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 2hj4_1_D DATA FIRST_RESID 71 DATA SEQUENCE EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI GTcHNPHDGK DATA SEQUENCE DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW cMANENSTFH DATA SEQUENCE cTTSVLVGL 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 71 E HA 0.000 nan 4.350 nan 0.000 0.291 71 E C 0.000 176.486 176.600 -0.190 0.000 1.382 71 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 71 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 72 V N -1.077 118.569 119.914 -0.446 0.000 2.720 72 V HA -0.083 4.036 4.120 -0.002 0.000 0.256 72 V C 1.053 177.114 176.094 -0.055 0.000 1.082 72 V CA 1.886 63.800 62.300 -0.644 0.000 1.101 72 V CB -0.968 30.507 31.823 -0.579 0.000 0.693 72 V HN 0.516 nan 8.190 nan 0.000 0.479 73 N N 0.823 119.510 118.700 -0.021 0.000 2.467 73 N HA 0.075 4.814 4.740 -0.002 0.000 0.184 73 N C 0.889 176.451 175.510 0.088 0.000 1.106 73 N CA 0.888 53.963 53.050 0.042 0.000 0.892 73 N CB 0.060 38.553 38.487 0.010 0.000 0.969 73 N HN 0.589 nan 8.380 nan 0.000 0.454 74 S N -0.422 115.357 115.700 0.131 0.000 2.537 74 S HA 0.136 4.605 4.470 -0.002 0.000 0.275 74 S C 1.438 176.194 174.600 0.260 0.000 1.272 74 S CA -0.700 57.596 58.200 0.161 0.000 1.050 74 S CB 0.585 63.880 63.200 0.157 0.000 0.961 74 S HN 0.296 nan 8.310 nan 0.000 0.496 75 c N 3.008 121.712 118.600 0.174 0.000 2.419 75 c HA -0.011 4.558 4.570 -0.002 0.000 0.281 75 c C 1.822 176.035 174.090 0.205 0.000 1.336 75 c CA 0.261 56.690 56.329 0.168 0.000 1.770 75 c CB -1.143 41.412 42.510 0.074 0.000 1.929 75 c HN 0.813 nan 8.230 nan 0.000 0.509 76 D N -0.910 119.599 120.400 0.182 0.000 2.363 76 D HA -0.004 4.635 4.640 -0.002 0.000 0.220 76 D C 0.556 176.970 176.300 0.191 0.000 0.994 76 D CA 0.081 54.177 54.000 0.159 0.000 0.890 76 D CB -0.412 40.463 40.800 0.125 0.000 0.906 76 D HN 0.652 nan 8.370 nan 0.000 0.530 77 Y N 2.253 122.608 120.300 0.092 0.000 2.810 77 Y HA -0.177 4.372 4.550 -0.001 0.000 0.332 77 Y C 1.801 177.646 175.900 -0.091 0.000 1.243 77 Y CA -0.610 57.478 58.100 -0.021 0.000 1.537 77 Y CB 0.548 38.894 38.460 -0.191 0.000 1.265 77 Y HN 0.102 nan 8.280 nan 0.000 0.572 78 W N 5.910 126.802 121.300 -0.679 0.000 2.342 78 W HA -0.193 4.465 4.660 -0.002 0.000 0.297 78 W C 0.939 177.221 176.519 -0.394 0.000 1.213 78 W CA 1.445 58.517 57.345 -0.455 0.000 1.251 78 W CB -0.556 28.645 29.460 -0.432 0.000 1.136 78 W HN 0.615 nan 8.180 nan 0.000 0.526 79 R N -0.090 119.394 120.500 -1.692 0.000 2.237 79 R HA -0.104 4.235 4.340 -0.002 0.000 0.219 79 R C 1.167 177.304 176.300 -0.273 0.000 1.080 79 R CA 0.959 56.340 56.100 -1.198 0.000 0.995 79 R CB -0.499 29.062 30.300 -1.232 0.000 0.875 79 R HN 0.244 nan 8.270 nan 0.000 0.462 80 H N -0.476 118.538 119.070 -0.094 0.000 2.645 80 H HA 0.025 4.580 4.556 -0.002 0.000 0.300 80 H C 1.760 177.105 175.328 0.028 0.000 1.065 80 H CA -0.443 55.653 56.048 0.080 0.000 1.173 80 H CB -0.522 29.292 29.762 0.086 0.000 1.383 80 H HN 0.344 nan 8.280 nan 0.000 0.566 81 c N -0.928 117.774 118.600 0.170 0.000 2.456 81 c HA 0.386 4.955 4.570 -0.002 0.000 0.279 81 c C 1.834 175.939 174.090 0.025 0.000 1.427 81 c CA 0.402 56.795 56.329 0.107 0.000 1.778 81 c CB -0.787 41.807 42.510 0.140 0.000 1.842 81 c HN 0.479 nan 8.230 nan 0.000 0.531 82 A N 0.119 122.884 122.820 -0.091 0.000 2.610 82 A HA 0.592 4.911 4.320 -0.002 0.000 0.290 82 A C -0.004 177.177 177.584 -0.671 0.000 1.001 82 A CA -0.051 51.812 52.037 -0.290 0.000 1.004 82 A CB -0.087 18.835 19.000 -0.130 0.000 1.220 82 A HN 0.319 nan 8.150 nan 0.000 0.507 83 V N 1.358 120.927 119.914 -0.576 0.000 2.488 83 V HA 0.273 4.392 4.120 -0.002 0.000 0.277 83 V C -0.495 175.408 176.094 -0.319 0.000 1.046 83 V CA -0.027 61.967 62.300 -0.510 0.000 0.986 83 V CB 1.335 32.968 31.823 -0.316 0.000 0.989 83 V HN 0.452 nan 8.190 nan 0.000 0.475 84 D N 3.514 123.724 120.400 -0.316 0.000 2.408 84 D HA 0.638 5.277 4.640 -0.002 0.000 0.261 84 D C 0.080 176.177 176.300 -0.338 0.000 1.190 84 D CA 0.526 54.352 54.000 -0.290 0.000 0.910 84 D CB 1.063 41.694 40.800 -0.281 0.000 1.097 84 D HN 0.788 nan 8.370 nan 0.000 0.522 85 G N 1.108 109.710 108.800 -0.330 0.000 2.336 85 G HA2 0.235 4.194 3.960 -0.002 0.000 0.286 85 G HA3 0.235 4.194 3.960 -0.002 0.000 0.286 85 G C -1.487 173.167 174.900 -0.410 0.000 1.269 85 G CA -0.907 43.966 45.100 -0.378 0.000 0.873 85 G HN 0.154 nan 8.290 nan 0.000 0.494 86 F N 0.942 120.980 119.950 0.147 0.000 2.408 86 F HA 0.560 5.086 4.527 -0.001 0.000 0.344 86 F C 0.944 176.697 175.800 -0.079 0.000 1.112 86 F CA -0.785 57.200 58.000 -0.026 0.000 1.096 86 F CB 1.441 40.370 39.000 -0.118 0.000 1.129 86 F HN 0.123 nan 8.300 nan 0.000 0.486 87 L N 3.249 124.493 121.223 0.035 0.000 2.477 87 L HA -0.001 4.338 4.340 -0.002 0.000 0.272 87 L C 0.839 177.695 176.870 -0.023 0.000 1.157 87 L CA -0.419 54.385 54.840 -0.061 0.000 0.889 87 L CB 0.336 42.314 42.059 -0.135 0.000 1.158 87 L HN 0.935 nan 8.230 nan 0.000 0.473 88 c N 0.509 119.100 118.600 -0.015 0.000 2.419 88 c HA -0.152 4.417 4.570 -0.002 0.000 0.281 88 c C 2.814 176.897 174.090 -0.010 0.000 1.336 88 c CA 1.135 57.453 56.329 -0.019 0.000 1.770 88 c CB -0.983 41.539 42.510 0.020 0.000 1.929 88 c HN 1.044 nan 8.230 nan 0.000 0.509 89 S N -0.904 114.795 115.700 -0.002 0.000 2.469 89 S HA -0.133 4.336 4.470 -0.002 0.000 0.238 89 S C 1.207 175.799 174.600 -0.013 0.000 0.998 89 S CA 1.539 59.737 58.200 -0.003 0.000 0.957 89 S CB -0.748 62.454 63.200 0.004 0.000 0.764 89 S HN 0.710 nan 8.310 nan 0.000 0.514 90 c N 0.272 118.860 118.600 -0.020 0.000 2.791 90 c HA 0.430 4.999 4.570 -0.002 0.000 0.270 90 c C 1.447 175.511 174.090 -0.043 0.000 1.257 90 c CA -0.702 55.612 56.329 -0.025 0.000 1.699 90 c CB -1.607 40.891 42.510 -0.019 0.000 1.904 90 c HN 0.694 nan 8.230 nan 0.000 0.603 91 c N 0.598 119.170 118.600 -0.047 0.000 3.115 91 c HA 0.504 5.073 4.570 -0.002 0.000 0.277 91 c C 1.826 175.921 174.090 0.008 0.000 1.460 91 c CA 0.381 56.675 56.329 -0.058 0.000 1.789 91 c CB -1.348 41.065 42.510 -0.162 0.000 2.674 91 c HN 0.762 nan 8.230 nan 0.000 0.582 92 G N 0.814 109.615 108.800 0.002 0.000 2.157 92 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.248 92 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.248 92 G C 0.345 175.254 174.900 0.015 0.000 0.979 92 G CA 0.219 45.325 45.100 0.010 0.000 0.650 92 G HN 0.800 nan 8.290 nan 0.000 0.529 93 G N -1.187 107.623 108.800 0.017 0.000 2.990 93 G HA2 0.940 4.899 3.960 -0.002 0.000 0.208 93 G HA3 0.940 4.899 3.960 -0.002 0.000 0.208 93 G C 0.143 175.048 174.900 0.009 0.000 1.334 93 G CA 0.870 45.981 45.100 0.018 0.000 1.024 93 G HN 1.432 nan 8.290 nan 0.000 0.574 94 T N -4.784 109.778 114.554 0.013 0.000 2.804 94 T HA 0.452 4.801 4.350 -0.002 0.000 0.290 94 T C 1.631 176.346 174.700 0.025 0.000 1.099 94 T CA 0.734 62.839 62.100 0.008 0.000 1.011 94 T CB 0.961 69.829 68.868 -0.001 0.000 1.291 94 T HN 0.912 nan 8.240 nan 0.000 0.523 95 T N -1.110 113.460 114.554 0.027 0.000 2.760 95 T HA -0.142 4.207 4.350 -0.002 0.000 0.269 95 T C 1.544 176.278 174.700 0.057 0.000 1.047 95 T CA 2.096 64.234 62.100 0.064 0.000 1.139 95 T CB -1.246 67.647 68.868 0.041 0.000 0.855 95 T HN 1.082 nan 8.240 nan 0.000 0.471 96 T N -1.002 113.569 114.554 0.029 0.000 3.145 96 T HA 0.383 4.732 4.350 -0.002 0.000 0.281 96 T C 0.284 174.990 174.700 0.010 0.000 1.003 96 T CA -0.038 62.073 62.100 0.018 0.000 0.901 96 T CB 0.204 69.072 68.868 0.001 0.000 1.112 96 T HN 0.668 nan 8.240 nan 0.000 0.535 97 T N -0.752 113.813 114.554 0.018 0.000 2.916 97 T HA 0.587 4.936 4.350 -0.002 0.000 0.298 97 T C -0.215 174.502 174.700 0.028 0.000 1.031 97 T CA -0.687 61.422 62.100 0.014 0.000 0.993 97 T CB 0.865 69.736 68.868 0.006 0.000 1.045 97 T HN 0.217 nan 8.240 nan 0.000 0.454 98 c N 4.146 122.765 118.600 0.031 0.000 2.605 98 c HA 0.480 5.049 4.570 -0.002 0.000 0.404 98 c C -1.763 172.353 174.090 0.043 0.000 1.284 98 c CA -0.619 55.740 56.329 0.050 0.000 2.199 98 c CB -0.204 42.336 42.510 0.049 0.000 2.647 98 c HN 0.721 nan 8.230 nan 0.000 0.604 99 P HA 0.126 nan 4.420 nan 0.000 0.269 99 P C -2.501 174.805 177.300 0.010 0.000 1.217 99 P CA -0.607 62.528 63.100 0.057 0.000 0.783 99 P CB -0.337 31.450 31.700 0.144 0.000 0.898 100 P HA 0.008 nan 4.420 nan 0.000 0.262 100 P C 0.927 178.193 177.300 -0.057 0.000 1.182 100 P CA 1.482 64.567 63.100 -0.025 0.000 0.761 100 P CB -0.109 31.578 31.700 -0.022 0.000 0.795 101 G N 1.887 110.655 108.800 -0.053 0.000 2.155 101 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.257 101 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.257 101 G C 0.174 175.013 174.900 -0.102 0.000 0.983 101 G CA 0.326 45.383 45.100 -0.071 0.000 0.676 101 G HN 0.810 nan 8.290 nan 0.000 0.528 102 S N -0.681 114.962 115.700 -0.094 0.000 2.537 102 S HA 0.791 5.260 4.470 -0.002 0.000 0.301 102 S C -0.258 174.335 174.600 -0.011 0.000 1.092 102 S CA 0.066 58.216 58.200 -0.083 0.000 1.048 102 S CB 2.435 65.577 63.200 -0.097 0.000 1.053 102 S HN 0.540 nan 8.310 nan 0.000 0.501 103 T N 4.009 118.571 114.554 0.012 0.000 2.771 103 T HA 0.518 4.867 4.350 -0.002 0.000 0.281 103 T C -2.779 171.960 174.700 0.065 0.000 0.982 103 T CA -1.364 60.755 62.100 0.032 0.000 0.978 103 T CB 1.167 70.056 68.868 0.034 0.000 0.930 103 T HN 0.446 nan 8.240 nan 0.000 0.447 104 P HA 0.117 nan 4.420 nan 0.000 0.268 104 P C -0.121 177.250 177.300 0.119 0.000 1.205 104 P CA -0.381 62.767 63.100 0.080 0.000 0.771 104 P CB 0.300 32.010 31.700 0.016 0.000 0.858 105 S N 3.534 119.351 115.700 0.195 0.000 2.528 105 S HA 0.258 4.727 4.470 -0.002 0.000 0.277 105 S C -1.554 173.209 174.600 0.271 0.000 1.297 105 S CA -0.963 57.381 58.200 0.240 0.000 1.052 105 S CB 0.384 63.766 63.200 0.303 0.000 0.917 105 S HN 0.354 nan 8.310 nan 0.000 0.492 106 P HA 0.160 nan 4.420 nan 0.000 0.241 106 P C 0.323 177.759 177.300 0.226 0.000 1.191 106 P CA 0.302 63.510 63.100 0.180 0.000 0.771 106 P CB -0.357 31.416 31.700 0.121 0.000 0.929 107 I N -3.527 117.183 120.570 0.232 0.000 3.002 107 I HA 0.776 4.945 4.170 -0.002 0.000 0.310 107 I C -0.513 175.546 176.117 -0.096 0.000 1.087 107 I CA -1.205 60.158 61.300 0.106 0.000 1.017 107 I CB 2.476 40.630 38.000 0.257 0.000 1.226 107 I HN -0.199 nan 8.210 nan 0.000 0.443 111 G N 1.668 110.572 108.800 0.173 0.000 2.498 111 G HA2 0.731 4.690 3.960 -0.002 0.000 0.312 111 G HA3 0.731 4.690 3.960 -0.002 0.000 0.312 111 G C -1.263 173.717 174.900 0.133 0.000 1.230 111 G CA -0.443 44.803 45.100 0.243 0.000 0.968 111 G HN 0.402 nan 8.290 nan 0.000 0.481 112 T N 0.451 115.088 114.554 0.139 0.000 2.788 112 T HA 0.457 4.806 4.350 -0.002 0.000 0.296 112 T C -0.566 174.241 174.700 0.179 0.000 1.009 112 T CA -0.155 62.024 62.100 0.132 0.000 0.949 112 T CB 0.261 69.186 68.868 0.095 0.000 0.946 112 T HN 0.576 nan 8.240 nan 0.000 0.453 113 c N 2.687 121.437 118.600 0.250 0.000 2.507 113 c HA 0.475 5.044 4.570 -0.002 0.000 0.319 113 c C 0.249 174.593 174.090 0.423 0.000 1.208 113 c CA -1.097 55.433 56.329 0.334 0.000 1.619 113 c CB 0.325 43.039 42.510 0.341 0.000 2.230 113 c HN 0.972 nan 8.230 nan 0.000 0.492 114 H N 2.454 121.659 119.070 0.225 0.000 2.742 114 H HA 0.242 4.798 4.556 -0.001 0.000 0.302 114 H C 0.246 175.491 175.328 -0.138 0.000 1.069 114 H CA 0.526 56.609 56.048 0.058 0.000 1.446 114 H CB 0.412 30.171 29.762 -0.005 0.000 1.462 114 H HN 0.636 nan 8.280 nan 0.000 0.499 115 N N 6.917 125.067 118.700 -0.917 0.000 2.406 115 N HA 0.073 4.812 4.740 -0.002 0.000 0.251 115 N C -1.948 172.943 175.510 -1.032 0.000 1.069 115 N CA -2.294 49.806 53.050 -1.583 0.000 0.947 115 N CB 1.250 38.742 38.487 -1.658 0.000 1.111 115 N HN 0.488 nan 8.380 nan 0.000 0.497 116 P HA -0.074 nan 4.420 nan 0.000 0.225 116 P C 0.666 177.743 177.300 -0.372 0.000 1.156 116 P CA 1.054 63.918 63.100 -0.394 0.000 0.787 116 P CB 0.231 31.758 31.700 -0.289 0.000 0.802 117 H N 1.072 119.956 119.070 -0.311 0.000 2.423 117 H HA -0.077 4.478 4.556 -0.001 0.000 0.297 117 H C 1.130 176.360 175.328 -0.164 0.000 1.075 117 H CA 1.812 57.744 56.048 -0.195 0.000 1.342 117 H CB -0.435 29.217 29.762 -0.183 0.000 1.395 117 H HN 0.385 nan 8.280 nan 0.000 0.530 118 D N -2.357 117.964 120.400 -0.132 0.000 2.520 118 D HA 0.114 4.753 4.640 -0.002 0.000 0.223 118 D C 1.558 177.779 176.300 -0.130 0.000 1.186 118 D CA 0.525 54.469 54.000 -0.092 0.000 0.821 118 D CB 0.096 40.868 40.800 -0.048 0.000 1.072 118 D HN 0.287 nan 8.370 nan 0.000 0.518 119 G N 0.709 109.373 108.800 -0.227 0.000 2.155 119 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.257 119 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.257 119 G C 0.053 174.777 174.900 -0.293 0.000 0.983 119 G CA 0.456 45.449 45.100 -0.179 0.000 0.676 119 G HN 0.465 nan 8.290 nan 0.000 0.528 120 K N 0.425 120.586 120.400 -0.399 0.000 2.156 120 K HA 0.515 4.834 4.320 -0.002 0.000 0.254 120 K C -1.050 175.282 176.600 -0.447 0.000 0.950 120 K CA -0.934 55.139 56.287 -0.355 0.000 0.849 120 K CB 1.180 33.493 32.500 -0.312 0.000 1.100 120 K HN 0.056 nan 8.250 nan 0.000 0.434 121 D N 1.283 121.462 120.400 -0.370 0.000 2.168 121 D HA 0.310 4.949 4.640 -0.002 0.000 0.246 121 D C -0.845 175.255 176.300 -0.333 0.000 1.050 121 D CA -0.010 53.885 54.000 -0.176 0.000 0.857 121 D CB 0.774 41.563 40.800 -0.019 0.000 1.169 121 D HN 0.265 nan 8.370 nan 0.000 0.453 122 Y N -0.015 120.341 120.300 0.095 0.000 2.545 122 Y HA 0.389 4.938 4.550 -0.002 0.000 0.348 122 Y C 0.025 175.982 175.900 0.094 0.000 1.002 122 Y CA -1.039 57.133 58.100 0.119 0.000 1.039 122 Y CB 1.498 40.103 38.460 0.243 0.000 1.271 122 Y HN 0.087 nan 8.280 nan 0.000 0.467 123 L N 4.488 125.827 121.223 0.192 0.000 2.319 123 L HA 0.309 4.648 4.340 -0.002 0.000 0.280 123 L C -0.833 176.052 176.870 0.025 0.000 1.099 123 L CA -0.172 54.717 54.840 0.081 0.000 0.828 123 L CB 0.225 42.306 42.059 0.037 0.000 1.150 123 L HN 0.391 nan 8.230 nan 0.000 0.442 124 I N 2.599 123.108 120.570 -0.101 0.000 2.406 124 I HA 0.231 4.400 4.170 -0.002 0.000 0.290 124 I C 0.135 175.931 176.117 -0.534 0.000 0.999 124 I CA -0.175 60.924 61.300 -0.335 0.000 1.124 124 I CB 1.685 39.398 38.000 -0.479 0.000 1.289 124 I HN 0.434 nan 8.210 nan 0.000 0.441 125 S N 5.805 121.244 115.700 -0.435 0.000 2.457 125 S HA 0.464 4.933 4.470 -0.002 0.000 0.289 125 S C -0.686 173.632 174.600 -0.471 0.000 1.163 125 S CA -0.280 57.675 58.200 -0.408 0.000 1.078 125 S CB 0.178 63.270 63.200 -0.180 0.000 0.987 125 S HN 0.353 nan 8.310 nan 0.000 0.482 126 Y N 4.794 124.975 120.300 -0.199 0.000 2.849 126 Y HA 0.260 4.808 4.550 -0.002 0.000 0.356 126 Y C 0.896 176.723 175.900 -0.121 0.000 1.236 126 Y CA -0.796 57.244 58.100 -0.099 0.000 1.508 126 Y CB -0.006 38.410 38.460 -0.074 0.000 1.619 126 Y HN 0.608 nan 8.280 nan 0.000 0.513 127 H N 1.367 120.490 119.070 0.088 0.000 2.886 127 H HA 0.027 4.582 4.556 -0.001 0.000 0.329 127 H C -0.248 175.184 175.328 0.173 0.000 1.044 127 H CA 0.245 56.355 56.048 0.102 0.000 1.456 127 H CB 0.798 30.593 29.762 0.054 0.000 1.464 127 H HN 0.503 nan 8.280 nan 0.000 0.573 128 D N 1.772 122.371 120.400 0.332 0.000 2.387 128 D HA 0.167 4.806 4.640 -0.002 0.000 0.251 128 D C -0.023 176.430 176.300 0.255 0.000 1.141 128 D CA -0.176 54.031 54.000 0.343 0.000 0.987 128 D CB 1.224 42.301 40.800 0.462 0.000 1.116 128 D HN 0.417 nan 8.370 nan 0.000 0.491 129 c N 1.074 119.789 118.600 0.192 0.000 2.351 129 c HA 0.638 5.207 4.570 -0.002 0.000 0.326 129 c C 0.188 174.357 174.090 0.131 0.000 1.272 129 c CA -0.679 55.736 56.329 0.143 0.000 1.650 129 c CB 0.097 42.688 42.510 0.135 0.000 2.257 129 c HN 0.549 nan 8.230 nan 0.000 0.505 130 c N 0.782 119.449 118.600 0.112 0.000 3.044 130 c HA 0.911 5.480 4.570 -0.002 0.000 0.315 130 c C 1.130 175.243 174.090 0.038 0.000 1.320 130 c CA 0.447 56.840 56.329 0.106 0.000 1.582 130 c CB 0.875 43.469 42.510 0.140 0.000 2.039 130 c HN 1.278 nan 8.230 nan 0.000 0.466 131 G N 1.110 109.931 108.800 0.035 0.000 2.157 131 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.248 131 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.248 131 G C -0.371 174.493 174.900 -0.060 0.000 0.979 131 G CA 0.317 45.415 45.100 -0.003 0.000 0.650 131 G HN 0.744 nan 8.290 nan 0.000 0.529 132 K N 0.429 120.770 120.400 -0.098 0.000 2.435 132 K HA 0.604 4.923 4.320 -0.002 0.000 0.251 132 K C 0.647 177.232 176.600 -0.026 0.000 0.954 132 K CA -0.255 55.933 56.287 -0.166 0.000 0.820 132 K CB 1.708 33.903 32.500 -0.508 0.000 1.292 132 K HN 0.243 nan 8.250 nan 0.000 0.436 133 T N -1.123 113.432 114.554 0.002 0.000 2.748 133 T HA 0.290 4.639 4.350 -0.002 0.000 0.304 133 T C 0.542 175.304 174.700 0.103 0.000 1.041 133 T CA -0.889 61.244 62.100 0.055 0.000 1.033 133 T CB 0.640 69.522 68.868 0.023 0.000 0.995 133 T HN 0.603 nan 8.240 nan 0.000 0.536 134 A N 0.166 123.009 122.820 0.039 0.000 2.566 134 A HA 0.178 4.497 4.320 -0.002 0.000 0.245 134 A C 1.853 179.231 177.584 -0.344 0.000 1.056 134 A CA -0.139 51.849 52.037 -0.082 0.000 0.757 134 A CB -0.869 18.157 19.000 0.043 0.000 0.979 134 A HN 1.166 nan 8.150 nan 0.000 0.508 135 c N 2.626 120.833 118.600 -0.654 0.000 2.429 135 c HA 0.189 4.758 4.570 -0.002 0.000 0.277 135 c C 2.217 175.840 174.090 -0.780 0.000 1.262 135 c CA 1.638 57.553 56.329 -0.690 0.000 1.733 135 c CB -1.610 40.400 42.510 -0.834 0.000 2.010 135 c HN 2.177 nan 8.230 nan 0.000 0.483 136 G N 0.423 108.274 108.800 -1.582 0.000 2.162 136 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.260 136 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.260 136 G C 0.091 174.721 174.900 -0.449 0.000 0.976 136 G CA 0.598 45.077 45.100 -1.035 0.000 0.655 136 G HN 0.725 nan 8.290 nan 0.000 0.533 137 R N -1.667 118.622 120.500 -0.352 0.000 2.637 137 R HA 0.619 4.958 4.340 -0.002 0.000 0.291 137 R C 0.850 177.204 176.300 0.090 0.000 0.963 137 R CA -0.110 55.944 56.100 -0.076 0.000 0.901 137 R CB 1.325 31.565 30.300 -0.099 0.000 1.160 137 R HN 0.627 nan 8.270 nan 0.000 0.457 138 c N 2.122 120.777 118.600 0.092 0.000 3.896 138 c HA -0.137 4.432 4.570 -0.002 0.000 0.300 138 c C 0.541 174.715 174.090 0.140 0.000 1.322 138 c CA 0.454 56.836 56.329 0.088 0.000 2.130 138 c CB -2.295 40.238 42.510 0.038 0.000 1.363 138 c HN 0.813 nan 8.230 nan 0.000 0.642 139 Q N 0.158 120.077 119.800 0.199 0.000 2.281 139 Q HA 0.420 4.759 4.340 -0.002 0.000 0.267 139 Q C 0.002 175.987 176.000 -0.026 0.000 1.053 139 Q CA 0.282 56.138 55.803 0.088 0.000 0.905 139 Q CB 0.402 29.212 28.738 0.120 0.000 1.195 139 Q HN 0.788 nan 8.270 nan 0.000 0.398 140 c N 3.970 122.508 118.600 -0.103 0.000 2.529 140 c HA 0.612 5.181 4.570 -0.002 0.000 0.329 140 c C -0.277 173.731 174.090 -0.137 0.000 1.194 140 c CA -0.859 55.413 56.329 -0.094 0.000 1.779 140 c CB 1.471 43.923 42.510 -0.096 0.000 2.322 140 c HN 0.935 nan 8.230 nan 0.000 0.500 141 N N 1.051 119.691 118.700 -0.101 0.000 2.621 141 N HA 0.367 5.106 4.740 -0.002 0.000 0.271 141 N C -1.362 174.100 175.510 -0.080 0.000 1.181 141 N CA 0.094 53.074 53.050 -0.115 0.000 0.805 141 N CB 1.185 39.609 38.487 -0.105 0.000 1.351 141 N HN 0.750 nan 8.380 nan 0.000 0.539 142 T N 1.954 116.453 114.554 -0.092 0.000 2.876 142 T HA 0.423 4.772 4.350 -0.002 0.000 0.289 142 T C 0.125 174.778 174.700 -0.078 0.000 1.014 142 T CA -0.467 61.599 62.100 -0.057 0.000 0.986 142 T CB 1.960 70.817 68.868 -0.018 0.000 1.021 142 T HN 0.256 nan 8.240 nan 0.000 0.458 143 Q N 0.809 120.582 119.800 -0.045 0.000 2.084 143 Q HA 0.167 4.506 4.340 -0.002 0.000 0.230 143 Q C -0.184 175.810 176.000 -0.010 0.000 0.806 143 Q CA -0.150 55.628 55.803 -0.042 0.000 1.083 143 Q CB 0.767 29.483 28.738 -0.038 0.000 1.208 143 Q HN 0.653 nan 8.270 nan 0.000 0.462 144 T N 1.755 116.314 114.554 0.008 0.000 2.792 144 T HA 0.071 4.420 4.350 -0.002 0.000 0.286 144 T C 0.713 175.440 174.700 0.045 0.000 0.970 144 T CA 0.275 62.395 62.100 0.034 0.000 1.187 144 T CB 0.135 69.038 68.868 0.058 0.000 0.915 144 T HN 0.370 nan 8.240 nan 0.000 0.529 145 R N -0.023 120.501 120.500 0.040 0.000 3.994 145 R HA -0.147 4.192 4.340 -0.002 0.000 0.403 145 R C 0.376 176.702 176.300 0.043 0.000 1.126 145 R CA 0.954 57.082 56.100 0.046 0.000 1.143 145 R CB -0.916 29.422 30.300 0.062 0.000 1.695 145 R HN 0.645 nan 8.270 nan 0.000 0.555 146 E N 1.635 121.852 120.200 0.028 0.000 2.373 146 E HA 0.109 4.458 4.350 -0.002 0.000 0.267 146 E C -0.265 176.351 176.600 0.026 0.000 1.032 146 E CA 0.345 56.760 56.400 0.024 0.000 0.889 146 E CB 0.578 30.273 29.700 -0.008 0.000 0.984 146 E HN 0.046 nan 8.360 nan 0.000 0.425 147 R N 3.291 123.810 120.500 0.031 0.000 2.867 147 R HA 0.508 4.847 4.340 -0.002 0.000 0.268 147 R C -2.316 173.922 176.300 -0.102 0.000 1.014 147 R CA -2.240 53.836 56.100 -0.041 0.000 0.946 147 R CB 0.842 31.105 30.300 -0.062 0.000 1.208 147 R HN 0.404 nan 8.270 nan 0.000 0.477 148 P HA 0.082 nan 4.420 nan 0.000 0.275 148 P C 0.805 177.576 177.300 -0.881 0.000 1.270 148 P CA -0.095 62.622 63.100 -0.639 0.000 0.791 148 P CB 0.329 31.644 31.700 -0.643 0.000 1.089 149 G N -0.479 107.736 108.800 -0.975 0.000 2.498 149 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.219 149 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.219 149 G C 0.912 175.749 174.900 -0.104 0.000 1.119 149 G CA 0.648 45.469 45.100 -0.465 0.000 0.766 149 G HN 0.649 nan 8.290 nan 0.000 0.552 150 Y N -0.229 120.035 120.300 -0.060 0.000 2.583 150 Y HA 0.356 4.906 4.550 -0.001 0.000 0.293 150 Y C 0.764 176.695 175.900 0.052 0.000 1.157 150 Y CA -0.371 57.722 58.100 -0.012 0.000 1.315 150 Y CB -0.118 38.326 38.460 -0.027 0.000 1.021 150 Y HN 0.216 nan 8.280 nan 0.000 0.536 151 E N 0.346 120.491 120.200 -0.091 0.000 3.167 151 E HA 0.111 4.460 4.350 -0.002 0.000 0.212 151 E C -0.221 176.456 176.600 0.128 0.000 1.143 151 E CA -0.447 55.994 56.400 0.069 0.000 1.002 151 E CB -0.029 29.683 29.700 0.020 0.000 1.315 151 E HN 0.265 nan 8.360 nan 0.000 0.422 152 F N 0.471 120.408 119.950 -0.023 0.000 2.171 152 F HA -0.076 4.449 4.527 -0.002 0.000 0.300 152 F C 1.076 176.838 175.800 -0.063 0.000 1.090 152 F CA 1.114 59.041 58.000 -0.122 0.000 1.293 152 F CB 0.120 38.935 39.000 -0.308 0.000 1.013 152 F HN 0.310 nan 8.300 nan 0.000 0.486 153 F N -0.457 119.601 119.950 0.179 0.000 2.773 153 F HA 0.121 4.647 4.527 -0.002 0.000 0.304 153 F C 1.377 177.144 175.800 -0.055 0.000 1.129 153 F CA 0.272 58.240 58.000 -0.053 0.000 1.378 153 F CB -0.297 38.648 39.000 -0.090 0.000 1.095 153 F HN -0.121 nan 8.300 nan 0.000 0.565 154 L N -1.080 120.227 121.223 0.139 0.000 2.728 154 L HA 0.138 4.477 4.340 -0.002 0.000 0.238 154 L C 0.376 177.313 176.870 0.111 0.000 1.143 154 L CA 0.088 54.989 54.840 0.103 0.000 0.937 154 L CB -0.153 41.959 42.059 0.089 0.000 1.225 154 L HN 0.169 nan 8.230 nan 0.000 0.507 155 H N 1.379 120.445 119.070 -0.008 0.000 2.459 155 H HA 0.171 4.727 4.556 -0.001 0.000 0.332 155 H C -0.139 175.203 175.328 0.022 0.000 1.094 155 H CA -0.354 55.666 56.048 -0.047 0.000 1.224 155 H CB 1.543 31.237 29.762 -0.114 0.000 1.449 155 H HN 0.141 nan 8.280 nan 0.000 0.484 156 N N 2.868 121.294 118.700 -0.456 0.000 2.235 156 N HA -0.023 4.716 4.740 -0.002 0.000 0.231 156 N C -0.708 174.458 175.510 -0.573 0.000 1.177 156 N CA -0.351 52.466 53.050 -0.388 0.000 0.874 156 N CB 0.393 38.733 38.487 -0.244 0.000 1.097 156 N HN 0.444 nan 8.380 nan 0.000 0.518 157 D N 0.409 120.243 120.400 -0.942 0.000 2.342 157 D HA 0.076 4.715 4.640 -0.002 0.000 0.221 157 D C 0.448 176.469 176.300 -0.464 0.000 1.101 157 D CA 0.114 53.774 54.000 -0.567 0.000 0.837 157 D CB 0.893 41.503 40.800 -0.315 0.000 0.938 157 D HN 0.334 nan 8.370 nan 0.000 0.508 158 V N -1.683 117.862 119.914 -0.615 0.000 3.019 158 V HA 0.507 4.626 4.120 -0.002 0.000 0.317 158 V C 0.009 175.680 176.094 -0.706 0.000 1.094 158 V CA -1.279 60.681 62.300 -0.567 0.000 1.000 158 V CB 1.983 33.429 31.823 -0.628 0.000 1.060 158 V HN -0.246 nan 8.190 nan 0.000 0.443 159 N N 1.421 119.782 118.700 -0.564 0.000 2.415 159 N HA 0.237 4.976 4.740 -0.002 0.000 0.250 159 N C 0.021 175.268 175.510 -0.438 0.000 1.127 159 N CA -0.329 52.458 53.050 -0.438 0.000 0.945 159 N CB 0.182 38.534 38.487 -0.225 0.000 1.196 159 N HN 0.871 nan 8.380 nan 0.000 0.499 160 W N 2.076 123.306 121.300 -0.116 0.000 2.961 160 W HA 0.051 4.709 4.660 -0.003 0.000 0.240 160 W C 1.319 177.882 176.519 0.074 0.000 1.305 160 W CA -0.434 56.892 57.345 -0.032 0.000 1.465 160 W CB 0.122 29.551 29.460 -0.051 0.000 1.135 160 W HN 0.554 nan 8.180 nan 0.000 0.688 161 c N 0.929 119.677 118.600 0.247 0.000 2.576 161 c HA -0.060 4.509 4.570 -0.002 0.000 0.267 161 c C 2.632 176.815 174.090 0.155 0.000 1.364 161 c CA 0.286 56.752 56.329 0.229 0.000 1.723 161 c CB -1.809 40.850 42.510 0.250 0.000 1.778 161 c HN 0.517 nan 8.230 nan 0.000 0.572 162 M N 0.286 119.944 119.600 0.098 0.000 2.346 162 M HA -0.039 4.440 4.480 -0.002 0.000 0.263 162 M C 1.684 178.044 176.300 0.100 0.000 1.064 162 M CA 2.301 57.633 55.300 0.053 0.000 1.083 162 M CB -0.399 32.183 32.600 -0.030 0.000 1.399 162 M HN 0.208 nan 8.290 nan 0.000 0.435 163 A N 0.314 123.226 122.820 0.154 0.000 2.390 163 A HA 0.300 4.619 4.320 -0.002 0.000 0.232 163 A C 0.429 178.090 177.584 0.129 0.000 1.233 163 A CA -0.532 51.595 52.037 0.149 0.000 0.907 163 A CB -0.261 18.857 19.000 0.196 0.000 0.967 163 A HN 0.546 nan 8.150 nan 0.000 0.512 164 N N 0.040 118.818 118.700 0.129 0.000 2.399 164 N HA 0.006 4.745 4.740 -0.002 0.000 0.250 164 N C 0.850 176.409 175.510 0.082 0.000 1.272 164 N CA 0.153 53.269 53.050 0.109 0.000 0.928 164 N CB 0.681 39.239 38.487 0.118 0.000 1.158 164 N HN 0.491 nan 8.380 nan 0.000 0.463 165 E N 0.565 120.805 120.200 0.067 0.000 2.085 165 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 165 E C 0.095 176.723 176.600 0.047 0.000 0.994 165 E CA 1.086 57.516 56.400 0.051 0.000 0.801 165 E CB 0.213 29.937 29.700 0.040 0.000 0.743 165 E HN 0.400 nan 8.360 nan 0.000 0.453 166 N N -0.441 118.289 118.700 0.051 0.000 2.399 166 N HA 0.029 4.768 4.740 -0.002 0.000 0.280 166 N C -0.279 175.273 175.510 0.070 0.000 1.008 166 N CA 0.083 53.163 53.050 0.050 0.000 0.894 166 N CB 1.751 40.259 38.487 0.034 0.000 1.273 166 N HN 0.045 nan 8.380 nan 0.000 0.486 167 S N 1.061 116.806 115.700 0.075 0.000 2.603 167 S HA 0.012 4.481 4.470 -0.002 0.000 0.220 167 S C 0.519 175.191 174.600 0.120 0.000 0.967 167 S CA -0.132 58.126 58.200 0.096 0.000 0.920 167 S CB -0.376 62.868 63.200 0.074 0.000 0.773 167 S HN 0.489 nan 8.310 nan 0.000 0.529 168 T N 3.827 118.443 114.554 0.104 0.000 2.871 168 T HA 0.157 4.506 4.350 -0.002 0.000 0.296 168 T C -0.499 174.317 174.700 0.192 0.000 0.998 168 T CA -0.019 62.157 62.100 0.128 0.000 1.162 168 T CB -0.217 68.700 68.868 0.081 0.000 0.947 168 T HN 0.375 nan 8.240 nan 0.000 0.536 169 F N 3.733 123.742 119.950 0.098 0.000 2.420 169 F HA 0.351 4.877 4.527 -0.001 0.000 0.352 169 F C 0.841 176.766 175.800 0.208 0.000 1.108 169 F CA -0.667 57.413 58.000 0.133 0.000 1.162 169 F CB 0.761 39.818 39.000 0.094 0.000 1.118 169 F HN 0.725 nan 8.300 nan 0.000 0.510 170 H N 4.921 123.571 119.070 -0.700 0.000 2.348 170 H HA 0.312 4.867 4.556 -0.002 0.000 0.306 170 H C -0.048 174.829 175.328 -0.752 0.000 1.034 170 H CA 1.225 56.939 56.048 -0.556 0.000 1.395 170 H CB 0.424 30.033 29.762 -0.256 0.000 1.495 170 H HN 0.701 nan 8.280 nan 0.000 0.616 171 c N -1.545 116.583 118.600 -0.786 0.000 3.314 171 c HA 0.760 5.329 4.570 -0.002 0.000 0.344 171 c C -0.766 173.301 174.090 -0.038 0.000 1.461 171 c CA -0.651 55.411 56.329 -0.445 0.000 1.249 171 c CB 1.473 43.796 42.510 -0.312 0.000 1.632 171 c HN 0.429 nan 8.230 nan 0.000 0.452 172 T N 1.800 116.438 114.554 0.140 0.000 2.841 172 T HA 0.754 5.103 4.350 -0.002 0.000 0.283 172 T C 0.094 174.889 174.700 0.160 0.000 1.000 172 T CA -0.046 62.195 62.100 0.236 0.000 0.977 172 T CB 1.607 70.611 68.868 0.227 0.000 0.979 172 T HN 1.151 nan 8.240 nan 0.000 0.446 173 T N -0.503 114.173 114.554 0.204 0.000 2.944 173 T HA 0.690 5.039 4.350 -0.002 0.000 0.284 173 T C -0.247 174.600 174.700 0.245 0.000 1.010 173 T CA -0.846 61.364 62.100 0.183 0.000 1.025 173 T CB 1.297 70.254 68.868 0.148 0.000 1.079 173 T HN 0.310 nan 8.240 nan 0.000 0.516 174 S N 1.094 116.908 115.700 0.190 0.000 2.395 174 S HA 0.465 4.934 4.470 -0.002 0.000 0.207 174 S C -0.632 173.940 174.600 -0.047 0.000 1.454 174 S CA -0.690 57.571 58.200 0.101 0.000 1.211 174 S CB 0.596 64.001 63.200 0.343 0.000 1.093 174 S HN 0.681 nan 8.310 nan 0.000 0.472 175 V N 4.130 123.984 119.914 -0.100 0.000 2.407 175 V HA 0.349 4.468 4.120 -0.002 0.000 0.278 175 V C 0.130 176.159 176.094 -0.108 0.000 1.037 175 V CA -0.843 61.423 62.300 -0.058 0.000 0.900 175 V CB 1.510 33.347 31.823 0.025 0.000 0.983 175 V HN 0.645 nan 8.190 nan 0.000 0.459 176 L N 6.304 127.476 121.223 -0.084 0.000 2.361 176 L HA 0.236 4.575 4.340 -0.002 0.000 0.278 176 L C 0.753 177.620 176.870 -0.005 0.000 1.113 176 L CA 0.892 55.695 54.840 -0.062 0.000 0.849 176 L CB 1.361 43.382 42.059 -0.063 0.000 1.155 176 L HN 0.550 nan 8.230 nan 0.000 0.452 177 V N 5.227 125.154 119.914 0.021 0.000 2.581 177 V HA 0.424 4.543 4.120 -0.002 0.000 0.240 177 V C 1.060 177.204 176.094 0.082 0.000 1.054 177 V CA 0.978 63.299 62.300 0.035 0.000 1.076 177 V CB 0.185 32.014 31.823 0.010 0.000 0.748 177 V HN 0.995 nan 8.190 nan 0.000 0.474 178 G N -1.365 107.530 108.800 0.159 0.000 2.315 178 G HA2 0.333 4.292 3.960 -0.002 0.000 0.294 178 G HA3 0.333 4.292 3.960 -0.002 0.000 0.294 178 G C -1.281 173.750 174.900 0.218 0.000 1.300 178 G CA -0.830 44.392 45.100 0.203 0.000 0.843 178 G HN 0.088 nan 8.290 nan 0.000 0.527 179 L N 0.000 121.236 121.223 0.021 0.000 2.949 179 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 179 L CA 0.000 54.691 54.840 -0.248 0.000 0.813 179 L CB 0.000 41.901 42.059 -0.263 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502