 nan 0.000 0.447 56 T N -2.150 112.377 114.554 -0.045 0.000 2.901 56 T HA 0.154 4.504 4.350 0.001 0.000 0.301 56 T C 1.452 176.138 174.700 -0.023 0.000 1.012 56 T CA -0.565 61.510 62.100 -0.041 0.000 1.135 56 T CB 0.610 69.432 68.868 -0.077 0.000 0.936 56 T HN 0.297 nan 8.240 nan 0.000 0.539 57 V N 2.730 122.646 119.914 0.003 0.000 2.568 57 V HA -0.188 3.932 4.120 0.001 0.000 0.253 57 V C 2.665 178.725 176.094 -0.057 0.000 1.072 57 V CA 2.385 64.683 62.300 -0.003 0.000 1.084 57 V CB -1.004 30.693 31.823 -0.210 0.000 0.676 57 V HN 1.095 nan 8.190 nan 0.000 0.469 58 E N 0.521 120.651 120.200 -0.116 0.000 2.435 58 E HA -0.116 4.235 4.350 0.001 0.000 0.195 58 E C 2.043 178.494 176.600 -0.249 0.000 1.029 58 E CA 0.916 57.230 56.400 -0.143 0.000 0.865 58 E CB -0.311 29.327 29.700 -0.104 0.000 0.833 58 E HN 0.623 nan 8.360 nan 0.000 0.510 59 S N 0.103 115.608 115.700 -0.326 0.000 2.419 59 S HA -0.198 4.272 4.470 0.001 0.000 0.233 59 S C 1.290 175.398 174.600 -0.820 0.000 1.016 59 S CA 0.696 58.564 58.200 -0.554 0.000 0.974 59 S CB -0.605 62.258 63.200 -0.560 0.000 0.786 59 S HN 0.462 nan 8.310 nan 0.000 0.492 60 Y N 0.962 121.059 120.300 -0.339 0.000 2.490 60 Y HA 0.281 4.831 4.550 0.000 0.000 0.281 60 Y C 0.683 176.503 175.900 -0.134 0.000 1.174 60 Y CA 0.099 58.071 58.100 -0.213 0.000 1.295 60 Y CB -0.701 37.715 38.460 -0.074 0.000 1.062 60 Y HN 0.483 nan 8.280 nan 0.000 0.522 61 H N -2.264 116.842 119.070 0.060 0.000 3.022 61 H HA -0.172 4.384 4.556 0.001 0.000 0.258 61 H C -0.017 175.278 175.328 -0.056 0.000 1.212 61 H CA 0.338 56.399 56.048 0.021 0.000 1.126 61 H CB -2.261 27.555 29.762 0.089 0.000 1.267 61 H HN 0.204 nan 8.280 nan 0.000 0.345 62 I N 2.814 123.276 120.570 -0.179 0.000 2.907 62 I HA -0.119 4.051 4.170 0.001 0.000 0.285 62 I C 0.998 176.915 176.117 -0.333 0.000 1.189 62 I CA 0.727 61.736 61.300 -0.485 0.000 1.376 62 I CB 0.138 37.766 38.000 -0.620 0.000 1.420 62 I HN 0.238 nan 8.210 nan 0.000 0.544 63 Q N 4.639 124.142 119.800 -0.496 0.000 2.368 63 Q HA 0.133 4.473 4.340 0.001 0.000 0.237 63 Q C -0.237 175.558 176.000 -0.342 0.000 0.987 63 Q CA -0.637 54.870 55.803 -0.493 0.000 0.896 63 Q CB 0.740 29.058 28.738 -0.700 0.000 1.241 63 Q HN 0.420 nan 8.270 nan 0.000 0.485 64 D N -0.289 120.024 120.400 -0.145 0.000 2.488 64 D HA 0.116 4.757 4.640 0.001 0.000 0.238 64 D C 0.953 177.328 176.300 0.125 0.000 1.138 64 D CA 1.817 55.808 54.000 -0.015 0.000 0.873 64 D CB 0.303 41.103 40.800 0.000 0.000 1.183 64 D HN 0.742 nan 8.370 nan 0.000 0.458 65 G N 2.590 111.512 108.800 0.203 0.000 2.179 65 G HA2 -0.244 3.716 3.960 0.001 0.000 0.260 65 G HA3 -0.244 3.716 3.960 0.001 0.000 0.260 65 G C 0.380 175.529 174.900 0.416 0.000 0.977 65 G CA 0.343 45.642 45.100 0.331 0.000 0.641 65 G HN 0.736 nan 8.290 nan 0.000 0.533 66 H N 0.334 119.523 119.070 0.199 0.000 2.488 66 H HA 0.508 5.065 4.556 0.001 0.000 0.347 66 H C -0.071 175.415 175.328 0.264 0.000 1.174 66 H CA -0.039 56.142 56.048 0.222 0.000 1.307 66 H CB 1.265 31.221 29.762 0.322 0.000 1.517 66 H HN 0.206 nan 8.280 nan 0.000 0.554 67 S N 1.681 117.572 115.700 0.318 0.000 2.499 67 S HA 0.212 4.682 4.470 0.001 0.000 0.279 67 S C -0.153 174.697 174.600 0.417 0.000 1.219 67 S CA -0.787 57.571 58.200 0.265 0.000 1.062 67 S CB 1.128 64.358 63.200 0.051 0.000 0.978 67 S HN 0.243 nan 8.310 nan 0.000 0.489 68 V N 4.249 124.387 119.914 0.372 0.000 2.398 68 V HA 0.309 4.429 4.120 0.001 0.000 0.286 68 V C -0.432 175.825 176.094 0.273 0.000 1.026 68 V CA -0.758 61.801 62.300 0.431 0.000 0.868 68 V CB 0.949 33.011 31.823 0.397 0.000 0.982 68 V HN 0.802 nan 8.190 nan 0.000 0.443 69 H N 3.790 122.968 119.070 0.180 0.000 2.505 69 H HA 0.580 5.137 4.556 0.001 0.000 0.351 69 H C -0.344 175.037 175.328 0.089 0.000 1.151 69 H CA -0.504 55.619 56.048 0.125 0.000 1.339 69 H CB 1.227 31.040 29.762 0.086 0.000 1.483 69 H HN 0.448 nan 8.280 nan 0.000 0.558 70 L N 3.410 124.746 121.223 0.189 0.000 2.316 70 L HA 0.389 4.729 4.340 0.001 0.000 0.280 70 L C -1.391 175.545 176.870 0.110 0.000 1.006 70 L CA -0.642 54.262 54.840 0.107 0.000 0.836 70 L CB 0.900 43.002 42.059 0.072 0.000 1.221 70 L HN 0.396 nan 8.230 nan 0.000 0.418 71 V N 5.864 125.821 119.914 0.071 0.000 2.347 71 V HA 0.401 4.521 4.120 0.001 0.000 0.280 71 V C 0.168 176.277 176.094 0.024 0.000 1.021 71 V CA -0.828 61.505 62.300 0.055 0.000 0.847 71 V CB 1.105 32.955 31.823 0.045 0.000 0.990 71 V HN 0.667 nan 8.190 nan 0.000 0.444 72 K N 3.542 123.957 120.400 0.024 0.000 2.298 72 K HA 0.609 4.930 4.320 0.001 0.000 0.280 72 K C -0.265 176.336 176.600 0.003 0.000 1.032 72 K CA -0.180 56.108 56.287 0.002 0.000 0.958 72 K CB 0.908 33.412 32.500 0.006 0.000 0.978 72 K HN 0.628 nan 8.250 nan 0.000 0.472 73 S N 1.764 117.459 115.700 -0.008 0.000 2.618 73 S HA 0.479 4.949 4.470 0.001 0.000 0.277 73 S C -1.046 173.549 174.600 -0.008 0.000 1.138 73 S CA -1.001 57.196 58.200 -0.005 0.000 0.844 73 S CB 2.272 65.469 63.200 -0.005 0.000 1.127 73 S HN 0.736 nan 8.310 nan 0.000 0.474 74 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 74 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 74 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 74 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 74 Q HN 0.000 nan 8.270 nan 0.000 0.481