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 2kmb_1_1 DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQKK KTAVcEFPA 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 1.953 122.522 120.570 -0.002 0.000 2.145 74 I HA -0.272 3.899 4.170 0.002 0.000 0.244 74 I C 1.990 178.106 176.117 -0.002 0.000 1.075 74 I CA 2.709 64.008 61.300 -0.002 0.000 1.332 74 I CB -0.019 37.980 38.000 -0.002 0.000 1.033 74 I HN 0.859 nan 8.210 nan 0.000 0.410 75 E N -0.816 119.383 120.200 -0.002 0.000 2.150 75 E HA -0.156 4.195 4.350 0.002 0.000 0.193 75 E C 2.243 178.842 176.600 -0.002 0.000 0.985 75 E CA 1.339 57.738 56.400 -0.002 0.000 0.814 75 E CB -0.111 29.588 29.700 -0.002 0.000 0.752 75 E HN 0.410 nan 8.360 nan 0.000 0.466 76 V N 1.567 121.480 119.914 -0.002 0.000 2.358 76 V HA -0.238 3.884 4.120 0.002 0.000 0.246 76 V C 2.034 178.127 176.094 -0.002 0.000 1.047 76 V CA 1.654 63.953 62.300 -0.002 0.000 1.035 76 V CB -0.319 31.502 31.823 -0.002 0.000 0.658 76 V HN 0.184 nan 8.190 nan 0.000 0.452 77 K N -0.184 120.215 120.400 -0.002 0.000 2.097 77 K HA -0.101 4.221 4.320 0.002 0.000 0.206 77 K C 2.137 178.736 176.600 -0.003 0.000 1.049 77 K CA 1.236 57.522 56.287 -0.002 0.000 0.933 77 K CB -0.295 32.204 32.500 -0.002 0.000 0.717 77 K HN 0.337 nan 8.250 nan 0.000 0.442 78 L N 0.584 121.805 121.223 -0.002 0.000 2.046 78 L HA -0.192 4.149 4.340 0.002 0.000 0.208 78 L C 2.565 179.433 176.870 -0.003 0.000 1.077 78 L CA 1.197 56.035 54.840 -0.002 0.000 0.747 78 L CB -0.468 41.590 42.059 -0.002 0.000 0.896 78 L HN 0.205 nan 8.230 nan 0.000 0.432 79 A N -0.104 122.714 122.820 -0.003 0.000 1.969 79 A HA -0.248 4.073 4.320 0.002 0.000 0.218 79 A C 2.000 179.583 177.584 -0.003 0.000 1.169 79 A CA 2.028 54.063 52.037 -0.003 0.000 0.635 79 A CB -0.705 18.293 19.000 -0.003 0.000 0.810 79 A HN 0.511 nan 8.150 nan 0.000 0.445 80 N N -0.589 118.110 118.700 -0.003 0.000 2.188 80 N HA -0.137 4.604 4.740 0.002 0.000 0.184 80 N C 1.723 177.231 175.510 -0.004 0.000 1.018 80 N CA 1.854 54.902 53.050 -0.004 0.000 0.858 80 N CB -0.362 38.123 38.487 -0.003 0.000 0.989 80 N HN 0.504 nan 8.380 nan 0.000 0.426 81 M N 0.242 119.840 119.600 -0.003 0.000 2.117 81 M HA -0.130 4.351 4.480 0.002 0.000 0.262 81 M C 1.494 177.792 176.300 -0.004 0.000 1.065 81 M CA 1.581 56.879 55.300 -0.004 0.000 1.114 81 M CB -0.075 32.523 32.600 -0.003 0.000 1.361 81 M HN 0.205 nan 8.290 nan 0.000 0.408 82 E N 0.166 120.364 120.200 -0.004 0.000 2.077 82 E HA -0.181 4.170 4.350 0.002 0.000 0.193 82 E C 1.978 178.576 176.600 -0.004 0.000 0.989 82 E CA 1.283 57.681 56.400 -0.004 0.000 0.800 82 E CB -0.274 29.424 29.700 -0.003 0.000 0.746 82 E HN 0.659 nan 8.360 nan 0.000 0.452 83 A N 1.571 124.388 122.820 -0.004 0.000 1.930 83 A HA -0.192 4.129 4.320 0.002 0.000 0.217 83 A C 2.010 179.591 177.584 -0.005 0.000 1.175 83 A CA 1.102 53.136 52.037 -0.005 0.000 0.627 83 A CB -0.199 18.798 19.000 -0.005 0.000 0.815 83 A HN 0.063 nan 8.150 nan 0.000 0.443 84 E N 0.032 120.229 120.200 -0.005 0.000 2.072 84 E HA -0.131 4.220 4.350 0.002 0.000 0.191 84 E C 2.011 178.608 176.600 -0.006 0.000 0.985 84 E CA 1.083 57.480 56.400 -0.005 0.000 0.801 84 E CB -0.354 29.343 29.700 -0.005 0.000 0.750 84 E HN 0.730 nan 8.360 nan 0.000 0.452 85 I N 1.286 121.853 120.570 -0.005 0.000 2.179 85 I HA -0.287 3.885 4.170 0.002 0.000 0.242 85 I C 1.946 178.060 176.117 -0.006 0.000 1.088 85 I CA 1.132 62.429 61.300 -0.005 0.000 1.357 85 I CB -0.394 37.603 38.000 -0.005 0.000 1.051 85 I HN 0.097 nan 8.210 nan 0.000 0.409 86 N N -0.112 118.584 118.700 -0.006 0.000 2.166 86 N HA -0.151 4.590 4.740 0.002 0.000 0.186 86 N C 1.649 177.155 175.510 -0.007 0.000 1.019 86 N CA 1.650 54.697 53.050 -0.006 0.000 0.856 86 N CB -0.053 38.431 38.487 -0.005 0.000 0.993 86 N HN 0.288 nan 8.380 nan 0.000 0.426 87 T N 1.067 115.616 114.554 -0.007 0.000 2.821 87 T HA -0.073 4.278 4.350 0.002 0.000 0.267 87 T C 1.773 176.468 174.700 -0.009 0.000 1.046 87 T CA 0.548 62.643 62.100 -0.009 0.000 1.139 87 T CB -0.173 68.690 68.868 -0.008 0.000 0.871 87 T HN 0.081 nan 8.240 nan 0.000 0.454 88 L N 1.236 122.454 121.223 -0.008 0.000 2.093 88 L HA 0.061 4.402 4.340 0.002 0.000 0.208 88 L C 2.189 179.053 176.870 -0.009 0.000 1.085 88 L CA 1.713 56.548 54.840 -0.009 0.000 0.755 88 L CB -0.531 41.523 42.059 -0.008 0.000 0.904 88 L HN 0.091 nan 8.230 nan 0.000 0.435 89 K N -1.132 119.263 120.400 -0.008 0.000 2.057 89 K HA -0.123 4.198 4.320 0.002 0.000 0.207 89 K C 2.071 178.666 176.600 -0.009 0.000 1.049 89 K CA 1.658 57.940 56.287 -0.008 0.000 0.931 89 K CB -0.215 32.282 32.500 -0.006 0.000 0.714 89 K HN 0.296 nan 8.250 nan 0.000 0.440 90 S N 1.181 116.875 115.700 -0.010 0.000 2.368 90 S HA -0.106 4.366 4.470 0.002 0.000 0.224 90 S C 1.741 176.333 174.600 -0.014 0.000 1.029 90 S CA 1.231 59.424 58.200 -0.012 0.000 0.988 90 S CB -0.062 63.131 63.200 -0.012 0.000 0.838 90 S HN 0.276 nan 8.310 nan 0.000 0.462 91 K N 0.591 120.983 120.400 -0.014 0.000 2.097 91 K HA 0.007 4.329 4.320 0.002 0.000 0.205 91 K C 2.055 178.646 176.600 -0.015 0.000 1.050 91 K CA 0.773 57.051 56.287 -0.015 0.000 0.938 91 K CB -0.283 32.209 32.500 -0.014 0.000 0.718 91 K HN 0.172 nan 8.250 nan 0.000 0.442 92 L N 1.643 122.858 121.223 -0.014 0.000 2.093 92 L HA -0.144 4.198 4.340 0.002 0.000 0.208 92 L C 2.155 179.017 176.870 -0.014 0.000 1.085 92 L CA 1.860 56.691 54.840 -0.016 0.000 0.755 92 L CB -0.371 41.679 42.059 -0.015 0.000 0.904 92 L HN 0.048 nan 8.230 nan 0.000 0.435 93 E N -0.302 119.891 120.200 -0.011 0.000 2.106 93 E HA -0.185 4.167 4.350 0.002 0.000 0.192 93 E C 2.139 178.732 176.600 -0.012 0.000 0.984 93 E CA 1.479 57.874 56.400 -0.008 0.000 0.806 93 E CB -0.440 29.256 29.700 -0.006 0.000 0.750 93 E HN 0.572 nan 8.360 nan 0.000 0.458 94 L N -0.125 121.088 121.223 -0.017 0.000 2.093 94 L HA -0.157 4.184 4.340 0.002 0.000 0.208 94 L C 2.333 179.192 176.870 -0.018 0.000 1.085 94 L CA 1.644 56.469 54.840 -0.024 0.000 0.755 94 L CB -0.523 41.519 42.059 -0.028 0.000 0.904 94 L HN 0.193 nan 8.230 nan 0.000 0.435 95 T N -0.596 113.952 114.554 -0.011 0.000 2.746 95 T HA -0.172 4.179 4.350 0.002 0.000 0.267 95 T C 1.570 176.279 174.700 0.016 0.000 1.039 95 T CA 1.793 63.893 62.100 -0.000 0.000 1.142 95 T CB -0.392 68.470 68.868 -0.011 0.000 0.866 95 T HN 0.438 nan 8.240 nan 0.000 0.444 96 N N 0.567 119.269 118.700 0.004 0.000 2.120 96 N HA -0.059 4.682 4.740 0.002 0.000 0.188 96 N C 1.995 177.525 175.510 0.033 0.000 1.024 96 N CA 0.869 53.930 53.050 0.018 0.000 0.852 96 N CB -0.026 38.466 38.487 0.007 0.000 1.003 96 N HN 0.339 nan 8.380 nan 0.000 0.424 97 K N 0.547 120.950 120.400 0.004 0.000 2.057 97 K HA -0.130 4.191 4.320 0.002 0.000 0.207 97 K C 1.963 178.552 176.600 -0.017 0.000 1.049 97 K CA 0.842 57.117 56.287 -0.020 0.000 0.931 97 K CB -0.234 32.245 32.500 -0.036 0.000 0.714 97 K HN 0.098 nan 8.250 nan 0.000 0.440 98 L N 1.034 122.256 121.223 -0.001 0.000 2.093 98 L HA -0.184 4.158 4.340 0.002 0.000 0.208 98 L C 2.382 179.291 176.870 0.064 0.000 1.085 98 L CA 1.818 56.675 54.840 0.027 0.000 0.755 98 L CB -0.689 41.378 42.059 0.013 0.000 0.904 98 L HN 0.309 nan 8.230 nan 0.000 0.435 99 H N -0.404 118.641 119.070 -0.041 0.000 2.357 99 H HA -0.102 4.455 4.556 0.002 0.000 0.301 99 H C 1.895 177.121 175.328 -0.169 0.000 1.082 99 H CA 1.516 57.523 56.048 -0.068 0.000 1.342 99 H CB 0.232 29.955 29.762 -0.064 0.000 1.389 99 H HN 0.442 nan 8.280 nan 0.000 0.511 100 A N 0.897 123.546 122.820 -0.285 0.000 1.902 100 A HA -0.187 4.134 4.320 0.002 0.000 0.217 100 A C 2.392 179.621 177.584 -0.593 0.000 1.181 100 A CA 1.376 52.926 52.037 -0.810 0.000 0.623 100 A CB -1.294 17.225 19.000 -0.802 0.000 0.818 100 A HN 0.517 nan 8.150 nan 0.000 0.443 101 F N 1.654 121.366 119.950 -0.397 0.000 2.095 101 F HA -0.189 4.339 4.527 0.001 0.000 0.298 101 F C 2.469 178.126 175.800 -0.239 0.000 1.104 101 F CA 2.041 59.883 58.000 -0.264 0.000 1.232 101 F CB -0.385 38.515 39.000 -0.166 0.000 0.987 101 F HN 0.198 nan 8.300 nan 0.000 0.475 102 S N 0.004 115.583 115.700 -0.202 0.000 2.447 102 S HA -0.122 4.349 4.470 0.002 0.000 0.233 102 S C 1.673 176.087 174.600 -0.310 0.000 1.006 102 S CA 1.038 59.084 58.200 -0.256 0.000 0.957 102 S CB -0.236 62.888 63.200 -0.127 0.000 0.773 102 S HN 0.297 nan 8.310 nan 0.000 0.507 103 M N 0.366 119.732 119.600 -0.390 0.000 2.563 103 M HA 0.224 4.705 4.480 0.002 0.000 0.231 103 M C 1.559 177.755 176.300 -0.173 0.000 1.136 103 M CA 0.323 55.461 55.300 -0.270 0.000 1.026 103 M CB -1.051 31.385 32.600 -0.274 0.000 1.597 103 M HN 0.464 nan 8.290 nan 0.000 0.495 104 G N 1.143 109.780 108.800 -0.273 0.000 2.141 104 G HA2 -0.253 3.708 3.960 0.002 0.000 0.231 104 G HA3 -0.253 3.708 3.960 0.002 0.000 0.231 104 G C 0.282 175.086 174.900 -0.160 0.000 0.984 104 G CA 0.114 45.094 45.100 -0.200 0.000 0.660 104 G HN 0.465 nan 8.290 nan 0.000 0.525 105 K N 0.950 121.189 120.400 -0.267 0.000 2.436 105 K HA 0.246 4.568 4.320 0.002 0.000 0.282 105 K C 0.290 176.838 176.600 -0.086 0.000 1.044 105 K CA 0.022 56.196 56.287 -0.189 0.000 1.028 105 K CB 0.251 32.478 32.500 -0.454 0.000 0.919 105 K HN 0.016 nan 8.250 nan 0.000 0.474 106 K N 2.227 122.620 120.400 -0.013 0.000 2.118 106 K HA 0.137 4.458 4.320 0.002 0.000 0.267 106 K C -0.305 176.312 176.600 0.029 0.000 0.991 106 K CA -0.451 55.843 56.287 0.011 0.000 0.916 106 K CB 1.552 34.066 32.500 0.023 0.000 1.041 106 K HN 0.558 nan 8.250 nan 0.000 0.455 107 S N 0.730 116.454 115.700 0.040 0.000 2.673 107 S HA 0.103 4.574 4.470 0.002 0.000 0.308 107 S C 1.235 175.853 174.600 0.030 0.000 1.246 107 S CA 0.967 59.190 58.200 0.037 0.000 1.077 107 S CB -0.325 62.896 63.200 0.036 0.000 0.814 107 S HN 0.831 nan 8.310 nan 0.000 0.503 108 G N 2.492 111.310 108.800 0.030 0.000 2.166 108 G HA2 -0.242 3.719 3.960 0.002 0.000 0.260 108 G HA3 -0.242 3.719 3.960 0.002 0.000 0.260 108 G C -0.114 174.803 174.900 0.029 0.000 0.986 108 G CA 0.207 45.324 45.100 0.027 0.000 0.683 108 G HN 0.534 nan 8.290 nan 0.000 0.527 109 K N 0.422 120.844 120.400 0.036 0.000 2.259 109 K HA 0.451 4.772 4.320 0.002 0.000 0.249 109 K C 0.616 177.239 176.600 0.039 0.000 0.942 109 K CA -0.764 55.541 56.287 0.030 0.000 0.816 109 K CB 1.851 34.371 32.500 0.035 0.000 1.155 109 K HN 0.565 nan 8.250 nan 0.000 0.428 110 K N 0.853 121.238 120.400 -0.025 0.000 2.219 110 K HA 0.381 4.703 4.320 0.002 0.000 0.258 110 K C -0.222 176.240 176.600 -0.230 0.000 1.008 110 K CA -0.335 55.893 56.287 -0.098 0.000 0.928 110 K CB 0.250 32.619 32.500 -0.220 0.000 0.983 110 K HN 0.415 nan 8.250 nan 0.000 0.484 111 F N -1.163 118.518 119.950 -0.449 0.000 2.598 111 F HA 0.696 5.223 4.527 0.001 0.000 0.327 111 F C -1.341 174.057 175.800 -0.670 0.000 1.057 111 F CA -1.726 55.954 58.000 -0.534 0.000 0.957 111 F CB 0.839 39.743 39.000 -0.160 0.000 1.278 111 F HN 0.322 nan 8.300 nan 0.000 0.484 112 F N 0.711 120.779 119.950 0.197 0.000 2.546 112 F HA 0.802 5.330 4.527 0.002 0.000 0.320 112 F C -0.583 175.334 175.800 0.195 0.000 1.076 112 F CA -1.310 56.742 58.000 0.087 0.000 0.928 112 F CB 2.068 41.093 39.000 0.043 0.000 1.189 112 F HN 0.424 nan 8.300 nan 0.000 0.465 113 V N 0.625 120.742 119.914 0.339 0.000 3.049 113 V HA 0.797 4.919 4.120 0.002 0.000 0.309 113 V C -0.671 175.513 176.094 0.150 0.000 1.148 113 V CA -0.678 61.784 62.300 0.269 0.000 0.990 113 V CB 2.331 34.365 31.823 0.351 0.000 1.039 113 V HN 0.867 nan 8.190 nan 0.000 0.430 114 T N 0.990 115.556 114.554 0.019 0.000 2.923 114 T HA 0.365 4.716 4.350 0.002 0.000 0.311 114 T C -0.063 174.511 174.700 -0.209 0.000 1.183 114 T CA -0.306 61.730 62.100 -0.107 0.000 1.020 114 T CB 1.565 70.301 68.868 -0.220 0.000 1.165 114 T HN 0.882 nan 8.240 nan 0.000 0.482 115 N N 2.112 120.737 118.700 -0.125 0.000 2.236 115 N HA 0.088 4.829 4.740 0.002 0.000 0.196 115 N C 0.430 175.946 175.510 0.009 0.000 1.114 115 N CA 0.088 53.111 53.050 -0.046 0.000 0.859 115 N CB -0.392 38.114 38.487 0.032 0.000 0.982 115 N HN 0.813 nan 8.380 nan 0.000 0.493 116 H N -1.241 117.862 119.070 0.056 0.000 3.080 116 H HA -0.164 4.393 4.556 0.002 0.000 0.254 116 H C -0.627 174.723 175.328 0.037 0.000 1.179 116 H CA 1.128 57.201 56.048 0.041 0.000 1.144 116 H CB -1.688 28.095 29.762 0.034 0.000 1.261 116 H HN 0.616 nan 8.280 nan 0.000 0.333 117 E N 1.243 121.508 120.200 0.108 0.000 2.259 117 E HA 0.308 4.659 4.350 0.002 0.000 0.281 117 E C 0.091 176.739 176.600 0.081 0.000 1.027 117 E CA -0.540 55.912 56.400 0.087 0.000 0.838 117 E CB 0.841 30.582 29.700 0.068 0.000 1.066 117 E HN 0.213 nan 8.360 nan 0.000 0.401 118 R N 4.705 125.250 120.500 0.075 0.000 2.312 118 R HA 0.466 4.808 4.340 0.002 0.000 0.311 118 R C 0.004 176.361 176.300 0.096 0.000 1.004 118 R CA -0.184 55.963 56.100 0.078 0.000 0.902 118 R CB 1.072 31.404 30.300 0.054 0.000 1.073 118 R HN 0.577 nan 8.270 nan 0.000 0.457 119 M N 0.224 119.911 119.600 0.145 0.000 2.773 119 M HA 0.525 5.006 4.480 0.002 0.000 0.270 119 M C -2.987 173.465 176.300 0.254 0.000 1.238 119 M CA -2.549 52.839 55.300 0.147 0.000 0.832 119 M CB 2.289 34.945 32.600 0.094 0.000 1.672 119 M HN 0.124 nan 8.290 nan 0.000 0.480 120 P HA 0.146 nan 4.420 nan 0.000 0.272 120 P C -0.010 177.310 177.300 0.033 0.000 1.223 120 P CA -0.249 62.966 63.100 0.192 0.000 0.784 120 P CB 0.308 32.064 31.700 0.093 0.000 0.923 121 F N 2.592 122.265 119.950 -0.462 0.000 2.120 121 F HA -0.281 4.247 4.527 0.002 0.000 0.300 121 F C 2.159 177.760 175.800 -0.332 0.000 1.095 121 F CA 2.576 60.100 58.000 -0.794 0.000 1.249 121 F CB -0.836 37.489 39.000 -1.125 0.000 0.995 121 F HN 0.303 nan 8.300 nan 0.000 0.480 122 S N -0.304 115.235 115.700 -0.269 0.000 2.399 122 S HA -0.186 4.285 4.470 0.002 0.000 0.231 122 S C 2.000 176.446 174.600 -0.256 0.000 1.022 122 S CA 0.968 59.002 58.200 -0.276 0.000 0.983 122 S CB -0.498 62.641 63.200 -0.102 0.000 0.803 122 S HN 0.346 nan 8.310 nan 0.000 0.480 123 K N 1.193 121.490 120.400 -0.172 0.000 2.062 123 K HA 0.135 4.456 4.320 0.002 0.000 0.205 123 K C 2.298 178.814 176.600 -0.140 0.000 1.051 123 K CA 1.074 57.295 56.287 -0.110 0.000 0.941 123 K CB -0.994 31.484 32.500 -0.036 0.000 0.719 123 K HN 0.401 nan 8.250 nan 0.000 0.440 124 V N 1.788 121.592 119.914 -0.184 0.000 2.295 124 V HA -0.234 3.888 4.120 0.002 0.000 0.246 124 V C 2.554 178.493 176.094 -0.257 0.000 1.049 124 V CA 1.753 63.955 62.300 -0.163 0.000 1.024 124 V CB -0.449 31.312 31.823 -0.105 0.000 0.648 124 V HN 0.326 nan 8.190 nan 0.000 0.447 125 K N 0.230 120.347 120.400 -0.472 0.000 2.032 125 K HA -0.189 4.132 4.320 0.002 0.000 0.209 125 K C 2.231 178.687 176.600 -0.240 0.000 1.048 125 K CA 1.611 57.637 56.287 -0.436 0.000 0.927 125 K CB -0.398 31.711 32.500 -0.652 0.000 0.712 125 K HN 0.435 nan 8.250 nan 0.000 0.441 126 A N 1.315 124.013 122.820 -0.203 0.000 1.902 126 A HA -0.166 4.156 4.320 0.002 0.000 0.217 126 A C 2.119 179.653 177.584 -0.083 0.000 1.181 126 A CA 1.471 53.436 52.037 -0.120 0.000 0.623 126 A CB -0.664 18.278 19.000 -0.098 0.000 0.818 126 A HN 0.448 nan 8.150 nan 0.000 0.443 127 L N -0.417 120.758 121.223 -0.080 0.000 1.976 127 L HA -0.241 4.100 4.340 0.002 0.000 0.209 127 L C 2.590 179.445 176.870 -0.025 0.000 1.071 127 L CA 2.287 57.104 54.840 -0.037 0.000 0.746 127 L CB -0.501 41.544 42.059 -0.024 0.000 0.890 127 L HN 0.487 nan 8.230 nan 0.000 0.432 128 c N -0.899 117.664 118.600 -0.062 0.000 2.413 128 c HA -0.172 4.399 4.570 0.002 0.000 0.276 128 c C 3.254 177.305 174.090 -0.065 0.000 1.248 128 c CA 1.217 57.498 56.329 -0.080 0.000 1.742 128 c CB -1.063 41.347 42.510 -0.168 0.000 2.017 128 c HN 0.734 nan 8.230 nan 0.000 0.481 129 S N 0.266 115.920 115.700 -0.077 0.000 2.370 129 S HA -0.244 4.228 4.470 0.002 0.000 0.226 129 S C 1.954 176.545 174.600 -0.016 0.000 1.033 129 S CA 2.014 60.181 58.200 -0.055 0.000 1.011 129 S CB -0.440 62.720 63.200 -0.066 0.000 0.852 129 S HN 0.756 nan 8.310 nan 0.000 0.457 130 E N 0.072 120.266 120.200 -0.011 0.000 2.153 130 E HA -0.081 4.270 4.350 0.002 0.000 0.194 130 E C 1.454 178.075 176.600 0.036 0.000 0.988 130 E CA 1.005 57.408 56.400 0.007 0.000 0.811 130 E CB -0.128 29.573 29.700 0.001 0.000 0.746 130 E HN 0.560 nan 8.360 nan 0.000 0.466 131 L N 0.209 121.477 121.223 0.075 0.000 2.612 131 L HA 0.216 4.557 4.340 0.002 0.000 0.230 131 L C 0.373 177.378 176.870 0.225 0.000 1.140 131 L CA 0.003 54.934 54.840 0.151 0.000 0.896 131 L CB -0.084 42.132 42.059 0.261 0.000 1.065 131 L HN 0.122 nan 8.230 nan 0.000 0.447 132 R N 0.052 120.626 120.500 0.124 0.000 3.531 132 R HA -0.150 4.191 4.340 0.002 0.000 0.280 132 R C 0.353 176.719 176.300 0.110 0.000 1.130 132 R CA 0.385 56.547 56.100 0.104 0.000 0.757 132 R CB -1.995 28.367 30.300 0.103 0.000 1.218 132 R HN 0.556 nan 8.270 nan 0.000 0.454 133 G N -1.000 107.779 108.800 -0.034 0.000 3.135 133 G HA2 0.774 4.736 3.960 0.002 0.000 0.278 133 G HA3 0.774 4.736 3.960 0.002 0.000 0.278 133 G C -0.446 174.268 174.900 -0.310 0.000 1.302 133 G CA 0.262 45.126 45.100 -0.393 0.000 0.880 133 G HN 0.201 nan 8.290 nan 0.000 0.574 134 T N -3.388 110.932 114.554 -0.389 0.000 2.816 134 T HA 0.566 4.917 4.350 0.002 0.000 0.299 134 T C -0.583 173.996 174.700 -0.202 0.000 1.230 134 T CA -0.588 61.380 62.100 -0.219 0.000 1.007 134 T CB 1.238 70.027 68.868 -0.133 0.000 1.289 134 T HN 0.704 nan 8.240 nan 0.000 0.508 135 V N 1.874 121.724 119.914 -0.105 0.000 2.673 135 V HA 0.448 4.569 4.120 0.002 0.000 0.303 135 V C 1.487 177.580 176.094 -0.002 0.000 1.046 135 V CA -0.119 62.160 62.300 -0.035 0.000 1.126 135 V CB -0.156 31.706 31.823 0.064 0.000 0.934 135 V HN 1.291 nan 8.190 nan 0.000 0.487 136 A N 6.617 129.444 122.820 0.012 0.000 2.587 136 A HA 0.316 4.637 4.320 0.002 0.000 0.235 136 A C -0.150 177.441 177.584 0.012 0.000 1.044 136 A CA 0.456 52.523 52.037 0.050 0.000 0.754 136 A CB -0.375 18.619 19.000 -0.011 0.000 0.968 136 A HN 0.751 nan 8.150 nan 0.000 0.509 137 I N 4.430 125.037 120.570 0.062 0.000 2.468 137 I HA 0.277 4.448 4.170 0.002 0.000 0.284 137 I C -2.560 173.608 176.117 0.085 0.000 1.038 137 I CA -1.997 59.334 61.300 0.052 0.000 1.083 137 I CB 2.540 40.577 38.000 0.063 0.000 1.223 137 I HN 0.359 nan 8.210 nan 0.000 0.443 138 P HA 0.283 nan 4.420 nan 0.000 0.287 138 P C 0.061 177.555 177.300 0.323 0.000 1.307 138 P CA -0.524 62.696 63.100 0.200 0.000 0.777 138 P CB 0.715 32.642 31.700 0.379 0.000 0.883 139 R N 2.266 122.843 120.500 0.127 0.000 2.290 139 R HA 0.179 4.520 4.340 0.002 0.000 0.197 139 R C 0.310 176.479 176.300 -0.219 0.000 0.913 139 R CA 0.418 56.565 56.100 0.077 0.000 1.040 139 R CB -0.378 29.919 30.300 -0.005 0.000 0.992 139 R HN 0.626 nan 8.270 nan 0.000 0.500 140 N N -2.915 115.456 118.700 -0.548 0.000 3.116 140 N HA 0.181 4.922 4.740 0.002 0.000 0.244 140 N C 0.043 175.065 175.510 -0.813 0.000 1.485 140 N CA -0.094 52.339 53.050 -1.029 0.000 0.884 140 N CB 0.231 38.464 38.487 -0.425 0.000 1.415 140 N HN -0.213 nan 8.380 nan 0.000 0.524 141 A N -0.482 121.985 122.820 -0.590 0.000 1.972 141 A HA -0.204 4.117 4.320 0.002 0.000 0.219 141 A C 1.729 179.265 177.584 -0.081 0.000 1.169 141 A CA 1.920 53.857 52.037 -0.168 0.000 0.635 141 A CB -0.962 18.003 19.000 -0.058 0.000 0.810 141 A HN 0.817 nan 8.150 nan 0.000 0.446 142 E N 0.189 120.334 120.200 -0.093 0.000 2.028 142 E HA -0.231 4.121 4.350 0.002 0.000 0.191 142 E C 1.809 178.413 176.600 0.006 0.000 0.988 142 E CA 1.431 57.816 56.400 -0.026 0.000 0.799 142 E CB -0.256 29.434 29.700 -0.017 0.000 0.755 142 E HN 0.742 nan 8.360 nan 0.000 0.447 143 E N 0.259 120.462 120.200 0.005 0.000 2.110 143 E HA -0.190 4.162 4.350 0.002 0.000 0.193 143 E C 2.016 178.573 176.600 -0.071 0.000 0.988 143 E CA 1.087 57.520 56.400 0.055 0.000 0.804 143 E CB -0.184 29.584 29.700 0.113 0.000 0.745 143 E HN 0.239 nan 8.360 nan 0.000 0.458 144 N N 1.334 120.029 118.700 -0.009 0.000 2.084 144 N HA -0.198 4.544 4.740 0.002 0.000 0.190 144 N C 1.707 177.214 175.510 -0.005 0.000 1.030 144 N CA 1.402 54.486 53.050 0.057 0.000 0.849 144 N CB 0.037 38.657 38.487 0.220 0.000 1.012 144 N HN -0.041 nan 8.380 nan 0.000 0.423 145 K N -0.315 120.087 120.400 0.003 0.000 2.057 145 K HA -0.063 4.258 4.320 0.002 0.000 0.207 145 K C 1.855 178.443 176.600 -0.019 0.000 1.049 145 K CA 1.229 57.516 56.287 0.001 0.000 0.931 145 K CB -0.233 32.273 32.500 0.010 0.000 0.714 145 K HN 0.260 nan 8.250 nan 0.000 0.440 146 A N 1.088 123.893 122.820 -0.026 0.000 1.877 146 A HA -0.149 4.172 4.320 0.002 0.000 0.216 146 A C 2.078 179.579 177.584 -0.138 0.000 1.186 146 A CA 1.543 53.579 52.037 -0.001 0.000 0.620 146 A CB -0.577 18.515 19.000 0.154 0.000 0.822 146 A HN 0.324 nan 8.150 nan 0.000 0.443 147 I N -0.550 119.778 120.570 -0.404 0.000 2.226 147 I HA -0.314 3.857 4.170 0.002 0.000 0.245 147 I C 2.804 178.811 176.117 -0.182 0.000 1.100 147 I CA 1.796 62.807 61.300 -0.482 0.000 1.374 147 I CB -0.333 37.312 38.000 -0.591 0.000 1.057 147 I HN 0.545 nan 8.210 nan 0.000 0.413 148 Q N 1.136 120.871 119.800 -0.108 0.000 2.096 148 Q HA -0.278 4.063 4.340 0.002 0.000 0.204 148 Q C 1.971 177.964 176.000 -0.012 0.000 0.982 148 Q CA 1.926 57.706 55.803 -0.038 0.000 0.850 148 Q CB -0.022 28.712 28.738 -0.007 0.000 0.901 148 Q HN 0.551 nan 8.270 nan 0.000 0.422 149 E N -0.664 119.533 120.200 -0.006 0.000 2.152 149 E HA -0.122 4.229 4.350 0.002 0.000 0.192 149 E C 2.027 178.657 176.600 0.050 0.000 0.983 149 E CA 1.110 57.525 56.400 0.024 0.000 0.818 149 E CB 0.249 29.966 29.700 0.029 0.000 0.758 149 E HN 0.208 nan 8.360 nan 0.000 0.467 150 V N 1.156 121.097 119.914 0.044 0.000 2.346 150 V HA -0.192 3.929 4.120 0.002 0.000 0.244 150 V C 2.288 178.434 176.094 0.086 0.000 1.037 150 V CA 1.720 64.067 62.300 0.079 0.000 1.029 150 V CB -0.576 31.305 31.823 0.097 0.000 0.663 150 V HN 0.292 nan 8.190 nan 0.000 0.454 151 A N -1.217 121.628 122.820 0.042 0.000 1.877 151 A HA -0.221 4.100 4.320 0.002 0.000 0.216 151 A C 1.849 179.510 177.584 0.128 0.000 1.186 151 A CA 2.181 54.253 52.037 0.058 0.000 0.620 151 A CB -0.228 18.772 19.000 0.001 0.000 0.822 151 A HN 0.451 nan 8.150 nan 0.000 0.443 152 K N -2.222 118.227 120.400 0.082 0.000 3.483 152 K HA -0.164 4.157 4.320 0.002 0.000 0.288 152 K C 0.562 177.180 176.600 0.031 0.000 0.894 152 K CA 2.108 58.432 56.287 0.061 0.000 1.245 152 K CB -2.579 29.963 32.500 0.070 0.000 1.368 152 K HN 0.855 nan 8.250 nan 0.000 0.477 153 T N -2.108 112.466 114.554 0.034 0.000 2.716 153 T HA 0.534 4.885 4.350 0.002 0.000 0.286 153 T C -0.158 174.532 174.700 -0.016 0.000 1.052 153 T CA -0.225 61.879 62.100 0.007 0.000 1.024 153 T CB 1.915 70.788 68.868 0.008 0.000 1.349 153 T HN 0.154 nan 8.240 nan 0.000 0.525 154 S N 0.098 115.772 115.700 -0.043 0.000 2.525 154 S HA 0.558 5.029 4.470 0.002 0.000 0.285 154 S C 0.066 174.591 174.600 -0.126 0.000 1.283 154 S CA -0.609 57.540 58.200 -0.086 0.000 1.072 154 S CB -0.304 62.833 63.200 -0.104 0.000 0.867 154 S HN 1.309 nan 8.310 nan 0.000 0.492 155 A N 2.598 125.332 122.820 -0.143 0.000 2.498 155 A HA 0.757 5.079 4.320 0.002 0.000 0.298 155 A C -0.674 176.817 177.584 -0.155 0.000 1.075 155 A CA -0.903 51.052 52.037 -0.136 0.000 0.714 155 A CB 0.652 19.623 19.000 -0.048 0.000 1.299 155 A HN 0.648 nan 8.150 nan 0.000 0.407 156 F N 0.560 120.515 119.950 0.009 0.000 2.459 156 F HA 0.448 4.976 4.527 0.002 0.000 0.346 156 F C 0.556 176.339 175.800 -0.028 0.000 1.128 156 F CA 0.342 58.359 58.000 0.029 0.000 1.268 156 F CB 0.597 39.731 39.000 0.225 0.000 1.161 156 F HN 0.338 nan 8.300 nan 0.000 0.583 157 L N 1.106 122.407 121.223 0.131 0.000 2.322 157 L HA 0.501 4.842 4.340 0.002 0.000 0.269 157 L C 0.854 177.774 176.870 0.082 0.000 1.012 157 L CA -1.003 53.805 54.840 -0.053 0.000 0.815 157 L CB 1.594 43.407 42.059 -0.410 0.000 1.295 157 L HN 0.712 nan 8.230 nan 0.000 0.438 158 G N 2.584 111.436 108.800 0.088 0.000 3.401 158 G HA2 0.454 4.415 3.960 0.002 0.000 0.251 158 G HA3 0.454 4.415 3.960 0.002 0.000 0.251 158 G C -0.221 174.774 174.900 0.158 0.000 0.960 158 G CA 0.110 45.325 45.100 0.191 0.000 1.900 158 G HN 0.335 nan 8.290 nan 0.000 0.645 159 I N 0.806 121.399 120.570 0.038 0.000 2.607 159 I HA 0.485 4.656 4.170 0.002 0.000 0.290 159 I C -0.312 175.825 176.117 0.033 0.000 1.129 159 I CA -0.679 60.633 61.300 0.021 0.000 1.042 159 I CB 2.787 40.722 38.000 -0.107 0.000 1.242 159 I HN 0.211 nan 8.210 nan 0.000 0.421 160 T N -0.107 114.508 114.554 0.102 0.000 2.853 160 T HA 0.379 4.730 4.350 0.002 0.000 0.311 160 T C -0.965 173.655 174.700 -0.132 0.000 1.307 160 T CA -0.751 61.368 62.100 0.032 0.000 1.019 160 T CB 2.095 70.859 68.868 -0.174 0.000 1.264 160 T HN 0.643 nan 8.240 nan 0.000 0.497 161 D N -0.287 119.829 120.400 -0.473 0.000 2.670 161 D HA 0.178 4.819 4.640 0.002 0.000 0.255 161 D C 0.685 176.780 176.300 -0.340 0.000 1.286 161 D CA -0.446 53.160 54.000 -0.657 0.000 0.830 161 D CB 0.218 40.213 40.800 -1.342 0.000 1.065 161 D HN 0.750 nan 8.370 nan 0.000 0.486 162 E N -0.013 120.065 120.200 -0.205 0.000 2.106 162 E HA -0.093 4.258 4.350 0.002 0.000 0.192 162 E C 1.843 178.385 176.600 -0.096 0.000 0.984 162 E CA 0.825 57.151 56.400 -0.123 0.000 0.806 162 E CB 0.389 30.048 29.700 -0.069 0.000 0.750 162 E HN 0.147 nan 8.360 nan 0.000 0.458 163 V N 0.526 120.386 119.914 -0.090 0.000 2.358 163 V HA -0.109 4.012 4.120 0.002 0.000 0.246 163 V C 0.918 176.968 176.094 -0.074 0.000 1.047 163 V CA 1.349 63.611 62.300 -0.064 0.000 1.035 163 V CB 0.024 31.821 31.823 -0.043 0.000 0.658 163 V HN 0.143 nan 8.190 nan 0.000 0.452 164 T N 0.091 114.582 114.554 -0.106 0.000 3.050 164 T HA 0.287 4.638 4.350 0.002 0.000 0.310 164 T C -0.728 173.879 174.700 -0.154 0.000 0.978 164 T CA -0.468 61.571 62.100 -0.103 0.000 1.013 164 T CB 1.779 70.601 68.868 -0.076 0.000 1.000 164 T HN 0.269 nan 8.240 nan 0.000 0.447 165 E N 1.809 121.924 120.200 -0.142 0.000 2.652 165 E HA 0.310 4.661 4.350 0.002 0.000 0.255 165 E C 1.416 177.912 176.600 -0.174 0.000 0.952 165 E CA 1.910 58.207 56.400 -0.172 0.000 0.947 165 E CB -0.367 29.264 29.700 -0.115 0.000 0.912 165 E HN 0.942 nan 8.360 nan 0.000 0.489 166 G N 3.641 112.289 108.800 -0.253 0.000 2.279 166 G HA2 -0.310 3.652 3.960 0.002 0.000 0.223 166 G HA3 -0.310 3.652 3.960 0.002 0.000 0.223 166 G C 0.136 174.952 174.900 -0.140 0.000 1.015 166 G CA 0.259 45.263 45.100 -0.160 0.000 0.621 166 G HN 0.645 nan 8.290 nan 0.000 0.506 167 Q N 1.166 120.850 119.800 -0.193 0.000 2.430 167 Q HA 0.677 5.018 4.340 0.002 0.000 0.245 167 Q C -0.507 175.395 176.000 -0.164 0.000 1.021 167 Q CA -0.826 54.922 55.803 -0.092 0.000 0.867 167 Q CB -0.294 28.410 28.738 -0.057 0.000 1.210 167 Q HN 0.230 nan 8.270 nan 0.000 0.487 168 F N 3.815 123.772 119.950 0.011 0.000 2.443 168 F HA 0.340 4.868 4.527 0.002 0.000 0.353 168 F C 0.485 176.229 175.800 -0.093 0.000 1.101 168 F CA 0.209 58.208 58.000 -0.001 0.000 1.226 168 F CB 0.635 39.703 39.000 0.115 0.000 1.140 168 F HN 0.343 nan 8.300 nan 0.000 0.557 169 M N 2.932 122.541 119.600 0.014 0.000 2.619 169 M HA 0.336 4.817 4.480 0.002 0.000 0.297 169 M C -1.083 175.160 176.300 -0.096 0.000 1.229 169 M CA -1.026 54.226 55.300 -0.080 0.000 0.860 169 M CB 1.804 34.401 32.600 -0.005 0.000 1.741 169 M HN 0.351 nan 8.290 nan 0.000 0.462 170 Y N 0.037 120.399 120.300 0.105 0.000 2.304 170 Y HA 0.191 4.743 4.550 0.003 0.000 0.327 170 Y C 1.695 177.639 175.900 0.074 0.000 1.209 170 Y CA -0.373 57.777 58.100 0.084 0.000 1.299 170 Y CB 0.326 38.829 38.460 0.073 0.000 1.249 170 Y HN 0.525 nan 8.280 nan 0.000 0.519 171 V N -1.132 118.926 119.914 0.238 0.000 2.568 171 V HA -0.227 3.895 4.120 0.002 0.000 0.253 171 V C 1.242 177.411 176.094 0.124 0.000 1.072 171 V CA 2.215 64.618 62.300 0.171 0.000 1.084 171 V CB -1.464 30.470 31.823 0.186 0.000 0.676 171 V HN 0.942 nan 8.190 nan 0.000 0.469 172 T N -2.273 112.361 114.554 0.133 0.000 3.107 172 T HA 0.551 4.902 4.350 0.002 0.000 0.249 172 T C 0.944 175.702 174.700 0.096 0.000 1.096 172 T CA 0.443 62.591 62.100 0.080 0.000 1.012 172 T CB -0.184 68.705 68.868 0.034 0.000 0.977 172 T HN 1.813 nan 8.240 nan 0.000 0.527 173 G N -0.607 108.284 108.800 0.152 0.000 2.742 173 G HA2 0.473 4.435 3.960 0.002 0.000 0.686 173 G HA3 0.473 4.435 3.960 0.002 0.000 0.686 173 G C -0.061 174.976 174.900 0.229 0.000 1.220 173 G CA -0.560 44.627 45.100 0.145 0.000 0.783 173 G HN 1.728 nan 8.290 nan 0.000 0.646 174 G N 0.281 109.197 108.800 0.193 0.000 2.675 174 G HA2 0.317 4.278 3.960 0.002 0.000 0.686 174 G HA3 0.317 4.278 3.960 0.002 0.000 0.686 174 G C -0.202 174.819 174.900 0.202 0.000 1.215 174 G CA 0.026 45.266 45.100 0.233 0.000 0.777 174 G HN 1.120 nan 8.290 nan 0.000 0.638 175 R N -0.124 120.458 120.500 0.137 0.000 2.490 175 R HA 0.447 4.789 4.340 0.002 0.000 0.280 175 R C 0.791 177.080 176.300 -0.017 0.000 1.077 175 R CA -0.778 55.347 56.100 0.041 0.000 1.065 175 R CB 0.972 31.312 30.300 0.067 0.000 1.003 175 R HN 0.663 nan 8.270 nan 0.000 0.470 176 L N 2.749 123.855 121.223 -0.196 0.000 2.540 176 L HA -0.042 4.299 4.340 0.002 0.000 0.276 176 L C 0.914 177.838 176.870 0.091 0.000 1.212 176 L CA 1.103 55.799 54.840 -0.241 0.000 0.893 176 L CB 0.819 42.833 42.059 -0.075 0.000 1.138 176 L HN 0.890 nan 8.230 nan 0.000 0.491 177 T N 2.235 116.939 114.554 0.249 0.000 3.556 177 T HA 0.133 4.484 4.350 0.002 0.000 0.204 177 T C 0.392 175.211 174.700 0.199 0.000 0.896 177 T CA 0.094 62.331 62.100 0.228 0.000 1.380 177 T CB -0.777 68.245 68.868 0.257 0.000 1.584 177 T HN 0.398 nan 8.240 nan 0.000 0.411 178 Y N 3.872 124.261 120.300 0.149 0.000 2.610 178 Y HA 0.419 4.971 4.550 0.004 0.000 0.332 178 Y C 0.040 175.917 175.900 -0.038 0.000 1.201 178 Y CA -0.141 57.988 58.100 0.047 0.000 1.465 178 Y CB 0.312 38.813 38.460 0.069 0.000 1.283 178 Y HN 0.720 nan 8.280 nan 0.000 0.563 179 S N 3.467 118.443 115.700 -1.206 0.000 2.607 179 S HA 0.432 4.903 4.470 0.002 0.000 0.273 179 S C -1.093 172.289 174.600 -2.030 0.000 1.148 179 S CA -1.043 56.168 58.200 -1.648 0.000 0.833 179 S CB 1.828 64.506 63.200 -0.870 0.000 1.130 179 S HN 0.697 nan 8.310 nan 0.000 0.470 180 N N -0.094 117.057 118.700 -2.581 0.000 2.622 180 N HA 0.296 5.038 4.740 0.002 0.000 0.293 180 N C -1.769 173.052 175.510 -1.148 0.000 1.788 180 N CA -0.501 51.583 53.050 -1.610 0.000 0.860 180 N CB 0.110 37.741 38.487 -1.425 0.000 1.388 180 N HN 0.723 nan 8.380 nan 0.000 0.496 181 W N 1.926 122.816 121.300 -0.682 0.000 2.193 181 W HA 0.199 4.861 4.660 0.003 0.000 0.338 181 W C 1.025 177.422 176.519 -0.203 0.000 1.310 181 W CA -0.439 56.727 57.345 -0.298 0.000 1.243 181 W CB 0.702 30.033 29.460 -0.216 0.000 1.165 181 W HN -0.138 nan 8.180 nan 0.000 0.566 182 K N 1.889 122.398 120.400 0.182 0.000 2.149 182 K HA 0.090 4.411 4.320 0.002 0.000 0.245 182 K C 0.171 176.807 176.600 0.060 0.000 1.024 182 K CA -0.901 55.434 56.287 0.080 0.000 0.899 182 K CB 0.239 32.789 32.500 0.083 0.000 1.038 182 K HN 0.137 nan 8.250 nan 0.000 0.496 183 K N 1.869 122.281 120.400 0.020 0.000 2.489 183 K HA -0.142 4.179 4.320 0.002 0.000 0.278 183 K C -0.495 176.101 176.600 -0.007 0.000 1.000 183 K CA 0.942 57.230 56.287 0.001 0.000 1.012 183 K CB -0.052 32.444 32.500 -0.006 0.000 0.903 183 K HN 0.627 nan 8.250 nan 0.000 0.485 184 D N 1.545 121.929 120.400 -0.027 0.000 3.076 184 D HA -0.168 4.473 4.640 0.002 0.000 0.218 184 D C -0.677 175.581 176.300 -0.070 0.000 1.156 184 D CA 1.062 55.036 54.000 -0.043 0.000 0.921 184 D CB -0.315 40.469 40.800 -0.027 0.000 1.113 184 D HN 0.597 nan 8.370 nan 0.000 0.418 185 E N 0.162 120.308 120.200 -0.090 0.000 2.277 185 E HA 0.452 4.804 4.350 0.002 0.000 0.266 185 E C -2.219 174.074 176.600 -0.511 0.000 0.901 185 E CA -1.568 54.725 56.400 -0.178 0.000 0.782 185 E CB 2.085 31.789 29.700 0.007 0.000 1.228 185 E HN 0.002 nan 8.360 nan 0.000 0.424 186 P HA 0.179 nan 4.420 nan 0.000 0.277 186 P C -0.023 177.116 177.300 -0.268 0.000 1.240 186 P CA -0.219 62.489 63.100 -0.654 0.000 0.798 186 P CB 0.844 31.952 31.700 -0.986 0.000 0.979 187 N N -0.017 118.620 118.700 -0.106 0.000 2.143 187 N HA -0.014 4.727 4.740 0.002 0.000 0.222 187 N C 0.017 175.543 175.510 0.026 0.000 1.264 187 N CA -0.120 52.914 53.050 -0.026 0.000 0.897 187 N CB -0.833 37.666 38.487 0.021 0.000 1.092 187 N HN 0.285 nan 8.380 nan 0.000 0.516 188 D N 0.782 121.208 120.400 0.043 0.000 2.704 188 D HA -0.283 4.358 4.640 0.002 0.000 0.232 188 D C -0.542 175.788 176.300 0.050 0.000 1.183 188 D CA 0.734 54.762 54.000 0.047 0.000 0.647 188 D CB -1.718 39.083 40.800 0.002 0.000 1.013 188 D HN 0.584 nan 8.370 nan 0.000 0.415 189 H N -0.186 118.885 119.070 0.001 0.000 3.064 189 H HA 0.371 4.928 4.556 0.002 0.000 0.329 189 H C 1.688 177.018 175.328 0.003 0.000 1.020 189 H CA 2.043 58.091 56.048 0.000 0.000 1.402 189 H CB 0.187 29.953 29.762 0.005 0.000 1.379 189 H HN 0.513 nan 8.280 nan 0.000 0.594 190 G N 2.846 111.297 108.800 -0.581 0.000 2.611 190 G HA2 -0.418 3.544 3.960 0.002 0.000 0.301 190 G HA3 -0.418 3.544 3.960 0.002 0.000 0.301 190 G C 1.441 176.258 174.900 -0.137 0.000 1.233 190 G CA 1.316 46.211 45.100 -0.341 0.000 0.993 190 G HN 1.157 nan 8.290 nan 0.000 0.553 191 S N 0.518 116.178 115.700 -0.067 0.000 2.500 191 S HA 0.390 4.861 4.470 0.002 0.000 0.239 191 S C 1.537 176.123 174.600 -0.023 0.000 0.989 191 S CA 1.319 59.497 58.200 -0.036 0.000 0.951 191 S CB -0.340 62.852 63.200 -0.014 0.000 0.759 191 S HN 2.730 nan 8.310 nan 0.000 0.523 192 G N -0.215 108.578 108.800 -0.011 0.000 2.348 192 G HA2 0.281 4.242 3.960 0.002 0.000 0.606 192 G HA3 0.281 4.242 3.960 0.002 0.000 0.606 192 G C -1.774 173.150 174.900 0.039 0.000 1.466 192 G CA -1.069 44.033 45.100 0.004 0.000 0.950 192 G HN 0.218 nan 8.290 nan 0.000 0.657 193 E N 0.458 120.688 120.200 0.050 0.000 2.302 193 E HA 0.379 4.730 4.350 0.002 0.000 0.263 193 E C -0.919 175.731 176.600 0.083 0.000 0.897 193 E CA -0.751 55.701 56.400 0.086 0.000 0.809 193 E CB 1.873 31.647 29.700 0.123 0.000 1.270 193 E HN 0.353 nan 8.360 nan 0.000 0.410 194 D N 0.962 121.389 120.400 0.045 0.000 2.398 194 D HA 0.113 4.754 4.640 0.002 0.000 0.210 194 D C 0.088 176.399 176.300 0.017 0.000 1.094 194 D CA 0.176 54.170 54.000 -0.010 0.000 0.839 194 D CB 0.427 41.173 40.800 -0.089 0.000 0.963 194 D HN 0.234 nan 8.370 nan 0.000 0.506 195 c N 0.144 118.766 118.600 0.036 0.000 2.423 195 c HA 0.712 5.283 4.570 0.002 0.000 0.378 195 c C 0.164 174.349 174.090 0.158 0.000 1.244 195 c CA -0.629 55.656 56.329 -0.073 0.000 1.978 195 c CB 2.115 44.469 42.510 -0.260 0.000 2.252 195 c HN -0.091 nan 8.230 nan 0.000 0.526 196 V N 0.907 120.875 119.914 0.090 0.000 2.656 196 V HA 0.652 4.773 4.120 0.002 0.000 0.307 196 V C -0.110 175.984 176.094 0.001 0.000 1.051 196 V CA -0.215 62.116 62.300 0.050 0.000 0.893 196 V CB 1.888 33.608 31.823 -0.172 0.000 0.999 196 V HN 0.947 nan 8.190 nan 0.000 0.426 197 T N 4.646 119.163 114.554 -0.062 0.000 2.863 197 T HA 0.627 4.979 4.350 0.002 0.000 0.285 197 T C -0.885 173.714 174.700 -0.167 0.000 1.009 197 T CA -0.403 61.602 62.100 -0.159 0.000 0.989 197 T CB 1.226 69.962 68.868 -0.219 0.000 1.004 197 T HN 0.629 nan 8.240 nan 0.000 0.455 198 I N 6.667 127.120 120.570 -0.195 0.000 2.331 198 I HA 0.565 4.736 4.170 0.002 0.000 0.292 198 I C 0.311 176.409 176.117 -0.032 0.000 0.998 198 I CA -0.663 60.581 61.300 -0.094 0.000 1.267 198 I CB 0.709 38.636 38.000 -0.122 0.000 1.386 198 I HN 0.565 nan 8.210 nan 0.000 0.476 199 V N 3.067 122.999 119.914 0.030 0.000 3.369 199 V HA 0.360 4.481 4.120 0.002 0.000 0.309 199 V C 0.773 176.875 176.094 0.014 0.000 1.069 199 V CA -0.047 62.258 62.300 0.009 0.000 1.042 199 V CB 1.023 32.859 31.823 0.021 0.000 1.192 199 V HN 0.810 nan 8.190 nan 0.000 0.447 200 D N 1.358 121.761 120.400 0.004 0.000 2.158 200 D HA -0.186 4.455 4.640 0.002 0.000 0.197 200 D C 1.542 177.849 176.300 0.012 0.000 0.995 200 D CA 2.194 56.197 54.000 0.005 0.000 0.846 200 D CB -0.328 40.472 40.800 0.000 0.000 0.941 200 D HN 0.932 nan 8.370 nan 0.000 0.456 201 N N -0.705 118.004 118.700 0.016 0.000 2.398 201 N HA 0.073 4.814 4.740 0.002 0.000 0.188 201 N C 1.328 176.853 175.510 0.024 0.000 1.122 201 N CA 0.834 53.893 53.050 0.015 0.000 0.866 201 N CB 0.328 38.821 38.487 0.010 0.000 0.970 201 N HN 0.203 nan 8.380 nan 0.000 0.462 202 G N -0.579 108.247 108.800 0.043 0.000 2.217 202 G HA2 -0.266 3.695 3.960 0.002 0.000 0.246 202 G HA3 -0.266 3.695 3.960 0.002 0.000 0.246 202 G C -0.130 174.841 174.900 0.117 0.000 0.990 202 G CA 0.349 45.493 45.100 0.074 0.000 0.627 202 G HN 0.339 nan 8.290 nan 0.000 0.522 203 L N -0.414 120.854 121.223 0.075 0.000 2.475 203 L HA 0.621 4.963 4.340 0.002 0.000 0.253 203 L C 0.683 177.705 176.870 0.254 0.000 1.198 203 L CA -0.914 53.951 54.840 0.041 0.000 0.814 203 L CB 0.301 42.363 42.059 0.004 0.000 1.134 203 L HN 0.127 nan 8.230 nan 0.000 0.478 204 W N 0.435 121.669 121.300 -0.110 0.000 2.639 204 W HA 0.481 5.142 4.660 0.001 0.000 0.347 204 W C -0.265 176.340 176.519 0.143 0.000 1.067 204 W CA -1.003 56.271 57.345 -0.118 0.000 1.218 204 W CB 0.730 29.874 29.460 -0.527 0.000 1.393 204 W HN 0.314 nan 8.180 nan 0.000 0.557 205 N N 1.375 120.314 118.700 0.398 0.000 2.287 205 N HA 0.185 4.927 4.740 0.002 0.000 0.289 205 N C -1.584 174.124 175.510 0.330 0.000 1.066 205 N CA -0.494 52.763 53.050 0.345 0.000 0.841 205 N CB 1.431 40.013 38.487 0.158 0.000 1.599 205 N HN 0.340 nan 8.380 nan 0.000 0.476 206 D N 2.663 123.238 120.400 0.292 0.000 2.304 206 D HA 0.430 5.071 4.640 0.002 0.000 0.250 206 D C 0.427 176.830 176.300 0.173 0.000 1.107 206 D CA -0.193 53.959 54.000 0.254 0.000 0.885 206 D CB 0.963 41.904 40.800 0.236 0.000 1.192 206 D HN 0.619 nan 8.370 nan 0.000 0.436 207 I N -2.673 118.004 120.570 0.178 0.000 3.354 207 I HA 0.464 4.635 4.170 0.002 0.000 0.316 207 I C -0.338 175.881 176.117 0.170 0.000 1.182 207 I CA -1.337 60.053 61.300 0.148 0.000 0.942 207 I CB 1.918 39.987 38.000 0.114 0.000 1.299 207 I HN 0.275 nan 8.210 nan 0.000 0.473 208 S N 0.492 116.285 115.700 0.154 0.000 2.533 208 S HA 0.142 4.613 4.470 0.002 0.000 0.282 208 S C 0.884 175.611 174.600 0.212 0.000 1.304 208 S CA -0.555 57.730 58.200 0.142 0.000 1.063 208 S CB 0.461 63.732 63.200 0.118 0.000 0.881 208 S HN 0.696 nan 8.310 nan 0.000 0.493 209 c N 4.205 122.874 118.600 0.115 0.000 2.437 209 c HA 0.019 4.590 4.570 0.002 0.000 0.283 209 c C 2.419 176.583 174.090 0.124 0.000 1.424 209 c CA 0.107 56.461 56.329 0.041 0.000 1.782 209 c CB -1.430 41.057 42.510 -0.037 0.000 1.833 209 c HN 0.850 nan 8.230 nan 0.000 0.532 210 Q N 0.816 120.703 119.800 0.144 0.000 2.389 210 Q HA 0.093 4.434 4.340 0.002 0.000 0.204 210 Q C 0.881 176.991 176.000 0.184 0.000 0.944 210 Q CA 0.706 56.588 55.803 0.133 0.000 0.908 210 Q CB -0.032 28.760 28.738 0.090 0.000 1.002 210 Q HN 0.623 nan 8.270 nan 0.000 0.493 211 K N 0.867 121.421 120.400 0.256 0.000 2.219 211 K HA 0.158 4.479 4.320 0.002 0.000 0.258 211 K C -0.357 176.430 176.600 0.312 0.000 1.008 211 K CA -0.006 56.416 56.287 0.226 0.000 0.928 211 K CB 0.560 33.158 32.500 0.163 0.000 0.983 211 K HN -0.083 nan 8.250 nan 0.000 0.484 212 K N 2.909 123.411 120.400 0.170 0.000 2.253 212 K HA 0.230 4.551 4.320 0.002 0.000 0.277 212 K C -0.324 176.292 176.600 0.026 0.000 1.053 212 K CA -0.553 55.831 56.287 0.163 0.000 0.892 212 K CB 0.946 33.508 32.500 0.103 0.000 1.102 212 K HN 0.251 nan 8.250 nan 0.000 0.469 213 K N 1.299 121.694 120.400 -0.009 0.000 2.444 213 K HA 0.324 4.645 4.320 0.002 0.000 0.252 213 K C -0.387 176.200 176.600 -0.021 0.000 0.993 213 K CA -0.824 55.325 56.287 -0.230 0.000 0.847 213 K CB 1.786 33.761 32.500 -0.876 0.000 1.340 213 K HN 0.411 nan 8.250 nan 0.000 0.446 214 T N 1.445 115.980 114.554 -0.033 0.000 2.928 214 T HA 0.158 4.509 4.350 0.002 0.000 0.305 214 T C 0.115 174.862 174.700 0.079 0.000 1.035 214 T CA -0.056 62.068 62.100 0.039 0.000 1.145 214 T CB 0.310 69.201 68.868 0.039 0.000 0.963 214 T HN 0.520 nan 8.240 nan 0.000 0.545 215 A N 3.836 126.707 122.820 0.084 0.000 2.310 215 A HA 0.539 4.861 4.320 0.002 0.000 0.300 215 A C -0.166 177.442 177.584 0.041 0.000 1.269 215 A CA -0.556 51.531 52.037 0.083 0.000 0.909 215 A CB 0.048 19.086 19.000 0.064 0.000 1.144 215 A HN 0.686 nan 8.150 nan 0.000 0.540 216 V N 3.061 123.001 119.914 0.045 0.000 2.444 216 V HA 0.301 4.422 4.120 0.002 0.000 0.294 216 V C -0.175 175.931 176.094 0.021 0.000 1.022 216 V CA -0.637 61.682 62.300 0.032 0.000 0.850 216 V CB 1.074 32.904 31.823 0.011 0.000 0.992 216 V HN 0.983 nan 8.190 nan 0.000 0.426 217 c N 4.105 122.709 118.600 0.006 0.000 2.397 217 c HA 0.755 5.326 4.570 0.002 0.000 0.343 217 c C 0.225 174.151 174.090 -0.275 0.000 1.188 217 c CA -0.775 55.443 56.329 -0.185 0.000 1.992 217 c CB 1.069 43.396 42.510 -0.304 0.000 2.358 217 c HN 1.014 nan 8.230 nan 0.000 0.518 218 E N 0.777 120.676 120.200 -0.502 0.000 2.227 218 E HA 0.758 5.109 4.350 0.002 0.000 0.268 218 E C -1.737 174.221 176.600 -1.069 0.000 0.907 218 E CA -0.391 55.686 56.400 -0.539 0.000 0.786 218 E CB 1.222 30.838 29.700 -0.139 0.000 1.191 218 E HN 0.486 nan 8.360 nan 0.000 0.411 219 F N 0.857 120.422 119.950 -0.642 0.000 2.546 219 F HA 0.415 4.943 4.527 0.001 0.000 0.320 219 F C -2.190 173.379 175.800 -0.385 0.000 1.076 219 F CA -2.669 54.987 58.000 -0.572 0.000 0.928 219 F CB 1.678 40.114 39.000 -0.940 0.000 1.189 219 F HN 0.333 nan 8.300 nan 0.000 0.465 220 P HA 0.012 nan 4.420 nan 0.000 0.266 220 P C -0.582 176.761 177.300 0.072 0.000 1.180 220 P CA 0.149 63.255 63.100 0.010 0.000 0.765 220 P CB 0.396 32.124 31.700 0.046 0.000 0.806 221 A N 0.000 122.842 122.820 0.037 0.000 2.254 221 A HA 0.000 4.321 4.320 0.002 0.000 0.244 221 A CA 0.000 52.070 52.037 0.055 0.000 0.836 221 A CB 0.000 19.012 19.000 0.021 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486