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 3ihw_1_A DATA FIRST_RESID 87 DATA SEQUENCE FQGPELKVGI VGNLSSGKSA LVHRYLTGTY VQEESPEGGR FKKEIVVDGQ DATA SEQUENCE SYLLLIRDEG GPPELQFAAW VDAVVFVFSL EDEISFQTVY NYFLRLCSFR DATA SEQUENCE NASEVPMVLV GTQDAISAAN PRVIDDSRAR KLSTDLKRCT YYETCATYGL DATA SEQUENCE NVERVFQDVA QKVVALR 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 87 F HA 0.000 nan 4.527 nan 0.000 0.279 87 F C 0.000 175.786 175.800 -0.024 0.000 0.967 87 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 87 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 88 Q N 1.102 120.890 119.800 -0.020 0.000 2.247 88 Q HA 0.652 5.062 4.340 0.117 0.000 0.211 88 Q C 1.899 177.875 176.000 -0.039 0.000 0.861 88 Q CA 0.611 56.403 55.803 -0.018 0.000 0.949 88 Q CB 0.500 29.241 28.738 0.005 0.000 1.115 88 Q HN 3.027 nan 8.270 nan 0.000 0.507 89 G N 0.199 108.959 108.800 -0.067 0.000 2.712 89 G HA2 -0.006 4.024 3.960 0.117 0.000 0.683 89 G HA3 -0.006 4.024 3.960 0.117 0.000 0.683 89 G C -2.791 172.073 174.900 -0.059 0.000 1.320 89 G CA -0.518 44.503 45.100 -0.133 0.000 0.847 89 G HN 0.365 nan 8.290 nan 0.000 0.553 90 P HA 0.268 nan 4.420 nan 0.000 0.267 90 P C 0.113 177.504 177.300 0.153 0.000 1.200 90 P CA 0.328 63.469 63.100 0.068 0.000 0.772 90 P CB 0.420 32.204 31.700 0.140 0.000 0.855 91 E N 1.607 121.863 120.200 0.093 0.000 2.313 91 E HA 0.290 4.711 4.350 0.117 0.000 0.276 91 E C -0.491 176.133 176.600 0.040 0.000 1.031 91 E CA -0.303 56.144 56.400 0.078 0.000 0.857 91 E CB 0.389 30.121 29.700 0.053 0.000 1.040 91 E HN 0.327 nan 8.360 nan 0.000 0.408 92 L N 3.041 124.281 121.223 0.028 0.000 2.346 92 L HA 0.457 4.867 4.340 0.117 0.000 0.276 92 L C -0.275 176.526 176.870 -0.114 0.000 1.006 92 L CA -0.858 53.944 54.840 -0.063 0.000 0.817 92 L CB 1.500 43.526 42.059 -0.055 0.000 1.272 92 L HN 0.274 nan 8.230 nan 0.000 0.421 93 K N 2.886 123.093 120.400 -0.322 0.000 2.316 93 K HA 0.551 4.941 4.320 0.117 0.000 0.267 93 K C -1.190 175.172 176.600 -0.397 0.000 1.025 93 K CA -0.473 55.417 56.287 -0.661 0.000 0.896 93 K CB 2.032 33.553 32.500 -1.631 0.000 1.124 93 K HN 0.258 nan 8.250 nan 0.000 0.451 94 V N 2.415 122.348 119.914 0.032 0.000 2.378 94 V HA 0.415 4.605 4.120 0.117 0.000 0.288 94 V C 0.364 176.685 176.094 0.377 0.000 1.016 94 V CA -0.910 61.484 62.300 0.155 0.000 0.840 94 V CB 1.655 33.582 31.823 0.174 0.000 0.994 94 V HN 0.891 nan 8.190 nan 0.000 0.431 95 G N 5.182 114.176 108.800 0.323 0.000 2.389 95 G HA2 0.693 4.723 3.960 0.117 0.000 0.317 95 G HA3 0.693 4.723 3.960 0.117 0.000 0.317 95 G C -0.803 174.289 174.900 0.320 0.000 1.137 95 G CA -0.483 44.902 45.100 0.475 0.000 0.870 95 G HN 0.459 nan 8.290 nan 0.000 0.496 96 I N 1.585 122.339 120.570 0.307 0.000 2.389 96 I HA 0.384 4.624 4.170 0.117 0.000 0.288 96 I C -0.513 175.653 176.117 0.082 0.000 0.999 96 I CA -0.970 60.423 61.300 0.154 0.000 1.129 96 I CB 1.214 39.331 38.000 0.195 0.000 1.288 96 I HN 0.047 nan 8.210 nan 0.000 0.444 97 V N 4.881 124.803 119.914 0.014 0.000 2.577 97 V HA 0.984 5.174 4.120 0.117 0.000 0.303 97 V C 0.274 176.519 176.094 0.252 0.000 1.042 97 V CA -0.232 62.103 62.300 0.057 0.000 0.872 97 V CB 1.797 33.567 31.823 -0.089 0.000 0.998 97 V HN 1.077 nan 8.190 nan 0.000 0.423 98 G N 3.662 112.672 108.800 0.351 0.000 2.313 98 G HA2 0.273 4.303 3.960 0.117 0.000 0.296 98 G HA3 0.273 4.303 3.960 0.117 0.000 0.296 98 G C -1.424 173.625 174.900 0.250 0.000 1.356 98 G CA -0.521 44.753 45.100 0.290 0.000 0.833 98 G HN 0.802 nan 8.290 nan 0.000 0.552 99 N N -0.657 118.101 118.700 0.097 0.000 2.448 99 N HA 0.321 5.131 4.740 0.117 0.000 0.274 99 N C 1.317 176.893 175.510 0.110 0.000 1.239 99 N CA -0.818 52.287 53.050 0.091 0.000 0.982 99 N CB 0.974 39.449 38.487 -0.019 0.000 1.199 99 N HN 0.403 nan 8.380 nan 0.000 0.576 100 L N -0.242 121.038 121.223 0.096 0.000 2.362 100 L HA -0.040 4.370 4.340 0.117 0.000 0.219 100 L C 1.279 178.195 176.870 0.077 0.000 1.134 100 L CA 0.781 55.670 54.840 0.082 0.000 0.807 100 L CB -0.325 41.774 42.059 0.066 0.000 0.927 100 L HN 0.522 nan 8.230 nan 0.000 0.447 101 S N -1.075 114.674 115.700 0.083 0.000 2.605 101 S HA -0.013 4.527 4.470 0.117 0.000 0.217 101 S C 1.884 176.548 174.600 0.105 0.000 0.958 101 S CA 0.547 58.799 58.200 0.087 0.000 0.919 101 S CB 0.220 63.472 63.200 0.086 0.000 0.780 101 S HN 0.533 nan 8.310 nan 0.000 0.507 102 S N 1.105 116.873 115.700 0.113 0.000 2.425 102 S HA 0.266 4.806 4.470 0.117 0.000 0.225 102 S C 1.690 176.348 174.600 0.097 0.000 1.024 102 S CA 0.758 59.035 58.200 0.129 0.000 0.951 102 S CB -0.371 62.920 63.200 0.151 0.000 0.796 102 S HN 0.747 nan 8.310 nan 0.000 0.498 103 G N 2.210 111.067 108.800 0.095 0.000 2.141 103 G HA2 -0.294 3.736 3.960 0.117 0.000 0.231 103 G HA3 -0.294 3.736 3.960 0.117 0.000 0.231 103 G C 0.708 175.668 174.900 0.099 0.000 0.984 103 G CA 0.410 45.567 45.100 0.096 0.000 0.660 103 G HN 0.738 nan 8.290 nan 0.000 0.525 104 K N 0.090 120.553 120.400 0.104 0.000 2.148 104 K HA 0.111 4.502 4.320 0.117 0.000 0.204 104 K C 2.258 178.934 176.600 0.127 0.000 1.050 104 K CA 1.652 58.011 56.287 0.119 0.000 0.942 104 K CB -0.326 32.251 32.500 0.129 0.000 0.724 104 K HN 0.210 nan 8.250 nan 0.000 0.446 105 S N 1.582 117.345 115.700 0.104 0.000 2.356 105 S HA -0.109 4.431 4.470 0.117 0.000 0.223 105 S C 2.296 176.938 174.600 0.070 0.000 1.032 105 S CA 1.221 59.474 58.200 0.089 0.000 1.005 105 S CB -0.383 62.849 63.200 0.053 0.000 0.867 105 S HN 0.554 nan 8.310 nan 0.000 0.449 106 A N 1.224 124.082 122.820 0.063 0.000 1.933 106 A HA -0.059 4.331 4.320 0.117 0.000 0.218 106 A C 2.129 179.807 177.584 0.158 0.000 1.175 106 A CA 1.374 53.459 52.037 0.079 0.000 0.628 106 A CB -0.694 18.382 19.000 0.126 0.000 0.814 106 A HN 0.411 nan 8.150 nan 0.000 0.444 107 L N -0.156 121.161 121.223 0.157 0.000 1.994 107 L HA -0.117 4.293 4.340 0.117 0.000 0.208 107 L C 2.429 179.428 176.870 0.215 0.000 1.071 107 L CA 2.034 56.984 54.840 0.183 0.000 0.745 107 L CB -0.497 41.660 42.059 0.163 0.000 0.892 107 L HN 0.156 nan 8.230 nan 0.000 0.431 108 V N -0.438 119.582 119.914 0.176 0.000 2.343 108 V HA -0.330 3.860 4.120 0.117 0.000 0.247 108 V C 2.599 178.634 176.094 -0.098 0.000 1.051 108 V CA 2.069 64.393 62.300 0.041 0.000 1.036 108 V CB -1.031 30.793 31.823 0.003 0.000 0.654 108 V HN 0.641 nan 8.190 nan 0.000 0.451 109 H N 0.354 119.331 119.070 -0.154 0.000 2.321 109 H HA -0.203 4.423 4.556 0.116 0.000 0.300 109 H C 2.578 177.842 175.328 -0.107 0.000 1.087 109 H CA 2.297 58.230 56.048 -0.191 0.000 1.319 109 H CB 0.196 29.864 29.762 -0.157 0.000 1.379 109 H HN 0.217 nan 8.280 nan 0.000 0.501 110 R N 0.254 120.758 120.500 0.007 0.000 2.096 110 R HA -0.222 4.189 4.340 0.117 0.000 0.240 110 R C 2.311 178.572 176.300 -0.066 0.000 1.139 110 R CA 2.019 58.120 56.100 0.003 0.000 0.952 110 R CB -1.353 29.017 30.300 0.118 0.000 0.854 110 R HN 0.389 nan 8.270 nan 0.000 0.436 111 Y N 0.338 120.527 120.300 -0.185 0.000 2.145 111 Y HA -0.136 4.486 4.550 0.119 0.000 0.286 111 Y C 1.738 177.441 175.900 -0.328 0.000 1.145 111 Y CA 1.942 59.872 58.100 -0.284 0.000 1.148 111 Y CB -0.295 37.803 38.460 -0.603 0.000 0.981 111 Y HN 0.093 nan 8.280 nan 0.000 0.507 112 L N -0.801 120.125 121.223 -0.494 0.000 2.109 112 L HA -0.112 4.298 4.340 0.117 0.000 0.207 112 L C 2.301 178.905 176.870 -0.445 0.000 1.086 112 L CA 1.852 56.367 54.840 -0.541 0.000 0.760 112 L CB -0.572 41.211 42.059 -0.459 0.000 0.910 112 L HN 0.410 nan 8.230 nan 0.000 0.437 113 T N -5.535 108.750 114.554 -0.448 0.000 2.959 113 T HA 0.269 4.689 4.350 0.117 0.000 0.254 113 T C 1.454 176.017 174.700 -0.228 0.000 1.003 113 T CA 0.485 62.369 62.100 -0.360 0.000 0.950 113 T CB 0.913 69.473 68.868 -0.513 0.000 1.090 113 T HN 0.340 nan 8.240 nan 0.000 0.503 114 G N 1.802 110.484 108.800 -0.197 0.000 2.162 114 G HA2 -0.230 3.800 3.960 0.117 0.000 0.260 114 G HA3 -0.230 3.800 3.960 0.117 0.000 0.260 114 G C 0.254 175.135 174.900 -0.031 0.000 0.976 114 G CA 0.769 45.813 45.100 -0.094 0.000 0.655 114 G HN 1.341 nan 8.290 nan 0.000 0.533 115 T N -2.707 111.826 114.554 -0.035 0.000 2.912 115 T HA 0.599 5.019 4.350 0.117 0.000 0.288 115 T C -0.498 174.317 174.700 0.192 0.000 1.030 115 T CA -0.931 61.215 62.100 0.076 0.000 1.020 115 T CB 2.495 71.411 68.868 0.079 0.000 1.056 115 T HN 0.902 nan 8.240 nan 0.000 0.480 116 Y N 2.569 122.921 120.300 0.086 0.000 2.425 116 Y HA 0.565 5.184 4.550 0.115 0.000 0.347 116 Y C -1.076 174.879 175.900 0.093 0.000 0.976 116 Y CA -1.113 57.043 58.100 0.094 0.000 1.190 116 Y CB 0.367 38.866 38.460 0.065 0.000 1.136 116 Y HN 0.608 nan 8.280 nan 0.000 0.517 117 V N 7.824 127.510 119.914 -0.381 0.000 2.409 117 V HA 0.171 4.361 4.120 0.117 0.000 0.291 117 V C 0.589 176.260 176.094 -0.705 0.000 1.020 117 V CA -0.542 61.468 62.300 -0.483 0.000 0.848 117 V CB 1.626 33.188 31.823 -0.435 0.000 0.990 117 V HN 0.861 nan 8.190 nan 0.000 0.430 118 Q N 3.269 122.669 119.800 -0.667 0.000 2.123 118 Q HA 0.040 4.450 4.340 0.117 0.000 0.196 118 Q C 1.276 177.151 176.000 -0.208 0.000 0.958 118 Q CA 1.109 56.637 55.803 -0.458 0.000 0.841 118 Q CB 0.079 28.689 28.738 -0.214 0.000 0.915 118 Q HN 0.962 nan 8.270 nan 0.000 0.455 119 E N 2.520 122.616 120.200 -0.173 0.000 2.752 119 E HA -0.088 4.332 4.350 0.117 0.000 0.241 119 E C -0.639 175.905 176.600 -0.094 0.000 1.016 119 E CA 0.465 56.802 56.400 -0.105 0.000 0.952 119 E CB -0.202 29.439 29.700 -0.099 0.000 0.921 119 E HN 0.250 nan 8.360 nan 0.000 0.515 120 E N 1.157 121.332 120.200 -0.043 0.000 2.349 120 E HA 0.315 4.735 4.350 0.117 0.000 0.265 120 E C -0.408 176.193 176.600 0.001 0.000 1.064 120 E CA -0.319 56.075 56.400 -0.010 0.000 0.886 120 E CB 1.702 31.415 29.700 0.020 0.000 1.036 120 E HN 0.462 nan 8.360 nan 0.000 0.413 121 S N 2.214 117.928 115.700 0.023 0.000 2.423 121 S HA 0.255 4.795 4.470 0.117 0.000 0.317 121 S C -1.756 172.861 174.600 0.028 0.000 1.065 121 S CA -1.717 56.500 58.200 0.028 0.000 1.111 121 S CB 0.614 63.849 63.200 0.057 0.000 0.968 121 S HN 0.152 nan 8.310 nan 0.000 0.474 122 P HA -0.044 nan 4.420 nan 0.000 0.216 122 P C 1.307 178.609 177.300 0.004 0.000 1.150 122 P CA 1.473 64.582 63.100 0.015 0.000 0.837 122 P CB 0.152 31.858 31.700 0.009 0.000 0.786 123 E N -0.192 120.005 120.200 -0.004 0.000 2.481 123 E HA 0.307 4.727 4.350 0.117 0.000 0.195 123 E C 1.214 177.797 176.600 -0.029 0.000 1.047 123 E CA 0.770 57.155 56.400 -0.024 0.000 0.867 123 E CB -1.167 28.515 29.700 -0.031 0.000 0.858 123 E HN 0.331 nan 8.360 nan 0.000 0.513 124 G N -1.316 107.486 108.800 0.003 0.000 2.539 124 G HA2 0.340 4.370 3.960 0.117 0.000 0.256 124 G HA3 0.340 4.370 3.960 0.117 0.000 0.256 124 G C 0.736 175.652 174.900 0.028 0.000 1.233 124 G CA 0.029 45.145 45.100 0.027 0.000 0.936 124 G HN 1.811 nan 8.290 nan 0.000 0.571 125 G N -1.301 107.484 108.800 -0.026 0.000 2.404 125 G HA2 0.662 4.692 3.960 0.117 0.000 0.298 125 G HA3 0.662 4.692 3.960 0.117 0.000 0.298 125 G C -1.203 173.348 174.900 -0.581 0.000 1.577 125 G CA -0.144 44.788 45.100 -0.281 0.000 0.847 125 G HN 0.820 nan 8.290 nan 0.000 0.598 126 R N 0.168 120.045 120.500 -1.038 0.000 2.561 126 R HA 0.752 5.162 4.340 0.117 0.000 0.297 126 R C -1.369 174.331 176.300 -1.001 0.000 0.969 126 R CA -0.572 55.099 56.100 -0.715 0.000 0.879 126 R CB 1.857 31.923 30.300 -0.390 0.000 1.178 126 R HN 0.379 nan 8.270 nan 0.000 0.445 127 F N 0.766 120.745 119.950 0.048 0.000 2.692 127 F HA 0.500 5.096 4.527 0.116 0.000 0.320 127 F C -0.398 175.442 175.800 0.067 0.000 1.123 127 F CA -1.056 56.973 58.000 0.048 0.000 0.961 127 F CB 1.699 40.727 39.000 0.046 0.000 1.383 127 F HN 0.317 nan 8.300 nan 0.000 0.483 128 K N 0.572 121.126 120.400 0.257 0.000 2.532 128 K HA 0.768 5.158 4.320 0.117 0.000 0.265 128 K C -1.916 174.749 176.600 0.109 0.000 0.948 128 K CA -1.085 55.303 56.287 0.169 0.000 0.842 128 K CB 3.352 35.926 32.500 0.123 0.000 1.392 128 K HN 0.630 nan 8.250 nan 0.000 0.436 129 K N 1.954 122.406 120.400 0.088 0.000 2.561 129 K HA 0.140 4.530 4.320 0.117 0.000 0.254 129 K C -1.476 175.153 176.600 0.048 0.000 0.942 129 K CA -0.441 55.859 56.287 0.022 0.000 0.818 129 K CB 2.181 34.655 32.500 -0.043 0.000 1.306 129 K HN 0.801 nan 8.250 nan 0.000 0.435 130 E N 4.241 124.453 120.200 0.019 0.000 2.316 130 E HA 0.260 4.680 4.350 0.117 0.000 0.275 130 E C -0.025 176.602 176.600 0.046 0.000 1.029 130 E CA -0.161 56.262 56.400 0.038 0.000 0.871 130 E CB 0.768 30.477 29.700 0.015 0.000 1.022 130 E HN 0.444 nan 8.360 nan 0.000 0.418 131 I N -1.385 119.245 120.570 0.100 0.000 3.145 131 I HA 0.664 4.904 4.170 0.117 0.000 0.313 131 I C -1.079 175.130 176.117 0.153 0.000 1.122 131 I CA -1.313 60.060 61.300 0.122 0.000 0.987 131 I CB 1.911 40.008 38.000 0.162 0.000 1.236 131 I HN 0.124 nan 8.210 nan 0.000 0.453 132 V N 3.434 123.433 119.914 0.141 0.000 2.487 132 V HA 0.573 4.763 4.120 0.117 0.000 0.298 132 V C -0.444 175.749 176.094 0.165 0.000 1.028 132 V CA -0.598 61.794 62.300 0.153 0.000 0.860 132 V CB 1.659 33.534 31.823 0.087 0.000 0.991 132 V HN 0.561 nan 8.190 nan 0.000 0.427 133 V N 3.281 123.337 119.914 0.236 0.000 2.482 133 V HA 0.454 4.644 4.120 0.117 0.000 0.295 133 V C 0.040 176.238 176.094 0.175 0.000 1.026 133 V CA -0.430 61.955 62.300 0.143 0.000 0.856 133 V CB 1.421 33.242 31.823 -0.003 0.000 1.001 133 V HN 1.058 nan 8.190 nan 0.000 0.424 134 D N 4.494 124.956 120.400 0.104 0.000 2.705 134 D HA -0.151 4.559 4.640 0.117 0.000 0.240 134 D C 1.203 177.559 176.300 0.093 0.000 1.137 134 D CA 1.969 56.022 54.000 0.087 0.000 0.677 134 D CB -1.052 39.796 40.800 0.080 0.000 1.049 134 D HN 1.661 nan 8.370 nan 0.000 0.427 135 G N -0.622 108.226 108.800 0.079 0.000 2.155 135 G HA2 -0.312 3.718 3.960 0.117 0.000 0.257 135 G HA3 -0.312 3.718 3.960 0.117 0.000 0.257 135 G C 0.018 174.943 174.900 0.042 0.000 0.983 135 G CA 0.726 45.858 45.100 0.053 0.000 0.676 135 G HN 0.594 nan 8.290 nan 0.000 0.528 136 Q N -0.225 119.619 119.800 0.073 0.000 2.375 136 Q HA 0.616 5.026 4.340 0.117 0.000 0.271 136 Q C -0.314 175.645 176.000 -0.067 0.000 1.074 136 Q CA -0.416 55.370 55.803 -0.029 0.000 0.808 136 Q CB 1.913 30.614 28.738 -0.063 0.000 1.327 136 Q HN 0.229 nan 8.270 nan 0.000 0.441 137 S N 1.436 117.016 115.700 -0.200 0.000 2.565 137 S HA 0.583 5.124 4.470 0.117 0.000 0.276 137 S C -1.236 173.115 174.600 -0.415 0.000 1.326 137 S CA 0.010 58.114 58.200 -0.159 0.000 1.045 137 S CB 0.194 63.327 63.200 -0.111 0.000 0.918 137 S HN 0.360 nan 8.310 nan 0.000 0.505 138 Y N 1.969 122.280 120.300 0.019 0.000 2.562 138 Y HA 0.544 5.165 4.550 0.118 0.000 0.345 138 Y C -0.627 175.291 175.900 0.030 0.000 1.045 138 Y CA -1.051 57.062 58.100 0.022 0.000 1.028 138 Y CB 1.454 39.928 38.460 0.024 0.000 1.297 138 Y HN 0.519 nan 8.280 nan 0.000 0.463 139 L N 3.625 124.961 121.223 0.189 0.000 2.276 139 L HA 0.529 4.939 4.340 0.117 0.000 0.286 139 L C -1.400 175.558 176.870 0.146 0.000 1.024 139 L CA -0.662 54.256 54.840 0.130 0.000 0.826 139 L CB 0.658 42.770 42.059 0.089 0.000 1.211 139 L HN 0.588 nan 8.230 nan 0.000 0.422 140 L N 6.233 127.545 121.223 0.149 0.000 2.281 140 L HA 0.412 4.822 4.340 0.117 0.000 0.285 140 L C -0.874 176.105 176.870 0.181 0.000 1.074 140 L CA 0.186 55.120 54.840 0.157 0.000 0.817 140 L CB 0.570 42.738 42.059 0.183 0.000 1.168 140 L HN 0.526 nan 8.230 nan 0.000 0.434 141 L N 7.022 128.365 121.223 0.201 0.000 2.264 141 L HA 0.441 4.851 4.340 0.117 0.000 0.289 141 L C -0.356 176.750 176.870 0.392 0.000 1.044 141 L CA -0.243 54.776 54.840 0.297 0.000 0.807 141 L CB 0.906 43.198 42.059 0.388 0.000 1.192 141 L HN 0.551 nan 8.230 nan 0.000 0.425 142 I N 4.141 124.930 120.570 0.364 0.000 2.378 142 I HA 0.413 4.653 4.170 0.117 0.000 0.291 142 I C -0.026 176.285 176.117 0.324 0.000 0.992 142 I CA -0.427 61.110 61.300 0.395 0.000 1.154 142 I CB 1.539 39.782 38.000 0.405 0.000 1.315 142 I HN 0.534 nan 8.210 nan 0.000 0.448 143 R N 3.778 124.460 120.500 0.304 0.000 2.435 143 R HA 0.260 4.670 4.340 0.117 0.000 0.308 143 R C -1.393 175.040 176.300 0.222 0.000 0.975 143 R CA -0.773 55.398 56.100 0.119 0.000 0.867 143 R CB 1.628 31.826 30.300 -0.169 0.000 1.171 143 R HN 0.476 nan 8.270 nan 0.000 0.470 144 D N 2.175 122.669 120.400 0.157 0.000 2.373 144 D HA 0.041 4.751 4.640 0.117 0.000 0.227 144 D C 0.502 176.790 176.300 -0.020 0.000 1.091 144 D CA -0.228 53.840 54.000 0.112 0.000 0.840 144 D CB 1.618 42.533 40.800 0.193 0.000 1.060 144 D HN 0.472 nan 8.370 nan 0.000 0.502 145 E N 2.462 122.569 120.200 -0.155 0.000 2.385 145 E HA 0.160 4.580 4.350 0.117 0.000 0.194 145 E C 1.446 177.939 176.600 -0.178 0.000 1.013 145 E CA 0.917 57.175 56.400 -0.237 0.000 0.866 145 E CB -0.105 29.285 29.700 -0.517 0.000 0.832 145 E HN 0.730 nan 8.360 nan 0.000 0.500 146 G N -1.187 107.539 108.800 -0.123 0.000 2.179 146 G HA2 -0.201 3.829 3.960 0.117 0.000 0.260 146 G HA3 -0.201 3.829 3.960 0.117 0.000 0.260 146 G C 0.450 175.318 174.900 -0.053 0.000 0.977 146 G CA 0.230 45.297 45.100 -0.055 0.000 0.641 146 G HN 0.747 nan 8.290 nan 0.000 0.533 147 G N -1.000 107.717 108.800 -0.139 0.000 2.731 147 G HA2 0.767 4.797 3.960 0.117 0.000 0.309 147 G HA3 0.767 4.797 3.960 0.117 0.000 0.309 147 G C -3.042 171.583 174.900 -0.459 0.000 1.273 147 G CA -0.068 44.948 45.100 -0.141 0.000 0.798 147 G HN 0.266 nan 8.290 nan 0.000 0.509 148 P HA 0.289 nan 4.420 nan 0.000 0.267 148 P C -2.527 174.417 177.300 -0.594 0.000 1.200 148 P CA -0.755 61.703 63.100 -1.069 0.000 0.772 148 P CB -0.184 31.209 31.700 -0.511 0.000 0.855 149 P HA 0.064 nan 4.420 nan 0.000 0.267 149 P C -0.196 177.081 177.300 -0.038 0.000 1.205 149 P CA 0.292 63.274 63.100 -0.197 0.000 0.765 149 P CB 0.368 32.140 31.700 0.119 0.000 0.828 150 E N 2.383 122.512 120.200 -0.118 0.000 2.281 150 E HA 0.276 4.696 4.350 0.117 0.000 0.257 150 E C 0.607 176.815 176.600 -0.652 0.000 0.971 150 E CA -0.930 55.306 56.400 -0.274 0.000 0.839 150 E CB 0.402 29.987 29.700 -0.192 0.000 1.238 150 E HN 0.031 nan 8.360 nan 0.000 0.412 151 L N 1.184 121.752 121.223 -1.092 0.000 1.991 151 L HA -0.340 4.070 4.340 0.117 0.000 0.221 151 L C 2.390 179.012 176.870 -0.413 0.000 1.079 151 L CA 2.857 57.071 54.840 -1.044 0.000 0.778 151 L CB -1.144 40.584 42.059 -0.553 0.000 0.893 151 L HN 0.779 nan 8.230 nan 0.000 0.437 152 Q N -1.475 118.190 119.800 -0.225 0.000 2.084 152 Q HA -0.252 4.158 4.340 0.117 0.000 0.202 152 Q C 2.124 178.125 176.000 0.002 0.000 0.978 152 Q CA 2.354 58.107 55.803 -0.084 0.000 0.844 152 Q CB -1.421 27.276 28.738 -0.069 0.000 0.898 152 Q HN 0.539 nan 8.270 nan 0.000 0.426 153 F N 1.446 121.311 119.950 -0.141 0.000 2.075 153 F HA -0.065 4.531 4.527 0.116 0.000 0.297 153 F C 2.280 178.114 175.800 0.057 0.000 1.113 153 F CA 1.566 59.534 58.000 -0.054 0.000 1.218 153 F CB -0.690 38.245 39.000 -0.108 0.000 0.984 153 F HN 0.152 nan 8.300 nan 0.000 0.472 154 A N 0.447 123.320 122.820 0.088 0.000 1.940 154 A HA -0.122 4.268 4.320 0.117 0.000 0.219 154 A C 2.352 179.927 177.584 -0.014 0.000 1.176 154 A CA 1.931 54.004 52.037 0.060 0.000 0.631 154 A CB -1.592 17.514 19.000 0.178 0.000 0.814 154 A HN 0.547 nan 8.150 nan 0.000 0.446 155 A N -2.064 120.744 122.820 -0.019 0.000 1.968 155 A HA -0.061 4.329 4.320 0.117 0.000 0.217 155 A C 1.939 179.531 177.584 0.013 0.000 1.169 155 A CA 1.305 53.344 52.037 0.003 0.000 0.638 155 A CB -0.713 18.291 19.000 0.006 0.000 0.812 155 A HN 0.874 nan 8.150 nan 0.000 0.446 156 W N 1.542 122.720 121.300 -0.203 0.000 2.453 156 W HA 0.049 4.777 4.660 0.114 0.000 0.289 156 W C 0.838 177.213 176.519 -0.241 0.000 1.215 156 W CA 1.411 58.635 57.345 -0.202 0.000 1.297 156 W CB -0.245 29.093 29.460 -0.203 0.000 1.113 156 W HN 0.178 nan 8.180 nan 0.000 0.551 157 V N 1.573 121.362 119.914 -0.208 0.000 2.694 157 V HA -0.053 4.137 4.120 0.117 0.000 0.306 157 V C 0.938 176.797 176.094 -0.392 0.000 1.054 157 V CA 0.350 62.410 62.300 -0.400 0.000 1.161 157 V CB 0.785 32.423 31.823 -0.308 0.000 0.916 157 V HN 0.157 nan 8.190 nan 0.000 0.490 158 D N 3.265 123.400 120.400 -0.441 0.000 2.183 158 D HA 0.289 4.999 4.640 0.117 0.000 0.205 158 D C 0.748 176.963 176.300 -0.142 0.000 0.962 158 D CA 1.870 55.717 54.000 -0.256 0.000 0.849 158 D CB 0.582 41.230 40.800 -0.254 0.000 0.978 158 D HN 0.988 nan 8.370 nan 0.000 0.488 159 A N -0.177 122.569 122.820 -0.124 0.000 2.587 159 A HA 0.590 4.980 4.320 0.117 0.000 0.293 159 A C -1.373 176.198 177.584 -0.022 0.000 1.087 159 A CA -0.535 51.477 52.037 -0.042 0.000 0.692 159 A CB 1.947 20.929 19.000 -0.031 0.000 1.291 159 A HN -0.108 nan 8.150 nan 0.000 0.407 160 V N 0.993 120.912 119.914 0.008 0.000 2.531 160 V HA 0.441 4.631 4.120 0.117 0.000 0.301 160 V C -0.561 175.480 176.094 -0.088 0.000 1.034 160 V CA -0.587 61.668 62.300 -0.075 0.000 0.865 160 V CB 1.760 33.449 31.823 -0.223 0.000 0.995 160 V HN 0.704 nan 8.190 nan 0.000 0.424 161 V N 5.558 125.408 119.914 -0.106 0.000 2.368 161 V HA 0.397 4.587 4.120 0.117 0.000 0.266 161 V C -0.311 175.728 176.094 -0.093 0.000 1.045 161 V CA -0.221 62.032 62.300 -0.078 0.000 0.899 161 V CB 0.499 32.224 31.823 -0.164 0.000 1.006 161 V HN 0.618 nan 8.190 nan 0.000 0.470 162 F N 4.003 124.042 119.950 0.148 0.000 2.396 162 F HA 0.574 5.179 4.527 0.132 0.000 0.343 162 F C 0.263 176.172 175.800 0.183 0.000 1.104 162 F CA -0.395 57.723 58.000 0.196 0.000 1.161 162 F CB 1.552 40.681 39.000 0.215 0.000 1.146 162 F HN 0.189 nan 8.300 nan 0.000 0.522 163 V N 4.823 124.943 119.914 0.344 0.000 2.588 163 V HA 0.544 4.734 4.120 0.117 0.000 0.304 163 V C -0.564 175.719 176.094 0.315 0.000 1.042 163 V CA -0.948 61.486 62.300 0.222 0.000 0.877 163 V CB 1.421 33.319 31.823 0.124 0.000 0.996 163 V HN 0.597 nan 8.190 nan 0.000 0.425 164 F N 1.304 121.371 119.950 0.195 0.000 2.620 164 F HA 0.859 5.501 4.527 0.192 0.000 0.320 164 F C -0.130 175.775 175.800 0.174 0.000 1.069 164 F CA -1.097 57.013 58.000 0.184 0.000 0.953 164 F CB 1.925 41.073 39.000 0.245 0.000 1.322 164 F HN 0.363 nan 8.300 nan 0.000 0.479 165 S N 1.541 117.408 115.700 0.280 0.000 2.480 165 S HA 0.407 4.948 4.470 0.117 0.000 0.286 165 S C 0.742 175.525 174.600 0.305 0.000 1.180 165 S CA -0.754 57.539 58.200 0.155 0.000 1.075 165 S CB 0.690 63.976 63.200 0.145 0.000 0.996 165 S HN 0.819 nan 8.310 nan 0.000 0.487 166 L N 3.298 124.610 121.223 0.148 0.000 2.265 166 L HA -0.053 4.357 4.340 0.117 0.000 0.215 166 L C 1.722 178.679 176.870 0.144 0.000 1.117 166 L CA 1.137 56.102 54.840 0.209 0.000 0.782 166 L CB -0.319 41.804 42.059 0.106 0.000 0.914 166 L HN 0.744 nan 8.230 nan 0.000 0.441 167 E N -1.530 118.739 120.200 0.115 0.000 2.451 167 E HA 0.095 4.515 4.350 0.117 0.000 0.194 167 E C -0.438 176.216 176.600 0.089 0.000 1.027 167 E CA -0.181 56.268 56.400 0.081 0.000 0.914 167 E CB 0.087 29.824 29.700 0.061 0.000 1.054 167 E HN 0.184 nan 8.360 nan 0.000 0.461 168 D N -0.213 120.267 120.400 0.133 0.000 2.602 168 D HA 0.110 4.821 4.640 0.117 0.000 0.245 168 D C 0.371 176.755 176.300 0.141 0.000 1.325 168 D CA -0.366 53.708 54.000 0.123 0.000 0.952 168 D CB 1.245 42.123 40.800 0.129 0.000 1.317 168 D HN -0.022 nan 8.370 nan 0.000 0.577 169 E N 3.003 123.255 120.200 0.085 0.000 2.077 169 E HA -0.141 4.279 4.350 0.117 0.000 0.193 169 E C 1.415 178.090 176.600 0.127 0.000 0.989 169 E CA 1.492 57.944 56.400 0.087 0.000 0.800 169 E CB -0.015 29.709 29.700 0.039 0.000 0.746 169 E HN 0.712 nan 8.360 nan 0.000 0.452 170 I N 0.648 121.272 120.570 0.090 0.000 2.226 170 I HA -0.295 3.946 4.170 0.117 0.000 0.245 170 I C 2.483 178.638 176.117 0.063 0.000 1.100 170 I CA 1.372 62.711 61.300 0.065 0.000 1.374 170 I CB -0.443 37.585 38.000 0.046 0.000 1.057 170 I HN 0.228 nan 8.210 nan 0.000 0.413 171 S N 0.944 116.712 115.700 0.114 0.000 2.382 171 S HA -0.248 4.292 4.470 0.117 0.000 0.228 171 S C 2.065 176.763 174.600 0.163 0.000 1.027 171 S CA 0.973 59.256 58.200 0.138 0.000 0.991 171 S CB -0.957 62.376 63.200 0.221 0.000 0.823 171 S HN 0.445 nan 8.310 nan 0.000 0.469 172 F N 2.764 122.715 119.950 0.001 0.000 2.051 172 F HA -0.036 4.360 4.527 -0.219 0.000 0.296 172 F C 2.761 178.444 175.800 -0.195 0.000 1.122 172 F CA 1.916 59.764 58.000 -0.253 0.000 1.201 172 F CB -0.631 38.147 39.000 -0.370 0.000 0.978 172 F HN 0.135 nan 8.300 nan 0.000 0.472 173 Q N -0.301 119.437 119.800 -0.104 0.000 2.170 173 Q HA -0.151 4.259 4.340 0.117 0.000 0.203 173 Q C 2.207 178.128 176.000 -0.132 0.000 0.976 173 Q CA 1.975 57.691 55.803 -0.143 0.000 0.858 173 Q CB -1.092 27.641 28.738 -0.008 0.000 0.907 173 Q HN 0.418 nan 8.270 nan 0.000 0.433 174 T N 0.864 115.325 114.554 -0.154 0.000 2.821 174 T HA -0.067 4.354 4.350 0.117 0.000 0.267 174 T C 2.089 176.590 174.700 -0.333 0.000 1.046 174 T CA 0.883 62.802 62.100 -0.303 0.000 1.139 174 T CB -0.121 68.490 68.868 -0.428 0.000 0.871 174 T HN 0.032 nan 8.240 nan 0.000 0.454 175 V N 0.678 120.487 119.914 -0.175 0.000 2.332 175 V HA -0.205 3.985 4.120 0.117 0.000 0.248 175 V C 2.011 178.098 176.094 -0.011 0.000 1.055 175 V CA 1.749 64.047 62.300 -0.003 0.000 1.038 175 V CB -0.661 31.172 31.823 0.017 0.000 0.651 175 V HN 0.517 nan 8.190 nan 0.000 0.450 176 Y N 1.833 121.987 120.300 -0.244 0.000 2.114 176 Y HA -0.229 4.446 4.550 0.208 0.000 0.284 176 Y C 2.503 178.425 175.900 0.037 0.000 1.143 176 Y CA 1.981 59.981 58.100 -0.167 0.000 1.135 176 Y CB -0.539 37.759 38.460 -0.271 0.000 0.980 176 Y HN 0.306 nan 8.280 nan 0.000 0.499 177 N N -0.596 118.061 118.700 -0.070 0.000 2.061 177 N HA -0.242 4.568 4.740 0.117 0.000 0.193 177 N C 1.714 177.305 175.510 0.135 0.000 1.030 177 N CA 1.910 54.942 53.050 -0.030 0.000 0.856 177 N CB -0.916 37.607 38.487 0.060 0.000 1.023 177 N HN 0.387 nan 8.380 nan 0.000 0.424 178 Y N -0.075 120.258 120.300 0.055 0.000 2.314 178 Y HA -0.033 4.595 4.550 0.129 0.000 0.293 178 Y C 2.139 178.189 175.900 0.250 0.000 1.129 178 Y CA -0.090 58.105 58.100 0.158 0.000 1.201 178 Y CB -1.066 37.539 38.460 0.243 0.000 0.999 178 Y HN 0.031 nan 8.280 nan 0.000 0.541 179 F N 0.274 120.347 119.950 0.205 0.000 2.102 179 F HA -0.213 4.386 4.527 0.120 0.000 0.298 179 F C 1.959 177.726 175.800 -0.054 0.000 1.105 179 F CA 1.459 59.468 58.000 0.015 0.000 1.239 179 F CB -0.707 38.030 39.000 -0.439 0.000 0.991 179 F HN -0.081 nan 8.300 nan 0.000 0.474 180 L N -0.195 120.836 121.223 -0.320 0.000 2.079 180 L HA -0.257 4.153 4.340 0.117 0.000 0.210 180 L C 2.848 179.535 176.870 -0.304 0.000 1.081 180 L CA 1.629 56.210 54.840 -0.431 0.000 0.752 180 L CB -0.905 40.929 42.059 -0.375 0.000 0.896 180 L HN 0.051 nan 8.230 nan 0.000 0.433 181 R N 0.174 120.592 120.500 -0.136 0.000 2.075 181 R HA -0.111 4.299 4.340 0.117 0.000 0.232 181 R C 2.164 178.452 176.300 -0.020 0.000 1.126 181 R CA 1.249 57.301 56.100 -0.080 0.000 0.963 181 R CB -1.002 29.326 30.300 0.046 0.000 0.858 181 R HN 0.351 nan 8.270 nan 0.000 0.435 182 L N 0.512 121.782 121.223 0.078 0.000 2.013 182 L HA -0.177 4.233 4.340 0.117 0.000 0.212 182 L C 2.517 179.368 176.870 -0.032 0.000 1.073 182 L CA 2.361 57.295 54.840 0.158 0.000 0.753 182 L CB -0.999 41.189 42.059 0.215 0.000 0.890 182 L HN 0.412 nan 8.230 nan 0.000 0.432 183 C N -1.126 117.999 119.300 -0.292 0.000 2.419 183 C HA -0.088 4.442 4.460 0.117 0.000 0.283 183 C C 2.859 177.687 174.990 -0.271 0.000 1.373 183 C CA 0.940 59.768 59.018 -0.317 0.000 1.781 183 C CB -1.428 26.011 27.740 -0.501 0.000 1.886 183 C HN 0.618 nan 8.230 nan 0.000 0.520 184 S N 0.526 115.993 115.700 -0.388 0.000 2.419 184 S HA -0.091 4.449 4.470 0.117 0.000 0.235 184 S C 1.166 175.407 174.600 -0.599 0.000 1.019 184 S CA 1.568 59.416 58.200 -0.587 0.000 0.982 184 S CB -0.230 62.385 63.200 -0.976 0.000 0.789 184 S HN 0.690 nan 8.310 nan 0.000 0.490 185 F N -0.100 119.828 119.950 -0.037 0.000 2.637 185 F HA 0.394 4.991 4.527 0.117 0.000 0.284 185 F C 1.094 176.885 175.800 -0.015 0.000 1.105 185 F CA -0.090 57.902 58.000 -0.014 0.000 1.356 185 F CB 0.273 39.279 39.000 0.010 0.000 1.096 185 F HN -0.222 nan 8.300 nan 0.000 0.616 186 R N 0.639 121.217 120.500 0.131 0.000 2.807 186 R HA 0.272 4.682 4.340 0.117 0.000 0.276 186 R C -0.981 175.330 176.300 0.018 0.000 0.979 186 R CA -0.863 55.282 56.100 0.075 0.000 0.928 186 R CB 1.073 31.425 30.300 0.086 0.000 1.191 186 R HN -0.133 nan 8.270 nan 0.000 0.471 187 N N 1.276 119.989 118.700 0.021 0.000 2.416 187 N HA 0.045 4.856 4.740 0.117 0.000 0.265 187 N C 0.648 176.183 175.510 0.040 0.000 1.195 187 N CA 0.204 53.264 53.050 0.017 0.000 0.943 187 N CB 1.324 39.822 38.487 0.018 0.000 1.115 187 N HN 0.631 nan 8.380 nan 0.000 0.481 188 A N 3.153 126.003 122.820 0.050 0.000 1.933 188 A HA -0.119 4.271 4.320 0.117 0.000 0.218 188 A C 2.084 179.747 177.584 0.132 0.000 1.175 188 A CA 1.508 53.621 52.037 0.128 0.000 0.628 188 A CB -0.394 18.730 19.000 0.206 0.000 0.814 188 A HN 0.698 nan 8.150 nan 0.000 0.444 189 S N 0.019 115.775 115.700 0.093 0.000 2.419 189 S HA -0.163 4.377 4.470 0.117 0.000 0.235 189 S C 1.373 176.007 174.600 0.056 0.000 1.019 189 S CA 1.517 59.761 58.200 0.073 0.000 0.982 189 S CB -0.241 62.990 63.200 0.052 0.000 0.789 189 S HN 0.752 nan 8.310 nan 0.000 0.490 190 E N 0.367 120.596 120.200 0.048 0.000 2.465 190 E HA 0.123 4.543 4.350 0.117 0.000 0.191 190 E C -0.796 175.821 176.600 0.028 0.000 1.053 190 E CA 0.016 56.433 56.400 0.029 0.000 0.869 190 E CB 0.530 30.240 29.700 0.017 0.000 0.977 190 E HN 0.149 nan 8.360 nan 0.000 0.483 191 V N 2.833 122.782 119.914 0.058 0.000 2.385 191 V HA 0.225 4.415 4.120 0.117 0.000 0.277 191 V C -2.462 173.687 176.094 0.092 0.000 1.012 191 V CA -2.123 60.214 62.300 0.062 0.000 0.832 191 V CB 1.221 33.099 31.823 0.091 0.000 1.028 191 V HN -0.031 nan 8.190 nan 0.000 0.436 192 P HA 0.283 nan 4.420 nan 0.000 0.267 192 P C -0.478 176.890 177.300 0.113 0.000 1.200 192 P CA 0.281 63.424 63.100 0.071 0.000 0.772 192 P CB 0.485 32.203 31.700 0.030 0.000 0.855 193 M N 0.997 120.687 119.600 0.149 0.000 2.550 193 M HA 0.539 5.089 4.480 0.117 0.000 0.292 193 M C -1.163 175.254 176.300 0.195 0.000 1.221 193 M CA -0.997 54.440 55.300 0.228 0.000 0.873 193 M CB 2.646 35.464 32.600 0.364 0.000 1.727 193 M HN -0.074 nan 8.290 nan 0.000 0.459 194 V N 2.127 122.175 119.914 0.222 0.000 2.841 194 V HA 0.579 4.769 4.120 0.117 0.000 0.310 194 V C -1.467 174.804 176.094 0.295 0.000 1.090 194 V CA -0.795 61.635 62.300 0.217 0.000 0.930 194 V CB 2.670 34.574 31.823 0.134 0.000 1.014 194 V HN 0.704 nan 8.190 nan 0.000 0.425 195 L N 4.793 126.211 121.223 0.325 0.000 2.322 195 L HA 0.831 5.241 4.340 0.117 0.000 0.281 195 L C -0.838 176.261 176.870 0.382 0.000 1.014 195 L CA -0.067 55.015 54.840 0.404 0.000 0.815 195 L CB 1.858 44.166 42.059 0.415 0.000 1.247 195 L HN 0.451 nan 8.230 nan 0.000 0.421 196 V N 4.213 124.289 119.914 0.271 0.000 2.483 196 V HA 0.642 4.832 4.120 0.117 0.000 0.297 196 V C 0.369 176.301 176.094 -0.271 0.000 1.027 196 V CA -0.481 61.839 62.300 0.033 0.000 0.855 196 V CB 1.494 33.288 31.823 -0.047 0.000 0.995 196 V HN 0.902 nan 8.190 nan 0.000 0.424 197 G N 2.481 111.050 108.800 -0.385 0.000 2.356 197 G HA2 0.531 4.561 3.960 0.117 0.000 0.312 197 G HA3 0.531 4.561 3.960 0.117 0.000 0.312 197 G C 0.194 174.856 174.900 -0.397 0.000 1.096 197 G CA -0.201 44.393 45.100 -0.843 0.000 0.950 197 G HN 0.758 nan 8.290 nan 0.000 0.428 198 T N 0.270 114.621 114.554 -0.338 0.000 2.889 198 T HA 0.305 4.725 4.350 0.117 0.000 0.291 198 T C 0.789 175.441 174.700 -0.079 0.000 0.995 198 T CA -0.523 61.489 62.100 -0.147 0.000 1.092 198 T CB 2.165 70.992 68.868 -0.069 0.000 0.954 198 T HN 0.469 nan 8.240 nan 0.000 0.506 199 Q N 0.589 120.354 119.800 -0.057 0.000 2.384 199 Q HA 0.028 4.438 4.340 0.117 0.000 0.207 199 Q C 1.071 177.066 176.000 -0.008 0.000 0.904 199 Q CA 0.022 55.812 55.803 -0.022 0.000 0.933 199 Q CB 0.246 28.971 28.738 -0.022 0.000 1.077 199 Q HN 0.718 nan 8.270 nan 0.000 0.522 200 D N 1.718 122.109 120.400 -0.016 0.000 2.133 200 D HA -0.209 4.501 4.640 0.117 0.000 0.192 200 D C 1.453 177.766 176.300 0.022 0.000 1.001 200 D CA 1.811 55.800 54.000 -0.018 0.000 0.844 200 D CB -0.093 40.744 40.800 0.062 0.000 0.944 200 D HN 0.300 nan 8.370 nan 0.000 0.447 201 A N -0.196 122.655 122.820 0.051 0.000 2.275 201 A HA 0.167 4.557 4.320 0.117 0.000 0.212 201 A C 1.020 178.632 177.584 0.047 0.000 1.201 201 A CA -0.275 51.799 52.037 0.062 0.000 0.843 201 A CB -0.318 18.727 19.000 0.075 0.000 0.873 201 A HN 0.140 nan 8.150 nan 0.000 0.492 202 I N 1.613 122.205 120.570 0.037 0.000 2.752 202 I HA 0.152 4.392 4.170 0.117 0.000 0.287 202 I C 0.855 176.988 176.117 0.027 0.000 1.188 202 I CA 0.583 61.902 61.300 0.032 0.000 1.427 202 I CB 0.794 38.811 38.000 0.029 0.000 1.365 202 I HN 0.423 nan 8.210 nan 0.000 0.585 203 S N 3.802 119.516 115.700 0.025 0.000 2.643 203 S HA 0.600 5.140 4.470 0.117 0.000 0.270 203 S C 0.413 175.023 174.600 0.017 0.000 1.166 203 S CA -0.273 57.939 58.200 0.020 0.000 0.815 203 S CB 1.248 64.461 63.200 0.022 0.000 1.139 203 S HN 0.645 nan 8.310 nan 0.000 0.472 204 A N 0.934 123.762 122.820 0.013 0.000 1.917 204 A HA 0.176 4.566 4.320 0.117 0.000 0.219 204 A C 2.139 179.730 177.584 0.011 0.000 1.182 204 A CA 2.348 54.391 52.037 0.010 0.000 0.633 204 A CB -1.533 17.472 19.000 0.008 0.000 0.819 204 A HN 1.687 nan 8.150 nan 0.000 0.448 205 A N -1.668 121.160 122.820 0.013 0.000 2.195 205 A HA 0.204 4.594 4.320 0.117 0.000 0.210 205 A C 0.915 178.509 177.584 0.016 0.000 1.165 205 A CA 0.859 52.904 52.037 0.013 0.000 0.806 205 A CB -0.225 18.784 19.000 0.014 0.000 0.847 205 A HN 0.475 nan 8.150 nan 0.000 0.482 206 N N 0.433 119.145 118.700 0.019 0.000 2.791 206 N HA 0.282 5.093 4.740 0.117 0.000 0.265 206 N C -3.084 172.440 175.510 0.024 0.000 1.580 206 N CA -1.816 51.248 53.050 0.023 0.000 0.809 206 N CB 1.582 40.086 38.487 0.029 0.000 1.178 206 N HN 0.083 nan 8.380 nan 0.000 0.499 207 P HA 0.143 nan 4.420 nan 0.000 0.277 207 P C -0.441 176.871 177.300 0.021 0.000 1.271 207 P CA -0.521 62.590 63.100 0.018 0.000 0.795 207 P CB 1.009 32.716 31.700 0.011 0.000 1.101 208 R N 0.470 120.983 120.500 0.021 0.000 2.623 208 R HA 0.113 4.523 4.340 0.117 0.000 0.271 208 R C 0.729 177.034 176.300 0.009 0.000 1.043 208 R CA 0.119 56.233 56.100 0.025 0.000 1.083 208 R CB 0.202 30.518 30.300 0.028 0.000 0.974 208 R HN 0.397 nan 8.270 nan 0.000 0.436 209 V N 2.538 122.454 119.914 0.004 0.000 3.635 209 V HA 0.299 4.489 4.120 0.117 0.000 0.266 209 V C 0.515 176.556 176.094 -0.088 0.000 1.316 209 V CA -0.028 62.255 62.300 -0.030 0.000 1.060 209 V CB 0.474 32.286 31.823 -0.018 0.000 0.820 209 V HN 0.466 nan 8.190 nan 0.000 0.447 210 I N 3.121 123.634 120.570 -0.096 0.000 2.307 210 I HA 0.488 4.728 4.170 0.117 0.000 0.289 210 I C -0.537 175.485 176.117 -0.158 0.000 1.021 210 I CA -0.429 60.723 61.300 -0.246 0.000 1.224 210 I CB 0.651 38.469 38.000 -0.304 0.000 1.376 210 I HN 0.227 nan 8.210 nan 0.000 0.470 211 D N 4.587 124.875 120.400 -0.185 0.000 2.443 211 D HA -0.066 4.644 4.640 0.117 0.000 0.239 211 D C 1.036 177.278 176.300 -0.096 0.000 1.136 211 D CA 0.243 54.178 54.000 -0.108 0.000 0.879 211 D CB 1.246 41.981 40.800 -0.108 0.000 1.195 211 D HN 0.554 nan 8.370 nan 0.000 0.443 212 D N 0.729 121.119 120.400 -0.017 0.000 2.149 212 D HA -0.211 4.499 4.640 0.117 0.000 0.198 212 D C 1.757 178.025 176.300 -0.053 0.000 0.990 212 D CA 2.007 56.023 54.000 0.025 0.000 0.839 212 D CB 0.285 41.136 40.800 0.086 0.000 0.948 212 D HN 0.313 nan 8.370 nan 0.000 0.460 213 S N -0.230 115.434 115.700 -0.059 0.000 2.370 213 S HA -0.229 4.311 4.470 0.117 0.000 0.226 213 S C 2.037 176.573 174.600 -0.106 0.000 1.033 213 S CA 0.808 58.965 58.200 -0.073 0.000 1.011 213 S CB -0.485 62.680 63.200 -0.058 0.000 0.852 213 S HN 0.309 nan 8.310 nan 0.000 0.457 214 R N 1.566 121.984 120.500 -0.137 0.000 2.092 214 R HA 0.176 4.587 4.340 0.117 0.000 0.231 214 R C 2.821 179.070 176.300 -0.085 0.000 1.119 214 R CA 1.084 57.103 56.100 -0.135 0.000 0.970 214 R CB -0.799 29.338 30.300 -0.271 0.000 0.864 214 R HN 0.556 nan 8.270 nan 0.000 0.440 215 A N 1.599 124.300 122.820 -0.199 0.000 1.883 215 A HA -0.193 4.197 4.320 0.117 0.000 0.217 215 A C 2.106 179.449 177.584 -0.402 0.000 1.186 215 A CA 1.339 53.219 52.037 -0.262 0.000 0.624 215 A CB -0.396 18.315 19.000 -0.481 0.000 0.822 215 A HN 0.213 nan 8.150 nan 0.000 0.444 216 R N -0.696 119.595 120.500 -0.349 0.000 2.092 216 R HA -0.110 4.300 4.340 0.117 0.000 0.231 216 R C 2.366 178.571 176.300 -0.158 0.000 1.119 216 R CA 1.510 57.469 56.100 -0.235 0.000 0.970 216 R CB -0.281 29.946 30.300 -0.122 0.000 0.864 216 R HN 0.606 nan 8.270 nan 0.000 0.440 217 K N 0.887 121.207 120.400 -0.132 0.000 2.026 217 K HA -0.167 4.223 4.320 0.117 0.000 0.208 217 K C 2.066 178.570 176.600 -0.159 0.000 1.048 217 K CA 1.079 57.294 56.287 -0.121 0.000 0.929 217 K CB -0.130 32.308 32.500 -0.103 0.000 0.713 217 K HN 0.003 nan 8.250 nan 0.000 0.439 218 L N 1.272 122.394 121.223 -0.169 0.000 2.042 218 L HA -0.194 4.216 4.340 0.117 0.000 0.210 218 L C 2.256 178.975 176.870 -0.251 0.000 1.076 218 L CA 2.381 57.064 54.840 -0.260 0.000 0.749 218 L CB -0.864 40.991 42.059 -0.340 0.000 0.893 218 L HN 0.350 nan 8.230 nan 0.000 0.432 219 S N -1.799 113.785 115.700 -0.195 0.000 2.383 219 S HA -0.230 4.311 4.470 0.117 0.000 0.229 219 S C 2.017 176.526 174.600 -0.152 0.000 1.030 219 S CA 1.716 59.830 58.200 -0.144 0.000 1.002 219 S CB -1.446 61.713 63.200 -0.068 0.000 0.829 219 S HN 0.708 nan 8.310 nan 0.000 0.467 220 T N -0.633 113.837 114.554 -0.139 0.000 2.942 220 T HA -0.038 4.382 4.350 0.117 0.000 0.265 220 T C 1.412 176.032 174.700 -0.133 0.000 1.062 220 T CA 1.118 63.152 62.100 -0.110 0.000 1.139 220 T CB -0.635 68.184 68.868 -0.082 0.000 0.883 220 T HN 0.296 nan 8.240 nan 0.000 0.468 221 D N 1.528 121.819 120.400 -0.181 0.000 2.144 221 D HA -0.018 4.692 4.640 0.117 0.000 0.199 221 D C 0.887 176.943 176.300 -0.407 0.000 0.984 221 D CA 0.695 54.580 54.000 -0.190 0.000 0.834 221 D CB -0.282 40.422 40.800 -0.160 0.000 0.955 221 D HN 0.321 nan 8.370 nan 0.000 0.465 222 L N 1.250 122.120 121.223 -0.589 0.000 2.919 222 L HA 0.020 4.430 4.340 0.117 0.000 0.242 222 L C 0.518 177.209 176.870 -0.298 0.000 1.366 222 L CA 0.045 54.361 54.840 -0.873 0.000 1.212 222 L CB -0.927 40.670 42.059 -0.769 0.000 1.604 222 L HN -0.197 nan 8.230 nan 0.000 0.433 223 K N -0.985 119.336 120.400 -0.132 0.000 3.035 223 K HA -0.257 4.134 4.320 0.117 0.000 0.262 223 K C 0.888 177.481 176.600 -0.011 0.000 1.024 223 K CA 0.799 57.090 56.287 0.006 0.000 0.748 223 K CB -2.607 29.954 32.500 0.102 0.000 1.247 223 K HN 0.455 nan 8.250 nan 0.000 0.482 224 R N -5.106 115.363 120.500 -0.051 0.000 3.531 224 R HA -0.221 4.189 4.340 0.117 0.000 0.280 224 R C 1.015 177.309 176.300 -0.010 0.000 1.130 224 R CA 1.127 57.207 56.100 -0.033 0.000 0.757 224 R CB -3.540 26.751 30.300 -0.015 0.000 1.218 224 R HN 1.394 nan 8.270 nan 0.000 0.454 225 C N -1.011 118.284 119.300 -0.008 0.000 2.639 225 C HA 0.657 5.187 4.460 0.117 0.000 0.360 225 C C 1.419 176.440 174.990 0.051 0.000 1.351 225 C CA -0.252 58.791 59.018 0.041 0.000 2.408 225 C CB 0.695 28.481 27.740 0.077 0.000 2.517 225 C HN 0.648 nan 8.230 nan 0.000 0.696 226 T N 2.088 116.683 114.554 0.068 0.000 2.884 226 T HA 0.333 4.753 4.350 0.117 0.000 0.298 226 T C -0.773 173.964 174.700 0.062 0.000 0.998 226 T CA 0.449 62.555 62.100 0.010 0.000 1.124 226 T CB 0.236 69.091 68.868 -0.023 0.000 0.931 226 T HN 0.749 nan 8.240 nan 0.000 0.531 227 Y N 3.005 123.192 120.300 -0.189 0.000 2.352 227 Y HA 0.550 5.184 4.550 0.141 0.000 0.339 227 Y C -1.698 174.033 175.900 -0.283 0.000 0.992 227 Y CA -1.784 56.258 58.100 -0.097 0.000 1.100 227 Y CB 0.826 39.279 38.460 -0.012 0.000 1.192 227 Y HN 0.611 nan 8.280 nan 0.000 0.458 228 Y N 3.350 123.330 120.300 -0.534 0.000 2.425 228 Y HA 0.388 5.008 4.550 0.116 0.000 0.344 228 Y C -0.363 175.102 175.900 -0.725 0.000 0.969 228 Y CA -1.153 56.616 58.100 -0.551 0.000 1.052 228 Y CB 1.791 40.082 38.460 -0.281 0.000 1.215 228 Y HN 0.535 nan 8.280 nan 0.000 0.451 229 E N 1.796 121.738 120.200 -0.430 0.000 2.283 229 E HA 0.397 4.817 4.350 0.117 0.000 0.278 229 E C -0.464 176.050 176.600 -0.144 0.000 1.027 229 E CA -0.491 55.758 56.400 -0.252 0.000 0.843 229 E CB 1.131 30.736 29.700 -0.158 0.000 1.062 229 E HN 0.632 nan 8.360 nan 0.000 0.401 230 T N -1.340 113.125 114.554 -0.149 0.000 2.916 230 T HA 0.527 4.947 4.350 0.117 0.000 0.292 230 T C -0.682 173.919 174.700 -0.165 0.000 1.064 230 T CA -0.842 61.167 62.100 -0.152 0.000 1.011 230 T CB 1.572 70.358 68.868 -0.136 0.000 1.152 230 T HN 0.529 nan 8.240 nan 0.000 0.510 231 C N 1.907 121.058 119.300 -0.249 0.000 2.919 231 C HA 0.741 5.272 4.460 0.117 0.000 0.337 231 C C 1.428 176.206 174.990 -0.353 0.000 1.039 231 C CA -0.019 58.819 59.018 -0.300 0.000 1.373 231 C CB -0.634 26.871 27.740 -0.391 0.000 1.843 231 C HN 1.150 nan 8.230 nan 0.000 0.493 232 A N 2.733 125.448 122.820 -0.175 0.000 2.119 232 A HA -0.037 4.353 4.320 0.117 0.000 0.217 232 A C 2.173 179.668 177.584 -0.148 0.000 1.153 232 A CA 2.086 54.094 52.037 -0.049 0.000 0.692 232 A CB -0.525 18.594 19.000 0.199 0.000 0.799 232 A HN 1.176 nan 8.150 nan 0.000 0.458 233 T N -2.078 112.159 114.554 -0.528 0.000 2.737 233 T HA -0.273 4.147 4.350 0.117 0.000 0.269 233 T C 1.353 176.016 174.700 -0.063 0.000 1.040 233 T CA 1.764 63.511 62.100 -0.587 0.000 1.142 233 T CB -0.601 67.988 68.868 -0.466 0.000 0.861 233 T HN 1.023 nan 8.240 nan 0.000 0.456 234 Y N -1.382 118.844 120.300 -0.124 0.000 2.672 234 Y HA 0.654 5.274 4.550 0.117 0.000 0.252 234 Y C 1.353 177.243 175.900 -0.017 0.000 1.132 234 Y CA -0.610 57.459 58.100 -0.050 0.000 1.228 234 Y CB 0.250 38.680 38.460 -0.050 0.000 1.310 234 Y HN 0.300 nan 8.280 nan 0.000 0.549 235 G N 1.283 109.926 108.800 -0.263 0.000 2.157 235 G HA2 -0.304 3.726 3.960 0.117 0.000 0.239 235 G HA3 -0.304 3.726 3.960 0.117 0.000 0.239 235 G C -0.271 174.491 174.900 -0.230 0.000 0.982 235 G CA -0.129 44.877 45.100 -0.156 0.000 0.650 235 G HN 0.475 nan 8.290 nan 0.000 0.527 236 L N 1.124 122.033 121.223 -0.523 0.000 2.628 236 L HA 0.367 4.777 4.340 0.117 0.000 0.274 236 L C 1.157 177.908 176.870 -0.198 0.000 1.209 236 L CA 1.330 55.953 54.840 -0.363 0.000 0.930 236 L CB -0.235 41.512 42.059 -0.520 0.000 1.183 236 L HN 0.341 nan 8.230 nan 0.000 0.492 237 N N 1.917 120.552 118.700 -0.110 0.000 2.717 237 N HA -0.249 4.561 4.740 0.117 0.000 0.248 237 N C 1.130 176.543 175.510 -0.161 0.000 1.099 237 N CA 1.151 54.130 53.050 -0.118 0.000 0.843 237 N CB -1.415 37.020 38.487 -0.087 0.000 1.155 237 N HN 0.469 nan 8.380 nan 0.000 0.580 238 V N 0.533 120.402 119.914 -0.076 0.000 2.237 238 V HA -0.233 3.957 4.120 0.117 0.000 0.245 238 V C 2.375 178.553 176.094 0.140 0.000 1.046 238 V CA 2.450 64.772 62.300 0.036 0.000 1.007 238 V CB -0.388 31.497 31.823 0.104 0.000 0.638 238 V HN 0.354 nan 8.190 nan 0.000 0.445 239 E N 0.392 120.691 120.200 0.164 0.000 2.085 239 E HA -0.234 4.186 4.350 0.117 0.000 0.194 239 E C 2.360 178.998 176.600 0.063 0.000 0.994 239 E CA 2.053 58.590 56.400 0.228 0.000 0.801 239 E CB -0.274 29.528 29.700 0.170 0.000 0.743 239 E HN 0.491 nan 8.360 nan 0.000 0.453 240 R N 0.187 120.644 120.500 -0.071 0.000 2.105 240 R HA -0.098 4.312 4.340 0.117 0.000 0.239 240 R C 2.484 178.532 176.300 -0.419 0.000 1.135 240 R CA 1.661 57.651 56.100 -0.185 0.000 0.967 240 R CB -1.583 28.616 30.300 -0.169 0.000 0.861 240 R HN 0.162 nan 8.270 nan 0.000 0.442 241 V N -0.039 119.510 119.914 -0.609 0.000 2.295 241 V HA -0.181 4.010 4.120 0.117 0.000 0.246 241 V C 2.381 178.108 176.094 -0.611 0.000 1.049 241 V CA 2.011 63.824 62.300 -0.812 0.000 1.024 241 V CB -0.677 30.644 31.823 -0.836 0.000 0.648 241 V HN 0.562 nan 8.190 nan 0.000 0.447 242 F N -0.241 119.460 119.950 -0.416 0.000 2.163 242 F HA -0.132 4.467 4.527 0.120 0.000 0.297 242 F C 2.594 178.267 175.800 -0.212 0.000 1.094 242 F CA 1.584 59.327 58.000 -0.427 0.000 1.290 242 F CB -0.692 37.705 39.000 -1.004 0.000 1.017 242 F HN 0.096 nan 8.300 nan 0.000 0.483 243 Q N 0.884 120.710 119.800 0.045 0.000 2.112 243 Q HA -0.238 4.172 4.340 0.117 0.000 0.206 243 Q C 1.955 177.949 176.000 -0.011 0.000 0.987 243 Q CA 2.075 57.902 55.803 0.040 0.000 0.858 243 Q CB -0.702 28.067 28.738 0.051 0.000 0.905 243 Q HN 0.351 nan 8.270 nan 0.000 0.420 244 D N -1.154 119.212 120.400 -0.056 0.000 2.104 244 D HA -0.146 4.564 4.640 0.117 0.000 0.194 244 D C 1.783 178.071 176.300 -0.020 0.000 0.994 244 D CA 2.181 56.171 54.000 -0.017 0.000 0.830 244 D CB -0.093 40.711 40.800 0.005 0.000 0.959 244 D HN 0.254 nan 8.370 nan 0.000 0.452 245 V N -0.467 119.411 119.914 -0.061 0.000 2.453 245 V HA 0.026 4.216 4.120 0.117 0.000 0.247 245 V C 2.681 178.748 176.094 -0.045 0.000 1.048 245 V CA 1.614 63.886 62.300 -0.048 0.000 1.049 245 V CB -1.354 30.424 31.823 -0.076 0.000 0.672 245 V HN 0.215 nan 8.190 nan 0.000 0.457 246 A N 0.258 123.057 122.820 -0.034 0.000 1.892 246 A HA -0.312 4.078 4.320 0.117 0.000 0.218 246 A C 2.261 179.775 177.584 -0.118 0.000 1.188 246 A CA 2.475 54.472 52.037 -0.065 0.000 0.631 246 A CB -0.760 18.226 19.000 -0.023 0.000 0.822 246 A HN 0.668 nan 8.150 nan 0.000 0.447 247 Q N -0.616 119.139 119.800 -0.075 0.000 2.084 247 Q HA -0.177 4.234 4.340 0.117 0.000 0.202 247 Q C 2.158 178.119 176.000 -0.065 0.000 0.978 247 Q CA 1.763 57.523 55.803 -0.072 0.000 0.844 247 Q CB -0.191 28.533 28.738 -0.024 0.000 0.898 247 Q HN 0.656 nan 8.270 nan 0.000 0.426 248 K N -0.102 120.273 120.400 -0.041 0.000 2.063 248 K HA -0.152 4.238 4.320 0.117 0.000 0.208 248 K C 2.056 178.625 176.600 -0.052 0.000 1.048 248 K CA 1.420 57.690 56.287 -0.029 0.000 0.928 248 K CB -0.087 32.410 32.500 -0.005 0.000 0.713 248 K HN 0.037 nan 8.250 nan 0.000 0.442 249 V N 1.066 120.931 119.914 -0.081 0.000 2.270 249 V HA -0.226 3.964 4.120 0.117 0.000 0.245 249 V C 2.338 178.355 176.094 -0.128 0.000 1.043 249 V CA 1.894 64.132 62.300 -0.104 0.000 1.014 249 V CB -0.518 31.230 31.823 -0.125 0.000 0.645 249 V HN 0.300 nan 8.190 nan 0.000 0.447 250 V N 0.121 119.918 119.914 -0.195 0.000 2.407 250 V HA -0.163 4.027 4.120 0.117 0.000 0.248 250 V C 2.496 178.539 176.094 -0.085 0.000 1.055 250 V CA 2.059 64.237 62.300 -0.203 0.000 1.049 250 V CB -1.144 30.449 31.823 -0.383 0.000 0.662 250 V HN 0.393 nan 8.190 nan 0.000 0.455 251 A N 0.970 123.750 122.820 -0.066 0.000 1.892 251 A HA -0.101 4.289 4.320 0.117 0.000 0.218 251 A C 2.582 180.154 177.584 -0.021 0.000 1.188 251 A CA 3.506 55.525 52.037 -0.029 0.000 0.631 251 A CB -1.333 17.654 19.000 -0.021 0.000 0.822 251 A HN 1.391 nan 8.150 nan 0.000 0.447 252 L N -0.560 120.645 121.223 -0.029 0.000 2.549 252 L HA 0.153 4.563 4.340 0.117 0.000 0.229 252 L C 1.663 178.520 176.870 -0.021 0.000 1.158 252 L CA 1.444 56.270 54.840 -0.022 0.000 0.842 252 L CB -1.410 40.634 42.059 -0.026 0.000 0.952 252 L HN 0.510 nan 8.230 nan 0.000 0.452 253 R N 0.000 120.487 120.500 -0.022 0.000 2.786 253 R HA 0.000 4.410 4.340 0.117 0.000 0.208 253 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 253 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 253 R HN 0.000 nan 8.270 nan 0.000 0.535