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 2qd0_1_B DATA FIRST_RESID 38 DATA SEQUENCE DHRNKAMINL HIQKDNPKIV HAFDMEDLGD KAVYCRCWRS KKFPFCDGAH DATA SEQUENCE TKHNEETGDN VGPLIIKKK 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 38 D HA 0.000 nan 4.640 nan 0.000 0.000 38 D C 0.000 176.199 176.300 -0.168 0.000 0.000 38 D CA 0.000 53.919 54.000 -0.135 0.000 0.000 38 D CB 0.000 40.756 40.800 -0.073 0.000 0.000 39 H N 0.918 119.984 119.070 -0.006 0.000 2.556 39 H HA 0.177 4.732 4.556 -0.002 0.000 0.268 39 H C 1.774 177.096 175.328 -0.010 0.000 0.996 39 H CA 0.610 56.654 56.048 -0.007 0.000 1.157 39 H CB 0.578 30.337 29.762 -0.006 0.000 1.355 39 H HN 0.144 nan 8.280 nan 0.000 0.597 40 R N 0.392 120.933 120.500 0.068 0.000 2.148 40 R HA -0.027 4.312 4.340 -0.002 0.000 0.227 40 R C -0.167 176.144 176.300 0.018 0.000 1.103 40 R CA 0.527 56.648 56.100 0.036 0.000 0.983 40 R CB 0.090 30.400 30.300 0.017 0.000 0.874 40 R HN 0.243 nan 8.270 nan 0.000 0.451 41 N N 2.069 120.772 118.700 0.004 0.000 2.420 41 N HA 0.095 4.834 4.740 -0.002 0.000 0.249 41 N C -0.984 174.526 175.510 0.000 0.000 1.033 41 N CA 0.204 53.249 53.050 -0.009 0.000 0.944 41 N CB 1.034 39.506 38.487 -0.025 0.000 1.113 41 N HN -0.002 nan 8.380 nan 0.000 0.502 42 K N 0.943 121.341 120.400 -0.003 0.000 2.159 42 K HA 0.589 4.908 4.320 -0.002 0.000 0.266 42 K C -0.224 176.365 176.600 -0.018 0.000 0.975 42 K CA -0.888 55.400 56.287 0.002 0.000 0.865 42 K CB 1.847 34.346 32.500 -0.001 0.000 1.087 42 K HN 0.473 nan 8.250 nan 0.000 0.446 43 A N 4.190 127.003 122.820 -0.013 0.000 2.425 43 A HA 0.227 4.546 4.320 -0.002 0.000 0.249 43 A C 0.222 177.772 177.584 -0.056 0.000 1.084 43 A CA -0.259 51.761 52.037 -0.028 0.000 0.781 43 A CB 0.069 19.064 19.000 -0.008 0.000 1.019 43 A HN 0.722 nan 8.150 nan 0.000 0.490 44 M N 1.995 121.544 119.600 -0.085 0.000 2.228 44 M HA 0.228 4.707 4.480 -0.002 0.000 0.326 44 M C 0.711 176.926 176.300 -0.142 0.000 1.122 44 M CA 0.132 55.352 55.300 -0.132 0.000 1.161 44 M CB 0.711 33.213 32.600 -0.163 0.000 1.437 44 M HN 0.702 nan 8.290 nan 0.000 0.465 45 I N 0.526 120.971 120.570 -0.208 0.000 2.385 45 I HA -0.097 4.072 4.170 -0.002 0.000 0.244 45 I C 0.976 176.924 176.117 -0.281 0.000 1.089 45 I CA 0.612 61.776 61.300 -0.227 0.000 1.410 45 I CB -0.064 37.761 38.000 -0.291 0.000 1.117 45 I HN 0.674 nan 8.210 nan 0.000 0.429 46 N N 1.205 119.634 118.700 -0.452 0.000 2.419 46 N HA 0.192 4.931 4.740 -0.002 0.000 0.264 46 N C 0.297 175.644 175.510 -0.271 0.000 1.031 46 N CA 0.219 53.047 53.050 -0.370 0.000 0.951 46 N CB 1.062 39.167 38.487 -0.637 0.000 1.101 46 N HN 0.134 nan 8.380 nan 0.000 0.488 47 L N 2.493 123.568 121.223 -0.247 0.000 2.298 47 L HA 0.147 4.486 4.340 -0.002 0.000 0.209 47 L C 0.591 177.119 176.870 -0.571 0.000 1.084 47 L CA 0.605 55.164 54.840 -0.469 0.000 0.816 47 L CB -0.060 41.624 42.059 -0.625 0.000 0.967 47 L HN 0.697 nan 8.230 nan 0.000 0.460 48 H N -2.154 116.904 119.070 -0.020 0.000 3.771 48 H HA 0.330 4.886 4.556 0.001 0.000 0.260 48 H C 0.111 175.443 175.328 0.007 0.000 1.158 48 H CA -0.432 55.614 56.048 -0.004 0.000 1.170 48 H CB 1.204 30.973 29.762 0.012 0.000 1.539 48 H HN -0.002 nan 8.280 nan 0.000 0.634 49 I N 3.016 123.646 120.570 0.099 0.000 2.416 49 I HA -0.015 4.154 4.170 -0.002 0.000 0.288 49 I C 0.048 176.219 176.117 0.089 0.000 1.051 49 I CA -0.214 61.141 61.300 0.092 0.000 1.375 49 I CB 0.887 38.898 38.000 0.018 0.000 1.407 49 I HN 0.244 nan 8.210 nan 0.000 0.516 50 Q N 5.258 125.121 119.800 0.104 0.000 2.417 50 Q HA -0.216 4.123 4.340 -0.002 0.000 0.350 50 Q C 0.716 176.749 176.000 0.055 0.000 1.364 50 Q CA 0.416 56.275 55.803 0.093 0.000 1.024 50 Q CB -0.820 27.997 28.738 0.131 0.000 1.235 50 Q HN 0.608 nan 8.270 nan 0.000 0.388 51 K N 0.375 120.798 120.400 0.038 0.000 2.442 51 K HA -0.077 4.242 4.320 -0.002 0.000 0.198 51 K C 0.785 177.386 176.600 0.002 0.000 1.042 51 K CA 0.619 56.910 56.287 0.006 0.000 0.958 51 K CB 0.321 32.824 32.500 0.005 0.000 0.766 51 K HN 0.346 nan 8.250 nan 0.000 0.474 52 D N 0.288 120.697 120.400 0.015 0.000 2.355 52 D HA -0.070 4.569 4.640 -0.002 0.000 0.218 52 D C 0.342 176.645 176.300 0.005 0.000 1.004 52 D CA 0.335 54.341 54.000 0.009 0.000 0.880 52 D CB -0.093 40.717 40.800 0.015 0.000 0.911 52 D HN 0.017 nan 8.370 nan 0.000 0.528 53 N N 1.500 120.205 118.700 0.008 0.000 2.426 53 N HA 0.089 4.828 4.740 -0.002 0.000 0.257 53 N C -1.803 173.699 175.510 -0.013 0.000 1.002 53 N CA -1.773 51.278 53.050 0.002 0.000 0.942 53 N CB 1.937 40.435 38.487 0.019 0.000 1.112 53 N HN -0.165 nan 8.380 nan 0.000 0.499 54 P HA -0.010 nan 4.420 nan 0.000 0.233 54 P C -0.542 176.734 177.300 -0.041 0.000 1.167 54 P CA 0.833 63.914 63.100 -0.032 0.000 0.770 54 P CB 0.411 32.094 31.700 -0.028 0.000 0.837 55 K N 0.505 120.888 120.400 -0.028 0.000 2.651 55 K HA 0.309 4.628 4.320 -0.002 0.000 0.259 55 K C -1.251 175.354 176.600 0.010 0.000 1.017 55 K CA -0.584 55.688 56.287 -0.024 0.000 0.897 55 K CB 1.032 33.517 32.500 -0.023 0.000 1.262 55 K HN -0.182 nan 8.250 nan 0.000 0.460 56 I N 4.699 125.310 120.570 0.067 0.000 2.322 56 I HA 0.213 4.382 4.170 -0.002 0.000 0.292 56 I C -0.462 175.778 176.117 0.206 0.000 1.060 56 I CA -0.749 60.648 61.300 0.161 0.000 1.309 56 I CB 1.244 39.480 38.000 0.393 0.000 1.415 56 I HN 0.187 nan 8.210 nan 0.000 0.492 57 V N 6.156 126.069 119.914 -0.003 0.000 2.656 57 V HA 0.434 4.553 4.120 -0.002 0.000 0.307 57 V C -0.292 175.643 176.094 -0.265 0.000 1.051 57 V CA -0.709 61.578 62.300 -0.022 0.000 0.893 57 V CB 1.924 33.723 31.823 -0.040 0.000 0.999 57 V HN 0.584 nan 8.190 nan 0.000 0.426 58 H N 2.491 121.507 119.070 -0.090 0.000 2.524 58 H HA 0.802 5.356 4.556 -0.003 0.000 0.353 58 H C -0.357 174.752 175.328 -0.364 0.000 1.136 58 H CA -0.473 55.408 56.048 -0.277 0.000 1.193 58 H CB 2.439 32.032 29.762 -0.282 0.000 1.558 58 H HN 0.784 nan 8.280 nan 0.000 0.515 59 A N 3.431 125.975 122.820 -0.461 0.000 2.359 59 A HA 0.622 4.941 4.320 -0.002 0.000 0.303 59 A C -1.555 175.705 177.584 -0.540 0.000 1.066 59 A CA -0.531 51.303 52.037 -0.337 0.000 0.730 59 A CB 0.721 19.606 19.000 -0.191 0.000 1.211 59 A HN 0.443 nan 8.150 nan 0.000 0.439 60 F N 0.920 120.862 119.950 -0.013 0.000 2.551 60 F HA 0.432 4.957 4.527 -0.003 0.000 0.316 60 F C -0.320 175.495 175.800 0.024 0.000 1.089 60 F CA -0.607 57.410 58.000 0.029 0.000 0.915 60 F CB 2.120 41.158 39.000 0.065 0.000 1.186 60 F HN 0.460 nan 8.300 nan 0.000 0.456 61 D N 2.878 123.416 120.400 0.230 0.000 2.264 61 D HA 0.249 4.888 4.640 -0.002 0.000 0.250 61 D C 1.081 177.470 176.300 0.147 0.000 1.113 61 D CA -0.072 54.014 54.000 0.144 0.000 0.871 61 D CB 1.435 42.297 40.800 0.102 0.000 1.167 61 D HN 0.534 nan 8.370 nan 0.000 0.447 62 M N 1.169 120.831 119.600 0.105 0.000 2.144 62 M HA -0.219 4.260 4.480 -0.002 0.000 0.260 62 M C 1.291 177.630 176.300 0.065 0.000 1.067 62 M CA 1.612 56.962 55.300 0.083 0.000 1.095 62 M CB -0.192 32.444 32.600 0.059 0.000 1.365 62 M HN 0.271 nan 8.290 nan 0.000 0.406 63 E N 0.438 120.673 120.200 0.059 0.000 2.265 63 E HA -0.155 4.194 4.350 -0.002 0.000 0.196 63 E C 1.099 177.726 176.600 0.045 0.000 0.996 63 E CA 0.955 57.381 56.400 0.044 0.000 0.832 63 E CB -0.260 29.464 29.700 0.040 0.000 0.756 63 E HN 0.447 nan 8.360 nan 0.000 0.491 64 D N -0.759 119.682 120.400 0.069 0.000 2.349 64 D HA 0.083 4.722 4.640 -0.002 0.000 0.214 64 D C 1.256 177.585 176.300 0.048 0.000 1.063 64 D CA 0.151 54.195 54.000 0.073 0.000 0.847 64 D CB 0.271 41.148 40.800 0.128 0.000 0.933 64 D HN 0.191 nan 8.370 nan 0.000 0.513 65 L N -0.232 121.013 121.223 0.035 0.000 2.492 65 L HA 0.183 4.522 4.340 -0.002 0.000 0.223 65 L C 1.455 178.298 176.870 -0.046 0.000 1.132 65 L CA 0.338 55.173 54.840 -0.008 0.000 0.850 65 L CB -0.569 41.503 42.059 0.021 0.000 0.966 65 L HN 0.073 nan 8.230 nan 0.000 0.454 66 G N 0.847 109.629 108.800 -0.030 0.000 2.562 66 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.250 66 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.250 66 G C 0.123 175.000 174.900 -0.039 0.000 1.269 66 G CA 0.188 45.261 45.100 -0.043 0.000 0.919 66 G HN 0.190 nan 8.290 nan 0.000 0.574 67 D N 0.825 121.196 120.400 -0.049 0.000 2.277 67 D HA 0.178 4.818 4.640 -0.002 0.000 0.208 67 D C 1.191 177.463 176.300 -0.046 0.000 0.962 67 D CA 1.777 55.752 54.000 -0.041 0.000 0.865 67 D CB 0.225 41.001 40.800 -0.041 0.000 0.939 67 D HN 0.649 nan 8.370 nan 0.000 0.510 68 K N -0.733 119.624 120.400 -0.071 0.000 2.589 68 K HA 0.573 4.892 4.320 -0.002 0.000 0.265 68 K C -2.103 174.410 176.600 -0.146 0.000 0.935 68 K CA -0.654 55.582 56.287 -0.086 0.000 0.850 68 K CB 1.861 34.311 32.500 -0.084 0.000 1.372 68 K HN -0.130 nan 8.250 nan 0.000 0.420 69 A N 2.495 125.208 122.820 -0.179 0.000 2.455 69 A HA 0.650 4.969 4.320 -0.002 0.000 0.300 69 A C -1.594 175.728 177.584 -0.436 0.000 1.040 69 A CA -0.654 51.159 52.037 -0.372 0.000 0.697 69 A CB 1.857 20.602 19.000 -0.426 0.000 1.265 69 A HN 0.287 nan 8.150 nan 0.000 0.407 70 V N 3.054 122.685 119.914 -0.472 0.000 2.376 70 V HA 0.401 4.520 4.120 -0.002 0.000 0.287 70 V C -1.302 174.580 176.094 -0.353 0.000 1.015 70 V CA -0.377 61.743 62.300 -0.300 0.000 0.834 70 V CB 0.541 32.278 31.823 -0.144 0.000 1.001 70 V HN 0.760 nan 8.190 nan 0.000 0.428 71 Y N 2.429 122.673 120.300 -0.093 0.000 2.361 71 Y HA 0.483 5.033 4.550 0.000 0.000 0.332 71 Y C 0.681 176.440 175.900 -0.234 0.000 1.101 71 Y CA -0.508 57.447 58.100 -0.241 0.000 1.137 71 Y CB 1.416 39.702 38.460 -0.291 0.000 1.207 71 Y HN 0.666 nan 8.280 nan 0.000 0.463 72 C N 4.282 123.465 119.300 -0.196 0.000 2.585 72 C HA 0.317 4.777 4.460 -0.002 0.000 0.406 72 C C 1.116 176.020 174.990 -0.143 0.000 1.312 72 C CA -0.409 58.532 59.018 -0.130 0.000 1.924 72 C CB -0.475 27.211 27.740 -0.089 0.000 2.578 72 C HN 0.995 nan 8.230 nan 0.000 0.580 73 R N 3.204 123.677 120.500 -0.045 0.000 2.535 73 R HA 0.135 4.474 4.340 -0.002 0.000 0.323 73 R C 1.152 177.505 176.300 0.088 0.000 0.979 73 R CA 0.355 56.454 56.100 -0.003 0.000 1.120 73 R CB -0.008 30.314 30.300 0.037 0.000 1.306 73 R HN 0.949 nan 8.270 nan 0.000 0.540 74 C N -2.932 116.409 119.300 0.068 0.000 3.228 74 C HA 0.276 4.735 4.460 -0.002 0.000 0.290 74 C C 0.298 175.406 174.990 0.197 0.000 1.301 74 C CA -0.811 58.279 59.018 0.118 0.000 1.703 74 C CB -0.849 26.927 27.740 0.060 0.000 2.141 74 C HN 0.708 nan 8.230 nan 0.000 0.656 75 W N 1.020 122.348 121.300 0.046 0.000 4.141 75 W HA -0.169 4.490 4.660 -0.000 0.000 0.336 75 W C 1.248 177.700 176.519 -0.111 0.000 1.258 75 W CA 0.721 57.956 57.345 -0.184 0.000 0.747 75 W CB -1.947 27.350 29.460 -0.271 0.000 2.338 75 W HN 0.350 nan 8.180 nan 0.000 1.410 76 R N -0.591 119.978 120.500 0.116 0.000 2.446 76 R HA 0.196 4.535 4.340 -0.002 0.000 0.254 76 R C 1.076 177.452 176.300 0.127 0.000 0.918 76 R CA 0.458 56.628 56.100 0.116 0.000 1.069 76 R CB 0.393 30.755 30.300 0.102 0.000 1.194 76 R HN 0.089 nan 8.270 nan 0.000 0.534 77 S N 1.559 117.356 115.700 0.162 0.000 2.560 77 S HA 0.030 4.499 4.470 -0.002 0.000 0.284 77 S C 1.039 175.734 174.600 0.159 0.000 1.327 77 S CA -0.078 58.218 58.200 0.160 0.000 1.055 77 S CB 0.633 63.950 63.200 0.194 0.000 0.868 77 S HN -0.051 nan 8.310 nan 0.000 0.506 78 K N 3.378 123.848 120.400 0.117 0.000 2.487 78 K HA 0.136 4.455 4.320 -0.002 0.000 0.192 78 K C 0.423 177.101 176.600 0.130 0.000 1.027 78 K CA 0.653 57.005 56.287 0.109 0.000 1.054 78 K CB -0.039 32.503 32.500 0.070 0.000 0.824 78 K HN 0.549 nan 8.250 nan 0.000 0.510 79 K N -0.012 120.478 120.400 0.150 0.000 2.758 79 K HA 0.164 4.483 4.320 -0.002 0.000 0.208 79 K C -0.503 176.208 176.600 0.184 0.000 1.091 79 K CA -0.480 55.909 56.287 0.169 0.000 1.059 79 K CB 0.170 32.755 32.500 0.141 0.000 0.801 79 K HN -0.109 nan 8.250 nan 0.000 0.470 80 F N 3.175 123.131 119.950 0.010 0.000 2.607 80 F HA 0.006 4.530 4.527 -0.005 0.000 0.374 80 F C -1.202 174.483 175.800 -0.192 0.000 1.104 80 F CA -1.437 56.486 58.000 -0.128 0.000 1.296 80 F CB 0.865 39.797 39.000 -0.113 0.000 1.085 80 F HN 0.109 nan 8.300 nan 0.000 0.584 81 P HA 0.007 nan 4.420 nan 0.000 0.253 81 P C -0.627 175.894 177.300 -1.299 0.000 1.260 81 P CA 0.418 62.322 63.100 -1.993 0.000 0.800 81 P CB -0.268 30.330 31.700 -1.836 0.000 1.162 82 F N 0.392 120.079 119.950 -0.438 0.000 2.385 82 F HA 0.230 4.758 4.527 0.002 0.000 0.336 82 F C 1.380 177.060 175.800 -0.200 0.000 1.100 82 F CA -1.132 56.674 58.000 -0.325 0.000 1.116 82 F CB 0.189 39.019 39.000 -0.284 0.000 1.166 82 F HN -0.107 nan 8.300 nan 0.000 0.511 83 C N 3.851 123.160 119.300 0.015 0.000 2.648 83 C HA 0.171 4.630 4.460 -0.002 0.000 0.415 83 C C 0.878 175.910 174.990 0.071 0.000 1.366 83 C CA -0.351 58.707 59.018 0.067 0.000 1.756 83 C CB -1.290 26.497 27.740 0.077 0.000 2.549 83 C HN 0.918 nan 8.230 nan 0.000 0.597 84 D N 2.082 122.526 120.400 0.074 0.000 2.501 84 D HA 0.256 4.895 4.640 -0.002 0.000 0.224 84 D C 1.147 177.440 176.300 -0.012 0.000 1.202 84 D CA 0.478 54.496 54.000 0.031 0.000 0.829 84 D CB -0.250 40.571 40.800 0.035 0.000 1.023 84 D HN 1.149 nan 8.370 nan 0.000 0.499 85 G N -0.141 108.633 108.800 -0.044 0.000 2.176 85 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.232 85 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.232 85 G C 1.290 175.964 174.900 -0.376 0.000 0.986 85 G CA 0.263 45.205 45.100 -0.264 0.000 0.643 85 G HN 0.772 nan 8.290 nan 0.000 0.522 86 A N 1.002 123.734 122.820 -0.146 0.000 2.070 86 A HA -0.004 4.315 4.320 -0.002 0.000 0.220 86 A C 1.949 179.525 177.584 -0.014 0.000 1.159 86 A CA 2.134 54.142 52.037 -0.049 0.000 0.656 86 A CB -0.893 18.136 19.000 0.049 0.000 0.800 86 A HN 1.172 nan 8.150 nan 0.000 0.453 87 H N -1.586 117.546 119.070 0.103 0.000 2.456 87 H HA -0.084 4.471 4.556 -0.001 0.000 0.296 87 H C 1.696 177.111 175.328 0.147 0.000 1.079 87 H CA 1.579 57.714 56.048 0.145 0.000 1.322 87 H CB -1.044 28.785 29.762 0.113 0.000 1.388 87 H HN 0.344 nan 8.280 nan 0.000 0.538 88 T N 1.405 115.852 114.554 -0.179 0.000 2.708 88 T HA -0.135 4.214 4.350 -0.002 0.000 0.266 88 T C 1.974 176.689 174.700 0.026 0.000 1.037 88 T CA 1.637 63.721 62.100 -0.028 0.000 1.146 88 T CB -0.057 68.739 68.868 -0.121 0.000 0.865 88 T HN 0.387 nan 8.240 nan 0.000 0.435 89 K N -0.084 120.324 120.400 0.014 0.000 2.097 89 K HA -0.202 4.117 4.320 -0.002 0.000 0.205 89 K C 2.283 178.925 176.600 0.071 0.000 1.050 89 K CA 1.543 57.852 56.287 0.036 0.000 0.938 89 K CB -0.205 32.315 32.500 0.033 0.000 0.718 89 K HN 0.431 nan 8.250 nan 0.000 0.442 90 H N 1.242 120.343 119.070 0.051 0.000 2.290 90 H HA -0.100 4.454 4.556 -0.003 0.000 0.298 90 H C 1.742 177.112 175.328 0.070 0.000 1.087 90 H CA 2.416 58.508 56.048 0.072 0.000 1.291 90 H CB -0.185 29.640 29.762 0.106 0.000 1.369 90 H HN 0.269 nan 8.280 nan 0.000 0.492 91 N N 0.612 119.263 118.700 -0.081 0.000 2.120 91 N HA -0.136 4.603 4.740 -0.002 0.000 0.188 91 N C 1.892 177.343 175.510 -0.099 0.000 1.024 91 N CA 1.488 54.471 53.050 -0.111 0.000 0.852 91 N CB -0.301 38.221 38.487 0.058 0.000 1.003 91 N HN 0.618 nan 8.380 nan 0.000 0.424 92 E N 0.735 120.909 120.200 -0.043 0.000 2.058 92 E HA -0.160 4.189 4.350 -0.002 0.000 0.194 92 E C 1.674 178.245 176.600 -0.048 0.000 0.997 92 E CA 1.035 57.417 56.400 -0.030 0.000 0.801 92 E CB -0.053 29.642 29.700 -0.009 0.000 0.746 92 E HN 0.491 nan 8.360 nan 0.000 0.450 93 E N -0.601 119.560 120.200 -0.064 0.000 2.152 93 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 93 E C 1.966 178.521 176.600 -0.076 0.000 0.983 93 E CA 1.549 57.920 56.400 -0.049 0.000 0.818 93 E CB 0.195 29.886 29.700 -0.016 0.000 0.758 93 E HN 0.298 nan 8.360 nan 0.000 0.467 94 T N -4.403 110.053 114.554 -0.163 0.000 2.985 94 T HA 0.303 4.652 4.350 -0.002 0.000 0.254 94 T C 1.473 176.107 174.700 -0.111 0.000 1.021 94 T CA 0.360 62.370 62.100 -0.149 0.000 0.957 94 T CB 1.022 69.737 68.868 -0.254 0.000 1.047 94 T HN 0.218 nan 8.240 nan 0.000 0.511 95 G N 1.243 109.977 108.800 -0.110 0.000 2.157 95 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.248 95 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.248 95 G C -0.170 174.703 174.900 -0.046 0.000 0.979 95 G CA 0.135 45.201 45.100 -0.057 0.000 0.650 95 G HN 0.659 nan 8.290 nan 0.000 0.529 96 D N 0.565 120.911 120.400 -0.090 0.000 2.414 96 D HA 0.444 5.083 4.640 -0.002 0.000 0.251 96 D C 1.154 177.472 176.300 0.029 0.000 1.252 96 D CA 0.218 54.209 54.000 -0.015 0.000 0.999 96 D CB 0.385 41.188 40.800 0.004 0.000 1.093 96 D HN 0.349 nan 8.370 nan 0.000 0.515 97 N N -0.230 118.517 118.700 0.079 0.000 2.545 97 N HA 0.070 4.809 4.740 -0.002 0.000 0.283 97 N C -0.662 174.899 175.510 0.084 0.000 1.596 97 N CA -0.415 52.678 53.050 0.072 0.000 0.862 97 N CB -0.501 38.014 38.487 0.047 0.000 1.422 97 N HN 0.109 nan 8.380 nan 0.000 0.489 98 V N -2.183 117.813 119.914 0.136 0.000 2.904 98 V HA 1.037 5.157 4.120 -0.002 0.000 0.305 98 V C 0.695 176.800 176.094 0.018 0.000 1.067 98 V CA -0.070 62.293 62.300 0.105 0.000 1.044 98 V CB 1.071 32.989 31.823 0.159 0.000 1.050 98 V HN 0.347 nan 8.190 nan 0.000 0.475 99 G N 1.912 110.659 108.800 -0.088 0.000 2.645 99 G HA2 0.717 4.676 3.960 -0.002 0.000 0.292 99 G HA3 0.717 4.676 3.960 -0.002 0.000 0.292 99 G C -3.289 171.468 174.900 -0.238 0.000 1.415 99 G CA -0.911 43.981 45.100 -0.346 0.000 0.785 99 G HN 0.742 nan 8.290 nan 0.000 0.483 100 P HA 0.503 nan 4.420 nan 0.000 0.279 100 P C -0.980 176.291 177.300 -0.049 0.000 1.282 100 P CA -0.552 62.475 63.100 -0.120 0.000 0.788 100 P CB 1.474 33.117 31.700 -0.095 0.000 1.139 101 L N 0.457 121.686 121.223 0.011 0.000 2.313 101 L HA 0.500 4.839 4.340 -0.002 0.000 0.283 101 L C -0.732 176.193 176.870 0.092 0.000 1.013 101 L CA -0.501 54.370 54.840 0.052 0.000 0.816 101 L CB 0.453 42.554 42.059 0.070 0.000 1.236 101 L HN 0.174 nan 8.230 nan 0.000 0.419 102 I N 6.078 126.680 120.570 0.054 0.000 2.378 102 I HA 0.423 4.592 4.170 -0.002 0.000 0.291 102 I C -0.713 175.442 176.117 0.063 0.000 0.992 102 I CA -0.532 60.789 61.300 0.035 0.000 1.154 102 I CB 1.601 39.598 38.000 -0.004 0.000 1.315 102 I HN 0.390 nan 8.210 nan 0.000 0.448 103 I N 6.546 127.166 120.570 0.083 0.000 2.389 103 I HA 0.432 4.601 4.170 -0.002 0.000 0.288 103 I C -0.235 175.901 176.117 0.032 0.000 0.999 103 I CA -0.677 60.673 61.300 0.084 0.000 1.129 103 I CB 1.138 39.238 38.000 0.167 0.000 1.288 103 I HN 0.595 nan 8.210 nan 0.000 0.444 104 K N 5.233 125.644 120.400 0.018 0.000 2.367 104 K HA 0.640 4.959 4.320 -0.002 0.000 0.272 104 K C -1.007 175.595 176.600 0.003 0.000 1.046 104 K CA -0.989 55.298 56.287 -0.000 0.000 0.895 104 K CB 1.346 33.837 32.500 -0.014 0.000 1.512 104 K HN 0.169 nan 8.250 nan 0.000 0.433 105 K N 0.880 121.278 120.400 -0.004 0.000 2.156 105 K HA 0.271 4.590 4.320 -0.002 0.000 0.271 105 K C -0.335 176.264 176.600 -0.002 0.000 0.995 105 K CA -0.826 55.461 56.287 -0.002 0.000 0.890 105 K CB 1.509 34.006 32.500 -0.005 0.000 1.073 105 K HN 0.493 nan 8.250 nan 0.000 0.454 106 K N 0.000 120.400 120.400 0.000 0.000 2.780 106 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 106 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 106 K CB 0.000 32.501 32.500 0.002 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543