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 1zle_1_A DATA FIRST_RESID 62 DATA SEQUENCE GSCXXXXXXX XXXXXXXXGQ VDIDSVILGR PGAIGSWELN NFITIGLNRV DATA SEQUENCE NADTVRVNIR NTGRTNRLII TQWDNTVTRG DVYELFGDYA LIQGRGSFCL DATA SEQUENCE NIRSDTGREN WRMQLEN 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 62 G HA2 0.000 nan 3.960 nan 0.000 0.244 62 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 62 G C 0.000 174.970 174.900 0.117 0.000 0.946 62 G CA 0.000 45.169 45.100 0.115 0.000 0.502 63 S N -1.402 114.345 115.700 0.079 0.000 2.580 63 S HA 0.537 5.007 4.470 0.000 0.000 0.274 63 S C 0.789 175.419 174.600 0.050 0.000 1.329 63 S CA -0.359 57.880 58.200 0.065 0.000 1.036 63 S CB -0.122 63.105 63.200 0.046 0.000 0.919 63 S HN 0.804 nan 8.310 nan 0.000 0.515 81 Q N 0.536 120.303 119.800 -0.055 0.000 2.274 81 Q HA 0.523 4.863 4.340 0.000 0.000 0.256 81 Q C -0.151 175.788 176.000 -0.100 0.000 0.927 81 Q CA -0.598 55.157 55.803 -0.079 0.000 0.939 81 Q CB 2.333 30.996 28.738 -0.125 0.000 1.201 81 Q HN 0.706 nan 8.270 nan 0.000 0.426 82 V N -0.856 118.976 119.914 -0.137 0.000 2.581 82 V HA 0.401 4.521 4.120 0.000 0.000 0.303 82 V C -0.360 175.595 176.094 -0.233 0.000 1.041 82 V CA -1.101 61.084 62.300 -0.192 0.000 0.907 82 V CB 1.894 33.524 31.823 -0.323 0.000 0.994 82 V HN 0.623 nan 8.190 nan 0.000 0.442 83 D N 3.418 123.738 120.400 -0.134 0.000 2.339 83 D HA 0.238 4.879 4.640 0.000 0.000 0.256 83 D C 0.730 176.958 176.300 -0.120 0.000 1.214 83 D CA -0.078 53.884 54.000 -0.064 0.000 0.877 83 D CB 1.086 41.902 40.800 0.026 0.000 1.111 83 D HN 0.783 nan 8.370 nan 0.000 0.478 84 I N -0.004 120.486 120.570 -0.133 0.000 3.974 84 I HA 0.236 4.406 4.170 0.000 0.000 0.334 84 I C 0.642 176.765 176.117 0.009 0.000 1.437 84 I CA -0.476 60.705 61.300 -0.199 0.000 1.113 84 I CB 0.494 38.250 38.000 -0.406 0.000 1.063 84 I HN -0.017 nan 8.210 nan 0.000 0.400 85 D N 2.447 122.904 120.400 0.096 0.000 2.158 85 D HA -0.214 4.426 4.640 0.000 0.000 0.197 85 D C 2.507 178.848 176.300 0.069 0.000 0.995 85 D CA 2.168 56.234 54.000 0.110 0.000 0.846 85 D CB 0.029 40.919 40.800 0.149 0.000 0.941 85 D HN 0.619 nan 8.370 nan 0.000 0.456 86 S N -0.505 115.263 115.700 0.113 0.000 2.400 86 S HA -0.152 4.318 4.470 0.000 0.000 0.232 86 S C 2.081 176.722 174.600 0.068 0.000 1.025 86 S CA 1.301 59.563 58.200 0.103 0.000 0.993 86 S CB -0.476 62.813 63.200 0.149 0.000 0.808 86 S HN 0.155 nan 8.310 nan 0.000 0.478 87 V N 1.482 121.440 119.914 0.074 0.000 2.581 87 V HA 0.076 4.196 4.120 0.000 0.000 0.240 87 V C 2.485 178.516 176.094 -0.105 0.000 1.054 87 V CA 0.635 62.941 62.300 0.009 0.000 1.076 87 V CB -0.540 31.320 31.823 0.062 0.000 0.748 87 V HN 0.370 nan 8.190 nan 0.000 0.474 88 I N 0.703 121.156 120.570 -0.196 0.000 2.208 88 I HA -0.184 3.986 4.170 0.000 0.000 0.245 88 I C 2.014 177.959 176.117 -0.286 0.000 1.097 88 I CA 1.997 63.051 61.300 -0.410 0.000 1.363 88 I CB -0.971 36.525 38.000 -0.839 0.000 1.051 88 I HN 0.275 nan 8.210 nan 0.000 0.413 89 L N -0.169 120.969 121.223 -0.141 0.000 2.628 89 L HA 0.275 4.615 4.340 0.000 0.000 0.229 89 L C 1.304 178.156 176.870 -0.029 0.000 1.137 89 L CA -0.327 54.482 54.840 -0.053 0.000 0.909 89 L CB -0.553 41.523 42.059 0.028 0.000 1.137 89 L HN 0.118 nan 8.230 nan 0.000 0.470 90 G N -0.016 108.760 108.800 -0.039 0.000 2.588 90 G HA2 0.312 4.273 3.960 0.000 0.000 0.278 90 G HA3 0.312 4.273 3.960 0.000 0.000 0.278 90 G C 0.103 174.985 174.900 -0.029 0.000 1.307 90 G CA -0.543 44.544 45.100 -0.022 0.000 1.016 90 G HN -0.015 nan 8.290 nan 0.000 0.503 91 R N -0.327 120.161 120.500 -0.021 0.000 2.546 91 R HA 0.268 4.608 4.340 0.000 0.000 0.266 91 R C -2.324 173.960 176.300 -0.028 0.000 1.086 91 R CA -1.647 54.440 56.100 -0.021 0.000 1.160 91 R CB 0.365 30.657 30.300 -0.014 0.000 1.138 91 R HN 0.235 nan 8.270 nan 0.000 0.567 92 P HA 0.022 nan 4.420 nan 0.000 0.263 92 P C 0.571 177.856 177.300 -0.026 0.000 1.195 92 P CA 0.903 63.985 63.100 -0.029 0.000 0.762 92 P CB 0.368 32.054 31.700 -0.023 0.000 0.799 93 G N 2.224 111.006 108.800 -0.030 0.000 2.259 93 G HA2 -0.173 3.788 3.960 0.000 0.000 0.217 93 G HA3 -0.173 3.788 3.960 0.000 0.000 0.217 93 G C 0.424 175.307 174.900 -0.029 0.000 1.001 93 G CA -0.075 45.008 45.100 -0.028 0.000 0.627 93 G HN 0.828 nan 8.290 nan 0.000 0.501 94 A N 0.744 123.548 122.820 -0.027 0.000 2.567 94 A HA 0.545 4.866 4.320 0.000 0.000 0.240 94 A C 0.514 178.085 177.584 -0.021 0.000 1.053 94 A CA 1.115 53.139 52.037 -0.022 0.000 0.755 94 A CB -0.425 18.564 19.000 -0.017 0.000 0.978 94 A HN 1.864 nan 8.150 nan 0.000 0.507 95 I N -0.632 119.923 120.570 -0.025 0.000 2.865 95 I HA 0.967 5.137 4.170 0.000 0.000 0.302 95 I C 0.007 176.084 176.117 -0.068 0.000 1.140 95 I CA -0.744 60.536 61.300 -0.033 0.000 1.021 95 I CB 2.575 40.543 38.000 -0.053 0.000 1.233 95 I HN 0.773 nan 8.210 nan 0.000 0.427 96 G N 1.354 110.096 108.800 -0.097 0.000 2.698 96 G HA2 0.603 4.563 3.960 0.000 0.000 0.293 96 G HA3 0.603 4.563 3.960 0.000 0.000 0.293 96 G C -2.041 172.568 174.900 -0.485 0.000 1.437 96 G CA -0.635 44.206 45.100 -0.431 0.000 0.852 96 G HN 0.714 nan 8.290 nan 0.000 0.499 97 S N -0.227 114.977 115.700 -0.827 0.000 2.571 97 S HA 0.763 5.233 4.470 0.000 0.000 0.284 97 S C -1.676 172.578 174.600 -0.577 0.000 1.128 97 S CA -0.642 57.307 58.200 -0.418 0.000 0.970 97 S CB 0.941 64.001 63.200 -0.233 0.000 1.039 97 S HN 0.466 nan 8.310 nan 0.000 0.485 98 W N 3.007 124.300 121.300 -0.012 0.000 2.715 98 W HA 0.321 4.981 4.660 0.000 0.000 0.331 98 W C -0.155 176.365 176.519 0.001 0.000 1.031 98 W CA -0.634 56.709 57.345 -0.004 0.000 1.237 98 W CB 1.407 30.869 29.460 0.003 0.000 1.378 98 W HN 0.699 nan 8.180 nan 0.000 0.454 99 E N 3.132 123.432 120.200 0.166 0.000 2.070 99 E HA 0.142 4.492 4.350 0.000 0.000 0.282 99 E C 0.502 177.178 176.600 0.127 0.000 1.104 99 E CA -0.031 56.435 56.400 0.109 0.000 0.876 99 E CB 0.694 30.420 29.700 0.043 0.000 1.055 99 E HN 0.530 nan 8.360 nan 0.000 0.401 100 L N 3.896 125.194 121.223 0.124 0.000 2.249 100 L HA 0.058 4.399 4.340 0.000 0.000 0.207 100 L C 0.663 177.578 176.870 0.073 0.000 1.090 100 L CA 0.253 55.156 54.840 0.104 0.000 0.802 100 L CB -0.311 41.810 42.059 0.103 0.000 0.947 100 L HN 0.569 nan 8.230 nan 0.000 0.453 101 N N -3.674 115.064 118.700 0.064 0.000 3.364 101 N HA 0.049 4.789 4.740 0.000 0.000 0.294 101 N C -0.031 175.448 175.510 -0.051 0.000 1.562 101 N CA -0.677 52.387 53.050 0.023 0.000 0.862 101 N CB -0.120 38.408 38.487 0.068 0.000 1.691 101 N HN -0.369 nan 8.380 nan 0.000 0.572 102 N N -0.901 117.675 118.700 -0.207 0.000 2.443 102 N HA 0.069 4.809 4.740 0.000 0.000 0.184 102 N C 0.226 175.456 175.510 -0.467 0.000 1.037 102 N CA 1.047 53.846 53.050 -0.419 0.000 0.896 102 N CB -0.394 37.686 38.487 -0.678 0.000 0.959 102 N HN 0.456 nan 8.380 nan 0.000 0.442 103 F N -0.483 119.485 119.950 0.031 0.000 2.653 103 F HA 0.396 4.923 4.527 0.000 0.000 0.288 103 F C 0.625 176.448 175.800 0.038 0.000 1.121 103 F CA -0.176 57.842 58.000 0.031 0.000 1.384 103 F CB 0.501 39.519 39.000 0.030 0.000 1.115 103 F HN -0.191 nan 8.300 nan 0.000 0.599 104 I N 0.285 120.972 120.570 0.195 0.000 2.436 104 I HA 0.359 4.530 4.170 0.000 0.000 0.289 104 I C -0.678 175.508 176.117 0.114 0.000 1.010 104 I CA -0.289 61.102 61.300 0.152 0.000 1.098 104 I CB 1.896 39.990 38.000 0.156 0.000 1.266 104 I HN -0.198 nan 8.210 nan 0.000 0.434 105 T N 6.361 120.977 114.554 0.103 0.000 2.861 105 T HA 0.571 4.921 4.350 0.000 0.000 0.287 105 T C -0.431 174.333 174.700 0.107 0.000 1.003 105 T CA -0.453 61.707 62.100 0.100 0.000 0.977 105 T CB 1.731 70.638 68.868 0.065 0.000 0.996 105 T HN 0.152 nan 8.240 nan 0.000 0.448 106 I N 2.675 123.335 120.570 0.150 0.000 2.378 106 I HA 0.499 4.669 4.170 0.000 0.000 0.291 106 I C 0.781 177.012 176.117 0.191 0.000 0.992 106 I CA -0.573 60.813 61.300 0.143 0.000 1.154 106 I CB 1.233 39.319 38.000 0.143 0.000 1.315 106 I HN 0.769 nan 8.210 nan 0.000 0.448 107 G N 6.825 115.683 108.800 0.095 0.000 2.371 107 G HA2 0.716 4.676 3.960 0.000 0.000 0.326 107 G HA3 0.716 4.676 3.960 0.000 0.000 0.326 107 G C -0.860 174.082 174.900 0.069 0.000 1.127 107 G CA -0.469 44.682 45.100 0.085 0.000 0.885 107 G HN 0.461 nan 8.290 nan 0.000 0.477 108 L N 1.821 123.130 121.223 0.144 0.000 2.365 108 L HA 0.503 4.843 4.340 0.000 0.000 0.273 108 L C -0.701 176.182 176.870 0.023 0.000 1.000 108 L CA -1.152 53.727 54.840 0.066 0.000 0.819 108 L CB 2.388 44.530 42.059 0.139 0.000 1.284 108 L HN 0.474 nan 8.230 nan 0.000 0.418 109 N N 2.324 120.998 118.700 -0.043 0.000 2.480 109 N HA 0.232 4.973 4.740 0.000 0.000 0.289 109 N C -1.113 174.357 175.510 -0.066 0.000 1.073 109 N CA -0.708 52.314 53.050 -0.047 0.000 0.885 109 N CB 2.042 40.497 38.487 -0.053 0.000 1.421 109 N HN 0.549 nan 8.380 nan 0.000 0.503 110 R N 3.246 123.710 120.500 -0.060 0.000 2.248 110 R HA 0.194 4.534 4.340 0.000 0.000 0.337 110 R C 1.158 177.424 176.300 -0.057 0.000 1.085 110 R CA -0.254 55.803 56.100 -0.073 0.000 0.934 110 R CB 0.287 30.541 30.300 -0.076 0.000 1.034 110 R HN 0.508 nan 8.270 nan 0.000 0.465 111 V N 1.326 121.205 119.914 -0.057 0.000 2.649 111 V HA 0.090 4.210 4.120 0.000 0.000 0.248 111 V C 0.190 176.264 176.094 -0.034 0.000 1.054 111 V CA 1.200 63.475 62.300 -0.042 0.000 1.073 111 V CB -0.843 30.956 31.823 -0.039 0.000 0.699 111 V HN 0.892 nan 8.190 nan 0.000 0.463 112 N N -1.707 116.971 118.700 -0.037 0.000 3.364 112 N HA 0.585 5.325 4.740 0.000 0.000 0.294 112 N C 0.442 175.931 175.510 -0.034 0.000 1.562 112 N CA -0.096 52.937 53.050 -0.029 0.000 0.862 112 N CB 0.757 39.233 38.487 -0.019 0.000 1.691 112 N HN 0.124 nan 8.380 nan 0.000 0.572 113 A N -1.210 121.595 122.820 -0.025 0.000 2.178 113 A HA -0.057 4.263 4.320 0.000 0.000 0.218 113 A C 0.494 178.062 177.584 -0.028 0.000 1.157 113 A CA 1.528 53.550 52.037 -0.025 0.000 0.689 113 A CB -0.671 18.321 19.000 -0.013 0.000 0.787 113 A HN 0.638 nan 8.150 nan 0.000 0.465 114 D N -1.704 118.682 120.400 -0.024 0.000 2.454 114 D HA 0.103 4.743 4.640 0.000 0.000 0.214 114 D C -0.278 176.009 176.300 -0.023 0.000 1.088 114 D CA 0.693 54.685 54.000 -0.013 0.000 0.855 114 D CB 0.663 41.466 40.800 0.005 0.000 1.025 114 D HN 0.263 nan 8.370 nan 0.000 0.502 115 T N 0.779 115.308 114.554 -0.041 0.000 2.916 115 T HA 0.448 4.798 4.350 0.000 0.000 0.298 115 T C -0.436 174.215 174.700 -0.082 0.000 1.031 115 T CA -0.521 61.552 62.100 -0.045 0.000 0.993 115 T CB 3.047 71.902 68.868 -0.021 0.000 1.045 115 T HN -0.326 nan 8.240 nan 0.000 0.454 116 V N 2.873 122.722 119.914 -0.109 0.000 2.495 116 V HA 0.570 4.690 4.120 0.000 0.000 0.298 116 V C 0.124 176.130 176.094 -0.147 0.000 1.031 116 V CA -1.001 61.213 62.300 -0.143 0.000 0.871 116 V CB 1.833 33.527 31.823 -0.215 0.000 0.988 116 V HN 0.740 nan 8.190 nan 0.000 0.432 117 R N 3.193 123.605 120.500 -0.147 0.000 2.312 117 R HA 0.687 5.027 4.340 0.000 0.000 0.311 117 R C -1.416 174.724 176.300 -0.265 0.000 1.004 117 R CA -0.377 55.611 56.100 -0.188 0.000 0.902 117 R CB 1.590 31.814 30.300 -0.127 0.000 1.073 117 R HN 0.551 nan 8.270 nan 0.000 0.457 118 V N 5.239 124.868 119.914 -0.475 0.000 2.370 118 V HA 0.307 4.427 4.120 0.000 0.000 0.283 118 V C -0.423 175.391 176.094 -0.466 0.000 1.023 118 V CA -0.891 61.067 62.300 -0.570 0.000 0.857 118 V CB 1.428 32.583 31.823 -1.114 0.000 0.985 118 V HN 0.780 nan 8.190 nan 0.000 0.443 119 N N 4.707 123.268 118.700 -0.233 0.000 2.362 119 N HA 0.694 5.434 4.740 0.000 0.000 0.298 119 N C -0.966 174.507 175.510 -0.061 0.000 1.048 119 N CA -0.349 52.624 53.050 -0.128 0.000 0.858 119 N CB 2.679 41.124 38.487 -0.071 0.000 1.218 119 N HN 0.475 nan 8.380 nan 0.000 0.488 120 I N 0.753 121.314 120.570 -0.015 0.000 2.498 120 I HA 0.397 4.568 4.170 0.000 0.000 0.290 120 I C 0.175 176.322 176.117 0.050 0.000 1.032 120 I CA -0.617 60.708 61.300 0.042 0.000 1.073 120 I CB 2.184 40.239 38.000 0.091 0.000 1.251 120 I HN 0.182 nan 8.210 nan 0.000 0.426 121 R N 4.322 124.859 120.500 0.061 0.000 2.439 121 R HA 0.509 4.849 4.340 0.000 0.000 0.310 121 R C -1.547 174.805 176.300 0.087 0.000 0.955 121 R CA -0.533 55.605 56.100 0.063 0.000 0.853 121 R CB 1.311 31.642 30.300 0.051 0.000 1.171 121 R HN 0.698 nan 8.270 nan 0.000 0.449 122 N N 2.123 120.877 118.700 0.089 0.000 2.519 122 N HA 0.074 4.815 4.740 0.000 0.000 0.286 122 N C -0.249 175.321 175.510 0.100 0.000 1.079 122 N CA -0.388 52.727 53.050 0.109 0.000 0.878 122 N CB 1.944 40.486 38.487 0.092 0.000 1.375 122 N HN 0.625 nan 8.380 nan 0.000 0.514 123 T N -0.508 114.138 114.554 0.153 0.000 3.122 123 T HA 0.388 4.738 4.350 0.000 0.000 0.250 123 T C 0.833 175.589 174.700 0.094 0.000 1.067 123 T CA 0.110 62.296 62.100 0.144 0.000 0.966 123 T CB 0.147 69.130 68.868 0.190 0.000 1.002 123 T HN 0.359 nan 8.240 nan 0.000 0.542 124 G N 1.567 110.351 108.800 -0.027 0.000 3.212 124 G HA2 0.604 4.564 3.960 0.000 0.000 0.188 124 G HA3 0.604 4.564 3.960 0.000 0.000 0.188 124 G C -0.586 174.164 174.900 -0.250 0.000 1.254 124 G CA -1.424 43.436 45.100 -0.400 0.000 0.957 124 G HN 0.617 nan 8.290 nan 0.000 0.596 125 R N -0.787 119.522 120.500 -0.318 0.000 2.707 125 R HA 0.447 4.787 4.340 0.000 0.000 0.270 125 R C -0.391 175.858 176.300 -0.084 0.000 1.083 125 R CA -0.142 55.860 56.100 -0.164 0.000 1.182 125 R CB -0.256 29.949 30.300 -0.159 0.000 1.084 125 R HN 0.238 nan 8.270 nan 0.000 0.528 126 T N 1.913 116.442 114.554 -0.043 0.000 2.934 126 T HA 0.016 4.366 4.350 0.000 0.000 0.306 126 T C -0.094 174.608 174.700 0.004 0.000 1.042 126 T CA 0.069 62.165 62.100 -0.007 0.000 1.145 126 T CB 0.097 68.964 68.868 -0.002 0.000 0.982 126 T HN 0.545 nan 8.240 nan 0.000 0.544 127 N N 1.284 120.003 118.700 0.032 0.000 3.379 127 N HA 0.571 5.311 4.740 0.000 0.000 0.350 127 N C -0.978 174.568 175.510 0.059 0.000 1.553 127 N CA -0.830 52.247 53.050 0.045 0.000 0.712 127 N CB 1.918 40.444 38.487 0.065 0.000 1.880 127 N HN 0.603 nan 8.380 nan 0.000 0.648 128 R N 0.656 121.198 120.500 0.070 0.000 2.584 128 R HA 0.463 4.804 4.340 0.000 0.000 0.276 128 R C -1.790 174.575 176.300 0.109 0.000 1.046 128 R CA -0.611 55.537 56.100 0.080 0.000 0.906 128 R CB 0.921 31.244 30.300 0.037 0.000 1.215 128 R HN 0.405 nan 8.270 nan 0.000 0.449 129 L N 5.636 126.963 121.223 0.174 0.000 2.275 129 L HA 0.552 4.892 4.340 0.000 0.000 0.288 129 L C -1.165 175.835 176.870 0.216 0.000 1.046 129 L CA -0.239 54.732 54.840 0.219 0.000 0.805 129 L CB 1.348 43.603 42.059 0.328 0.000 1.193 129 L HN 0.635 nan 8.230 nan 0.000 0.426 130 I N 6.321 126.981 120.570 0.150 0.000 2.389 130 I HA 0.402 4.572 4.170 0.000 0.000 0.288 130 I C -0.560 175.659 176.117 0.169 0.000 0.999 130 I CA -0.363 61.004 61.300 0.111 0.000 1.129 130 I CB 1.488 39.504 38.000 0.027 0.000 1.288 130 I HN 0.445 nan 8.210 nan 0.000 0.444 131 I N 5.929 126.653 120.570 0.256 0.000 2.354 131 I HA 0.417 4.587 4.170 0.000 0.000 0.292 131 I C 0.104 176.392 176.117 0.286 0.000 0.989 131 I CA -0.264 61.228 61.300 0.321 0.000 1.188 131 I CB 1.821 40.115 38.000 0.491 0.000 1.342 131 I HN 0.604 nan 8.210 nan 0.000 0.457 132 T N 2.289 116.977 114.554 0.223 0.000 2.916 132 T HA 0.485 4.835 4.350 0.000 0.000 0.292 132 T C -0.796 173.906 174.700 0.004 0.000 1.064 132 T CA -0.866 61.285 62.100 0.086 0.000 1.011 132 T CB 2.598 71.446 68.868 -0.033 0.000 1.152 132 T HN 0.494 nan 8.240 nan 0.000 0.510 133 Q N 0.742 120.363 119.800 -0.299 0.000 2.292 133 Q HA 0.330 4.671 4.340 0.000 0.000 0.270 133 Q C -2.270 173.507 176.000 -0.372 0.000 1.024 133 Q CA -0.498 54.959 55.803 -0.577 0.000 0.768 133 Q CB 1.714 29.685 28.738 -1.278 0.000 1.250 133 Q HN 0.836 nan 8.270 nan 0.000 0.447 134 W N 2.552 123.713 121.300 -0.232 0.000 2.551 134 W HA 0.516 5.176 4.660 0.000 0.000 0.330 134 W C -0.126 176.332 176.519 -0.101 0.000 1.063 134 W CA -0.205 57.083 57.345 -0.095 0.000 1.222 134 W CB 1.406 30.841 29.460 -0.041 0.000 1.349 134 W HN 0.376 nan 8.180 nan 0.000 0.536 135 D N 1.631 122.108 120.400 0.128 0.000 2.601 135 D HA 0.124 4.764 4.640 0.000 0.000 0.230 135 D C -1.287 175.077 176.300 0.107 0.000 1.106 135 D CA -0.756 53.286 54.000 0.069 0.000 0.873 135 D CB 2.267 43.058 40.800 -0.014 0.000 1.515 135 D HN 0.182 nan 8.370 nan 0.000 0.468 136 N N 1.231 119.977 118.700 0.078 0.000 2.518 136 N HA 0.192 4.932 4.740 0.000 0.000 0.254 136 N C -1.059 174.472 175.510 0.035 0.000 0.979 136 N CA -0.229 52.862 53.050 0.068 0.000 0.930 136 N CB 1.151 39.676 38.487 0.064 0.000 1.152 136 N HN 0.393 nan 8.380 nan 0.000 0.505 137 T N -0.748 113.819 114.554 0.022 0.000 2.945 137 T HA 0.337 4.688 4.350 0.000 0.000 0.286 137 T C 1.541 176.246 174.700 0.007 0.000 1.025 137 T CA -0.687 61.418 62.100 0.007 0.000 1.039 137 T CB 1.183 70.045 68.868 -0.009 0.000 1.068 137 T HN 0.003 nan 8.240 nan 0.000 0.497 138 V N 1.963 121.880 119.914 0.004 0.000 2.407 138 V HA -0.160 3.960 4.120 0.000 0.000 0.248 138 V C 3.048 179.142 176.094 0.001 0.000 1.055 138 V CA 2.551 64.854 62.300 0.004 0.000 1.049 138 V CB -1.363 30.461 31.823 0.002 0.000 0.662 138 V HN 1.136 nan 8.190 nan 0.000 0.455 139 T N -1.690 112.861 114.554 -0.005 0.000 2.937 139 T HA -0.056 4.295 4.350 0.000 0.000 0.260 139 T C 1.837 176.531 174.700 -0.010 0.000 1.051 139 T CA 0.732 62.827 62.100 -0.009 0.000 1.141 139 T CB -0.125 68.734 68.868 -0.015 0.000 0.879 139 T HN 0.433 nan 8.240 nan 0.000 0.459 140 R N 0.678 121.171 120.500 -0.012 0.000 2.335 140 R HA 0.452 4.792 4.340 0.000 0.000 0.210 140 R C 1.667 177.971 176.300 0.006 0.000 0.892 140 R CA 0.241 56.332 56.100 -0.015 0.000 1.048 140 R CB 0.295 30.570 30.300 -0.040 0.000 1.067 140 R HN 0.527 nan 8.270 nan 0.000 0.524 141 G N 1.881 110.692 108.800 0.018 0.000 2.566 141 G HA2 -0.292 3.668 3.960 0.000 0.000 0.280 141 G HA3 -0.292 3.668 3.960 0.000 0.000 0.280 141 G C -0.801 174.143 174.900 0.073 0.000 1.225 141 G CA -0.008 45.117 45.100 0.041 0.000 0.966 141 G HN 0.282 nan 8.290 nan 0.000 0.560 142 D N 1.670 122.142 120.400 0.121 0.000 2.338 142 D HA 0.440 5.080 4.640 0.000 0.000 0.255 142 D C 0.741 177.218 176.300 0.295 0.000 1.237 142 D CA 1.019 55.163 54.000 0.241 0.000 0.883 142 D CB 0.999 41.946 40.800 0.246 0.000 1.087 142 D HN 1.102 nan 8.370 nan 0.000 0.485 143 V N 0.407 120.439 119.914 0.196 0.000 3.114 143 V HA 0.703 4.823 4.120 0.000 0.000 0.308 143 V C -1.024 174.788 176.094 -0.470 0.000 1.168 143 V CA -1.191 61.030 62.300 -0.131 0.000 1.015 143 V CB 1.655 33.359 31.823 -0.199 0.000 1.050 143 V HN 0.397 nan 8.190 nan 0.000 0.433 144 Y N -0.592 119.155 120.300 -0.922 0.000 2.549 144 Y HA 0.866 5.416 4.550 0.000 0.000 0.339 144 Y C -0.363 175.172 175.900 -0.609 0.000 1.053 144 Y CA -1.136 56.248 58.100 -1.194 0.000 1.105 144 Y CB 1.725 39.054 38.460 -1.886 0.000 1.258 144 Y HN 0.741 nan 8.280 nan 0.000 0.478 145 E N 2.165 122.170 120.200 -0.325 0.000 2.171 145 E HA 0.318 4.668 4.350 0.000 0.000 0.271 145 E C -1.599 175.024 176.600 0.039 0.000 0.916 145 E CA -1.184 55.115 56.400 -0.167 0.000 0.774 145 E CB 2.376 31.976 29.700 -0.166 0.000 1.128 145 E HN 0.678 nan 8.360 nan 0.000 0.403 146 L N 4.223 125.526 121.223 0.133 0.000 2.361 146 L HA 0.125 4.466 4.340 0.000 0.000 0.278 146 L C 0.047 176.982 176.870 0.108 0.000 1.113 146 L CA 0.474 55.391 54.840 0.127 0.000 0.849 146 L CB 0.093 42.217 42.059 0.107 0.000 1.155 146 L HN 0.628 nan 8.230 nan 0.000 0.452 147 F N 4.466 124.459 119.950 0.072 0.000 2.179 147 F HA 0.472 4.999 4.527 0.000 0.000 0.292 147 F C 1.142 177.024 175.800 0.137 0.000 1.089 147 F CA 1.021 59.123 58.000 0.170 0.000 1.295 147 F CB 0.155 39.386 39.000 0.384 0.000 1.041 147 F HN 0.578 nan 8.300 nan 0.000 0.487 148 G N -0.540 108.369 108.800 0.182 0.000 2.356 148 G HA2 0.411 4.371 3.960 0.000 0.000 0.294 148 G HA3 0.411 4.371 3.960 0.000 0.000 0.294 148 G C -2.406 172.300 174.900 -0.323 0.000 1.423 148 G CA -0.344 44.661 45.100 -0.158 0.000 0.806 148 G HN 0.318 nan 8.290 nan 0.000 0.527 149 D N -1.911 118.001 120.400 -0.814 0.000 2.753 149 D HA 0.664 5.304 4.640 0.000 0.000 0.224 149 D C -1.788 173.962 176.300 -0.917 0.000 1.213 149 D CA -0.740 52.884 54.000 -0.627 0.000 0.833 149 D CB 1.864 42.521 40.800 -0.238 0.000 1.607 149 D HN 0.495 nan 8.370 nan 0.000 0.463 150 Y N 0.263 120.556 120.300 -0.011 0.000 2.396 150 Y HA 0.608 5.158 4.550 0.000 0.000 0.332 150 Y C 0.178 176.060 175.900 -0.029 0.000 1.034 150 Y CA -1.541 56.496 58.100 -0.104 0.000 1.057 150 Y CB 2.145 40.477 38.460 -0.213 0.000 1.220 150 Y HN 0.764 nan 8.280 nan 0.000 0.440 151 A N 3.938 126.796 122.820 0.063 0.000 2.531 151 A HA 0.488 4.808 4.320 0.000 0.000 0.236 151 A C -0.571 177.082 177.584 0.115 0.000 1.062 151 A CA 0.038 52.113 52.037 0.063 0.000 0.760 151 A CB -0.002 19.013 19.000 0.025 0.000 0.995 151 A HN 0.787 nan 8.150 nan 0.000 0.501 152 L N 4.411 125.698 121.223 0.107 0.000 2.384 152 L HA 0.356 4.696 4.340 0.000 0.000 0.261 152 L C 0.172 177.089 176.870 0.079 0.000 1.024 152 L CA -0.360 54.553 54.840 0.121 0.000 0.899 152 L CB 0.331 42.470 42.059 0.134 0.000 1.243 152 L HN 0.799 nan 8.230 nan 0.000 0.449 153 I N -1.177 119.435 120.570 0.071 0.000 3.211 153 I HA 0.305 4.475 4.170 0.000 0.000 0.297 153 I C 0.378 176.521 176.117 0.043 0.000 1.095 153 I CA -0.563 60.764 61.300 0.045 0.000 1.239 153 I CB 0.516 38.540 38.000 0.039 0.000 1.455 153 I HN 0.584 nan 8.210 nan 0.000 0.630 154 Q N 1.343 121.158 119.800 0.024 0.000 2.352 154 Q HA 0.484 4.824 4.340 0.000 0.000 0.260 154 Q C 0.083 176.103 176.000 0.034 0.000 0.976 154 Q CA 0.772 56.589 55.803 0.023 0.000 0.881 154 Q CB 0.682 29.422 28.738 0.003 0.000 1.235 154 Q HN 1.103 nan 8.270 nan 0.000 0.419 155 G N 2.640 111.464 108.800 0.041 0.000 2.396 155 G HA2 -0.148 3.812 3.960 0.000 0.000 0.254 155 G HA3 -0.148 3.812 3.960 0.000 0.000 0.254 155 G C -1.341 173.588 174.900 0.048 0.000 1.248 155 G CA -0.844 44.280 45.100 0.041 0.000 1.033 155 G HN 0.643 nan 8.290 nan 0.000 0.502 156 R N -0.251 120.274 120.500 0.042 0.000 2.534 156 R HA 0.677 5.018 4.340 0.000 0.000 0.301 156 R C 0.353 176.679 176.300 0.043 0.000 0.961 156 R CA 0.080 56.204 56.100 0.041 0.000 0.871 156 R CB 1.822 32.139 30.300 0.029 0.000 1.170 156 R HN 1.357 nan 8.270 nan 0.000 0.446 157 G N 0.131 108.960 108.800 0.049 0.000 2.682 157 G HA2 0.588 4.548 3.960 0.000 0.000 0.303 157 G HA3 0.588 4.548 3.960 0.000 0.000 0.303 157 G C -1.387 173.537 174.900 0.039 0.000 1.341 157 G CA -0.399 44.735 45.100 0.057 0.000 0.784 157 G HN 0.457 nan 8.290 nan 0.000 0.497 158 S N -1.430 114.306 115.700 0.060 0.000 2.565 158 S HA 0.831 5.301 4.470 0.000 0.000 0.269 158 S C -1.453 173.207 174.600 0.100 0.000 1.153 158 S CA -0.555 57.630 58.200 -0.024 0.000 0.835 158 S CB 1.674 64.848 63.200 -0.044 0.000 1.122 158 S HN 1.410 nan 8.310 nan 0.000 0.462 159 F N -1.608 118.313 119.950 -0.048 0.000 2.713 159 F HA 0.845 5.372 4.527 0.000 0.000 0.311 159 F C -1.356 174.397 175.800 -0.079 0.000 1.141 159 F CA -1.104 56.861 58.000 -0.058 0.000 0.939 159 F CB 0.408 39.365 39.000 -0.072 0.000 1.325 159 F HN 0.594 nan 8.300 nan 0.000 0.453 160 C N 2.035 121.424 119.300 0.149 0.000 2.493 160 C HA 0.845 5.305 4.460 0.000 0.000 0.326 160 C C -0.409 174.670 174.990 0.148 0.000 1.200 160 C CA -0.726 58.319 59.018 0.044 0.000 1.739 160 C CB 1.398 29.157 27.740 0.031 0.000 2.300 160 C HN 0.738 nan 8.230 nan 0.000 0.500 161 L N 2.882 124.152 121.223 0.078 0.000 2.362 161 L HA 0.497 4.838 4.340 0.000 0.000 0.271 161 L C 0.087 177.025 176.870 0.113 0.000 1.002 161 L CA -0.281 54.660 54.840 0.170 0.000 0.818 161 L CB 1.291 43.448 42.059 0.164 0.000 1.298 161 L HN 0.699 nan 8.230 nan 0.000 0.420 162 N N 4.205 123.033 118.700 0.213 0.000 2.558 162 N HA 0.425 5.165 4.740 0.000 0.000 0.233 162 N C -1.365 174.247 175.510 0.170 0.000 1.038 162 N CA -0.278 52.862 53.050 0.150 0.000 0.934 162 N CB 0.501 39.076 38.487 0.146 0.000 1.175 162 N HN 0.496 nan 8.380 nan 0.000 0.512 163 I N 2.808 123.375 120.570 -0.005 0.000 2.500 163 I HA 0.295 4.466 4.170 0.000 0.000 0.286 163 I C -0.013 176.039 176.117 -0.108 0.000 1.063 163 I CA -0.775 60.455 61.300 -0.116 0.000 1.062 163 I CB 1.944 39.643 38.000 -0.502 0.000 1.223 163 I HN 0.271 nan 8.210 nan 0.000 0.435 164 R N 2.814 123.298 120.500 -0.027 0.000 2.438 164 R HA 0.159 4.499 4.340 0.000 0.000 0.287 164 R C 1.316 177.586 176.300 -0.050 0.000 1.077 164 R CA -0.037 56.051 56.100 -0.020 0.000 1.034 164 R CB 1.055 31.372 30.300 0.028 0.000 0.993 164 R HN 0.795 nan 8.270 nan 0.000 0.459 165 S N 1.008 116.674 115.700 -0.056 0.000 2.461 165 S HA -0.114 4.356 4.470 0.000 0.000 0.228 165 S C 0.934 175.531 174.600 -0.006 0.000 1.005 165 S CA 0.823 58.988 58.200 -0.059 0.000 0.942 165 S CB 0.013 63.178 63.200 -0.058 0.000 0.776 165 S HN 0.743 nan 8.310 nan 0.000 0.514 166 D N 1.653 122.060 120.400 0.012 0.000 2.323 166 D HA 0.026 4.667 4.640 0.000 0.000 0.239 166 D C 0.599 176.932 176.300 0.055 0.000 1.129 166 D CA 0.129 54.147 54.000 0.031 0.000 0.865 166 D CB -0.588 40.227 40.800 0.025 0.000 0.913 166 D HN 0.338 nan 8.370 nan 0.000 0.517 167 T N -0.763 113.838 114.554 0.078 0.000 2.898 167 T HA 0.352 4.702 4.350 0.000 0.000 0.301 167 T C 1.448 176.226 174.700 0.129 0.000 1.049 167 T CA 0.028 62.202 62.100 0.123 0.000 1.095 167 T CB 1.385 70.372 68.868 0.198 0.000 0.976 167 T HN 0.145 nan 8.240 nan 0.000 0.539 168 G N 2.934 111.805 108.800 0.117 0.000 2.880 168 G HA2 0.079 4.040 3.960 0.000 0.000 0.209 168 G HA3 0.079 4.040 3.960 0.000 0.000 0.209 168 G C 0.556 175.526 174.900 0.116 0.000 1.157 168 G CA -0.257 44.902 45.100 0.099 0.000 0.779 168 G HN 0.677 nan 8.290 nan 0.000 0.539 169 R N 1.306 121.909 120.500 0.172 0.000 2.316 169 R HA 0.376 4.716 4.340 0.000 0.000 0.314 169 R C -0.173 176.277 176.300 0.249 0.000 1.069 169 R CA 0.286 56.474 56.100 0.147 0.000 0.959 169 R CB 0.645 31.058 30.300 0.188 0.000 0.987 169 R HN 0.385 nan 8.270 nan 0.000 0.446 170 E N 1.449 121.698 120.200 0.081 0.000 2.412 170 E HA 0.267 4.618 4.350 0.000 0.000 0.255 170 E C -0.463 176.144 176.600 0.012 0.000 0.933 170 E CA -1.169 55.323 56.400 0.153 0.000 0.823 170 E CB 1.075 30.851 29.700 0.127 0.000 1.352 170 E HN 0.437 nan 8.360 nan 0.000 0.406 171 N N 0.077 118.856 118.700 0.132 0.000 2.746 171 N HA -0.163 4.578 4.740 0.000 0.000 0.250 171 N C -1.606 173.967 175.510 0.105 0.000 1.055 171 N CA 0.638 53.754 53.050 0.109 0.000 0.699 171 N CB -1.258 37.292 38.487 0.106 0.000 0.919 171 N HN 0.401 nan 8.380 nan 0.000 0.548 172 W N 0.769 122.120 121.300 0.085 0.000 2.238 172 W HA 0.354 5.014 4.660 0.000 0.000 0.321 172 W C 1.216 177.754 176.519 0.032 0.000 1.293 172 W CA 0.008 57.394 57.345 0.068 0.000 1.204 172 W CB 0.692 30.140 29.460 -0.019 0.000 1.167 172 W HN -0.130 nan 8.180 nan 0.000 0.553 173 R N 3.685 124.351 120.500 0.277 0.000 2.795 173 R HA 0.619 4.959 4.340 0.000 0.000 0.275 173 R C -0.406 175.955 176.300 0.100 0.000 0.981 173 R CA -1.240 54.931 56.100 0.118 0.000 0.917 173 R CB 1.807 32.176 30.300 0.115 0.000 1.202 173 R HN 0.751 nan 8.270 nan 0.000 0.469 174 M N -0.005 119.577 119.600 -0.030 0.000 2.619 174 M HA 0.610 5.090 4.480 0.000 0.000 0.297 174 M C -0.977 175.312 176.300 -0.018 0.000 1.229 174 M CA -0.783 54.518 55.300 0.002 0.000 0.860 174 M CB 3.091 35.668 32.600 -0.038 0.000 1.741 174 M HN 0.541 nan 8.290 nan 0.000 0.462 175 Q N 1.721 121.539 119.800 0.030 0.000 2.534 175 Q HA 0.645 4.985 4.340 0.000 0.000 0.290 175 Q C -2.055 173.976 176.000 0.052 0.000 0.991 175 Q CA -1.086 54.732 55.803 0.025 0.000 0.783 175 Q CB 2.178 30.927 28.738 0.018 0.000 1.470 175 Q HN 0.903 nan 8.270 nan 0.000 0.406 176 L N 1.552 122.806 121.223 0.053 0.000 2.395 176 L HA 0.230 4.570 4.340 0.000 0.000 0.269 176 L C 1.565 178.464 176.870 0.049 0.000 1.133 176 L CA -0.201 54.678 54.840 0.065 0.000 0.812 176 L CB 0.984 43.088 42.059 0.074 0.000 1.125 176 L HN 0.945 nan 8.230 nan 0.000 0.452 177 E N 1.931 122.159 120.200 0.047 0.000 2.072 177 E HA -0.112 4.239 4.350 0.000 0.000 0.191 177 E C 0.090 176.708 176.600 0.031 0.000 0.985 177 E CA 1.012 57.430 56.400 0.030 0.000 0.801 177 E CB 0.352 30.065 29.700 0.022 0.000 0.750 177 E HN 0.737 nan 8.360 nan 0.000 0.452 178 N N 0.000 118.724 118.700 0.040 0.000 1.763 178 N HA 0.000 4.740 4.740 0.000 0.000 0.220 178 N CA 0.000 53.075 53.050 0.042 0.000 0.885 178 N CB 0.000 38.509 38.487 0.037 0.000 1.341 178 N HN 0.000 nan 8.380 nan 0.000 0.667