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 2h98_1_A DATA FIRST_RESID 89 DATA SEQUENCE SQTLRIGYVS SLLYGLLPEI IYLFRQQNPE IHIELIECGT KDQINALKQG DATA SEQUENCE KIDLGFGRLK ITDPAIRRIM LHKEQLKLAI HKHHHLNQFA ATGVHLSQII DATA SEQUENCE DEPMLLYPVS QKPNFATFIQ SLFTELGLVP SKLTEIREIQ LALGLVAAGE DATA SEQUENCE GVCIVPASAM DIGVKNLLYI PILDDDAYSP ISLAVRNMDH SNYIPKILAC DATA SEQUENCE VQEVFATHHI RPLIES 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 89 S HA 0.000 nan 4.470 nan 0.000 0.327 89 S C 0.000 174.634 174.600 0.056 0.000 1.055 89 S CA 0.000 58.222 58.200 0.038 0.000 1.107 89 S CB 0.000 63.221 63.200 0.035 0.000 0.593 90 Q N 0.276 120.125 119.800 0.081 0.000 2.243 90 Q HA 0.607 4.959 4.340 0.018 0.000 0.252 90 Q C -1.084 174.995 176.000 0.133 0.000 0.909 90 Q CA -0.166 55.703 55.803 0.110 0.000 0.922 90 Q CB 1.129 29.949 28.738 0.137 0.000 1.215 90 Q HN 0.750 nan 8.270 nan 0.000 0.427 91 T N 4.129 118.756 114.554 0.121 0.000 2.807 91 T HA 0.427 4.788 4.350 0.018 0.000 0.279 91 T C -1.274 173.466 174.700 0.066 0.000 0.993 91 T CA -0.572 61.606 62.100 0.129 0.000 0.970 91 T CB 0.912 69.844 68.868 0.108 0.000 0.950 91 T HN 0.454 nan 8.240 nan 0.000 0.441 92 L N 4.205 125.436 121.223 0.015 0.000 2.298 92 L HA 0.535 4.886 4.340 0.018 0.000 0.284 92 L C -0.347 176.435 176.870 -0.147 0.000 1.013 92 L CA -0.466 54.275 54.840 -0.165 0.000 0.824 92 L CB 0.688 42.613 42.059 -0.224 0.000 1.221 92 L HN 0.507 nan 8.230 nan 0.000 0.418 93 R N 6.403 126.807 120.500 -0.160 0.000 2.207 93 R HA 0.577 4.928 4.340 0.018 0.000 0.334 93 R C -0.986 175.247 176.300 -0.111 0.000 1.013 93 R CA -0.391 55.655 56.100 -0.090 0.000 0.858 93 R CB 1.058 31.329 30.300 -0.049 0.000 1.094 93 R HN 0.613 nan 8.270 nan 0.000 0.457 94 I N 2.129 122.670 120.570 -0.048 0.000 2.382 94 I HA 0.288 4.469 4.170 0.018 0.000 0.286 94 I C 0.700 176.892 176.117 0.124 0.000 1.002 94 I CA -0.654 60.657 61.300 0.019 0.000 1.135 94 I CB 1.992 40.011 38.000 0.033 0.000 1.288 94 I HN 0.629 nan 8.210 nan 0.000 0.448 95 G N 5.742 114.601 108.800 0.099 0.000 2.395 95 G HA2 0.529 4.500 3.960 0.018 0.000 0.283 95 G HA3 0.529 4.500 3.960 0.018 0.000 0.283 95 G C -1.273 173.756 174.900 0.214 0.000 1.178 95 G CA -0.147 45.000 45.100 0.078 0.000 0.837 95 G HN 0.654 nan 8.290 nan 0.000 0.518 96 Y N -0.647 119.694 120.300 0.067 0.000 2.552 96 Y HA 0.605 5.153 4.550 -0.004 0.000 0.337 96 Y C -0.902 175.028 175.900 0.051 0.000 1.094 96 Y CA -1.631 56.520 58.100 0.084 0.000 1.028 96 Y CB 1.020 39.499 38.460 0.032 0.000 1.321 96 Y HN 0.419 nan 8.280 nan 0.000 0.456 97 V N 3.607 123.626 119.914 0.174 0.000 2.530 97 V HA 0.117 4.248 4.120 0.018 0.000 0.282 97 V C 1.197 177.431 176.094 0.234 0.000 1.048 97 V CA 0.549 62.916 62.300 0.111 0.000 0.997 97 V CB 1.161 33.053 31.823 0.116 0.000 0.987 97 V HN 1.079 nan 8.190 nan 0.000 0.477 98 S N 3.421 119.223 115.700 0.169 0.000 2.382 98 S HA -0.179 4.302 4.470 0.018 0.000 0.228 98 S C 2.007 176.688 174.600 0.134 0.000 1.027 98 S CA 1.406 59.744 58.200 0.231 0.000 0.991 98 S CB -0.519 62.767 63.200 0.142 0.000 0.823 98 S HN 0.995 nan 8.310 nan 0.000 0.469 99 S N 2.305 118.104 115.700 0.165 0.000 2.442 99 S HA 0.071 4.552 4.470 0.018 0.000 0.236 99 S C 1.777 176.493 174.600 0.193 0.000 1.007 99 S CA 0.935 59.281 58.200 0.243 0.000 0.965 99 S CB -0.976 62.346 63.200 0.204 0.000 0.773 99 S HN 0.569 nan 8.310 nan 0.000 0.504 100 L N 0.534 121.827 121.223 0.116 0.000 2.362 100 L HA 0.075 4.426 4.340 0.018 0.000 0.219 100 L C 2.093 178.943 176.870 -0.034 0.000 1.134 100 L CA 0.678 55.554 54.840 0.061 0.000 0.807 100 L CB -0.597 41.505 42.059 0.072 0.000 0.927 100 L HN 0.355 nan 8.230 nan 0.000 0.447 101 L N -1.658 119.498 121.223 -0.111 0.000 2.465 101 L HA -0.171 4.180 4.340 0.018 0.000 0.224 101 L C 1.911 178.628 176.870 -0.256 0.000 1.145 101 L CA 0.719 55.408 54.840 -0.250 0.000 0.834 101 L CB -0.420 41.436 42.059 -0.339 0.000 0.944 101 L HN 0.243 nan 8.230 nan 0.000 0.451 102 Y N -0.173 120.083 120.300 -0.074 0.000 2.519 102 Y HA 0.091 4.631 4.550 -0.017 0.000 0.287 102 Y C 1.919 177.761 175.900 -0.096 0.000 1.128 102 Y CA 0.308 58.361 58.100 -0.080 0.000 1.282 102 Y CB -0.331 38.084 38.460 -0.075 0.000 1.027 102 Y HN 0.059 nan 8.280 nan 0.000 0.551 103 G N -0.693 108.126 108.800 0.031 0.000 2.882 103 G HA2 0.237 4.208 3.960 0.018 0.000 0.164 103 G HA3 0.237 4.208 3.960 0.018 0.000 0.164 103 G C 0.661 175.496 174.900 -0.109 0.000 1.429 103 G CA -0.456 44.616 45.100 -0.046 0.000 1.059 103 G HN 0.119 nan 8.290 nan 0.000 0.581 104 L N 0.162 121.299 121.223 -0.143 0.000 2.558 104 L HA 0.154 4.505 4.340 0.018 0.000 0.225 104 L C 2.503 179.311 176.870 -0.104 0.000 1.128 104 L CA -0.106 54.637 54.840 -0.163 0.000 0.868 104 L CB -0.098 41.836 42.059 -0.209 0.000 1.006 104 L HN 0.296 nan 8.230 nan 0.000 0.454 105 L N 1.607 122.745 121.223 -0.142 0.000 2.012 105 L HA -0.087 4.264 4.340 0.018 0.000 0.210 105 L C -0.462 176.261 176.870 -0.245 0.000 1.073 105 L CA 2.210 56.893 54.840 -0.262 0.000 0.748 105 L CB -1.372 40.467 42.059 -0.366 0.000 0.891 105 L HN 0.075 nan 8.230 nan 0.000 0.431 106 P HA -0.210 nan 4.420 nan 0.000 0.215 106 P C 1.460 178.726 177.300 -0.057 0.000 1.153 106 P CA 1.606 64.612 63.100 -0.156 0.000 0.853 106 P CB -0.011 31.594 31.700 -0.158 0.000 0.788 107 E N -0.450 119.726 120.200 -0.040 0.000 2.106 107 E HA -0.153 4.208 4.350 0.018 0.000 0.192 107 E C 1.902 178.550 176.600 0.081 0.000 0.984 107 E CA 0.816 57.239 56.400 0.037 0.000 0.806 107 E CB -0.462 29.270 29.700 0.054 0.000 0.750 107 E HN 0.144 nan 8.360 nan 0.000 0.458 108 I N 0.998 121.579 120.570 0.017 0.000 2.179 108 I HA -0.294 3.887 4.170 0.018 0.000 0.242 108 I C 2.216 178.357 176.117 0.041 0.000 1.088 108 I CA 0.667 61.978 61.300 0.019 0.000 1.357 108 I CB -0.215 37.747 38.000 -0.064 0.000 1.051 108 I HN 0.231 nan 8.210 nan 0.000 0.409 109 I N -0.047 120.502 120.570 -0.034 0.000 2.179 109 I HA -0.316 3.865 4.170 0.018 0.000 0.242 109 I C 2.559 178.730 176.117 0.090 0.000 1.088 109 I CA 1.801 63.090 61.300 -0.018 0.000 1.357 109 I CB -1.421 36.506 38.000 -0.123 0.000 1.051 109 I HN 0.255 nan 8.210 nan 0.000 0.409 110 Y N 1.423 121.711 120.300 -0.020 0.000 2.128 110 Y HA -0.295 4.264 4.550 0.016 0.000 0.284 110 Y C 2.578 178.498 175.900 0.032 0.000 1.154 110 Y CA 1.742 59.841 58.100 -0.002 0.000 1.149 110 Y CB -0.323 38.124 38.460 -0.022 0.000 0.976 110 Y HN 0.081 nan 8.280 nan 0.000 0.505 111 L N -0.445 120.884 121.223 0.176 0.000 1.994 111 L HA -0.215 4.136 4.340 0.018 0.000 0.208 111 L C 2.264 179.158 176.870 0.040 0.000 1.071 111 L CA 2.001 56.900 54.840 0.097 0.000 0.745 111 L CB -1.362 40.770 42.059 0.122 0.000 0.892 111 L HN 0.361 nan 8.230 nan 0.000 0.431 112 F N 0.246 120.172 119.950 -0.039 0.000 2.120 112 F HA -0.310 4.231 4.527 0.023 0.000 0.300 112 F C 2.727 178.477 175.800 -0.082 0.000 1.095 112 F CA 2.075 60.051 58.000 -0.040 0.000 1.249 112 F CB -0.201 38.788 39.000 -0.018 0.000 0.995 112 F HN 0.047 nan 8.300 nan 0.000 0.480 113 R N -0.029 120.529 120.500 0.097 0.000 2.081 113 R HA -0.224 4.127 4.340 0.018 0.000 0.235 113 R C 2.452 178.629 176.300 -0.204 0.000 1.131 113 R CA 1.887 57.954 56.100 -0.056 0.000 0.960 113 R CB -0.461 29.751 30.300 -0.148 0.000 0.856 113 R HN 0.495 nan 8.270 nan 0.000 0.436 114 Q N 0.067 119.705 119.800 -0.270 0.000 2.079 114 Q HA -0.192 4.159 4.340 0.018 0.000 0.200 114 Q C 1.666 177.562 176.000 -0.173 0.000 0.974 114 Q CA 1.572 57.231 55.803 -0.240 0.000 0.840 114 Q CB 0.207 28.810 28.738 -0.224 0.000 0.898 114 Q HN 0.458 nan 8.270 nan 0.000 0.430 115 Q N -0.464 119.221 119.800 -0.191 0.000 2.389 115 Q HA 0.058 4.409 4.340 0.018 0.000 0.204 115 Q C -0.130 175.716 176.000 -0.258 0.000 0.944 115 Q CA 0.315 56.002 55.803 -0.194 0.000 0.908 115 Q CB 0.559 29.187 28.738 -0.183 0.000 1.002 115 Q HN 0.306 nan 8.270 nan 0.000 0.493 116 N N 0.699 119.195 118.700 -0.340 0.000 2.733 116 N HA 0.127 4.878 4.740 0.018 0.000 0.271 116 N C -2.317 173.080 175.510 -0.188 0.000 1.720 116 N CA -0.832 52.013 53.050 -0.342 0.000 0.803 116 N CB 1.299 39.365 38.487 -0.702 0.000 1.208 116 N HN 0.071 nan 8.380 nan 0.000 0.498 117 P HA -0.126 nan 4.420 nan 0.000 0.223 117 P C 1.228 178.514 177.300 -0.024 0.000 1.151 117 P CA 1.153 64.210 63.100 -0.072 0.000 0.787 117 P CB 0.466 32.126 31.700 -0.067 0.000 0.788 118 E N 0.872 121.061 120.200 -0.019 0.000 2.274 118 E HA -0.078 4.283 4.350 0.018 0.000 0.194 118 E C 0.775 177.410 176.600 0.058 0.000 0.996 118 E CA 0.328 56.738 56.400 0.017 0.000 0.840 118 E CB -0.801 28.904 29.700 0.008 0.000 0.772 118 E HN 0.315 nan 8.360 nan 0.000 0.491 119 I N 2.994 123.605 120.570 0.067 0.000 2.322 119 I HA 0.076 4.257 4.170 0.018 0.000 0.292 119 I C 0.270 176.477 176.117 0.150 0.000 1.060 119 I CA -0.635 60.749 61.300 0.141 0.000 1.309 119 I CB 0.059 38.194 38.000 0.224 0.000 1.415 119 I HN 0.031 nan 8.210 nan 0.000 0.492 120 H N 7.255 126.366 119.070 0.068 0.000 2.764 120 H HA 0.386 4.954 4.556 0.020 0.000 0.341 120 H C -0.582 174.774 175.328 0.047 0.000 1.072 120 H CA 0.234 56.310 56.048 0.048 0.000 1.444 120 H CB 0.644 30.424 29.762 0.029 0.000 1.458 120 H HN 0.448 nan 8.280 nan 0.000 0.572 121 I N 4.833 125.125 120.570 -0.465 0.000 2.404 121 I HA 0.208 4.389 4.170 0.018 0.000 0.293 121 I C -0.299 175.656 176.117 -0.269 0.000 0.992 121 I CA -0.514 60.634 61.300 -0.253 0.000 1.149 121 I CB 1.618 39.515 38.000 -0.172 0.000 1.315 121 I HN 0.613 nan 8.210 nan 0.000 0.446 122 E N 7.054 127.215 120.200 -0.066 0.000 2.129 122 E HA 0.465 4.826 4.350 0.018 0.000 0.268 122 E C -1.186 175.421 176.600 0.012 0.000 0.900 122 E CA -0.616 55.789 56.400 0.009 0.000 0.755 122 E CB 2.161 31.906 29.700 0.075 0.000 1.117 122 E HN 0.432 nan 8.360 nan 0.000 0.410 123 L N 5.101 126.348 121.223 0.040 0.000 2.257 123 L HA 0.499 4.850 4.340 0.018 0.000 0.290 123 L C -0.350 176.666 176.870 0.243 0.000 1.044 123 L CA -0.467 54.455 54.840 0.136 0.000 0.810 123 L CB 0.477 42.563 42.059 0.046 0.000 1.193 123 L HN 0.426 nan 8.230 nan 0.000 0.425 124 I N 2.875 123.582 120.570 0.229 0.000 2.418 124 I HA 0.217 4.399 4.170 0.018 0.000 0.287 124 I C 0.186 176.125 176.117 -0.297 0.000 1.008 124 I CA -0.497 60.823 61.300 0.034 0.000 1.104 124 I CB 2.115 40.111 38.000 -0.007 0.000 1.264 124 I HN 0.596 nan 8.210 nan 0.000 0.438 125 E N 5.424 125.315 120.200 -0.515 0.000 2.376 125 E HA 0.181 4.542 4.350 0.018 0.000 0.266 125 E C -1.346 175.001 176.600 -0.422 0.000 1.009 125 E CA 0.076 55.954 56.400 -0.871 0.000 0.902 125 E CB 0.954 30.354 29.700 -0.501 0.000 0.972 125 E HN 0.686 nan 8.360 nan 0.000 0.439 126 C N 4.501 123.575 119.300 -0.377 0.000 2.924 126 C HA 0.501 4.972 4.460 0.018 0.000 0.400 126 C C 0.330 175.255 174.990 -0.109 0.000 1.032 126 C CA -0.162 58.752 59.018 -0.173 0.000 1.236 126 C CB 0.033 27.700 27.740 -0.122 0.000 1.660 126 C HN 0.910 nan 8.230 nan 0.000 0.510 127 G N 3.952 112.714 108.800 -0.062 0.000 2.636 127 G HA2 0.378 4.349 3.960 0.018 0.000 0.246 127 G HA3 0.378 4.349 3.960 0.018 0.000 0.246 127 G C 0.967 175.864 174.900 -0.004 0.000 1.216 127 G CA 0.622 45.711 45.100 -0.017 0.000 0.854 127 G HN 0.895 nan 8.290 nan 0.000 0.572 128 T N 0.563 115.128 114.554 0.018 0.000 2.699 128 T HA -0.185 4.176 4.350 0.018 0.000 0.268 128 T C 2.372 177.074 174.700 0.003 0.000 1.036 128 T CA 1.752 63.861 62.100 0.015 0.000 1.147 128 T CB -0.149 68.733 68.868 0.024 0.000 0.862 128 T HN 0.483 nan 8.240 nan 0.000 0.446 129 K N 1.472 121.876 120.400 0.008 0.000 2.002 129 K HA -0.106 4.225 4.320 0.018 0.000 0.209 129 K C 1.906 178.504 176.600 -0.005 0.000 1.048 129 K CA 1.544 57.833 56.287 0.004 0.000 0.930 129 K CB -0.665 31.841 32.500 0.010 0.000 0.714 129 K HN 0.122 nan 8.250 nan 0.000 0.438 130 D N 0.500 120.895 120.400 -0.008 0.000 2.218 130 D HA -0.144 4.507 4.640 0.018 0.000 0.204 130 D C 1.839 178.127 176.300 -0.021 0.000 0.976 130 D CA 0.880 54.871 54.000 -0.015 0.000 0.853 130 D CB -0.024 40.763 40.800 -0.021 0.000 0.939 130 D HN 0.414 nan 8.370 nan 0.000 0.481 131 Q N -0.173 119.614 119.800 -0.022 0.000 2.181 131 Q HA -0.135 4.216 4.340 0.018 0.000 0.205 131 Q C 2.087 178.070 176.000 -0.027 0.000 0.980 131 Q CA 0.575 56.362 55.803 -0.027 0.000 0.862 131 Q CB 0.129 28.851 28.738 -0.026 0.000 0.905 131 Q HN 0.307 nan 8.270 nan 0.000 0.429 132 I N 1.196 121.753 120.570 -0.022 0.000 2.099 132 I HA -0.278 3.903 4.170 0.018 0.000 0.239 132 I C 1.823 177.928 176.117 -0.019 0.000 1.066 132 I CA 1.414 62.702 61.300 -0.021 0.000 1.324 132 I CB -1.267 36.724 38.000 -0.015 0.000 1.037 132 I HN 0.264 nan 8.210 nan 0.000 0.401 133 N N 0.975 119.665 118.700 -0.016 0.000 2.188 133 N HA -0.054 4.697 4.740 0.018 0.000 0.184 133 N C 1.901 177.401 175.510 -0.015 0.000 1.018 133 N CA 1.410 54.452 53.050 -0.013 0.000 0.858 133 N CB -0.199 38.282 38.487 -0.010 0.000 0.989 133 N HN 0.354 nan 8.380 nan 0.000 0.426 134 A N 1.206 124.015 122.820 -0.019 0.000 1.908 134 A HA -0.091 4.240 4.320 0.018 0.000 0.218 134 A C 2.376 179.947 177.584 -0.022 0.000 1.181 134 A CA 0.989 53.013 52.037 -0.021 0.000 0.627 134 A CB -0.723 18.261 19.000 -0.027 0.000 0.818 134 A HN 0.215 nan 8.150 nan 0.000 0.445 135 L N -0.824 120.383 121.223 -0.026 0.000 2.027 135 L HA -0.201 4.150 4.340 0.018 0.000 0.206 135 L C 2.597 179.456 176.870 -0.019 0.000 1.074 135 L CA 1.811 56.635 54.840 -0.027 0.000 0.745 135 L CB -0.420 41.618 42.059 -0.035 0.000 0.898 135 L HN 0.328 nan 8.230 nan 0.000 0.433 136 K N -0.240 120.149 120.400 -0.017 0.000 2.103 136 K HA -0.233 4.098 4.320 0.018 0.000 0.207 136 K C 2.048 178.643 176.600 -0.008 0.000 1.048 136 K CA 1.518 57.797 56.287 -0.013 0.000 0.930 136 K CB -0.130 32.364 32.500 -0.011 0.000 0.716 136 K HN 0.406 nan 8.250 nan 0.000 0.444 137 Q N -1.017 118.778 119.800 -0.008 0.000 2.424 137 Q HA 0.062 4.413 4.340 0.018 0.000 0.204 137 Q C 0.783 176.781 176.000 -0.003 0.000 0.933 137 Q CA 0.533 56.333 55.803 -0.005 0.000 0.929 137 Q CB 0.820 29.554 28.738 -0.006 0.000 1.037 137 Q HN 0.516 nan 8.270 nan 0.000 0.511 138 G N 1.154 109.952 108.800 -0.004 0.000 2.132 138 G HA2 -0.296 3.675 3.960 0.018 0.000 0.234 138 G HA3 -0.296 3.675 3.960 0.018 0.000 0.234 138 G C 0.641 175.539 174.900 -0.003 0.000 0.989 138 G CA 0.469 45.569 45.100 0.001 0.000 0.676 138 G HN 0.271 nan 8.290 nan 0.000 0.522 139 K N -0.464 119.930 120.400 -0.009 0.000 2.228 139 K HA 0.286 4.617 4.320 0.018 0.000 0.202 139 K C 1.453 178.042 176.600 -0.019 0.000 1.051 139 K CA 1.384 57.665 56.287 -0.011 0.000 0.960 139 K CB 0.160 32.652 32.500 -0.013 0.000 0.743 139 K HN 0.818 nan 8.250 nan 0.000 0.458 140 I N -3.370 117.184 120.570 -0.027 0.000 3.042 140 I HA 0.312 4.493 4.170 0.018 0.000 0.310 140 I C -0.585 175.497 176.117 -0.058 0.000 1.117 140 I CA -0.901 60.373 61.300 -0.044 0.000 1.003 140 I CB 2.265 40.240 38.000 -0.042 0.000 1.228 140 I HN -0.261 nan 8.210 nan 0.000 0.443 141 D N 2.331 122.667 120.400 -0.108 0.000 2.470 141 D HA 0.326 4.977 4.640 0.018 0.000 0.238 141 D C 0.164 176.383 176.300 -0.135 0.000 1.054 141 D CA 0.865 54.791 54.000 -0.125 0.000 0.896 141 D CB 1.099 41.712 40.800 -0.312 0.000 1.118 141 D HN 0.349 nan 8.370 nan 0.000 0.497 142 L N 0.443 121.559 121.223 -0.179 0.000 2.365 142 L HA 0.655 5.006 4.340 0.018 0.000 0.273 142 L C 0.079 176.854 176.870 -0.157 0.000 1.000 142 L CA -0.962 53.756 54.840 -0.204 0.000 0.819 142 L CB 2.610 44.521 42.059 -0.246 0.000 1.284 142 L HN -0.169 nan 8.230 nan 0.000 0.418 143 G N 1.850 110.518 108.800 -0.221 0.000 2.675 143 G HA2 0.610 4.581 3.960 0.018 0.000 0.297 143 G HA3 0.610 4.581 3.960 0.018 0.000 0.297 143 G C -1.295 173.484 174.900 -0.202 0.000 1.399 143 G CA -0.240 44.787 45.100 -0.122 0.000 0.981 143 G HN 0.263 nan 8.290 nan 0.000 0.519 144 F N 2.334 122.295 119.950 0.019 0.000 2.390 144 F HA 0.546 5.070 4.527 -0.006 0.000 0.361 144 F C 1.081 176.907 175.800 0.043 0.000 1.124 144 F CA -0.121 57.900 58.000 0.035 0.000 1.149 144 F CB 1.986 41.016 39.000 0.051 0.000 1.160 144 F HN 0.515 nan 8.300 nan 0.000 0.501 145 G N 2.341 111.233 108.800 0.154 0.000 2.489 145 G HA2 0.481 4.452 3.960 0.018 0.000 0.327 145 G HA3 0.481 4.452 3.960 0.018 0.000 0.327 145 G C 0.096 175.055 174.900 0.098 0.000 1.189 145 G CA -0.598 44.559 45.100 0.094 0.000 0.962 145 G HN 0.560 nan 8.290 nan 0.000 0.486 146 R N -0.719 119.824 120.500 0.071 0.000 2.316 146 R HA 0.324 4.675 4.340 0.018 0.000 0.201 146 R C 0.649 176.960 176.300 0.019 0.000 0.888 146 R CA 0.475 56.617 56.100 0.071 0.000 1.041 146 R CB -0.272 30.084 30.300 0.094 0.000 1.115 146 R HN 0.561 nan 8.270 nan 0.000 0.559 147 L N -3.048 118.157 121.223 -0.031 0.000 2.322 147 L HA 0.646 4.997 4.340 0.018 0.000 0.252 147 L C -0.860 175.937 176.870 -0.122 0.000 1.055 147 L CA -1.396 53.341 54.840 -0.172 0.000 0.849 147 L CB 1.431 43.373 42.059 -0.195 0.000 1.446 147 L HN -0.276 nan 8.230 nan 0.000 0.416 148 K N 1.352 121.655 120.400 -0.161 0.000 2.310 148 K HA 0.606 4.937 4.320 0.018 0.000 0.290 148 K C -1.357 175.220 176.600 -0.039 0.000 1.077 148 K CA -0.107 56.133 56.287 -0.079 0.000 0.922 148 K CB 0.248 32.708 32.500 -0.067 0.000 1.057 148 K HN 0.584 nan 8.250 nan 0.000 0.479 149 I N 3.993 124.548 120.570 -0.025 0.000 2.534 149 I HA 0.183 4.364 4.170 0.018 0.000 0.288 149 I C -0.231 175.878 176.117 -0.013 0.000 1.077 149 I CA -0.857 60.437 61.300 -0.011 0.000 1.051 149 I CB 2.255 40.251 38.000 -0.005 0.000 1.234 149 I HN 0.643 nan 8.210 nan 0.000 0.425 150 T N 0.922 115.470 114.554 -0.008 0.000 2.912 150 T HA 0.596 4.957 4.350 0.018 0.000 0.288 150 T C -1.025 173.670 174.700 -0.009 0.000 1.030 150 T CA -0.689 61.405 62.100 -0.010 0.000 1.020 150 T CB 2.783 71.647 68.868 -0.007 0.000 1.056 150 T HN 0.601 nan 8.240 nan 0.000 0.480 151 D N 1.651 122.044 120.400 -0.012 0.000 2.977 151 D HA 0.273 4.924 4.640 0.018 0.000 0.220 151 D C -1.991 174.302 176.300 -0.011 0.000 1.267 151 D CA -1.818 52.175 54.000 -0.010 0.000 0.884 151 D CB 2.700 43.493 40.800 -0.012 0.000 1.667 151 D HN 0.279 nan 8.370 nan 0.000 0.536 152 P HA -0.088 nan 4.420 nan 0.000 0.218 152 P C 0.854 178.149 177.300 -0.009 0.000 1.146 152 P CA 0.781 63.877 63.100 -0.007 0.000 0.813 152 P CB 0.227 31.925 31.700 -0.004 0.000 0.778 153 A N -1.234 121.579 122.820 -0.012 0.000 2.275 153 A HA 0.155 4.486 4.320 0.018 0.000 0.212 153 A C 0.948 178.517 177.584 -0.025 0.000 1.201 153 A CA 0.275 52.303 52.037 -0.016 0.000 0.843 153 A CB -0.213 18.779 19.000 -0.014 0.000 0.873 153 A HN 0.032 nan 8.150 nan 0.000 0.492 154 I N 0.416 120.971 120.570 -0.026 0.000 2.362 154 I HA 0.309 4.490 4.170 0.018 0.000 0.289 154 I C 0.228 176.323 176.117 -0.036 0.000 0.994 154 I CA -0.474 60.806 61.300 -0.034 0.000 1.158 154 I CB 1.223 39.203 38.000 -0.033 0.000 1.315 154 I HN 0.223 nan 8.210 nan 0.000 0.451 155 R N 6.144 126.617 120.500 -0.046 0.000 2.267 155 R HA 0.324 4.675 4.340 0.018 0.000 0.319 155 R C -0.253 176.016 176.300 -0.052 0.000 1.067 155 R CA -0.443 55.631 56.100 -0.044 0.000 0.936 155 R CB 0.800 31.070 30.300 -0.049 0.000 1.006 155 R HN 0.606 nan 8.270 nan 0.000 0.452 156 R N 5.892 126.366 120.500 -0.043 0.000 2.343 156 R HA 0.328 4.679 4.340 0.018 0.000 0.320 156 R C -0.964 175.312 176.300 -0.041 0.000 0.956 156 R CA -0.516 55.555 56.100 -0.048 0.000 0.836 156 R CB 0.828 31.105 30.300 -0.037 0.000 1.151 156 R HN 0.590 nan 8.270 nan 0.000 0.450 157 I N 5.460 125.999 120.570 -0.052 0.000 2.354 157 I HA 0.246 4.427 4.170 0.018 0.000 0.286 157 I C 0.276 176.382 176.117 -0.018 0.000 1.007 157 I CA -0.520 60.758 61.300 -0.036 0.000 1.167 157 I CB 1.716 39.687 38.000 -0.048 0.000 1.320 157 I HN 0.523 nan 8.210 nan 0.000 0.458 158 M N 6.378 125.979 119.600 0.002 0.000 2.217 158 M HA 0.217 4.708 4.480 0.018 0.000 0.352 158 M C 0.358 176.698 176.300 0.066 0.000 1.376 158 M CA 0.212 55.531 55.300 0.031 0.000 1.107 158 M CB 0.791 33.403 32.600 0.020 0.000 1.723 158 M HN 0.685 nan 8.290 nan 0.000 0.461 159 L N 3.118 124.415 121.223 0.124 0.000 2.316 159 L HA 0.183 4.534 4.340 0.018 0.000 0.207 159 L C 0.402 177.504 176.870 0.387 0.000 1.070 159 L CA 0.145 55.093 54.840 0.180 0.000 0.820 159 L CB -0.125 42.045 42.059 0.186 0.000 0.992 159 L HN 0.711 nan 8.230 nan 0.000 0.466 160 H N -0.408 118.793 119.070 0.219 0.000 3.060 160 H HA 0.378 4.933 4.556 -0.002 0.000 0.330 160 H C -1.468 173.928 175.328 0.115 0.000 1.305 160 H CA -1.062 55.108 56.048 0.203 0.000 1.209 160 H CB 1.389 31.303 29.762 0.254 0.000 1.913 160 H HN -0.185 nan 8.280 nan 0.000 0.534 161 K N 2.739 122.816 120.400 -0.539 0.000 2.274 161 K HA 0.308 4.639 4.320 0.018 0.000 0.262 161 K C -0.832 175.481 176.600 -0.479 0.000 0.961 161 K CA -0.713 55.366 56.287 -0.346 0.000 0.833 161 K CB 1.676 34.037 32.500 -0.232 0.000 1.102 161 K HN 0.502 nan 8.250 nan 0.000 0.436 162 E N 3.698 123.834 120.200 -0.107 0.000 2.109 162 E HA 0.012 4.373 4.350 0.018 0.000 0.278 162 E C -0.233 176.446 176.600 0.131 0.000 0.954 162 E CA -0.764 55.651 56.400 0.025 0.000 0.779 162 E CB 1.230 30.983 29.700 0.087 0.000 1.093 162 E HN 0.403 nan 8.360 nan 0.000 0.401 163 Q N 3.855 123.720 119.800 0.108 0.000 2.361 163 Q HA 0.086 4.437 4.340 0.018 0.000 0.276 163 Q C -0.471 175.458 176.000 -0.118 0.000 1.022 163 Q CA 0.266 55.979 55.803 -0.150 0.000 0.898 163 Q CB 0.763 29.425 28.738 -0.125 0.000 1.246 163 Q HN 0.494 nan 8.270 nan 0.000 0.410 164 L N 2.249 123.349 121.223 -0.204 0.000 2.350 164 L HA 0.382 4.733 4.340 0.018 0.000 0.275 164 L C 0.368 177.210 176.870 -0.047 0.000 1.099 164 L CA -0.546 54.270 54.840 -0.040 0.000 0.808 164 L CB 0.714 42.760 42.059 -0.022 0.000 1.149 164 L HN 0.526 nan 8.230 nan 0.000 0.442 165 K N 3.008 123.438 120.400 0.049 0.000 2.328 165 K HA 0.516 4.847 4.320 0.018 0.000 0.246 165 K C -1.093 175.565 176.600 0.095 0.000 0.955 165 K CA -0.968 55.364 56.287 0.075 0.000 0.817 165 K CB 2.639 35.239 32.500 0.167 0.000 1.208 165 K HN 0.255 nan 8.250 nan 0.000 0.432 166 L N 1.761 123.014 121.223 0.050 0.000 2.259 166 L HA 0.378 4.729 4.340 0.018 0.000 0.288 166 L C -0.495 176.348 176.870 -0.045 0.000 1.051 166 L CA -0.201 54.649 54.840 0.017 0.000 0.824 166 L CB 0.686 42.734 42.059 -0.018 0.000 1.206 166 L HN 0.754 nan 8.230 nan 0.000 0.429 167 A N 7.327 130.102 122.820 -0.074 0.000 2.404 167 A HA 0.568 4.899 4.320 0.018 0.000 0.273 167 A C -0.158 177.259 177.584 -0.278 0.000 1.144 167 A CA -0.263 51.578 52.037 -0.326 0.000 0.806 167 A CB -0.428 18.395 19.000 -0.295 0.000 1.080 167 A HN 0.823 nan 8.150 nan 0.000 0.509 168 I N -0.195 120.178 120.570 -0.329 0.000 2.934 168 I HA 0.446 4.627 4.170 0.018 0.000 0.306 168 I C 0.086 176.090 176.117 -0.188 0.000 1.110 168 I CA -0.972 60.170 61.300 -0.263 0.000 1.019 168 I CB 1.674 39.508 38.000 -0.277 0.000 1.227 168 I HN 0.715 nan 8.210 nan 0.000 0.434 169 H N 4.509 123.494 119.070 -0.141 0.000 2.928 169 H HA 0.071 4.638 4.556 0.018 0.000 0.338 169 H C 0.635 175.923 175.328 -0.067 0.000 1.047 169 H CA 0.791 56.789 56.048 -0.082 0.000 1.435 169 H CB 1.559 31.323 29.762 0.003 0.000 1.428 169 H HN 0.863 nan 8.280 nan 0.000 0.590 170 K N 3.643 123.705 120.400 -0.563 0.000 2.281 170 K HA -0.181 4.150 4.320 0.018 0.000 0.203 170 K C 0.603 177.130 176.600 -0.122 0.000 1.046 170 K CA 1.761 57.833 56.287 -0.360 0.000 0.938 170 K CB -0.137 32.056 32.500 -0.513 0.000 0.737 170 K HN 0.695 nan 8.250 nan 0.000 0.458 171 H N -0.981 118.254 119.070 0.275 0.000 2.551 171 H HA 0.093 4.661 4.556 0.020 0.000 0.271 171 H C -0.165 175.290 175.328 0.211 0.000 0.984 171 H CA -0.533 55.662 56.048 0.245 0.000 1.164 171 H CB 0.161 30.081 29.762 0.263 0.000 1.437 171 H HN 0.296 nan 8.280 nan 0.000 0.550 172 H N 1.337 120.550 119.070 0.239 0.000 2.871 172 H HA -0.092 4.477 4.556 0.022 0.000 0.355 172 H C 1.839 177.216 175.328 0.080 0.000 1.092 172 H CA 0.079 56.212 56.048 0.143 0.000 1.420 172 H CB 0.654 30.455 29.762 0.066 0.000 1.400 172 H HN 0.368 nan 8.280 nan 0.000 0.604 173 H N 4.440 123.334 119.070 -0.292 0.000 2.456 173 H HA -0.115 4.453 4.556 0.020 0.000 0.296 173 H C 1.415 176.761 175.328 0.031 0.000 1.079 173 H CA 1.419 57.394 56.048 -0.122 0.000 1.322 173 H CB -0.223 29.435 29.762 -0.174 0.000 1.388 173 H HN 0.611 nan 8.280 nan 0.000 0.538 174 L N 2.035 123.114 121.223 -0.239 0.000 2.622 174 L HA -0.126 4.225 4.340 0.018 0.000 0.233 174 L C 1.949 178.892 176.870 0.121 0.000 1.156 174 L CA 0.764 55.663 54.840 0.099 0.000 0.866 174 L CB -0.547 41.617 42.059 0.175 0.000 0.980 174 L HN 0.327 nan 8.230 nan 0.000 0.448 175 N N 0.956 119.692 118.700 0.060 0.000 2.430 175 N HA -0.291 4.460 4.740 0.018 0.000 0.186 175 N C 1.648 177.128 175.510 -0.050 0.000 1.032 175 N CA 1.473 54.539 53.050 0.026 0.000 0.893 175 N CB -0.557 37.955 38.487 0.041 0.000 0.957 175 N HN 0.628 nan 8.380 nan 0.000 0.442 176 Q N -1.068 118.623 119.800 -0.181 0.000 2.439 176 Q HA -0.072 4.279 4.340 0.018 0.000 0.211 176 Q C 0.114 175.828 176.000 -0.477 0.000 0.978 176 Q CA 0.844 56.433 55.803 -0.357 0.000 0.897 176 Q CB -0.420 28.023 28.738 -0.492 0.000 0.956 176 Q HN 0.390 nan 8.270 nan 0.000 0.483 177 F N -0.012 119.950 119.950 0.020 0.000 2.647 177 F HA 0.496 5.034 4.527 0.018 0.000 0.300 177 F C 1.764 177.566 175.800 0.003 0.000 1.106 177 F CA -0.261 57.747 58.000 0.012 0.000 1.313 177 F CB 0.127 39.133 39.000 0.010 0.000 1.007 177 F HN 0.140 nan 8.300 nan 0.000 0.536 178 A N 0.523 123.406 122.820 0.105 0.000 1.902 178 A HA -0.029 4.302 4.320 0.018 0.000 0.217 178 A C 2.379 180.001 177.584 0.065 0.000 1.181 178 A CA 1.750 53.829 52.037 0.070 0.000 0.623 178 A CB -0.830 18.189 19.000 0.031 0.000 0.818 178 A HN 0.299 nan 8.150 nan 0.000 0.443 179 A N -1.234 121.621 122.820 0.058 0.000 2.206 179 A HA 0.223 4.554 4.320 0.018 0.000 0.211 179 A C 1.894 179.516 177.584 0.062 0.000 1.158 179 A CA 2.013 54.079 52.037 0.049 0.000 0.761 179 A CB -0.510 18.510 19.000 0.034 0.000 0.801 179 A HN 0.717 nan 8.150 nan 0.000 0.473 180 T N -5.458 109.151 114.554 0.093 0.000 3.425 180 T HA 0.555 4.916 4.350 0.018 0.000 0.225 180 T C 0.780 175.513 174.700 0.055 0.000 0.992 180 T CA 0.918 63.069 62.100 0.085 0.000 1.174 180 T CB 0.370 69.314 68.868 0.126 0.000 1.240 180 T HN 1.734 nan 8.240 nan 0.000 0.350 181 G N 0.450 109.297 108.800 0.078 0.000 2.361 181 G HA2 0.446 4.417 3.960 0.018 0.000 0.305 181 G HA3 0.446 4.417 3.960 0.018 0.000 0.305 181 G C -1.332 173.486 174.900 -0.137 0.000 1.367 181 G CA -0.264 44.822 45.100 -0.023 0.000 0.951 181 G HN 1.460 nan 8.290 nan 0.000 0.615 182 V N -2.617 117.160 119.914 -0.228 0.000 3.074 182 V HA 0.925 5.056 4.120 0.018 0.000 0.314 182 V C -0.282 175.615 176.094 -0.329 0.000 1.117 182 V CA -1.228 60.865 62.300 -0.344 0.000 1.014 182 V CB 1.694 33.322 31.823 -0.325 0.000 1.057 182 V HN 1.005 nan 8.190 nan 0.000 0.438 183 H N 0.875 119.827 119.070 -0.196 0.000 2.502 183 H HA 0.594 5.162 4.556 0.020 0.000 0.338 183 H C 0.899 176.156 175.328 -0.119 0.000 1.155 183 H CA -0.389 55.575 56.048 -0.140 0.000 1.237 183 H CB 1.835 31.529 29.762 -0.114 0.000 1.534 183 H HN 0.648 nan 8.280 nan 0.000 0.523 184 L N 0.786 122.002 121.223 -0.011 0.000 2.129 184 L HA -0.247 4.104 4.340 0.018 0.000 0.212 184 L C 2.285 179.226 176.870 0.117 0.000 1.087 184 L CA 1.610 56.418 54.840 -0.052 0.000 0.757 184 L CB -0.526 41.318 42.059 -0.358 0.000 0.896 184 L HN 0.690 nan 8.230 nan 0.000 0.434 185 S N -0.525 115.224 115.700 0.082 0.000 2.400 185 S HA -0.277 4.204 4.470 0.018 0.000 0.232 185 S C 1.796 176.440 174.600 0.074 0.000 1.025 185 S CA 1.138 59.387 58.200 0.081 0.000 0.993 185 S CB -0.435 62.776 63.200 0.020 0.000 0.808 185 S HN 0.535 nan 8.310 nan 0.000 0.478 186 Q N 0.823 120.651 119.800 0.046 0.000 2.488 186 Q HA 0.197 4.548 4.340 0.018 0.000 0.211 186 Q C 1.675 177.717 176.000 0.069 0.000 0.967 186 Q CA 1.110 56.925 55.803 0.021 0.000 0.926 186 Q CB -0.330 28.349 28.738 -0.098 0.000 0.992 186 Q HN 0.959 nan 8.270 nan 0.000 0.506 187 I N -3.052 117.581 120.570 0.105 0.000 4.102 187 I HA 0.165 4.346 4.170 0.018 0.000 0.325 187 I C 1.310 177.488 176.117 0.101 0.000 1.471 187 I CA -0.189 61.184 61.300 0.122 0.000 1.133 187 I CB -0.043 38.027 38.000 0.117 0.000 1.184 187 I HN 0.027 nan 8.210 nan 0.000 0.451 188 I N -1.039 119.581 120.570 0.084 0.000 2.567 188 I HA -0.100 4.081 4.170 0.018 0.000 0.257 188 I C 0.800 176.873 176.117 -0.074 0.000 1.184 188 I CA 1.484 62.758 61.300 -0.044 0.000 1.451 188 I CB -0.413 37.580 38.000 -0.013 0.000 1.089 188 I HN 0.084 nan 8.210 nan 0.000 0.441 189 D N 0.731 121.131 120.400 0.000 0.000 2.395 189 D HA 0.117 4.768 4.640 0.018 0.000 0.213 189 D C 0.208 176.533 176.300 0.041 0.000 1.110 189 D CA 0.166 54.169 54.000 0.006 0.000 0.835 189 D CB 0.132 40.945 40.800 0.022 0.000 0.965 189 D HN 0.378 nan 8.370 nan 0.000 0.505 190 E N 1.791 122.031 120.200 0.066 0.000 2.316 190 E HA 0.171 4.532 4.350 0.018 0.000 0.275 190 E C -2.283 174.345 176.600 0.047 0.000 1.029 190 E CA -2.117 54.347 56.400 0.107 0.000 0.871 190 E CB 0.496 30.276 29.700 0.132 0.000 1.022 190 E HN -0.024 nan 8.360 nan 0.000 0.418 191 P HA -0.071 nan 4.420 nan 0.000 0.258 191 P C -0.219 177.096 177.300 0.025 0.000 1.187 191 P CA 0.748 63.868 63.100 0.034 0.000 0.767 191 P CB 0.085 31.817 31.700 0.052 0.000 0.770 192 M N 3.287 122.890 119.600 0.005 0.000 2.572 192 M HA 0.524 5.015 4.480 0.018 0.000 0.299 192 M C -1.921 174.399 176.300 0.033 0.000 1.205 192 M CA -1.008 54.300 55.300 0.015 0.000 0.876 192 M CB 1.956 34.559 32.600 0.005 0.000 1.728 192 M HN -0.060 nan 8.290 nan 0.000 0.458 193 L N 3.742 125.007 121.223 0.069 0.000 2.296 193 L HA 0.586 4.937 4.340 0.018 0.000 0.286 193 L C -0.967 176.006 176.870 0.173 0.000 1.023 193 L CA -0.733 54.171 54.840 0.107 0.000 0.812 193 L CB 1.622 43.746 42.059 0.109 0.000 1.223 193 L HN 0.733 nan 8.230 nan 0.000 0.421 194 L N 3.660 124.975 121.223 0.153 0.000 2.352 194 L HA 0.631 4.982 4.340 0.018 0.000 0.269 194 L C -0.802 176.225 176.870 0.261 0.000 1.034 194 L CA -0.824 54.109 54.840 0.156 0.000 0.806 194 L CB 1.656 43.749 42.059 0.056 0.000 1.244 194 L HN 0.523 nan 8.230 nan 0.000 0.447 195 Y N 0.488 120.898 120.300 0.183 0.000 2.677 195 Y HA 0.672 5.207 4.550 -0.025 0.000 0.334 195 Y C -3.176 172.873 175.900 0.248 0.000 1.196 195 Y CA -2.245 55.958 58.100 0.172 0.000 1.059 195 Y CB 0.743 39.286 38.460 0.139 0.000 1.315 195 Y HN 0.249 nan 8.280 nan 0.000 0.455 196 P HA 0.332 nan 4.420 nan 0.000 0.297 196 P C -0.964 176.437 177.300 0.168 0.000 1.307 196 P CA -0.533 62.745 63.100 0.297 0.000 0.773 196 P CB 1.830 33.688 31.700 0.263 0.000 1.265 197 V N 0.660 120.655 119.914 0.135 0.000 2.304 197 V HA 0.418 4.549 4.120 0.018 0.000 0.269 197 V C 0.539 176.679 176.094 0.075 0.000 1.036 197 V CA 0.346 62.700 62.300 0.090 0.000 0.840 197 V CB -0.352 31.516 31.823 0.076 0.000 1.036 197 V HN 0.874 nan 8.190 nan 0.000 0.466 198 S N 3.325 119.065 115.700 0.066 0.000 2.727 198 S HA 0.535 5.016 4.470 0.018 0.000 0.278 198 S C -0.835 173.790 174.600 0.041 0.000 1.186 198 S CA -0.964 57.267 58.200 0.051 0.000 0.836 198 S CB 1.476 64.711 63.200 0.059 0.000 1.186 198 S HN 0.444 nan 8.310 nan 0.000 0.499 199 Q N 1.479 121.297 119.800 0.029 0.000 2.269 199 Q HA 0.285 4.636 4.340 0.018 0.000 0.300 199 Q C -0.787 175.231 176.000 0.030 0.000 1.070 199 Q CA 1.110 56.926 55.803 0.023 0.000 0.957 199 Q CB 0.108 28.854 28.738 0.013 0.000 1.131 199 Q HN 0.533 nan 8.270 nan 0.000 0.377 200 K N 5.240 125.657 120.400 0.028 0.000 2.123 200 K HA 0.509 4.840 4.320 0.018 0.000 0.248 200 K C -2.210 174.406 176.600 0.025 0.000 0.969 200 K CA -2.014 54.291 56.287 0.031 0.000 0.882 200 K CB 0.767 33.284 32.500 0.028 0.000 1.080 200 K HN 0.590 nan 8.250 nan 0.000 0.441 201 P HA 0.000 nan 4.420 nan 0.000 0.268 201 P C -1.267 176.064 177.300 0.052 0.000 1.205 201 P CA -0.054 63.070 63.100 0.040 0.000 0.771 201 P CB 0.536 32.261 31.700 0.042 0.000 0.858 202 N N 1.261 120.000 118.700 0.066 0.000 3.439 202 N HA 0.155 4.906 4.740 0.018 0.000 0.343 202 N C 0.412 176.004 175.510 0.137 0.000 1.597 202 N CA -0.853 52.256 53.050 0.098 0.000 0.733 202 N CB -0.387 38.156 38.487 0.095 0.000 1.973 202 N HN 0.146 nan 8.380 nan 0.000 0.646 203 F N 0.654 120.600 119.950 -0.006 0.000 2.126 203 F HA 0.087 4.688 4.527 0.124 0.000 0.299 203 F C 2.255 178.036 175.800 -0.032 0.000 1.096 203 F CA 2.181 60.172 58.000 -0.016 0.000 1.255 203 F CB -0.685 38.215 39.000 -0.166 0.000 0.997 203 F HN 0.634 nan 8.300 nan 0.000 0.479 204 A N -0.319 122.462 122.820 -0.064 0.000 1.908 204 A HA -0.240 4.091 4.320 0.018 0.000 0.218 204 A C 2.267 179.793 177.584 -0.097 0.000 1.181 204 A CA 2.563 54.530 52.037 -0.118 0.000 0.627 204 A CB -1.620 17.363 19.000 -0.027 0.000 0.818 204 A HN 0.531 nan 8.150 nan 0.000 0.445 205 T N -3.353 111.183 114.554 -0.030 0.000 2.821 205 T HA -0.139 4.223 4.350 0.018 0.000 0.267 205 T C 1.707 176.399 174.700 -0.013 0.000 1.046 205 T CA 1.415 63.510 62.100 -0.010 0.000 1.139 205 T CB -0.501 68.383 68.868 0.026 0.000 0.871 205 T HN 0.356 nan 8.240 nan 0.000 0.454 206 F N 2.526 122.370 119.950 -0.176 0.000 2.102 206 F HA 0.035 4.588 4.527 0.043 0.000 0.298 206 F C 1.955 177.600 175.800 -0.258 0.000 1.105 206 F CA 0.677 58.551 58.000 -0.210 0.000 1.239 206 F CB -0.543 38.304 39.000 -0.254 0.000 0.991 206 F HN 0.025 nan 8.300 nan 0.000 0.474 207 I N 0.742 120.949 120.570 -0.606 0.000 2.163 207 I HA -0.315 3.866 4.170 0.018 0.000 0.243 207 I C 2.380 178.354 176.117 -0.239 0.000 1.085 207 I CA 1.511 62.461 61.300 -0.585 0.000 1.347 207 I CB -1.658 36.085 38.000 -0.428 0.000 1.044 207 I HN 0.353 nan 8.210 nan 0.000 0.408 208 Q N 0.420 120.162 119.800 -0.097 0.000 2.135 208 Q HA -0.199 4.152 4.340 0.018 0.000 0.204 208 Q C 2.339 178.332 176.000 -0.011 0.000 0.981 208 Q CA 2.203 58.025 55.803 0.031 0.000 0.856 208 Q CB -0.228 28.502 28.738 -0.013 0.000 0.902 208 Q HN 0.641 nan 8.270 nan 0.000 0.425 209 S N 0.411 116.038 115.700 -0.122 0.000 2.423 209 S HA -0.087 4.394 4.470 0.018 0.000 0.231 209 S C 1.921 176.409 174.600 -0.187 0.000 1.014 209 S CA 0.626 58.757 58.200 -0.115 0.000 0.965 209 S CB -0.354 62.802 63.200 -0.073 0.000 0.785 209 S HN 0.297 nan 8.310 nan 0.000 0.495 210 L N -0.699 120.295 121.223 -0.381 0.000 2.093 210 L HA 0.015 4.366 4.340 0.018 0.000 0.208 210 L C 2.446 179.108 176.870 -0.346 0.000 1.085 210 L CA 1.325 55.899 54.840 -0.443 0.000 0.755 210 L CB -0.659 40.979 42.059 -0.702 0.000 0.904 210 L HN 0.254 nan 8.230 nan 0.000 0.435 211 F N 0.237 120.080 119.950 -0.180 0.000 2.102 211 F HA -0.196 4.342 4.527 0.017 0.000 0.298 211 F C 2.719 178.467 175.800 -0.088 0.000 1.105 211 F CA 1.668 59.598 58.000 -0.117 0.000 1.239 211 F CB -1.114 37.822 39.000 -0.107 0.000 0.991 211 F HN -0.028 nan 8.300 nan 0.000 0.474 212 T N -0.039 114.570 114.554 0.091 0.000 2.708 212 T HA -0.234 4.127 4.350 0.018 0.000 0.266 212 T C 1.807 176.512 174.700 0.007 0.000 1.037 212 T CA 1.696 63.819 62.100 0.038 0.000 1.146 212 T CB -0.548 68.329 68.868 0.015 0.000 0.865 212 T HN 0.527 nan 8.240 nan 0.000 0.435 213 E N 1.264 121.451 120.200 -0.022 0.000 2.204 213 E HA -0.080 4.281 4.350 0.018 0.000 0.195 213 E C 1.663 178.249 176.600 -0.022 0.000 0.990 213 E CA 0.925 57.310 56.400 -0.025 0.000 0.821 213 E CB -0.527 29.149 29.700 -0.040 0.000 0.750 213 E HN 0.431 nan 8.360 nan 0.000 0.477 214 L N 0.504 121.711 121.223 -0.025 0.000 2.611 214 L HA 0.253 4.604 4.340 0.018 0.000 0.229 214 L C 1.222 178.097 176.870 0.009 0.000 1.137 214 L CA 0.267 55.098 54.840 -0.016 0.000 0.901 214 L CB -0.008 42.031 42.059 -0.034 0.000 1.098 214 L HN 0.454 nan 8.230 nan 0.000 0.456 215 G N 0.785 109.594 108.800 0.016 0.000 2.179 215 G HA2 -0.288 3.683 3.960 0.018 0.000 0.257 215 G HA3 -0.288 3.683 3.960 0.018 0.000 0.257 215 G C 0.064 174.985 174.900 0.035 0.000 1.010 215 G CA 0.117 45.229 45.100 0.019 0.000 0.736 215 G HN 0.280 nan 8.290 nan 0.000 0.513 216 L N -0.319 120.948 121.223 0.073 0.000 2.325 216 L HA 0.708 5.059 4.340 0.018 0.000 0.278 216 L C 0.171 177.081 176.870 0.066 0.000 1.023 216 L CA -1.311 53.590 54.840 0.102 0.000 0.811 216 L CB 2.167 44.363 42.059 0.229 0.000 1.249 216 L HN -0.081 nan 8.230 nan 0.000 0.431 217 V N 2.721 122.627 119.914 -0.013 0.000 2.349 217 V HA 0.303 4.434 4.120 0.018 0.000 0.284 217 V C -2.236 173.745 176.094 -0.188 0.000 1.014 217 V CA -1.676 60.572 62.300 -0.086 0.000 0.826 217 V CB 1.302 33.092 31.823 -0.056 0.000 1.009 217 V HN 0.600 nan 8.190 nan 0.000 0.431 218 P HA 0.127 nan 4.420 nan 0.000 0.267 218 P C 0.875 178.041 177.300 -0.223 0.000 1.209 218 P CA 0.124 62.964 63.100 -0.432 0.000 0.763 218 P CB 0.853 32.134 31.700 -0.699 0.000 0.816 219 S N 2.403 118.010 115.700 -0.154 0.000 2.478 219 S HA 0.015 4.496 4.470 0.018 0.000 0.222 219 S C 0.647 175.204 174.600 -0.072 0.000 1.008 219 S CA 0.326 58.472 58.200 -0.090 0.000 0.928 219 S CB -0.096 63.069 63.200 -0.059 0.000 0.781 219 S HN 0.441 nan 8.310 nan 0.000 0.518 220 K N 0.897 121.250 120.400 -0.079 0.000 2.656 220 K HA 0.532 4.863 4.320 0.018 0.000 0.241 220 K C -1.777 174.788 176.600 -0.059 0.000 0.967 220 K CA -0.559 55.698 56.287 -0.051 0.000 0.946 220 K CB 0.830 33.315 32.500 -0.024 0.000 1.164 220 K HN 0.241 nan 8.250 nan 0.000 0.459 221 L N 3.000 124.191 121.223 -0.054 0.000 2.346 221 L HA 0.553 4.904 4.340 0.018 0.000 0.276 221 L C -0.603 176.260 176.870 -0.011 0.000 1.006 221 L CA -0.859 53.956 54.840 -0.043 0.000 0.817 221 L CB 2.374 44.396 42.059 -0.063 0.000 1.272 221 L HN 0.582 nan 8.230 nan 0.000 0.421 222 T N 1.217 115.777 114.554 0.010 0.000 2.879 222 T HA 0.278 4.639 4.350 0.018 0.000 0.290 222 T C -0.660 174.069 174.700 0.048 0.000 0.993 222 T CA -0.697 61.418 62.100 0.025 0.000 0.975 222 T CB 1.601 70.486 68.868 0.028 0.000 0.981 222 T HN 0.446 nan 8.240 nan 0.000 0.439 223 E N 2.940 123.170 120.200 0.049 0.000 2.259 223 E HA 0.334 4.695 4.350 0.018 0.000 0.281 223 E C -0.279 176.373 176.600 0.087 0.000 1.037 223 E CA -0.542 55.901 56.400 0.072 0.000 0.854 223 E CB 0.797 30.532 29.700 0.058 0.000 1.051 223 E HN 0.331 nan 8.360 nan 0.000 0.409 224 I N 3.097 123.744 120.570 0.127 0.000 2.493 224 I HA 0.152 4.333 4.170 0.018 0.000 0.298 224 I C 1.611 177.817 176.117 0.148 0.000 0.998 224 I CA -0.577 60.795 61.300 0.120 0.000 1.137 224 I CB 1.575 39.644 38.000 0.115 0.000 1.310 224 I HN 0.618 nan 8.210 nan 0.000 0.445 225 R N 2.790 123.355 120.500 0.108 0.000 2.153 225 R HA 0.149 4.500 4.340 0.018 0.000 0.218 225 R C -0.367 176.012 176.300 0.133 0.000 1.072 225 R CA 0.731 56.896 56.100 0.109 0.000 0.990 225 R CB 0.324 30.669 30.300 0.074 0.000 0.889 225 R HN 0.538 nan 8.270 nan 0.000 0.452 226 E N 0.106 120.376 120.200 0.116 0.000 2.390 226 E HA 0.131 4.492 4.350 0.018 0.000 0.277 226 E C 0.195 176.776 176.600 -0.032 0.000 0.939 226 E CA -0.608 55.853 56.400 0.102 0.000 0.769 226 E CB 1.754 31.503 29.700 0.080 0.000 1.251 226 E HN -0.001 nan 8.360 nan 0.000 0.450 227 I N 0.997 121.447 120.570 -0.200 0.000 2.264 227 I HA -0.382 3.799 4.170 0.018 0.000 0.248 227 I C 2.202 178.110 176.117 -0.347 0.000 1.111 227 I CA 1.751 62.645 61.300 -0.677 0.000 1.382 227 I CB 0.265 37.783 38.000 -0.803 0.000 1.060 227 I HN 0.462 nan 8.210 nan 0.000 0.418 228 Q N 0.567 120.281 119.800 -0.144 0.000 2.061 228 Q HA -0.219 4.132 4.340 0.018 0.000 0.204 228 Q C 2.066 178.028 176.000 -0.063 0.000 0.984 228 Q CA 1.966 57.724 55.803 -0.075 0.000 0.846 228 Q CB -0.326 28.450 28.738 0.064 0.000 0.902 228 Q HN 0.438 nan 8.270 nan 0.000 0.421 229 L N -0.180 121.022 121.223 -0.035 0.000 2.017 229 L HA -0.123 4.228 4.340 0.018 0.000 0.208 229 L C 2.327 179.179 176.870 -0.031 0.000 1.073 229 L CA 1.866 56.696 54.840 -0.015 0.000 0.745 229 L CB -1.875 40.191 42.059 0.013 0.000 0.894 229 L HN 0.386 nan 8.230 nan 0.000 0.432 230 A N -0.003 122.780 122.820 -0.062 0.000 1.883 230 A HA -0.202 4.129 4.320 0.018 0.000 0.217 230 A C 2.352 179.898 177.584 -0.063 0.000 1.186 230 A CA 1.550 53.558 52.037 -0.048 0.000 0.624 230 A CB -0.722 18.232 19.000 -0.076 0.000 0.822 230 A HN 0.392 nan 8.150 nan 0.000 0.444 231 L N -0.816 120.337 121.223 -0.116 0.000 2.093 231 L HA -0.112 4.239 4.340 0.018 0.000 0.208 231 L C 2.833 179.670 176.870 -0.055 0.000 1.085 231 L CA 1.006 55.790 54.840 -0.093 0.000 0.755 231 L CB -0.863 41.128 42.059 -0.115 0.000 0.904 231 L HN 0.508 nan 8.230 nan 0.000 0.435 232 G N 0.155 108.930 108.800 -0.043 0.000 2.442 232 G HA2 -0.209 3.762 3.960 0.018 0.000 0.219 232 G HA3 -0.209 3.762 3.960 0.018 0.000 0.219 232 G C 1.633 176.532 174.900 -0.001 0.000 1.141 232 G CA 0.542 45.633 45.100 -0.016 0.000 0.763 232 G HN 0.236 nan 8.290 nan 0.000 0.554 233 L N 0.111 121.333 121.223 -0.003 0.000 2.109 233 L HA -0.031 4.320 4.340 0.018 0.000 0.207 233 L C 2.971 179.849 176.870 0.013 0.000 1.086 233 L CA 0.178 55.023 54.840 0.009 0.000 0.760 233 L CB -0.440 41.627 42.059 0.013 0.000 0.910 233 L HN 0.069 nan 8.230 nan 0.000 0.437 234 V N 0.491 120.405 119.914 0.001 0.000 2.252 234 V HA -0.363 3.768 4.120 0.018 0.000 0.249 234 V C 2.818 178.941 176.094 0.048 0.000 1.056 234 V CA 2.033 64.334 62.300 0.001 0.000 1.022 234 V CB -1.005 30.788 31.823 -0.049 0.000 0.641 234 V HN 0.511 nan 8.190 nan 0.000 0.445 235 A N -0.139 122.708 122.820 0.044 0.000 1.978 235 A HA -0.139 4.192 4.320 0.018 0.000 0.220 235 A C 2.274 179.942 177.584 0.140 0.000 1.170 235 A CA 2.105 54.214 52.037 0.120 0.000 0.636 235 A CB -0.681 18.346 19.000 0.045 0.000 0.810 235 A HN 0.651 nan 8.150 nan 0.000 0.448 236 A N -2.037 120.819 122.820 0.060 0.000 2.206 236 A HA 0.397 4.728 4.320 0.018 0.000 0.211 236 A C 1.738 179.323 177.584 0.000 0.000 1.158 236 A CA 1.285 53.340 52.037 0.030 0.000 0.761 236 A CB -0.812 18.200 19.000 0.020 0.000 0.801 236 A HN 1.950 nan 8.150 nan 0.000 0.473 237 G N -0.943 107.858 108.800 0.003 0.000 2.131 237 G HA2 -0.165 3.806 3.960 0.018 0.000 0.201 237 G HA3 -0.165 3.806 3.960 0.018 0.000 0.201 237 G C 0.391 175.300 174.900 0.016 0.000 1.000 237 G CA 0.366 45.454 45.100 -0.019 0.000 0.680 237 G HN 0.353 nan 8.290 nan 0.000 0.514 238 E N -0.044 120.169 120.200 0.023 0.000 2.435 238 E HA 0.361 4.722 4.350 0.018 0.000 0.195 238 E C 1.569 178.190 176.600 0.034 0.000 1.029 238 E CA 1.386 57.801 56.400 0.026 0.000 0.865 238 E CB 0.579 30.293 29.700 0.022 0.000 0.833 238 E HN 1.502 nan 8.360 nan 0.000 0.510 239 G N -0.058 108.762 108.800 0.033 0.000 2.334 239 G HA2 0.075 4.046 3.960 0.018 0.000 0.249 239 G HA3 0.075 4.046 3.960 0.018 0.000 0.249 239 G C -0.967 173.905 174.900 -0.046 0.000 1.327 239 G CA -0.339 44.776 45.100 0.024 0.000 0.979 239 G HN 0.166 nan 8.290 nan 0.000 0.471 240 V N -2.863 117.010 119.914 -0.068 0.000 3.019 240 V HA 0.881 5.012 4.120 0.018 0.000 0.317 240 V C -0.119 175.966 176.094 -0.015 0.000 1.094 240 V CA -0.521 61.710 62.300 -0.116 0.000 1.000 240 V CB 1.396 33.108 31.823 -0.185 0.000 1.060 240 V HN 1.960 nan 8.190 nan 0.000 0.443 241 C N 4.002 123.306 119.300 0.006 0.000 2.705 241 C HA 0.606 5.077 4.460 0.018 0.000 0.369 241 C C -0.388 174.699 174.990 0.161 0.000 1.069 241 C CA -0.489 58.596 59.018 0.112 0.000 1.260 241 C CB -0.354 27.455 27.740 0.115 0.000 1.764 241 C HN 0.948 nan 8.230 nan 0.000 0.469 242 I N 6.440 127.142 120.570 0.220 0.000 2.533 242 I HA 0.431 4.612 4.170 0.018 0.000 0.284 242 I C 0.387 176.777 176.117 0.455 0.000 1.109 242 I CA 0.513 61.959 61.300 0.243 0.000 1.412 242 I CB 0.793 38.888 38.000 0.157 0.000 1.396 242 I HN 0.613 nan 8.210 nan 0.000 0.543 243 V N 4.765 124.913 119.914 0.391 0.000 3.114 243 V HA 0.691 4.822 4.120 0.018 0.000 0.308 243 V C -2.804 173.465 176.094 0.292 0.000 1.168 243 V CA -2.291 60.254 62.300 0.408 0.000 1.015 243 V CB 1.789 33.765 31.823 0.255 0.000 1.050 243 V HN 0.433 nan 8.190 nan 0.000 0.433 244 P HA 0.332 nan 4.420 nan 0.000 0.274 244 P C 0.766 178.086 177.300 0.033 0.000 1.246 244 P CA 0.351 63.525 63.100 0.124 0.000 0.795 244 P CB 1.315 33.056 31.700 0.068 0.000 1.006 245 A N 2.058 124.888 122.820 0.017 0.000 1.948 245 A HA -0.230 4.101 4.320 0.018 0.000 0.220 245 A C 2.199 179.721 177.584 -0.103 0.000 1.177 245 A CA 2.660 54.672 52.037 -0.042 0.000 0.636 245 A CB -1.971 17.027 19.000 -0.003 0.000 0.815 245 A HN 0.675 nan 8.150 nan 0.000 0.449 246 S N 0.091 115.753 115.700 -0.063 0.000 2.419 246 S HA 0.013 4.494 4.470 0.018 0.000 0.235 246 S C 1.926 176.430 174.600 -0.160 0.000 1.019 246 S CA 1.226 59.372 58.200 -0.091 0.000 0.982 246 S CB -0.684 62.494 63.200 -0.038 0.000 0.789 246 S HN 1.013 nan 8.310 nan 0.000 0.490 247 A N 1.752 124.463 122.820 -0.182 0.000 2.125 247 A HA 0.171 4.502 4.320 0.018 0.000 0.219 247 A C 2.157 179.496 177.584 -0.408 0.000 1.156 247 A CA 1.168 53.053 52.037 -0.253 0.000 0.671 247 A CB -0.846 18.069 19.000 -0.142 0.000 0.794 247 A HN 0.615 nan 8.150 nan 0.000 0.459 248 M N -0.421 118.818 119.600 -0.602 0.000 2.446 248 M HA -0.114 4.377 4.480 0.018 0.000 0.263 248 M C 0.339 176.339 176.300 -0.500 0.000 1.066 248 M CA 1.024 55.719 55.300 -1.008 0.000 1.087 248 M CB -0.278 31.856 32.600 -0.776 0.000 1.406 248 M HN 0.205 nan 8.290 nan 0.000 0.459 249 D N -0.043 120.177 120.400 -0.300 0.000 2.369 249 D HA 0.135 4.786 4.640 0.018 0.000 0.211 249 D C 1.554 177.775 176.300 -0.131 0.000 1.077 249 D CA 0.172 54.072 54.000 -0.167 0.000 0.842 249 D CB 0.066 40.800 40.800 -0.110 0.000 0.947 249 D HN 0.330 nan 8.370 nan 0.000 0.509 250 I N 0.330 120.780 120.570 -0.201 0.000 2.361 250 I HA -0.144 4.037 4.170 0.018 0.000 0.251 250 I C 1.354 177.414 176.117 -0.095 0.000 1.133 250 I CA 1.441 62.596 61.300 -0.241 0.000 1.413 250 I CB 0.180 37.929 38.000 -0.419 0.000 1.073 250 I HN 0.227 nan 8.210 nan 0.000 0.424 251 G N 0.162 108.929 108.800 -0.056 0.000 2.148 251 G HA2 -0.197 3.774 3.960 0.018 0.000 0.203 251 G HA3 -0.197 3.774 3.960 0.018 0.000 0.203 251 G C 0.158 175.054 174.900 -0.007 0.000 0.993 251 G CA 0.079 45.168 45.100 -0.018 0.000 0.661 251 G HN 0.208 nan 8.290 nan 0.000 0.518 252 V N 1.654 121.565 119.914 -0.006 0.000 2.470 252 V HA 0.306 4.437 4.120 0.018 0.000 0.276 252 V C 1.028 177.118 176.094 -0.007 0.000 1.040 252 V CA 0.045 62.340 62.300 -0.008 0.000 1.008 252 V CB 1.133 32.943 31.823 -0.021 0.000 0.990 252 V HN 0.351 nan 8.190 nan 0.000 0.477 253 K N 3.981 124.371 120.400 -0.018 0.000 2.168 253 K HA 0.313 4.644 4.320 0.018 0.000 0.258 253 K C 0.678 177.231 176.600 -0.079 0.000 1.010 253 K CA -0.360 55.907 56.287 -0.034 0.000 0.929 253 K CB 0.195 32.681 32.500 -0.023 0.000 0.998 253 K HN 0.745 nan 8.250 nan 0.000 0.479 254 N N -0.051 118.572 118.700 -0.129 0.000 2.829 254 N HA -0.183 4.568 4.740 0.018 0.000 0.250 254 N C -1.034 174.230 175.510 -0.410 0.000 1.090 254 N CA 0.761 53.648 53.050 -0.271 0.000 0.781 254 N CB -1.362 36.977 38.487 -0.247 0.000 1.124 254 N HN 0.398 nan 8.380 nan 0.000 0.559 255 L N 0.599 121.656 121.223 -0.277 0.000 2.334 255 L HA 0.643 4.994 4.340 0.018 0.000 0.270 255 L C 0.467 177.150 176.870 -0.312 0.000 1.018 255 L CA -0.737 53.893 54.840 -0.350 0.000 0.811 255 L CB 1.550 43.365 42.059 -0.406 0.000 1.271 255 L HN -0.074 nan 8.230 nan 0.000 0.443 256 L N 1.107 122.105 121.223 -0.374 0.000 2.354 256 L HA 0.466 4.817 4.340 0.018 0.000 0.269 256 L C -1.491 175.137 176.870 -0.402 0.000 1.005 256 L CA -0.644 54.055 54.840 -0.235 0.000 0.819 256 L CB 2.130 44.114 42.059 -0.126 0.000 1.311 256 L HN 0.378 nan 8.230 nan 0.000 0.423 257 Y N 2.965 123.238 120.300 -0.045 0.000 2.388 257 Y HA 0.402 4.963 4.550 0.019 0.000 0.328 257 Y C -0.112 175.774 175.900 -0.024 0.000 0.963 257 Y CA -0.817 57.261 58.100 -0.036 0.000 1.240 257 Y CB 1.125 39.561 38.460 -0.039 0.000 1.118 257 Y HN 0.209 nan 8.280 nan 0.000 0.484 258 I N 5.831 126.442 120.570 0.069 0.000 2.325 258 I HA 0.246 4.427 4.170 0.018 0.000 0.291 258 I C -2.406 173.725 176.117 0.024 0.000 1.019 258 I CA -3.237 58.091 61.300 0.047 0.000 1.302 258 I CB 0.812 38.833 38.000 0.034 0.000 1.401 258 I HN 0.302 nan 8.210 nan 0.000 0.485 259 P HA 0.162 nan 4.420 nan 0.000 0.264 259 P C -0.230 177.009 177.300 -0.102 0.000 1.193 259 P CA 0.178 63.252 63.100 -0.044 0.000 0.763 259 P CB 0.450 32.126 31.700 -0.041 0.000 0.810 260 I N 4.155 124.639 120.570 -0.143 0.000 2.325 260 I HA 0.123 4.304 4.170 0.018 0.000 0.291 260 I C 1.359 177.316 176.117 -0.267 0.000 1.019 260 I CA -0.243 60.936 61.300 -0.201 0.000 1.302 260 I CB 0.807 38.697 38.000 -0.182 0.000 1.401 260 I HN 0.276 nan 8.210 nan 0.000 0.485 261 L N 4.309 125.314 121.223 -0.364 0.000 2.567 261 L HA 0.127 4.478 4.340 0.018 0.000 0.225 261 L C 0.123 176.829 176.870 -0.274 0.000 1.119 261 L CA 0.036 54.641 54.840 -0.393 0.000 0.871 261 L CB -0.385 41.293 42.059 -0.635 0.000 1.036 261 L HN 0.585 nan 8.230 nan 0.000 0.459 262 D N 0.377 120.662 120.400 -0.193 0.000 2.423 262 D HA -0.054 4.597 4.640 0.018 0.000 0.238 262 D C 0.829 177.148 176.300 0.032 0.000 1.142 262 D CA 0.106 54.109 54.000 0.005 0.000 0.884 262 D CB 0.717 41.509 40.800 -0.013 0.000 1.199 262 D HN -0.060 nan 8.370 nan 0.000 0.438 263 D N 0.805 121.262 120.400 0.094 0.000 2.133 263 D HA -0.149 4.502 4.640 0.018 0.000 0.195 263 D C 0.796 177.229 176.300 0.221 0.000 0.997 263 D CA 1.142 55.233 54.000 0.153 0.000 0.840 263 D CB -0.020 40.837 40.800 0.095 0.000 0.947 263 D HN 0.398 nan 8.370 nan 0.000 0.452 264 D N -0.334 120.143 120.400 0.128 0.000 2.340 264 D HA 0.104 4.755 4.640 0.018 0.000 0.220 264 D C 0.351 176.751 176.300 0.167 0.000 1.039 264 D CA 0.108 54.197 54.000 0.150 0.000 0.866 264 D CB -0.037 40.795 40.800 0.054 0.000 0.913 264 D HN 0.046 nan 8.370 nan 0.000 0.523 265 A N 0.818 123.669 122.820 0.051 0.000 3.118 265 A HA 0.293 4.624 4.320 0.018 0.000 0.256 265 A C -0.746 176.646 177.584 -0.320 0.000 1.667 265 A CA -0.151 51.800 52.037 -0.144 0.000 1.338 265 A CB -0.885 17.954 19.000 -0.269 0.000 1.127 265 A HN 0.046 nan 8.150 nan 0.000 0.634 266 Y N -1.064 119.321 120.300 0.141 0.000 2.553 266 Y HA 0.578 5.131 4.550 0.006 0.000 0.347 266 Y C 0.342 176.341 175.900 0.164 0.000 1.019 266 Y CA -0.745 57.424 58.100 0.116 0.000 1.032 266 Y CB 2.156 40.635 38.460 0.032 0.000 1.284 266 Y HN 0.196 nan 8.280 nan 0.000 0.466 267 S N 4.209 120.054 115.700 0.243 0.000 2.552 267 S HA 0.544 5.025 4.470 0.018 0.000 0.314 267 S C -3.000 171.622 174.600 0.037 0.000 1.099 267 S CA -1.844 56.408 58.200 0.086 0.000 1.070 267 S CB 0.935 64.285 63.200 0.250 0.000 0.998 267 S HN 0.320 nan 8.310 nan 0.000 0.474 268 P HA 0.376 nan 4.420 nan 0.000 0.278 268 P C -0.889 176.440 177.300 0.048 0.000 1.238 268 P CA -0.494 62.605 63.100 -0.003 0.000 0.794 268 P CB 0.677 32.357 31.700 -0.033 0.000 0.955 269 I N 2.035 122.674 120.570 0.115 0.000 2.312 269 I HA 0.241 4.422 4.170 0.018 0.000 0.290 269 I C 0.767 176.980 176.117 0.160 0.000 1.008 269 I CA -0.179 61.227 61.300 0.176 0.000 1.226 269 I CB 1.123 39.288 38.000 0.274 0.000 1.371 269 I HN 0.371 nan 8.210 nan 0.000 0.468 270 S N 6.708 122.477 115.700 0.116 0.000 2.599 270 S HA 0.752 5.233 4.470 0.018 0.000 0.294 270 S C -0.994 173.590 174.600 -0.028 0.000 1.094 270 S CA -0.870 57.358 58.200 0.046 0.000 0.931 270 S CB 2.424 65.625 63.200 0.003 0.000 1.093 270 S HN 0.436 nan 8.310 nan 0.000 0.488 271 L N 2.022 123.162 121.223 -0.138 0.000 2.313 271 L HA 0.848 5.199 4.340 0.018 0.000 0.283 271 L C -0.287 176.439 176.870 -0.240 0.000 1.013 271 L CA -0.465 54.151 54.840 -0.372 0.000 0.816 271 L CB 1.043 42.840 42.059 -0.438 0.000 1.236 271 L HN 1.057 nan 8.230 nan 0.000 0.419 272 A N 5.286 127.960 122.820 -0.244 0.000 2.330 272 A HA 0.829 5.160 4.320 0.018 0.000 0.327 272 A C -0.865 176.631 177.584 -0.147 0.000 1.155 272 A CA -0.111 51.837 52.037 -0.149 0.000 0.803 272 A CB 1.290 20.227 19.000 -0.104 0.000 1.208 272 A HN 1.165 nan 8.150 nan 0.000 0.477 273 V N -0.017 119.837 119.914 -0.101 0.000 3.130 273 V HA 0.667 4.798 4.120 0.018 0.000 0.310 273 V C -0.278 175.777 176.094 -0.064 0.000 1.158 273 V CA -1.430 60.826 62.300 -0.073 0.000 1.029 273 V CB 1.486 33.278 31.823 -0.050 0.000 1.057 273 V HN 0.926 nan 8.190 nan 0.000 0.436 274 R N 1.540 122.006 120.500 -0.056 0.000 2.570 274 R HA 0.193 4.544 4.340 0.018 0.000 0.277 274 R C 1.204 177.444 176.300 -0.102 0.000 1.039 274 R CA 0.692 56.753 56.100 -0.065 0.000 1.065 274 R CB 0.013 30.279 30.300 -0.056 0.000 0.964 274 R HN 0.870 nan 8.270 nan 0.000 0.428 275 N N 2.192 120.842 118.700 -0.082 0.000 2.137 275 N HA -0.223 4.528 4.740 0.018 0.000 0.190 275 N C 1.583 176.991 175.510 -0.169 0.000 1.017 275 N CA 1.677 54.675 53.050 -0.086 0.000 0.859 275 N CB -0.032 38.434 38.487 -0.036 0.000 1.002 275 N HN 0.608 nan 8.380 nan 0.000 0.428 276 M N -0.668 118.836 119.600 -0.160 0.000 2.618 276 M HA 0.144 4.635 4.480 0.018 0.000 0.240 276 M C -0.332 175.704 176.300 -0.440 0.000 1.123 276 M CA 0.618 55.805 55.300 -0.188 0.000 1.060 276 M CB 0.207 32.782 32.600 -0.041 0.000 1.535 276 M HN -0.181 nan 8.290 nan 0.000 0.507 277 D N 1.923 122.050 120.400 -0.455 0.000 2.295 277 D HA 0.137 4.788 4.640 0.018 0.000 0.248 277 D C -0.852 175.073 176.300 -0.625 0.000 1.154 277 D CA 0.036 53.809 54.000 -0.378 0.000 0.857 277 D CB 0.517 41.230 40.800 -0.145 0.000 1.117 277 D HN 0.421 nan 8.370 nan 0.000 0.468 278 H N 0.858 119.876 119.070 -0.087 0.000 2.587 278 H HA 0.279 4.847 4.556 0.020 0.000 0.245 278 H C 0.045 175.264 175.328 -0.181 0.000 1.238 278 H CA -0.553 55.430 56.048 -0.107 0.000 0.963 278 H CB 0.476 30.197 29.762 -0.069 0.000 1.904 278 H HN 0.074 nan 8.280 nan 0.000 0.584 279 S N 1.493 117.021 115.700 -0.287 0.000 2.593 279 S HA -0.069 4.412 4.470 0.018 0.000 0.269 279 S C 1.447 175.775 174.600 -0.454 0.000 1.334 279 S CA -0.494 57.401 58.200 -0.508 0.000 1.015 279 S CB 0.611 63.090 63.200 -1.201 0.000 0.912 279 S HN 0.729 nan 8.310 nan 0.000 0.541 280 N N 2.196 120.714 118.700 -0.304 0.000 2.192 280 N HA -0.263 4.488 4.740 0.018 0.000 0.188 280 N C 1.366 176.855 175.510 -0.035 0.000 1.013 280 N CA 2.126 55.103 53.050 -0.123 0.000 0.863 280 N CB -1.025 37.442 38.487 -0.033 0.000 0.990 280 N HN 0.900 nan 8.380 nan 0.000 0.430 281 Y N -0.882 119.492 120.300 0.124 0.000 2.421 281 Y HA 0.231 4.792 4.550 0.019 0.000 0.292 281 Y C 2.140 178.128 175.900 0.147 0.000 1.136 281 Y CA 0.023 58.249 58.100 0.211 0.000 1.255 281 Y CB -0.452 38.120 38.460 0.188 0.000 0.991 281 Y HN -0.037 nan 8.280 nan 0.000 0.552 282 I N 1.968 122.633 120.570 0.158 0.000 2.133 282 I HA -0.138 4.043 4.170 0.018 0.000 0.238 282 I C -0.247 175.933 176.117 0.105 0.000 1.074 282 I CA 0.835 62.221 61.300 0.142 0.000 1.342 282 I CB -1.667 36.350 38.000 0.028 0.000 1.053 282 I HN 0.126 nan 8.210 nan 0.000 0.404 283 P HA -0.169 nan 4.420 nan 0.000 0.218 283 P C 1.312 178.672 177.300 0.099 0.000 1.148 283 P CA 1.612 64.748 63.100 0.060 0.000 0.822 283 P CB -0.080 31.639 31.700 0.032 0.000 0.784 284 K N -0.679 119.817 120.400 0.160 0.000 2.002 284 K HA -0.136 4.195 4.320 0.018 0.000 0.209 284 K C 2.195 178.987 176.600 0.319 0.000 1.048 284 K CA 1.114 57.529 56.287 0.212 0.000 0.930 284 K CB -0.750 31.909 32.500 0.266 0.000 0.714 284 K HN 0.037 nan 8.250 nan 0.000 0.438 285 I N 1.490 122.298 120.570 0.398 0.000 2.286 285 I HA -0.215 3.966 4.170 0.018 0.000 0.248 285 I C 1.751 177.968 176.117 0.166 0.000 1.115 285 I CA 1.295 62.773 61.300 0.296 0.000 1.392 285 I CB -0.055 38.004 38.000 0.098 0.000 1.065 285 I HN 0.120 nan 8.210 nan 0.000 0.418 286 L N -0.069 121.218 121.223 0.105 0.000 2.083 286 L HA -0.165 4.186 4.340 0.018 0.000 0.209 286 L C 2.617 179.492 176.870 0.010 0.000 1.083 286 L CA 1.191 56.050 54.840 0.032 0.000 0.752 286 L CB -0.919 41.148 42.059 0.014 0.000 0.899 286 L HN 0.286 nan 8.230 nan 0.000 0.433 287 A N -0.823 122.024 122.820 0.044 0.000 1.933 287 A HA -0.214 4.117 4.320 0.018 0.000 0.218 287 A C 2.388 179.988 177.584 0.027 0.000 1.175 287 A CA 1.790 53.844 52.037 0.028 0.000 0.628 287 A CB -1.027 17.994 19.000 0.036 0.000 0.814 287 A HN 0.532 nan 8.150 nan 0.000 0.444 288 C N -1.430 117.911 119.300 0.069 0.000 2.446 288 C HA -0.023 4.448 4.460 0.018 0.000 0.277 288 C C 2.701 177.695 174.990 0.007 0.000 1.275 288 C CA 0.807 59.868 59.018 0.073 0.000 1.727 288 C CB -1.228 26.610 27.740 0.164 0.000 2.010 288 C HN 0.458 nan 8.230 nan 0.000 0.486 289 V N 0.952 120.833 119.914 -0.055 0.000 2.231 289 V HA -0.320 3.811 4.120 0.018 0.000 0.248 289 V C 2.712 178.566 176.094 -0.401 0.000 1.054 289 V CA 2.277 64.410 62.300 -0.278 0.000 1.015 289 V CB -0.891 30.734 31.823 -0.331 0.000 0.638 289 V HN 0.589 nan 8.190 nan 0.000 0.444 290 Q N -0.155 119.499 119.800 -0.243 0.000 2.096 290 Q HA -0.296 4.055 4.340 0.018 0.000 0.204 290 Q C 2.308 178.304 176.000 -0.007 0.000 0.982 290 Q CA 2.485 58.206 55.803 -0.136 0.000 0.850 290 Q CB -0.116 28.586 28.738 -0.061 0.000 0.901 290 Q HN 0.805 nan 8.270 nan 0.000 0.422 291 E N -0.818 119.386 120.200 0.008 0.000 2.051 291 E HA -0.144 4.217 4.350 0.018 0.000 0.192 291 E C 2.063 178.718 176.600 0.091 0.000 0.991 291 E CA 1.470 57.896 56.400 0.044 0.000 0.799 291 E CB 0.094 29.815 29.700 0.036 0.000 0.748 291 E HN 0.203 nan 8.360 nan 0.000 0.449 292 V N 0.541 120.531 119.914 0.126 0.000 2.358 292 V HA -0.217 3.914 4.120 0.018 0.000 0.246 292 V C 2.044 178.346 176.094 0.347 0.000 1.047 292 V CA 1.506 63.941 62.300 0.224 0.000 1.035 292 V CB -0.616 31.330 31.823 0.206 0.000 0.658 292 V HN 0.295 nan 8.190 nan 0.000 0.452 293 F N 1.057 121.012 119.950 0.008 0.000 2.126 293 F HA -0.177 4.353 4.527 0.004 0.000 0.299 293 F C 2.459 178.264 175.800 0.008 0.000 1.096 293 F CA 1.175 59.163 58.000 -0.022 0.000 1.255 293 F CB -1.405 37.572 39.000 -0.037 0.000 0.997 293 F HN 0.130 nan 8.300 nan 0.000 0.479 294 A N -0.803 122.136 122.820 0.197 0.000 1.898 294 A HA -0.165 4.166 4.320 0.018 0.000 0.216 294 A C 2.267 179.805 177.584 -0.077 0.000 1.181 294 A CA 2.134 54.212 52.037 0.067 0.000 0.620 294 A CB -1.312 17.721 19.000 0.055 0.000 0.819 294 A HN 0.341 nan 8.150 nan 0.000 0.442 295 T N -0.716 113.813 114.554 -0.041 0.000 2.803 295 T HA -0.136 4.225 4.350 0.018 0.000 0.269 295 T C 1.476 175.975 174.700 -0.334 0.000 1.052 295 T CA 1.442 63.441 62.100 -0.169 0.000 1.136 295 T CB -0.438 68.395 68.868 -0.057 0.000 0.864 295 T HN 0.631 nan 8.240 nan 0.000 0.467 296 H N -0.037 118.919 119.070 -0.189 0.000 2.539 296 H HA 0.082 4.655 4.556 0.029 0.000 0.269 296 H C 0.119 175.395 175.328 -0.087 0.000 0.980 296 H CA 0.271 56.230 56.048 -0.147 0.000 1.152 296 H CB 0.221 29.915 29.762 -0.113 0.000 1.407 296 H HN 0.438 nan 8.280 nan 0.000 0.564 297 H N -0.794 118.317 119.070 0.069 0.000 2.770 297 H HA -0.134 4.433 4.556 0.018 0.000 0.309 297 H C -0.121 175.223 175.328 0.026 0.000 1.206 297 H CA 0.754 56.826 56.048 0.039 0.000 1.147 297 H CB -2.192 27.579 29.762 0.016 0.000 1.422 297 H HN 0.383 nan 8.280 nan 0.000 0.420 298 I N 0.440 121.058 120.570 0.081 0.000 2.545 298 I HA 0.297 4.478 4.170 0.018 0.000 0.292 298 I C 0.840 176.982 176.117 0.040 0.000 1.040 298 I CA -0.782 60.510 61.300 -0.013 0.000 1.068 298 I CB 2.539 40.401 38.000 -0.231 0.000 1.251 298 I HN -0.020 nan 8.210 nan 0.000 0.424 299 R N 6.672 127.216 120.500 0.074 0.000 2.308 299 R HA 0.452 4.803 4.340 0.018 0.000 0.305 299 R C -2.298 174.151 176.300 0.248 0.000 1.053 299 R CA -1.148 55.041 56.100 0.148 0.000 0.957 299 R CB 1.029 31.401 30.300 0.121 0.000 1.022 299 R HN 0.340 nan 8.270 nan 0.000 0.461 300 P HA 0.208 nan 4.420 nan 0.000 0.312 300 P C -1.067 176.370 177.300 0.228 0.000 1.308 300 P CA -0.383 62.957 63.100 0.400 0.000 0.743 300 P CB 0.541 32.384 31.700 0.240 0.000 1.364 301 L N -2.637 118.689 121.223 0.172 0.000 2.559 301 L HA 0.528 4.879 4.340 0.018 0.000 0.276 301 L C -0.386 176.520 176.870 0.060 0.000 1.457 301 L CA -0.087 54.812 54.840 0.099 0.000 0.708 301 L CB -0.800 41.311 42.059 0.088 0.000 0.987 301 L HN 0.085 nan 8.230 nan 0.000 0.518 302 I N -1.004 119.591 120.570 0.041 0.000 2.797 302 I HA 0.428 4.609 4.170 0.018 0.000 0.307 302 I C 1.113 177.238 176.117 0.013 0.000 1.033 302 I CA -0.628 60.681 61.300 0.015 0.000 1.071 302 I CB 2.191 40.185 38.000 -0.011 0.000 1.255 302 I HN 0.237 nan 8.210 nan 0.000 0.445 303 E N 1.408 121.613 120.200 0.008 0.000 2.171 303 E HA -0.155 4.206 4.350 0.018 0.000 0.197 303 E C 0.736 177.341 176.600 0.008 0.000 0.997 303 E CA 1.130 57.535 56.400 0.008 0.000 0.810 303 E CB -0.014 29.689 29.700 0.005 0.000 0.738 303 E HN 0.627 nan 8.360 nan 0.000 0.467 304 S N 0.000 115.703 115.700 0.005 0.000 2.498 304 S HA 0.000 4.481 4.470 0.018 0.000 0.327 304 S CA 0.000 58.203 58.200 0.005 0.000 1.107 304 S CB 0.000 63.206 63.200 0.010 0.000 0.593 304 S HN 0.000 nan 8.310 nan 0.000 0.517