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 2agy_1_H DATA FIRST_RESID 71 DATA SEQUENCE EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI GTcHNPXXXX 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 0.000 176.417 176.600 -0.305 0.000 1.382 71 E CA 0.000 56.336 56.400 -0.107 0.000 0.976 71 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 72 V N 0.403 119.999 119.914 -0.530 0.000 2.759 72 V HA 0.060 4.179 4.120 -0.001 0.000 0.256 72 V C 1.177 177.202 176.094 -0.116 0.000 1.080 72 V CA 1.720 63.586 62.300 -0.724 0.000 1.101 72 V CB -0.477 31.008 31.823 -0.564 0.000 0.698 72 V HN 0.162 nan 8.190 nan 0.000 0.477 73 N N 1.041 119.702 118.700 -0.065 0.000 2.383 73 N HA 0.130 4.870 4.740 -0.001 0.000 0.192 73 N C 0.598 176.143 175.510 0.058 0.000 1.141 73 N CA 0.749 53.806 53.050 0.013 0.000 0.851 73 N CB 0.278 38.758 38.487 -0.011 0.000 0.976 73 N HN 0.622 nan 8.380 nan 0.000 0.465 74 S N -0.780 114.983 115.700 0.106 0.000 2.525 74 S HA 0.190 4.660 4.470 -0.001 0.000 0.290 74 S C 1.388 176.126 174.600 0.229 0.000 1.152 74 S CA -0.693 57.589 58.200 0.136 0.000 1.072 74 S CB 0.762 64.037 63.200 0.126 0.000 1.027 74 S HN 0.288 nan 8.310 nan 0.000 0.500 75 c N 2.696 121.388 118.600 0.153 0.000 2.419 75 c HA -0.009 4.560 4.570 -0.001 0.000 0.283 75 c C 1.727 175.931 174.090 0.191 0.000 1.373 75 c CA 0.380 56.801 56.329 0.153 0.000 1.781 75 c CB -1.142 41.410 42.510 0.070 0.000 1.886 75 c HN 0.814 nan 8.230 nan 0.000 0.520 76 D N -1.247 119.260 120.400 0.179 0.000 2.349 76 D HA 0.022 4.661 4.640 -0.001 0.000 0.215 76 D C 0.505 176.925 176.300 0.200 0.000 1.016 76 D CA 0.011 54.108 54.000 0.162 0.000 0.870 76 D CB -0.268 40.610 40.800 0.130 0.000 0.917 76 D HN 0.638 nan 8.370 nan 0.000 0.524 77 Y N 2.172 122.516 120.300 0.074 0.000 2.712 77 Y HA -0.166 4.384 4.550 -0.001 0.000 0.333 77 Y C 1.824 177.657 175.900 -0.111 0.000 1.225 77 Y CA -0.649 57.425 58.100 -0.043 0.000 1.499 77 Y CB 0.588 38.923 38.460 -0.207 0.000 1.288 77 Y HN 0.095 nan 8.280 nan 0.000 0.575 78 W N 6.724 127.645 121.300 -0.632 0.000 2.350 78 W HA -0.221 4.439 4.660 -0.000 0.000 0.289 78 W C 1.160 177.457 176.519 -0.369 0.000 1.215 78 W CA 1.470 58.574 57.345 -0.402 0.000 1.236 78 W CB -0.534 28.712 29.460 -0.357 0.000 1.130 78 W HN 0.682 nan 8.180 nan 0.000 0.541 79 R N -0.040 119.483 120.500 -1.628 0.000 2.313 79 R HA -0.005 4.335 4.340 -0.001 0.000 0.199 79 R C 0.895 176.984 176.300 -0.352 0.000 0.958 79 R CA 0.859 56.203 56.100 -1.259 0.000 1.047 79 R CB -0.979 28.336 30.300 -1.642 0.000 0.955 79 R HN 0.087 nan 8.270 nan 0.000 0.481 80 H N 0.681 119.671 119.070 -0.133 0.000 2.567 80 H HA 0.090 4.646 4.556 -0.000 0.000 0.294 80 H C 1.383 176.732 175.328 0.035 0.000 1.050 80 H CA -0.701 55.391 56.048 0.072 0.000 1.168 80 H CB -0.014 29.795 29.762 0.078 0.000 1.422 80 H HN 0.456 nan 8.280 nan 0.000 0.562 81 c N -0.937 117.765 118.600 0.171 0.000 2.472 81 c HA 0.417 4.987 4.570 -0.001 0.000 0.278 81 c C 1.800 175.899 174.090 0.016 0.000 1.447 81 c CA 0.360 56.754 56.329 0.107 0.000 1.773 81 c CB -0.812 41.783 42.510 0.143 0.000 1.793 81 c HN 0.471 nan 8.230 nan 0.000 0.544 82 A N 0.210 122.959 122.820 -0.119 0.000 2.610 82 A HA 0.592 4.912 4.320 -0.001 0.000 0.290 82 A C -0.027 177.102 177.584 -0.758 0.000 1.001 82 A CA -0.066 51.765 52.037 -0.343 0.000 1.004 82 A CB -0.119 18.771 19.000 -0.183 0.000 1.220 82 A HN 0.318 nan 8.150 nan 0.000 0.507 83 V N 1.523 121.073 119.914 -0.607 0.000 2.488 83 V HA 0.246 4.366 4.120 -0.001 0.000 0.277 83 V C -0.400 175.506 176.094 -0.313 0.000 1.046 83 V CA -0.037 61.963 62.300 -0.500 0.000 0.986 83 V CB 1.239 32.900 31.823 -0.269 0.000 0.989 83 V HN 0.517 nan 8.190 nan 0.000 0.475 84 D N 3.777 123.993 120.400 -0.307 0.000 2.454 84 D HA 0.648 5.288 4.640 -0.001 0.000 0.247 84 D C 0.084 176.194 176.300 -0.316 0.000 1.129 84 D CA 0.648 54.476 54.000 -0.288 0.000 0.877 84 D CB 0.995 41.616 40.800 -0.298 0.000 1.082 84 D HN 0.835 nan 8.370 nan 0.000 0.537 85 G N 1.580 110.189 108.800 -0.319 0.000 2.352 85 G HA2 0.160 4.120 3.960 -0.001 0.000 0.283 85 G HA3 0.160 4.120 3.960 -0.001 0.000 0.283 85 G C -1.441 173.258 174.900 -0.334 0.000 1.308 85 G CA -1.033 43.868 45.100 -0.331 0.000 0.892 85 G HN 0.205 nan 8.290 nan 0.000 0.504 86 F N 0.808 120.852 119.950 0.158 0.000 2.408 86 F HA 0.567 5.094 4.527 -0.000 0.000 0.344 86 F C 1.088 176.844 175.800 -0.073 0.000 1.112 86 F CA -0.802 57.191 58.000 -0.012 0.000 1.096 86 F CB 1.417 40.364 39.000 -0.089 0.000 1.129 86 F HN 0.180 nan 8.300 nan 0.000 0.486 87 L N 3.347 124.601 121.223 0.052 0.000 2.477 87 L HA -0.012 4.327 4.340 -0.001 0.000 0.272 87 L C 0.869 177.721 176.870 -0.031 0.000 1.157 87 L CA -0.418 54.385 54.840 -0.062 0.000 0.889 87 L CB 0.353 42.326 42.059 -0.143 0.000 1.158 87 L HN 0.940 nan 8.230 nan 0.000 0.473 88 c N 0.580 119.165 118.600 -0.026 0.000 2.410 88 c HA -0.159 4.411 4.570 -0.001 0.000 0.281 88 c C 2.790 176.868 174.090 -0.020 0.000 1.318 88 c CA 1.215 57.526 56.329 -0.029 0.000 1.776 88 c CB -0.958 41.556 42.510 0.007 0.000 1.942 88 c HN 1.038 nan 8.230 nan 0.000 0.508 89 S N -1.101 114.593 115.700 -0.010 0.000 2.474 89 S HA -0.120 4.350 4.470 -0.001 0.000 0.235 89 S C 1.201 175.789 174.600 -0.020 0.000 0.997 89 S CA 1.414 59.609 58.200 -0.008 0.000 0.949 89 S CB -0.724 62.477 63.200 0.002 0.000 0.766 89 S HN 0.709 nan 8.310 nan 0.000 0.517 90 c N 0.325 118.909 118.600 -0.028 0.000 2.791 90 c HA 0.417 4.986 4.570 -0.001 0.000 0.270 90 c C 1.466 175.526 174.090 -0.050 0.000 1.257 90 c CA -0.671 55.638 56.329 -0.032 0.000 1.699 90 c CB -1.648 40.847 42.510 -0.024 0.000 1.904 90 c HN 0.688 nan 8.230 nan 0.000 0.603 91 c N 0.530 119.096 118.600 -0.056 0.000 3.115 91 c HA 0.496 5.066 4.570 -0.001 0.000 0.277 91 c C 1.825 175.908 174.090 -0.010 0.000 1.460 91 c CA 0.416 56.699 56.329 -0.076 0.000 1.789 91 c CB -1.313 41.088 42.510 -0.182 0.000 2.674 91 c HN 0.765 nan 8.230 nan 0.000 0.582 92 G N 0.745 109.540 108.800 -0.008 0.000 2.175 92 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.244 92 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.244 92 G C 0.353 175.259 174.900 0.010 0.000 0.982 92 G CA 0.195 45.297 45.100 0.004 0.000 0.641 92 G HN 0.785 nan 8.290 nan 0.000 0.527 93 G N -1.123 107.683 108.800 0.009 0.000 3.008 93 G HA2 0.934 4.894 3.960 -0.001 0.000 0.181 93 G HA3 0.934 4.894 3.960 -0.001 0.000 0.181 93 G C 0.165 175.067 174.900 0.003 0.000 1.309 93 G CA 0.903 46.010 45.100 0.011 0.000 1.009 93 G HN 1.459 nan 8.290 nan 0.000 0.584 94 T N -5.032 109.526 114.554 0.007 0.000 2.716 94 T HA 0.438 4.787 4.350 -0.001 0.000 0.286 94 T C 1.158 175.871 174.700 0.023 0.000 1.052 94 T CA 0.444 62.548 62.100 0.006 0.000 1.024 94 T CB 1.060 69.927 68.868 -0.001 0.000 1.349 94 T HN 0.244 nan 8.240 nan 0.000 0.525 95 T N 1.296 115.870 114.554 0.032 0.000 2.849 95 T HA -0.026 4.324 4.350 -0.001 0.000 0.270 95 T C 1.525 176.253 174.700 0.048 0.000 1.066 95 T CA 1.987 64.129 62.100 0.070 0.000 1.130 95 T CB -0.647 68.267 68.868 0.077 0.000 0.864 95 T HN 0.976 nan 8.240 nan 0.000 0.481 96 T N -0.362 114.204 114.554 0.020 0.000 3.231 96 T HA 0.322 4.672 4.350 -0.001 0.000 0.292 96 T C 0.177 174.874 174.700 -0.005 0.000 1.001 96 T CA -0.446 61.655 62.100 0.002 0.000 0.920 96 T CB 0.163 69.024 68.868 -0.012 0.000 1.140 96 T HN 0.385 nan 8.240 nan 0.000 0.525 97 T N -0.810 113.748 114.554 0.006 0.000 2.952 97 T HA 0.562 4.912 4.350 -0.001 0.000 0.305 97 T C -0.194 174.517 174.700 0.017 0.000 1.064 97 T CA -0.672 61.430 62.100 0.003 0.000 1.008 97 T CB 0.737 69.604 68.868 -0.001 0.000 1.078 97 T HN 0.219 nan 8.240 nan 0.000 0.459 98 c N 4.188 122.801 118.600 0.021 0.000 2.652 98 c HA 0.440 5.010 4.570 -0.001 0.000 0.412 98 c C -1.736 172.377 174.090 0.038 0.000 1.294 98 c CA -0.536 55.817 56.329 0.041 0.000 2.127 98 c CB -0.302 42.232 42.510 0.040 0.000 2.691 98 c HN 0.713 nan 8.230 nan 0.000 0.615 99 P HA 0.114 nan 4.420 nan 0.000 0.267 99 P C -2.487 174.822 177.300 0.015 0.000 1.201 99 P CA -0.546 62.590 63.100 0.060 0.000 0.775 99 P CB -0.293 31.502 31.700 0.158 0.000 0.854 100 P HA 0.013 nan 4.420 nan 0.000 0.262 100 P C 0.934 178.200 177.300 -0.057 0.000 1.182 100 P CA 1.523 64.609 63.100 -0.025 0.000 0.761 100 P CB -0.070 31.617 31.700 -0.022 0.000 0.795 101 G N 1.778 110.545 108.800 -0.056 0.000 2.159 101 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.256 101 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.256 101 G C 0.188 175.024 174.900 -0.107 0.000 0.977 101 G CA 0.290 45.344 45.100 -0.077 0.000 0.652 101 G HN 0.824 nan 8.290 nan 0.000 0.531 102 S N -0.807 114.836 115.700 -0.096 0.000 2.568 102 S HA 0.821 5.290 4.470 -0.001 0.000 0.302 102 S C -0.384 174.207 174.600 -0.014 0.000 1.082 102 S CA 0.113 58.262 58.200 -0.085 0.000 1.009 102 S CB 2.598 65.735 63.200 -0.106 0.000 1.069 102 S HN 0.563 nan 8.310 nan 0.000 0.500 103 T N 3.755 118.315 114.554 0.009 0.000 2.779 103 T HA 0.556 4.905 4.350 -0.001 0.000 0.280 103 T C -2.832 171.903 174.700 0.059 0.000 0.987 103 T CA -1.322 60.795 62.100 0.028 0.000 0.966 103 T CB 1.372 70.258 68.868 0.030 0.000 0.933 103 T HN 0.456 nan 8.240 nan 0.000 0.442 104 P HA 0.122 nan 4.420 nan 0.000 0.266 104 P C -0.140 177.233 177.300 0.121 0.000 1.195 104 P CA -0.386 62.757 63.100 0.072 0.000 0.768 104 P CB 0.311 32.011 31.700 0.001 0.000 0.838 105 S N 3.247 119.069 115.700 0.205 0.000 2.548 105 S HA 0.270 4.740 4.470 -0.001 0.000 0.277 105 S C -1.552 173.230 174.600 0.304 0.000 1.315 105 S CA -0.943 57.413 58.200 0.260 0.000 1.050 105 S CB 0.420 63.815 63.200 0.325 0.000 0.918 105 S HN 0.361 nan 8.310 nan 0.000 0.497 106 P HA 0.161 nan 4.420 nan 0.000 0.236 106 P C 0.388 177.835 177.300 0.244 0.000 1.177 106 P CA 0.363 63.588 63.100 0.208 0.000 0.773 106 P CB -0.281 31.507 31.700 0.147 0.000 0.878 107 I N -3.266 117.453 120.570 0.248 0.000 3.002 107 I HA 0.762 4.931 4.170 -0.001 0.000 0.310 107 I C -0.408 175.641 176.117 -0.113 0.000 1.087 107 I CA -1.224 60.153 61.300 0.129 0.000 1.017 107 I CB 2.401 40.612 38.000 0.352 0.000 1.226 107 I HN -0.191 nan 8.210 nan 0.000 0.443 111 G N 2.240 111.166 108.800 0.209 0.000 2.473 111 G HA2 0.749 4.708 3.960 -0.001 0.000 0.321 111 G HA3 0.749 4.708 3.960 -0.001 0.000 0.321 111 G C -1.154 173.840 174.900 0.156 0.000 1.200 111 G CA -0.436 44.822 45.100 0.265 0.000 0.963 111 G HN 0.406 nan 8.290 nan 0.000 0.483 112 T N 0.274 114.919 114.554 0.152 0.000 2.791 112 T HA 0.477 4.826 4.350 -0.001 0.000 0.288 112 T C -0.662 174.153 174.700 0.192 0.000 0.999 112 T CA -0.147 62.041 62.100 0.146 0.000 0.952 112 T CB 0.512 69.444 68.868 0.105 0.000 0.938 112 T HN 0.577 nan 8.240 nan 0.000 0.444 113 c N 2.713 121.474 118.600 0.269 0.000 2.563 113 c HA 0.510 5.080 4.570 -0.001 0.000 0.314 113 c C 0.024 174.385 174.090 0.452 0.000 1.199 113 c CA -1.014 55.528 56.329 0.355 0.000 1.564 113 c CB 0.604 43.330 42.510 0.360 0.000 2.173 113 c HN 0.985 nan 8.230 nan 0.000 0.485 114 H N 2.329 121.555 119.070 0.259 0.000 2.620 114 H HA 0.326 4.882 4.556 -0.001 0.000 0.313 114 H C 0.066 175.367 175.328 -0.045 0.000 1.075 114 H CA 0.456 56.563 56.048 0.097 0.000 1.397 114 H CB 0.512 30.296 29.762 0.037 0.000 1.446 114 H HN 0.629 nan 8.280 nan 0.000 0.493 115 N N 7.000 125.139 118.700 -0.935 0.000 2.420 115 N HA 0.186 4.925 4.740 -0.001 0.000 0.249 115 N C -2.498 172.382 175.510 -1.051 0.000 1.033 115 N CA -1.700 50.455 53.050 -1.492 0.000 0.944 115 N CB 0.633 38.105 38.487 -1.690 0.000 1.113 115 N HN 0.522 nan 8.380 nan 0.000 0.502 122 Y N 0.608 120.977 120.300 0.115 0.000 2.462 122 Y HA 0.531 5.081 4.550 -0.001 0.000 0.346 122 Y C -0.277 175.690 175.900 0.112 0.000 0.976 122 Y CA -1.203 56.978 58.100 0.134 0.000 1.044 122 Y CB 1.292 39.910 38.460 0.263 0.000 1.230 122 Y HN 0.168 nan 8.280 nan 0.000 0.455 123 L N 4.754 126.096 121.223 0.198 0.000 2.360 123 L HA 0.203 4.543 4.340 -0.001 0.000 0.276 123 L C -0.472 176.427 176.870 0.048 0.000 1.121 123 L CA -0.105 54.793 54.840 0.098 0.000 0.845 123 L CB -0.193 41.895 42.059 0.049 0.000 1.143 123 L HN 0.365 nan 8.230 nan 0.000 0.452 124 I N 2.157 122.688 120.570 -0.065 0.000 2.406 124 I HA 0.257 4.427 4.170 -0.001 0.000 0.290 124 I C 0.235 176.073 176.117 -0.466 0.000 0.999 124 I CA -0.312 60.813 61.300 -0.293 0.000 1.124 124 I CB 1.641 39.375 38.000 -0.443 0.000 1.289 124 I HN 0.485 nan 8.210 nan 0.000 0.441 125 S N 6.046 121.509 115.700 -0.394 0.000 2.438 125 S HA 0.458 4.927 4.470 -0.001 0.000 0.293 125 S C -0.756 173.582 174.600 -0.436 0.000 1.141 125 S CA -0.282 57.706 58.200 -0.353 0.000 1.080 125 S CB 0.122 63.252 63.200 -0.117 0.000 0.978 125 S HN 0.338 nan 8.310 nan 0.000 0.479 126 Y N 5.233 125.430 120.300 -0.172 0.000 2.888 126 Y HA 0.268 4.817 4.550 -0.001 0.000 0.341 126 Y C 1.075 176.901 175.900 -0.123 0.000 1.241 126 Y CA -0.746 57.302 58.100 -0.086 0.000 1.440 126 Y CB 0.002 38.418 38.460 -0.073 0.000 1.517 126 Y HN 0.609 nan 8.280 nan 0.000 0.518 127 H N 1.275 120.392 119.070 0.077 0.000 2.732 127 H HA 0.074 4.630 4.556 -0.001 0.000 0.351 127 H C -0.386 175.053 175.328 0.186 0.000 1.090 127 H CA 0.026 56.138 56.048 0.107 0.000 1.431 127 H CB 1.034 30.833 29.762 0.061 0.000 1.447 127 H HN 0.493 nan 8.280 nan 0.000 0.582 128 D N 1.187 121.802 120.400 0.359 0.000 2.340 128 D HA 0.195 4.835 4.640 -0.001 0.000 0.251 128 D C -0.128 176.325 176.300 0.255 0.000 1.080 128 D CA -0.212 54.005 54.000 0.361 0.000 0.971 128 D CB 1.298 42.396 40.800 0.496 0.000 1.137 128 D HN 0.402 nan 8.370 nan 0.000 0.475 129 c N 0.978 119.681 118.600 0.171 0.000 2.355 129 c HA 0.667 5.237 4.570 -0.001 0.000 0.332 129 c C 0.135 174.287 174.090 0.102 0.000 1.255 129 c CA -0.631 55.772 56.329 0.122 0.000 1.792 129 c CB 0.223 42.801 42.510 0.114 0.000 2.300 129 c HN 0.555 nan 8.230 nan 0.000 0.515 130 c N 0.807 119.464 118.600 0.095 0.000 2.971 130 c HA 0.889 5.459 4.570 -0.001 0.000 0.310 130 c C 1.022 175.129 174.090 0.028 0.000 1.285 130 c CA 0.396 56.780 56.329 0.092 0.000 1.593 130 c CB 0.887 43.474 42.510 0.128 0.000 2.076 130 c HN 1.297 nan 8.230 nan 0.000 0.472 131 G N 1.410 110.225 108.800 0.025 0.000 2.141 131 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.242 131 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.242 131 G C -0.409 174.448 174.900 -0.072 0.000 0.982 131 G CA 0.274 45.368 45.100 -0.010 0.000 0.662 131 G HN 0.745 nan 8.290 nan 0.000 0.527 132 K N 0.372 120.702 120.400 -0.117 0.000 2.477 132 K HA 0.596 4.915 4.320 -0.001 0.000 0.255 132 K C 0.663 177.239 176.600 -0.040 0.000 0.952 132 K CA -0.247 55.925 56.287 -0.192 0.000 0.826 132 K CB 1.738 33.897 32.500 -0.569 0.000 1.331 132 K HN 0.246 nan 8.250 nan 0.000 0.437 133 T N -1.022 113.532 114.554 -0.001 0.000 2.748 133 T HA 0.292 4.641 4.350 -0.001 0.000 0.304 133 T C 0.549 175.326 174.700 0.130 0.000 1.041 133 T CA -0.869 61.270 62.100 0.065 0.000 1.033 133 T CB 0.664 69.551 68.868 0.032 0.000 0.995 133 T HN 0.606 nan 8.240 nan 0.000 0.536 134 A N 0.183 123.051 122.820 0.080 0.000 2.566 134 A HA 0.152 4.472 4.320 -0.001 0.000 0.245 134 A C 1.863 179.268 177.584 -0.299 0.000 1.056 134 A CA -0.083 51.942 52.037 -0.019 0.000 0.757 134 A CB -0.888 18.174 19.000 0.103 0.000 0.979 134 A HN 1.177 nan 8.150 nan 0.000 0.508 135 c N 2.549 120.778 118.600 -0.617 0.000 2.429 135 c HA 0.213 4.783 4.570 -0.001 0.000 0.277 135 c C 2.259 175.881 174.090 -0.779 0.000 1.262 135 c CA 1.674 57.597 56.329 -0.677 0.000 1.733 135 c CB -1.532 40.497 42.510 -0.802 0.000 2.010 135 c HN 2.171 nan 8.230 nan 0.000 0.483 136 G N 0.240 108.080 108.800 -1.599 0.000 2.199 136 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.254 136 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.254 136 G C 0.149 174.747 174.900 -0.503 0.000 0.982 136 G CA 0.490 44.946 45.100 -1.073 0.000 0.632 136 G HN 0.703 nan 8.290 nan 0.000 0.529 137 R N -1.332 118.933 120.500 -0.391 0.000 2.532 137 R HA 0.615 4.955 4.340 -0.001 0.000 0.295 137 R C 0.875 177.231 176.300 0.093 0.000 0.968 137 R CA -0.016 56.032 56.100 -0.086 0.000 0.916 137 R CB 1.229 31.464 30.300 -0.107 0.000 1.124 137 R HN 0.664 nan 8.270 nan 0.000 0.463 138 c N 2.015 120.674 118.600 0.098 0.000 3.896 138 c HA -0.138 4.431 4.570 -0.001 0.000 0.300 138 c C 0.541 174.723 174.090 0.153 0.000 1.322 138 c CA 0.389 56.775 56.329 0.095 0.000 2.130 138 c CB -2.356 40.179 42.510 0.042 0.000 1.363 138 c HN 0.793 nan 8.230 nan 0.000 0.642 139 Q N -0.088 119.836 119.800 0.207 0.000 2.297 139 Q HA 0.448 4.788 4.340 -0.001 0.000 0.267 139 Q C 0.019 176.005 176.000 -0.024 0.000 1.006 139 Q CA 0.311 56.162 55.803 0.081 0.000 0.896 139 Q CB 0.504 29.296 28.738 0.091 0.000 1.186 139 Q HN 0.812 nan 8.270 nan 0.000 0.392 140 c N 3.488 122.026 118.600 -0.103 0.000 2.707 140 c HA 0.513 5.082 4.570 -0.001 0.000 0.313 140 c C 0.008 174.015 174.090 -0.139 0.000 1.209 140 c CA -0.813 55.460 56.329 -0.093 0.000 1.635 140 c CB 1.502 43.959 42.510 -0.088 0.000 2.206 140 c HN 0.973 nan 8.230 nan 0.000 0.485 141 N N 0.580 119.216 118.700 -0.106 0.000 2.673 141 N HA 0.217 4.957 4.740 -0.001 0.000 0.265 141 N C -0.888 174.565 175.510 -0.094 0.000 1.709 141 N CA 0.065 53.041 53.050 -0.123 0.000 0.792 141 N CB 0.558 38.980 38.487 -0.109 0.000 1.286 141 N HN 0.729 nan 8.380 nan 0.000 0.506 142 T N 0.379 114.873 114.554 -0.099 0.000 2.907 142 T HA 0.347 4.697 4.350 -0.001 0.000 0.284 142 T C 0.527 175.176 174.700 -0.086 0.000 1.004 142 T CA -0.318 61.744 62.100 -0.064 0.000 1.063 142 T CB 1.627 70.479 68.868 -0.026 0.000 0.992 142 T HN 0.138 nan 8.240 nan 0.000 0.483 143 Q N 0.643 120.414 119.800 -0.047 0.000 2.057 143 Q HA 0.147 4.487 4.340 -0.001 0.000 0.216 143 Q C -0.148 175.846 176.000 -0.009 0.000 0.788 143 Q CA -0.112 55.666 55.803 -0.043 0.000 1.053 143 Q CB 0.664 29.381 28.738 -0.035 0.000 1.210 143 Q HN 0.607 nan 8.270 nan 0.000 0.455 144 T N 1.789 116.349 114.554 0.009 0.000 2.793 144 T HA 0.084 4.434 4.350 -0.001 0.000 0.289 144 T C 0.771 175.497 174.700 0.044 0.000 0.956 144 T CA 0.323 62.445 62.100 0.037 0.000 1.177 144 T CB 0.183 69.090 68.868 0.065 0.000 0.897 144 T HN 0.349 nan 8.240 nan 0.000 0.533 145 R N 0.006 120.530 120.500 0.040 0.000 4.016 145 R HA -0.151 4.189 4.340 -0.001 0.000 0.385 145 R C 0.396 176.720 176.300 0.040 0.000 1.158 145 R CA 0.843 56.970 56.100 0.045 0.000 1.117 145 R CB -0.859 29.477 30.300 0.061 0.000 1.635 145 R HN 0.658 nan 8.270 nan 0.000 0.560 146 E N 1.668 121.883 120.200 0.025 0.000 2.373 146 E HA 0.111 4.460 4.350 -0.001 0.000 0.267 146 E C -0.222 176.391 176.600 0.022 0.000 1.032 146 E CA 0.374 56.786 56.400 0.020 0.000 0.889 146 E CB 0.609 30.304 29.700 -0.009 0.000 0.984 146 E HN 0.048 nan 8.360 nan 0.000 0.425 147 R N 3.224 123.738 120.500 0.023 0.000 2.867 147 R HA 0.506 4.846 4.340 -0.001 0.000 0.268 147 R C -2.312 173.903 176.300 -0.142 0.000 1.014 147 R CA -2.206 53.861 56.100 -0.054 0.000 0.946 147 R CB 0.866 31.128 30.300 -0.064 0.000 1.208 147 R HN 0.408 nan 8.270 nan 0.000 0.477 148 P HA 0.103 nan 4.420 nan 0.000 0.275 148 P C 0.755 177.481 177.300 -0.956 0.000 1.270 148 P CA -0.124 62.533 63.100 -0.738 0.000 0.791 148 P CB 0.358 31.648 31.700 -0.684 0.000 1.089 149 G N -0.652 107.549 108.800 -0.997 0.000 2.559 149 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.216 149 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.216 149 G C 0.849 175.703 174.900 -0.076 0.000 1.126 149 G CA 0.452 45.295 45.100 -0.428 0.000 0.778 149 G HN 0.628 nan 8.290 nan 0.000 0.543 150 Y N -0.301 119.973 120.300 -0.044 0.000 2.632 150 Y HA 0.342 4.892 4.550 -0.001 0.000 0.301 150 Y C 0.791 176.727 175.900 0.059 0.000 1.172 150 Y CA -0.458 57.643 58.100 0.003 0.000 1.328 150 Y CB -0.105 38.345 38.460 -0.018 0.000 1.016 150 Y HN 0.200 nan 8.280 nan 0.000 0.529 151 E N 0.312 120.461 120.200 -0.085 0.000 3.167 151 E HA 0.110 4.460 4.350 -0.001 0.000 0.212 151 E C -0.198 176.477 176.600 0.125 0.000 1.143 151 E CA -0.443 56.002 56.400 0.075 0.000 1.002 151 E CB -0.091 29.617 29.700 0.013 0.000 1.315 151 E HN 0.283 nan 8.360 nan 0.000 0.422 152 F N 0.400 120.352 119.950 0.002 0.000 2.171 152 F HA -0.100 4.426 4.527 -0.001 0.000 0.300 152 F C 1.133 176.916 175.800 -0.029 0.000 1.090 152 F CA 1.197 59.147 58.000 -0.084 0.000 1.293 152 F CB 0.107 38.961 39.000 -0.243 0.000 1.013 152 F HN 0.315 nan 8.300 nan 0.000 0.486 153 F N -0.468 119.605 119.950 0.206 0.000 2.811 153 F HA 0.074 4.601 4.527 -0.000 0.000 0.301 153 F C 1.488 177.260 175.800 -0.047 0.000 1.151 153 F CA 0.385 58.382 58.000 -0.006 0.000 1.412 153 F CB -0.369 38.599 39.000 -0.054 0.000 1.113 153 F HN -0.108 nan 8.300 nan 0.000 0.579 154 L N -1.181 120.122 121.223 0.133 0.000 2.667 154 L HA 0.122 4.462 4.340 -0.001 0.000 0.232 154 L C 0.395 177.323 176.870 0.097 0.000 1.138 154 L CA 0.074 54.970 54.840 0.093 0.000 0.921 154 L CB -0.168 41.940 42.059 0.082 0.000 1.180 154 L HN 0.155 nan 8.230 nan 0.000 0.487 155 H N 1.253 120.300 119.070 -0.038 0.000 2.459 155 H HA 0.161 4.716 4.556 -0.001 0.000 0.332 155 H C -0.080 175.239 175.328 -0.015 0.000 1.094 155 H CA -0.382 55.614 56.048 -0.086 0.000 1.224 155 H CB 1.396 31.047 29.762 -0.185 0.000 1.449 155 H HN 0.150 nan 8.280 nan 0.000 0.484 156 N N 2.906 121.345 118.700 -0.436 0.000 2.235 156 N HA -0.021 4.718 4.740 -0.001 0.000 0.231 156 N C -0.762 174.426 175.510 -0.538 0.000 1.177 156 N CA -0.366 52.466 53.050 -0.363 0.000 0.874 156 N CB 0.400 38.744 38.487 -0.239 0.000 1.097 156 N HN 0.447 nan 8.380 nan 0.000 0.518 157 D N 0.454 120.304 120.400 -0.917 0.000 2.358 157 D HA 0.083 4.723 4.640 -0.001 0.000 0.224 157 D C 0.369 176.364 176.300 -0.508 0.000 1.123 157 D CA 0.071 53.718 54.000 -0.589 0.000 0.833 157 D CB 0.875 41.467 40.800 -0.347 0.000 0.946 157 D HN 0.331 nan 8.370 nan 0.000 0.505 158 V N -1.727 117.799 119.914 -0.645 0.000 2.919 158 V HA 0.516 4.635 4.120 -0.001 0.000 0.316 158 V C -0.026 175.659 176.094 -0.683 0.000 1.077 158 V CA -1.274 60.670 62.300 -0.593 0.000 0.977 158 V CB 2.077 33.503 31.823 -0.662 0.000 1.039 158 V HN -0.230 nan 8.190 nan 0.000 0.441 159 N N 1.687 120.062 118.700 -0.542 0.000 2.402 159 N HA 0.228 4.968 4.740 -0.001 0.000 0.252 159 N C 0.014 175.283 175.510 -0.401 0.000 1.118 159 N CA -0.310 52.498 53.050 -0.403 0.000 0.945 159 N CB 0.285 38.644 38.487 -0.214 0.000 1.147 159 N HN 0.884 nan 8.380 nan 0.000 0.495 160 W N 2.137 123.389 121.300 -0.081 0.000 2.961 160 W HA 0.069 4.729 4.660 -0.000 0.000 0.240 160 W C 1.394 177.963 176.519 0.085 0.000 1.305 160 W CA -0.390 56.949 57.345 -0.011 0.000 1.465 160 W CB 0.159 29.600 29.460 -0.033 0.000 1.135 160 W HN 0.561 nan 8.180 nan 0.000 0.688 161 c N 1.020 119.768 118.600 0.245 0.000 2.576 161 c HA -0.070 4.500 4.570 -0.001 0.000 0.267 161 c C 2.649 176.826 174.090 0.144 0.000 1.364 161 c CA 0.351 56.813 56.329 0.223 0.000 1.723 161 c CB -1.840 40.816 42.510 0.244 0.000 1.778 161 c HN 0.511 nan 8.230 nan 0.000 0.572 162 M N 0.269 119.918 119.600 0.082 0.000 2.346 162 M HA -0.036 4.443 4.480 -0.001 0.000 0.263 162 M C 1.639 177.988 176.300 0.080 0.000 1.064 162 M CA 2.292 57.613 55.300 0.036 0.000 1.083 162 M CB -0.378 32.192 32.600 -0.050 0.000 1.399 162 M HN 0.209 nan 8.290 nan 0.000 0.435 163 A N 0.419 123.319 122.820 0.133 0.000 2.430 163 A HA 0.315 4.635 4.320 -0.001 0.000 0.243 163 A C 0.268 177.924 177.584 0.120 0.000 1.254 163 A CA -0.579 51.536 52.037 0.131 0.000 0.914 163 A CB -0.283 18.820 19.000 0.172 0.000 0.998 163 A HN 0.553 nan 8.150 nan 0.000 0.515 164 N N 0.100 118.873 118.700 0.121 0.000 2.399 164 N HA 0.007 4.747 4.740 -0.001 0.000 0.250 164 N C 0.820 176.376 175.510 0.077 0.000 1.272 164 N CA 0.049 53.161 53.050 0.105 0.000 0.928 164 N CB 0.724 39.279 38.487 0.114 0.000 1.158 164 N HN 0.488 nan 8.380 nan 0.000 0.463 165 E N 0.661 120.899 120.200 0.064 0.000 2.097 165 E HA -0.203 4.147 4.350 -0.001 0.000 0.196 165 E C 0.068 176.695 176.600 0.044 0.000 1.000 165 E CA 1.120 57.549 56.400 0.048 0.000 0.804 165 E CB 0.207 29.930 29.700 0.038 0.000 0.740 165 E HN 0.411 nan 8.360 nan 0.000 0.454 166 N N -0.546 118.182 118.700 0.048 0.000 2.399 166 N HA 0.034 4.774 4.740 -0.001 0.000 0.284 166 N C -0.332 175.218 175.510 0.067 0.000 1.025 166 N CA 0.052 53.130 53.050 0.047 0.000 0.885 166 N CB 1.765 40.271 38.487 0.032 0.000 1.339 166 N HN 0.008 nan 8.380 nan 0.000 0.487 167 S N 0.963 116.705 115.700 0.070 0.000 2.593 167 S HA 0.032 4.502 4.470 -0.001 0.000 0.217 167 S C 0.515 175.186 174.600 0.118 0.000 0.966 167 S CA -0.197 58.058 58.200 0.092 0.000 0.914 167 S CB -0.314 62.927 63.200 0.069 0.000 0.776 167 S HN 0.474 nan 8.310 nan 0.000 0.523 168 T N 3.742 118.358 114.554 0.104 0.000 2.902 168 T HA 0.213 4.563 4.350 -0.001 0.000 0.301 168 T C -0.522 174.292 174.700 0.190 0.000 1.012 168 T CA -0.097 62.081 62.100 0.129 0.000 1.151 168 T CB -0.113 68.804 68.868 0.082 0.000 0.946 168 T HN 0.382 nan 8.240 nan 0.000 0.542 169 F N 3.587 123.596 119.950 0.099 0.000 2.420 169 F HA 0.347 4.874 4.527 -0.001 0.000 0.352 169 F C 0.897 176.826 175.800 0.215 0.000 1.108 169 F CA -0.604 57.477 58.000 0.135 0.000 1.162 169 F CB 0.800 39.856 39.000 0.093 0.000 1.118 169 F HN 0.717 nan 8.300 nan 0.000 0.510 170 H N 4.924 123.553 119.070 -0.735 0.000 2.367 170 H HA 0.296 4.852 4.556 -0.001 0.000 0.304 170 H C -0.078 174.809 175.328 -0.735 0.000 1.023 170 H CA 1.140 56.852 56.048 -0.559 0.000 1.342 170 H CB 0.440 30.042 29.762 -0.266 0.000 1.486 170 H HN 0.717 nan 8.280 nan 0.000 0.596 171 c N -1.748 116.326 118.600 -0.877 0.000 3.295 171 c HA 0.723 5.293 4.570 -0.001 0.000 0.341 171 c C -0.814 173.227 174.090 -0.081 0.000 1.418 171 c CA -0.686 55.367 56.329 -0.460 0.000 1.240 171 c CB 1.394 43.710 42.510 -0.324 0.000 1.562 171 c HN 0.393 nan 8.230 nan 0.000 0.457 172 T N 1.925 116.564 114.554 0.141 0.000 2.841 172 T HA 0.758 5.107 4.350 -0.001 0.000 0.283 172 T C 0.175 174.963 174.700 0.147 0.000 1.000 172 T CA -0.026 62.213 62.100 0.231 0.000 0.977 172 T CB 1.604 70.617 68.868 0.241 0.000 0.979 172 T HN 1.168 nan 8.240 nan 0.000 0.446 173 T N -0.459 114.209 114.554 0.190 0.000 2.936 173 T HA 0.697 5.046 4.350 -0.001 0.000 0.282 173 T C -0.281 174.550 174.700 0.218 0.000 1.003 173 T CA -0.847 61.350 62.100 0.162 0.000 1.005 173 T CB 1.224 70.167 68.868 0.126 0.000 1.097 173 T HN 0.327 nan 8.240 nan 0.000 0.532 174 S N 0.937 116.729 115.700 0.152 0.000 2.539 174 S HA 0.483 4.953 4.470 -0.001 0.000 0.235 174 S C -0.728 173.815 174.600 -0.096 0.000 1.326 174 S CA -0.732 57.487 58.200 0.032 0.000 1.183 174 S CB 0.746 64.120 63.200 0.289 0.000 1.073 174 S HN 0.692 nan 8.310 nan 0.000 0.480 175 V N 3.938 123.760 119.914 -0.153 0.000 2.370 175 V HA 0.393 4.512 4.120 -0.001 0.000 0.279 175 V C 0.128 176.144 176.094 -0.130 0.000 1.029 175 V CA -0.779 61.468 62.300 -0.089 0.000 0.870 175 V CB 1.445 33.265 31.823 -0.005 0.000 0.984 175 V HN 0.781 nan 8.190 nan 0.000 0.451 176 L N 5.317 126.477 121.223 -0.106 0.000 2.361 176 L HA 0.222 4.561 4.340 -0.001 0.000 0.278 176 L C 0.857 177.719 176.870 -0.012 0.000 1.113 176 L CA 0.330 55.126 54.840 -0.072 0.000 0.849 176 L CB 1.217 43.228 42.059 -0.080 0.000 1.155 176 L HN 0.565 nan 8.230 nan 0.000 0.452 177 V N 4.436 124.361 119.914 0.019 0.000 2.436 177 V HA 0.460 4.580 4.120 -0.001 0.000 0.240 177 V C 1.024 177.163 176.094 0.076 0.000 1.040 177 V CA 0.918 63.237 62.300 0.032 0.000 1.052 177 V CB -0.149 31.683 31.823 0.015 0.000 0.707 177 V HN 0.986 nan 8.190 nan 0.000 0.469 178 G N -1.349 107.538 108.800 0.146 0.000 2.323 178 G HA2 0.354 4.314 3.960 -0.001 0.000 0.291 178 G HA3 0.354 4.314 3.960 -0.001 0.000 0.291 178 G C -1.359 173.663 174.900 0.204 0.000 1.278 178 G CA -0.802 44.408 45.100 0.183 0.000 0.860 178 G HN 0.102 nan 8.290 nan 0.000 0.504 179 L N 0.000 121.250 121.223 0.045 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 179 L CA 0.000 54.731 54.840 -0.181 0.000 0.813 179 L CB 0.000 41.934 42.059 -0.208 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502