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 3ex7_1_G DATA FIRST_RESID 64 DATA SEQUENCE PGPQRSVEGW ILFVTGVHEE ATEEDIHDKF AEYGEIKNIH LNLDRRTGYL DATA SEQUENCE KGYTLVEYET YKEAQAAMEG LNGQDLMGQP ISVDWCFVRG P 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 64 P HA 0.000 nan 4.420 nan 0.000 0.216 64 P C 0.000 177.312 177.300 0.020 0.000 1.155 64 P CA 0.000 63.127 63.100 0.044 0.000 0.800 64 P CB 0.000 31.726 31.700 0.044 0.000 0.726 65 G N 2.423 111.220 108.800 -0.004 0.000 3.110 65 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.506 65 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.506 65 G C -2.908 171.947 174.900 -0.076 0.000 1.077 65 G CA -0.782 44.289 45.100 -0.048 0.000 0.960 65 G HN 0.247 nan 8.290 nan 0.000 0.434 66 P HA 0.224 nan 4.420 nan 0.000 0.266 66 P C 0.019 177.369 177.300 0.083 0.000 1.193 66 P CA 0.172 63.104 63.100 -0.282 0.000 0.770 66 P CB 0.722 31.754 31.700 -1.112 0.000 0.836 67 Q N 2.192 122.085 119.800 0.155 0.000 2.307 67 Q HA 0.270 4.610 4.340 -0.000 0.000 0.262 67 Q C -0.469 175.440 176.000 -0.152 0.000 0.961 67 Q CA -0.612 55.224 55.803 0.057 0.000 0.882 67 Q CB 0.814 29.599 28.738 0.079 0.000 1.264 67 Q HN 0.208 nan 8.270 nan 0.000 0.446 68 R N 2.843 122.990 120.500 -0.588 0.000 2.442 68 R HA 0.315 4.655 4.340 -0.000 0.000 0.291 68 R C -0.413 175.514 176.300 -0.622 0.000 1.069 68 R CA 0.080 55.483 56.100 -1.161 0.000 1.022 68 R CB 0.518 30.027 30.300 -1.319 0.000 0.976 68 R HN 0.823 nan 8.270 nan 0.000 0.443 69 S N 2.061 117.433 115.700 -0.546 0.000 2.596 69 S HA -0.032 4.438 4.470 -0.000 0.000 0.262 69 S C 1.362 175.764 174.600 -0.330 0.000 1.218 69 S CA -0.398 57.550 58.200 -0.421 0.000 0.998 69 S CB 0.977 63.992 63.200 -0.308 0.000 1.060 69 S HN 0.613 nan 8.310 nan 0.000 0.552 70 V N 0.742 120.513 119.914 -0.239 0.000 2.255 70 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 70 V C 0.968 176.979 176.094 -0.137 0.000 1.051 70 V CA 2.045 64.245 62.300 -0.167 0.000 1.018 70 V CB -0.431 31.321 31.823 -0.119 0.000 0.641 70 V HN 0.835 nan 8.190 nan 0.000 0.445 71 E N -0.959 119.173 120.200 -0.114 0.000 2.968 71 E HA 0.484 4.834 4.350 -0.000 0.000 0.202 71 E C 0.183 176.757 176.600 -0.045 0.000 0.979 71 E CA 0.442 56.802 56.400 -0.067 0.000 1.192 71 E CB 0.982 30.664 29.700 -0.030 0.000 1.059 71 E HN 0.696 nan 8.360 nan 0.000 0.470 72 G N 0.651 109.376 108.800 -0.124 0.000 2.336 72 G HA2 0.204 4.164 3.960 -0.000 0.000 0.286 72 G HA3 0.204 4.164 3.960 -0.000 0.000 0.286 72 G C -2.171 172.604 174.900 -0.209 0.000 1.269 72 G CA -1.091 43.979 45.100 -0.049 0.000 0.873 72 G HN 0.074 nan 8.290 nan 0.000 0.494 73 W N 0.752 122.176 121.300 0.206 0.000 2.411 73 W HA 0.701 5.361 4.660 -0.000 0.000 0.317 73 W C -0.089 176.624 176.519 0.324 0.000 1.030 73 W CA -0.717 56.809 57.345 0.301 0.000 1.239 73 W CB 1.518 31.218 29.460 0.399 0.000 1.304 73 W HN 0.234 nan 8.180 nan 0.000 0.437 74 I N 4.838 125.723 120.570 0.525 0.000 2.385 74 I HA 0.351 4.521 4.170 -0.000 0.000 0.294 74 I C -0.206 176.191 176.117 0.465 0.000 0.988 74 I CA -0.987 60.573 61.300 0.434 0.000 1.265 74 I CB 0.997 39.274 38.000 0.462 0.000 1.388 74 I HN 0.291 nan 8.210 nan 0.000 0.480 75 L N 6.090 127.495 121.223 0.302 0.000 2.294 75 L HA 0.354 4.694 4.340 -0.000 0.000 0.283 75 L C -0.418 176.582 176.870 0.218 0.000 1.015 75 L CA -0.658 54.311 54.840 0.215 0.000 0.831 75 L CB 1.516 43.652 42.059 0.127 0.000 1.217 75 L HN 0.370 nan 8.230 nan 0.000 0.420 76 F N 4.587 124.571 119.950 0.057 0.000 2.504 76 F HA 0.281 4.808 4.527 -0.000 0.000 0.369 76 F C -0.046 175.780 175.800 0.043 0.000 1.082 76 F CA -0.296 57.725 58.000 0.034 0.000 1.216 76 F CB 0.900 39.885 39.000 -0.025 0.000 1.108 76 F HN 0.035 nan 8.300 nan 0.000 0.554 77 V N 6.193 125.867 119.914 -0.400 0.000 2.325 77 V HA 0.244 4.364 4.120 -0.000 0.000 0.280 77 V C 0.113 175.938 176.094 -0.450 0.000 1.016 77 V CA -0.670 61.459 62.300 -0.284 0.000 0.818 77 V CB 1.041 32.824 31.823 -0.067 0.000 1.019 77 V HN 0.863 nan 8.190 nan 0.000 0.434 78 T N 2.905 117.206 114.554 -0.421 0.000 2.934 78 T HA 0.594 4.944 4.350 -0.000 0.000 0.283 78 T C 1.008 175.638 174.700 -0.116 0.000 1.005 78 T CA 0.904 62.826 62.100 -0.298 0.000 1.041 78 T CB 1.201 69.930 68.868 -0.230 0.000 1.042 78 T HN 1.718 nan 8.240 nan 0.000 0.505 79 G N 1.679 110.442 108.800 -0.060 0.000 2.160 79 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.244 79 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.244 79 G C 0.019 174.910 174.900 -0.014 0.000 1.022 79 G CA 0.068 45.150 45.100 -0.030 0.000 0.741 79 G HN 0.915 nan 8.290 nan 0.000 0.508 80 V N 1.363 121.268 119.914 -0.014 0.000 2.834 80 V HA 0.336 4.456 4.120 -0.000 0.000 0.301 80 V C 1.424 177.539 176.094 0.034 0.000 1.066 80 V CA -0.976 61.335 62.300 0.020 0.000 1.052 80 V CB 1.423 33.246 31.823 0.000 0.000 1.021 80 V HN 0.477 nan 8.190 nan 0.000 0.480 81 H N 2.455 121.515 119.070 -0.016 0.000 2.929 81 H HA 0.002 4.558 4.556 -0.000 0.000 0.358 81 H C 1.076 176.387 175.328 -0.028 0.000 1.111 81 H CA 0.971 57.006 56.048 -0.022 0.000 1.409 81 H CB 0.962 30.714 29.762 -0.017 0.000 1.373 81 H HN 0.909 nan 8.280 nan 0.000 0.610 82 E N 2.240 122.162 120.200 -0.462 0.000 2.170 82 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 82 E C 0.200 176.815 176.600 0.023 0.000 0.981 82 E CA 0.585 56.857 56.400 -0.212 0.000 0.830 82 E CB 0.261 29.753 29.700 -0.346 0.000 0.775 82 E HN 0.726 nan 8.360 nan 0.000 0.470 83 E N 0.446 120.816 120.200 0.283 0.000 2.585 83 E HA 0.278 4.628 4.350 -0.000 0.000 0.206 83 E C -0.599 176.137 176.600 0.227 0.000 1.007 83 E CA -0.463 56.094 56.400 0.262 0.000 1.028 83 E CB 1.299 31.104 29.700 0.175 0.000 1.087 83 E HN 0.179 nan 8.360 nan 0.000 0.455 84 A N 1.285 124.264 122.820 0.265 0.000 2.287 84 A HA 0.451 4.771 4.320 -0.000 0.000 0.273 84 A C 0.671 178.291 177.584 0.060 0.000 1.091 84 A CA -0.315 51.765 52.037 0.073 0.000 0.817 84 A CB 0.466 19.518 19.000 0.087 0.000 1.069 84 A HN 0.188 nan 8.150 nan 0.000 0.492 85 T N -2.246 112.326 114.554 0.030 0.000 2.938 85 T HA 0.438 4.788 4.350 -0.000 0.000 0.285 85 T C 0.675 175.394 174.700 0.031 0.000 1.028 85 T CA -0.016 62.102 62.100 0.030 0.000 1.005 85 T CB 1.341 70.221 68.868 0.020 0.000 1.157 85 T HN 0.664 nan 8.240 nan 0.000 0.550 86 E N -0.315 119.898 120.200 0.022 0.000 2.274 86 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 86 E C 1.843 178.475 176.600 0.054 0.000 0.996 86 E CA 0.703 57.118 56.400 0.025 0.000 0.840 86 E CB 0.065 29.769 29.700 0.007 0.000 0.772 86 E HN 0.822 nan 8.360 nan 0.000 0.491 87 E N 0.686 120.909 120.200 0.037 0.000 2.051 87 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 87 E C 1.260 177.922 176.600 0.103 0.000 0.991 87 E CA 1.562 57.990 56.400 0.047 0.000 0.799 87 E CB 0.020 29.728 29.700 0.013 0.000 0.748 87 E HN 0.224 nan 8.360 nan 0.000 0.449 88 D N 1.236 121.681 120.400 0.075 0.000 2.087 88 D HA -0.195 4.445 4.640 -0.000 0.000 0.192 88 D C 2.138 178.524 176.300 0.145 0.000 0.993 88 D CA 1.159 55.208 54.000 0.081 0.000 0.828 88 D CB -0.373 40.448 40.800 0.036 0.000 0.968 88 D HN 0.270 nan 8.370 nan 0.000 0.448 89 I N 1.153 121.814 120.570 0.151 0.000 2.145 89 I HA -0.295 3.875 4.170 -0.000 0.000 0.244 89 I C 2.395 178.708 176.117 0.327 0.000 1.075 89 I CA 1.439 62.877 61.300 0.229 0.000 1.332 89 I CB -1.498 36.535 38.000 0.056 0.000 1.033 89 I HN 0.249 nan 8.210 nan 0.000 0.410 90 H N 1.560 120.706 119.070 0.127 0.000 2.290 90 H HA -0.184 4.372 4.556 -0.000 0.000 0.298 90 H C 1.756 177.193 175.328 0.181 0.000 1.087 90 H CA 2.188 58.313 56.048 0.129 0.000 1.291 90 H CB 0.087 29.883 29.762 0.057 0.000 1.369 90 H HN 0.318 nan 8.280 nan 0.000 0.492 91 D N 0.628 121.198 120.400 0.284 0.000 2.133 91 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 91 D C 2.213 178.596 176.300 0.139 0.000 0.997 91 D CA 1.090 55.206 54.000 0.195 0.000 0.840 91 D CB -0.236 40.647 40.800 0.138 0.000 0.947 91 D HN 0.205 nan 8.370 nan 0.000 0.452 92 K N -0.734 119.752 120.400 0.143 0.000 2.283 92 K HA 0.005 4.325 4.320 -0.000 0.000 0.202 92 K C 1.439 177.995 176.600 -0.073 0.000 1.048 92 K CA 0.580 56.882 56.287 0.025 0.000 0.948 92 K CB -0.116 32.369 32.500 -0.026 0.000 0.742 92 K HN 0.116 nan 8.250 nan 0.000 0.458 93 F N -1.540 118.435 119.950 0.042 0.000 2.717 93 F HA 0.304 4.831 4.527 -0.000 0.000 0.297 93 F C 1.802 177.703 175.800 0.168 0.000 1.113 93 F CA 0.206 58.251 58.000 0.076 0.000 1.319 93 F CB 0.013 39.017 39.000 0.007 0.000 1.097 93 F HN -0.062 nan 8.300 nan 0.000 0.595 94 A N 0.030 122.933 122.820 0.138 0.000 1.972 94 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 94 A C 2.109 179.777 177.584 0.141 0.000 1.169 94 A CA 1.779 53.826 52.037 0.017 0.000 0.635 94 A CB -0.719 18.220 19.000 -0.102 0.000 0.810 94 A HN 0.428 nan 8.150 nan 0.000 0.446 95 E N -1.259 119.034 120.200 0.154 0.000 2.209 95 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 95 E C 0.526 177.055 176.600 -0.118 0.000 0.993 95 E CA 1.203 57.586 56.400 -0.029 0.000 0.819 95 E CB -0.148 29.441 29.700 -0.185 0.000 0.745 95 E HN 0.782 nan 8.360 nan 0.000 0.477 96 Y N -0.558 119.725 120.300 -0.028 0.000 2.532 96 Y HA 0.404 4.954 4.550 -0.000 0.000 0.283 96 Y C 0.773 176.585 175.900 -0.147 0.000 1.181 96 Y CA 0.300 58.324 58.100 -0.126 0.000 1.256 96 Y CB 1.053 39.372 38.460 -0.236 0.000 1.112 96 Y HN 0.126 nan 8.280 nan 0.000 0.521 97 G N -0.009 108.881 108.800 0.151 0.000 2.369 97 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.295 97 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.295 97 G C -1.628 173.441 174.900 0.282 0.000 1.298 97 G CA -1.196 44.014 45.100 0.183 0.000 0.940 97 G HN 0.005 nan 8.290 nan 0.000 0.536 98 E N 0.049 120.402 120.200 0.255 0.000 2.194 98 E HA 0.450 4.800 4.350 -0.000 0.000 0.284 98 E C 0.251 176.959 176.600 0.181 0.000 1.035 98 E CA -0.582 55.934 56.400 0.193 0.000 0.836 98 E CB 0.401 30.187 29.700 0.142 0.000 1.070 98 E HN 0.389 nan 8.360 nan 0.000 0.401 99 I N 5.453 126.061 120.570 0.063 0.000 2.471 99 I HA 0.022 4.192 4.170 -0.000 0.000 0.286 99 I C 1.220 177.308 176.117 -0.047 0.000 1.079 99 I CA -0.365 60.859 61.300 -0.127 0.000 1.398 99 I CB 0.854 38.735 38.000 -0.199 0.000 1.403 99 I HN 0.438 nan 8.210 nan 0.000 0.530 100 K N 3.408 123.753 120.400 -0.091 0.000 2.244 100 K HA 0.212 4.531 4.320 -0.000 0.000 0.200 100 K C 0.304 176.858 176.600 -0.076 0.000 1.052 100 K CA 0.612 56.874 56.287 -0.040 0.000 0.980 100 K CB -0.035 32.462 32.500 -0.004 0.000 0.838 100 K HN 0.527 nan 8.250 nan 0.000 0.481 101 N N -0.232 118.384 118.700 -0.139 0.000 2.484 101 N HA 0.415 5.155 4.740 -0.000 0.000 0.269 101 N C -1.709 173.660 175.510 -0.235 0.000 1.237 101 N CA -0.483 52.458 53.050 -0.182 0.000 0.838 101 N CB 1.888 40.253 38.487 -0.204 0.000 1.593 101 N HN -0.158 nan 8.380 nan 0.000 0.485 102 I N 1.579 121.997 120.570 -0.253 0.000 2.586 102 I HA 0.190 4.360 4.170 -0.000 0.000 0.288 102 I C -1.010 174.999 176.117 -0.181 0.000 1.147 102 I CA -0.498 60.673 61.300 -0.215 0.000 1.047 102 I CB 1.929 39.846 38.000 -0.138 0.000 1.244 102 I HN 0.443 nan 8.210 nan 0.000 0.429 103 H N 6.494 125.548 119.070 -0.028 0.000 2.661 103 H HA 0.408 4.964 4.556 -0.000 0.000 0.290 103 H C -0.309 174.987 175.328 -0.052 0.000 1.082 103 H CA -0.521 55.526 56.048 -0.003 0.000 1.234 103 H CB 1.429 31.233 29.762 0.069 0.000 1.387 103 H HN 0.388 nan 8.280 nan 0.000 0.476 104 L N 3.886 125.141 121.223 0.054 0.000 2.783 104 L HA 0.150 4.490 4.340 -0.000 0.000 0.235 104 L C -0.078 176.735 176.870 -0.096 0.000 1.260 104 L CA -0.599 54.208 54.840 -0.056 0.000 1.184 104 L CB -0.515 41.523 42.059 -0.035 0.000 1.472 104 L HN 0.662 nan 8.230 nan 0.000 0.426 105 N N 1.627 120.231 118.700 -0.161 0.000 2.294 105 N HA 0.070 4.810 4.740 -0.000 0.000 0.248 105 N C -0.170 175.243 175.510 -0.161 0.000 1.242 105 N CA 0.536 53.494 53.050 -0.153 0.000 0.848 105 N CB 0.851 39.258 38.487 -0.132 0.000 1.084 105 N HN 0.313 nan 8.380 nan 0.000 0.457 106 L N 0.551 121.731 121.223 -0.072 0.000 2.375 106 L HA 0.255 4.595 4.340 -0.000 0.000 0.268 106 L C 0.818 177.680 176.870 -0.014 0.000 1.058 106 L CA -0.905 53.910 54.840 -0.043 0.000 0.803 106 L CB 0.795 42.836 42.059 -0.031 0.000 1.212 106 L HN 0.408 nan 8.230 nan 0.000 0.451 107 D N 1.299 121.703 120.400 0.008 0.000 2.383 107 D HA 0.013 4.653 4.640 -0.000 0.000 0.252 107 D C 0.903 177.211 176.300 0.014 0.000 1.166 107 D CA -0.153 53.866 54.000 0.031 0.000 0.879 107 D CB 1.060 41.892 40.800 0.053 0.000 1.164 107 D HN 0.328 nan 8.370 nan 0.000 0.462 108 R N 3.309 123.821 120.500 0.021 0.000 2.241 108 R HA -0.135 4.205 4.340 -0.000 0.000 0.224 108 R C 1.738 178.037 176.300 -0.001 0.000 1.101 108 R CA 0.965 57.070 56.100 0.008 0.000 0.995 108 R CB -0.099 30.210 30.300 0.015 0.000 0.870 108 R HN 0.634 nan 8.270 nan 0.000 0.463 109 R N -0.696 119.806 120.500 0.005 0.000 2.098 109 R HA 0.061 4.401 4.340 -0.000 0.000 0.203 109 R C 2.043 178.335 176.300 -0.013 0.000 1.166 109 R CA 0.978 57.078 56.100 -0.001 0.000 1.090 109 R CB -0.951 29.355 30.300 0.012 0.000 0.992 109 R HN 0.042 nan 8.270 nan 0.000 0.477 110 T N -2.463 112.096 114.554 0.008 0.000 2.915 110 T HA 0.129 4.479 4.350 -0.000 0.000 0.269 110 T C 1.737 176.354 174.700 -0.138 0.000 1.071 110 T CA 1.101 63.208 62.100 0.011 0.000 1.132 110 T CB -0.216 68.739 68.868 0.144 0.000 0.878 110 T HN 0.659 nan 8.240 nan 0.000 0.479 111 G N 0.141 108.868 108.800 -0.121 0.000 2.253 111 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 111 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 111 G C 0.035 174.797 174.900 -0.230 0.000 0.998 111 G CA 0.254 45.230 45.100 -0.206 0.000 0.621 111 G HN 0.628 nan 8.290 nan 0.000 0.524 112 Y N 0.451 120.746 120.300 -0.008 0.000 2.289 112 Y HA 0.646 5.196 4.550 -0.000 0.000 0.332 112 Y C 1.640 177.525 175.900 -0.025 0.000 1.324 112 Y CA -0.927 57.167 58.100 -0.011 0.000 1.478 112 Y CB 0.215 38.669 38.460 -0.010 0.000 1.378 112 Y HN 0.168 nan 8.280 nan 0.000 0.558 113 L N 1.550 122.870 121.223 0.162 0.000 2.499 113 L HA 0.004 4.344 4.340 -0.000 0.000 0.281 113 L C 0.445 177.317 176.870 0.005 0.000 1.234 113 L CA -0.069 54.791 54.840 0.032 0.000 0.839 113 L CB 0.200 42.266 42.059 0.013 0.000 1.104 113 L HN 0.563 nan 8.230 nan 0.000 0.500 114 K N 1.044 121.400 120.400 -0.074 0.000 2.318 114 K HA 0.230 4.550 4.320 -0.000 0.000 0.243 114 K C 0.907 177.481 176.600 -0.043 0.000 1.047 114 K CA 0.351 56.619 56.287 -0.032 0.000 0.937 114 K CB 0.571 33.066 32.500 -0.009 0.000 1.225 114 K HN 0.569 nan 8.250 nan 0.000 0.506 115 G N -0.191 108.664 108.800 0.093 0.000 3.262 115 G HA2 0.127 4.087 3.960 -0.000 0.000 0.228 115 G HA3 0.127 4.087 3.960 -0.000 0.000 0.228 115 G C -0.650 174.314 174.900 0.107 0.000 1.197 115 G CA 0.507 45.657 45.100 0.083 0.000 0.819 115 G HN 0.519 nan 8.290 nan 0.000 0.531 116 Y N -2.877 117.389 120.300 -0.056 0.000 2.715 116 Y HA 0.824 5.374 4.550 -0.000 0.000 0.331 116 Y C -0.718 175.128 175.900 -0.089 0.000 1.197 116 Y CA -1.475 56.521 58.100 -0.174 0.000 1.079 116 Y CB 1.429 39.770 38.460 -0.198 0.000 1.298 116 Y HN -0.065 nan 8.280 nan 0.000 0.477 117 T N 2.381 116.921 114.554 -0.023 0.000 3.579 117 T HA 0.392 4.742 4.350 -0.000 0.000 0.360 117 T C -2.065 172.672 174.700 0.061 0.000 1.285 117 T CA -0.698 61.386 62.100 -0.027 0.000 1.127 117 T CB 0.587 69.384 68.868 -0.117 0.000 1.244 117 T HN 0.688 nan 8.240 nan 0.000 0.476 118 L N 4.655 125.990 121.223 0.186 0.000 2.350 118 L HA 0.725 5.064 4.340 -0.000 0.000 0.275 118 L C 0.005 176.842 176.870 -0.055 0.000 1.099 118 L CA -0.554 54.393 54.840 0.179 0.000 0.808 118 L CB 1.275 43.527 42.059 0.322 0.000 1.149 118 L HN 0.459 nan 8.230 nan 0.000 0.442 119 V N 2.475 122.319 119.914 -0.117 0.000 2.638 119 V HA 0.423 4.542 4.120 -0.000 0.000 0.306 119 V C -0.226 175.758 176.094 -0.184 0.000 1.052 119 V CA -0.758 61.359 62.300 -0.305 0.000 0.885 119 V CB 2.620 34.056 31.823 -0.644 0.000 0.999 119 V HN 0.812 nan 8.190 nan 0.000 0.424 120 E N 2.865 122.903 120.200 -0.271 0.000 2.212 120 E HA 0.661 5.011 4.350 -0.000 0.000 0.268 120 E C -1.950 174.474 176.600 -0.293 0.000 0.902 120 E CA -0.458 55.870 56.400 -0.120 0.000 0.779 120 E CB 2.004 31.681 29.700 -0.038 0.000 1.172 120 E HN 0.594 nan 8.360 nan 0.000 0.409 121 Y N 0.869 121.271 120.300 0.170 0.000 2.602 121 Y HA 0.161 4.711 4.550 -0.000 0.000 0.342 121 Y C 1.145 177.185 175.900 0.233 0.000 1.029 121 Y CA -0.726 57.477 58.100 0.173 0.000 1.080 121 Y CB 1.617 40.180 38.460 0.171 0.000 1.284 121 Y HN 0.666 nan 8.280 nan 0.000 0.485 122 E N 0.040 120.465 120.200 0.376 0.000 2.046 122 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 122 E C -0.318 176.541 176.600 0.432 0.000 0.982 122 E CA 1.248 57.832 56.400 0.307 0.000 0.800 122 E CB 0.247 30.075 29.700 0.214 0.000 0.756 122 E HN 0.718 nan 8.360 nan 0.000 0.449 123 T N -0.898 113.891 114.554 0.391 0.000 2.950 123 T HA 0.118 4.468 4.350 -0.000 0.000 0.288 123 T C 0.114 174.892 174.700 0.130 0.000 1.035 123 T CA -0.540 61.771 62.100 0.352 0.000 1.028 123 T CB 1.002 69.992 68.868 0.203 0.000 1.109 123 T HN 0.144 nan 8.240 nan 0.000 0.514 124 Y N 2.286 122.375 120.300 -0.351 0.000 2.114 124 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 124 Y C 2.557 178.298 175.900 -0.264 0.000 1.143 124 Y CA 2.108 59.736 58.100 -0.787 0.000 1.135 124 Y CB -0.167 37.758 38.460 -0.892 0.000 0.980 124 Y HN 0.708 nan 8.280 nan 0.000 0.499 125 K N 0.102 120.488 120.400 -0.023 0.000 2.211 125 K HA -0.233 4.087 4.320 -0.000 0.000 0.204 125 K C 1.631 178.134 176.600 -0.161 0.000 1.047 125 K CA 2.148 58.405 56.287 -0.050 0.000 0.935 125 K CB -0.385 32.138 32.500 0.038 0.000 0.728 125 K HN 0.488 nan 8.250 nan 0.000 0.452 126 E N 0.475 120.575 120.200 -0.166 0.000 2.072 126 E HA -0.100 4.249 4.350 -0.000 0.000 0.190 126 E C 2.117 178.391 176.600 -0.544 0.000 0.982 126 E CA 1.022 57.248 56.400 -0.290 0.000 0.803 126 E CB -0.073 29.507 29.700 -0.200 0.000 0.755 126 E HN 0.538 nan 8.360 nan 0.000 0.453 127 A N 1.060 123.652 122.820 -0.381 0.000 1.898 127 A HA -0.198 4.122 4.320 -0.000 0.000 0.214 127 A C 2.112 179.396 177.584 -0.500 0.000 1.183 127 A CA 1.182 53.032 52.037 -0.313 0.000 0.622 127 A CB -0.391 18.674 19.000 0.108 0.000 0.824 127 A HN 0.182 nan 8.150 nan 0.000 0.444 128 Q N -0.278 119.213 119.800 -0.515 0.000 2.096 128 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 128 Q C 2.162 177.982 176.000 -0.300 0.000 0.982 128 Q CA 1.755 57.281 55.803 -0.461 0.000 0.850 128 Q CB -0.327 28.152 28.738 -0.432 0.000 0.901 128 Q HN 0.592 nan 8.270 nan 0.000 0.422 129 A N 0.556 123.241 122.820 -0.226 0.000 1.930 129 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 129 A C 2.214 179.756 177.584 -0.070 0.000 1.175 129 A CA 1.559 53.549 52.037 -0.080 0.000 0.627 129 A CB -0.779 18.213 19.000 -0.014 0.000 0.815 129 A HN 0.543 nan 8.150 nan 0.000 0.443 130 A N -0.872 121.756 122.820 -0.319 0.000 2.066 130 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 130 A C 2.153 179.399 177.584 -0.563 0.000 1.157 130 A CA 1.542 53.128 52.037 -0.752 0.000 0.670 130 A CB -0.474 18.185 19.000 -0.568 0.000 0.804 130 A HN 0.648 nan 8.150 nan 0.000 0.453 131 M N -0.253 119.096 119.600 -0.418 0.000 2.081 131 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 131 M C 1.863 177.994 176.300 -0.281 0.000 1.075 131 M CA 2.150 57.218 55.300 -0.388 0.000 1.133 131 M CB -0.218 32.050 32.600 -0.552 0.000 1.330 131 M HN 0.479 nan 8.290 nan 0.000 0.414 132 E N -0.250 119.823 120.200 -0.213 0.000 2.072 132 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 132 E C 1.934 178.474 176.600 -0.100 0.000 0.985 132 E CA 1.119 57.445 56.400 -0.123 0.000 0.801 132 E CB -0.401 29.257 29.700 -0.071 0.000 0.750 132 E HN 0.748 nan 8.360 nan 0.000 0.452 133 G N 0.611 109.363 108.800 -0.080 0.000 2.448 133 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 133 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 133 G C 1.420 176.248 174.900 -0.120 0.000 1.135 133 G CA 0.347 45.471 45.100 0.039 0.000 0.784 133 G HN 0.089 nan 8.290 nan 0.000 0.543 134 L N -0.448 120.569 121.223 -0.342 0.000 2.731 134 L HA 0.280 4.620 4.340 -0.000 0.000 0.240 134 L C 0.488 177.206 176.870 -0.253 0.000 1.120 134 L CA -0.449 54.157 54.840 -0.390 0.000 0.913 134 L CB 0.245 41.853 42.059 -0.751 0.000 1.213 134 L HN -0.020 nan 8.230 nan 0.000 0.515 135 N N 1.034 119.615 118.700 -0.198 0.000 2.452 135 N HA 0.154 4.894 4.740 -0.000 0.000 0.266 135 N C 1.145 176.598 175.510 -0.096 0.000 1.209 135 N CA 1.375 54.343 53.050 -0.135 0.000 0.929 135 N CB 0.983 39.396 38.487 -0.123 0.000 1.063 135 N HN 0.317 nan 8.380 nan 0.000 0.472 136 G N 2.322 111.076 108.800 -0.077 0.000 2.267 136 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 136 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 136 G C 0.134 175.000 174.900 -0.056 0.000 0.998 136 G CA 0.089 45.156 45.100 -0.055 0.000 0.620 136 G HN 0.629 nan 8.290 nan 0.000 0.529 137 Q N 0.992 120.745 119.800 -0.078 0.000 2.479 137 Q HA 0.300 4.640 4.340 -0.000 0.000 0.267 137 Q C -0.037 175.929 176.000 -0.056 0.000 1.071 137 Q CA 0.486 56.244 55.803 -0.074 0.000 0.935 137 Q CB 0.410 29.082 28.738 -0.110 0.000 1.295 137 Q HN 0.581 nan 8.270 nan 0.000 0.476 138 D N 0.605 120.980 120.400 -0.041 0.000 2.249 138 D HA 0.348 4.987 4.640 -0.000 0.000 0.246 138 D C -1.237 175.051 176.300 -0.020 0.000 1.114 138 D CA -0.437 53.550 54.000 -0.023 0.000 0.854 138 D CB 0.465 41.255 40.800 -0.016 0.000 1.132 138 D HN 0.151 nan 8.370 nan 0.000 0.461 139 L N 5.365 126.587 121.223 -0.001 0.000 2.345 139 L HA 0.422 4.762 4.340 -0.000 0.000 0.274 139 L C -0.544 176.339 176.870 0.022 0.000 0.999 139 L CA -0.332 54.514 54.840 0.010 0.000 0.849 139 L CB 0.633 42.712 42.059 0.033 0.000 1.220 139 L HN 0.715 nan 8.230 nan 0.000 0.422 140 M N 4.884 124.472 119.600 -0.020 0.000 2.253 140 M HA -0.188 4.292 4.480 -0.000 0.000 0.195 140 M C 0.950 177.268 176.300 0.029 0.000 0.512 140 M CA 1.103 56.364 55.300 -0.066 0.000 0.442 140 M CB -1.934 30.507 32.600 -0.266 0.000 1.189 140 M HN 1.074 nan 8.290 nan 0.000 0.923 141 G N 1.144 109.960 108.800 0.027 0.000 2.324 141 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.292 141 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.292 141 G C -0.459 174.477 174.900 0.061 0.000 1.079 141 G CA 0.786 45.910 45.100 0.041 0.000 1.026 141 G HN 0.840 nan 8.290 nan 0.000 0.506 142 Q N -0.486 119.342 119.800 0.045 0.000 2.598 142 Q HA 0.326 4.666 4.340 -0.000 0.000 0.237 142 Q C -2.987 173.022 176.000 0.016 0.000 0.914 142 Q CA -1.384 54.439 55.803 0.034 0.000 1.065 142 Q CB 2.317 31.087 28.738 0.054 0.000 1.586 142 Q HN 0.192 nan 8.270 nan 0.000 0.484 143 P HA 0.123 nan 4.420 nan 0.000 0.267 143 P C -0.547 176.744 177.300 -0.015 0.000 1.205 143 P CA 0.299 63.391 63.100 -0.013 0.000 0.765 143 P CB 0.325 32.016 31.700 -0.015 0.000 0.828 144 I N -0.668 119.888 120.570 -0.024 0.000 2.569 144 I HA 0.532 4.702 4.170 -0.000 0.000 0.296 144 I C -0.511 175.579 176.117 -0.044 0.000 1.028 144 I CA -0.913 60.372 61.300 -0.025 0.000 1.082 144 I CB 2.355 40.354 38.000 -0.001 0.000 1.264 144 I HN 0.050 nan 8.210 nan 0.000 0.429 145 S N 4.010 119.680 115.700 -0.050 0.000 2.578 145 S HA 0.632 5.102 4.470 -0.000 0.000 0.283 145 S C -0.282 174.279 174.600 -0.064 0.000 1.195 145 S CA -0.622 57.544 58.200 -0.058 0.000 1.050 145 S CB 1.912 65.084 63.200 -0.047 0.000 1.012 145 S HN 0.502 nan 8.310 nan 0.000 0.511 146 V N 3.219 123.087 119.914 -0.077 0.000 2.380 146 V HA 0.376 4.496 4.120 -0.000 0.000 0.272 146 V C -0.727 175.277 176.094 -0.149 0.000 1.011 146 V CA -0.628 61.623 62.300 -0.082 0.000 0.826 146 V CB 1.041 32.804 31.823 -0.101 0.000 1.040 146 V HN 0.785 nan 8.190 nan 0.000 0.441 147 D N 1.577 121.921 120.400 -0.092 0.000 2.374 147 D HA 0.411 5.051 4.640 -0.000 0.000 0.239 147 D C -0.206 176.051 176.300 -0.072 0.000 0.991 147 D CA -0.424 53.507 54.000 -0.114 0.000 0.960 147 D CB 1.992 42.818 40.800 0.044 0.000 1.284 147 D HN 0.341 nan 8.370 nan 0.000 0.512 148 W N 0.113 121.491 121.300 0.130 0.000 2.226 148 W HA 0.016 4.676 4.660 -0.000 0.000 0.352 148 W C 1.724 178.328 176.519 0.142 0.000 1.277 148 W CA -0.565 56.885 57.345 0.174 0.000 1.305 148 W CB 0.298 29.873 29.460 0.192 0.000 1.193 148 W HN 0.308 nan 8.180 nan 0.000 0.596 149 C N 0.867 120.414 119.300 0.413 0.000 2.609 149 C HA 0.319 4.779 4.460 -0.000 0.000 0.305 149 C C 0.214 174.970 174.990 -0.390 0.000 1.319 149 C CA -0.091 58.912 59.018 -0.025 0.000 1.793 149 C CB -1.010 26.711 27.740 -0.033 0.000 2.260 149 C HN 0.410 nan 8.230 nan 0.000 0.535 150 F N 0.099 120.180 119.950 0.219 0.000 2.588 150 F HA 0.604 5.131 4.527 -0.000 0.000 0.314 150 F C -0.020 175.846 175.800 0.109 0.000 1.069 150 F CA -0.768 57.301 58.000 0.113 0.000 0.931 150 F CB 1.452 40.487 39.000 0.059 0.000 1.260 150 F HN -0.013 nan 8.300 nan 0.000 0.465 151 V N -0.301 119.752 119.914 0.231 0.000 3.102 151 V HA 0.602 4.722 4.120 -0.000 0.000 0.312 151 V C 0.382 176.532 176.094 0.095 0.000 1.135 151 V CA -1.048 61.331 62.300 0.131 0.000 1.022 151 V CB 2.195 34.076 31.823 0.096 0.000 1.056 151 V HN 0.811 nan 8.190 nan 0.000 0.436 152 R N 1.239 121.771 120.500 0.054 0.000 2.193 152 R HA 0.421 4.761 4.340 -0.000 0.000 0.213 152 R C 0.863 177.180 176.300 0.027 0.000 1.055 152 R CA 1.083 57.202 56.100 0.032 0.000 0.995 152 R CB 0.231 30.540 30.300 0.016 0.000 0.893 152 R HN 1.024 nan 8.270 nan 0.000 0.459 153 G N 0.340 109.159 108.800 0.032 0.000 2.682 153 G HA2 0.356 4.316 3.960 -0.000 0.000 0.303 153 G HA3 0.356 4.316 3.960 -0.000 0.000 0.303 153 G C -2.533 172.383 174.900 0.026 0.000 1.341 153 G CA -0.907 44.208 45.100 0.024 0.000 0.784 153 G HN -0.087 nan 8.290 nan 0.000 0.497 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.110 63.100 0.017 0.000 0.800 154 P CB 0.000 31.707 31.700 0.012 0.000 0.726