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 3ld7_1_A DATA FIRST_RESID 39 DATA SEQUENCE GDEVVAIISQ NGKVIREIPL TGHKGNEQFT IKGKGAQYNL XEVDGERIRI DATA SEQUENCE KEDNSPDQVG VKXGWKSKAG DTIVCLPHKV FVEIKST 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 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 39 G C 0.000 174.902 174.900 0.003 0.000 0.946 39 G CA 0.000 45.100 45.100 0.001 0.000 0.502 40 D N 0.460 120.862 120.400 0.003 0.000 2.339 40 D HA 0.462 5.102 4.640 0.001 0.000 0.245 40 D C -0.247 176.057 176.300 0.006 0.000 1.115 40 D CA 0.226 54.230 54.000 0.005 0.000 0.917 40 D CB 1.026 41.829 40.800 0.006 0.000 1.192 40 D HN 0.305 nan 8.370 nan 0.000 0.428 41 E N 0.875 121.079 120.200 0.008 0.000 2.176 41 E HA 0.460 4.810 4.350 0.001 0.000 0.267 41 E C -0.772 175.834 176.600 0.010 0.000 0.893 41 E CA -0.947 55.458 56.400 0.009 0.000 0.761 41 E CB 1.885 31.591 29.700 0.009 0.000 1.133 41 E HN 0.301 nan 8.360 nan 0.000 0.409 42 V N -0.214 119.706 119.914 0.011 0.000 3.001 42 V HA 0.747 4.868 4.120 0.001 0.000 0.314 42 V C -0.629 175.470 176.094 0.008 0.000 1.099 42 V CA -0.792 61.514 62.300 0.009 0.000 0.989 42 V CB 1.968 33.795 31.823 0.008 0.000 1.040 42 V HN 0.351 nan 8.190 nan 0.000 0.434 43 V N 1.705 121.622 119.914 0.004 0.000 2.656 43 V HA 0.859 4.980 4.120 0.001 0.000 0.307 43 V C 0.381 176.472 176.094 -0.006 0.000 1.051 43 V CA -0.148 62.152 62.300 0.000 0.000 0.893 43 V CB 1.737 33.560 31.823 0.001 0.000 0.999 43 V HN 1.431 nan 8.190 nan 0.000 0.426 44 A N 5.714 128.529 122.820 -0.008 0.000 2.274 44 A HA 0.793 5.114 4.320 0.001 0.000 0.309 44 A C -0.541 177.037 177.584 -0.010 0.000 1.226 44 A CA -0.405 51.624 52.037 -0.014 0.000 0.853 44 A CB 0.216 19.215 19.000 -0.001 0.000 1.146 44 A HN 0.615 nan 8.150 nan 0.000 0.518 45 I N 3.888 124.443 120.570 -0.024 0.000 2.312 45 I HA 0.318 4.488 4.170 0.001 0.000 0.290 45 I C -0.692 175.422 176.117 -0.005 0.000 1.008 45 I CA -0.351 60.948 61.300 -0.002 0.000 1.226 45 I CB 0.728 38.737 38.000 0.016 0.000 1.371 45 I HN 0.416 nan 8.210 nan 0.000 0.468 46 I N 6.088 126.684 120.570 0.043 0.000 2.362 46 I HA 0.323 4.494 4.170 0.001 0.000 0.289 46 I C 0.392 176.574 176.117 0.108 0.000 0.994 46 I CA 0.101 61.451 61.300 0.082 0.000 1.158 46 I CB 1.660 39.770 38.000 0.184 0.000 1.315 46 I HN 0.614 nan 8.210 nan 0.000 0.451 47 S N 5.028 120.808 115.700 0.133 0.000 2.599 47 S HA 0.731 5.201 4.470 0.001 0.000 0.294 47 S C -0.896 173.789 174.600 0.141 0.000 1.094 47 S CA -0.835 57.449 58.200 0.140 0.000 0.931 47 S CB 2.128 65.428 63.200 0.168 0.000 1.093 47 S HN 0.629 nan 8.310 nan 0.000 0.488 48 Q N 0.961 120.826 119.800 0.109 0.000 2.292 48 Q HA 0.349 4.689 4.340 0.001 0.000 0.270 48 Q C -0.797 175.244 176.000 0.069 0.000 1.024 48 Q CA -0.339 55.521 55.803 0.094 0.000 0.768 48 Q CB 0.871 29.660 28.738 0.085 0.000 1.250 48 Q HN 0.894 nan 8.270 nan 0.000 0.447 49 N N 2.848 121.583 118.700 0.060 0.000 2.721 49 N HA -0.251 4.489 4.740 0.001 0.000 0.249 49 N C 0.497 176.024 175.510 0.029 0.000 1.072 49 N CA 2.130 55.201 53.050 0.035 0.000 0.710 49 N CB -1.191 37.312 38.487 0.026 0.000 0.993 49 N HN 1.119 nan 8.380 nan 0.000 0.547 50 G N -1.654 107.171 108.800 0.042 0.000 2.234 50 G HA2 -0.363 3.598 3.960 0.001 0.000 0.260 50 G HA3 -0.363 3.598 3.960 0.001 0.000 0.260 50 G C 0.056 174.986 174.900 0.050 0.000 0.987 50 G CA 0.788 45.912 45.100 0.039 0.000 0.625 50 G HN 0.609 nan 8.290 nan 0.000 0.532 51 K N 0.767 121.197 120.400 0.050 0.000 2.227 51 K HA 0.541 4.861 4.320 0.001 0.000 0.280 51 K C 0.397 177.031 176.600 0.056 0.000 1.041 51 K CA -0.669 55.645 56.287 0.044 0.000 0.905 51 K CB 2.295 34.815 32.500 0.034 0.000 1.068 51 K HN 0.049 nan 8.250 nan 0.000 0.470 52 V N 5.526 125.469 119.914 0.048 0.000 2.521 52 V HA 0.016 4.137 4.120 0.001 0.000 0.286 52 V C 1.309 177.422 176.094 0.033 0.000 1.034 52 V CA 0.323 62.652 62.300 0.048 0.000 1.045 52 V CB 0.491 32.337 31.823 0.037 0.000 0.974 52 V HN 0.740 nan 8.190 nan 0.000 0.480 53 I N 3.425 124.019 120.570 0.040 0.000 2.810 53 I HA 0.207 4.378 4.170 0.001 0.000 0.262 53 I C 0.880 176.966 176.117 -0.052 0.000 1.131 53 I CA 0.570 61.881 61.300 0.017 0.000 1.453 53 I CB 0.153 38.199 38.000 0.077 0.000 1.161 53 I HN 0.485 nan 8.210 nan 0.000 0.444 54 R N 1.428 121.900 120.500 -0.048 0.000 2.651 54 R HA 0.453 4.794 4.340 0.001 0.000 0.278 54 R C -1.196 175.076 176.300 -0.046 0.000 1.010 54 R CA -0.469 55.563 56.100 -0.113 0.000 0.896 54 R CB 2.025 32.162 30.300 -0.272 0.000 1.211 54 R HN 0.059 nan 8.270 nan 0.000 0.456 55 E N 3.155 123.325 120.200 -0.050 0.000 2.155 55 E HA 0.452 4.802 4.350 0.001 0.000 0.264 55 E C -0.366 176.211 176.600 -0.038 0.000 0.886 55 E CA -0.445 55.939 56.400 -0.026 0.000 0.752 55 E CB 2.059 31.751 29.700 -0.013 0.000 1.133 55 E HN 0.362 nan 8.360 nan 0.000 0.414 56 I N 4.461 125.013 120.570 -0.030 0.000 2.420 56 I HA 0.255 4.426 4.170 0.001 0.000 0.282 56 I C -2.447 173.653 176.117 -0.029 0.000 1.019 56 I CA -2.464 58.810 61.300 -0.043 0.000 1.130 56 I CB 1.584 39.552 38.000 -0.054 0.000 1.262 56 I HN 0.130 nan 8.210 nan 0.000 0.454 57 P HA 0.162 nan 4.420 nan 0.000 0.271 57 P C 0.475 177.782 177.300 0.013 0.000 1.233 57 P CA 0.069 63.171 63.100 0.004 0.000 0.764 57 P CB 0.814 32.523 31.700 0.015 0.000 0.825 58 L N 1.329 122.564 121.223 0.020 0.000 2.354 58 L HA 0.062 4.403 4.340 0.001 0.000 0.212 58 L C 0.738 177.654 176.870 0.077 0.000 1.091 58 L CA 0.749 55.613 54.840 0.040 0.000 0.828 58 L CB -0.322 41.753 42.059 0.027 0.000 0.973 58 L HN 0.279 nan 8.230 nan 0.000 0.461 59 T N 0.801 115.385 114.554 0.050 0.000 2.769 59 T HA 0.361 4.712 4.350 0.001 0.000 0.293 59 T C 1.051 175.780 174.700 0.049 0.000 0.931 59 T CA 0.691 62.816 62.100 0.041 0.000 1.139 59 T CB 0.915 69.797 68.868 0.024 0.000 0.881 59 T HN 0.528 nan 8.240 nan 0.000 0.532 60 G N 2.582 111.409 108.800 0.044 0.000 2.175 60 G HA2 -0.245 3.715 3.960 0.001 0.000 0.244 60 G HA3 -0.245 3.715 3.960 0.001 0.000 0.244 60 G C 0.036 174.961 174.900 0.042 0.000 0.982 60 G CA 0.079 45.197 45.100 0.031 0.000 0.641 60 G HN 0.980 nan 8.290 nan 0.000 0.527 61 H N 1.504 120.573 119.070 -0.001 0.000 2.803 61 H HA 0.632 5.189 4.556 0.001 0.000 0.330 61 H C 0.338 175.664 175.328 -0.003 0.000 1.057 61 H CA 0.579 56.630 56.048 0.004 0.000 1.458 61 H CB 0.439 30.211 29.762 0.016 0.000 1.470 61 H HN 0.310 nan 8.280 nan 0.000 0.560 62 K N 3.659 123.656 120.400 -0.672 0.000 2.426 62 K HA 0.569 4.890 4.320 0.001 0.000 0.251 62 K C -0.480 175.810 176.600 -0.516 0.000 0.941 62 K CA -0.470 55.555 56.287 -0.437 0.000 0.808 62 K CB 2.372 34.746 32.500 -0.210 0.000 1.265 62 K HN 1.015 nan 8.250 nan 0.000 0.432 63 G N 1.525 110.181 108.800 -0.241 0.000 2.566 63 G HA2 -0.200 3.760 3.960 0.001 0.000 0.599 63 G HA3 -0.200 3.760 3.960 0.001 0.000 0.599 63 G C -1.494 173.439 174.900 0.056 0.000 1.292 63 G CA -0.866 44.174 45.100 -0.100 0.000 0.922 63 G HN 0.662 nan 8.290 nan 0.000 0.514 64 N N -0.125 118.644 118.700 0.115 0.000 2.314 64 N HA 0.545 5.285 4.740 0.001 0.000 0.294 64 N C -0.830 174.797 175.510 0.195 0.000 1.029 64 N CA -0.508 52.650 53.050 0.180 0.000 0.845 64 N CB 1.789 40.353 38.487 0.128 0.000 1.321 64 N HN 0.714 nan 8.380 nan 0.000 0.481 65 E N 2.561 122.899 120.200 0.230 0.000 2.248 65 E HA 0.304 4.654 4.350 0.001 0.000 0.267 65 E C -1.447 175.271 176.600 0.196 0.000 0.877 65 E CA -0.501 56.022 56.400 0.205 0.000 0.759 65 E CB 1.293 31.122 29.700 0.216 0.000 1.182 65 E HN 0.574 nan 8.360 nan 0.000 0.418 66 Q N 2.940 122.845 119.800 0.175 0.000 2.365 66 Q HA 0.502 4.843 4.340 0.001 0.000 0.269 66 Q C -1.189 174.938 176.000 0.212 0.000 1.061 66 Q CA -0.884 54.991 55.803 0.120 0.000 0.816 66 Q CB 2.004 30.776 28.738 0.057 0.000 1.325 66 Q HN 0.464 nan 8.270 nan 0.000 0.446 67 F N -2.222 117.748 119.950 0.035 0.000 2.613 67 F HA 0.687 5.215 4.527 0.001 0.000 0.310 67 F C -0.908 174.917 175.800 0.042 0.000 1.085 67 F CA -0.931 57.087 58.000 0.031 0.000 0.945 67 F CB 1.487 40.500 39.000 0.023 0.000 1.298 67 F HN 0.187 nan 8.300 nan 0.000 0.455 68 T N 3.769 118.412 114.554 0.148 0.000 2.794 68 T HA 0.571 4.922 4.350 0.001 0.000 0.280 68 T C -0.164 174.635 174.700 0.164 0.000 0.987 68 T CA -0.368 61.785 62.100 0.087 0.000 0.993 68 T CB 1.027 69.942 68.868 0.080 0.000 0.939 68 T HN 0.536 nan 8.240 nan 0.000 0.449 69 I N 3.685 124.331 120.570 0.126 0.000 2.312 69 I HA 0.293 4.464 4.170 0.001 0.000 0.291 69 I C 0.450 176.633 176.117 0.110 0.000 1.031 69 I CA -0.507 60.878 61.300 0.141 0.000 1.293 69 I CB 0.725 38.800 38.000 0.125 0.000 1.403 69 I HN 0.324 nan 8.210 nan 0.000 0.484 70 K N 4.803 125.255 120.400 0.087 0.000 2.185 70 K HA 0.548 4.869 4.320 0.001 0.000 0.269 70 K C 0.320 176.928 176.600 0.014 0.000 0.987 70 K CA -0.415 55.906 56.287 0.057 0.000 0.865 70 K CB 2.037 34.565 32.500 0.047 0.000 1.090 70 K HN 0.754 nan 8.250 nan 0.000 0.450 71 G N 1.720 110.496 108.800 -0.039 0.000 2.702 71 G HA2 0.228 4.188 3.960 0.001 0.000 0.254 71 G HA3 0.228 4.188 3.960 0.001 0.000 0.254 71 G C -0.572 174.295 174.900 -0.055 0.000 1.380 71 G CA -0.584 44.473 45.100 -0.072 0.000 1.042 71 G HN 0.298 nan 8.290 nan 0.000 0.557 72 K N 0.117 120.482 120.400 -0.058 0.000 2.414 72 K HA 0.373 4.693 4.320 0.001 0.000 0.272 72 K C 1.218 177.789 176.600 -0.048 0.000 0.993 72 K CA 0.766 57.030 56.287 -0.040 0.000 0.964 72 K CB 0.298 32.780 32.500 -0.029 0.000 0.925 72 K HN 1.154 nan 8.250 nan 0.000 0.487 73 G N 1.711 110.496 108.800 -0.025 0.000 2.591 73 G HA2 -0.361 3.600 3.960 0.001 0.000 0.298 73 G HA3 -0.361 3.600 3.960 0.001 0.000 0.298 73 G C 0.541 175.434 174.900 -0.012 0.000 1.195 73 G CA 0.721 45.811 45.100 -0.016 0.000 0.989 73 G HN 0.754 nan 8.290 nan 0.000 0.551 74 A N -0.014 122.804 122.820 -0.004 0.000 2.430 74 A HA 0.565 4.886 4.320 0.001 0.000 0.243 74 A C 0.945 178.560 177.584 0.051 0.000 1.254 74 A CA 0.937 52.992 52.037 0.030 0.000 0.914 74 A CB 0.069 19.098 19.000 0.048 0.000 0.998 74 A HN 0.657 nan 8.150 nan 0.000 0.515 75 Q N 0.287 120.037 119.800 -0.083 0.000 2.300 75 Q HA 0.376 4.716 4.340 0.001 0.000 0.280 75 Q C -0.669 175.247 176.000 -0.140 0.000 1.033 75 Q CA 0.528 56.135 55.803 -0.326 0.000 0.903 75 Q CB 0.171 28.448 28.738 -0.769 0.000 1.195 75 Q HN 0.686 nan 8.270 nan 0.000 0.386 76 Y N -0.629 119.575 120.300 -0.161 0.000 2.625 76 Y HA 0.595 5.146 4.550 0.001 0.000 0.338 76 Y C -1.370 174.586 175.900 0.094 0.000 1.123 76 Y CA -1.330 56.747 58.100 -0.039 0.000 1.046 76 Y CB 1.715 40.164 38.460 -0.018 0.000 1.299 76 Y HN 0.441 nan 8.280 nan 0.000 0.464 77 N N 2.537 121.284 118.700 0.078 0.000 2.430 77 N HA 0.369 5.109 4.740 0.001 0.000 0.290 77 N C -1.782 173.756 175.510 0.047 0.000 1.063 77 N CA -0.482 52.551 53.050 -0.029 0.000 0.883 77 N CB 2.986 41.459 38.487 -0.024 0.000 1.465 77 N HN 0.685 nan 8.380 nan 0.000 0.493 81 V N 3.619 123.651 119.914 0.196 0.000 2.384 81 V HA 0.431 4.551 4.120 0.001 0.000 0.287 81 V C -0.687 175.572 176.094 0.275 0.000 1.020 81 V CA -0.485 61.944 62.300 0.216 0.000 0.850 81 V CB 1.619 33.461 31.823 0.031 0.000 0.987 81 V HN 0.687 nan 8.190 nan 0.000 0.436 82 D N 3.605 124.166 120.400 0.268 0.000 2.549 82 D HA 0.600 5.240 4.640 0.001 0.000 0.251 82 D C 0.642 176.964 176.300 0.036 0.000 1.153 82 D CA 0.963 55.044 54.000 0.135 0.000 0.861 82 D CB 1.524 42.336 40.800 0.020 0.000 1.207 82 D HN 0.831 nan 8.370 nan 0.000 0.543 83 G N 3.681 112.557 108.800 0.127 0.000 2.622 83 G HA2 -0.342 3.618 3.960 0.001 0.000 0.307 83 G HA3 -0.342 3.618 3.960 0.001 0.000 0.307 83 G C 0.584 175.596 174.900 0.187 0.000 1.226 83 G CA 0.399 45.547 45.100 0.080 0.000 0.997 83 G HN 0.608 nan 8.290 nan 0.000 0.551 84 E N 1.408 121.636 120.200 0.047 0.000 2.419 84 E HA 0.207 4.558 4.350 0.001 0.000 0.190 84 E C 0.931 177.546 176.600 0.024 0.000 1.040 84 E CA 0.005 56.436 56.400 0.052 0.000 0.900 84 E CB 0.317 30.030 29.700 0.022 0.000 1.054 84 E HN 0.386 nan 8.360 nan 0.000 0.462 85 R N 0.773 121.276 120.500 0.006 0.000 2.778 85 R HA 0.648 4.989 4.340 0.001 0.000 0.277 85 R C -0.664 175.802 176.300 0.276 0.000 0.977 85 R CA -0.708 55.432 56.100 0.068 0.000 0.950 85 R CB 2.326 32.533 30.300 -0.156 0.000 1.165 85 R HN -0.011 nan 8.270 nan 0.000 0.474 86 I N 1.231 122.028 120.570 0.378 0.000 2.730 86 I HA 0.554 4.725 4.170 0.001 0.000 0.298 86 I C -1.160 175.088 176.117 0.218 0.000 1.089 86 I CA -0.855 60.635 61.300 0.316 0.000 1.041 86 I CB 1.758 39.833 38.000 0.124 0.000 1.235 86 I HN 0.751 nan 8.210 nan 0.000 0.423 87 R N 5.778 126.227 120.500 -0.084 0.000 2.752 87 R HA 0.560 4.901 4.340 0.001 0.000 0.271 87 R C -1.881 174.231 176.300 -0.313 0.000 1.026 87 R CA -0.955 54.941 56.100 -0.340 0.000 0.901 87 R CB 1.200 30.966 30.300 -0.890 0.000 1.243 87 R HN 0.492 nan 8.270 nan 0.000 0.463 88 I N 2.533 122.931 120.570 -0.287 0.000 2.363 88 I HA 0.092 4.262 4.170 0.001 0.000 0.292 88 I C 1.404 177.347 176.117 -0.291 0.000 1.075 88 I CA -0.199 60.948 61.300 -0.255 0.000 1.333 88 I CB 1.240 39.120 38.000 -0.199 0.000 1.415 88 I HN 0.791 nan 8.210 nan 0.000 0.502 89 K N 5.560 125.800 120.400 -0.266 0.000 2.062 89 K HA -0.007 4.314 4.320 0.001 0.000 0.205 89 K C 0.581 177.089 176.600 -0.152 0.000 1.051 89 K CA 1.245 57.389 56.287 -0.238 0.000 0.941 89 K CB 0.399 32.801 32.500 -0.163 0.000 0.719 89 K HN 0.714 nan 8.250 nan 0.000 0.440 90 E N 0.209 120.346 120.200 -0.106 0.000 2.380 90 E HA 0.109 4.460 4.350 0.001 0.000 0.281 90 E C -2.099 174.430 176.600 -0.119 0.000 0.999 90 E CA -0.646 55.718 56.400 -0.059 0.000 0.800 90 E CB 1.568 31.295 29.700 0.045 0.000 1.228 90 E HN 0.299 nan 8.360 nan 0.000 0.436 91 D N 1.204 121.457 120.400 -0.244 0.000 2.639 91 D HA 0.184 4.825 4.640 0.001 0.000 0.271 91 D C -0.549 175.465 176.300 -0.477 0.000 1.254 91 D CA -0.621 53.023 54.000 -0.594 0.000 0.810 91 D CB 0.306 40.857 40.800 -0.415 0.000 1.351 91 D HN 0.384 nan 8.370 nan 0.000 0.427 92 N N -0.448 117.922 118.700 -0.550 0.000 2.320 92 N HA 0.121 4.862 4.740 0.001 0.000 0.237 92 N C -0.450 175.018 175.510 -0.069 0.000 1.129 92 N CA -0.361 52.594 53.050 -0.159 0.000 0.854 92 N CB -0.231 38.270 38.487 0.023 0.000 1.083 92 N HN 0.490 nan 8.380 nan 0.000 0.504 93 S N 0.360 115.909 115.700 -0.251 0.000 2.568 93 S HA 0.171 4.641 4.470 0.001 0.000 0.282 93 S C -1.114 173.387 174.600 -0.164 0.000 1.338 93 S CA -0.734 57.243 58.200 -0.372 0.000 1.045 93 S CB 1.077 63.911 63.200 -0.610 0.000 0.873 93 S HN 0.110 nan 8.310 nan 0.000 0.516 94 P HA -0.054 nan 4.420 nan 0.000 0.221 94 P C 0.544 177.799 177.300 -0.075 0.000 1.150 94 P CA 1.211 64.273 63.100 -0.063 0.000 0.800 94 P CB -0.073 31.606 31.700 -0.035 0.000 0.787 95 D N -1.807 118.531 120.400 -0.103 0.000 2.388 95 D HA -0.060 4.580 4.640 0.001 0.000 0.208 95 D C 0.872 177.116 176.300 -0.093 0.000 1.035 95 D CA 0.298 54.247 54.000 -0.085 0.000 0.875 95 D CB -0.763 39.991 40.800 -0.077 0.000 0.984 95 D HN -0.089 nan 8.370 nan 0.000 0.508 96 Q N -0.368 119.356 119.800 -0.127 0.000 2.439 96 Q HA -0.158 4.183 4.340 0.001 0.000 0.247 96 Q C 1.524 177.460 176.000 -0.106 0.000 0.899 96 Q CA 0.684 56.412 55.803 -0.124 0.000 1.201 96 Q CB -2.361 26.320 28.738 -0.096 0.000 1.608 96 Q HN 0.370 nan 8.270 nan 0.000 0.563 97 V N -0.801 119.053 119.914 -0.099 0.000 2.343 97 V HA -0.201 3.919 4.120 0.001 0.000 0.247 97 V C 2.316 178.363 176.094 -0.078 0.000 1.051 97 V CA 2.562 64.818 62.300 -0.074 0.000 1.036 97 V CB -0.635 31.153 31.823 -0.058 0.000 0.654 97 V HN 0.576 nan 8.190 nan 0.000 0.451 98 G N -0.475 108.267 108.800 -0.096 0.000 2.402 98 G HA2 -0.179 3.781 3.960 0.001 0.000 0.216 98 G HA3 -0.179 3.781 3.960 0.001 0.000 0.216 98 G C 1.683 176.509 174.900 -0.123 0.000 1.162 98 G CA 1.082 46.125 45.100 -0.096 0.000 0.777 98 G HN 0.361 nan 8.290 nan 0.000 0.539 99 V N 0.737 120.566 119.914 -0.142 0.000 2.332 99 V HA -0.078 4.043 4.120 0.001 0.000 0.248 99 V C 1.822 177.834 176.094 -0.138 0.000 1.055 99 V CA 1.436 63.641 62.300 -0.158 0.000 1.038 99 V CB -0.386 31.347 31.823 -0.150 0.000 0.651 99 V HN 0.303 nan 8.190 nan 0.000 0.450 103 W N 1.575 122.861 121.300 -0.023 0.000 2.190 103 W HA 0.619 5.280 4.660 0.001 0.000 0.330 103 W C 0.399 176.904 176.519 -0.024 0.000 1.299 103 W CA -0.102 57.230 57.345 -0.022 0.000 1.215 103 W CB 0.956 30.409 29.460 -0.012 0.000 1.147 103 W HN 0.025 nan 8.180 nan 0.000 0.563 104 K N 1.151 121.707 120.400 0.261 0.000 2.435 104 K HA 0.434 4.754 4.320 0.001 0.000 0.251 104 K C 0.151 176.819 176.600 0.114 0.000 0.954 104 K CA -0.623 55.741 56.287 0.130 0.000 0.820 104 K CB 1.866 34.396 32.500 0.050 0.000 1.292 104 K HN 0.484 nan 8.250 nan 0.000 0.436 105 S N -0.546 115.192 115.700 0.063 0.000 2.583 105 S HA 0.173 4.643 4.470 0.001 0.000 0.264 105 S C -0.156 174.456 174.600 0.021 0.000 1.008 105 S CA -0.430 57.794 58.200 0.040 0.000 1.435 105 S CB 0.451 63.666 63.200 0.024 0.000 1.236 105 S HN 0.418 nan 8.310 nan 0.000 0.669 106 K N 1.781 122.192 120.400 0.018 0.000 2.156 106 K HA 0.774 5.095 4.320 0.001 0.000 0.254 106 K C -0.136 176.469 176.600 0.007 0.000 0.950 106 K CA -0.366 55.928 56.287 0.012 0.000 0.849 106 K CB 1.716 34.224 32.500 0.013 0.000 1.100 106 K HN 0.337 nan 8.250 nan 0.000 0.434 107 A N 0.967 123.792 122.820 0.007 0.000 2.566 107 A HA 0.307 4.627 4.320 0.001 0.000 0.245 107 A C 1.198 178.788 177.584 0.009 0.000 1.056 107 A CA 1.284 53.325 52.037 0.007 0.000 0.757 107 A CB -0.918 18.088 19.000 0.009 0.000 0.979 107 A HN 0.968 nan 8.150 nan 0.000 0.508 108 G N 2.192 110.997 108.800 0.009 0.000 2.234 108 G HA2 -0.198 3.763 3.960 0.001 0.000 0.235 108 G HA3 -0.198 3.763 3.960 0.001 0.000 0.235 108 G C 0.001 174.907 174.900 0.011 0.000 0.997 108 G CA 0.289 45.399 45.100 0.017 0.000 0.623 108 G HN 0.836 nan 8.290 nan 0.000 0.514 109 D N 1.753 122.152 120.400 -0.003 0.000 2.399 109 D HA 0.521 5.162 4.640 0.001 0.000 0.241 109 D C 0.987 177.254 176.300 -0.056 0.000 1.133 109 D CA 1.435 55.428 54.000 -0.013 0.000 0.890 109 D CB 1.223 42.019 40.800 -0.006 0.000 1.201 109 D HN 0.626 nan 8.370 nan 0.000 0.432 110 T N -1.453 113.065 114.554 -0.060 0.000 2.896 110 T HA 0.783 5.133 4.350 0.001 0.000 0.297 110 T C -0.219 174.411 174.700 -0.117 0.000 1.108 110 T CA -0.893 61.112 62.100 -0.157 0.000 1.004 110 T CB 0.998 69.834 68.868 -0.053 0.000 1.159 110 T HN 0.240 nan 8.240 nan 0.000 0.499 111 I N 1.179 121.632 120.570 -0.195 0.000 2.582 111 I HA 0.686 4.856 4.170 0.001 0.000 0.292 111 I C -1.010 175.094 176.117 -0.021 0.000 1.066 111 I CA -1.368 59.875 61.300 -0.094 0.000 1.053 111 I CB 2.284 40.217 38.000 -0.111 0.000 1.241 111 I HN 0.565 nan 8.210 nan 0.000 0.421 112 V N 5.856 125.805 119.914 0.059 0.000 2.709 112 V HA 0.484 4.604 4.120 0.001 0.000 0.308 112 V C -1.328 174.788 176.094 0.036 0.000 1.062 112 V CA -0.377 62.011 62.300 0.147 0.000 0.901 112 V CB 1.922 33.874 31.823 0.215 0.000 1.003 112 V HN 0.941 nan 8.190 nan 0.000 0.425 113 C N 7.461 126.778 119.300 0.027 0.000 2.409 113 C HA 0.443 4.904 4.460 0.001 0.000 0.297 113 C C 1.313 176.286 174.990 -0.029 0.000 1.083 113 C CA -0.477 58.507 59.018 -0.058 0.000 1.515 113 C CB -0.648 27.022 27.740 -0.118 0.000 1.869 113 C HN 1.084 nan 8.230 nan 0.000 0.413 114 L N 4.967 126.170 121.223 -0.033 0.000 2.017 114 L HA 0.025 4.366 4.340 0.001 0.000 0.208 114 L C -0.371 176.496 176.870 -0.004 0.000 1.073 114 L CA 1.924 56.756 54.840 -0.013 0.000 0.745 114 L CB -0.692 41.354 42.059 -0.021 0.000 0.894 114 L HN 0.488 nan 8.230 nan 0.000 0.432 115 P HA -0.167 nan 4.420 nan 0.000 0.218 115 P C 0.725 178.132 177.300 0.178 0.000 1.148 115 P CA 1.540 64.656 63.100 0.026 0.000 0.822 115 P CB -0.091 31.583 31.700 -0.042 0.000 0.784 116 H N -1.399 117.657 119.070 -0.023 0.000 2.551 116 H HA 0.235 4.791 4.556 0.001 0.000 0.271 116 H C 0.200 175.530 175.328 0.003 0.000 0.984 116 H CA -0.343 55.696 56.048 -0.016 0.000 1.164 116 H CB 0.038 29.778 29.762 -0.037 0.000 1.437 116 H HN -0.015 nan 8.280 nan 0.000 0.550 117 K N 0.309 120.781 120.400 0.121 0.000 3.129 117 K HA -0.134 4.186 4.320 0.001 0.000 0.273 117 K C -0.850 175.813 176.600 0.105 0.000 1.123 117 K CA 0.144 56.479 56.287 0.080 0.000 0.800 117 K CB -1.655 30.879 32.500 0.057 0.000 1.238 117 K HN 0.043 nan 8.250 nan 0.000 0.492 118 V N 1.321 121.309 119.914 0.124 0.000 2.427 118 V HA 0.587 4.708 4.120 0.001 0.000 0.286 118 V C -0.317 175.904 176.094 0.210 0.000 1.034 118 V CA -0.488 61.896 62.300 0.141 0.000 0.893 118 V CB 1.106 32.990 31.823 0.101 0.000 0.982 118 V HN 0.221 nan 8.190 nan 0.000 0.452 119 F N 4.884 124.846 119.950 0.020 0.000 2.569 119 F HA 0.758 5.285 4.527 0.000 0.000 0.312 119 F C -0.765 175.049 175.800 0.023 0.000 1.109 119 F CA -0.778 57.230 58.000 0.013 0.000 0.919 119 F CB 1.996 41.005 39.000 0.014 0.000 1.211 119 F HN 0.232 nan 8.300 nan 0.000 0.446 120 V N 4.929 124.507 119.914 -0.561 0.000 2.487 120 V HA 0.454 4.574 4.120 0.001 0.000 0.298 120 V C -0.848 174.744 176.094 -0.836 0.000 1.028 120 V CA -0.759 61.246 62.300 -0.490 0.000 0.860 120 V CB 1.644 33.322 31.823 -0.241 0.000 0.991 120 V HN 0.767 nan 8.190 nan 0.000 0.427 121 E N 4.522 124.382 120.200 -0.566 0.000 2.234 121 E HA 0.583 4.934 4.350 0.001 0.000 0.266 121 E C -1.431 175.074 176.600 -0.158 0.000 0.877 121 E CA -0.688 55.477 56.400 -0.392 0.000 0.758 121 E CB 1.781 31.355 29.700 -0.211 0.000 1.170 121 E HN 0.660 nan 8.360 nan 0.000 0.415 122 I N 4.453 124.961 120.570 -0.103 0.000 2.321 122 I HA 0.312 4.483 4.170 0.001 0.000 0.291 122 I C -0.122 175.984 176.117 -0.018 0.000 0.998 122 I CA -0.560 60.714 61.300 -0.044 0.000 1.227 122 I CB 1.186 39.169 38.000 -0.028 0.000 1.368 122 I HN 0.321 nan 8.210 nan 0.000 0.466 123 K N 4.108 124.505 120.400 -0.006 0.000 2.316 123 K HA 0.404 4.724 4.320 0.001 0.000 0.251 123 K C -0.524 176.081 176.600 0.007 0.000 0.934 123 K CA -0.656 55.635 56.287 0.007 0.000 0.802 123 K CB 2.388 34.896 32.500 0.013 0.000 1.171 123 K HN 0.507 nan 8.250 nan 0.000 0.426 124 S N 1.345 117.051 115.700 0.010 0.000 2.564 124 S HA 0.154 4.624 4.470 0.001 0.000 0.278 124 S C 0.208 174.814 174.600 0.010 0.000 1.333 124 S CA -0.433 57.773 58.200 0.010 0.000 1.048 124 S CB 0.378 63.584 63.200 0.010 0.000 0.900 124 S HN 0.610 nan 8.310 nan 0.000 0.505 125 T N 0.000 114.559 114.554 0.009 0.000 3.816 125 T HA 0.000 4.350 4.350 0.001 0.000 0.228 125 T CA 0.000 62.105 62.100 0.009 0.000 1.349 125 T CB 0.000 68.873 68.868 0.008 0.000 0.612 125 T HN 0.000 nan 8.240 nan 0.000 0.658