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 1zld_1_A DATA FIRST_RESID 62 DATA SEQUENCE GXXXXXXXXX XXXXXXNIGQ 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 3.962 3.960 0.004 0.000 0.244 62 G C 0.000 174.960 174.900 0.099 0.000 0.946 62 G CA 0.000 45.161 45.100 0.101 0.000 0.502 79 I N 1.524 122.063 120.570 -0.051 0.000 2.668 79 I HA 0.233 4.405 4.170 0.004 0.000 0.285 79 I C 1.384 177.488 176.117 -0.022 0.000 1.168 79 I CA 1.740 63.023 61.300 -0.029 0.000 1.424 79 I CB -0.222 37.771 38.000 -0.011 0.000 1.377 79 I HN 0.875 nan 8.210 nan 0.000 0.560 80 G N 4.734 113.525 108.800 -0.015 0.000 2.234 80 G HA2 -0.243 3.720 3.960 0.004 0.000 0.235 80 G HA3 -0.243 3.720 3.960 0.004 0.000 0.235 80 G C 0.350 175.239 174.900 -0.019 0.000 0.997 80 G CA 0.033 45.131 45.100 -0.004 0.000 0.623 80 G HN 0.629 nan 8.290 nan 0.000 0.514 81 Q N 0.422 120.191 119.800 -0.051 0.000 2.259 81 Q HA 0.568 4.910 4.340 0.004 0.000 0.249 81 Q C 0.247 176.206 176.000 -0.069 0.000 0.914 81 Q CA -0.025 55.733 55.803 -0.075 0.000 0.904 81 Q CB 2.445 31.096 28.738 -0.145 0.000 1.213 81 Q HN 0.883 nan 8.270 nan 0.000 0.428 82 V N -1.444 118.420 119.914 -0.084 0.000 2.769 82 V HA 0.435 4.558 4.120 0.004 0.000 0.312 82 V C -0.719 175.333 176.094 -0.070 0.000 1.061 82 V CA -1.200 61.067 62.300 -0.054 0.000 0.931 82 V CB 2.013 33.792 31.823 -0.072 0.000 1.010 82 V HN 0.661 nan 8.190 nan 0.000 0.433 83 D N 3.031 123.456 120.400 0.041 0.000 2.343 83 D HA 0.283 4.925 4.640 0.004 0.000 0.255 83 D C 0.693 177.064 176.300 0.118 0.000 1.187 83 D CA -0.179 53.867 54.000 0.077 0.000 0.875 83 D CB 1.154 42.018 40.800 0.107 0.000 1.136 83 D HN 0.780 nan 8.370 nan 0.000 0.469 84 I N -0.059 120.541 120.570 0.050 0.000 3.927 84 I HA 0.279 4.451 4.170 0.004 0.000 0.332 84 I C 0.514 176.696 176.117 0.109 0.000 1.485 84 I CA -0.478 60.823 61.300 0.001 0.000 1.131 84 I CB 0.471 38.297 38.000 -0.290 0.000 1.092 84 I HN 0.006 nan 8.210 nan 0.000 0.410 85 D N 1.386 121.888 120.400 0.170 0.000 2.218 85 D HA -0.176 4.466 4.640 0.004 0.000 0.204 85 D C 2.230 178.595 176.300 0.108 0.000 0.976 85 D CA 1.363 55.458 54.000 0.158 0.000 0.853 85 D CB 0.179 41.090 40.800 0.184 0.000 0.939 85 D HN 0.420 nan 8.370 nan 0.000 0.481 86 S N -0.675 115.113 115.700 0.148 0.000 2.400 86 S HA -0.113 4.359 4.470 0.004 0.000 0.232 86 S C 1.872 176.519 174.600 0.078 0.000 1.025 86 S CA 0.896 59.162 58.200 0.111 0.000 0.993 86 S CB 0.086 63.357 63.200 0.118 0.000 0.808 86 S HN 0.058 nan 8.310 nan 0.000 0.478 87 V N 1.508 121.479 119.914 0.096 0.000 2.581 87 V HA 0.063 4.185 4.120 0.004 0.000 0.240 87 V C 2.232 178.278 176.094 -0.079 0.000 1.054 87 V CA 0.616 62.932 62.300 0.028 0.000 1.076 87 V CB -0.351 31.520 31.823 0.080 0.000 0.748 87 V HN 0.401 nan 8.190 nan 0.000 0.474 88 I N 0.531 121.007 120.570 -0.156 0.000 2.226 88 I HA -0.181 3.991 4.170 0.004 0.000 0.245 88 I C 2.054 178.024 176.117 -0.245 0.000 1.100 88 I CA 1.962 63.051 61.300 -0.352 0.000 1.374 88 I CB -0.937 36.630 38.000 -0.722 0.000 1.057 88 I HN 0.270 nan 8.210 nan 0.000 0.413 89 L N -0.066 121.095 121.223 -0.103 0.000 2.607 89 L HA 0.236 4.578 4.340 0.004 0.000 0.228 89 L C 1.266 178.127 176.870 -0.014 0.000 1.123 89 L CA -0.301 54.523 54.840 -0.028 0.000 0.890 89 L CB -0.498 41.593 42.059 0.053 0.000 1.103 89 L HN 0.133 nan 8.230 nan 0.000 0.468 90 G N 0.215 108.999 108.800 -0.026 0.000 2.537 90 G HA2 0.362 4.324 3.960 0.004 0.000 0.273 90 G HA3 0.362 4.324 3.960 0.004 0.000 0.273 90 G C -0.042 174.843 174.900 -0.025 0.000 1.189 90 G CA -0.530 44.561 45.100 -0.015 0.000 0.881 90 G HN 0.121 nan 8.290 nan 0.000 0.535 91 R N 0.502 120.992 120.500 -0.017 0.000 2.774 91 R HA 0.157 4.499 4.340 0.004 0.000 0.269 91 R C -2.162 174.123 176.300 -0.026 0.000 1.068 91 R CA -0.938 55.151 56.100 -0.019 0.000 1.180 91 R CB 0.110 30.403 30.300 -0.012 0.000 1.077 91 R HN 0.284 nan 8.270 nan 0.000 0.513 92 P HA -0.092 nan 4.420 nan 0.000 0.264 92 P C 0.437 177.722 177.300 -0.024 0.000 1.179 92 P CA 1.219 64.302 63.100 -0.029 0.000 0.763 92 P CB 0.531 32.217 31.700 -0.024 0.000 0.806 93 G N 1.297 110.081 108.800 -0.027 0.000 2.284 93 G HA2 -0.166 3.796 3.960 0.004 0.000 0.216 93 G HA3 -0.166 3.796 3.960 0.004 0.000 0.216 93 G C 0.430 175.316 174.900 -0.024 0.000 1.009 93 G CA -0.037 45.048 45.100 -0.024 0.000 0.625 93 G HN 0.835 nan 8.290 nan 0.000 0.501 94 A N 0.730 123.535 122.820 -0.024 0.000 2.540 94 A HA 0.590 4.913 4.320 0.004 0.000 0.239 94 A C 0.463 178.038 177.584 -0.014 0.000 1.061 94 A CA 1.044 53.069 52.037 -0.018 0.000 0.758 94 A CB -0.327 18.665 19.000 -0.014 0.000 0.991 94 A HN 1.793 nan 8.150 nan 0.000 0.502 95 I N -0.910 119.652 120.570 -0.015 0.000 2.802 95 I HA 0.909 5.081 4.170 0.004 0.000 0.298 95 I C -0.024 176.072 176.117 -0.034 0.000 1.176 95 I CA -0.731 60.562 61.300 -0.012 0.000 1.025 95 I CB 2.417 40.399 38.000 -0.030 0.000 1.243 95 I HN 0.770 nan 8.210 nan 0.000 0.424 96 G N 1.602 110.394 108.800 -0.014 0.000 2.692 96 G HA2 0.655 4.617 3.960 0.004 0.000 0.291 96 G HA3 0.655 4.617 3.960 0.004 0.000 0.291 96 G C -1.978 172.807 174.900 -0.192 0.000 1.423 96 G CA -0.721 44.233 45.100 -0.242 0.000 0.843 96 G HN 0.726 nan 8.290 nan 0.000 0.486 97 S N -0.461 114.950 115.700 -0.481 0.000 2.572 97 S HA 0.714 5.187 4.470 0.004 0.000 0.274 97 S C -1.709 172.727 174.600 -0.274 0.000 1.150 97 S CA -0.650 57.464 58.200 -0.143 0.000 0.944 97 S CB 0.949 64.096 63.200 -0.088 0.000 1.071 97 S HN 0.478 nan 8.310 nan 0.000 0.479 98 W N 2.442 123.732 121.300 -0.016 0.000 2.702 98 W HA 0.402 5.062 4.660 0.001 0.000 0.331 98 W C -0.426 176.091 176.519 -0.003 0.000 1.049 98 W CA -0.698 56.642 57.345 -0.008 0.000 1.230 98 W CB 1.702 31.161 29.460 -0.001 0.000 1.408 98 W HN 0.633 nan 8.180 nan 0.000 0.492 99 E N 2.942 123.250 120.200 0.181 0.000 2.046 99 E HA 0.152 4.505 4.350 0.004 0.000 0.279 99 E C 0.919 177.601 176.600 0.137 0.000 0.989 99 E CA -0.192 56.280 56.400 0.121 0.000 0.798 99 E CB 1.303 31.033 29.700 0.050 0.000 1.086 99 E HN 0.348 nan 8.360 nan 0.000 0.399 100 L N 2.529 123.832 121.223 0.134 0.000 2.270 100 L HA -0.005 4.337 4.340 0.004 0.000 0.210 100 L C 0.744 177.665 176.870 0.086 0.000 1.104 100 L CA 0.504 55.410 54.840 0.111 0.000 0.804 100 L CB -0.343 41.773 42.059 0.094 0.000 0.937 100 L HN 0.540 nan 8.230 nan 0.000 0.450 101 N N -3.588 115.161 118.700 0.082 0.000 3.449 101 N HA 0.053 4.795 4.740 0.004 0.000 0.312 101 N C -0.021 175.477 175.510 -0.019 0.000 1.582 101 N CA -0.693 52.390 53.050 0.054 0.000 0.850 101 N CB -0.169 38.387 38.487 0.115 0.000 1.822 101 N HN -0.357 nan 8.380 nan 0.000 0.577 102 N N -0.858 117.746 118.700 -0.160 0.000 2.453 102 N HA 0.065 4.808 4.740 0.004 0.000 0.183 102 N C 0.163 175.390 175.510 -0.472 0.000 1.041 102 N CA 0.946 53.760 53.050 -0.393 0.000 0.900 102 N CB -0.375 37.731 38.487 -0.634 0.000 0.961 102 N HN 0.447 nan 8.380 nan 0.000 0.443 103 F N -0.343 119.626 119.950 0.031 0.000 2.680 103 F HA 0.395 4.923 4.527 0.000 0.000 0.290 103 F C 0.671 176.493 175.800 0.037 0.000 1.114 103 F CA -0.125 57.894 58.000 0.031 0.000 1.333 103 F CB 0.678 39.696 39.000 0.030 0.000 1.091 103 F HN -0.195 nan 8.300 nan 0.000 0.606 104 I N 0.373 121.062 120.570 0.198 0.000 2.418 104 I HA 0.299 4.471 4.170 0.004 0.000 0.287 104 I C -0.660 175.525 176.117 0.114 0.000 1.008 104 I CA -0.307 61.084 61.300 0.152 0.000 1.104 104 I CB 1.841 39.933 38.000 0.153 0.000 1.264 104 I HN -0.208 nan 8.210 nan 0.000 0.438 105 T N 6.677 121.291 114.554 0.101 0.000 2.797 105 T HA 0.560 4.912 4.350 0.004 0.000 0.279 105 T C -0.249 174.514 174.700 0.105 0.000 0.991 105 T CA -0.395 61.765 62.100 0.101 0.000 0.979 105 T CB 1.346 70.257 68.868 0.072 0.000 0.943 105 T HN 0.180 nan 8.240 nan 0.000 0.444 106 I N 3.063 123.720 120.570 0.146 0.000 2.389 106 I HA 0.432 4.604 4.170 0.004 0.000 0.288 106 I C 0.795 177.036 176.117 0.207 0.000 0.999 106 I CA -0.554 60.819 61.300 0.122 0.000 1.129 106 I CB 1.219 39.262 38.000 0.073 0.000 1.288 106 I HN 0.716 nan 8.210 nan 0.000 0.444 107 G N 6.929 115.797 108.800 0.114 0.000 2.367 107 G HA2 0.705 4.667 3.960 0.004 0.000 0.314 107 G HA3 0.705 4.667 3.960 0.004 0.000 0.314 107 G C -0.783 174.171 174.900 0.091 0.000 1.130 107 G CA -0.450 44.731 45.100 0.135 0.000 0.864 107 G HN 0.467 nan 8.290 nan 0.000 0.486 108 L N 1.378 122.712 121.223 0.185 0.000 2.362 108 L HA 0.524 4.866 4.340 0.004 0.000 0.271 108 L C -0.218 176.676 176.870 0.039 0.000 1.002 108 L CA -0.859 54.017 54.840 0.059 0.000 0.818 108 L CB 2.402 44.506 42.059 0.075 0.000 1.298 108 L HN 0.626 nan 8.230 nan 0.000 0.420 109 N N 1.863 120.541 118.700 -0.037 0.000 2.478 109 N HA 0.232 4.974 4.740 0.004 0.000 0.291 109 N C -1.119 174.354 175.510 -0.063 0.000 1.090 109 N CA -0.769 52.259 53.050 -0.037 0.000 0.911 109 N CB 2.000 40.463 38.487 -0.040 0.000 1.546 109 N HN 0.594 nan 8.380 nan 0.000 0.500 110 R N 3.623 124.089 120.500 -0.058 0.000 2.309 110 R HA 0.126 4.468 4.340 0.004 0.000 0.331 110 R C 1.234 177.501 176.300 -0.054 0.000 1.116 110 R CA -0.243 55.814 56.100 -0.071 0.000 0.970 110 R CB 0.349 30.605 30.300 -0.074 0.000 1.024 110 R HN 0.546 nan 8.270 nan 0.000 0.472 111 V N 0.997 120.878 119.914 -0.054 0.000 2.951 111 V HA 0.107 4.230 4.120 0.004 0.000 0.255 111 V C 0.116 176.190 176.094 -0.032 0.000 1.088 111 V CA 0.955 63.231 62.300 -0.040 0.000 1.109 111 V CB -1.010 30.789 31.823 -0.039 0.000 0.724 111 V HN 0.875 nan 8.190 nan 0.000 0.471 112 N N -1.786 116.893 118.700 -0.035 0.000 3.308 112 N HA 0.563 5.305 4.740 0.004 0.000 0.276 112 N C 0.400 175.892 175.510 -0.031 0.000 1.533 112 N CA -0.090 52.944 53.050 -0.026 0.000 0.878 112 N CB 0.813 39.289 38.487 -0.018 0.000 1.566 112 N HN 0.074 nan 8.380 nan 0.000 0.546 113 A N -1.103 121.704 122.820 -0.022 0.000 2.121 113 A HA -0.049 4.273 4.320 0.004 0.000 0.218 113 A C 0.644 178.213 177.584 -0.025 0.000 1.154 113 A CA 1.534 53.558 52.037 -0.022 0.000 0.679 113 A CB -0.630 18.363 19.000 -0.011 0.000 0.795 113 A HN 0.650 nan 8.150 nan 0.000 0.458 114 D N -1.377 119.011 120.400 -0.020 0.000 2.407 114 D HA 0.109 4.751 4.640 0.004 0.000 0.208 114 D C -0.360 175.926 176.300 -0.023 0.000 1.083 114 D CA 0.673 54.666 54.000 -0.012 0.000 0.844 114 D CB 0.670 41.473 40.800 0.006 0.000 0.967 114 D HN 0.258 nan 8.370 nan 0.000 0.506 115 T N 0.467 114.996 114.554 -0.042 0.000 2.971 115 T HA 0.377 4.729 4.350 0.004 0.000 0.304 115 T C -0.534 174.116 174.700 -0.084 0.000 1.038 115 T CA -0.491 61.581 62.100 -0.047 0.000 1.007 115 T CB 3.017 71.871 68.868 -0.024 0.000 1.055 115 T HN -0.342 nan 8.240 nan 0.000 0.451 116 V N 3.164 123.009 119.914 -0.115 0.000 2.409 116 V HA 0.517 4.639 4.120 0.004 0.000 0.291 116 V C 0.290 176.289 176.094 -0.159 0.000 1.020 116 V CA -0.922 61.289 62.300 -0.149 0.000 0.848 116 V CB 1.635 33.327 31.823 -0.218 0.000 0.990 116 V HN 0.698 nan 8.190 nan 0.000 0.430 117 R N 3.289 123.699 120.500 -0.151 0.000 2.357 117 R HA 0.603 4.945 4.340 0.004 0.000 0.296 117 R C -1.204 174.931 176.300 -0.274 0.000 1.052 117 R CA -0.327 55.656 56.100 -0.194 0.000 0.988 117 R CB 1.437 31.660 30.300 -0.128 0.000 1.025 117 R HN 0.541 nan 8.270 nan 0.000 0.469 118 V N 5.336 124.961 119.914 -0.481 0.000 2.370 118 V HA 0.261 4.383 4.120 0.004 0.000 0.283 118 V C -0.311 175.520 176.094 -0.438 0.000 1.023 118 V CA -0.824 61.134 62.300 -0.571 0.000 0.857 118 V CB 1.441 32.560 31.823 -1.173 0.000 0.985 118 V HN 0.755 nan 8.190 nan 0.000 0.443 119 N N 5.188 123.755 118.700 -0.222 0.000 2.392 119 N HA 0.631 5.373 4.740 0.004 0.000 0.283 119 N C -0.920 174.553 175.510 -0.063 0.000 1.003 119 N CA -0.295 52.683 53.050 -0.119 0.000 0.892 119 N CB 2.587 41.037 38.487 -0.063 0.000 1.193 119 N HN 0.511 nan 8.380 nan 0.000 0.487 120 I N 1.076 121.631 120.570 -0.025 0.000 2.433 120 I HA 0.413 4.585 4.170 0.004 0.000 0.292 120 I C 0.293 176.436 176.117 0.044 0.000 1.001 120 I CA -0.700 60.617 61.300 0.028 0.000 1.119 120 I CB 2.127 40.169 38.000 0.071 0.000 1.289 120 I HN 0.169 nan 8.210 nan 0.000 0.438 121 R N 4.361 124.895 120.500 0.057 0.000 2.439 121 R HA 0.447 4.790 4.340 0.004 0.000 0.310 121 R C -1.373 174.977 176.300 0.084 0.000 0.955 121 R CA -0.555 55.582 56.100 0.062 0.000 0.853 121 R CB 1.154 31.485 30.300 0.052 0.000 1.171 121 R HN 0.655 nan 8.270 nan 0.000 0.449 122 N N 2.098 120.851 118.700 0.088 0.000 2.491 122 N HA 0.087 4.829 4.740 0.004 0.000 0.274 122 N C -0.150 175.425 175.510 0.108 0.000 1.023 122 N CA -0.426 52.690 53.050 0.109 0.000 0.902 122 N CB 2.005 40.546 38.487 0.091 0.000 1.267 122 N HN 0.642 nan 8.380 nan 0.000 0.503 123 T N -0.505 114.148 114.554 0.165 0.000 3.086 123 T HA 0.375 4.727 4.350 0.004 0.000 0.250 123 T C 0.835 175.629 174.700 0.156 0.000 1.074 123 T CA 0.093 62.290 62.100 0.162 0.000 0.988 123 T CB 0.148 69.129 68.868 0.189 0.000 0.988 123 T HN 0.354 nan 8.240 nan 0.000 0.530 124 G N 1.620 110.459 108.800 0.065 0.000 3.212 124 G HA2 0.616 4.578 3.960 0.004 0.000 0.188 124 G HA3 0.616 4.578 3.960 0.004 0.000 0.188 124 G C -0.671 174.109 174.900 -0.199 0.000 1.254 124 G CA -1.343 43.609 45.100 -0.247 0.000 0.957 124 G HN 0.576 nan 8.290 nan 0.000 0.596 125 R N -0.898 119.427 120.500 -0.292 0.000 2.649 125 R HA 0.514 4.856 4.340 0.004 0.000 0.270 125 R C -0.114 176.131 176.300 -0.093 0.000 1.105 125 R CA -0.210 55.795 56.100 -0.158 0.000 1.193 125 R CB -0.731 29.473 30.300 -0.160 0.000 1.120 125 R HN 0.262 nan 8.270 nan 0.000 0.561 126 T N 1.602 116.126 114.554 -0.050 0.000 2.934 126 T HA 0.065 4.417 4.350 0.004 0.000 0.306 126 T C -0.059 174.633 174.700 -0.012 0.000 1.042 126 T CA 0.072 62.162 62.100 -0.016 0.000 1.145 126 T CB -0.024 68.838 68.868 -0.009 0.000 0.982 126 T HN 0.551 nan 8.240 nan 0.000 0.544 127 N N 1.214 119.924 118.700 0.017 0.000 3.379 127 N HA 0.561 5.304 4.740 0.004 0.000 0.350 127 N C -1.046 174.493 175.510 0.048 0.000 1.553 127 N CA -0.839 52.228 53.050 0.029 0.000 0.712 127 N CB 1.856 40.369 38.487 0.044 0.000 1.880 127 N HN 0.600 nan 8.380 nan 0.000 0.648 128 R N 0.567 121.104 120.500 0.062 0.000 2.584 128 R HA 0.476 4.818 4.340 0.004 0.000 0.276 128 R C -1.779 174.586 176.300 0.108 0.000 1.046 128 R CA -0.603 55.542 56.100 0.075 0.000 0.906 128 R CB 1.010 31.330 30.300 0.033 0.000 1.215 128 R HN 0.426 nan 8.270 nan 0.000 0.449 129 L N 5.309 126.639 121.223 0.178 0.000 2.295 129 L HA 0.581 4.923 4.340 0.004 0.000 0.285 129 L C -1.158 175.849 176.870 0.229 0.000 1.035 129 L CA -0.289 54.684 54.840 0.222 0.000 0.806 129 L CB 1.498 43.757 42.059 0.333 0.000 1.214 129 L HN 0.621 nan 8.230 nan 0.000 0.426 130 I N 5.978 126.646 120.570 0.162 0.000 2.418 130 I HA 0.396 4.568 4.170 0.004 0.000 0.287 130 I C -0.755 175.472 176.117 0.183 0.000 1.008 130 I CA -0.489 60.888 61.300 0.127 0.000 1.104 130 I CB 1.654 39.681 38.000 0.045 0.000 1.264 130 I HN 0.364 nan 8.210 nan 0.000 0.438 131 I N 5.642 126.380 120.570 0.280 0.000 2.378 131 I HA 0.442 4.614 4.170 0.004 0.000 0.291 131 I C 0.215 176.531 176.117 0.333 0.000 0.992 131 I CA -0.141 61.363 61.300 0.339 0.000 1.154 131 I CB 1.777 40.068 38.000 0.486 0.000 1.315 131 I HN 0.611 nan 8.210 nan 0.000 0.448 132 T N 2.942 117.666 114.554 0.283 0.000 2.887 132 T HA 0.527 4.879 4.350 0.004 0.000 0.292 132 T C -0.732 174.026 174.700 0.097 0.000 1.087 132 T CA -0.843 61.360 62.100 0.173 0.000 1.009 132 T CB 2.991 71.900 68.868 0.068 0.000 1.203 132 T HN 0.499 nan 8.240 nan 0.000 0.518 133 Q N 0.655 120.340 119.800 -0.192 0.000 2.292 133 Q HA 0.341 4.684 4.340 0.004 0.000 0.270 133 Q C -2.230 173.586 176.000 -0.308 0.000 1.024 133 Q CA -0.482 55.048 55.803 -0.455 0.000 0.768 133 Q CB 1.675 29.711 28.738 -1.171 0.000 1.250 133 Q HN 0.828 nan 8.270 nan 0.000 0.447 134 W N 2.133 123.315 121.300 -0.197 0.000 2.578 134 W HA 0.554 5.216 4.660 0.003 0.000 0.346 134 W C -0.064 176.403 176.519 -0.087 0.000 1.075 134 W CA -0.143 57.159 57.345 -0.072 0.000 1.233 134 W CB 1.331 30.779 29.460 -0.020 0.000 1.358 134 W HN 0.388 nan 8.180 nan 0.000 0.574 135 D N 0.939 121.436 120.400 0.162 0.000 2.756 135 D HA 0.098 4.740 4.640 0.004 0.000 0.226 135 D C -1.367 175.006 176.300 0.123 0.000 1.186 135 D CA -0.801 53.253 54.000 0.090 0.000 0.845 135 D CB 2.221 43.021 40.800 -0.001 0.000 1.610 135 D HN 0.209 nan 8.370 nan 0.000 0.465 136 N N 0.270 119.024 118.700 0.090 0.000 2.456 136 N HA 0.376 5.118 4.740 0.004 0.000 0.288 136 N C -0.805 174.730 175.510 0.042 0.000 1.059 136 N CA -0.085 53.011 53.050 0.076 0.000 0.946 136 N CB 1.013 39.538 38.487 0.063 0.000 1.150 136 N HN 0.333 nan 8.380 nan 0.000 0.479 137 T N -0.994 113.580 114.554 0.035 0.000 2.940 137 T HA 0.409 4.761 4.350 0.004 0.000 0.288 137 T C 1.030 175.740 174.700 0.016 0.000 1.045 137 T CA -0.784 61.325 62.100 0.015 0.000 1.018 137 T CB 0.852 69.721 68.868 0.001 0.000 1.151 137 T HN 0.071 nan 8.240 nan 0.000 0.529 138 V N 0.745 120.664 119.914 0.009 0.000 2.407 138 V HA -0.043 4.079 4.120 0.004 0.000 0.245 138 V C 2.761 178.859 176.094 0.008 0.000 1.041 138 V CA 1.999 64.304 62.300 0.009 0.000 1.040 138 V CB -1.036 30.790 31.823 0.005 0.000 0.671 138 V HN 1.071 nan 8.190 nan 0.000 0.455 139 T N -0.317 114.239 114.554 0.003 0.000 2.939 139 T HA 0.022 4.374 4.350 0.004 0.000 0.254 139 T C 1.756 176.459 174.700 0.004 0.000 1.041 139 T CA 0.800 62.901 62.100 0.001 0.000 1.142 139 T CB -0.024 68.841 68.868 -0.005 0.000 0.874 139 T HN 0.355 nan 8.240 nan 0.000 0.452 140 R N 0.601 121.103 120.500 0.004 0.000 2.432 140 R HA 0.444 4.786 4.340 0.004 0.000 0.260 140 R C 1.300 177.616 176.300 0.026 0.000 0.935 140 R CA 0.129 56.233 56.100 0.006 0.000 1.080 140 R CB 0.546 30.838 30.300 -0.014 0.000 1.155 140 R HN 0.399 nan 8.270 nan 0.000 0.531 141 G N 1.546 110.368 108.800 0.036 0.000 2.569 141 G HA2 -0.281 3.681 3.960 0.004 0.000 0.259 141 G HA3 -0.281 3.681 3.960 0.004 0.000 0.259 141 G C -0.964 173.991 174.900 0.092 0.000 1.263 141 G CA -0.250 44.886 45.100 0.060 0.000 0.928 141 G HN 0.266 nan 8.290 nan 0.000 0.572 142 D N 0.920 121.412 120.400 0.153 0.000 2.351 142 D HA 0.486 5.128 4.640 0.004 0.000 0.251 142 D C 0.811 177.293 176.300 0.304 0.000 1.137 142 D CA 0.833 54.998 54.000 0.275 0.000 0.879 142 D CB 1.447 42.459 40.800 0.352 0.000 1.181 142 D HN 1.286 nan 8.370 nan 0.000 0.448 143 V N -0.111 119.915 119.914 0.187 0.000 3.078 143 V HA 0.804 4.926 4.120 0.004 0.000 0.311 143 V C -1.228 174.597 176.094 -0.449 0.000 1.138 143 V CA -1.066 61.153 62.300 -0.135 0.000 1.007 143 V CB 1.607 33.322 31.823 -0.179 0.000 1.045 143 V HN 0.515 nan 8.190 nan 0.000 0.432 144 Y N -0.321 119.466 120.300 -0.855 0.000 2.602 144 Y HA 0.877 5.429 4.550 0.004 0.000 0.342 144 Y C -0.533 175.008 175.900 -0.598 0.000 1.029 144 Y CA -1.105 56.309 58.100 -1.144 0.000 1.080 144 Y CB 1.827 39.076 38.460 -2.018 0.000 1.284 144 Y HN 0.732 nan 8.280 nan 0.000 0.485 145 E N 1.998 121.995 120.200 -0.338 0.000 2.187 145 E HA 0.337 4.689 4.350 0.004 0.000 0.268 145 E C -1.698 174.939 176.600 0.061 0.000 0.896 145 E CA -1.179 55.109 56.400 -0.186 0.000 0.766 145 E CB 2.832 32.430 29.700 -0.171 0.000 1.142 145 E HN 0.680 nan 8.360 nan 0.000 0.408 146 L N 3.740 125.046 121.223 0.137 0.000 2.361 146 L HA 0.155 4.497 4.340 0.004 0.000 0.278 146 L C 0.055 177.013 176.870 0.148 0.000 1.113 146 L CA 0.379 55.320 54.840 0.169 0.000 0.849 146 L CB 0.173 42.316 42.059 0.140 0.000 1.155 146 L HN 0.633 nan 8.230 nan 0.000 0.452 147 F N 4.341 124.357 119.950 0.111 0.000 2.220 147 F HA 0.507 5.036 4.527 0.003 0.000 0.290 147 F C 1.083 176.972 175.800 0.148 0.000 1.080 147 F CA 0.933 59.050 58.000 0.195 0.000 1.318 147 F CB 0.225 39.466 39.000 0.402 0.000 1.063 147 F HN 0.583 nan 8.300 nan 0.000 0.498 148 G N -0.297 108.624 108.800 0.202 0.000 2.356 148 G HA2 0.367 4.329 3.960 0.004 0.000 0.294 148 G HA3 0.367 4.329 3.960 0.004 0.000 0.294 148 G C -2.457 172.239 174.900 -0.340 0.000 1.423 148 G CA -0.346 44.661 45.100 -0.155 0.000 0.806 148 G HN 0.226 nan 8.290 nan 0.000 0.527 149 D N -1.328 118.561 120.400 -0.851 0.000 2.661 149 D HA 0.595 5.238 4.640 0.004 0.000 0.228 149 D C -1.863 173.837 176.300 -1.000 0.000 1.183 149 D CA -0.593 53.001 54.000 -0.677 0.000 0.844 149 D CB 2.439 43.094 40.800 -0.243 0.000 1.555 149 D HN 0.407 nan 8.370 nan 0.000 0.453 150 Y N -0.226 120.044 120.300 -0.051 0.000 2.433 150 Y HA 0.507 5.060 4.550 0.005 0.000 0.337 150 Y C 0.290 176.141 175.900 -0.082 0.000 1.026 150 Y CA -1.172 56.823 58.100 -0.175 0.000 1.037 150 Y CB 2.073 40.285 38.460 -0.413 0.000 1.245 150 Y HN 0.682 nan 8.280 nan 0.000 0.443 151 A N 3.735 126.573 122.820 0.030 0.000 2.498 151 A HA 0.501 4.823 4.320 0.004 0.000 0.239 151 A C -0.575 177.066 177.584 0.095 0.000 1.068 151 A CA -0.006 52.057 52.037 0.043 0.000 0.766 151 A CB 0.010 19.016 19.000 0.010 0.000 1.003 151 A HN 0.787 nan 8.150 nan 0.000 0.497 152 L N 4.490 125.771 121.223 0.097 0.000 2.384 152 L HA 0.334 4.676 4.340 0.004 0.000 0.261 152 L C 0.186 177.101 176.870 0.075 0.000 1.024 152 L CA -0.351 54.559 54.840 0.117 0.000 0.899 152 L CB 0.214 42.352 42.059 0.130 0.000 1.243 152 L HN 0.785 nan 8.230 nan 0.000 0.449 153 I N -1.291 119.319 120.570 0.067 0.000 3.211 153 I HA 0.259 4.432 4.170 0.004 0.000 0.297 153 I C 0.437 176.580 176.117 0.043 0.000 1.095 153 I CA -0.565 60.760 61.300 0.042 0.000 1.239 153 I CB 0.473 38.494 38.000 0.036 0.000 1.455 153 I HN 0.578 nan 8.210 nan 0.000 0.630 154 Q N 1.449 121.265 119.800 0.026 0.000 2.337 154 Q HA 0.469 4.811 4.340 0.004 0.000 0.270 154 Q C 0.060 176.082 176.000 0.038 0.000 1.002 154 Q CA 0.858 56.678 55.803 0.028 0.000 0.888 154 Q CB 0.579 29.324 28.738 0.012 0.000 1.222 154 Q HN 1.079 nan 8.270 nan 0.000 0.400 155 G N 2.756 111.583 108.800 0.046 0.000 2.318 155 G HA2 -0.115 3.848 3.960 0.004 0.000 0.367 155 G HA3 -0.115 3.848 3.960 0.004 0.000 0.367 155 G C -1.426 173.503 174.900 0.049 0.000 1.260 155 G CA -0.949 44.177 45.100 0.044 0.000 1.055 155 G HN 0.622 nan 8.290 nan 0.000 0.484 156 R N 0.014 120.539 120.500 0.042 0.000 2.393 156 R HA 0.649 4.991 4.340 0.004 0.000 0.315 156 R C 0.352 176.676 176.300 0.040 0.000 0.952 156 R CA 0.201 56.324 56.100 0.039 0.000 0.842 156 R CB 1.571 31.888 30.300 0.029 0.000 1.163 156 R HN 1.283 nan 8.270 nan 0.000 0.450 157 G N 0.207 109.033 108.800 0.044 0.000 2.706 157 G HA2 0.545 4.507 3.960 0.004 0.000 0.307 157 G HA3 0.545 4.507 3.960 0.004 0.000 0.307 157 G C -1.351 173.570 174.900 0.035 0.000 1.307 157 G CA -0.396 44.735 45.100 0.051 0.000 0.790 157 G HN 0.578 nan 8.290 nan 0.000 0.503 158 S N -1.626 114.107 115.700 0.055 0.000 2.611 158 S HA 0.880 5.352 4.470 0.004 0.000 0.268 158 S C -1.186 173.473 174.600 0.099 0.000 1.156 158 S CA -0.541 57.644 58.200 -0.027 0.000 0.817 158 S CB 1.667 64.825 63.200 -0.070 0.000 1.122 158 S HN 2.087 nan 8.310 nan 0.000 0.466 159 F N -2.140 117.775 119.950 -0.059 0.000 2.779 159 F HA 0.880 5.409 4.527 0.004 0.000 0.316 159 F C -1.277 174.466 175.800 -0.094 0.000 1.164 159 F CA -1.263 56.694 58.000 -0.071 0.000 0.924 159 F CB 0.483 39.429 39.000 -0.091 0.000 1.348 159 F HN 0.795 nan 8.300 nan 0.000 0.467 160 C N 1.571 120.962 119.300 0.151 0.000 2.493 160 C HA 0.824 5.286 4.460 0.004 0.000 0.326 160 C C -0.436 174.638 174.990 0.140 0.000 1.200 160 C CA -0.840 58.199 59.018 0.034 0.000 1.739 160 C CB 1.468 29.224 27.740 0.027 0.000 2.300 160 C HN 0.710 nan 8.230 nan 0.000 0.500 161 L N 2.665 123.922 121.223 0.057 0.000 2.322 161 L HA 0.428 4.770 4.340 0.004 0.000 0.281 161 L C -0.156 176.780 176.870 0.110 0.000 1.014 161 L CA -0.308 54.627 54.840 0.157 0.000 0.815 161 L CB 0.914 42.985 42.059 0.019 0.000 1.247 161 L HN 0.617 nan 8.230 nan 0.000 0.421 162 N N 4.528 123.361 118.700 0.222 0.000 2.521 162 N HA 0.460 5.203 4.740 0.004 0.000 0.236 162 N C -1.244 174.368 175.510 0.169 0.000 1.067 162 N CA 0.004 53.147 53.050 0.154 0.000 0.939 162 N CB 0.132 38.711 38.487 0.153 0.000 1.201 162 N HN 0.489 nan 8.380 nan 0.000 0.511 163 I N 2.420 122.986 120.570 -0.008 0.000 2.512 163 I HA 0.307 4.479 4.170 0.004 0.000 0.287 163 I C 0.264 176.319 176.117 -0.104 0.000 1.069 163 I CA -0.857 60.377 61.300 -0.110 0.000 1.056 163 I CB 1.868 39.572 38.000 -0.493 0.000 1.229 163 I HN 0.179 nan 8.210 nan 0.000 0.429 164 R N 2.625 123.108 120.500 -0.029 0.000 2.543 164 R HA 0.124 4.466 4.340 0.004 0.000 0.277 164 R C 1.251 177.524 176.300 -0.046 0.000 1.074 164 R CA -0.025 56.064 56.100 -0.018 0.000 1.076 164 R CB 1.115 31.429 30.300 0.024 0.000 0.993 164 R HN 0.679 nan 8.270 nan 0.000 0.459 165 S N 1.399 117.074 115.700 -0.043 0.000 2.400 165 S HA -0.156 4.316 4.470 0.004 0.000 0.232 165 S C 0.955 175.545 174.600 -0.016 0.000 1.025 165 S CA 1.909 60.082 58.200 -0.045 0.000 0.993 165 S CB -0.072 63.109 63.200 -0.032 0.000 0.808 165 S HN 0.722 nan 8.310 nan 0.000 0.478 166 D N 0.526 120.930 120.400 0.006 0.000 2.460 166 D HA 0.123 4.765 4.640 0.004 0.000 0.229 166 D C 0.434 176.765 176.300 0.052 0.000 1.170 166 D CA -0.092 53.924 54.000 0.027 0.000 0.827 166 D CB -0.735 40.080 40.800 0.026 0.000 0.973 166 D HN 0.134 nan 8.370 nan 0.000 0.496 167 T N -1.063 113.531 114.554 0.067 0.000 2.932 167 T HA 0.342 4.694 4.350 0.004 0.000 0.312 167 T C 1.502 176.285 174.700 0.139 0.000 1.071 167 T CA 0.238 62.413 62.100 0.125 0.000 1.128 167 T CB 1.059 70.045 68.868 0.196 0.000 0.984 167 T HN 0.250 nan 8.240 nan 0.000 0.549 168 G N 3.951 112.829 108.800 0.130 0.000 2.813 168 G HA2 0.064 4.026 3.960 0.004 0.000 0.209 168 G HA3 0.064 4.026 3.960 0.004 0.000 0.209 168 G C 0.646 175.622 174.900 0.128 0.000 1.150 168 G CA -0.146 45.020 45.100 0.110 0.000 0.785 168 G HN 0.665 nan 8.290 nan 0.000 0.535 169 R N 0.872 121.488 120.500 0.192 0.000 2.390 169 R HA 0.466 4.808 4.340 0.004 0.000 0.291 169 R C -0.160 176.280 176.300 0.234 0.000 1.070 169 R CA 0.103 56.291 56.100 0.146 0.000 1.014 169 R CB 0.906 31.279 30.300 0.121 0.000 1.007 169 R HN 0.347 nan 8.270 nan 0.000 0.466 170 E N 1.147 121.379 120.200 0.055 0.000 2.449 170 E HA 0.265 4.618 4.350 0.004 0.000 0.254 170 E C -0.585 175.994 176.600 -0.035 0.000 0.907 170 E CA -1.146 55.329 56.400 0.124 0.000 0.840 170 E CB 1.034 30.809 29.700 0.124 0.000 1.459 170 E HN 0.465 nan 8.360 nan 0.000 0.407 171 N N -0.122 118.639 118.700 0.102 0.000 2.756 171 N HA -0.167 4.576 4.740 0.004 0.000 0.248 171 N C -1.549 174.016 175.510 0.091 0.000 1.062 171 N CA 0.694 53.802 53.050 0.098 0.000 0.696 171 N CB -1.372 37.177 38.487 0.103 0.000 0.946 171 N HN 0.391 nan 8.380 nan 0.000 0.548 172 W N 0.980 122.341 121.300 0.101 0.000 2.238 172 W HA 0.332 4.995 4.660 0.005 0.000 0.321 172 W C 1.338 177.894 176.519 0.060 0.000 1.293 172 W CA -0.123 57.272 57.345 0.084 0.000 1.204 172 W CB 0.695 30.150 29.460 -0.007 0.000 1.167 172 W HN -0.086 nan 8.180 nan 0.000 0.553 173 R N 3.119 123.802 120.500 0.305 0.000 2.808 173 R HA 0.713 5.055 4.340 0.004 0.000 0.272 173 R C -0.457 175.907 176.300 0.106 0.000 0.995 173 R CA -1.249 54.935 56.100 0.140 0.000 0.917 173 R CB 2.199 32.558 30.300 0.098 0.000 1.217 173 R HN 0.603 nan 8.270 nan 0.000 0.471 174 M N 0.038 119.618 119.600 -0.033 0.000 2.619 174 M HA 0.546 5.029 4.480 0.004 0.000 0.297 174 M C -1.478 174.799 176.300 -0.039 0.000 1.229 174 M CA -0.792 54.494 55.300 -0.023 0.000 0.860 174 M CB 2.885 35.421 32.600 -0.107 0.000 1.741 174 M HN 0.664 nan 8.290 nan 0.000 0.462 175 Q N 1.700 121.507 119.800 0.011 0.000 2.522 175 Q HA 0.630 4.973 4.340 0.004 0.000 0.285 175 Q C -2.071 173.953 176.000 0.040 0.000 0.982 175 Q CA -1.079 54.730 55.803 0.011 0.000 0.805 175 Q CB 2.145 30.890 28.738 0.012 0.000 1.457 175 Q HN 0.901 nan 8.270 nan 0.000 0.394 176 L N 1.619 122.868 121.223 0.042 0.000 2.395 176 L HA 0.201 4.543 4.340 0.004 0.000 0.269 176 L C 1.542 178.438 176.870 0.044 0.000 1.133 176 L CA -0.125 54.750 54.840 0.057 0.000 0.812 176 L CB 0.945 43.044 42.059 0.066 0.000 1.125 176 L HN 0.975 nan 8.230 nan 0.000 0.452 177 E N 2.224 122.449 120.200 0.042 0.000 2.077 177 E HA -0.129 4.224 4.350 0.004 0.000 0.193 177 E C 0.101 176.717 176.600 0.027 0.000 0.989 177 E CA 1.260 57.676 56.400 0.027 0.000 0.800 177 E CB 0.327 30.039 29.700 0.019 0.000 0.746 177 E HN 0.742 nan 8.360 nan 0.000 0.452 178 N N 0.000 118.720 118.700 0.034 0.000 1.763 178 N HA 0.000 4.742 4.740 0.004 0.000 0.220 178 N CA 0.000 53.070 53.050 0.033 0.000 0.885 178 N CB 0.000 38.501 38.487 0.023 0.000 1.341 178 N HN 0.000 nan 8.380 nan 0.000 0.667