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 1kwy_1_C DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQAS HTAVcEFPA 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 -0.002 0.000 0.831 74 I N 1.433 122.002 120.570 -0.001 0.000 2.132 74 I HA -0.347 3.823 4.170 -0.000 0.000 0.238 74 I C 2.240 178.356 176.117 -0.002 0.000 1.012 74 I CA 2.864 64.163 61.300 -0.001 0.000 1.288 74 I CB -1.846 36.153 38.000 -0.001 0.000 0.997 74 I HN 0.644 nan 8.210 nan 0.000 0.402 75 E N 0.350 120.549 120.200 -0.001 0.000 2.085 75 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 75 E C 2.298 178.897 176.600 -0.002 0.000 0.994 75 E CA 1.139 57.538 56.400 -0.002 0.000 0.801 75 E CB -0.325 29.374 29.700 -0.001 0.000 0.743 75 E HN 0.359 nan 8.360 nan 0.000 0.453 76 V N 1.162 121.075 119.914 -0.002 0.000 2.295 76 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 76 V C 1.966 178.059 176.094 -0.002 0.000 1.049 76 V CA 1.934 64.233 62.300 -0.002 0.000 1.024 76 V CB -0.418 31.404 31.823 -0.002 0.000 0.648 76 V HN 0.222 nan 8.190 nan 0.000 0.447 77 K N -0.324 120.075 120.400 -0.002 0.000 2.097 77 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 77 K C 2.103 178.701 176.600 -0.002 0.000 1.049 77 K CA 1.324 57.610 56.287 -0.002 0.000 0.933 77 K CB -0.378 32.121 32.500 -0.002 0.000 0.717 77 K HN 0.245 nan 8.250 nan 0.000 0.442 78 L N 1.100 122.321 121.223 -0.002 0.000 2.056 78 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 78 L C 2.234 179.103 176.870 -0.002 0.000 1.078 78 L CA 1.635 56.474 54.840 -0.002 0.000 0.749 78 L CB -0.585 41.474 42.059 -0.002 0.000 0.901 78 L HN 0.129 nan 8.230 nan 0.000 0.433 79 A N -0.602 122.216 122.820 -0.002 0.000 1.898 79 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 79 A C 2.168 179.751 177.584 -0.003 0.000 1.181 79 A CA 1.811 53.846 52.037 -0.002 0.000 0.620 79 A CB -0.947 18.052 19.000 -0.002 0.000 0.819 79 A HN 0.608 nan 8.150 nan 0.000 0.442 80 N N -0.402 118.296 118.700 -0.003 0.000 2.084 80 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 80 N C 1.748 177.256 175.510 -0.003 0.000 1.030 80 N CA 2.082 55.130 53.050 -0.003 0.000 0.849 80 N CB -0.346 38.139 38.487 -0.003 0.000 1.012 80 N HN 0.478 nan 8.380 nan 0.000 0.423 81 M N 0.044 119.642 119.600 -0.003 0.000 2.279 81 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 81 M C 2.033 178.331 176.300 -0.003 0.000 1.062 81 M CA 1.233 56.531 55.300 -0.003 0.000 1.099 81 M CB -0.269 32.329 32.600 -0.003 0.000 1.394 81 M HN 0.365 nan 8.290 nan 0.000 0.426 82 E N 0.641 120.839 120.200 -0.003 0.000 2.106 82 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 82 E C 1.934 178.532 176.600 -0.004 0.000 0.984 82 E CA 1.202 57.601 56.400 -0.003 0.000 0.806 82 E CB 0.087 29.785 29.700 -0.003 0.000 0.750 82 E HN 0.476 nan 8.360 nan 0.000 0.458 83 A N 1.198 124.016 122.820 -0.004 0.000 1.930 83 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 83 A C 1.979 179.560 177.584 -0.005 0.000 1.175 83 A CA 1.189 53.223 52.037 -0.004 0.000 0.627 83 A CB -0.332 18.665 19.000 -0.004 0.000 0.815 83 A HN 0.209 nan 8.150 nan 0.000 0.443 84 E N 0.139 120.336 120.200 -0.005 0.000 2.077 84 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 84 E C 1.987 178.584 176.600 -0.005 0.000 0.989 84 E CA 1.138 57.535 56.400 -0.005 0.000 0.800 84 E CB -0.399 29.298 29.700 -0.005 0.000 0.746 84 E HN 0.734 nan 8.360 nan 0.000 0.452 85 I N 1.773 122.341 120.570 -0.005 0.000 2.179 85 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 85 I C 2.024 178.138 176.117 -0.005 0.000 1.088 85 I CA 0.851 62.148 61.300 -0.005 0.000 1.357 85 I CB -0.340 37.658 38.000 -0.004 0.000 1.051 85 I HN 0.034 nan 8.210 nan 0.000 0.409 86 N N 0.351 119.048 118.700 -0.005 0.000 2.166 86 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 86 N C 1.835 177.341 175.510 -0.007 0.000 1.019 86 N CA 1.685 54.731 53.050 -0.005 0.000 0.856 86 N CB -0.463 38.021 38.487 -0.005 0.000 0.993 86 N HN 0.334 nan 8.380 nan 0.000 0.426 87 T N 1.822 116.372 114.554 -0.007 0.000 2.821 87 T HA 0.041 4.391 4.350 -0.000 0.000 0.267 87 T C 2.149 176.844 174.700 -0.009 0.000 1.046 87 T CA 0.490 62.584 62.100 -0.008 0.000 1.139 87 T CB -0.089 68.774 68.868 -0.008 0.000 0.871 87 T HN 0.138 nan 8.240 nan 0.000 0.454 88 L N 0.382 121.600 121.223 -0.008 0.000 2.093 88 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 88 L C 2.590 179.454 176.870 -0.009 0.000 1.085 88 L CA 1.262 56.097 54.840 -0.009 0.000 0.755 88 L CB -0.360 41.694 42.059 -0.008 0.000 0.904 88 L HN 0.222 nan 8.230 nan 0.000 0.435 89 K N -0.590 119.806 120.400 -0.007 0.000 2.097 89 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 89 K C 2.265 178.860 176.600 -0.008 0.000 1.050 89 K CA 1.400 57.683 56.287 -0.006 0.000 0.938 89 K CB -0.092 32.405 32.500 -0.004 0.000 0.718 89 K HN 0.159 nan 8.250 nan 0.000 0.442 90 S N 1.337 117.032 115.700 -0.009 0.000 2.368 90 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 90 S C 1.749 176.341 174.600 -0.014 0.000 1.029 90 S CA 1.195 59.388 58.200 -0.011 0.000 0.988 90 S CB -0.054 63.139 63.200 -0.012 0.000 0.838 90 S HN 0.267 nan 8.310 nan 0.000 0.462 91 K N 0.641 121.033 120.400 -0.014 0.000 2.057 91 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 91 K C 2.089 178.680 176.600 -0.015 0.000 1.049 91 K CA 0.957 57.235 56.287 -0.015 0.000 0.931 91 K CB -0.369 32.123 32.500 -0.014 0.000 0.714 91 K HN 0.172 nan 8.250 nan 0.000 0.440 92 L N 1.966 123.181 121.223 -0.014 0.000 2.131 92 L HA -0.149 4.190 4.340 -0.000 0.000 0.210 92 L C 2.174 179.037 176.870 -0.012 0.000 1.092 92 L CA 1.741 56.572 54.840 -0.014 0.000 0.759 92 L CB -0.394 41.657 42.059 -0.013 0.000 0.903 92 L HN 0.191 nan 8.230 nan 0.000 0.435 93 E N -0.620 119.574 120.200 -0.010 0.000 2.106 93 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 93 E C 2.279 178.872 176.600 -0.013 0.000 0.984 93 E CA 1.279 57.674 56.400 -0.008 0.000 0.806 93 E CB -0.197 29.498 29.700 -0.008 0.000 0.750 93 E HN 0.616 nan 8.360 nan 0.000 0.458 94 L N 0.547 121.759 121.223 -0.018 0.000 2.056 94 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 94 L C 2.324 179.183 176.870 -0.018 0.000 1.078 94 L CA 1.496 56.321 54.840 -0.025 0.000 0.749 94 L CB -0.296 41.746 42.059 -0.028 0.000 0.901 94 L HN 0.200 nan 8.230 nan 0.000 0.433 95 T N -0.158 114.388 114.554 -0.012 0.000 2.746 95 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 95 T C 1.535 176.245 174.700 0.016 0.000 1.039 95 T CA 2.003 64.101 62.100 -0.004 0.000 1.142 95 T CB -0.424 68.433 68.868 -0.018 0.000 0.866 95 T HN 0.491 nan 8.240 nan 0.000 0.444 96 N N 0.379 119.085 118.700 0.010 0.000 2.166 96 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 96 N C 1.988 177.512 175.510 0.023 0.000 1.019 96 N CA 0.839 53.907 53.050 0.030 0.000 0.856 96 N CB 0.003 38.498 38.487 0.015 0.000 0.993 96 N HN 0.370 nan 8.380 nan 0.000 0.426 97 K N 0.603 121.000 120.400 -0.005 0.000 2.057 97 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 97 K C 1.960 178.554 176.600 -0.010 0.000 1.049 97 K CA 0.809 57.078 56.287 -0.030 0.000 0.931 97 K CB -0.219 32.252 32.500 -0.048 0.000 0.714 97 K HN 0.092 nan 8.250 nan 0.000 0.440 98 L N 0.998 122.228 121.223 0.012 0.000 2.046 98 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 98 L C 2.325 179.269 176.870 0.122 0.000 1.077 98 L CA 1.828 56.703 54.840 0.059 0.000 0.747 98 L CB -0.647 41.435 42.059 0.039 0.000 0.896 98 L HN 0.300 nan 8.230 nan 0.000 0.432 99 H N -0.788 118.272 119.070 -0.016 0.000 2.357 99 H HA -0.109 4.447 4.556 -0.000 0.000 0.301 99 H C 1.949 177.216 175.328 -0.102 0.000 1.082 99 H CA 1.217 57.241 56.048 -0.039 0.000 1.342 99 H CB 0.350 30.083 29.762 -0.049 0.000 1.389 99 H HN 0.479 nan 8.280 nan 0.000 0.511 100 A N 0.913 123.592 122.820 -0.235 0.000 1.902 100 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 100 A C 2.289 179.608 177.584 -0.441 0.000 1.181 100 A CA 1.381 53.072 52.037 -0.577 0.000 0.623 100 A CB -1.184 17.482 19.000 -0.557 0.000 0.818 100 A HN 0.535 nan 8.150 nan 0.000 0.443 101 F N 2.079 121.834 119.950 -0.325 0.000 2.095 101 F HA -0.216 4.311 4.527 -0.001 0.000 0.298 101 F C 2.777 178.461 175.800 -0.193 0.000 1.104 101 F CA 2.153 60.017 58.000 -0.227 0.000 1.232 101 F CB -0.469 38.447 39.000 -0.140 0.000 0.987 101 F HN 0.314 nan 8.300 nan 0.000 0.475 102 S N -0.239 115.383 115.700 -0.130 0.000 2.447 102 S HA -0.197 4.273 4.470 -0.000 0.000 0.233 102 S C 1.861 176.313 174.600 -0.247 0.000 1.006 102 S CA 1.240 59.324 58.200 -0.193 0.000 0.957 102 S CB -0.780 62.405 63.200 -0.025 0.000 0.773 102 S HN 0.536 nan 8.310 nan 0.000 0.507 103 M N 0.747 120.153 119.600 -0.323 0.000 2.618 103 M HA 0.235 4.715 4.480 -0.000 0.000 0.240 103 M C 1.575 177.760 176.300 -0.193 0.000 1.123 103 M CA 0.662 55.803 55.300 -0.265 0.000 1.060 103 M CB 0.105 32.500 32.600 -0.341 0.000 1.535 103 M HN 0.654 nan 8.290 nan 0.000 0.507 104 G N 1.009 109.638 108.800 -0.284 0.000 2.179 104 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 104 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 104 G C 0.093 174.875 174.900 -0.197 0.000 0.990 104 G CA -0.121 44.849 45.100 -0.217 0.000 0.646 104 G HN 0.381 nan 8.290 nan 0.000 0.517 105 K N 1.700 121.894 120.400 -0.344 0.000 2.430 105 K HA 0.298 4.618 4.320 -0.000 0.000 0.280 105 K C 0.545 177.064 176.600 -0.136 0.000 1.063 105 K CA 0.300 56.380 56.287 -0.344 0.000 1.071 105 K CB 0.320 32.386 32.500 -0.724 0.000 0.899 105 K HN 0.119 nan 8.250 nan 0.000 0.473 106 K N 2.986 123.357 120.400 -0.048 0.000 2.118 106 K HA 0.193 4.513 4.320 -0.000 0.000 0.267 106 K C -0.306 176.300 176.600 0.009 0.000 0.991 106 K CA -0.494 55.790 56.287 -0.006 0.000 0.916 106 K CB 1.350 33.855 32.500 0.009 0.000 1.041 106 K HN 0.627 nan 8.250 nan 0.000 0.455 107 S N 0.646 116.361 115.700 0.025 0.000 2.593 107 S HA 0.064 4.534 4.470 -0.000 0.000 0.300 107 S C 1.247 175.856 174.600 0.015 0.000 1.267 107 S CA 0.996 59.208 58.200 0.020 0.000 1.065 107 S CB -0.192 63.021 63.200 0.022 0.000 0.807 107 S HN 0.829 nan 8.310 nan 0.000 0.499 108 G N 2.418 111.226 108.800 0.013 0.000 2.212 108 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.267 108 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.267 108 G C -0.077 174.832 174.900 0.016 0.000 1.002 108 G CA 0.415 45.524 45.100 0.014 0.000 0.729 108 G HN 0.527 nan 8.290 nan 0.000 0.517 109 K N 0.272 120.685 120.400 0.021 0.000 2.259 109 K HA 0.405 4.725 4.320 -0.000 0.000 0.249 109 K C 0.619 177.235 176.600 0.026 0.000 0.942 109 K CA -0.781 55.516 56.287 0.018 0.000 0.816 109 K CB 1.812 34.325 32.500 0.022 0.000 1.155 109 K HN 0.552 nan 8.250 nan 0.000 0.428 110 K N 1.124 121.500 120.400 -0.039 0.000 2.258 110 K HA 0.375 4.695 4.320 -0.000 0.000 0.264 110 K C -0.234 176.242 176.600 -0.207 0.000 1.007 110 K CA -0.326 55.889 56.287 -0.120 0.000 0.941 110 K CB 0.226 32.565 32.500 -0.267 0.000 0.966 110 K HN 0.477 nan 8.250 nan 0.000 0.480 111 F N -0.837 118.856 119.950 -0.429 0.000 2.563 111 F HA 0.640 5.168 4.527 0.000 0.000 0.316 111 F C -1.477 174.030 175.800 -0.488 0.000 1.076 111 F CA -1.527 56.221 58.000 -0.421 0.000 0.921 111 F CB 1.094 40.008 39.000 -0.144 0.000 1.209 111 F HN 0.277 nan 8.300 nan 0.000 0.462 112 F N 2.111 122.105 119.950 0.074 0.000 2.450 112 F HA 0.775 5.302 4.527 -0.000 0.000 0.332 112 F C -0.417 175.431 175.800 0.079 0.000 1.093 112 F CA -1.240 56.748 58.000 -0.019 0.000 1.003 112 F CB 2.037 41.031 39.000 -0.010 0.000 1.151 112 F HN 0.411 nan 8.300 nan 0.000 0.474 113 V N 1.006 121.057 119.914 0.229 0.000 2.925 113 V HA 0.736 4.856 4.120 -0.000 0.000 0.311 113 V C -0.536 175.611 176.094 0.089 0.000 1.104 113 V CA -0.669 61.740 62.300 0.182 0.000 0.954 113 V CB 2.245 34.213 31.823 0.243 0.000 1.022 113 V HN 0.838 nan 8.190 nan 0.000 0.427 114 T N 1.174 115.713 114.554 -0.025 0.000 2.900 114 T HA 0.387 4.737 4.350 -0.000 0.000 0.303 114 T C 0.053 174.618 174.700 -0.225 0.000 1.142 114 T CA -0.372 61.647 62.100 -0.135 0.000 1.007 114 T CB 1.591 70.308 68.868 -0.252 0.000 1.156 114 T HN 0.871 nan 8.240 nan 0.000 0.490 115 N N 1.829 120.448 118.700 -0.135 0.000 2.230 115 N HA 0.081 4.821 4.740 -0.000 0.000 0.202 115 N C 0.341 175.852 175.510 0.001 0.000 1.119 115 N CA -0.012 53.008 53.050 -0.049 0.000 0.851 115 N CB -0.416 38.088 38.487 0.029 0.000 0.990 115 N HN 0.803 nan 8.380 nan 0.000 0.497 116 H N -1.111 117.992 119.070 0.055 0.000 3.047 116 H HA -0.174 4.382 4.556 -0.000 0.000 0.263 116 H C -0.528 174.823 175.328 0.038 0.000 1.168 116 H CA 1.199 57.273 56.048 0.043 0.000 1.152 116 H CB -1.677 28.106 29.762 0.035 0.000 1.278 116 H HN 0.650 nan 8.280 nan 0.000 0.339 117 E N 1.033 121.293 120.200 0.099 0.000 2.301 117 E HA 0.384 4.734 4.350 -0.000 0.000 0.275 117 E C -0.024 176.622 176.600 0.076 0.000 1.030 117 E CA -0.580 55.869 56.400 0.081 0.000 0.852 117 E CB 0.917 30.655 29.700 0.063 0.000 1.060 117 E HN 0.237 nan 8.360 nan 0.000 0.401 118 R N 4.417 124.954 120.500 0.062 0.000 2.346 118 R HA 0.504 4.844 4.340 -0.000 0.000 0.311 118 R C -0.141 176.201 176.300 0.071 0.000 0.983 118 R CA -0.295 55.838 56.100 0.055 0.000 0.880 118 R CB 1.296 31.592 30.300 -0.007 0.000 1.100 118 R HN 0.576 nan 8.270 nan 0.000 0.453 119 M N 0.131 119.814 119.600 0.138 0.000 2.880 119 M HA 0.578 5.058 4.480 -0.000 0.000 0.269 119 M C -2.963 173.506 176.300 0.281 0.000 1.248 119 M CA -2.582 52.805 55.300 0.145 0.000 0.821 119 M CB 2.240 34.899 32.600 0.098 0.000 1.650 119 M HN 0.140 nan 8.290 nan 0.000 0.479 120 P HA 0.167 nan 4.420 nan 0.000 0.272 120 P C -0.057 177.253 177.300 0.017 0.000 1.223 120 P CA -0.305 62.920 63.100 0.208 0.000 0.784 120 P CB 0.329 32.092 31.700 0.104 0.000 0.923 121 F N 2.468 122.093 119.950 -0.542 0.000 2.120 121 F HA -0.273 4.254 4.527 0.000 0.000 0.300 121 F C 2.182 177.778 175.800 -0.339 0.000 1.095 121 F CA 2.573 60.071 58.000 -0.837 0.000 1.249 121 F CB -0.863 37.501 39.000 -1.060 0.000 0.995 121 F HN 0.302 nan 8.300 nan 0.000 0.480 122 S N -0.438 115.114 115.700 -0.248 0.000 2.399 122 S HA -0.226 4.243 4.470 -0.000 0.000 0.231 122 S C 1.977 176.432 174.600 -0.242 0.000 1.022 122 S CA 1.327 59.375 58.200 -0.253 0.000 0.983 122 S CB -0.669 62.479 63.200 -0.087 0.000 0.803 122 S HN 0.516 nan 8.310 nan 0.000 0.480 123 K N 0.621 120.925 120.400 -0.161 0.000 2.155 123 K HA 0.106 4.426 4.320 -0.000 0.000 0.203 123 K C 2.053 178.572 176.600 -0.135 0.000 1.052 123 K CA 1.004 57.227 56.287 -0.107 0.000 0.948 123 K CB -0.318 32.161 32.500 -0.035 0.000 0.728 123 K HN 0.284 nan 8.250 nan 0.000 0.448 124 V N 1.927 121.723 119.914 -0.196 0.000 2.307 124 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 124 V C 2.047 177.985 176.094 -0.261 0.000 1.045 124 V CA 1.661 63.857 62.300 -0.173 0.000 1.024 124 V CB -0.358 31.384 31.823 -0.134 0.000 0.651 124 V HN 0.270 nan 8.190 nan 0.000 0.449 125 K N 0.409 120.533 120.400 -0.460 0.000 2.026 125 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 125 K C 2.355 178.821 176.600 -0.223 0.000 1.048 125 K CA 1.532 57.581 56.287 -0.398 0.000 0.929 125 K CB -0.472 31.710 32.500 -0.529 0.000 0.713 125 K HN 0.461 nan 8.250 nan 0.000 0.439 126 A N 1.606 124.312 122.820 -0.190 0.000 1.883 126 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 126 A C 2.124 179.660 177.584 -0.079 0.000 1.186 126 A CA 1.290 53.260 52.037 -0.112 0.000 0.624 126 A CB -0.580 18.366 19.000 -0.090 0.000 0.822 126 A HN 0.233 nan 8.150 nan 0.000 0.444 127 L N -0.077 121.100 121.223 -0.076 0.000 1.994 127 L HA -0.157 4.182 4.340 -0.000 0.000 0.208 127 L C 2.470 179.324 176.870 -0.027 0.000 1.071 127 L CA 2.264 57.082 54.840 -0.036 0.000 0.745 127 L CB -1.038 41.007 42.059 -0.023 0.000 0.892 127 L HN 0.475 nan 8.230 nan 0.000 0.431 128 c N -1.306 117.254 118.600 -0.066 0.000 2.422 128 c HA -0.105 4.465 4.570 -0.000 0.000 0.279 128 c C 3.188 177.237 174.090 -0.067 0.000 1.305 128 c CA 1.058 57.338 56.329 -0.081 0.000 1.757 128 c CB -1.184 41.230 42.510 -0.159 0.000 1.962 128 c HN 0.731 nan 8.230 nan 0.000 0.499 129 S N 0.423 116.080 115.700 -0.071 0.000 2.368 129 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 129 S C 1.826 176.421 174.600 -0.008 0.000 1.029 129 S CA 1.442 59.612 58.200 -0.049 0.000 0.988 129 S CB -0.295 62.869 63.200 -0.061 0.000 0.838 129 S HN 0.679 nan 8.310 nan 0.000 0.462 130 E N 0.353 120.552 120.200 -0.001 0.000 2.118 130 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 130 E C 1.550 178.182 176.600 0.053 0.000 0.992 130 E CA 1.111 57.523 56.400 0.019 0.000 0.804 130 E CB -0.200 29.510 29.700 0.016 0.000 0.741 130 E HN 0.525 nan 8.360 nan 0.000 0.458 131 L N 0.446 121.724 121.223 0.091 0.000 2.612 131 L HA 0.110 4.450 4.340 -0.000 0.000 0.230 131 L C -0.002 177.023 176.870 0.259 0.000 1.140 131 L CA -0.177 54.772 54.840 0.182 0.000 0.896 131 L CB -0.000 42.235 42.059 0.294 0.000 1.065 131 L HN 0.025 nan 8.230 nan 0.000 0.447 132 R N 0.176 120.761 120.500 0.142 0.000 3.422 132 R HA -0.141 4.199 4.340 -0.000 0.000 0.267 132 R C 0.195 176.573 176.300 0.131 0.000 1.074 132 R CA 0.747 56.920 56.100 0.122 0.000 0.718 132 R CB -2.572 27.806 30.300 0.129 0.000 1.157 132 R HN 0.517 nan 8.270 nan 0.000 0.440 133 G N -1.250 107.520 108.800 -0.050 0.000 3.222 133 G HA2 0.779 4.739 3.960 -0.000 0.000 0.263 133 G HA3 0.779 4.739 3.960 -0.000 0.000 0.263 133 G C -0.441 174.255 174.900 -0.339 0.000 1.312 133 G CA 0.326 45.141 45.100 -0.475 0.000 0.934 133 G HN 0.266 nan 8.290 nan 0.000 0.577 134 T N -3.286 111.023 114.554 -0.409 0.000 2.864 134 T HA 0.573 4.923 4.350 -0.000 0.000 0.299 134 T C -0.608 173.973 174.700 -0.198 0.000 1.166 134 T CA -0.606 61.358 62.100 -0.227 0.000 1.007 134 T CB 1.373 70.151 68.868 -0.151 0.000 1.219 134 T HN 0.600 nan 8.240 nan 0.000 0.506 135 V N 1.958 121.805 119.914 -0.111 0.000 2.585 135 V HA 0.450 4.570 4.120 -0.000 0.000 0.296 135 V C 1.416 177.506 176.094 -0.006 0.000 1.035 135 V CA -0.238 62.033 62.300 -0.047 0.000 1.084 135 V CB -0.106 31.728 31.823 0.019 0.000 0.953 135 V HN 1.273 nan 8.190 nan 0.000 0.483 136 A N 6.992 129.812 122.820 0.001 0.000 2.584 136 A HA 0.286 4.606 4.320 -0.000 0.000 0.239 136 A C -0.141 177.430 177.584 -0.022 0.000 1.043 136 A CA 0.542 52.593 52.037 0.022 0.000 0.756 136 A CB -0.399 18.531 19.000 -0.116 0.000 0.963 136 A HN 0.756 nan 8.150 nan 0.000 0.511 137 I N 5.322 125.915 120.570 0.038 0.000 2.468 137 I HA 0.290 4.460 4.170 -0.000 0.000 0.284 137 I C -2.294 173.853 176.117 0.051 0.000 1.038 137 I CA -2.010 59.306 61.300 0.027 0.000 1.083 137 I CB 2.638 40.657 38.000 0.031 0.000 1.223 137 I HN 0.506 nan 8.210 nan 0.000 0.443 138 P HA 0.243 nan 4.420 nan 0.000 0.281 138 P C -0.334 177.037 177.300 0.119 0.000 1.252 138 P CA -0.470 62.672 63.100 0.070 0.000 0.778 138 P CB 1.423 33.210 31.700 0.146 0.000 0.895 139 R N 2.368 122.851 120.500 -0.028 0.000 2.362 139 R HA 0.177 4.517 4.340 -0.000 0.000 0.227 139 R C 0.329 176.459 176.300 -0.283 0.000 0.905 139 R CA 0.193 56.271 56.100 -0.036 0.000 1.067 139 R CB -0.400 29.880 30.300 -0.034 0.000 1.078 139 R HN 0.691 nan 8.270 nan 0.000 0.516 140 N N -3.081 115.198 118.700 -0.703 0.000 3.227 140 N HA 0.181 4.921 4.740 -0.000 0.000 0.241 140 N C 0.122 175.018 175.510 -1.024 0.000 1.480 140 N CA -0.078 52.360 53.050 -1.020 0.000 0.886 140 N CB 0.121 38.399 38.487 -0.348 0.000 1.406 140 N HN -0.215 nan 8.380 nan 0.000 0.514 141 A N -0.318 122.155 122.820 -0.577 0.000 1.940 141 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 141 A C 1.786 179.312 177.584 -0.097 0.000 1.176 141 A CA 2.089 54.032 52.037 -0.157 0.000 0.631 141 A CB -1.057 17.955 19.000 0.019 0.000 0.814 141 A HN 0.824 nan 8.150 nan 0.000 0.446 142 E N -0.059 120.082 120.200 -0.099 0.000 2.031 142 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 142 E C 1.902 178.499 176.600 -0.005 0.000 0.994 142 E CA 1.499 57.880 56.400 -0.031 0.000 0.800 142 E CB -0.202 29.488 29.700 -0.017 0.000 0.752 142 E HN 0.750 nan 8.360 nan 0.000 0.447 143 E N 0.123 120.312 120.200 -0.019 0.000 2.153 143 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 143 E C 1.951 178.521 176.600 -0.050 0.000 0.988 143 E CA 1.023 57.462 56.400 0.065 0.000 0.811 143 E CB -0.179 29.584 29.700 0.106 0.000 0.746 143 E HN 0.233 nan 8.360 nan 0.000 0.466 144 N N 1.327 119.992 118.700 -0.058 0.000 2.120 144 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 144 N C 1.685 177.197 175.510 0.003 0.000 1.024 144 N CA 1.311 54.378 53.050 0.028 0.000 0.852 144 N CB 0.068 38.673 38.487 0.196 0.000 1.003 144 N HN -0.013 nan 8.380 nan 0.000 0.424 145 K N -0.345 120.060 120.400 0.009 0.000 2.103 145 K HA 0.026 4.346 4.320 -0.000 0.000 0.204 145 K C 1.878 178.480 176.600 0.004 0.000 1.052 145 K CA 0.964 57.259 56.287 0.014 0.000 0.945 145 K CB -0.195 32.319 32.500 0.023 0.000 0.722 145 K HN 0.215 nan 8.250 nan 0.000 0.443 146 A N 1.580 124.411 122.820 0.018 0.000 1.883 146 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 146 A C 2.070 179.634 177.584 -0.033 0.000 1.186 146 A CA 1.696 53.778 52.037 0.076 0.000 0.624 146 A CB -0.678 18.475 19.000 0.256 0.000 0.822 146 A HN 0.348 nan 8.150 nan 0.000 0.444 147 I N -0.722 119.666 120.570 -0.303 0.000 2.226 147 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 147 I C 2.809 178.824 176.117 -0.170 0.000 1.100 147 I CA 1.772 62.808 61.300 -0.440 0.000 1.374 147 I CB -0.432 37.191 38.000 -0.628 0.000 1.057 147 I HN 0.553 nan 8.210 nan 0.000 0.413 148 Q N 1.299 121.040 119.800 -0.099 0.000 2.061 148 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 148 Q C 2.038 178.035 176.000 -0.004 0.000 0.984 148 Q CA 1.923 57.704 55.803 -0.036 0.000 0.846 148 Q CB 0.005 28.740 28.738 -0.004 0.000 0.902 148 Q HN 0.535 nan 8.270 nan 0.000 0.421 149 E N -0.556 119.650 120.200 0.010 0.000 2.110 149 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 149 E C 2.095 178.730 176.600 0.058 0.000 0.988 149 E CA 1.311 57.733 56.400 0.036 0.000 0.804 149 E CB 0.100 29.826 29.700 0.045 0.000 0.745 149 E HN 0.213 nan 8.360 nan 0.000 0.458 150 V N 1.401 121.350 119.914 0.058 0.000 2.270 150 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 150 V C 2.329 178.474 176.094 0.085 0.000 1.043 150 V CA 1.928 64.278 62.300 0.083 0.000 1.014 150 V CB -0.676 31.204 31.823 0.095 0.000 0.645 150 V HN 0.315 nan 8.190 nan 0.000 0.447 151 A N -1.496 121.348 122.820 0.040 0.000 1.873 151 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 151 A C 1.809 179.460 177.584 0.110 0.000 1.186 151 A CA 2.062 54.133 52.037 0.057 0.000 0.616 151 A CB -0.292 18.708 19.000 0.001 0.000 0.823 151 A HN 0.573 nan 8.150 nan 0.000 0.442 152 K N -2.270 118.171 120.400 0.069 0.000 3.606 152 K HA -0.190 4.130 4.320 -0.000 0.000 0.279 152 K C 0.416 177.039 176.600 0.038 0.000 1.137 152 K CA 1.558 57.879 56.287 0.056 0.000 1.058 152 K CB -2.169 30.372 32.500 0.068 0.000 1.343 152 K HN 0.819 nan 8.250 nan 0.000 0.462 153 T N -2.938 111.641 114.554 0.042 0.000 2.654 153 T HA 0.456 4.806 4.350 -0.000 0.000 0.289 153 T C -0.192 174.516 174.700 0.014 0.000 1.062 153 T CA -0.357 61.761 62.100 0.029 0.000 1.041 153 T CB 1.609 70.501 68.868 0.040 0.000 1.417 153 T HN 0.149 nan 8.240 nan 0.000 0.510 154 S N 0.106 115.819 115.700 0.020 0.000 2.549 154 S HA 0.594 5.064 4.470 -0.000 0.000 0.283 154 S C 0.024 174.602 174.600 -0.037 0.000 1.320 154 S CA -0.444 57.743 58.200 -0.022 0.000 1.058 154 S CB -0.154 63.065 63.200 0.032 0.000 0.882 154 S HN 1.451 nan 8.310 nan 0.000 0.498 155 A N 2.705 125.438 122.820 -0.146 0.000 2.486 155 A HA 0.701 5.021 4.320 -0.000 0.000 0.300 155 A C -0.652 176.823 177.584 -0.182 0.000 1.048 155 A CA -0.943 51.025 52.037 -0.116 0.000 0.696 155 A CB 0.726 19.697 19.000 -0.049 0.000 1.278 155 A HN 0.751 nan 8.150 nan 0.000 0.405 156 F N 1.090 121.047 119.950 0.011 0.000 2.506 156 F HA 0.396 4.923 4.527 -0.000 0.000 0.351 156 F C 0.576 176.347 175.800 -0.048 0.000 1.136 156 F CA 0.500 58.504 58.000 0.008 0.000 1.298 156 F CB 0.661 39.815 39.000 0.257 0.000 1.145 156 F HN 0.349 nan 8.300 nan 0.000 0.593 157 L N 1.353 122.636 121.223 0.099 0.000 2.322 157 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 157 L C 0.882 177.815 176.870 0.105 0.000 1.012 157 L CA -0.956 53.848 54.840 -0.061 0.000 0.815 157 L CB 1.509 43.325 42.059 -0.406 0.000 1.295 157 L HN 0.719 nan 8.230 nan 0.000 0.438 158 G N 2.358 111.225 108.800 0.111 0.000 3.455 158 G HA2 0.411 4.371 3.960 -0.000 0.000 0.250 158 G HA3 0.411 4.371 3.960 -0.000 0.000 0.250 158 G C -0.128 174.895 174.900 0.205 0.000 1.071 158 G CA 0.093 45.328 45.100 0.226 0.000 1.812 158 G HN 0.327 nan 8.290 nan 0.000 0.643 159 I N 0.759 121.378 120.570 0.083 0.000 2.569 159 I HA 0.520 4.690 4.170 -0.000 0.000 0.290 159 I C -0.212 175.941 176.117 0.060 0.000 1.088 159 I CA -0.719 60.630 61.300 0.082 0.000 1.047 159 I CB 2.756 40.754 38.000 -0.004 0.000 1.237 159 I HN 0.182 nan 8.210 nan 0.000 0.421 160 T N -0.029 114.590 114.554 0.108 0.000 2.821 160 T HA 0.358 4.708 4.350 -0.000 0.000 0.306 160 T C -0.963 173.609 174.700 -0.213 0.000 1.313 160 T CA -0.730 61.367 62.100 -0.005 0.000 1.012 160 T CB 2.135 70.903 68.868 -0.167 0.000 1.298 160 T HN 0.670 nan 8.240 nan 0.000 0.502 161 D N -0.300 119.753 120.400 -0.578 0.000 2.670 161 D HA 0.177 4.817 4.640 -0.000 0.000 0.255 161 D C 0.655 176.737 176.300 -0.363 0.000 1.286 161 D CA -0.418 53.154 54.000 -0.714 0.000 0.830 161 D CB 0.204 40.145 40.800 -1.432 0.000 1.065 161 D HN 0.761 nan 8.370 nan 0.000 0.486 162 E N 0.015 120.084 120.200 -0.218 0.000 2.110 162 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 162 E C 1.888 178.429 176.600 -0.097 0.000 0.988 162 E CA 0.999 57.325 56.400 -0.123 0.000 0.804 162 E CB 0.339 30.003 29.700 -0.061 0.000 0.745 162 E HN 0.149 nan 8.360 nan 0.000 0.458 163 V N 0.413 120.271 119.914 -0.093 0.000 2.323 163 V HA -0.103 4.017 4.120 -0.000 0.000 0.244 163 V C 0.935 176.983 176.094 -0.076 0.000 1.041 163 V CA 1.348 63.609 62.300 -0.065 0.000 1.025 163 V CB 0.015 31.811 31.823 -0.046 0.000 0.656 163 V HN 0.143 nan 8.190 nan 0.000 0.451 164 T N 0.234 114.722 114.554 -0.109 0.000 3.050 164 T HA 0.303 4.653 4.350 -0.000 0.000 0.310 164 T C -0.708 173.899 174.700 -0.155 0.000 0.978 164 T CA -0.445 61.593 62.100 -0.103 0.000 1.013 164 T CB 1.786 70.608 68.868 -0.077 0.000 1.000 164 T HN 0.291 nan 8.240 nan 0.000 0.447 165 E N 1.860 121.978 120.200 -0.138 0.000 2.652 165 E HA 0.308 4.658 4.350 -0.000 0.000 0.255 165 E C 1.421 177.928 176.600 -0.155 0.000 0.952 165 E CA 1.819 58.123 56.400 -0.161 0.000 0.947 165 E CB -0.360 29.279 29.700 -0.102 0.000 0.912 165 E HN 0.941 nan 8.360 nan 0.000 0.489 166 G N 4.114 112.787 108.800 -0.213 0.000 2.241 166 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 166 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 166 G C -0.189 174.660 174.900 -0.085 0.000 0.998 166 G CA 0.226 45.263 45.100 -0.105 0.000 0.621 166 G HN 0.521 nan 8.290 nan 0.000 0.519 167 Q N 0.604 120.293 119.800 -0.184 0.000 2.466 167 Q HA 0.558 4.898 4.340 -0.000 0.000 0.242 167 Q C -0.569 175.321 176.000 -0.183 0.000 1.046 167 Q CA -0.421 55.326 55.803 -0.092 0.000 0.841 167 Q CB 0.350 29.046 28.738 -0.070 0.000 1.193 167 Q HN 0.346 nan 8.270 nan 0.000 0.508 168 F N 2.641 122.605 119.950 0.022 0.000 2.456 168 F HA 0.275 4.802 4.527 -0.000 0.000 0.358 168 F C 0.721 176.491 175.800 -0.051 0.000 1.095 168 F CA 0.285 58.304 58.000 0.032 0.000 1.216 168 F CB 0.598 39.700 39.000 0.169 0.000 1.125 168 F HN 0.227 nan 8.300 nan 0.000 0.549 169 M N 3.230 122.851 119.600 0.034 0.000 2.644 169 M HA 0.348 4.828 4.480 -0.000 0.000 0.304 169 M C -0.888 175.394 176.300 -0.031 0.000 1.215 169 M CA -1.027 54.244 55.300 -0.048 0.000 0.871 169 M CB 1.833 34.433 32.600 -0.001 0.000 1.740 169 M HN 0.431 nan 8.290 nan 0.000 0.464 170 Y N -0.070 120.300 120.300 0.116 0.000 2.336 170 Y HA 0.167 4.717 4.550 -0.000 0.000 0.331 170 Y C 1.668 177.619 175.900 0.085 0.000 1.211 170 Y CA -0.689 57.471 58.100 0.099 0.000 1.346 170 Y CB 0.702 39.214 38.460 0.086 0.000 1.271 170 Y HN 0.528 nan 8.280 nan 0.000 0.538 171 V N -1.617 118.457 119.914 0.267 0.000 2.759 171 V HA -0.192 3.928 4.120 -0.000 0.000 0.256 171 V C 1.417 177.591 176.094 0.133 0.000 1.080 171 V CA 1.921 64.332 62.300 0.185 0.000 1.101 171 V CB -1.265 30.673 31.823 0.192 0.000 0.698 171 V HN 0.961 nan 8.190 nan 0.000 0.477 172 T N -2.178 112.463 114.554 0.144 0.000 3.129 172 T HA 0.489 4.839 4.350 -0.000 0.000 0.251 172 T C 1.030 175.793 174.700 0.105 0.000 1.117 172 T CA 0.524 62.672 62.100 0.080 0.000 1.034 172 T CB -0.543 68.334 68.868 0.015 0.000 0.968 172 T HN 1.878 nan 8.240 nan 0.000 0.526 173 G N -0.587 108.315 108.800 0.168 0.000 2.788 173 G HA2 0.453 4.413 3.960 -0.000 0.000 0.686 173 G HA3 0.453 4.413 3.960 -0.000 0.000 0.686 173 G C 0.013 175.052 174.900 0.233 0.000 1.147 173 G CA -0.592 44.602 45.100 0.156 0.000 0.755 173 G HN 1.898 nan 8.290 nan 0.000 0.634 174 G N 0.423 109.333 108.800 0.183 0.000 2.629 174 G HA2 0.315 4.275 3.960 -0.000 0.000 0.686 174 G HA3 0.315 4.275 3.960 -0.000 0.000 0.686 174 G C -0.152 174.834 174.900 0.144 0.000 1.232 174 G CA 0.062 45.282 45.100 0.199 0.000 0.803 174 G HN 1.171 nan 8.290 nan 0.000 0.638 175 R N -0.385 120.169 120.500 0.090 0.000 2.539 175 R HA 0.395 4.735 4.340 -0.000 0.000 0.275 175 R C 0.724 176.969 176.300 -0.091 0.000 1.077 175 R CA -0.769 55.331 56.100 0.000 0.000 1.097 175 R CB 0.787 31.113 30.300 0.042 0.000 1.018 175 R HN 0.593 nan 8.270 nan 0.000 0.483 176 L N 2.539 123.617 121.223 -0.242 0.000 2.584 176 L HA -0.060 4.280 4.340 -0.000 0.000 0.272 176 L C 0.645 177.546 176.870 0.052 0.000 1.195 176 L CA 1.215 55.872 54.840 -0.304 0.000 0.920 176 L CB 0.777 42.783 42.059 -0.087 0.000 1.173 176 L HN 0.663 nan 8.230 nan 0.000 0.489 177 T N 3.802 118.511 114.554 0.259 0.000 3.139 177 T HA 0.006 4.356 4.350 -0.000 0.000 0.226 177 T C -0.423 174.403 174.700 0.210 0.000 1.010 177 T CA 0.669 62.920 62.100 0.251 0.000 1.487 177 T CB -0.328 68.724 68.868 0.307 0.000 1.204 177 T HN 0.491 nan 8.240 nan 0.000 0.437 178 Y N 3.264 123.652 120.300 0.146 0.000 2.411 178 Y HA 0.417 4.967 4.550 -0.000 0.000 0.333 178 Y C 0.006 175.856 175.900 -0.084 0.000 1.186 178 Y CA -0.751 57.366 58.100 0.029 0.000 1.381 178 Y CB 0.413 38.906 38.460 0.056 0.000 1.273 178 Y HN 0.339 nan 8.280 nan 0.000 0.546 179 S N 3.475 118.463 115.700 -1.188 0.000 2.579 179 S HA 0.407 4.877 4.470 -0.000 0.000 0.272 179 S C -1.232 172.122 174.600 -2.076 0.000 1.141 179 S CA -1.053 56.112 58.200 -1.725 0.000 0.843 179 S CB 1.740 64.378 63.200 -0.937 0.000 1.122 179 S HN 0.719 nan 8.310 nan 0.000 0.468 180 N N 0.128 117.230 118.700 -2.664 0.000 2.628 180 N HA 0.301 5.041 4.740 -0.000 0.000 0.299 180 N C -1.697 173.133 175.510 -1.134 0.000 1.834 180 N CA -0.501 51.582 53.050 -1.613 0.000 0.871 180 N CB 0.130 37.839 38.487 -1.296 0.000 1.377 180 N HN 0.727 nan 8.380 nan 0.000 0.493 181 W N 1.689 122.577 121.300 -0.687 0.000 2.193 181 W HA 0.152 4.812 4.660 0.000 0.000 0.338 181 W C 1.240 177.642 176.519 -0.197 0.000 1.310 181 W CA -0.422 56.747 57.345 -0.293 0.000 1.243 181 W CB 0.606 29.930 29.460 -0.227 0.000 1.165 181 W HN 0.008 nan 8.180 nan 0.000 0.566 182 K N 2.911 123.432 120.400 0.202 0.000 2.219 182 K HA 0.039 4.358 4.320 -0.000 0.000 0.258 182 K C 0.396 177.036 176.600 0.067 0.000 1.008 182 K CA -0.599 55.744 56.287 0.094 0.000 0.928 182 K CB 0.454 33.013 32.500 0.098 0.000 0.983 182 K HN 0.370 nan 8.250 nan 0.000 0.484 183 K N 2.241 122.654 120.400 0.022 0.000 2.484 183 K HA -0.144 4.176 4.320 -0.000 0.000 0.280 183 K C -0.758 175.835 176.600 -0.012 0.000 1.013 183 K CA 0.797 57.084 56.287 -0.001 0.000 1.029 183 K CB 0.192 32.688 32.500 -0.007 0.000 0.902 183 K HN 0.698 nan 8.250 nan 0.000 0.481 184 D N 1.819 122.196 120.400 -0.038 0.000 2.981 184 D HA -0.144 4.495 4.640 -0.000 0.000 0.223 184 D C -0.816 175.433 176.300 -0.086 0.000 1.151 184 D CA 1.148 55.115 54.000 -0.056 0.000 0.827 184 D CB -0.369 40.413 40.800 -0.029 0.000 1.101 184 D HN 0.590 nan 8.370 nan 0.000 0.426 185 E N -0.005 120.118 120.200 -0.127 0.000 2.312 185 E HA 0.438 4.788 4.350 -0.000 0.000 0.267 185 E C -2.290 173.916 176.600 -0.656 0.000 0.894 185 E CA -1.567 54.699 56.400 -0.224 0.000 0.773 185 E CB 2.250 31.943 29.700 -0.011 0.000 1.241 185 E HN -0.011 nan 8.360 nan 0.000 0.432 186 P HA 0.155 nan 4.420 nan 0.000 0.278 186 P C -0.072 177.059 177.300 -0.282 0.000 1.238 186 P CA -0.215 62.469 63.100 -0.694 0.000 0.794 186 P CB 0.791 31.886 31.700 -1.008 0.000 0.955 187 N N 0.359 118.998 118.700 -0.102 0.000 2.160 187 N HA -0.004 4.736 4.740 -0.000 0.000 0.226 187 N C 0.024 175.548 175.510 0.022 0.000 1.256 187 N CA -0.233 52.799 53.050 -0.030 0.000 0.890 187 N CB -0.791 37.702 38.487 0.010 0.000 1.116 187 N HN 0.292 nan 8.380 nan 0.000 0.517 188 D N 1.122 121.554 120.400 0.054 0.000 2.704 188 D HA -0.284 4.356 4.640 -0.000 0.000 0.232 188 D C -0.486 175.845 176.300 0.052 0.000 1.183 188 D CA 0.666 54.702 54.000 0.060 0.000 0.647 188 D CB -1.420 39.391 40.800 0.017 0.000 1.013 188 D HN 0.479 nan 8.370 nan 0.000 0.415 189 H N 0.143 119.220 119.070 0.012 0.000 2.972 189 H HA 0.342 4.898 4.556 -0.000 0.000 0.343 189 H C 1.684 177.020 175.328 0.014 0.000 1.054 189 H CA 1.719 57.773 56.048 0.010 0.000 1.412 189 H CB 0.361 30.130 29.762 0.013 0.000 1.385 189 H HN 0.508 nan 8.280 nan 0.000 0.600 190 G N 3.071 111.504 108.800 -0.611 0.000 2.672 190 G HA2 -0.429 3.530 3.960 -0.000 0.000 0.324 190 G HA3 -0.429 3.530 3.960 -0.000 0.000 0.324 190 G C 1.295 176.149 174.900 -0.077 0.000 1.286 190 G CA 1.837 46.781 45.100 -0.259 0.000 1.004 190 G HN 0.931 nan 8.290 nan 0.000 0.548 191 S N 0.733 116.435 115.700 0.003 0.000 2.537 191 S HA 0.389 4.859 4.470 -0.000 0.000 0.240 191 S C 1.492 176.101 174.600 0.016 0.000 0.981 191 S CA 1.197 59.403 58.200 0.010 0.000 0.948 191 S CB -0.445 62.773 63.200 0.029 0.000 0.759 191 S HN 2.725 nan 8.310 nan 0.000 0.531 192 G N -0.102 108.715 108.800 0.030 0.000 2.627 192 G HA2 0.204 4.164 3.960 -0.000 0.000 0.680 192 G HA3 0.204 4.164 3.960 -0.000 0.000 0.680 192 G C -1.528 173.413 174.900 0.068 0.000 1.341 192 G CA -1.066 44.054 45.100 0.033 0.000 0.835 192 G HN 0.255 nan 8.290 nan 0.000 0.643 193 E N 0.748 120.992 120.200 0.074 0.000 2.302 193 E HA 0.410 4.760 4.350 -0.000 0.000 0.263 193 E C -0.871 175.794 176.600 0.107 0.000 0.897 193 E CA -0.753 55.712 56.400 0.108 0.000 0.809 193 E CB 1.791 31.575 29.700 0.139 0.000 1.270 193 E HN 0.346 nan 8.360 nan 0.000 0.410 194 D N 0.980 121.419 120.400 0.064 0.000 2.433 194 D HA 0.127 4.766 4.640 -0.000 0.000 0.211 194 D C -0.018 176.294 176.300 0.020 0.000 1.114 194 D CA 0.169 54.168 54.000 -0.002 0.000 0.837 194 D CB 0.447 41.198 40.800 -0.082 0.000 0.984 194 D HN 0.242 nan 8.370 nan 0.000 0.505 195 c N -0.006 118.621 118.600 0.044 0.000 2.423 195 c HA 0.749 5.319 4.570 -0.000 0.000 0.378 195 c C 0.103 174.271 174.090 0.130 0.000 1.244 195 c CA -0.632 55.652 56.329 -0.075 0.000 1.978 195 c CB 2.115 44.473 42.510 -0.253 0.000 2.252 195 c HN -0.093 nan 8.230 nan 0.000 0.526 196 V N 1.189 121.129 119.914 0.043 0.000 2.709 196 V HA 0.680 4.800 4.120 -0.000 0.000 0.308 196 V C -0.174 175.830 176.094 -0.151 0.000 1.062 196 V CA -0.276 62.003 62.300 -0.035 0.000 0.901 196 V CB 2.113 33.813 31.823 -0.205 0.000 1.003 196 V HN 1.049 nan 8.190 nan 0.000 0.425 197 T N 1.869 116.267 114.554 -0.260 0.000 2.876 197 T HA 0.723 5.073 4.350 -0.000 0.000 0.289 197 T C -0.621 173.874 174.700 -0.343 0.000 1.014 197 T CA -0.498 61.364 62.100 -0.395 0.000 0.986 197 T CB 1.926 70.411 68.868 -0.639 0.000 1.021 197 T HN 0.619 nan 8.240 nan 0.000 0.458 198 I N 4.394 124.764 120.570 -0.334 0.000 2.325 198 I HA 0.511 4.681 4.170 -0.000 0.000 0.291 198 I C 0.357 176.406 176.117 -0.112 0.000 1.019 198 I CA -0.838 60.339 61.300 -0.205 0.000 1.302 198 I CB 0.623 38.499 38.000 -0.206 0.000 1.401 198 I HN 0.773 nan 8.210 nan 0.000 0.485 199 V N 4.207 124.102 119.914 -0.032 0.000 3.561 199 V HA 0.383 4.503 4.120 -0.000 0.000 0.290 199 V C 0.502 176.596 176.094 -0.001 0.000 1.052 199 V CA -0.484 61.800 62.300 -0.026 0.000 0.973 199 V CB 0.765 32.584 31.823 -0.007 0.000 1.243 199 V HN 0.670 nan 8.190 nan 0.000 0.432 200 D N 1.536 121.937 120.400 0.002 0.000 2.644 200 D HA 0.100 4.740 4.640 -0.000 0.000 0.252 200 D C 0.206 176.514 176.300 0.013 0.000 1.254 200 D CA 0.486 54.491 54.000 0.008 0.000 0.884 200 D CB -0.426 40.378 40.800 0.007 0.000 1.034 200 D HN 0.629 nan 8.370 nan 0.000 0.473 201 N N -1.206 117.507 118.700 0.021 0.000 1.941 201 N HA 0.048 4.788 4.740 -0.000 0.000 0.229 201 N C 1.417 176.948 175.510 0.035 0.000 1.397 201 N CA 0.548 53.612 53.050 0.023 0.000 0.824 201 N CB 1.854 40.353 38.487 0.021 0.000 1.083 201 N HN 0.280 nan 8.380 nan 0.000 0.488 202 G N 1.597 110.430 108.800 0.055 0.000 2.241 202 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 202 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 202 G C 0.142 175.139 174.900 0.162 0.000 0.998 202 G CA 0.236 45.391 45.100 0.092 0.000 0.621 202 G HN 0.181 nan 8.290 nan 0.000 0.519 203 L N -0.392 120.895 121.223 0.107 0.000 2.474 203 L HA 0.482 4.821 4.340 -0.000 0.000 0.259 203 L C 0.694 177.760 176.870 0.326 0.000 1.232 203 L CA -0.448 54.452 54.840 0.099 0.000 0.821 203 L CB 0.185 42.270 42.059 0.043 0.000 1.108 203 L HN 0.196 nan 8.230 nan 0.000 0.495 204 W N 0.448 121.675 121.300 -0.121 0.000 2.706 204 W HA 0.464 5.124 4.660 -0.000 0.000 0.346 204 W C -0.321 176.252 176.519 0.090 0.000 1.071 204 W CA -0.994 56.261 57.345 -0.150 0.000 1.206 204 W CB 0.894 30.020 29.460 -0.557 0.000 1.413 204 W HN 0.293 nan 8.180 nan 0.000 0.542 205 N N 1.463 120.346 118.700 0.305 0.000 2.324 205 N HA 0.199 4.939 4.740 -0.000 0.000 0.285 205 N C -1.570 174.074 175.510 0.223 0.000 1.076 205 N CA -0.485 52.722 53.050 0.261 0.000 0.864 205 N CB 1.340 39.883 38.487 0.094 0.000 1.632 205 N HN 0.330 nan 8.380 nan 0.000 0.478 206 D N 2.404 122.938 120.400 0.223 0.000 2.302 206 D HA 0.406 5.046 4.640 -0.000 0.000 0.248 206 D C -0.282 176.091 176.300 0.122 0.000 1.094 206 D CA -0.064 54.049 54.000 0.188 0.000 0.897 206 D CB 1.172 42.089 40.800 0.195 0.000 1.200 206 D HN 0.465 nan 8.370 nan 0.000 0.429 207 I N -0.062 120.583 120.570 0.125 0.000 3.191 207 I HA 0.272 4.442 4.170 -0.000 0.000 0.313 207 I C -0.670 175.556 176.117 0.181 0.000 1.193 207 I CA -0.777 60.595 61.300 0.119 0.000 0.968 207 I CB 2.272 40.293 38.000 0.034 0.000 1.262 207 I HN 0.428 nan 8.210 nan 0.000 0.456 208 S N 2.467 118.281 115.700 0.189 0.000 2.525 208 S HA 0.023 4.493 4.470 -0.000 0.000 0.285 208 S C 1.180 175.944 174.600 0.273 0.000 1.283 208 S CA -0.129 58.183 58.200 0.187 0.000 1.072 208 S CB 0.039 63.337 63.200 0.163 0.000 0.867 208 S HN 0.742 nan 8.310 nan 0.000 0.492 209 c N 4.416 123.116 118.600 0.167 0.000 2.422 209 c HA -0.017 4.553 4.570 -0.000 0.000 0.286 209 c C 2.437 176.631 174.090 0.174 0.000 1.412 209 c CA 0.248 56.637 56.329 0.100 0.000 1.786 209 c CB -1.418 41.092 42.510 0.001 0.000 1.835 209 c HN 0.860 nan 8.230 nan 0.000 0.533 210 Q N 0.870 120.779 119.800 0.181 0.000 2.389 210 Q HA 0.281 4.621 4.340 -0.000 0.000 0.204 210 Q C 1.168 177.293 176.000 0.210 0.000 0.944 210 Q CA 0.565 56.463 55.803 0.158 0.000 0.908 210 Q CB -0.336 28.466 28.738 0.107 0.000 1.002 210 Q HN 0.687 nan 8.270 nan 0.000 0.493 211 A N 0.076 123.078 122.820 0.304 0.000 2.386 211 A HA 0.412 4.732 4.320 -0.000 0.000 0.246 211 A C -0.071 177.691 177.584 0.297 0.000 1.089 211 A CA -0.273 51.915 52.037 0.251 0.000 0.790 211 A CB 0.482 19.657 19.000 0.291 0.000 1.042 211 A HN 0.131 nan 8.150 nan 0.000 0.497 212 S N 1.217 116.901 115.700 -0.027 0.000 2.438 212 S HA 0.545 5.015 4.470 -0.000 0.000 0.316 212 S C -0.555 173.762 174.600 -0.472 0.000 1.084 212 S CA -0.468 57.709 58.200 -0.039 0.000 1.107 212 S CB 0.163 63.345 63.200 -0.030 0.000 0.981 212 S HN 0.681 nan 8.310 nan 0.000 0.466 213 H N 0.588 119.652 119.070 -0.011 0.000 2.907 213 H HA 0.365 4.921 4.556 -0.000 0.000 0.361 213 H C -0.120 175.195 175.328 -0.022 0.000 1.194 213 H CA -0.688 55.222 56.048 -0.230 0.000 1.152 213 H CB 1.263 30.531 29.762 -0.823 0.000 1.867 213 H HN 0.377 nan 8.280 nan 0.000 0.561 214 T N 1.340 115.942 114.554 0.081 0.000 2.908 214 T HA 0.225 4.574 4.350 -0.000 0.000 0.301 214 T C 0.472 175.247 174.700 0.126 0.000 1.019 214 T CA -0.210 61.945 62.100 0.091 0.000 1.152 214 T CB 0.126 69.036 68.868 0.070 0.000 0.966 214 T HN 0.555 nan 8.240 nan 0.000 0.540 215 A N 3.576 126.462 122.820 0.109 0.000 2.309 215 A HA 0.563 4.883 4.320 -0.000 0.000 0.290 215 A C -0.231 177.380 177.584 0.045 0.000 1.206 215 A CA -0.568 51.529 52.037 0.100 0.000 0.850 215 A CB 0.257 19.300 19.000 0.072 0.000 1.118 215 A HN 0.690 nan 8.150 nan 0.000 0.523 216 V N 3.093 123.033 119.914 0.043 0.000 2.482 216 V HA 0.275 4.395 4.120 -0.000 0.000 0.295 216 V C -0.214 175.887 176.094 0.010 0.000 1.026 216 V CA -0.652 61.661 62.300 0.020 0.000 0.856 216 V CB 1.043 32.860 31.823 -0.011 0.000 1.001 216 V HN 1.029 nan 8.190 nan 0.000 0.424 217 c N 3.571 122.170 118.600 -0.003 0.000 2.358 217 c HA 0.708 5.278 4.570 -0.000 0.000 0.354 217 c C 0.270 174.212 174.090 -0.246 0.000 1.183 217 c CA -0.572 55.660 56.329 -0.162 0.000 2.150 217 c CB 1.199 43.577 42.510 -0.219 0.000 2.361 217 c HN 0.968 nan 8.230 nan 0.000 0.535 218 E N 0.501 120.391 120.200 -0.516 0.000 2.212 218 E HA 0.685 5.035 4.350 -0.000 0.000 0.268 218 E C -1.826 174.126 176.600 -1.079 0.000 0.902 218 E CA -0.313 55.760 56.400 -0.546 0.000 0.779 218 E CB 0.983 30.601 29.700 -0.137 0.000 1.172 218 E HN 0.539 nan 8.360 nan 0.000 0.409 219 F N 2.780 122.376 119.950 -0.590 0.000 2.563 219 F HA 0.435 4.962 4.527 0.000 0.000 0.316 219 F C -2.146 173.461 175.800 -0.321 0.000 1.076 219 F CA -2.314 55.401 58.000 -0.475 0.000 0.921 219 F CB 1.713 40.267 39.000 -0.743 0.000 1.209 219 F HN 0.362 nan 8.300 nan 0.000 0.462 220 P HA 0.143 nan 4.420 nan 0.000 0.267 220 P C -0.544 176.808 177.300 0.086 0.000 1.200 220 P CA -0.039 63.077 63.100 0.025 0.000 0.772 220 P CB 0.475 32.203 31.700 0.047 0.000 0.855 221 A N 0.000 122.843 122.820 0.038 0.000 2.254 221 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 221 A CA 0.000 52.067 52.037 0.051 0.000 0.836 221 A CB 0.000 19.009 19.000 0.016 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486