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 1bch_1_1 DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDQPDDWYGH GLGGGEDcVH IVDNGLWNDI ScQASHTAVc DATA SEQUENCE EFPA 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 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.583 177.584 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 74 I N 1.630 122.199 120.570 -0.002 0.000 2.118 74 I HA -0.246 3.924 4.170 0.000 0.000 0.241 74 I C 1.972 178.088 176.117 -0.002 0.000 1.070 74 I CA 2.977 64.276 61.300 -0.002 0.000 1.327 74 I CB -0.341 37.658 38.000 -0.001 0.000 1.034 74 I HN 0.579 nan 8.210 nan 0.000 0.405 75 E N -0.598 119.601 120.200 -0.002 0.000 2.150 75 E HA -0.165 4.185 4.350 0.000 0.000 0.193 75 E C 2.237 178.836 176.600 -0.002 0.000 0.985 75 E CA 1.408 57.807 56.400 -0.002 0.000 0.814 75 E CB -0.173 29.526 29.700 -0.002 0.000 0.752 75 E HN 0.431 nan 8.360 nan 0.000 0.466 76 V N 1.561 121.474 119.914 -0.002 0.000 2.358 76 V HA -0.234 3.886 4.120 0.000 0.000 0.246 76 V C 2.046 178.139 176.094 -0.002 0.000 1.047 76 V CA 1.654 63.953 62.300 -0.002 0.000 1.035 76 V CB -0.316 31.506 31.823 -0.002 0.000 0.658 76 V HN 0.181 nan 8.190 nan 0.000 0.452 77 K N -0.226 120.173 120.400 -0.002 0.000 2.097 77 K HA -0.084 4.236 4.320 0.000 0.000 0.205 77 K C 2.120 178.718 176.600 -0.002 0.000 1.050 77 K CA 1.194 57.480 56.287 -0.002 0.000 0.938 77 K CB -0.249 32.249 32.500 -0.002 0.000 0.718 77 K HN 0.343 nan 8.250 nan 0.000 0.442 78 L N 0.460 121.682 121.223 -0.002 0.000 2.056 78 L HA -0.173 4.167 4.340 0.000 0.000 0.207 78 L C 2.541 179.410 176.870 -0.003 0.000 1.078 78 L CA 1.007 55.845 54.840 -0.002 0.000 0.749 78 L CB -0.443 41.615 42.059 -0.002 0.000 0.901 78 L HN 0.206 nan 8.230 nan 0.000 0.433 79 A N 0.130 122.948 122.820 -0.003 0.000 1.902 79 A HA -0.267 4.053 4.320 0.000 0.000 0.217 79 A C 2.009 179.591 177.584 -0.003 0.000 1.181 79 A CA 2.142 54.177 52.037 -0.003 0.000 0.623 79 A CB -0.730 18.268 19.000 -0.003 0.000 0.818 79 A HN 0.498 nan 8.150 nan 0.000 0.443 80 N N -0.603 118.095 118.700 -0.003 0.000 2.188 80 N HA -0.151 4.589 4.740 0.000 0.000 0.184 80 N C 1.750 177.258 175.510 -0.004 0.000 1.018 80 N CA 1.879 54.927 53.050 -0.003 0.000 0.858 80 N CB -0.356 38.129 38.487 -0.003 0.000 0.989 80 N HN 0.530 nan 8.380 nan 0.000 0.426 81 M N 0.179 119.777 119.600 -0.003 0.000 2.117 81 M HA -0.150 4.331 4.480 0.000 0.000 0.262 81 M C 2.031 178.329 176.300 -0.004 0.000 1.065 81 M CA 1.620 56.918 55.300 -0.003 0.000 1.114 81 M CB -0.193 32.405 32.600 -0.003 0.000 1.361 81 M HN 0.276 nan 8.290 nan 0.000 0.408 82 E N 0.138 120.336 120.200 -0.003 0.000 2.085 82 E HA -0.220 4.130 4.350 0.000 0.000 0.194 82 E C 1.797 178.394 176.600 -0.004 0.000 0.994 82 E CA 1.486 57.883 56.400 -0.004 0.000 0.801 82 E CB -0.155 29.543 29.700 -0.003 0.000 0.743 82 E HN 0.638 nan 8.360 nan 0.000 0.453 83 A N 1.278 124.095 122.820 -0.004 0.000 1.902 83 A HA -0.193 4.127 4.320 0.000 0.000 0.217 83 A C 2.037 179.618 177.584 -0.005 0.000 1.181 83 A CA 1.497 53.531 52.037 -0.005 0.000 0.623 83 A CB -0.461 18.536 19.000 -0.005 0.000 0.818 83 A HN 0.268 nan 8.150 nan 0.000 0.443 84 E N -0.020 120.177 120.200 -0.005 0.000 2.051 84 E HA -0.169 4.182 4.350 0.000 0.000 0.192 84 E C 2.012 178.608 176.600 -0.006 0.000 0.991 84 E CA 1.222 57.619 56.400 -0.005 0.000 0.799 84 E CB -0.411 29.286 29.700 -0.005 0.000 0.748 84 E HN 0.730 nan 8.360 nan 0.000 0.449 85 I N 1.790 122.357 120.570 -0.005 0.000 2.226 85 I HA -0.270 3.901 4.170 0.000 0.000 0.245 85 I C 2.030 178.144 176.117 -0.006 0.000 1.100 85 I CA 0.850 62.147 61.300 -0.005 0.000 1.374 85 I CB -0.298 37.699 38.000 -0.005 0.000 1.057 85 I HN 0.038 nan 8.210 nan 0.000 0.413 86 N N 0.458 119.155 118.700 -0.006 0.000 2.188 86 N HA -0.149 4.591 4.740 0.000 0.000 0.184 86 N C 1.956 177.461 175.510 -0.008 0.000 1.018 86 N CA 2.115 55.161 53.050 -0.007 0.000 0.858 86 N CB -0.624 37.860 38.487 -0.006 0.000 0.989 86 N HN 0.474 nan 8.380 nan 0.000 0.426 87 T N -0.566 113.983 114.554 -0.008 0.000 2.867 87 T HA -0.073 4.278 4.350 0.000 0.000 0.268 87 T C 1.993 176.687 174.700 -0.009 0.000 1.057 87 T CA 0.542 62.636 62.100 -0.009 0.000 1.136 87 T CB -0.421 68.442 68.868 -0.009 0.000 0.874 87 T HN 0.045 nan 8.240 nan 0.000 0.466 88 L N 1.096 122.314 121.223 -0.009 0.000 2.027 88 L HA 0.125 4.465 4.340 0.000 0.000 0.206 88 L C 2.472 179.336 176.870 -0.010 0.000 1.074 88 L CA 1.669 56.503 54.840 -0.009 0.000 0.745 88 L CB -0.676 41.378 42.059 -0.008 0.000 0.898 88 L HN 0.128 nan 8.230 nan 0.000 0.433 89 K N -0.948 119.446 120.400 -0.009 0.000 2.063 89 K HA -0.183 4.137 4.320 0.000 0.000 0.208 89 K C 2.345 178.938 176.600 -0.011 0.000 1.048 89 K CA 1.594 57.875 56.287 -0.009 0.000 0.928 89 K CB -0.429 32.067 32.500 -0.008 0.000 0.713 89 K HN 0.415 nan 8.250 nan 0.000 0.442 90 S N 1.061 116.754 115.700 -0.012 0.000 2.356 90 S HA -0.145 4.325 4.470 0.000 0.000 0.223 90 S C 1.794 176.385 174.600 -0.016 0.000 1.032 90 S CA 1.364 59.556 58.200 -0.014 0.000 1.005 90 S CB 0.009 63.201 63.200 -0.014 0.000 0.867 90 S HN 0.198 nan 8.310 nan 0.000 0.449 91 K N 0.244 120.635 120.400 -0.014 0.000 2.097 91 K HA -0.051 4.270 4.320 0.000 0.000 0.206 91 K C 2.054 178.645 176.600 -0.015 0.000 1.049 91 K CA 1.190 57.469 56.287 -0.015 0.000 0.933 91 K CB -0.349 32.143 32.500 -0.012 0.000 0.717 91 K HN 0.320 nan 8.250 nan 0.000 0.442 92 L N 1.726 122.940 121.223 -0.014 0.000 2.093 92 L HA -0.147 4.193 4.340 0.000 0.000 0.208 92 L C 2.193 179.053 176.870 -0.017 0.000 1.085 92 L CA 1.840 56.670 54.840 -0.016 0.000 0.755 92 L CB -0.416 41.633 42.059 -0.016 0.000 0.904 92 L HN 0.062 nan 8.230 nan 0.000 0.435 93 E N -0.365 119.825 120.200 -0.016 0.000 2.077 93 E HA -0.248 4.102 4.350 0.000 0.000 0.193 93 E C 2.070 178.658 176.600 -0.020 0.000 0.989 93 E CA 1.684 58.074 56.400 -0.017 0.000 0.800 93 E CB -0.610 29.080 29.700 -0.016 0.000 0.746 93 E HN 0.411 nan 8.360 nan 0.000 0.452 94 L N 0.326 121.536 121.223 -0.022 0.000 2.046 94 L HA -0.111 4.229 4.340 0.000 0.000 0.208 94 L C 2.167 179.027 176.870 -0.016 0.000 1.077 94 L CA 2.302 57.126 54.840 -0.026 0.000 0.747 94 L CB -1.086 40.956 42.059 -0.028 0.000 0.896 94 L HN 0.156 nan 8.230 nan 0.000 0.432 95 T N -0.154 114.395 114.554 -0.009 0.000 2.684 95 T HA -0.188 4.162 4.350 0.000 0.000 0.267 95 T C 1.712 176.425 174.700 0.021 0.000 1.036 95 T CA 2.029 64.132 62.100 0.005 0.000 1.148 95 T CB -0.487 68.378 68.868 -0.006 0.000 0.863 95 T HN 0.525 nan 8.240 nan 0.000 0.436 96 N N 0.329 119.030 118.700 0.001 0.000 2.120 96 N HA -0.097 4.643 4.740 0.000 0.000 0.188 96 N C 1.997 177.514 175.510 0.011 0.000 1.024 96 N CA 0.937 53.992 53.050 0.007 0.000 0.852 96 N CB -0.064 38.414 38.487 -0.016 0.000 1.003 96 N HN 0.338 nan 8.380 nan 0.000 0.424 97 K N 1.007 121.398 120.400 -0.015 0.000 2.026 97 K HA -0.137 4.183 4.320 0.000 0.000 0.208 97 K C 2.088 178.680 176.600 -0.014 0.000 1.048 97 K CA 0.886 57.150 56.287 -0.039 0.000 0.929 97 K CB -0.156 32.313 32.500 -0.052 0.000 0.713 97 K HN 0.033 nan 8.250 nan 0.000 0.439 98 L N 1.015 122.244 121.223 0.010 0.000 2.042 98 L HA -0.205 4.135 4.340 0.000 0.000 0.210 98 L C 2.311 179.229 176.870 0.080 0.000 1.076 98 L CA 2.308 57.182 54.840 0.057 0.000 0.749 98 L CB -0.851 41.233 42.059 0.042 0.000 0.893 98 L HN 0.379 nan 8.230 nan 0.000 0.432 99 H N -0.403 118.655 119.070 -0.021 0.000 2.290 99 H HA -0.134 4.423 4.556 0.000 0.000 0.298 99 H C 2.048 177.311 175.328 -0.108 0.000 1.087 99 H CA 2.157 58.181 56.048 -0.040 0.000 1.291 99 H CB -0.312 29.424 29.762 -0.043 0.000 1.369 99 H HN 0.420 nan 8.280 nan 0.000 0.492 100 A N 0.268 122.906 122.820 -0.303 0.000 1.865 100 A HA -0.180 4.140 4.320 0.000 0.000 0.217 100 A C 2.437 179.731 177.584 -0.483 0.000 1.191 100 A CA 1.613 53.231 52.037 -0.697 0.000 0.623 100 A CB -1.435 17.088 19.000 -0.796 0.000 0.826 100 A HN 0.596 nan 8.150 nan 0.000 0.444 101 F N 2.125 121.864 119.950 -0.353 0.000 2.091 101 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 101 F C 2.719 178.402 175.800 -0.196 0.000 1.103 101 F CA 2.223 60.083 58.000 -0.234 0.000 1.228 101 F CB -0.415 38.493 39.000 -0.153 0.000 0.984 101 F HN 0.312 nan 8.300 nan 0.000 0.477 102 S N -0.621 114.949 115.700 -0.216 0.000 2.481 102 S HA -0.111 4.359 4.470 0.000 0.000 0.231 102 S C 1.716 176.146 174.600 -0.284 0.000 0.996 102 S CA 0.864 58.908 58.200 -0.261 0.000 0.942 102 S CB -0.449 62.699 63.200 -0.088 0.000 0.768 102 S HN 0.356 nan 8.310 nan 0.000 0.520 103 M N 0.777 120.175 119.600 -0.336 0.000 2.495 103 M HA 0.279 4.760 4.480 0.000 0.000 0.237 103 M C 1.622 177.834 176.300 -0.146 0.000 1.131 103 M CA 0.795 55.958 55.300 -0.230 0.000 1.032 103 M CB -0.603 31.846 32.600 -0.252 0.000 1.513 103 M HN 0.672 nan 8.290 nan 0.000 0.488 104 G N 1.176 109.827 108.800 -0.249 0.000 2.163 104 G HA2 -0.222 3.738 3.960 0.000 0.000 0.213 104 G HA3 -0.222 3.738 3.960 0.000 0.000 0.213 104 G C 0.249 175.070 174.900 -0.133 0.000 0.991 104 G CA -0.078 44.912 45.100 -0.183 0.000 0.653 104 G HN 0.432 nan 8.290 nan 0.000 0.518 105 K N 1.204 121.473 120.400 -0.218 0.000 2.436 105 K HA 0.259 4.579 4.320 0.000 0.000 0.282 105 K C 0.333 176.885 176.600 -0.080 0.000 1.044 105 K CA -0.030 56.158 56.287 -0.165 0.000 1.028 105 K CB 0.273 32.496 32.500 -0.463 0.000 0.919 105 K HN 0.036 nan 8.250 nan 0.000 0.474 106 K N 2.163 122.556 120.400 -0.012 0.000 2.118 106 K HA 0.144 4.464 4.320 0.000 0.000 0.264 106 K C -0.208 176.405 176.600 0.021 0.000 1.000 106 K CA -0.466 55.828 56.287 0.012 0.000 0.929 106 K CB 1.379 33.894 32.500 0.026 0.000 1.021 106 K HN 0.518 nan 8.250 nan 0.000 0.463 107 S N 0.467 116.187 115.700 0.034 0.000 2.537 107 S HA 0.213 4.684 4.470 0.000 0.000 0.286 107 S C 1.193 175.805 174.600 0.019 0.000 1.299 107 S CA 0.686 58.902 58.200 0.026 0.000 1.067 107 S CB 0.040 63.256 63.200 0.028 0.000 0.864 107 S HN 0.817 nan 8.310 nan 0.000 0.494 108 G N 2.205 111.014 108.800 0.015 0.000 2.166 108 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 108 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 108 G C -0.149 174.761 174.900 0.017 0.000 0.986 108 G CA 0.190 45.298 45.100 0.014 0.000 0.683 108 G HN 0.509 nan 8.290 nan 0.000 0.527 109 K N 0.363 120.775 120.400 0.020 0.000 2.318 109 K HA 0.444 4.764 4.320 0.000 0.000 0.249 109 K C 0.603 177.206 176.600 0.005 0.000 0.942 109 K CA -0.784 55.515 56.287 0.019 0.000 0.808 109 K CB 1.805 34.328 32.500 0.038 0.000 1.189 109 K HN 0.556 nan 8.250 nan 0.000 0.428 110 K N 0.711 121.076 120.400 -0.059 0.000 2.219 110 K HA 0.376 4.697 4.320 0.000 0.000 0.258 110 K C -0.181 176.274 176.600 -0.241 0.000 1.008 110 K CA -0.400 55.800 56.287 -0.145 0.000 0.928 110 K CB 0.218 32.547 32.500 -0.285 0.000 0.983 110 K HN 0.445 nan 8.250 nan 0.000 0.484 111 F N -0.243 119.471 119.950 -0.393 0.000 2.507 111 F HA 0.554 5.081 4.527 0.000 0.000 0.325 111 F C -1.595 173.993 175.800 -0.353 0.000 1.116 111 F CA -1.626 56.164 58.000 -0.350 0.000 0.930 111 F CB 0.882 39.826 39.000 -0.094 0.000 1.146 111 F HN 0.309 nan 8.300 nan 0.000 0.447 112 F N 3.633 123.616 119.950 0.055 0.000 2.404 112 F HA 0.721 5.248 4.527 0.000 0.000 0.339 112 F C -0.283 175.512 175.800 -0.008 0.000 1.105 112 F CA -1.129 56.840 58.000 -0.051 0.000 1.087 112 F CB 1.739 40.736 39.000 -0.006 0.000 1.143 112 F HN 0.410 nan 8.300 nan 0.000 0.491 113 V N 1.363 121.353 119.914 0.126 0.000 2.925 113 V HA 0.749 4.869 4.120 0.000 0.000 0.311 113 V C -0.410 175.719 176.094 0.059 0.000 1.104 113 V CA -0.656 61.716 62.300 0.121 0.000 0.954 113 V CB 2.236 34.158 31.823 0.166 0.000 1.022 113 V HN 0.834 nan 8.190 nan 0.000 0.427 114 T N 1.255 115.795 114.554 -0.024 0.000 2.894 114 T HA 0.376 4.727 4.350 0.000 0.000 0.309 114 T C -0.052 174.520 174.700 -0.212 0.000 1.208 114 T CA -0.353 61.666 62.100 -0.136 0.000 1.016 114 T CB 1.641 70.355 68.868 -0.258 0.000 1.192 114 T HN 0.876 nan 8.240 nan 0.000 0.491 115 N N 1.712 120.323 118.700 -0.148 0.000 2.203 115 N HA 0.075 4.815 4.740 0.000 0.000 0.207 115 N C 0.245 175.753 175.510 -0.003 0.000 1.130 115 N CA -0.041 52.974 53.050 -0.058 0.000 0.861 115 N CB -0.320 38.179 38.487 0.019 0.000 1.005 115 N HN 0.808 nan 8.380 nan 0.000 0.507 116 H N -0.816 118.285 119.070 0.052 0.000 2.958 116 H HA -0.160 4.396 4.556 0.000 0.000 0.274 116 H C -0.640 174.710 175.328 0.037 0.000 1.184 116 H CA 1.137 57.210 56.048 0.042 0.000 1.143 116 H CB -1.693 28.090 29.762 0.035 0.000 1.297 116 H HN 0.620 nan 8.280 nan 0.000 0.356 117 E N 1.034 121.292 120.200 0.098 0.000 2.216 117 E HA 0.361 4.711 4.350 0.000 0.000 0.279 117 E C 0.058 176.700 176.600 0.071 0.000 0.997 117 E CA -0.648 55.799 56.400 0.078 0.000 0.817 117 E CB 1.014 30.749 29.700 0.058 0.000 1.096 117 E HN 0.236 nan 8.360 nan 0.000 0.393 118 R N 4.223 124.755 120.500 0.055 0.000 2.404 118 R HA 0.527 4.868 4.340 0.000 0.000 0.291 118 R C 0.017 176.349 176.300 0.053 0.000 1.025 118 R CA -0.275 55.850 56.100 0.040 0.000 0.991 118 R CB 1.152 31.441 30.300 -0.018 0.000 1.053 118 R HN 0.573 nan 8.270 nan 0.000 0.479 119 M N -0.327 119.337 119.600 0.107 0.000 2.790 119 M HA 0.461 4.942 4.480 0.000 0.000 0.272 119 M C -3.044 173.411 176.300 0.258 0.000 1.168 119 M CA -2.454 52.920 55.300 0.123 0.000 0.829 119 M CB 2.280 34.932 32.600 0.087 0.000 1.675 119 M HN 0.157 nan 8.290 nan 0.000 0.505 120 P HA 0.104 nan 4.420 nan 0.000 0.269 120 P C -0.021 177.352 177.300 0.122 0.000 1.217 120 P CA -0.173 63.062 63.100 0.225 0.000 0.783 120 P CB 0.284 32.040 31.700 0.094 0.000 0.898 121 F N 2.431 122.177 119.950 -0.339 0.000 2.120 121 F HA -0.263 4.264 4.527 -0.000 0.000 0.300 121 F C 2.267 177.879 175.800 -0.313 0.000 1.095 121 F CA 2.530 60.092 58.000 -0.730 0.000 1.249 121 F CB -0.874 37.530 39.000 -0.993 0.000 0.995 121 F HN 0.312 nan 8.300 nan 0.000 0.480 122 S N -0.274 115.315 115.700 -0.185 0.000 2.400 122 S HA -0.209 4.261 4.470 0.000 0.000 0.232 122 S C 2.040 176.506 174.600 -0.223 0.000 1.025 122 S CA 1.075 59.149 58.200 -0.210 0.000 0.993 122 S CB -0.515 62.641 63.200 -0.074 0.000 0.808 122 S HN 0.320 nan 8.310 nan 0.000 0.478 123 K N 1.117 121.427 120.400 -0.149 0.000 2.103 123 K HA 0.159 4.479 4.320 0.000 0.000 0.204 123 K C 2.293 178.810 176.600 -0.138 0.000 1.052 123 K CA 1.023 57.248 56.287 -0.102 0.000 0.945 123 K CB -1.059 31.422 32.500 -0.032 0.000 0.722 123 K HN 0.397 nan 8.250 nan 0.000 0.443 124 V N 1.959 121.762 119.914 -0.184 0.000 2.295 124 V HA -0.258 3.862 4.120 0.000 0.000 0.246 124 V C 2.278 178.196 176.094 -0.292 0.000 1.049 124 V CA 1.747 63.937 62.300 -0.185 0.000 1.024 124 V CB -0.420 31.317 31.823 -0.144 0.000 0.648 124 V HN 0.322 nan 8.190 nan 0.000 0.447 125 K N 0.386 120.480 120.400 -0.510 0.000 2.009 125 K HA -0.193 4.128 4.320 0.000 0.000 0.210 125 K C 2.350 178.804 176.600 -0.243 0.000 1.049 125 K CA 1.670 57.691 56.287 -0.443 0.000 0.929 125 K CB -0.557 31.619 32.500 -0.540 0.000 0.714 125 K HN 0.467 nan 8.250 nan 0.000 0.440 126 A N 1.680 124.380 122.820 -0.201 0.000 1.883 126 A HA -0.194 4.127 4.320 0.000 0.000 0.217 126 A C 2.163 179.693 177.584 -0.090 0.000 1.186 126 A CA 1.421 53.386 52.037 -0.121 0.000 0.624 126 A CB -0.726 18.216 19.000 -0.096 0.000 0.822 126 A HN 0.336 nan 8.150 nan 0.000 0.444 127 L N -0.526 120.643 121.223 -0.089 0.000 1.994 127 L HA -0.232 4.108 4.340 0.000 0.000 0.208 127 L C 2.592 179.433 176.870 -0.049 0.000 1.071 127 L CA 2.158 56.967 54.840 -0.052 0.000 0.745 127 L CB -0.468 41.567 42.059 -0.040 0.000 0.892 127 L HN 0.505 nan 8.230 nan 0.000 0.431 128 c N -0.884 117.662 118.600 -0.090 0.000 2.413 128 c HA -0.170 4.400 4.570 0.000 0.000 0.277 128 c C 3.279 177.313 174.090 -0.092 0.000 1.265 128 c CA 1.264 57.524 56.329 -0.115 0.000 1.752 128 c CB -1.012 41.386 42.510 -0.187 0.000 1.998 128 c HN 0.720 nan 8.230 nan 0.000 0.489 129 S N 0.227 115.874 115.700 -0.090 0.000 2.382 129 S HA -0.213 4.257 4.470 0.000 0.000 0.228 129 S C 1.942 176.530 174.600 -0.020 0.000 1.027 129 S CA 1.861 60.025 58.200 -0.060 0.000 0.991 129 S CB -0.426 62.733 63.200 -0.068 0.000 0.823 129 S HN 0.763 nan 8.310 nan 0.000 0.469 130 E N 0.191 120.381 120.200 -0.017 0.000 2.153 130 E HA -0.067 4.284 4.350 0.000 0.000 0.194 130 E C 1.498 178.119 176.600 0.035 0.000 0.988 130 E CA 0.971 57.373 56.400 0.003 0.000 0.811 130 E CB -0.135 29.563 29.700 -0.003 0.000 0.746 130 E HN 0.578 nan 8.360 nan 0.000 0.466 131 L N 0.293 121.557 121.223 0.068 0.000 2.612 131 L HA 0.166 4.506 4.340 0.000 0.000 0.230 131 L C 0.282 177.300 176.870 0.246 0.000 1.140 131 L CA -0.145 54.789 54.840 0.157 0.000 0.896 131 L CB 0.093 42.307 42.059 0.259 0.000 1.065 131 L HN 0.089 nan 8.230 nan 0.000 0.447 132 R N -0.050 120.533 120.500 0.137 0.000 3.656 132 R HA -0.124 4.216 4.340 0.000 0.000 0.297 132 R C 0.193 176.586 176.300 0.155 0.000 1.166 132 R CA 0.731 56.911 56.100 0.133 0.000 0.799 132 R CB -2.412 27.974 30.300 0.144 0.000 1.285 132 R HN 0.520 nan 8.270 nan 0.000 0.477 133 G N -1.139 107.637 108.800 -0.040 0.000 3.222 133 G HA2 0.762 4.723 3.960 0.000 0.000 0.263 133 G HA3 0.762 4.723 3.960 0.000 0.000 0.263 133 G C -0.347 174.351 174.900 -0.337 0.000 1.312 133 G CA 0.378 45.199 45.100 -0.466 0.000 0.934 133 G HN 0.248 nan 8.290 nan 0.000 0.577 134 T N -3.442 110.870 114.554 -0.403 0.000 2.841 134 T HA 0.584 4.934 4.350 0.000 0.000 0.296 134 T C -0.570 174.005 174.700 -0.209 0.000 1.166 134 T CA -0.586 61.378 62.100 -0.227 0.000 1.007 134 T CB 1.280 70.065 68.868 -0.138 0.000 1.253 134 T HN 0.647 nan 8.240 nan 0.000 0.511 135 V N 1.953 121.792 119.914 -0.124 0.000 2.585 135 V HA 0.461 4.582 4.120 0.000 0.000 0.296 135 V C 1.454 177.546 176.094 -0.003 0.000 1.035 135 V CA -0.181 62.083 62.300 -0.062 0.000 1.084 135 V CB -0.064 31.751 31.823 -0.013 0.000 0.953 135 V HN 1.272 nan 8.190 nan 0.000 0.483 136 A N 6.806 129.640 122.820 0.023 0.000 2.587 136 A HA 0.316 4.636 4.320 0.000 0.000 0.235 136 A C -0.155 177.458 177.584 0.048 0.000 1.044 136 A CA 0.479 52.567 52.037 0.085 0.000 0.754 136 A CB -0.367 18.652 19.000 0.032 0.000 0.968 136 A HN 0.750 nan 8.150 nan 0.000 0.509 137 I N 4.360 124.991 120.570 0.103 0.000 2.468 137 I HA 0.280 4.450 4.170 0.000 0.000 0.285 137 I C -2.572 173.611 176.117 0.110 0.000 1.039 137 I CA -2.015 59.332 61.300 0.079 0.000 1.074 137 I CB 2.573 40.621 38.000 0.082 0.000 1.228 137 I HN 0.365 nan 8.210 nan 0.000 0.436 138 P HA 0.282 nan 4.420 nan 0.000 0.286 138 P C 0.032 177.523 177.300 0.318 0.000 1.321 138 P CA -0.561 62.665 63.100 0.210 0.000 0.790 138 P CB 0.663 32.585 31.700 0.370 0.000 0.897 139 R N 2.345 122.923 120.500 0.131 0.000 2.317 139 R HA 0.187 4.527 4.340 0.000 0.000 0.208 139 R C 0.222 176.420 176.300 -0.171 0.000 0.914 139 R CA 0.300 56.444 56.100 0.074 0.000 1.060 139 R CB -0.545 29.750 30.300 -0.008 0.000 1.015 139 R HN 0.642 nan 8.270 nan 0.000 0.498 140 N N -3.322 115.061 118.700 -0.529 0.000 3.227 140 N HA 0.149 4.890 4.740 0.000 0.000 0.241 140 N C 0.033 174.962 175.510 -0.969 0.000 1.480 140 N CA -0.067 52.320 53.050 -1.105 0.000 0.886 140 N CB 0.159 38.377 38.487 -0.448 0.000 1.406 140 N HN -0.217 nan 8.380 nan 0.000 0.514 141 A N -0.370 122.001 122.820 -0.748 0.000 1.940 141 A HA -0.205 4.115 4.320 0.000 0.000 0.219 141 A C 1.735 179.254 177.584 -0.108 0.000 1.176 141 A CA 1.984 53.888 52.037 -0.221 0.000 0.631 141 A CB -0.971 17.986 19.000 -0.071 0.000 0.814 141 A HN 0.810 nan 8.150 nan 0.000 0.446 142 E N 0.059 120.189 120.200 -0.116 0.000 2.051 142 E HA -0.227 4.123 4.350 0.000 0.000 0.192 142 E C 1.857 178.453 176.600 -0.007 0.000 0.991 142 E CA 1.425 57.800 56.400 -0.041 0.000 0.799 142 E CB -0.191 29.493 29.700 -0.027 0.000 0.748 142 E HN 0.759 nan 8.360 nan 0.000 0.449 143 E N 0.243 120.437 120.200 -0.010 0.000 2.106 143 E HA -0.190 4.161 4.350 0.000 0.000 0.192 143 E C 1.988 178.556 176.600 -0.053 0.000 0.984 143 E CA 1.005 57.436 56.400 0.052 0.000 0.806 143 E CB -0.213 29.558 29.700 0.118 0.000 0.750 143 E HN 0.217 nan 8.360 nan 0.000 0.458 144 N N 1.244 119.945 118.700 0.002 0.000 2.120 144 N HA -0.198 4.543 4.740 0.000 0.000 0.188 144 N C 1.694 177.205 175.510 0.002 0.000 1.024 144 N CA 1.316 54.411 53.050 0.074 0.000 0.852 144 N CB 0.053 38.687 38.487 0.245 0.000 1.003 144 N HN -0.109 nan 8.380 nan 0.000 0.424 145 K N 0.360 120.758 120.400 -0.002 0.000 2.057 145 K HA 0.126 4.446 4.320 0.000 0.000 0.206 145 K C 1.776 178.359 176.600 -0.028 0.000 1.050 145 K CA 1.312 57.595 56.287 -0.007 0.000 0.935 145 K CB -0.732 31.770 32.500 0.003 0.000 0.715 145 K HN 0.213 nan 8.250 nan 0.000 0.439 146 A N 0.755 123.557 122.820 -0.029 0.000 1.908 146 A HA -0.149 4.171 4.320 0.000 0.000 0.218 146 A C 2.260 179.752 177.584 -0.153 0.000 1.181 146 A CA 1.890 53.923 52.037 -0.006 0.000 0.627 146 A CB -0.746 18.343 19.000 0.148 0.000 0.818 146 A HN 0.353 nan 8.150 nan 0.000 0.445 147 I N 0.272 120.600 120.570 -0.404 0.000 2.252 147 I HA -0.336 3.835 4.170 0.000 0.000 0.245 147 I C 2.906 178.906 176.117 -0.194 0.000 1.102 147 I CA 1.741 62.746 61.300 -0.492 0.000 1.385 147 I CB -0.519 37.120 38.000 -0.603 0.000 1.064 147 I HN 0.646 nan 8.210 nan 0.000 0.414 148 Q N 0.848 120.579 119.800 -0.114 0.000 2.124 148 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 148 Q C 1.865 177.853 176.000 -0.020 0.000 0.977 148 Q CA 1.505 57.277 55.803 -0.051 0.000 0.850 148 Q CB -0.348 28.376 28.738 -0.024 0.000 0.901 148 Q HN 0.346 nan 8.270 nan 0.000 0.429 149 E N 0.880 121.071 120.200 -0.015 0.000 2.051 149 E HA -0.132 4.218 4.350 0.000 0.000 0.192 149 E C 2.002 178.628 176.600 0.044 0.000 0.991 149 E CA 1.511 57.922 56.400 0.018 0.000 0.799 149 E CB -0.110 29.607 29.700 0.028 0.000 0.748 149 E HN 0.262 nan 8.360 nan 0.000 0.449 150 V N 0.380 120.318 119.914 0.040 0.000 2.358 150 V HA -0.219 3.901 4.120 0.000 0.000 0.246 150 V C 2.192 178.337 176.094 0.086 0.000 1.047 150 V CA 1.708 64.053 62.300 0.075 0.000 1.035 150 V CB -0.766 31.109 31.823 0.086 0.000 0.658 150 V HN 0.374 nan 8.190 nan 0.000 0.452 151 A N -1.113 121.732 122.820 0.041 0.000 1.873 151 A HA -0.205 4.115 4.320 0.000 0.000 0.215 151 A C 1.762 179.432 177.584 0.144 0.000 1.186 151 A CA 1.944 54.021 52.037 0.066 0.000 0.616 151 A CB -0.295 18.710 19.000 0.008 0.000 0.823 151 A HN 0.560 nan 8.150 nan 0.000 0.442 152 K N -2.270 118.183 120.400 0.088 0.000 3.548 152 K HA -0.201 4.119 4.320 0.000 0.000 0.310 152 K C 0.369 176.994 176.600 0.042 0.000 1.282 152 K CA 1.477 57.802 56.287 0.064 0.000 1.008 152 K CB -2.024 30.518 32.500 0.070 0.000 1.265 152 K HN 0.637 nan 8.250 nan 0.000 0.430 153 T N -1.308 113.279 114.554 0.055 0.000 2.762 153 T HA 0.316 4.666 4.350 0.000 0.000 0.301 153 T C -1.370 173.345 174.700 0.024 0.000 1.299 153 T CA 0.052 62.176 62.100 0.040 0.000 1.005 153 T CB 2.042 70.948 68.868 0.063 0.000 1.377 153 T HN 0.117 nan 8.240 nan 0.000 0.504 154 S N 0.989 116.701 115.700 0.020 0.000 2.544 154 S HA 0.526 4.996 4.470 0.000 0.000 0.290 154 S C -0.088 174.518 174.600 0.010 0.000 1.276 154 S CA 0.093 58.280 58.200 -0.021 0.000 1.075 154 S CB -0.897 62.318 63.200 0.025 0.000 0.849 154 S HN 0.974 nan 8.310 nan 0.000 0.494 155 A N 4.901 127.685 122.820 -0.061 0.000 2.401 155 A HA 0.770 5.091 4.320 0.000 0.000 0.310 155 A C -0.797 176.775 177.584 -0.020 0.000 1.075 155 A CA -0.720 51.306 52.037 -0.019 0.000 0.746 155 A CB 0.584 19.584 19.000 0.001 0.000 1.277 155 A HN 0.698 nan 8.150 nan 0.000 0.425 156 F N 0.675 120.688 119.950 0.106 0.000 2.450 156 F HA 0.453 4.980 4.527 -0.000 0.000 0.339 156 F C 0.536 176.352 175.800 0.026 0.000 1.146 156 F CA 0.259 58.324 58.000 0.107 0.000 1.267 156 F CB 0.626 39.806 39.000 0.300 0.000 1.178 156 F HN 0.342 nan 8.300 nan 0.000 0.585 157 L N 1.030 122.368 121.223 0.191 0.000 2.319 157 L HA 0.493 4.833 4.340 0.000 0.000 0.267 157 L C 0.868 177.809 176.870 0.118 0.000 1.011 157 L CA -1.039 53.795 54.840 -0.010 0.000 0.818 157 L CB 1.619 43.458 42.059 -0.367 0.000 1.316 157 L HN 0.705 nan 8.230 nan 0.000 0.432 158 G N 2.498 111.367 108.800 0.115 0.000 3.353 158 G HA2 0.413 4.373 3.960 0.000 0.000 0.247 158 G HA3 0.413 4.373 3.960 0.000 0.000 0.247 158 G C -0.145 174.856 174.900 0.169 0.000 1.025 158 G CA 0.131 45.358 45.100 0.210 0.000 1.863 158 G HN 0.335 nan 8.290 nan 0.000 0.635 159 I N 0.800 121.395 120.570 0.042 0.000 2.569 159 I HA 0.500 4.670 4.170 0.000 0.000 0.290 159 I C -0.153 175.973 176.117 0.016 0.000 1.088 159 I CA -0.661 60.646 61.300 0.011 0.000 1.047 159 I CB 2.717 40.653 38.000 -0.107 0.000 1.237 159 I HN 0.201 nan 8.210 nan 0.000 0.421 160 T N 0.102 114.694 114.554 0.064 0.000 2.792 160 T HA 0.396 4.746 4.350 0.000 0.000 0.303 160 T C -1.103 173.499 174.700 -0.163 0.000 1.310 160 T CA -0.703 61.391 62.100 -0.010 0.000 1.007 160 T CB 2.145 70.890 68.868 -0.206 0.000 1.335 160 T HN 0.648 nan 8.240 nan 0.000 0.504 161 D N -0.626 119.492 120.400 -0.471 0.000 2.788 161 D HA 0.184 4.825 4.640 0.000 0.000 0.289 161 D C 0.556 176.652 176.300 -0.341 0.000 1.340 161 D CA -0.429 53.188 54.000 -0.638 0.000 0.831 161 D CB 0.156 40.125 40.800 -1.384 0.000 1.103 161 D HN 0.772 nan 8.370 nan 0.000 0.476 162 E N -0.072 120.001 120.200 -0.212 0.000 2.150 162 E HA -0.080 4.270 4.350 0.000 0.000 0.193 162 E C 1.902 178.444 176.600 -0.097 0.000 0.985 162 E CA 0.737 57.058 56.400 -0.132 0.000 0.814 162 E CB 0.351 29.999 29.700 -0.087 0.000 0.752 162 E HN 0.123 nan 8.360 nan 0.000 0.466 163 V N 0.702 120.561 119.914 -0.092 0.000 2.270 163 V HA -0.111 4.009 4.120 0.000 0.000 0.245 163 V C 0.960 177.013 176.094 -0.067 0.000 1.043 163 V CA 1.403 63.666 62.300 -0.061 0.000 1.014 163 V CB -0.049 31.747 31.823 -0.044 0.000 0.645 163 V HN 0.168 nan 8.190 nan 0.000 0.447 164 T N 0.233 114.729 114.554 -0.096 0.000 2.965 164 T HA 0.307 4.657 4.350 0.000 0.000 0.306 164 T C -0.701 173.917 174.700 -0.138 0.000 0.991 164 T CA -0.431 61.616 62.100 -0.088 0.000 1.001 164 T CB 1.728 70.559 68.868 -0.062 0.000 0.984 164 T HN 0.302 nan 8.240 nan 0.000 0.446 165 E N 1.871 122.000 120.200 -0.118 0.000 2.652 165 E HA 0.307 4.657 4.350 0.000 0.000 0.255 165 E C 1.431 177.948 176.600 -0.138 0.000 0.952 165 E CA 1.807 58.124 56.400 -0.138 0.000 0.947 165 E CB -0.320 29.346 29.700 -0.058 0.000 0.912 165 E HN 0.932 nan 8.360 nan 0.000 0.489 166 G N 4.027 112.699 108.800 -0.212 0.000 2.241 166 G HA2 -0.311 3.649 3.960 0.000 0.000 0.244 166 G HA3 -0.311 3.649 3.960 0.000 0.000 0.244 166 G C 0.055 174.911 174.900 -0.073 0.000 0.998 166 G CA 0.347 45.387 45.100 -0.100 0.000 0.621 166 G HN 0.538 nan 8.290 nan 0.000 0.519 167 Q N 0.469 120.170 119.800 -0.166 0.000 2.506 167 Q HA 0.552 4.892 4.340 0.000 0.000 0.242 167 Q C -0.595 175.327 176.000 -0.129 0.000 1.060 167 Q CA -0.652 55.114 55.803 -0.061 0.000 0.826 167 Q CB 0.448 29.162 28.738 -0.039 0.000 1.169 167 Q HN 0.323 nan 8.270 nan 0.000 0.521 168 F N 2.257 122.224 119.950 0.029 0.000 2.518 168 F HA 0.177 4.705 4.527 0.000 0.000 0.359 168 F C 0.667 176.415 175.800 -0.086 0.000 1.118 168 F CA 0.481 58.488 58.000 0.013 0.000 1.287 168 F CB 0.472 39.554 39.000 0.136 0.000 1.132 168 F HN 0.268 nan 8.300 nan 0.000 0.587 169 M N 2.599 122.198 119.600 -0.003 0.000 2.593 169 M HA 0.316 4.797 4.480 0.000 0.000 0.290 169 M C -1.134 175.083 176.300 -0.139 0.000 1.244 169 M CA -0.960 54.277 55.300 -0.105 0.000 0.857 169 M CB 2.040 34.628 32.600 -0.020 0.000 1.738 169 M HN 0.351 nan 8.290 nan 0.000 0.461 170 Y N 0.129 120.492 120.300 0.106 0.000 2.336 170 Y HA 0.161 4.712 4.550 0.002 0.000 0.331 170 Y C 1.644 177.589 175.900 0.074 0.000 1.211 170 Y CA -0.301 57.851 58.100 0.086 0.000 1.346 170 Y CB 0.327 38.834 38.460 0.078 0.000 1.271 170 Y HN 0.518 nan 8.280 nan 0.000 0.538 171 V N -1.080 118.974 119.914 0.234 0.000 2.720 171 V HA -0.196 3.925 4.120 0.000 0.000 0.256 171 V C 1.208 177.378 176.094 0.126 0.000 1.082 171 V CA 2.083 64.481 62.300 0.165 0.000 1.101 171 V CB -1.400 30.527 31.823 0.174 0.000 0.693 171 V HN 0.936 nan 8.190 nan 0.000 0.479 172 T N -1.996 112.645 114.554 0.145 0.000 3.188 172 T HA 0.542 4.892 4.350 0.000 0.000 0.250 172 T C 0.951 175.717 174.700 0.111 0.000 1.077 172 T CA 0.410 62.565 62.100 0.092 0.000 0.967 172 T CB -0.495 68.402 68.868 0.048 0.000 1.006 172 T HN 1.866 nan 8.240 nan 0.000 0.552 173 G N -0.554 108.341 108.800 0.158 0.000 2.788 173 G HA2 0.453 4.414 3.960 0.000 0.000 0.686 173 G HA3 0.453 4.414 3.960 0.000 0.000 0.686 173 G C -0.009 175.025 174.900 0.223 0.000 1.147 173 G CA -0.607 44.581 45.100 0.148 0.000 0.755 173 G HN 1.874 nan 8.290 nan 0.000 0.634 174 G N 0.553 109.467 108.800 0.189 0.000 2.674 174 G HA2 0.349 4.309 3.960 0.000 0.000 0.686 174 G HA3 0.349 4.309 3.960 0.000 0.000 0.686 174 G C -0.172 174.845 174.900 0.195 0.000 1.195 174 G CA 0.027 45.263 45.100 0.226 0.000 0.776 174 G HN 1.140 nan 8.290 nan 0.000 0.654 175 R N 0.528 121.110 120.500 0.136 0.000 2.594 175 R HA 0.366 4.706 4.340 0.000 0.000 0.272 175 R C 1.128 177.438 176.300 0.018 0.000 1.074 175 R CA -0.622 55.512 56.100 0.057 0.000 1.105 175 R CB 0.819 31.166 30.300 0.080 0.000 1.008 175 R HN 0.575 nan 8.270 nan 0.000 0.472 176 L N 2.931 124.074 121.223 -0.133 0.000 2.499 176 L HA -0.048 4.292 4.340 0.000 0.000 0.273 176 L C 1.084 178.028 176.870 0.123 0.000 1.195 176 L CA 0.656 55.382 54.840 -0.190 0.000 0.882 176 L CB 0.830 42.869 42.059 -0.033 0.000 1.133 176 L HN 0.934 nan 8.230 nan 0.000 0.483 177 T N 2.106 116.832 114.554 0.287 0.000 3.556 177 T HA 0.034 4.384 4.350 0.000 0.000 0.204 177 T C 0.271 175.095 174.700 0.207 0.000 0.896 177 T CA -0.245 62.002 62.100 0.246 0.000 1.380 177 T CB -0.511 68.519 68.868 0.271 0.000 1.584 177 T HN 0.415 nan 8.240 nan 0.000 0.411 178 Y N 3.948 124.347 120.300 0.165 0.000 2.610 178 Y HA 0.424 4.975 4.550 0.002 0.000 0.332 178 Y C 0.048 175.933 175.900 -0.024 0.000 1.201 178 Y CA -0.172 57.963 58.100 0.059 0.000 1.465 178 Y CB 0.277 38.780 38.460 0.072 0.000 1.283 178 Y HN 0.712 nan 8.280 nan 0.000 0.563 179 S N 3.668 118.648 115.700 -1.200 0.000 2.618 179 S HA 0.443 4.913 4.470 0.000 0.000 0.277 179 S C -1.098 172.326 174.600 -1.960 0.000 1.138 179 S CA -1.050 56.210 58.200 -1.567 0.000 0.844 179 S CB 1.838 64.563 63.200 -0.792 0.000 1.127 179 S HN 0.705 nan 8.310 nan 0.000 0.474 180 N N 0.133 117.301 118.700 -2.553 0.000 2.646 180 N HA 0.302 5.042 4.740 0.000 0.000 0.296 180 N C -1.775 173.057 175.510 -1.131 0.000 1.886 180 N CA -0.523 51.555 53.050 -1.619 0.000 0.855 180 N CB 0.075 37.694 38.487 -1.445 0.000 1.336 180 N HN 0.721 nan 8.380 nan 0.000 0.496 181 W N 1.644 122.572 121.300 -0.622 0.000 2.193 181 W HA 0.200 4.861 4.660 0.001 0.000 0.338 181 W C 1.247 177.649 176.519 -0.194 0.000 1.310 181 W CA -0.426 56.758 57.345 -0.267 0.000 1.243 181 W CB 0.620 29.964 29.460 -0.193 0.000 1.165 181 W HN -0.001 nan 8.180 nan 0.000 0.566 182 K N 3.110 123.619 120.400 0.182 0.000 2.219 182 K HA 0.047 4.367 4.320 0.000 0.000 0.258 182 K C 0.443 177.075 176.600 0.052 0.000 1.008 182 K CA -0.619 55.710 56.287 0.069 0.000 0.928 182 K CB 0.485 33.026 32.500 0.068 0.000 0.983 182 K HN 0.418 nan 8.250 nan 0.000 0.484 183 K N 2.187 122.590 120.400 0.006 0.000 2.524 183 K HA -0.144 4.177 4.320 0.000 0.000 0.279 183 K C -0.729 175.856 176.600 -0.025 0.000 0.993 183 K CA 0.878 57.156 56.287 -0.014 0.000 1.030 183 K CB 0.224 32.710 32.500 -0.023 0.000 0.891 183 K HN 0.735 nan 8.250 nan 0.000 0.488 184 D N 1.260 121.633 120.400 -0.045 0.000 3.090 184 D HA -0.155 4.485 4.640 0.000 0.000 0.215 184 D C -0.791 175.460 176.300 -0.082 0.000 1.140 184 D CA 1.089 55.052 54.000 -0.062 0.000 0.937 184 D CB -0.586 40.180 40.800 -0.057 0.000 1.108 184 D HN 0.541 nan 8.370 nan 0.000 0.420 185 Q N -0.401 119.340 119.800 -0.098 0.000 2.413 185 Q HA 0.511 4.851 4.340 0.000 0.000 0.276 185 Q C -2.408 173.294 176.000 -0.497 0.000 1.099 185 Q CA -1.493 54.212 55.803 -0.164 0.000 0.814 185 Q CB 2.404 31.159 28.738 0.027 0.000 1.379 185 Q HN 0.046 nan 8.270 nan 0.000 0.436 186 P HA 0.152 nan 4.420 nan 0.000 0.278 186 P C -0.429 176.741 177.300 -0.217 0.000 1.238 186 P CA -0.096 62.654 63.100 -0.584 0.000 0.794 186 P CB 0.974 32.124 31.700 -0.917 0.000 0.955 187 D N -0.318 120.058 120.400 -0.041 0.000 2.527 187 D HA 0.013 4.654 4.640 0.000 0.000 0.224 187 D C 0.222 176.618 176.300 0.160 0.000 1.217 187 D CA -0.314 53.712 54.000 0.044 0.000 0.819 187 D CB -0.918 39.904 40.800 0.036 0.000 1.061 187 D HN 0.238 nan 8.370 nan 0.000 0.515 188 D N 0.427 120.932 120.400 0.175 0.000 2.720 188 D HA -0.254 4.386 4.640 0.000 0.000 0.229 188 D C -0.822 175.664 176.300 0.309 0.000 1.198 188 D CA 0.466 54.590 54.000 0.206 0.000 0.639 188 D CB -1.227 39.685 40.800 0.188 0.000 1.003 188 D HN 0.424 nan 8.370 nan 0.000 0.411 189 W N 0.586 121.953 121.300 0.112 0.000 2.223 189 W HA 0.247 4.907 4.660 0.000 0.000 0.334 189 W C 0.190 176.739 176.519 0.050 0.000 1.334 189 W CA -0.140 57.288 57.345 0.138 0.000 1.246 189 W CB 0.123 29.659 29.460 0.125 0.000 1.184 189 W HN 0.180 nan 8.180 nan 0.000 0.563 190 Y N 2.787 122.786 120.300 -0.502 0.000 2.524 190 Y HA 0.158 4.708 4.550 0.000 0.000 0.270 190 Y C 2.333 177.419 175.900 -1.357 0.000 1.094 190 Y CA 0.966 58.597 58.100 -0.781 0.000 1.276 190 Y CB -0.470 37.747 38.460 -0.406 0.000 1.130 190 Y HN 0.646 nan 8.280 nan 0.000 0.536 191 G N 0.194 107.989 108.800 -1.674 0.000 2.537 191 G HA2 -0.345 3.616 3.960 0.000 0.000 0.220 191 G HA3 -0.345 3.616 3.960 0.000 0.000 0.220 191 G C 1.139 175.211 174.900 -1.380 0.000 1.111 191 G CA 1.471 45.743 45.100 -1.381 0.000 0.748 191 G HN 0.658 nan 8.290 nan 0.000 0.564 192 H N -1.472 116.663 119.070 -1.558 0.000 2.545 192 H HA 0.246 4.803 4.556 0.000 0.000 0.282 192 H C 2.089 177.243 175.328 -0.290 0.000 1.020 192 H CA 0.341 56.005 56.048 -0.641 0.000 1.243 192 H CB -0.666 28.915 29.762 -0.302 0.000 1.377 192 H HN 0.335 nan 8.280 nan 0.000 0.581 193 G N 0.401 108.945 108.800 -0.426 0.000 2.166 193 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 193 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 193 G C 0.901 175.824 174.900 0.037 0.000 0.986 193 G CA 0.666 45.673 45.100 -0.156 0.000 0.683 193 G HN 0.522 nan 8.290 nan 0.000 0.527 194 L N 0.153 121.570 121.223 0.323 0.000 2.509 194 L HA 0.427 4.768 4.340 0.000 0.000 0.222 194 L C 1.532 178.481 176.870 0.131 0.000 1.123 194 L CA 0.663 55.616 54.840 0.188 0.000 0.856 194 L CB -0.229 41.870 42.059 0.068 0.000 0.985 194 L HN 1.091 nan 8.230 nan 0.000 0.456 195 G N -0.421 108.453 108.800 0.124 0.000 3.225 195 G HA2 0.295 4.255 3.960 0.000 0.000 0.686 195 G HA3 0.295 4.255 3.960 0.000 0.000 0.686 195 G C 0.029 174.951 174.900 0.037 0.000 1.105 195 G CA -0.598 44.529 45.100 0.046 0.000 0.831 195 G HN 0.589 nan 8.290 nan 0.000 0.578 196 G N 0.287 109.061 108.800 -0.044 0.000 2.760 196 G HA2 0.484 4.445 3.960 0.000 0.000 0.246 196 G HA3 0.484 4.445 3.960 0.000 0.000 0.246 196 G C 1.212 175.598 174.900 -0.856 0.000 1.359 196 G CA 0.768 45.750 45.100 -0.197 0.000 0.861 196 G HN 2.394 nan 8.290 nan 0.000 0.541 197 G N -1.081 107.091 108.800 -1.046 0.000 2.928 197 G HA2 0.580 4.541 3.960 0.000 0.000 0.163 197 G HA3 0.580 4.541 3.960 0.000 0.000 0.163 197 G C -0.197 174.578 174.900 -0.209 0.000 1.573 197 G CA 0.408 44.877 45.100 -1.052 0.000 1.084 197 G HN 0.844 nan 8.290 nan 0.000 0.569 198 E N -0.071 120.089 120.200 -0.065 0.000 2.220 198 E HA 0.301 4.651 4.350 0.000 0.000 0.256 198 E C -1.154 175.470 176.600 0.039 0.000 0.881 198 E CA -0.417 56.000 56.400 0.029 0.000 0.766 198 E CB 2.017 31.805 29.700 0.148 0.000 1.187 198 E HN 0.255 nan 8.360 nan 0.000 0.419 199 D N 1.162 121.548 120.400 -0.023 0.000 2.469 199 D HA 0.130 4.770 4.640 0.000 0.000 0.213 199 D C -0.130 176.133 176.300 -0.062 0.000 1.135 199 D CA 0.119 54.076 54.000 -0.072 0.000 0.834 199 D CB 0.422 41.140 40.800 -0.138 0.000 1.009 199 D HN 0.238 nan 8.370 nan 0.000 0.507 200 c N -0.052 118.518 118.600 -0.050 0.000 2.531 200 c HA 0.774 5.344 4.570 0.000 0.000 0.369 200 c C -0.014 174.124 174.090 0.080 0.000 1.258 200 c CA -0.606 55.616 56.329 -0.179 0.000 1.876 200 c CB 2.158 44.404 42.510 -0.439 0.000 2.256 200 c HN -0.086 nan 8.230 nan 0.000 0.510 201 V N 0.634 120.567 119.914 0.032 0.000 2.760 201 V HA 0.543 4.663 4.120 0.000 0.000 0.309 201 V C -0.777 175.374 176.094 0.095 0.000 1.077 201 V CA -0.519 61.827 62.300 0.077 0.000 0.910 201 V CB 1.712 33.460 31.823 -0.124 0.000 1.008 201 V HN 1.112 nan 8.190 nan 0.000 0.424 202 H N 2.155 121.131 119.070 -0.156 0.000 2.821 202 H HA 0.790 5.346 4.556 0.000 0.000 0.373 202 H C -1.139 174.028 175.328 -0.268 0.000 1.165 202 H CA -1.124 54.754 56.048 -0.283 0.000 1.154 202 H CB 2.487 31.887 29.762 -0.603 0.000 1.765 202 H HN 0.649 nan 8.280 nan 0.000 0.549 203 I N 4.424 124.831 120.570 -0.272 0.000 2.331 203 I HA 0.260 4.431 4.170 0.000 0.000 0.292 203 I C 0.048 176.004 176.117 -0.269 0.000 0.998 203 I CA -0.790 60.379 61.300 -0.219 0.000 1.267 203 I CB 0.645 38.554 38.000 -0.151 0.000 1.386 203 I HN 0.623 nan 8.210 nan 0.000 0.476 204 V N 4.344 124.103 119.914 -0.258 0.000 3.553 204 V HA 0.466 4.586 4.120 0.000 0.000 0.287 204 V C -0.079 175.950 176.094 -0.109 0.000 1.111 204 V CA -0.723 61.431 62.300 -0.244 0.000 0.950 204 V CB 0.860 32.522 31.823 -0.268 0.000 1.243 204 V HN 0.590 nan 8.190 nan 0.000 0.443 205 D N 2.972 123.323 120.400 -0.081 0.000 2.359 205 D HA 0.254 4.894 4.640 0.000 0.000 0.250 205 D C 0.463 176.741 176.300 -0.036 0.000 1.264 205 D CA 1.134 55.108 54.000 -0.044 0.000 0.911 205 D CB 0.093 40.874 40.800 -0.032 0.000 1.056 205 D HN 0.906 nan 8.370 nan 0.000 0.499 206 N N 1.453 120.138 118.700 -0.026 0.000 2.715 206 N HA -0.150 4.590 4.740 0.000 0.000 0.144 206 N C 1.061 176.563 175.510 -0.013 0.000 1.517 206 N CA 0.669 53.707 53.050 -0.021 0.000 2.592 206 N CB -1.247 37.224 38.487 -0.025 0.000 1.304 206 N HN 0.540 nan 8.380 nan 0.000 0.959 207 G N 0.918 109.716 108.800 -0.003 0.000 2.225 207 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 207 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 207 G C -0.012 174.933 174.900 0.076 0.000 0.988 207 G CA 0.580 45.701 45.100 0.035 0.000 0.625 207 G HN 0.462 nan 8.290 nan 0.000 0.527 208 L N -0.239 120.997 121.223 0.022 0.000 2.464 208 L HA 0.483 4.823 4.340 0.000 0.000 0.264 208 L C 0.748 177.730 176.870 0.187 0.000 1.199 208 L CA -0.645 54.197 54.840 0.004 0.000 0.818 208 L CB 0.243 42.285 42.059 -0.028 0.000 1.102 208 L HN 0.146 nan 8.230 nan 0.000 0.473 209 W N 0.806 122.009 121.300 -0.162 0.000 2.578 209 W HA 0.446 5.106 4.660 -0.001 0.000 0.346 209 W C -0.121 176.453 176.519 0.091 0.000 1.075 209 W CA -1.024 56.217 57.345 -0.175 0.000 1.233 209 W CB 0.667 29.804 29.460 -0.538 0.000 1.358 209 W HN 0.336 nan 8.180 nan 0.000 0.574 210 N N 1.342 120.277 118.700 0.392 0.000 2.287 210 N HA 0.204 4.944 4.740 0.000 0.000 0.289 210 N C -1.534 174.282 175.510 0.510 0.000 1.066 210 N CA -0.505 52.808 53.050 0.439 0.000 0.841 210 N CB 1.388 40.057 38.487 0.303 0.000 1.599 210 N HN 0.318 nan 8.380 nan 0.000 0.476 211 D N 2.325 122.971 120.400 0.409 0.000 2.304 211 D HA 0.377 5.017 4.640 0.000 0.000 0.250 211 D C -0.346 176.075 176.300 0.202 0.000 1.107 211 D CA -0.077 54.123 54.000 0.333 0.000 0.885 211 D CB 1.122 42.106 40.800 0.306 0.000 1.192 211 D HN 0.459 nan 8.370 nan 0.000 0.436 212 I N 0.073 120.696 120.570 0.088 0.000 3.095 212 I HA 0.278 4.449 4.170 0.000 0.000 0.310 212 I C -0.603 175.500 176.117 -0.023 0.000 1.196 212 I CA -0.783 60.494 61.300 -0.039 0.000 0.985 212 I CB 2.281 40.000 38.000 -0.467 0.000 1.250 212 I HN 0.425 nan 8.210 nan 0.000 0.446 213 S N 2.664 118.293 115.700 -0.118 0.000 2.533 213 S HA 0.053 4.523 4.470 0.000 0.000 0.282 213 S C 1.158 175.757 174.600 -0.001 0.000 1.304 213 S CA -0.218 57.868 58.200 -0.191 0.000 1.063 213 S CB 0.183 63.065 63.200 -0.530 0.000 0.881 213 S HN 0.758 nan 8.310 nan 0.000 0.493 214 c N 4.140 122.713 118.600 -0.045 0.000 2.422 214 c HA -0.010 4.560 4.570 0.000 0.000 0.286 214 c C 2.392 176.517 174.090 0.058 0.000 1.412 214 c CA 0.311 56.607 56.329 -0.056 0.000 1.786 214 c CB -1.530 40.907 42.510 -0.120 0.000 1.835 214 c HN 0.901 nan 8.230 nan 0.000 0.533 215 Q N 0.593 120.413 119.800 0.033 0.000 2.424 215 Q HA 0.270 4.610 4.340 0.000 0.000 0.204 215 Q C 1.071 177.119 176.000 0.080 0.000 0.933 215 Q CA 0.413 56.241 55.803 0.041 0.000 0.929 215 Q CB -0.059 28.673 28.738 -0.010 0.000 1.037 215 Q HN 0.675 nan 8.270 nan 0.000 0.511 216 A N 0.189 123.082 122.820 0.122 0.000 2.366 216 A HA 0.415 4.736 4.320 0.000 0.000 0.249 216 A C -0.117 177.549 177.584 0.136 0.000 1.084 216 A CA -0.334 51.745 52.037 0.071 0.000 0.794 216 A CB 0.627 19.661 19.000 0.057 0.000 1.034 216 A HN 0.116 nan 8.150 nan 0.000 0.491 217 S N 1.350 116.963 115.700 -0.146 0.000 2.422 217 S HA 0.548 5.018 4.470 0.000 0.000 0.308 217 S C -0.557 173.688 174.600 -0.592 0.000 1.097 217 S CA -0.427 57.686 58.200 -0.144 0.000 1.099 217 S CB 0.101 63.247 63.200 -0.090 0.000 0.976 217 S HN 0.679 nan 8.310 nan 0.000 0.471 218 H N 0.584 119.550 119.070 -0.174 0.000 2.946 218 H HA 0.336 4.893 4.556 0.000 0.000 0.365 218 H C -0.159 175.120 175.328 -0.082 0.000 1.197 218 H CA -0.649 55.199 56.048 -0.333 0.000 1.131 218 H CB 1.283 30.490 29.762 -0.925 0.000 1.849 218 H HN 0.381 nan 8.280 nan 0.000 0.555 219 T N 1.436 116.039 114.554 0.082 0.000 2.908 219 T HA 0.196 4.546 4.350 0.000 0.000 0.301 219 T C 0.487 175.266 174.700 0.131 0.000 1.019 219 T CA -0.070 62.089 62.100 0.098 0.000 1.152 219 T CB 0.041 68.962 68.868 0.088 0.000 0.966 219 T HN 0.558 nan 8.240 nan 0.000 0.540 220 A N 3.754 126.639 122.820 0.107 0.000 2.309 220 A HA 0.561 4.882 4.320 0.000 0.000 0.290 220 A C -0.234 177.372 177.584 0.036 0.000 1.206 220 A CA -0.552 51.541 52.037 0.093 0.000 0.850 220 A CB 0.259 19.295 19.000 0.059 0.000 1.118 220 A HN 0.686 nan 8.150 nan 0.000 0.523 221 V N 2.959 122.897 119.914 0.040 0.000 2.525 221 V HA 0.299 4.419 4.120 0.000 0.000 0.299 221 V C -0.279 175.817 176.094 0.003 0.000 1.034 221 V CA -0.637 61.673 62.300 0.017 0.000 0.863 221 V CB 1.175 33.001 31.823 0.006 0.000 0.999 221 V HN 1.023 nan 8.190 nan 0.000 0.423 222 c N 4.000 122.579 118.600 -0.034 0.000 2.397 222 c HA 0.783 5.353 4.570 0.000 0.000 0.343 222 c C 0.227 174.155 174.090 -0.271 0.000 1.188 222 c CA -0.687 55.525 56.329 -0.195 0.000 1.992 222 c CB 1.108 43.443 42.510 -0.292 0.000 2.358 222 c HN 1.019 nan 8.230 nan 0.000 0.518 223 E N 0.750 120.672 120.200 -0.464 0.000 2.277 223 E HA 0.770 5.120 4.350 0.000 0.000 0.266 223 E C -1.800 174.245 176.600 -0.925 0.000 0.901 223 E CA -0.403 55.697 56.400 -0.500 0.000 0.782 223 E CB 1.319 30.930 29.700 -0.148 0.000 1.228 223 E HN 0.504 nan 8.360 nan 0.000 0.424 224 F N 0.630 120.329 119.950 -0.419 0.000 2.577 224 F HA 0.433 4.959 4.527 -0.001 0.000 0.318 224 F C -2.242 173.480 175.800 -0.129 0.000 1.065 224 F CA -2.521 55.330 58.000 -0.248 0.000 0.929 224 F CB 1.868 40.684 39.000 -0.307 0.000 1.237 224 F HN 0.341 nan 8.300 nan 0.000 0.468 225 P HA 0.106 nan 4.420 nan 0.000 0.266 225 P C -0.516 176.842 177.300 0.096 0.000 1.193 225 P CA -0.009 63.133 63.100 0.070 0.000 0.770 225 P CB 0.424 32.167 31.700 0.072 0.000 0.836 226 A N 0.000 122.845 122.820 0.041 0.000 2.254 226 A HA 0.000 4.320 4.320 0.000 0.000 0.244 226 A CA 0.000 52.060 52.037 0.039 0.000 0.836 226 A CB 0.000 19.009 19.000 0.016 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486