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 1rtm_1_3 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 1.563 122.132 120.570 -0.002 0.000 2.103 74 I HA -0.337 3.833 4.170 0.000 0.000 0.241 74 I C 2.230 178.346 176.117 -0.002 0.000 1.036 74 I CA 2.758 64.057 61.300 -0.002 0.000 1.300 74 I CB -1.569 36.430 38.000 -0.002 0.000 1.010 74 I HN 0.648 nan 8.210 nan 0.000 0.406 75 E N -0.053 120.146 120.200 -0.002 0.000 2.150 75 E HA -0.137 4.214 4.350 0.000 0.000 0.193 75 E C 2.289 178.887 176.600 -0.002 0.000 0.985 75 E CA 0.896 57.294 56.400 -0.002 0.000 0.814 75 E CB -0.021 29.677 29.700 -0.002 0.000 0.752 75 E HN 0.319 nan 8.360 nan 0.000 0.466 76 V N 1.425 121.337 119.914 -0.002 0.000 2.379 76 V HA -0.236 3.884 4.120 0.000 0.000 0.245 76 V C 1.987 178.079 176.094 -0.003 0.000 1.044 76 V CA 1.681 63.980 62.300 -0.003 0.000 1.036 76 V CB -0.291 31.530 31.823 -0.003 0.000 0.664 76 V HN 0.181 nan 8.190 nan 0.000 0.453 77 K N -0.332 120.066 120.400 -0.003 0.000 2.097 77 K HA -0.143 4.177 4.320 0.000 0.000 0.205 77 K C 2.072 178.670 176.600 -0.003 0.000 1.050 77 K CA 1.134 57.419 56.287 -0.003 0.000 0.938 77 K CB -0.316 32.183 32.500 -0.002 0.000 0.718 77 K HN 0.220 nan 8.250 nan 0.000 0.442 78 L N 1.106 122.327 121.223 -0.003 0.000 2.093 78 L HA -0.079 4.261 4.340 0.000 0.000 0.208 78 L C 2.199 179.067 176.870 -0.003 0.000 1.085 78 L CA 1.568 56.406 54.840 -0.003 0.000 0.755 78 L CB -0.626 41.432 42.059 -0.003 0.000 0.904 78 L HN 0.116 nan 8.230 nan 0.000 0.435 79 A N -0.697 122.121 122.820 -0.003 0.000 1.930 79 A HA -0.238 4.082 4.320 0.000 0.000 0.217 79 A C 2.168 179.749 177.584 -0.004 0.000 1.175 79 A CA 1.688 53.723 52.037 -0.004 0.000 0.627 79 A CB -0.860 18.138 19.000 -0.004 0.000 0.815 79 A HN 0.581 nan 8.150 nan 0.000 0.443 80 N N -0.408 118.289 118.700 -0.004 0.000 2.142 80 N HA -0.113 4.627 4.740 0.000 0.000 0.186 80 N C 1.716 177.223 175.510 -0.005 0.000 1.023 80 N CA 1.993 55.040 53.050 -0.004 0.000 0.852 80 N CB -0.354 38.131 38.487 -0.004 0.000 0.998 80 N HN 0.481 nan 8.380 nan 0.000 0.424 81 M N 0.018 119.615 119.600 -0.004 0.000 2.279 81 M HA -0.122 4.358 4.480 0.000 0.000 0.264 81 M C 2.036 178.333 176.300 -0.005 0.000 1.062 81 M CA 1.224 56.521 55.300 -0.005 0.000 1.099 81 M CB -0.203 32.394 32.600 -0.004 0.000 1.394 81 M HN 0.331 nan 8.290 nan 0.000 0.426 82 E N 0.556 120.753 120.200 -0.005 0.000 2.106 82 E HA -0.172 4.178 4.350 0.000 0.000 0.192 82 E C 1.936 178.532 176.600 -0.007 0.000 0.984 82 E CA 1.231 57.627 56.400 -0.006 0.000 0.806 82 E CB 0.067 29.764 29.700 -0.005 0.000 0.750 82 E HN 0.478 nan 8.360 nan 0.000 0.458 83 A N 1.324 124.140 122.820 -0.006 0.000 1.898 83 A HA -0.180 4.140 4.320 0.000 0.000 0.216 83 A C 1.998 179.577 177.584 -0.008 0.000 1.181 83 A CA 1.373 53.406 52.037 -0.007 0.000 0.620 83 A CB -0.401 18.595 19.000 -0.007 0.000 0.819 83 A HN 0.235 nan 8.150 nan 0.000 0.442 84 E N -0.050 120.145 120.200 -0.007 0.000 2.077 84 E HA -0.146 4.205 4.350 0.000 0.000 0.193 84 E C 1.993 178.588 176.600 -0.009 0.000 0.989 84 E CA 1.094 57.490 56.400 -0.008 0.000 0.800 84 E CB -0.364 29.332 29.700 -0.007 0.000 0.746 84 E HN 0.733 nan 8.360 nan 0.000 0.452 85 I N 1.761 122.326 120.570 -0.008 0.000 2.252 85 I HA -0.260 3.910 4.170 0.000 0.000 0.245 85 I C 1.943 178.053 176.117 -0.011 0.000 1.102 85 I CA 0.850 62.145 61.300 -0.009 0.000 1.385 85 I CB -0.269 37.727 38.000 -0.008 0.000 1.064 85 I HN 0.018 nan 8.210 nan 0.000 0.414 86 N N 0.267 118.961 118.700 -0.011 0.000 2.188 86 N HA -0.122 4.618 4.740 0.000 0.000 0.184 86 N C 1.830 177.332 175.510 -0.014 0.000 1.018 86 N CA 1.559 54.602 53.050 -0.012 0.000 0.858 86 N CB -0.576 37.904 38.487 -0.011 0.000 0.989 86 N HN 0.290 nan 8.380 nan 0.000 0.426 87 T N 1.709 116.255 114.554 -0.014 0.000 2.777 87 T HA 0.035 4.385 4.350 0.000 0.000 0.266 87 T C 2.103 176.792 174.700 -0.018 0.000 1.040 87 T CA 0.507 62.598 62.100 -0.015 0.000 1.141 87 T CB -0.181 68.679 68.868 -0.013 0.000 0.868 87 T HN 0.131 nan 8.240 nan 0.000 0.444 88 L N 0.408 121.621 121.223 -0.016 0.000 2.083 88 L HA -0.103 4.237 4.340 0.000 0.000 0.209 88 L C 2.653 179.509 176.870 -0.023 0.000 1.083 88 L CA 1.379 56.208 54.840 -0.018 0.000 0.752 88 L CB -0.368 41.682 42.059 -0.015 0.000 0.899 88 L HN 0.245 nan 8.230 nan 0.000 0.433 89 K N -0.633 119.755 120.400 -0.021 0.000 2.057 89 K HA -0.119 4.201 4.320 0.000 0.000 0.207 89 K C 2.254 178.836 176.600 -0.029 0.000 1.049 89 K CA 1.564 57.837 56.287 -0.023 0.000 0.931 89 K CB -0.091 32.398 32.500 -0.019 0.000 0.714 89 K HN 0.179 nan 8.250 nan 0.000 0.440 90 S N 1.197 116.881 115.700 -0.027 0.000 2.368 90 S HA -0.107 4.364 4.470 0.000 0.000 0.224 90 S C 1.730 176.307 174.600 -0.038 0.000 1.029 90 S CA 1.197 59.379 58.200 -0.031 0.000 0.988 90 S CB -0.064 63.120 63.200 -0.027 0.000 0.838 90 S HN 0.266 nan 8.310 nan 0.000 0.462 91 K N 0.632 121.011 120.400 -0.036 0.000 2.057 91 K HA -0.048 4.273 4.320 0.000 0.000 0.207 91 K C 2.082 178.648 176.600 -0.056 0.000 1.049 91 K CA 0.988 57.251 56.287 -0.040 0.000 0.931 91 K CB -0.361 32.121 32.500 -0.031 0.000 0.714 91 K HN 0.170 nan 8.250 nan 0.000 0.440 92 L N 2.050 123.239 121.223 -0.056 0.000 2.083 92 L HA -0.152 4.189 4.340 0.000 0.000 0.209 92 L C 1.723 178.538 176.870 -0.093 0.000 1.083 92 L CA 1.754 56.549 54.840 -0.076 0.000 0.752 92 L CB -0.274 41.750 42.059 -0.058 0.000 0.899 92 L HN 0.132 nan 8.230 nan 0.000 0.433 93 E N -0.632 119.526 120.200 -0.070 0.000 2.077 93 E HA -0.243 4.107 4.350 0.000 0.000 0.193 93 E C 2.265 178.815 176.600 -0.083 0.000 0.989 93 E CA 1.308 57.667 56.400 -0.068 0.000 0.800 93 E CB -0.281 29.390 29.700 -0.048 0.000 0.746 93 E HN 0.485 nan 8.360 nan 0.000 0.452 94 L N 0.889 122.064 121.223 -0.079 0.000 2.046 94 L HA -0.179 4.161 4.340 0.000 0.000 0.208 94 L C 2.177 178.985 176.870 -0.103 0.000 1.077 94 L CA 1.547 56.340 54.840 -0.079 0.000 0.747 94 L CB -0.492 41.530 42.059 -0.062 0.000 0.896 94 L HN 0.228 nan 8.230 nan 0.000 0.432 95 T N -0.114 114.353 114.554 -0.145 0.000 2.746 95 T HA -0.202 4.148 4.350 0.000 0.000 0.267 95 T C 1.577 176.001 174.700 -0.459 0.000 1.039 95 T CA 1.966 63.902 62.100 -0.274 0.000 1.142 95 T CB -0.382 68.307 68.868 -0.299 0.000 0.866 95 T HN 0.484 nan 8.240 nan 0.000 0.444 96 N N 0.278 118.792 118.700 -0.309 0.000 2.188 96 N HA -0.041 4.700 4.740 0.000 0.000 0.184 96 N C 2.015 177.453 175.510 -0.120 0.000 1.018 96 N CA 0.783 53.694 53.050 -0.231 0.000 0.858 96 N CB 0.025 38.430 38.487 -0.136 0.000 0.989 96 N HN 0.346 nan 8.380 nan 0.000 0.426 97 K N 0.638 120.981 120.400 -0.096 0.000 2.026 97 K HA -0.124 4.196 4.320 0.000 0.000 0.208 97 K C 1.967 178.560 176.600 -0.011 0.000 1.048 97 K CA 0.815 57.063 56.287 -0.065 0.000 0.929 97 K CB -0.214 32.242 32.500 -0.074 0.000 0.713 97 K HN 0.083 nan 8.250 nan 0.000 0.439 98 L N 1.012 122.244 121.223 0.014 0.000 2.083 98 L HA -0.175 4.165 4.340 0.000 0.000 0.209 98 L C 1.935 178.958 176.870 0.255 0.000 1.083 98 L CA 1.838 56.753 54.840 0.124 0.000 0.752 98 L CB -0.489 41.646 42.059 0.126 0.000 0.899 98 L HN 0.269 nan 8.230 nan 0.000 0.433 99 H N -1.189 117.883 119.070 0.004 0.000 2.389 99 H HA -0.024 4.532 4.556 0.000 0.000 0.299 99 H C 2.120 177.421 175.328 -0.046 0.000 1.081 99 H CA 0.626 56.670 56.048 -0.007 0.000 1.345 99 H CB 0.078 29.828 29.762 -0.020 0.000 1.393 99 H HN 0.538 nan 8.280 nan 0.000 0.520 100 A N 1.359 124.185 122.820 0.010 0.000 1.902 100 A HA -0.193 4.127 4.320 0.000 0.000 0.217 100 A C 2.125 179.574 177.584 -0.224 0.000 1.181 100 A CA 1.205 53.069 52.037 -0.288 0.000 0.623 100 A CB -0.855 17.888 19.000 -0.428 0.000 0.818 100 A HN 0.401 nan 8.150 nan 0.000 0.443 101 F N 2.101 121.936 119.950 -0.191 0.000 2.095 101 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 101 F C 2.774 178.520 175.800 -0.090 0.000 1.104 101 F CA 2.116 60.035 58.000 -0.135 0.000 1.232 101 F CB -0.417 38.534 39.000 -0.082 0.000 0.987 101 F HN 0.318 nan 8.300 nan 0.000 0.475 102 S N -0.088 115.597 115.700 -0.026 0.000 2.423 102 S HA -0.204 4.266 4.470 0.000 0.000 0.231 102 S C 1.909 176.437 174.600 -0.120 0.000 1.014 102 S CA 1.269 59.398 58.200 -0.117 0.000 0.965 102 S CB -0.801 62.386 63.200 -0.022 0.000 0.785 102 S HN 0.518 nan 8.310 nan 0.000 0.495 103 M N 0.927 120.482 119.600 -0.076 0.000 2.659 103 M HA 0.200 4.680 4.480 0.000 0.000 0.243 103 M C 1.620 177.916 176.300 -0.007 0.000 1.111 103 M CA 0.715 56.019 55.300 0.007 0.000 1.070 103 M CB -0.205 32.482 32.600 0.145 0.000 1.525 103 M HN 0.670 nan 8.290 nan 0.000 0.517 104 G N 1.263 109.975 108.800 -0.147 0.000 2.159 104 G HA2 -0.256 3.705 3.960 0.000 0.000 0.227 104 G HA3 -0.256 3.705 3.960 0.000 0.000 0.227 104 G C 0.112 174.931 174.900 -0.134 0.000 0.986 104 G CA 0.055 45.075 45.100 -0.134 0.000 0.651 104 G HN 0.424 nan 8.290 nan 0.000 0.523 105 K N 1.456 121.682 120.400 -0.290 0.000 2.472 105 K HA 0.321 4.641 4.320 0.000 0.000 0.280 105 K C 0.538 177.052 176.600 -0.143 0.000 1.028 105 K CA 0.323 56.393 56.287 -0.360 0.000 1.045 105 K CB 0.381 32.403 32.500 -0.796 0.000 0.902 105 K HN 0.090 nan 8.250 nan 0.000 0.478 106 K N 2.899 123.264 120.400 -0.058 0.000 2.110 106 K HA 0.194 4.514 4.320 0.000 0.000 0.263 106 K C -0.448 176.150 176.600 -0.003 0.000 0.975 106 K CA -0.555 55.727 56.287 -0.009 0.000 0.895 106 K CB 1.520 34.029 32.500 0.014 0.000 1.060 106 K HN 0.662 nan 8.250 nan 0.000 0.448 107 S N 0.748 116.457 115.700 0.016 0.000 2.673 107 S HA 0.079 4.550 4.470 0.000 0.000 0.308 107 S C 1.223 175.828 174.600 0.007 0.000 1.246 107 S CA 0.865 59.071 58.200 0.011 0.000 1.077 107 S CB -0.373 62.838 63.200 0.017 0.000 0.814 107 S HN 0.841 nan 8.310 nan 0.000 0.503 108 G N 2.468 111.270 108.800 0.003 0.000 2.187 108 G HA2 -0.256 3.704 3.960 0.000 0.000 0.261 108 G HA3 -0.256 3.704 3.960 0.000 0.000 0.261 108 G C -0.089 174.819 174.900 0.014 0.000 1.000 108 G CA 0.267 45.372 45.100 0.008 0.000 0.718 108 G HN 0.539 nan 8.290 nan 0.000 0.519 109 K N 0.364 120.774 120.400 0.017 0.000 2.259 109 K HA 0.409 4.729 4.320 0.000 0.000 0.249 109 K C 0.699 177.320 176.600 0.035 0.000 0.942 109 K CA -0.755 55.546 56.287 0.025 0.000 0.816 109 K CB 1.825 34.345 32.500 0.033 0.000 1.155 109 K HN 0.557 nan 8.250 nan 0.000 0.428 110 K N 0.810 121.211 120.400 0.001 0.000 2.180 110 K HA 0.370 4.690 4.320 0.000 0.000 0.251 110 K C -0.112 176.423 176.600 -0.108 0.000 1.014 110 K CA -0.292 55.964 56.287 -0.052 0.000 0.913 110 K CB 0.167 32.556 32.500 -0.185 0.000 1.008 110 K HN 0.424 nan 8.250 nan 0.000 0.490 111 F N -1.212 118.469 119.950 -0.448 0.000 2.613 111 F HA 0.671 5.198 4.527 0.000 0.000 0.314 111 F C -1.669 173.767 175.800 -0.607 0.000 1.075 111 F CA -1.857 55.866 58.000 -0.462 0.000 0.945 111 F CB 0.987 39.916 39.000 -0.118 0.000 1.310 111 F HN 0.346 nan 8.300 nan 0.000 0.467 112 F N 1.408 121.409 119.950 0.086 0.000 2.546 112 F HA 0.833 5.360 4.527 0.000 0.000 0.320 112 F C -0.550 175.285 175.800 0.059 0.000 1.076 112 F CA -1.304 56.683 58.000 -0.022 0.000 0.928 112 F CB 2.166 41.165 39.000 -0.002 0.000 1.189 112 F HN 0.469 nan 8.300 nan 0.000 0.465 113 V N 0.568 120.609 119.914 0.211 0.000 2.971 113 V HA 0.767 4.888 4.120 0.000 0.000 0.309 113 V C -0.666 175.473 176.094 0.075 0.000 1.130 113 V CA -0.685 61.711 62.300 0.159 0.000 0.964 113 V CB 2.289 34.225 31.823 0.188 0.000 1.029 113 V HN 0.858 nan 8.190 nan 0.000 0.427 114 T N 0.956 115.486 114.554 -0.041 0.000 2.900 114 T HA 0.385 4.735 4.350 0.000 0.000 0.303 114 T C 0.013 174.562 174.700 -0.252 0.000 1.142 114 T CA -0.290 61.720 62.100 -0.150 0.000 1.007 114 T CB 1.609 70.324 68.868 -0.254 0.000 1.156 114 T HN 0.891 nan 8.240 nan 0.000 0.490 115 N N 1.845 120.446 118.700 -0.164 0.000 2.236 115 N HA 0.082 4.822 4.740 0.000 0.000 0.196 115 N C 0.400 175.891 175.510 -0.031 0.000 1.114 115 N CA 0.101 53.101 53.050 -0.084 0.000 0.859 115 N CB -0.355 38.134 38.487 0.003 0.000 0.982 115 N HN 0.814 nan 8.380 nan 0.000 0.493 116 H N -1.302 117.795 119.070 0.045 0.000 3.237 116 H HA -0.160 4.396 4.556 0.000 0.000 0.231 116 H C -0.541 174.807 175.328 0.032 0.000 1.148 116 H CA 1.115 57.184 56.048 0.036 0.000 1.155 116 H CB -1.703 28.075 29.762 0.028 0.000 1.210 116 H HN 0.605 nan 8.280 nan 0.000 0.317 117 E N 1.082 121.341 120.200 0.098 0.000 2.331 117 E HA 0.361 4.711 4.350 0.000 0.000 0.272 117 E C 0.085 176.731 176.600 0.077 0.000 1.036 117 E CA -0.474 55.973 56.400 0.078 0.000 0.864 117 E CB 0.856 30.590 29.700 0.057 0.000 1.035 117 E HN 0.227 nan 8.360 nan 0.000 0.408 118 R N 4.221 124.760 120.500 0.065 0.000 2.393 118 R HA 0.498 4.838 4.340 0.000 0.000 0.310 118 R C -0.195 176.151 176.300 0.077 0.000 0.968 118 R CA -0.328 55.811 56.100 0.064 0.000 0.867 118 R CB 1.312 31.616 30.300 0.007 0.000 1.124 118 R HN 0.555 nan 8.270 nan 0.000 0.450 119 M N 0.197 119.881 119.600 0.140 0.000 2.880 119 M HA 0.593 5.073 4.480 0.000 0.000 0.269 119 M C -2.968 173.487 176.300 0.257 0.000 1.248 119 M CA -2.568 52.816 55.300 0.140 0.000 0.821 119 M CB 2.239 34.892 32.600 0.089 0.000 1.650 119 M HN 0.131 nan 8.290 nan 0.000 0.479 120 P HA 0.181 nan 4.420 nan 0.000 0.272 120 P C -0.040 177.271 177.300 0.020 0.000 1.230 120 P CA -0.314 62.907 63.100 0.203 0.000 0.788 120 P CB 0.354 32.117 31.700 0.106 0.000 0.949 121 F N 2.084 121.738 119.950 -0.493 0.000 2.120 121 F HA -0.276 4.251 4.527 0.000 0.000 0.300 121 F C 2.238 177.838 175.800 -0.333 0.000 1.095 121 F CA 2.577 60.093 58.000 -0.808 0.000 1.249 121 F CB -0.930 37.438 39.000 -1.054 0.000 0.995 121 F HN 0.301 nan 8.300 nan 0.000 0.480 122 S N -0.178 115.394 115.700 -0.213 0.000 2.374 122 S HA -0.281 4.189 4.470 0.000 0.000 0.227 122 S C 2.002 176.466 174.600 -0.226 0.000 1.037 122 S CA 1.591 59.667 58.200 -0.207 0.000 1.024 122 S CB -0.780 62.378 63.200 -0.070 0.000 0.861 122 S HN 0.519 nan 8.310 nan 0.000 0.456 123 K N 0.631 120.939 120.400 -0.152 0.000 2.155 123 K HA 0.092 4.412 4.320 0.000 0.000 0.203 123 K C 2.116 178.633 176.600 -0.140 0.000 1.052 123 K CA 1.060 57.283 56.287 -0.107 0.000 0.948 123 K CB -0.369 32.108 32.500 -0.037 0.000 0.728 123 K HN 0.299 nan 8.250 nan 0.000 0.448 124 V N 1.876 121.666 119.914 -0.207 0.000 2.307 124 V HA -0.232 3.888 4.120 0.000 0.000 0.245 124 V C 2.088 178.012 176.094 -0.283 0.000 1.045 124 V CA 1.627 63.810 62.300 -0.195 0.000 1.024 124 V CB -0.366 31.357 31.823 -0.166 0.000 0.651 124 V HN 0.263 nan 8.190 nan 0.000 0.449 125 K N 0.344 120.457 120.400 -0.479 0.000 2.032 125 K HA -0.167 4.153 4.320 0.000 0.000 0.209 125 K C 2.327 178.790 176.600 -0.228 0.000 1.048 125 K CA 1.593 57.633 56.287 -0.411 0.000 0.927 125 K CB -0.446 31.742 32.500 -0.521 0.000 0.712 125 K HN 0.473 nan 8.250 nan 0.000 0.441 126 A N 1.361 124.067 122.820 -0.189 0.000 1.902 126 A HA -0.156 4.165 4.320 0.000 0.000 0.217 126 A C 2.080 179.615 177.584 -0.081 0.000 1.181 126 A CA 1.113 53.083 52.037 -0.113 0.000 0.623 126 A CB -0.468 18.478 19.000 -0.090 0.000 0.818 126 A HN 0.210 nan 8.150 nan 0.000 0.443 127 L N -0.158 121.016 121.223 -0.081 0.000 2.027 127 L HA -0.140 4.200 4.340 0.000 0.000 0.206 127 L C 2.475 179.322 176.870 -0.037 0.000 1.074 127 L CA 2.132 56.946 54.840 -0.044 0.000 0.745 127 L CB -0.973 41.067 42.059 -0.032 0.000 0.898 127 L HN 0.474 nan 8.230 nan 0.000 0.433 128 c N -1.198 117.356 118.600 -0.078 0.000 2.422 128 c HA -0.088 4.482 4.570 0.000 0.000 0.279 128 c C 2.893 176.936 174.090 -0.078 0.000 1.305 128 c CA 1.009 57.281 56.329 -0.096 0.000 1.757 128 c CB -1.160 41.247 42.510 -0.172 0.000 1.962 128 c HN 0.605 nan 8.230 nan 0.000 0.499 129 S N 0.623 116.275 115.700 -0.079 0.000 2.368 129 S HA -0.176 4.294 4.470 0.000 0.000 0.225 129 S C 1.724 176.314 174.600 -0.017 0.000 1.030 129 S CA 1.347 59.514 58.200 -0.055 0.000 0.999 129 S CB -0.335 62.827 63.200 -0.064 0.000 0.844 129 S HN 0.695 nan 8.310 nan 0.000 0.459 130 E N 0.817 121.011 120.200 -0.010 0.000 2.110 130 E HA -0.078 4.272 4.350 0.000 0.000 0.193 130 E C 1.502 178.127 176.600 0.042 0.000 0.988 130 E CA 0.842 57.249 56.400 0.011 0.000 0.804 130 E CB -0.231 29.474 29.700 0.008 0.000 0.745 130 E HN 0.448 nan 8.360 nan 0.000 0.458 131 L N 0.241 121.507 121.223 0.073 0.000 2.599 131 L HA 0.101 4.442 4.340 0.000 0.000 0.230 131 L C 0.159 177.165 176.870 0.226 0.000 1.141 131 L CA -0.102 54.833 54.840 0.158 0.000 0.877 131 L CB 0.005 42.219 42.059 0.259 0.000 1.009 131 L HN 0.055 nan 8.230 nan 0.000 0.447 132 R N -0.090 120.482 120.500 0.121 0.000 3.532 132 R HA -0.124 4.216 4.340 0.000 0.000 0.284 132 R C 0.202 176.564 176.300 0.105 0.000 1.140 132 R CA 0.735 56.897 56.100 0.104 0.000 0.768 132 R CB -2.518 27.850 30.300 0.113 0.000 1.252 132 R HN 0.506 nan 8.270 nan 0.000 0.454 133 G N -1.076 107.692 108.800 -0.054 0.000 3.251 133 G HA2 0.777 4.737 3.960 0.000 0.000 0.248 133 G HA3 0.777 4.737 3.960 0.000 0.000 0.248 133 G C -0.406 174.302 174.900 -0.320 0.000 1.320 133 G CA 0.352 45.192 45.100 -0.433 0.000 0.982 133 G HN 0.221 nan 8.290 nan 0.000 0.575 134 T N -3.084 111.233 114.554 -0.395 0.000 2.864 134 T HA 0.574 4.924 4.350 0.000 0.000 0.299 134 T C -0.565 174.011 174.700 -0.208 0.000 1.166 134 T CA -0.619 61.346 62.100 -0.225 0.000 1.007 134 T CB 1.406 70.184 68.868 -0.151 0.000 1.219 134 T HN 0.562 nan 8.240 nan 0.000 0.506 135 V N 1.816 121.656 119.914 -0.123 0.000 2.585 135 V HA 0.449 4.569 4.120 0.000 0.000 0.296 135 V C 1.365 177.453 176.094 -0.010 0.000 1.035 135 V CA -0.374 61.888 62.300 -0.064 0.000 1.084 135 V CB -0.051 31.764 31.823 -0.013 0.000 0.953 135 V HN 1.263 nan 8.190 nan 0.000 0.483 136 A N 6.943 129.770 122.820 0.012 0.000 2.580 136 A HA 0.321 4.641 4.320 0.000 0.000 0.244 136 A C -0.156 177.434 177.584 0.009 0.000 1.045 136 A CA 0.465 52.539 52.037 0.062 0.000 0.761 136 A CB -0.469 18.512 19.000 -0.032 0.000 0.962 136 A HN 0.747 nan 8.150 nan 0.000 0.512 137 I N 5.400 126.011 120.570 0.068 0.000 2.439 137 I HA 0.309 4.480 4.170 0.000 0.000 0.285 137 I C -2.294 173.874 176.117 0.085 0.000 1.021 137 I CA -2.101 59.227 61.300 0.047 0.000 1.091 137 I CB 2.665 40.690 38.000 0.041 0.000 1.242 137 I HN 0.475 nan 8.210 nan 0.000 0.439 138 P HA 0.262 nan 4.420 nan 0.000 0.287 138 P C -0.226 177.204 177.300 0.218 0.000 1.294 138 P CA -0.542 62.649 63.100 0.151 0.000 0.776 138 P CB 1.337 33.189 31.700 0.253 0.000 0.889 139 R N 2.495 123.029 120.500 0.056 0.000 2.300 139 R HA 0.138 4.478 4.340 0.000 0.000 0.199 139 R C 0.464 176.629 176.300 -0.225 0.000 0.920 139 R CA 0.387 56.499 56.100 0.020 0.000 1.046 139 R CB -0.534 29.758 30.300 -0.013 0.000 0.984 139 R HN 0.685 nan 8.270 nan 0.000 0.493 140 N N -3.301 115.058 118.700 -0.569 0.000 3.116 140 N HA 0.208 4.948 4.740 0.000 0.000 0.244 140 N C 0.102 175.052 175.510 -0.933 0.000 1.485 140 N CA -0.057 52.422 53.050 -0.952 0.000 0.884 140 N CB 0.173 38.441 38.487 -0.364 0.000 1.415 140 N HN -0.214 nan 8.380 nan 0.000 0.524 141 A N -0.445 121.983 122.820 -0.653 0.000 1.940 141 A HA -0.220 4.100 4.320 0.000 0.000 0.219 141 A C 1.724 179.251 177.584 -0.095 0.000 1.176 141 A CA 1.871 53.790 52.037 -0.197 0.000 0.631 141 A CB -0.927 18.052 19.000 -0.035 0.000 0.814 141 A HN 0.773 nan 8.150 nan 0.000 0.446 142 E N 0.090 120.231 120.200 -0.099 0.000 2.031 142 E HA -0.226 4.124 4.350 0.000 0.000 0.193 142 E C 1.912 178.518 176.600 0.009 0.000 0.994 142 E CA 1.644 58.029 56.400 -0.025 0.000 0.800 142 E CB -0.207 29.484 29.700 -0.015 0.000 0.752 142 E HN 0.771 nan 8.360 nan 0.000 0.447 143 E N 0.268 120.471 120.200 0.004 0.000 2.110 143 E HA -0.191 4.159 4.350 0.000 0.000 0.193 143 E C 1.994 178.575 176.600 -0.030 0.000 0.988 143 E CA 1.067 57.519 56.400 0.086 0.000 0.804 143 E CB -0.206 29.576 29.700 0.135 0.000 0.745 143 E HN 0.214 nan 8.360 nan 0.000 0.458 144 N N 1.113 119.805 118.700 -0.015 0.000 2.120 144 N HA -0.199 4.541 4.740 0.000 0.000 0.188 144 N C 1.698 177.215 175.510 0.012 0.000 1.024 144 N CA 1.309 54.397 53.050 0.064 0.000 0.852 144 N CB 0.081 38.713 38.487 0.242 0.000 1.003 144 N HN -0.032 nan 8.380 nan 0.000 0.424 145 K N -0.305 120.104 120.400 0.015 0.000 2.057 145 K HA -0.004 4.316 4.320 0.000 0.000 0.206 145 K C 1.873 178.473 176.600 0.001 0.000 1.050 145 K CA 1.116 57.412 56.287 0.015 0.000 0.935 145 K CB -0.194 32.321 32.500 0.024 0.000 0.715 145 K HN 0.236 nan 8.250 nan 0.000 0.439 146 A N 1.156 123.981 122.820 0.009 0.000 1.902 146 A HA -0.148 4.173 4.320 0.000 0.000 0.217 146 A C 2.070 179.609 177.584 -0.076 0.000 1.181 146 A CA 1.507 53.575 52.037 0.051 0.000 0.623 146 A CB -0.595 18.543 19.000 0.229 0.000 0.818 146 A HN 0.330 nan 8.150 nan 0.000 0.443 147 I N -0.678 119.684 120.570 -0.346 0.000 2.226 147 I HA -0.297 3.873 4.170 0.000 0.000 0.245 147 I C 2.808 178.817 176.117 -0.180 0.000 1.100 147 I CA 1.744 62.762 61.300 -0.470 0.000 1.374 147 I CB -0.359 37.267 38.000 -0.623 0.000 1.057 147 I HN 0.543 nan 8.210 nan 0.000 0.413 148 Q N 1.198 120.935 119.800 -0.105 0.000 2.096 148 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 148 Q C 1.973 177.969 176.000 -0.008 0.000 0.982 148 Q CA 1.814 57.594 55.803 -0.038 0.000 0.850 148 Q CB 0.030 28.765 28.738 -0.004 0.000 0.901 148 Q HN 0.548 nan 8.270 nan 0.000 0.422 149 E N -0.574 119.629 120.200 0.004 0.000 2.107 149 E HA -0.125 4.225 4.350 0.000 0.000 0.191 149 E C 2.093 178.727 176.600 0.057 0.000 0.982 149 E CA 1.126 57.547 56.400 0.034 0.000 0.809 149 E CB 0.182 29.908 29.700 0.042 0.000 0.756 149 E HN 0.196 nan 8.360 nan 0.000 0.459 150 V N 1.418 121.366 119.914 0.056 0.000 2.307 150 V HA -0.234 3.886 4.120 0.000 0.000 0.245 150 V C 2.326 178.477 176.094 0.095 0.000 1.045 150 V CA 1.849 64.202 62.300 0.088 0.000 1.024 150 V CB -0.579 31.306 31.823 0.102 0.000 0.651 150 V HN 0.300 nan 8.190 nan 0.000 0.449 151 A N -1.530 121.320 122.820 0.050 0.000 1.902 151 A HA -0.237 4.083 4.320 0.000 0.000 0.217 151 A C 1.866 179.520 177.584 0.118 0.000 1.181 151 A CA 2.159 54.237 52.037 0.068 0.000 0.623 151 A CB -0.293 18.715 19.000 0.013 0.000 0.818 151 A HN 0.568 nan 8.150 nan 0.000 0.443 152 K N -2.600 117.846 120.400 0.076 0.000 3.495 152 K HA -0.194 4.126 4.320 0.000 0.000 0.288 152 K C 0.418 177.041 176.600 0.039 0.000 0.908 152 K CA 1.796 58.118 56.287 0.058 0.000 1.231 152 K CB -2.040 30.499 32.500 0.064 0.000 1.399 152 K HN 0.769 nan 8.250 nan 0.000 0.465 153 T N -2.046 112.536 114.554 0.047 0.000 2.742 153 T HA 0.499 4.849 4.350 0.000 0.000 0.282 153 T C -0.059 174.659 174.700 0.029 0.000 1.025 153 T CA -0.402 61.719 62.100 0.035 0.000 1.020 153 T CB 1.720 70.611 68.868 0.038 0.000 1.317 153 T HN 0.163 nan 8.240 nan 0.000 0.538 154 S N 0.012 115.735 115.700 0.038 0.000 2.560 154 S HA 0.546 5.017 4.470 0.000 0.000 0.284 154 S C 0.039 174.644 174.600 0.008 0.000 1.327 154 S CA -0.591 57.620 58.200 0.019 0.000 1.055 154 S CB -0.184 63.074 63.200 0.096 0.000 0.868 154 S HN 1.381 nan 8.310 nan 0.000 0.506 155 A N 2.027 124.785 122.820 -0.103 0.000 2.539 155 A HA 0.727 5.047 4.320 0.000 0.000 0.296 155 A C -0.823 176.662 177.584 -0.164 0.000 1.073 155 A CA -0.872 51.118 52.037 -0.077 0.000 0.700 155 A CB 0.692 19.676 19.000 -0.026 0.000 1.296 155 A HN 0.644 nan 8.150 nan 0.000 0.405 156 F N 0.713 120.675 119.950 0.020 0.000 2.418 156 F HA 0.495 5.022 4.527 0.000 0.000 0.341 156 F C 0.503 176.286 175.800 -0.029 0.000 1.120 156 F CA 0.266 58.279 58.000 0.021 0.000 1.232 156 F CB 0.779 39.946 39.000 0.278 0.000 1.175 156 F HN 0.353 nan 8.300 nan 0.000 0.569 157 L N 1.342 122.643 121.223 0.130 0.000 2.330 157 L HA 0.488 4.828 4.340 0.000 0.000 0.271 157 L C 0.830 177.777 176.870 0.129 0.000 1.013 157 L CA -1.044 53.770 54.840 -0.044 0.000 0.816 157 L CB 1.591 43.401 42.059 -0.415 0.000 1.287 157 L HN 0.718 nan 8.230 nan 0.000 0.435 158 G N 2.921 111.802 108.800 0.135 0.000 3.284 158 G HA2 0.435 4.395 3.960 0.000 0.000 0.251 158 G HA3 0.435 4.395 3.960 0.000 0.000 0.251 158 G C -0.184 174.841 174.900 0.207 0.000 0.913 158 G CA 0.118 45.366 45.100 0.248 0.000 1.947 158 G HN 0.354 nan 8.290 nan 0.000 0.635 159 I N 0.796 121.415 120.570 0.082 0.000 2.607 159 I HA 0.495 4.665 4.170 0.000 0.000 0.290 159 I C -0.204 175.953 176.117 0.067 0.000 1.129 159 I CA -0.657 60.681 61.300 0.063 0.000 1.042 159 I CB 2.769 40.720 38.000 -0.082 0.000 1.242 159 I HN 0.231 nan 8.210 nan 0.000 0.421 160 T N 0.250 114.892 114.554 0.146 0.000 2.821 160 T HA 0.387 4.737 4.350 0.000 0.000 0.306 160 T C -1.147 173.453 174.700 -0.166 0.000 1.313 160 T CA -0.702 61.432 62.100 0.058 0.000 1.012 160 T CB 2.111 70.892 68.868 -0.145 0.000 1.298 160 T HN 0.644 nan 8.240 nan 0.000 0.502 161 D N -0.448 119.614 120.400 -0.562 0.000 2.788 161 D HA 0.195 4.835 4.640 0.000 0.000 0.289 161 D C 0.659 176.743 176.300 -0.361 0.000 1.340 161 D CA -0.424 53.151 54.000 -0.708 0.000 0.831 161 D CB 0.183 40.142 40.800 -1.403 0.000 1.103 161 D HN 0.765 nan 8.370 nan 0.000 0.476 162 E N 0.031 120.103 120.200 -0.214 0.000 2.110 162 E HA -0.110 4.240 4.350 0.000 0.000 0.193 162 E C 1.893 178.434 176.600 -0.098 0.000 0.988 162 E CA 0.982 57.308 56.400 -0.124 0.000 0.804 162 E CB 0.305 29.966 29.700 -0.064 0.000 0.745 162 E HN 0.129 nan 8.360 nan 0.000 0.458 163 V N 0.571 120.430 119.914 -0.092 0.000 2.270 163 V HA -0.123 3.997 4.120 0.000 0.000 0.245 163 V C 0.937 176.986 176.094 -0.076 0.000 1.043 163 V CA 1.472 63.733 62.300 -0.065 0.000 1.014 163 V CB -0.092 31.704 31.823 -0.044 0.000 0.645 163 V HN 0.182 nan 8.190 nan 0.000 0.447 164 T N 0.147 114.637 114.554 -0.108 0.000 3.066 164 T HA 0.308 4.659 4.350 0.000 0.000 0.318 164 T C -0.710 173.897 174.700 -0.155 0.000 0.979 164 T CA -0.461 61.578 62.100 -0.103 0.000 1.025 164 T CB 1.718 70.542 68.868 -0.074 0.000 1.002 164 T HN 0.292 nan 8.240 nan 0.000 0.453 165 E N 1.909 122.022 120.200 -0.145 0.000 2.652 165 E HA 0.280 4.630 4.350 0.000 0.000 0.255 165 E C 1.428 177.931 176.600 -0.163 0.000 0.952 165 E CA 1.897 58.194 56.400 -0.171 0.000 0.947 165 E CB -0.453 29.180 29.700 -0.111 0.000 0.912 165 E HN 0.956 nan 8.360 nan 0.000 0.489 166 G N 3.625 112.290 108.800 -0.225 0.000 2.258 166 G HA2 -0.318 3.642 3.960 0.000 0.000 0.233 166 G HA3 -0.318 3.642 3.960 0.000 0.000 0.233 166 G C 0.187 175.033 174.900 -0.090 0.000 1.006 166 G CA 0.285 45.310 45.100 -0.124 0.000 0.620 166 G HN 0.641 nan 8.290 nan 0.000 0.511 167 Q N 0.859 120.562 119.800 -0.162 0.000 2.466 167 Q HA 0.681 5.021 4.340 0.000 0.000 0.242 167 Q C -0.528 175.394 176.000 -0.130 0.000 1.046 167 Q CA -0.791 54.971 55.803 -0.068 0.000 0.841 167 Q CB -0.221 28.488 28.738 -0.049 0.000 1.193 167 Q HN 0.216 nan 8.270 nan 0.000 0.508 168 F N 3.768 123.731 119.950 0.022 0.000 2.495 168 F HA 0.316 4.844 4.527 0.000 0.000 0.365 168 F C 0.444 176.208 175.800 -0.060 0.000 1.090 168 F CA 0.284 58.300 58.000 0.027 0.000 1.235 168 F CB 0.590 39.689 39.000 0.165 0.000 1.119 168 F HN 0.334 nan 8.300 nan 0.000 0.562 169 M N 3.139 122.768 119.600 0.048 0.000 2.619 169 M HA 0.330 4.810 4.480 0.000 0.000 0.297 169 M C -1.062 175.217 176.300 -0.035 0.000 1.229 169 M CA -1.015 54.255 55.300 -0.050 0.000 0.860 169 M CB 1.736 34.337 32.600 0.002 0.000 1.741 169 M HN 0.327 nan 8.290 nan 0.000 0.462 170 Y N 0.227 120.597 120.300 0.116 0.000 2.346 170 Y HA 0.168 4.718 4.550 0.000 0.000 0.330 170 Y C 1.681 177.631 175.900 0.084 0.000 1.178 170 Y CA -0.355 57.803 58.100 0.096 0.000 1.331 170 Y CB 0.282 38.792 38.460 0.084 0.000 1.253 170 Y HN 0.520 nan 8.280 nan 0.000 0.529 171 V N -1.033 119.037 119.914 0.259 0.000 2.720 171 V HA -0.192 3.928 4.120 0.000 0.000 0.256 171 V C 1.226 177.399 176.094 0.132 0.000 1.082 171 V CA 2.026 64.434 62.300 0.180 0.000 1.101 171 V CB -1.454 30.481 31.823 0.188 0.000 0.693 171 V HN 0.929 nan 8.190 nan 0.000 0.479 172 T N -2.046 112.596 114.554 0.148 0.000 3.144 172 T HA 0.526 4.876 4.350 0.000 0.000 0.249 172 T C 0.996 175.760 174.700 0.108 0.000 1.089 172 T CA 0.432 62.585 62.100 0.087 0.000 0.989 172 T CB -0.483 68.402 68.868 0.028 0.000 0.992 172 T HN 1.829 nan 8.240 nan 0.000 0.540 173 G N -0.459 108.437 108.800 0.161 0.000 2.719 173 G HA2 0.443 4.404 3.960 0.000 0.000 0.686 173 G HA3 0.443 4.404 3.960 0.000 0.000 0.686 173 G C 0.013 175.051 174.900 0.231 0.000 1.201 173 G CA -0.619 44.571 45.100 0.149 0.000 0.768 173 G HN 1.895 nan 8.290 nan 0.000 0.629 174 G N 0.334 109.251 108.800 0.194 0.000 2.650 174 G HA2 0.331 4.292 3.960 0.000 0.000 0.686 174 G HA3 0.331 4.292 3.960 0.000 0.000 0.686 174 G C -0.260 174.744 174.900 0.174 0.000 1.205 174 G CA 0.075 45.314 45.100 0.233 0.000 0.781 174 G HN 1.093 nan 8.290 nan 0.000 0.648 175 R N -0.128 120.439 120.500 0.112 0.000 2.390 175 R HA 0.394 4.734 4.340 0.000 0.000 0.291 175 R C 0.735 176.983 176.300 -0.087 0.000 1.070 175 R CA -0.836 55.269 56.100 0.009 0.000 1.014 175 R CB 0.992 31.321 30.300 0.049 0.000 1.007 175 R HN 0.623 nan 8.270 nan 0.000 0.466 176 L N 3.307 124.373 121.223 -0.262 0.000 2.660 176 L HA -0.084 4.257 4.340 0.000 0.000 0.272 176 L C 0.471 177.364 176.870 0.038 0.000 1.194 176 L CA 1.243 55.889 54.840 -0.324 0.000 0.945 176 L CB 0.541 42.557 42.059 -0.072 0.000 1.212 176 L HN 0.698 nan 8.230 nan 0.000 0.490 177 T N 3.789 118.480 114.554 0.229 0.000 3.440 177 T HA 0.024 4.374 4.350 0.000 0.000 0.209 177 T C -0.291 174.539 174.700 0.217 0.000 0.906 177 T CA 0.484 62.734 62.100 0.249 0.000 1.757 177 T CB -0.433 68.624 68.868 0.315 0.000 1.568 177 T HN 0.460 nan 8.240 nan 0.000 0.454 178 Y N 3.625 124.020 120.300 0.159 0.000 2.597 178 Y HA 0.351 4.901 4.550 0.000 0.000 0.336 178 Y C 0.044 175.908 175.900 -0.059 0.000 1.216 178 Y CA -0.597 57.532 58.100 0.049 0.000 1.463 178 Y CB 0.262 38.770 38.460 0.080 0.000 1.303 178 Y HN 0.408 nan 8.280 nan 0.000 0.576 179 S N 3.505 118.479 115.700 -1.210 0.000 2.556 179 S HA 0.397 4.867 4.470 0.000 0.000 0.271 179 S C -1.220 172.174 174.600 -2.010 0.000 1.135 179 S CA -1.078 56.079 58.200 -1.739 0.000 0.858 179 S CB 1.726 64.389 63.200 -0.895 0.000 1.114 179 S HN 0.707 nan 8.310 nan 0.000 0.468 180 N N 0.366 117.493 118.700 -2.623 0.000 2.646 180 N HA 0.325 5.065 4.740 0.000 0.000 0.296 180 N C -1.747 173.073 175.510 -1.150 0.000 1.886 180 N CA -0.465 51.636 53.050 -1.582 0.000 0.855 180 N CB 0.185 37.893 38.487 -1.299 0.000 1.336 180 N HN 0.726 nan 8.380 nan 0.000 0.496 181 W N 1.728 122.602 121.300 -0.711 0.000 2.210 181 W HA 0.173 4.833 4.660 0.000 0.000 0.330 181 W C 1.172 177.564 176.519 -0.213 0.000 1.334 181 W CA -0.522 56.629 57.345 -0.323 0.000 1.227 181 W CB 0.604 29.918 29.460 -0.245 0.000 1.178 181 W HN 0.018 nan 8.180 nan 0.000 0.560 182 K N 3.785 124.290 120.400 0.176 0.000 2.295 182 K HA 0.032 4.353 4.320 0.000 0.000 0.270 182 K C 0.456 177.092 176.600 0.059 0.000 1.011 182 K CA -0.603 55.730 56.287 0.076 0.000 0.953 182 K CB 0.488 33.038 32.500 0.082 0.000 0.956 182 K HN 0.401 nan 8.250 nan 0.000 0.477 183 K N 2.838 123.248 120.400 0.016 0.000 2.511 183 K HA -0.173 4.147 4.320 0.000 0.000 0.280 183 K C -0.746 175.847 176.600 -0.012 0.000 1.008 183 K CA 1.062 57.346 56.287 -0.004 0.000 1.050 183 K CB 0.183 32.676 32.500 -0.011 0.000 0.889 183 K HN 0.777 nan 8.250 nan 0.000 0.484 184 D N 1.074 121.452 120.400 -0.036 0.000 2.839 184 D HA -0.130 4.510 4.640 0.000 0.000 0.194 184 D C -0.835 175.413 176.300 -0.086 0.000 0.988 184 D CA 1.230 55.199 54.000 -0.051 0.000 1.009 184 D CB -0.494 40.289 40.800 -0.028 0.000 1.067 184 D HN 0.633 nan 8.370 nan 0.000 0.444 185 E N 0.576 120.715 120.200 -0.101 0.000 2.202 185 E HA 0.483 4.833 4.350 0.000 0.000 0.272 185 E C -2.248 173.981 176.600 -0.618 0.000 0.951 185 E CA -1.618 54.660 56.400 -0.204 0.000 0.813 185 E CB 1.364 31.086 29.700 0.037 0.000 1.151 185 E HN 0.090 nan 8.360 nan 0.000 0.398 186 P HA 0.171 nan 4.420 nan 0.000 0.284 186 P C -0.085 177.048 177.300 -0.279 0.000 1.253 186 P CA -0.321 62.356 63.100 -0.704 0.000 0.800 186 P CB 0.751 31.847 31.700 -1.006 0.000 0.961 187 N N 0.610 119.246 118.700 -0.107 0.000 2.159 187 N HA -0.005 4.735 4.740 0.000 0.000 0.217 187 N C 0.022 175.549 175.510 0.027 0.000 1.223 187 N CA -0.223 52.810 53.050 -0.028 0.000 0.896 187 N CB -0.749 37.746 38.487 0.012 0.000 1.064 187 N HN 0.283 nan 8.380 nan 0.000 0.518 188 D N 1.139 121.572 120.400 0.055 0.000 2.704 188 D HA -0.282 4.358 4.640 0.000 0.000 0.232 188 D C -0.537 175.796 176.300 0.056 0.000 1.183 188 D CA 0.630 54.665 54.000 0.060 0.000 0.647 188 D CB -1.509 39.298 40.800 0.012 0.000 1.013 188 D HN 0.485 nan 8.370 nan 0.000 0.415 189 H N 0.193 119.270 119.070 0.012 0.000 2.972 189 H HA 0.324 4.880 4.556 0.000 0.000 0.343 189 H C 1.703 177.039 175.328 0.013 0.000 1.054 189 H CA 1.748 57.802 56.048 0.010 0.000 1.412 189 H CB 0.364 30.135 29.762 0.014 0.000 1.385 189 H HN 0.531 nan 8.280 nan 0.000 0.600 190 G N 3.237 111.597 108.800 -0.734 0.000 2.660 190 G HA2 -0.443 3.517 3.960 0.000 0.000 0.321 190 G HA3 -0.443 3.517 3.960 0.000 0.000 0.321 190 G C 1.336 176.146 174.900 -0.149 0.000 1.246 190 G CA 1.784 46.637 45.100 -0.411 0.000 1.000 190 G HN 0.867 nan 8.290 nan 0.000 0.550 191 S N 0.649 116.314 115.700 -0.058 0.000 2.469 191 S HA 0.394 4.864 4.470 0.000 0.000 0.238 191 S C 1.480 176.074 174.600 -0.010 0.000 0.998 191 S CA 1.264 59.451 58.200 -0.022 0.000 0.957 191 S CB -0.278 62.926 63.200 0.006 0.000 0.764 191 S HN 2.714 nan 8.310 nan 0.000 0.514 192 G N -0.061 108.740 108.800 0.002 0.000 2.379 192 G HA2 0.271 4.231 3.960 0.000 0.000 0.609 192 G HA3 0.271 4.231 3.960 0.000 0.000 0.609 192 G C -1.726 173.206 174.900 0.054 0.000 1.484 192 G CA -1.073 44.036 45.100 0.014 0.000 0.921 192 G HN 0.212 nan 8.290 nan 0.000 0.658 193 E N 0.738 120.977 120.200 0.064 0.000 2.302 193 E HA 0.405 4.755 4.350 0.000 0.000 0.263 193 E C -0.895 175.768 176.600 0.105 0.000 0.897 193 E CA -0.765 55.698 56.400 0.105 0.000 0.809 193 E CB 2.006 31.791 29.700 0.141 0.000 1.270 193 E HN 0.349 nan 8.360 nan 0.000 0.410 194 D N 0.787 121.230 120.400 0.072 0.000 2.479 194 D HA 0.120 4.760 4.640 0.000 0.000 0.216 194 D C 0.159 176.488 176.300 0.049 0.000 1.110 194 D CA 0.221 54.224 54.000 0.005 0.000 0.841 194 D CB 0.517 41.270 40.800 -0.079 0.000 1.040 194 D HN 0.249 nan 8.370 nan 0.000 0.505 195 c N 0.170 118.803 118.600 0.055 0.000 2.423 195 c HA 0.756 5.326 4.570 0.000 0.000 0.378 195 c C 0.111 174.280 174.090 0.133 0.000 1.244 195 c CA -0.609 55.677 56.329 -0.071 0.000 1.978 195 c CB 2.001 44.350 42.510 -0.268 0.000 2.252 195 c HN -0.093 nan 8.230 nan 0.000 0.526 196 V N 1.143 121.080 119.914 0.038 0.000 2.760 196 V HA 0.637 4.757 4.120 0.000 0.000 0.309 196 V C -0.187 175.802 176.094 -0.175 0.000 1.077 196 V CA -0.314 61.949 62.300 -0.061 0.000 0.910 196 V CB 2.053 33.714 31.823 -0.270 0.000 1.008 196 V HN 1.038 nan 8.190 nan 0.000 0.424 197 T N 1.754 116.129 114.554 -0.298 0.000 2.863 197 T HA 0.720 5.070 4.350 0.000 0.000 0.285 197 T C -0.495 174.004 174.700 -0.335 0.000 1.009 197 T CA -0.489 61.350 62.100 -0.433 0.000 0.989 197 T CB 1.971 70.419 68.868 -0.701 0.000 1.004 197 T HN 0.633 nan 8.240 nan 0.000 0.455 198 I N 4.431 124.813 120.570 -0.312 0.000 2.352 198 I HA 0.445 4.615 4.170 0.000 0.000 0.290 198 I C 0.344 176.407 176.117 -0.088 0.000 1.036 198 I CA -0.797 60.398 61.300 -0.176 0.000 1.336 198 I CB 0.366 38.265 38.000 -0.168 0.000 1.407 198 I HN 0.738 nan 8.210 nan 0.000 0.497 199 V N 3.210 123.114 119.914 -0.016 0.000 3.556 199 V HA 0.349 4.470 4.120 0.000 0.000 0.292 199 V C 0.294 176.393 176.094 0.007 0.000 1.030 199 V CA -0.449 61.843 62.300 -0.012 0.000 1.009 199 V CB 0.755 32.577 31.823 -0.000 0.000 1.242 199 V HN 0.741 nan 8.190 nan 0.000 0.431 200 D N 1.530 121.934 120.400 0.007 0.000 2.813 200 D HA 0.139 4.779 4.640 0.000 0.000 0.248 200 D C 0.387 176.694 176.300 0.013 0.000 1.254 200 D CA 0.588 54.594 54.000 0.010 0.000 0.921 200 D CB -0.645 40.160 40.800 0.009 0.000 1.118 200 D HN 0.632 nan 8.370 nan 0.000 0.450 201 N N -1.206 117.505 118.700 0.019 0.000 1.938 201 N HA 0.081 4.821 4.740 0.000 0.000 0.225 201 N C 1.319 176.845 175.510 0.026 0.000 1.400 201 N CA 0.434 53.494 53.050 0.017 0.000 0.772 201 N CB 1.346 39.841 38.487 0.013 0.000 1.124 201 N HN 0.261 nan 8.380 nan 0.000 0.513 202 G N 1.653 110.479 108.800 0.045 0.000 2.253 202 G HA2 -0.268 3.692 3.960 0.000 0.000 0.251 202 G HA3 -0.268 3.692 3.960 0.000 0.000 0.251 202 G C 0.084 175.059 174.900 0.124 0.000 0.998 202 G CA 0.238 45.384 45.100 0.078 0.000 0.621 202 G HN 0.194 nan 8.290 nan 0.000 0.524 203 L N -0.057 121.209 121.223 0.071 0.000 2.473 203 L HA 0.454 4.795 4.340 0.000 0.000 0.268 203 L C 0.690 177.699 176.870 0.231 0.000 1.215 203 L CA -0.534 54.333 54.840 0.045 0.000 0.823 203 L CB 0.228 42.297 42.059 0.017 0.000 1.099 203 L HN 0.172 nan 8.230 nan 0.000 0.483 204 W N 0.910 122.117 121.300 -0.155 0.000 2.578 204 W HA 0.440 5.100 4.660 0.000 0.000 0.346 204 W C -0.178 176.363 176.519 0.037 0.000 1.075 204 W CA -1.025 56.200 57.345 -0.201 0.000 1.233 204 W CB 0.754 29.841 29.460 -0.622 0.000 1.358 204 W HN 0.314 nan 8.180 nan 0.000 0.574 205 N N 1.680 120.538 118.700 0.263 0.000 2.336 205 N HA 0.162 4.903 4.740 0.000 0.000 0.290 205 N C -1.369 174.272 175.510 0.219 0.000 1.058 205 N CA -0.466 52.731 53.050 0.246 0.000 0.865 205 N CB 1.340 39.876 38.487 0.082 0.000 1.581 205 N HN 0.353 nan 8.380 nan 0.000 0.480 206 D N 2.507 123.065 120.400 0.263 0.000 2.345 206 D HA 0.387 5.027 4.640 0.000 0.000 0.247 206 D C -0.267 176.111 176.300 0.130 0.000 1.108 206 D CA -0.053 54.077 54.000 0.217 0.000 0.894 206 D CB 1.305 42.255 40.800 0.252 0.000 1.203 206 D HN 0.460 nan 8.370 nan 0.000 0.430 207 I N -0.170 120.475 120.570 0.125 0.000 3.181 207 I HA 0.224 4.395 4.170 0.000 0.000 0.311 207 I C -0.700 175.519 176.117 0.170 0.000 1.287 207 I CA -0.672 60.693 61.300 0.107 0.000 0.958 207 I CB 2.229 40.226 38.000 -0.006 0.000 1.294 207 I HN 0.446 nan 8.210 nan 0.000 0.467 208 S N 2.070 117.879 115.700 0.181 0.000 2.549 208 S HA 0.035 4.505 4.470 0.000 0.000 0.286 208 S C 1.106 175.873 174.600 0.277 0.000 1.314 208 S CA -0.117 58.194 58.200 0.186 0.000 1.062 208 S CB 0.175 63.474 63.200 0.165 0.000 0.865 208 S HN 0.726 nan 8.310 nan 0.000 0.498 209 c N 4.157 122.860 118.600 0.172 0.000 2.456 209 c HA 0.033 4.603 4.570 0.000 0.000 0.279 209 c C 2.386 176.584 174.090 0.179 0.000 1.427 209 c CA 0.073 56.467 56.329 0.109 0.000 1.778 209 c CB -1.397 41.116 42.510 0.004 0.000 1.842 209 c HN 0.851 nan 8.230 nan 0.000 0.531 210 Q N 1.063 120.977 119.800 0.190 0.000 2.331 210 Q HA 0.283 4.623 4.340 0.000 0.000 0.203 210 Q C 1.155 177.288 176.000 0.222 0.000 0.944 210 Q CA 0.519 56.421 55.803 0.165 0.000 0.892 210 Q CB -0.336 28.469 28.738 0.111 0.000 0.983 210 Q HN 0.653 nan 8.270 nan 0.000 0.482 211 A N 0.256 123.267 122.820 0.318 0.000 2.425 211 A HA 0.356 4.677 4.320 0.000 0.000 0.242 211 A C -0.063 177.739 177.584 0.362 0.000 1.077 211 A CA -0.203 52.008 52.037 0.290 0.000 0.781 211 A CB 0.430 19.638 19.000 0.347 0.000 1.020 211 A HN 0.134 nan 8.150 nan 0.000 0.494 212 S N 1.862 117.608 115.700 0.076 0.000 2.422 212 S HA 0.496 4.967 4.470 0.000 0.000 0.298 212 S C -0.356 174.074 174.600 -0.283 0.000 1.118 212 S CA -0.423 57.814 58.200 0.060 0.000 1.083 212 S CB 0.036 63.245 63.200 0.016 0.000 0.971 212 S HN 0.709 nan 8.310 nan 0.000 0.478 213 H N 0.605 119.734 119.070 0.097 0.000 2.855 213 H HA 0.350 4.906 4.556 0.000 0.000 0.363 213 H C -0.098 175.258 175.328 0.047 0.000 1.185 213 H CA -0.743 55.241 56.048 -0.108 0.000 1.174 213 H CB 1.247 30.649 29.762 -0.600 0.000 1.857 213 H HN 0.373 nan 8.280 nan 0.000 0.565 214 T N 1.324 115.950 114.554 0.120 0.000 2.928 214 T HA 0.218 4.568 4.350 0.000 0.000 0.305 214 T C 0.433 175.217 174.700 0.140 0.000 1.035 214 T CA -0.259 61.908 62.100 0.112 0.000 1.145 214 T CB 0.161 69.081 68.868 0.088 0.000 0.963 214 T HN 0.548 nan 8.240 nan 0.000 0.545 215 A N 3.649 126.535 122.820 0.110 0.000 2.302 215 A HA 0.563 4.883 4.320 0.000 0.000 0.295 215 A C -0.227 177.381 177.584 0.039 0.000 1.235 215 A CA -0.566 51.524 52.037 0.090 0.000 0.876 215 A CB 0.203 19.238 19.000 0.058 0.000 1.133 215 A HN 0.688 nan 8.150 nan 0.000 0.533 216 V N 3.091 123.027 119.914 0.038 0.000 2.483 216 V HA 0.280 4.400 4.120 0.000 0.000 0.297 216 V C -0.199 175.900 176.094 0.008 0.000 1.027 216 V CA -0.633 61.679 62.300 0.021 0.000 0.855 216 V CB 1.137 32.960 31.823 0.000 0.000 0.995 216 V HN 1.013 nan 8.190 nan 0.000 0.424 217 c N 3.653 122.245 118.600 -0.014 0.000 2.365 217 c HA 0.675 5.245 4.570 0.000 0.000 0.349 217 c C 0.248 174.165 174.090 -0.288 0.000 1.191 217 c CA -0.596 55.617 56.329 -0.193 0.000 2.114 217 c CB 1.139 43.489 42.510 -0.267 0.000 2.367 217 c HN 0.956 nan 8.230 nan 0.000 0.530 218 E N 0.799 120.674 120.200 -0.542 0.000 2.199 218 E HA 0.651 5.001 4.350 0.000 0.000 0.269 218 E C -1.784 174.186 176.600 -1.050 0.000 0.899 218 E CA -0.305 55.750 56.400 -0.574 0.000 0.772 218 E CB 0.943 30.557 29.700 -0.144 0.000 1.155 218 E HN 0.555 nan 8.360 nan 0.000 0.408 219 F N 3.121 122.734 119.950 -0.562 0.000 2.546 219 F HA 0.434 4.962 4.527 0.001 0.000 0.320 219 F C -2.058 173.617 175.800 -0.207 0.000 1.076 219 F CA -2.401 55.360 58.000 -0.398 0.000 0.928 219 F CB 1.454 40.110 39.000 -0.573 0.000 1.189 219 F HN 0.356 nan 8.300 nan 0.000 0.465 220 P HA 0.065 nan 4.420 nan 0.000 0.267 220 P C -0.530 176.841 177.300 0.119 0.000 1.201 220 P CA 0.028 63.166 63.100 0.063 0.000 0.775 220 P CB 0.428 32.169 31.700 0.067 0.000 0.854 221 A N 0.000 122.855 122.820 0.059 0.000 2.254 221 A HA 0.000 4.320 4.320 0.000 0.000 0.244 221 A CA 0.000 52.072 52.037 0.058 0.000 0.836 221 A CB 0.000 19.014 19.000 0.024 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486