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_B 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 0.000 174.636 174.600 0.060 0.000 1.055 89 S CA 0.000 58.226 58.200 0.043 0.000 1.107 89 S CB 0.000 63.219 63.200 0.032 0.000 0.593 90 Q N 1.698 121.548 119.800 0.084 0.000 2.306 90 Q HA 0.599 4.938 4.340 -0.002 0.000 0.241 90 Q C -0.432 175.644 176.000 0.127 0.000 0.948 90 Q CA -0.237 55.631 55.803 0.109 0.000 0.886 90 Q CB 1.264 30.089 28.738 0.146 0.000 1.227 90 Q HN 0.759 nan 8.270 nan 0.000 0.457 91 T N 3.480 118.106 114.554 0.119 0.000 2.779 91 T HA 0.494 4.843 4.350 -0.002 0.000 0.280 91 T C -1.532 173.205 174.700 0.061 0.000 0.987 91 T CA -0.782 61.397 62.100 0.132 0.000 0.966 91 T CB 0.773 69.723 68.868 0.136 0.000 0.933 91 T HN 0.463 nan 8.240 nan 0.000 0.442 92 L N 5.810 127.037 121.223 0.007 0.000 2.325 92 L HA 0.617 4.956 4.340 -0.002 0.000 0.281 92 L C -0.373 176.427 176.870 -0.117 0.000 1.004 92 L CA -0.383 54.367 54.840 -0.150 0.000 0.823 92 L CB 1.199 43.126 42.059 -0.221 0.000 1.236 92 L HN 0.654 nan 8.230 nan 0.000 0.415 93 R N 6.440 126.869 120.500 -0.120 0.000 2.255 93 R HA 0.594 4.932 4.340 -0.002 0.000 0.326 93 R C -1.046 175.209 176.300 -0.076 0.000 0.986 93 R CA -0.457 55.606 56.100 -0.062 0.000 0.847 93 R CB 1.170 31.453 30.300 -0.028 0.000 1.111 93 R HN 0.609 nan 8.270 nan 0.000 0.452 94 I N 2.043 122.601 120.570 -0.020 0.000 2.382 94 I HA 0.276 4.445 4.170 -0.002 0.000 0.286 94 I C 0.713 176.905 176.117 0.125 0.000 1.002 94 I CA -0.704 60.622 61.300 0.044 0.000 1.135 94 I CB 1.991 40.039 38.000 0.080 0.000 1.288 94 I HN 0.632 nan 8.210 nan 0.000 0.448 95 G N 5.863 114.715 108.800 0.087 0.000 2.390 95 G HA2 0.462 4.421 3.960 -0.002 0.000 0.270 95 G HA3 0.462 4.421 3.960 -0.002 0.000 0.270 95 G C -1.136 173.870 174.900 0.177 0.000 1.211 95 G CA -0.083 45.048 45.100 0.052 0.000 0.842 95 G HN 0.651 nan 8.290 nan 0.000 0.519 96 Y N -0.044 120.286 120.300 0.049 0.000 2.562 96 Y HA 0.680 5.228 4.550 -0.003 0.000 0.345 96 Y C -0.443 175.464 175.900 0.012 0.000 1.045 96 Y CA -1.855 56.274 58.100 0.049 0.000 1.028 96 Y CB 1.330 39.790 38.460 -0.000 0.000 1.297 96 Y HN 0.663 nan 8.280 nan 0.000 0.463 97 V N 0.379 120.364 119.914 0.119 0.000 2.539 97 V HA 0.433 4.551 4.120 -0.002 0.000 0.292 97 V C 1.048 177.235 176.094 0.156 0.000 1.045 97 V CA 0.045 62.371 62.300 0.043 0.000 0.945 97 V CB 1.107 32.942 31.823 0.019 0.000 0.993 97 V HN 1.227 nan 8.190 nan 0.000 0.464 98 S N 2.338 118.108 115.700 0.117 0.000 2.402 98 S HA -0.213 4.256 4.470 -0.002 0.000 0.233 98 S C 1.779 176.356 174.600 -0.039 0.000 1.030 98 S CA 1.690 59.966 58.200 0.128 0.000 1.003 98 S CB -1.063 62.205 63.200 0.113 0.000 0.813 98 S HN 1.681 nan 8.310 nan 0.000 0.477 99 S N 1.172 116.809 115.700 -0.104 0.000 2.595 99 S HA 0.195 4.664 4.470 -0.002 0.000 0.235 99 S C 1.454 175.603 174.600 -0.751 0.000 0.974 99 S CA 0.456 58.440 58.200 -0.361 0.000 0.942 99 S CB -0.665 62.428 63.200 -0.179 0.000 0.766 99 S HN 0.592 nan 8.310 nan 0.000 0.536 100 L N -0.071 120.894 121.223 -0.431 0.000 2.590 100 L HA 0.351 4.690 4.340 -0.002 0.000 0.227 100 L C 1.887 178.516 176.870 -0.402 0.000 1.099 100 L CA 0.133 54.739 54.840 -0.390 0.000 0.872 100 L CB -0.169 41.792 42.059 -0.163 0.000 1.088 100 L HN 0.300 nan 8.230 nan 0.000 0.479 101 L N -0.374 120.634 121.223 -0.359 0.000 2.395 101 L HA -0.144 4.195 4.340 -0.002 0.000 0.218 101 L C 2.073 178.839 176.870 -0.175 0.000 1.130 101 L CA 1.014 55.701 54.840 -0.255 0.000 0.826 101 L CB -0.291 41.659 42.059 -0.181 0.000 0.941 101 L HN 0.433 nan 8.230 nan 0.000 0.451 102 Y N -2.101 118.134 120.300 -0.109 0.000 2.466 102 Y HA 0.507 5.056 4.550 -0.002 0.000 0.272 102 Y C 1.171 176.989 175.900 -0.136 0.000 1.169 102 Y CA -0.396 57.635 58.100 -0.115 0.000 1.285 102 Y CB -0.466 37.931 38.460 -0.106 0.000 1.078 102 Y HN -0.087 nan 8.280 nan 0.000 0.523 103 G N 0.627 109.319 108.800 -0.179 0.000 3.039 103 G HA2 0.273 4.232 3.960 -0.002 0.000 0.159 103 G HA3 0.273 4.232 3.960 -0.002 0.000 0.159 103 G C 0.308 175.059 174.900 -0.250 0.000 1.284 103 G CA -0.758 44.233 45.100 -0.181 0.000 0.996 103 G HN 0.217 nan 8.290 nan 0.000 0.592 104 L N 0.081 121.110 121.223 -0.324 0.000 2.478 104 L HA 0.063 4.402 4.340 -0.002 0.000 0.223 104 L C 2.638 179.351 176.870 -0.261 0.000 1.140 104 L CA 0.021 54.636 54.840 -0.376 0.000 0.842 104 L CB -0.251 41.482 42.059 -0.543 0.000 0.953 104 L HN 0.318 nan 8.230 nan 0.000 0.452 105 L N 1.252 122.316 121.223 -0.264 0.000 2.012 105 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 105 L C -0.403 176.290 176.870 -0.294 0.000 1.073 105 L CA 2.221 56.861 54.840 -0.334 0.000 0.748 105 L CB -1.452 40.365 42.059 -0.403 0.000 0.891 105 L HN 0.074 nan 8.230 nan 0.000 0.431 106 P HA -0.234 nan 4.420 nan 0.000 0.216 106 P C 1.477 178.728 177.300 -0.080 0.000 1.153 106 P CA 1.782 64.779 63.100 -0.172 0.000 0.858 106 P CB -0.028 31.577 31.700 -0.158 0.000 0.789 107 E N -0.551 119.599 120.200 -0.083 0.000 2.110 107 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 107 E C 1.938 178.563 176.600 0.040 0.000 0.988 107 E CA 0.907 57.303 56.400 -0.008 0.000 0.804 107 E CB -0.494 29.192 29.700 -0.023 0.000 0.745 107 E HN 0.137 nan 8.360 nan 0.000 0.458 108 I N 0.746 121.298 120.570 -0.030 0.000 2.142 108 I HA -0.303 3.866 4.170 -0.002 0.000 0.240 108 I C 2.385 178.514 176.117 0.020 0.000 1.078 108 I CA 1.084 62.381 61.300 -0.005 0.000 1.343 108 I CB -0.219 37.732 38.000 -0.083 0.000 1.046 108 I HN 0.198 nan 8.210 nan 0.000 0.405 109 I N -0.471 120.059 120.570 -0.068 0.000 2.208 109 I HA -0.355 3.814 4.170 -0.002 0.000 0.245 109 I C 2.600 178.769 176.117 0.088 0.000 1.097 109 I CA 1.677 62.961 61.300 -0.026 0.000 1.363 109 I CB -0.488 37.439 38.000 -0.121 0.000 1.051 109 I HN 0.212 nan 8.210 nan 0.000 0.413 110 Y N 1.112 121.403 120.300 -0.016 0.000 2.181 110 Y HA -0.297 4.253 4.550 -0.001 0.000 0.288 110 Y C 2.366 178.287 175.900 0.034 0.000 1.146 110 Y CA 1.632 59.732 58.100 0.001 0.000 1.164 110 Y CB -0.171 38.274 38.460 -0.026 0.000 0.982 110 Y HN 0.059 nan 8.280 nan 0.000 0.515 111 L N -0.463 120.867 121.223 0.178 0.000 2.017 111 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 111 L C 2.237 179.136 176.870 0.048 0.000 1.073 111 L CA 1.916 56.823 54.840 0.112 0.000 0.745 111 L CB -1.329 40.814 42.059 0.140 0.000 0.894 111 L HN 0.354 nan 8.230 nan 0.000 0.432 112 F N 1.010 120.941 119.950 -0.032 0.000 2.065 112 F HA -0.307 4.219 4.527 -0.002 0.000 0.298 112 F C 2.739 178.489 175.800 -0.083 0.000 1.112 112 F CA 2.388 60.370 58.000 -0.031 0.000 1.212 112 F CB -0.344 38.655 39.000 -0.002 0.000 0.975 112 F HN 0.236 nan 8.300 nan 0.000 0.476 113 R N 0.401 120.899 120.500 -0.004 0.000 2.092 113 R HA -0.197 4.142 4.340 -0.002 0.000 0.231 113 R C 2.275 178.404 176.300 -0.285 0.000 1.119 113 R CA 1.722 57.733 56.100 -0.148 0.000 0.970 113 R CB -1.123 29.105 30.300 -0.120 0.000 0.864 113 R HN 0.516 nan 8.270 nan 0.000 0.440 114 Q N 0.813 120.395 119.800 -0.363 0.000 2.084 114 Q HA -0.213 4.126 4.340 -0.002 0.000 0.202 114 Q C 1.881 177.758 176.000 -0.205 0.000 0.978 114 Q CA 1.989 57.607 55.803 -0.307 0.000 0.844 114 Q CB 0.037 28.604 28.738 -0.286 0.000 0.898 114 Q HN 0.639 nan 8.270 nan 0.000 0.426 115 Q N -0.454 119.218 119.800 -0.214 0.000 2.389 115 Q HA 0.048 4.386 4.340 -0.002 0.000 0.204 115 Q C -0.075 175.771 176.000 -0.256 0.000 0.944 115 Q CA 0.350 56.037 55.803 -0.193 0.000 0.908 115 Q CB 0.500 29.142 28.738 -0.161 0.000 1.002 115 Q HN 0.302 nan 8.270 nan 0.000 0.493 116 N N 0.597 119.081 118.700 -0.360 0.000 2.765 116 N HA 0.125 4.864 4.740 -0.002 0.000 0.277 116 N C -2.329 173.042 175.510 -0.232 0.000 1.750 116 N CA -0.813 52.021 53.050 -0.359 0.000 0.827 116 N CB 1.299 39.372 38.487 -0.689 0.000 1.200 116 N HN 0.085 nan 8.380 nan 0.000 0.494 117 P HA -0.134 nan 4.420 nan 0.000 0.226 117 P C 1.234 178.504 177.300 -0.050 0.000 1.153 117 P CA 1.071 64.113 63.100 -0.097 0.000 0.777 117 P CB 0.427 32.080 31.700 -0.079 0.000 0.794 118 E N 0.789 120.961 120.200 -0.046 0.000 2.274 118 E HA -0.088 4.260 4.350 -0.002 0.000 0.194 118 E C 0.755 177.373 176.600 0.029 0.000 0.996 118 E CA 0.400 56.797 56.400 -0.006 0.000 0.840 118 E CB -0.716 28.980 29.700 -0.006 0.000 0.772 118 E HN 0.318 nan 8.360 nan 0.000 0.491 119 I N 2.629 123.212 120.570 0.022 0.000 2.352 119 I HA 0.086 4.255 4.170 -0.002 0.000 0.290 119 I C 0.150 176.327 176.117 0.099 0.000 1.036 119 I CA -0.740 60.611 61.300 0.085 0.000 1.336 119 I CB 0.385 38.462 38.000 0.129 0.000 1.407 119 I HN 0.019 nan 8.210 nan 0.000 0.497 120 H N 7.475 126.567 119.070 0.038 0.000 2.742 120 H HA 0.321 4.876 4.556 -0.002 0.000 0.302 120 H C -0.649 174.701 175.328 0.037 0.000 1.069 120 H CA -0.270 55.795 56.048 0.029 0.000 1.446 120 H CB 0.541 30.315 29.762 0.021 0.000 1.462 120 H HN 0.325 nan 8.280 nan 0.000 0.499 121 I N 5.015 125.320 120.570 -0.441 0.000 2.336 121 I HA 0.182 4.351 4.170 -0.002 0.000 0.292 121 I C 0.224 176.126 176.117 -0.359 0.000 0.991 121 I CA -0.325 60.814 61.300 -0.268 0.000 1.227 121 I CB 1.183 39.105 38.000 -0.130 0.000 1.366 121 I HN 0.737 nan 8.210 nan 0.000 0.466 122 E N 7.004 127.114 120.200 -0.149 0.000 2.155 122 E HA 0.454 4.803 4.350 -0.002 0.000 0.264 122 E C -1.370 175.232 176.600 0.002 0.000 0.886 122 E CA -0.594 55.774 56.400 -0.052 0.000 0.752 122 E CB 1.358 31.079 29.700 0.035 0.000 1.133 122 E HN 0.480 nan 8.360 nan 0.000 0.414 123 L N 6.140 127.386 121.223 0.037 0.000 2.264 123 L HA 0.486 4.825 4.340 -0.002 0.000 0.289 123 L C -0.209 176.806 176.870 0.241 0.000 1.044 123 L CA -0.528 54.400 54.840 0.146 0.000 0.807 123 L CB 0.874 42.979 42.059 0.077 0.000 1.192 123 L HN 0.511 nan 8.230 nan 0.000 0.425 124 I N 2.979 123.682 120.570 0.222 0.000 2.447 124 I HA 0.196 4.364 4.170 -0.002 0.000 0.287 124 I C 0.124 176.037 176.117 -0.340 0.000 1.023 124 I CA -0.447 60.865 61.300 0.019 0.000 1.083 124 I CB 2.222 40.213 38.000 -0.015 0.000 1.245 124 I HN 0.610 nan 8.210 nan 0.000 0.434 125 E N 5.615 125.490 120.200 -0.543 0.000 2.299 125 E HA 0.163 4.512 4.350 -0.002 0.000 0.272 125 E C -1.399 174.934 176.600 -0.445 0.000 1.043 125 E CA -0.010 55.830 56.400 -0.932 0.000 0.895 125 E CB 0.921 30.300 29.700 -0.535 0.000 1.011 125 E HN 0.600 nan 8.360 nan 0.000 0.432 126 C N 4.759 123.815 119.300 -0.407 0.000 2.620 126 C HA 0.512 4.971 4.460 -0.002 0.000 0.356 126 C C 0.472 175.381 174.990 -0.136 0.000 1.082 126 C CA -0.333 58.567 59.018 -0.196 0.000 1.293 126 C CB -0.011 27.644 27.740 -0.141 0.000 1.836 126 C HN 0.901 nan 8.230 nan 0.000 0.453 127 G N 4.428 113.175 108.800 -0.088 0.000 2.391 127 G HA2 0.280 4.239 3.960 -0.002 0.000 0.234 127 G HA3 0.280 4.239 3.960 -0.002 0.000 0.234 127 G C 1.003 175.884 174.900 -0.031 0.000 1.284 127 G CA 0.671 45.744 45.100 -0.045 0.000 0.873 127 G HN 0.889 nan 8.290 nan 0.000 0.549 128 T N 1.993 116.540 114.554 -0.012 0.000 2.653 128 T HA -0.255 4.094 4.350 -0.002 0.000 0.268 128 T C 2.470 177.163 174.700 -0.012 0.000 1.035 128 T CA 2.221 64.317 62.100 -0.008 0.000 1.154 128 T CB -0.211 68.658 68.868 0.002 0.000 0.862 128 T HN 0.791 nan 8.240 nan 0.000 0.441 129 K N 1.418 121.814 120.400 -0.006 0.000 2.209 129 K HA -0.077 4.242 4.320 -0.002 0.000 0.204 129 K C 1.503 178.095 176.600 -0.014 0.000 1.048 129 K CA 1.706 57.989 56.287 -0.006 0.000 0.940 129 K CB -0.097 32.404 32.500 0.001 0.000 0.729 129 K HN 0.226 nan 8.250 nan 0.000 0.451 130 D N 0.568 120.956 120.400 -0.020 0.000 2.354 130 D HA -0.018 4.621 4.640 -0.002 0.000 0.209 130 D C 1.620 177.901 176.300 -0.031 0.000 1.015 130 D CA 0.406 54.391 54.000 -0.025 0.000 0.867 130 D CB 0.179 40.961 40.800 -0.031 0.000 0.933 130 D HN 0.386 nan 8.370 nan 0.000 0.520 131 Q N 0.274 120.054 119.800 -0.034 0.000 2.170 131 Q HA -0.081 4.258 4.340 -0.002 0.000 0.203 131 Q C 2.073 178.051 176.000 -0.037 0.000 0.976 131 Q CA 0.634 56.413 55.803 -0.039 0.000 0.858 131 Q CB 0.284 28.997 28.738 -0.041 0.000 0.907 131 Q HN 0.261 nan 8.270 nan 0.000 0.433 132 I N 1.364 121.916 120.570 -0.031 0.000 2.142 132 I HA -0.271 3.898 4.170 -0.002 0.000 0.240 132 I C 1.737 177.838 176.117 -0.026 0.000 1.078 132 I CA 1.344 62.627 61.300 -0.029 0.000 1.343 132 I CB -1.061 36.926 38.000 -0.022 0.000 1.046 132 I HN 0.276 nan 8.210 nan 0.000 0.405 133 N N 1.138 119.824 118.700 -0.022 0.000 2.188 133 N HA -0.068 4.671 4.740 -0.002 0.000 0.184 133 N C 1.930 177.428 175.510 -0.021 0.000 1.018 133 N CA 1.424 54.462 53.050 -0.019 0.000 0.858 133 N CB -0.285 38.192 38.487 -0.016 0.000 0.989 133 N HN 0.338 nan 8.380 nan 0.000 0.426 134 A N 1.395 124.201 122.820 -0.025 0.000 1.883 134 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 134 A C 2.383 179.952 177.584 -0.026 0.000 1.186 134 A CA 1.103 53.124 52.037 -0.026 0.000 0.624 134 A CB -0.853 18.128 19.000 -0.033 0.000 0.822 134 A HN 0.215 nan 8.150 nan 0.000 0.444 135 L N -0.832 120.372 121.223 -0.031 0.000 2.017 135 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 135 L C 2.634 179.490 176.870 -0.024 0.000 1.073 135 L CA 1.870 56.691 54.840 -0.031 0.000 0.745 135 L CB -0.426 41.608 42.059 -0.041 0.000 0.894 135 L HN 0.344 nan 8.230 nan 0.000 0.432 136 K N -0.228 120.158 120.400 -0.023 0.000 2.063 136 K HA -0.218 4.101 4.320 -0.002 0.000 0.208 136 K C 1.907 178.499 176.600 -0.014 0.000 1.048 136 K CA 1.458 57.734 56.287 -0.019 0.000 0.928 136 K CB -0.130 32.360 32.500 -0.017 0.000 0.713 136 K HN 0.419 nan 8.250 nan 0.000 0.442 137 Q N -0.688 119.104 119.800 -0.013 0.000 2.403 137 Q HA 0.073 4.412 4.340 -0.002 0.000 0.203 137 Q C 0.605 176.601 176.000 -0.007 0.000 0.932 137 Q CA 0.403 56.200 55.803 -0.009 0.000 0.945 137 Q CB 0.857 29.589 28.738 -0.009 0.000 1.045 137 Q HN 0.538 nan 8.270 nan 0.000 0.511 138 G N 1.556 110.351 108.800 -0.008 0.000 2.143 138 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.248 138 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.248 138 G C 0.718 175.616 174.900 -0.003 0.000 0.991 138 G CA 0.675 45.774 45.100 -0.002 0.000 0.689 138 G HN 0.317 nan 8.290 nan 0.000 0.522 139 K N -0.445 119.949 120.400 -0.009 0.000 2.243 139 K HA 0.366 4.685 4.320 -0.002 0.000 0.201 139 K C 1.431 178.022 176.600 -0.014 0.000 1.051 139 K CA 1.236 57.517 56.287 -0.009 0.000 0.970 139 K CB 0.210 32.703 32.500 -0.013 0.000 0.755 139 K HN 0.813 nan 8.250 nan 0.000 0.465 140 I N -3.470 117.087 120.570 -0.022 0.000 3.042 140 I HA 0.331 4.500 4.170 -0.002 0.000 0.310 140 I C -0.664 175.429 176.117 -0.039 0.000 1.117 140 I CA -0.862 60.419 61.300 -0.033 0.000 1.003 140 I CB 2.359 40.336 38.000 -0.037 0.000 1.228 140 I HN -0.238 nan 8.210 nan 0.000 0.443 141 D N 2.630 122.990 120.400 -0.068 0.000 2.422 141 D HA 0.325 4.964 4.640 -0.002 0.000 0.218 141 D C 0.122 176.371 176.300 -0.085 0.000 1.047 141 D CA 0.875 54.837 54.000 -0.065 0.000 0.885 141 D CB 1.214 41.927 40.800 -0.146 0.000 1.035 141 D HN 0.351 nan 8.370 nan 0.000 0.502 142 L N 0.593 121.732 121.223 -0.140 0.000 2.410 142 L HA 0.578 4.917 4.340 -0.002 0.000 0.270 142 L C -0.003 176.757 176.870 -0.183 0.000 0.983 142 L CA -0.930 53.788 54.840 -0.204 0.000 0.822 142 L CB 2.635 44.539 42.059 -0.257 0.000 1.285 142 L HN -0.178 nan 8.230 nan 0.000 0.409 143 G N 2.280 110.934 108.800 -0.244 0.000 2.522 143 G HA2 0.592 4.551 3.960 -0.002 0.000 0.318 143 G HA3 0.592 4.551 3.960 -0.002 0.000 0.318 143 G C -1.143 173.610 174.900 -0.244 0.000 1.192 143 G CA -0.221 44.785 45.100 -0.156 0.000 0.988 143 G HN 0.267 nan 8.290 nan 0.000 0.480 144 F N 2.499 122.443 119.950 -0.009 0.000 2.404 144 F HA 0.637 5.164 4.527 -0.001 0.000 0.358 144 F C 1.001 176.802 175.800 0.002 0.000 1.120 144 F CA 0.235 58.235 58.000 0.000 0.000 1.144 144 F CB 2.009 41.015 39.000 0.010 0.000 1.133 144 F HN 0.630 nan 8.300 nan 0.000 0.495 145 G N 2.663 111.544 108.800 0.135 0.000 2.846 145 G HA2 0.498 4.457 3.960 -0.002 0.000 0.299 145 G HA3 0.498 4.457 3.960 -0.002 0.000 0.299 145 G C -0.856 174.073 174.900 0.047 0.000 1.242 145 G CA -0.997 44.146 45.100 0.072 0.000 0.800 145 G HN 0.405 nan 8.290 nan 0.000 0.538 146 R N 0.015 120.522 120.500 0.012 0.000 3.220 146 R HA 0.277 4.616 4.340 -0.002 0.000 0.324 146 R C -0.715 175.561 176.300 -0.040 0.000 1.283 146 R CA -0.472 55.617 56.100 -0.018 0.000 1.387 146 R CB 0.698 30.973 30.300 -0.042 0.000 1.413 146 R HN 0.212 nan 8.270 nan 0.000 0.610 147 L N 1.500 122.713 121.223 -0.017 0.000 2.361 147 L HA 0.123 4.462 4.340 -0.002 0.000 0.278 147 L C 0.370 177.232 176.870 -0.014 0.000 1.113 147 L CA 0.691 55.520 54.840 -0.018 0.000 0.849 147 L CB 0.546 42.595 42.059 -0.017 0.000 1.155 147 L HN 0.142 nan 8.230 nan 0.000 0.452 148 K N 6.118 126.509 120.400 -0.015 0.000 2.699 148 K HA 0.387 4.706 4.320 -0.002 0.000 0.210 148 K C -0.862 175.743 176.600 0.008 0.000 1.076 148 K CA -0.019 56.269 56.287 0.002 0.000 1.109 148 K CB 0.195 32.697 32.500 0.003 0.000 0.862 148 K HN 0.514 nan 8.250 nan 0.000 0.470 149 I N 1.345 121.916 120.570 0.001 0.000 2.447 149 I HA 0.102 4.271 4.170 -0.002 0.000 0.287 149 I C 0.060 176.175 176.117 -0.004 0.000 1.023 149 I CA -0.803 60.498 61.300 0.000 0.000 1.083 149 I CB 2.117 40.115 38.000 -0.003 0.000 1.245 149 I HN 0.005 nan 8.210 nan 0.000 0.434 150 T N 1.054 115.607 114.554 -0.001 0.000 2.799 150 T HA 0.381 4.730 4.350 -0.002 0.000 0.286 150 T C -0.648 174.048 174.700 -0.007 0.000 0.973 150 T CA -0.745 61.352 62.100 -0.005 0.000 1.035 150 T CB 1.875 70.742 68.868 -0.001 0.000 0.932 150 T HN 0.481 nan 8.240 nan 0.000 0.469 151 D N 2.850 123.243 120.400 -0.012 0.000 2.362 151 D HA 0.329 4.968 4.640 -0.002 0.000 0.247 151 D C -1.784 174.508 176.300 -0.013 0.000 1.050 151 D CA -2.371 51.622 54.000 -0.012 0.000 0.839 151 D CB 2.619 43.410 40.800 -0.015 0.000 1.283 151 D HN 0.154 nan 8.370 nan 0.000 0.477 152 P HA -0.103 nan 4.420 nan 0.000 0.217 152 P C 0.755 178.047 177.300 -0.013 0.000 1.148 152 P CA 1.131 64.225 63.100 -0.009 0.000 0.828 152 P CB 0.241 31.937 31.700 -0.007 0.000 0.783 153 A N -1.756 121.054 122.820 -0.016 0.000 2.208 153 A HA 0.069 4.388 4.320 -0.002 0.000 0.209 153 A C 0.893 178.459 177.584 -0.030 0.000 1.161 153 A CA 0.585 52.609 52.037 -0.022 0.000 0.782 153 A CB -0.390 18.597 19.000 -0.021 0.000 0.816 153 A HN 0.040 nan 8.150 nan 0.000 0.477 154 I N -0.247 120.306 120.570 -0.029 0.000 2.474 154 I HA 0.329 4.498 4.170 -0.002 0.000 0.294 154 I C 0.211 176.306 176.117 -0.036 0.000 1.005 154 I CA -0.565 60.713 61.300 -0.037 0.000 1.113 154 I CB 1.471 39.449 38.000 -0.036 0.000 1.289 154 I HN 0.204 nan 8.210 nan 0.000 0.436 155 R N 5.913 126.387 120.500 -0.045 0.000 2.196 155 R HA 0.304 4.643 4.340 -0.002 0.000 0.340 155 R C -0.268 176.003 176.300 -0.048 0.000 1.043 155 R CA -0.524 55.552 56.100 -0.040 0.000 0.883 155 R CB 0.655 30.929 30.300 -0.042 0.000 1.078 155 R HN 0.599 nan 8.270 nan 0.000 0.462 156 R N 6.104 126.581 120.500 -0.038 0.000 2.229 156 R HA 0.277 4.616 4.340 -0.002 0.000 0.328 156 R C -0.837 175.441 176.300 -0.037 0.000 1.009 156 R CA -0.443 55.632 56.100 -0.042 0.000 0.864 156 R CB 0.649 30.933 30.300 -0.027 0.000 1.085 156 R HN 0.606 nan 8.270 nan 0.000 0.453 157 I N 5.495 126.034 120.570 -0.051 0.000 2.328 157 I HA 0.198 4.367 4.170 -0.002 0.000 0.287 157 I C -0.015 176.085 176.117 -0.028 0.000 1.012 157 I CA -0.808 60.467 61.300 -0.042 0.000 1.195 157 I CB 1.614 39.581 38.000 -0.056 0.000 1.350 157 I HN 0.481 nan 8.210 nan 0.000 0.464 158 M N 7.167 126.760 119.600 -0.012 0.000 2.193 158 M HA 0.235 4.714 4.480 -0.002 0.000 0.342 158 M C 0.242 176.542 176.300 0.000 0.000 1.413 158 M CA 0.464 55.769 55.300 0.009 0.000 1.191 158 M CB 0.344 32.954 32.600 0.018 0.000 1.633 158 M HN 0.574 nan 8.290 nan 0.000 0.458 159 L N 3.250 124.484 121.223 0.018 0.000 2.202 159 L HA 0.157 4.496 4.340 -0.002 0.000 0.205 159 L C 0.933 177.811 176.870 0.013 0.000 1.083 159 L CA 0.336 55.151 54.840 -0.042 0.000 0.790 159 L CB -0.211 41.840 42.059 -0.014 0.000 0.942 159 L HN 0.664 nan 8.230 nan 0.000 0.452 160 H N -0.411 118.669 119.070 0.017 0.000 3.068 160 H HA 0.297 4.851 4.556 -0.002 0.000 0.342 160 H C -1.312 174.085 175.328 0.114 0.000 1.284 160 H CA -0.776 55.334 56.048 0.102 0.000 1.181 160 H CB 1.916 31.870 29.762 0.320 0.000 1.898 160 H HN -0.107 nan 8.280 nan 0.000 0.540 161 K N 2.740 122.916 120.400 -0.373 0.000 2.339 161 K HA 0.151 4.470 4.320 -0.002 0.000 0.264 161 K C -0.771 175.541 176.600 -0.480 0.000 0.986 161 K CA -0.495 55.627 56.287 -0.276 0.000 0.866 161 K CB 2.229 34.524 32.500 -0.343 0.000 1.103 161 K HN 0.438 nan 8.250 nan 0.000 0.441 162 E N 3.211 123.318 120.200 -0.155 0.000 2.130 162 E HA 0.038 4.387 4.350 -0.002 0.000 0.284 162 E C -0.638 176.019 176.600 0.095 0.000 1.018 162 E CA -0.419 55.945 56.400 -0.059 0.000 0.817 162 E CB 0.763 30.509 29.700 0.077 0.000 1.078 162 E HN 0.339 nan 8.360 nan 0.000 0.396 163 Q N 3.262 123.106 119.800 0.073 0.000 2.361 163 Q HA 0.101 4.439 4.340 -0.002 0.000 0.276 163 Q C -0.192 175.890 176.000 0.138 0.000 1.022 163 Q CA 0.281 56.153 55.803 0.116 0.000 0.898 163 Q CB 0.847 29.630 28.738 0.076 0.000 1.246 163 Q HN 0.533 nan 8.270 nan 0.000 0.410 164 L N 2.608 123.926 121.223 0.158 0.000 2.399 164 L HA 0.420 4.759 4.340 -0.002 0.000 0.266 164 L C 0.143 177.091 176.870 0.129 0.000 1.114 164 L CA -0.523 54.421 54.840 0.173 0.000 0.804 164 L CB 0.531 42.706 42.059 0.192 0.000 1.146 164 L HN 0.420 nan 8.230 nan 0.000 0.451 165 K N 2.296 122.790 120.400 0.155 0.000 2.435 165 K HA 0.497 4.816 4.320 -0.002 0.000 0.251 165 K C -1.315 175.394 176.600 0.181 0.000 0.954 165 K CA -0.925 55.458 56.287 0.160 0.000 0.820 165 K CB 2.763 35.382 32.500 0.198 0.000 1.292 165 K HN 0.258 nan 8.250 nan 0.000 0.436 166 L N 1.867 123.174 121.223 0.140 0.000 2.259 166 L HA 0.369 4.708 4.340 -0.002 0.000 0.288 166 L C -0.451 176.453 176.870 0.056 0.000 1.051 166 L CA -0.145 54.755 54.840 0.100 0.000 0.824 166 L CB 0.703 42.792 42.059 0.051 0.000 1.206 166 L HN 0.773 nan 8.230 nan 0.000 0.429 167 A N 7.044 129.892 122.820 0.045 0.000 2.454 167 A HA 0.572 4.890 4.320 -0.002 0.000 0.260 167 A C -0.175 177.284 177.584 -0.207 0.000 1.106 167 A CA -0.211 51.715 52.037 -0.185 0.000 0.780 167 A CB -0.336 18.593 19.000 -0.118 0.000 1.044 167 A HN 0.827 nan 8.150 nan 0.000 0.498 168 I N -0.421 119.975 120.570 -0.291 0.000 2.934 168 I HA 0.436 4.605 4.170 -0.002 0.000 0.306 168 I C 0.134 176.127 176.117 -0.207 0.000 1.110 168 I CA -0.978 60.170 61.300 -0.255 0.000 1.019 168 I CB 1.622 39.483 38.000 -0.231 0.000 1.227 168 I HN 0.724 nan 8.210 nan 0.000 0.434 169 H N 4.338 123.297 119.070 -0.186 0.000 2.972 169 H HA 0.053 4.606 4.556 -0.004 0.000 0.343 169 H C 0.603 175.875 175.328 -0.093 0.000 1.054 169 H CA 1.019 57.000 56.048 -0.111 0.000 1.412 169 H CB 1.514 31.266 29.762 -0.016 0.000 1.385 169 H HN 0.873 nan 8.280 nan 0.000 0.600 170 K N 3.606 123.673 120.400 -0.555 0.000 2.280 170 K HA -0.147 4.172 4.320 -0.002 0.000 0.202 170 K C 0.613 177.150 176.600 -0.105 0.000 1.047 170 K CA 1.665 57.739 56.287 -0.355 0.000 0.942 170 K CB -0.067 32.126 32.500 -0.512 0.000 0.739 170 K HN 0.686 nan 8.250 nan 0.000 0.457 171 H N -0.978 118.270 119.070 0.297 0.000 2.586 171 H HA 0.116 4.671 4.556 -0.001 0.000 0.273 171 H C -0.278 175.180 175.328 0.217 0.000 0.997 171 H CA -0.620 55.574 56.048 0.243 0.000 1.177 171 H CB 0.163 30.068 29.762 0.239 0.000 1.471 171 H HN 0.271 nan 8.280 nan 0.000 0.538 172 H N 0.486 119.701 119.070 0.241 0.000 2.871 172 H HA -0.083 4.472 4.556 -0.002 0.000 0.355 172 H C 1.679 177.055 175.328 0.080 0.000 1.092 172 H CA 0.198 56.323 56.048 0.128 0.000 1.420 172 H CB 0.677 30.475 29.762 0.059 0.000 1.400 172 H HN 0.463 nan 8.280 nan 0.000 0.604 173 H N 2.560 121.506 119.070 -0.207 0.000 2.457 173 H HA -0.098 4.457 4.556 -0.002 0.000 0.297 173 H C 1.410 176.806 175.328 0.113 0.000 1.092 173 H CA 1.761 57.778 56.048 -0.053 0.000 1.309 173 H CB -0.247 29.445 29.762 -0.118 0.000 1.382 173 H HN 0.565 nan 8.280 nan 0.000 0.535 174 L N 1.392 122.512 121.223 -0.173 0.000 2.551 174 L HA -0.106 4.233 4.340 -0.002 0.000 0.228 174 L C 1.763 178.762 176.870 0.215 0.000 1.153 174 L CA 0.723 55.669 54.840 0.177 0.000 0.851 174 L CB -0.545 41.611 42.059 0.162 0.000 0.959 174 L HN 0.519 nan 8.230 nan 0.000 0.451 175 N N 0.693 119.464 118.700 0.118 0.000 2.519 175 N HA -0.276 4.463 4.740 -0.002 0.000 0.186 175 N C 1.623 177.138 175.510 0.009 0.000 1.062 175 N CA 1.340 54.436 53.050 0.077 0.000 0.910 175 N CB -0.482 38.051 38.487 0.078 0.000 0.958 175 N HN 0.604 nan 8.380 nan 0.000 0.445 176 Q N -0.818 118.921 119.800 -0.100 0.000 2.291 176 Q HA -0.115 4.224 4.340 -0.002 0.000 0.206 176 Q C 0.353 176.127 176.000 -0.377 0.000 0.976 176 Q CA 1.015 56.641 55.803 -0.296 0.000 0.875 176 Q CB -0.539 27.905 28.738 -0.490 0.000 0.927 176 Q HN 0.419 nan 8.270 nan 0.000 0.450 177 F N 0.339 120.321 119.950 0.053 0.000 2.660 177 F HA 0.455 4.981 4.527 -0.003 0.000 0.302 177 F C 1.968 177.793 175.800 0.042 0.000 1.103 177 F CA -0.070 57.961 58.000 0.051 0.000 1.340 177 F CB 0.068 39.101 39.000 0.055 0.000 1.048 177 F HN 0.124 nan 8.300 nan 0.000 0.551 178 A N 0.441 123.349 122.820 0.146 0.000 1.940 178 A HA -0.091 4.228 4.320 -0.002 0.000 0.219 178 A C 2.412 180.055 177.584 0.097 0.000 1.176 178 A CA 2.055 54.157 52.037 0.107 0.000 0.631 178 A CB -0.775 18.264 19.000 0.065 0.000 0.814 178 A HN 0.349 nan 8.150 nan 0.000 0.446 179 A N -2.173 120.700 122.820 0.087 0.000 1.887 179 A HA 0.067 4.386 4.320 -0.002 0.000 0.212 179 A C 2.334 179.975 177.584 0.095 0.000 1.198 179 A CA 1.990 54.073 52.037 0.076 0.000 0.628 179 A CB -0.898 18.135 19.000 0.055 0.000 0.847 179 A HN 0.440 nan 8.150 nan 0.000 0.449 180 T N -1.469 113.165 114.554 0.133 0.000 3.014 180 T HA 0.397 4.746 4.350 -0.002 0.000 0.263 180 T C 0.968 175.755 174.700 0.144 0.000 1.078 180 T CA 1.751 63.941 62.100 0.149 0.000 1.135 180 T CB -0.612 68.375 68.868 0.199 0.000 0.895 180 T HN 1.834 nan 8.240 nan 0.000 0.480 181 G N 0.329 109.230 108.800 0.167 0.000 2.746 181 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.685 181 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.685 181 G C -0.522 174.388 174.900 0.017 0.000 1.350 181 G CA -0.507 44.644 45.100 0.084 0.000 0.837 181 G HN 1.340 nan 8.290 nan 0.000 0.564 182 V N -2.782 117.065 119.914 -0.111 0.000 3.040 182 V HA 0.908 5.027 4.120 -0.002 0.000 0.312 182 V C -0.002 175.961 176.094 -0.218 0.000 1.115 182 V CA -1.245 60.911 62.300 -0.240 0.000 0.998 182 V CB 1.915 33.549 31.823 -0.316 0.000 1.042 182 V HN 1.112 nan 8.190 nan 0.000 0.433 183 H N 1.470 120.449 119.070 -0.152 0.000 2.483 183 H HA 0.590 5.145 4.556 -0.001 0.000 0.338 183 H C 0.893 176.171 175.328 -0.083 0.000 1.152 183 H CA -0.386 55.604 56.048 -0.096 0.000 1.264 183 H CB 1.731 31.450 29.762 -0.072 0.000 1.510 183 H HN 0.644 nan 8.280 nan 0.000 0.530 184 L N 0.664 121.900 121.223 0.023 0.000 2.191 184 L HA -0.193 4.145 4.340 -0.002 0.000 0.212 184 L C 2.095 179.055 176.870 0.151 0.000 1.103 184 L CA 1.488 56.334 54.840 0.011 0.000 0.769 184 L CB -0.424 41.477 42.059 -0.265 0.000 0.908 184 L HN 0.671 nan 8.230 nan 0.000 0.438 185 S N -0.873 114.894 115.700 0.111 0.000 2.442 185 S HA -0.219 4.250 4.470 -0.002 0.000 0.236 185 S C 1.733 176.379 174.600 0.076 0.000 1.007 185 S CA 0.795 59.055 58.200 0.099 0.000 0.965 185 S CB -0.282 62.947 63.200 0.048 0.000 0.773 185 S HN 0.534 nan 8.310 nan 0.000 0.504 186 Q N 0.747 120.579 119.800 0.053 0.000 2.432 186 Q HA 0.280 4.619 4.340 -0.002 0.000 0.205 186 Q C 1.751 177.785 176.000 0.057 0.000 0.945 186 Q CA 0.960 56.776 55.803 0.021 0.000 0.924 186 Q CB -0.262 28.423 28.738 -0.088 0.000 1.016 186 Q HN 0.947 nan 8.270 nan 0.000 0.503 187 I N -2.955 117.670 120.570 0.091 0.000 4.147 187 I HA 0.169 4.338 4.170 -0.002 0.000 0.329 187 I C 1.560 177.737 176.117 0.100 0.000 1.424 187 I CA -0.223 61.143 61.300 0.109 0.000 1.127 187 I CB -0.059 38.005 38.000 0.107 0.000 1.128 187 I HN 0.025 nan 8.210 nan 0.000 0.417 188 I N -0.753 119.868 120.570 0.084 0.000 2.423 188 I HA -0.144 4.024 4.170 -0.002 0.000 0.254 188 I C 0.971 177.060 176.117 -0.045 0.000 1.151 188 I CA 1.521 62.807 61.300 -0.024 0.000 1.421 188 I CB -0.520 37.473 38.000 -0.013 0.000 1.079 188 I HN 0.095 nan 8.210 nan 0.000 0.431 189 D N 0.950 121.359 120.400 0.016 0.000 2.349 189 D HA 0.091 4.730 4.640 -0.002 0.000 0.214 189 D C 0.378 176.708 176.300 0.051 0.000 1.063 189 D CA 0.298 54.310 54.000 0.021 0.000 0.847 189 D CB 0.064 40.885 40.800 0.034 0.000 0.933 189 D HN 0.428 nan 8.370 nan 0.000 0.513 190 E N 1.681 121.923 120.200 0.071 0.000 2.316 190 E HA 0.172 4.521 4.350 -0.002 0.000 0.275 190 E C -2.287 174.343 176.600 0.051 0.000 1.029 190 E CA -2.159 54.303 56.400 0.103 0.000 0.871 190 E CB 0.500 30.271 29.700 0.119 0.000 1.022 190 E HN -0.024 nan 8.360 nan 0.000 0.418 191 P HA -0.028 nan 4.420 nan 0.000 0.258 191 P C -0.383 176.933 177.300 0.026 0.000 1.187 191 P CA 0.781 63.904 63.100 0.037 0.000 0.767 191 P CB 0.212 31.943 31.700 0.053 0.000 0.770 192 M N 4.170 123.776 119.600 0.011 0.000 2.395 192 M HA 0.369 4.848 4.480 -0.002 0.000 0.307 192 M C -1.331 174.993 176.300 0.039 0.000 1.091 192 M CA -0.833 54.479 55.300 0.021 0.000 0.919 192 M CB 1.475 34.072 32.600 -0.005 0.000 1.662 192 M HN 0.090 nan 8.290 nan 0.000 0.440 193 L N 5.861 127.133 121.223 0.081 0.000 2.265 193 L HA 0.493 4.832 4.340 -0.002 0.000 0.289 193 L C -0.955 176.026 176.870 0.184 0.000 1.033 193 L CA -0.547 54.362 54.840 0.116 0.000 0.814 193 L CB 1.108 43.239 42.059 0.120 0.000 1.203 193 L HN 0.654 nan 8.230 nan 0.000 0.423 194 L N 4.404 125.707 121.223 0.134 0.000 2.334 194 L HA 0.508 4.847 4.340 -0.002 0.000 0.277 194 L C -0.669 176.309 176.870 0.181 0.000 1.075 194 L CA -0.586 54.312 54.840 0.096 0.000 0.804 194 L CB 1.198 43.270 42.059 0.022 0.000 1.174 194 L HN 0.485 nan 8.230 nan 0.000 0.438 195 Y N 2.093 122.490 120.300 0.161 0.000 2.597 195 Y HA 0.749 5.301 4.550 0.003 0.000 0.340 195 Y C -3.023 173.012 175.900 0.224 0.000 1.097 195 Y CA -2.576 55.617 58.100 0.154 0.000 1.037 195 Y CB 0.827 39.364 38.460 0.129 0.000 1.305 195 Y HN 0.269 nan 8.280 nan 0.000 0.463 196 P HA 0.342 nan 4.420 nan 0.000 0.306 196 P C -1.040 176.355 177.300 0.159 0.000 1.309 196 P CA -0.577 62.690 63.100 0.278 0.000 0.759 196 P CB 1.923 33.770 31.700 0.244 0.000 1.314 197 V N 0.517 120.507 119.914 0.126 0.000 2.311 197 V HA 0.455 4.574 4.120 -0.002 0.000 0.275 197 V C 0.441 176.578 176.094 0.072 0.000 1.022 197 V CA 0.189 62.539 62.300 0.084 0.000 0.830 197 V CB -0.069 31.796 31.823 0.069 0.000 1.012 197 V HN 0.867 nan 8.190 nan 0.000 0.452 198 S N 3.882 119.620 115.700 0.064 0.000 2.672 198 S HA 0.542 5.011 4.470 -0.002 0.000 0.271 198 S C -1.224 173.400 174.600 0.040 0.000 1.171 198 S CA -1.127 57.105 58.200 0.052 0.000 0.817 198 S CB 1.703 64.941 63.200 0.062 0.000 1.150 198 S HN 0.370 nan 8.310 nan 0.000 0.478 199 Q N 1.260 121.077 119.800 0.030 0.000 2.361 199 Q HA 0.310 4.649 4.340 -0.002 0.000 0.276 199 Q C -0.312 175.703 176.000 0.026 0.000 1.022 199 Q CA 0.497 56.313 55.803 0.022 0.000 0.898 199 Q CB 0.427 29.173 28.738 0.014 0.000 1.246 199 Q HN 0.543 nan 8.270 nan 0.000 0.410 200 K N 2.907 123.319 120.400 0.021 0.000 2.126 200 K HA 0.371 4.690 4.320 -0.002 0.000 0.257 200 K C -2.013 174.597 176.600 0.017 0.000 1.007 200 K CA -1.450 54.850 56.287 0.022 0.000 0.928 200 K CB 0.166 32.676 32.500 0.016 0.000 1.013 200 K HN 0.411 nan 8.250 nan 0.000 0.473 201 P HA 0.149 nan 4.420 nan 0.000 0.276 201 P C -1.337 175.988 177.300 0.041 0.000 1.244 201 P CA -0.393 62.724 63.100 0.027 0.000 0.801 201 P CB 0.791 32.506 31.700 0.024 0.000 1.006 202 N N -0.562 118.173 118.700 0.058 0.000 3.364 202 N HA 0.144 4.883 4.740 -0.002 0.000 0.294 202 N C 0.021 175.611 175.510 0.134 0.000 1.562 202 N CA -0.802 52.306 53.050 0.096 0.000 0.862 202 N CB -0.470 38.075 38.487 0.096 0.000 1.691 202 N HN 0.134 nan 8.380 nan 0.000 0.572 203 F N 0.262 120.227 119.950 0.025 0.000 2.293 203 F HA 0.244 4.771 4.527 0.000 0.000 0.300 203 F C 2.131 177.938 175.800 0.012 0.000 1.086 203 F CA 1.595 59.612 58.000 0.028 0.000 1.375 203 F CB -0.397 38.596 39.000 -0.012 0.000 1.045 203 F HN 0.692 nan 8.300 nan 0.000 0.516 204 A N -0.358 122.470 122.820 0.013 0.000 1.898 204 A HA -0.170 4.149 4.320 -0.002 0.000 0.216 204 A C 2.267 179.804 177.584 -0.078 0.000 1.181 204 A CA 2.167 54.161 52.037 -0.071 0.000 0.620 204 A CB -1.502 17.491 19.000 -0.012 0.000 0.819 204 A HN 0.450 nan 8.150 nan 0.000 0.442 205 T N -2.748 111.788 114.554 -0.029 0.000 2.788 205 T HA -0.173 4.176 4.350 -0.002 0.000 0.268 205 T C 1.711 176.373 174.700 -0.064 0.000 1.044 205 T CA 1.472 63.553 62.100 -0.032 0.000 1.139 205 T CB -0.569 68.299 68.868 -0.000 0.000 0.867 205 T HN 0.381 nan 8.240 nan 0.000 0.454 206 F N 2.337 122.147 119.950 -0.234 0.000 2.075 206 F HA 0.029 4.554 4.527 -0.003 0.000 0.297 206 F C 1.997 177.573 175.800 -0.373 0.000 1.113 206 F CA 0.962 58.769 58.000 -0.322 0.000 1.218 206 F CB -0.390 38.343 39.000 -0.445 0.000 0.984 206 F HN 0.000 nan 8.300 nan 0.000 0.472 207 I N 0.669 120.893 120.570 -0.577 0.000 2.286 207 I HA -0.278 3.891 4.170 -0.002 0.000 0.248 207 I C 2.327 178.290 176.117 -0.257 0.000 1.115 207 I CA 1.405 62.376 61.300 -0.548 0.000 1.392 207 I CB -1.545 36.256 38.000 -0.332 0.000 1.065 207 I HN 0.388 nan 8.210 nan 0.000 0.418 208 Q N 0.476 120.194 119.800 -0.135 0.000 2.084 208 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 208 Q C 2.390 178.364 176.000 -0.044 0.000 0.978 208 Q CA 2.222 58.022 55.803 -0.004 0.000 0.844 208 Q CB -0.133 28.583 28.738 -0.037 0.000 0.898 208 Q HN 0.621 nan 8.270 nan 0.000 0.426 209 S N 0.674 116.270 115.700 -0.174 0.000 2.399 209 S HA -0.121 4.348 4.470 -0.002 0.000 0.231 209 S C 1.960 176.413 174.600 -0.245 0.000 1.022 209 S CA 0.714 58.805 58.200 -0.182 0.000 0.983 209 S CB -0.521 62.563 63.200 -0.193 0.000 0.803 209 S HN 0.285 nan 8.310 nan 0.000 0.480 210 L N -0.498 120.464 121.223 -0.435 0.000 2.042 210 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 210 L C 2.517 179.163 176.870 -0.374 0.000 1.076 210 L CA 1.670 56.212 54.840 -0.496 0.000 0.749 210 L CB -0.669 40.953 42.059 -0.727 0.000 0.893 210 L HN 0.267 nan 8.230 nan 0.000 0.432 211 F N -0.100 119.732 119.950 -0.197 0.000 2.146 211 F HA -0.180 4.346 4.527 -0.003 0.000 0.298 211 F C 2.693 178.432 175.800 -0.102 0.000 1.096 211 F CA 1.648 59.573 58.000 -0.125 0.000 1.275 211 F CB -1.040 37.895 39.000 -0.108 0.000 1.008 211 F HN -0.008 nan 8.300 nan 0.000 0.480 212 T N -0.129 114.467 114.554 0.070 0.000 2.746 212 T HA -0.213 4.136 4.350 -0.002 0.000 0.267 212 T C 1.761 176.451 174.700 -0.016 0.000 1.039 212 T CA 1.624 63.734 62.100 0.016 0.000 1.142 212 T CB -0.528 68.333 68.868 -0.011 0.000 0.866 212 T HN 0.503 nan 8.240 nan 0.000 0.444 213 E N 1.376 121.543 120.200 -0.055 0.000 2.150 213 E HA -0.038 4.310 4.350 -0.002 0.000 0.193 213 E C 1.825 178.398 176.600 -0.045 0.000 0.985 213 E CA 0.878 57.243 56.400 -0.058 0.000 0.814 213 E CB -0.594 29.054 29.700 -0.086 0.000 0.752 213 E HN 0.389 nan 8.360 nan 0.000 0.466 214 L N 0.403 121.595 121.223 -0.050 0.000 2.599 214 L HA 0.193 4.532 4.340 -0.002 0.000 0.230 214 L C 1.164 178.037 176.870 0.005 0.000 1.141 214 L CA 0.426 55.248 54.840 -0.030 0.000 0.877 214 L CB -0.129 41.897 42.059 -0.056 0.000 1.009 214 L HN 0.539 nan 8.230 nan 0.000 0.447 215 G N 0.579 109.386 108.800 0.012 0.000 2.160 215 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.244 215 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.244 215 G C -0.045 174.878 174.900 0.038 0.000 1.022 215 G CA -0.010 45.100 45.100 0.018 0.000 0.741 215 G HN 0.255 nan 8.290 nan 0.000 0.508 216 L N -0.755 120.516 121.223 0.079 0.000 2.330 216 L HA 0.831 5.170 4.340 -0.002 0.000 0.271 216 L C 0.058 176.971 176.870 0.071 0.000 1.013 216 L CA -1.479 53.430 54.840 0.114 0.000 0.816 216 L CB 2.318 44.537 42.059 0.266 0.000 1.287 216 L HN -0.080 nan 8.230 nan 0.000 0.435 217 V N 1.944 121.850 119.914 -0.013 0.000 2.447 217 V HA 0.332 4.451 4.120 -0.002 0.000 0.292 217 V C -2.250 173.721 176.094 -0.205 0.000 1.021 217 V CA -1.337 60.902 62.300 -0.102 0.000 0.850 217 V CB 1.790 33.575 31.823 -0.064 0.000 1.005 217 V HN 0.610 nan 8.190 nan 0.000 0.426 218 P HA 0.171 nan 4.420 nan 0.000 0.276 218 P C 0.757 177.927 177.300 -0.217 0.000 1.243 218 P CA -0.049 62.803 63.100 -0.413 0.000 0.768 218 P CB 1.448 32.736 31.700 -0.687 0.000 0.856 219 S N 2.249 117.865 115.700 -0.140 0.000 2.470 219 S HA 0.013 4.482 4.470 -0.002 0.000 0.225 219 S C 0.987 175.546 174.600 -0.068 0.000 1.006 219 S CA 0.534 58.683 58.200 -0.084 0.000 0.934 219 S CB -0.123 63.046 63.200 -0.052 0.000 0.778 219 S HN 0.315 nan 8.310 nan 0.000 0.517 220 K N 1.516 121.872 120.400 -0.073 0.000 2.954 220 K HA 0.439 4.758 4.320 -0.002 0.000 0.171 220 K C -1.434 175.137 176.600 -0.049 0.000 1.079 220 K CA -0.218 56.043 56.287 -0.044 0.000 0.908 220 K CB 0.314 32.804 32.500 -0.017 0.000 1.142 220 K HN 0.380 nan 8.250 nan 0.000 0.613 221 L N 1.566 122.752 121.223 -0.062 0.000 2.292 221 L HA 0.391 4.730 4.340 -0.002 0.000 0.284 221 L C 0.101 176.960 176.870 -0.018 0.000 1.065 221 L CA -0.180 54.629 54.840 -0.052 0.000 0.806 221 L CB 1.600 43.613 42.059 -0.076 0.000 1.175 221 L HN 0.172 nan 8.230 nan 0.000 0.431 222 T N 2.089 116.645 114.554 0.004 0.000 2.861 222 T HA 0.303 4.652 4.350 -0.002 0.000 0.287 222 T C -0.598 174.126 174.700 0.040 0.000 1.003 222 T CA -0.755 61.357 62.100 0.020 0.000 0.977 222 T CB 1.637 70.521 68.868 0.026 0.000 0.996 222 T HN 0.441 nan 8.240 nan 0.000 0.448 223 E N 2.585 122.809 120.200 0.040 0.000 2.259 223 E HA 0.403 4.752 4.350 -0.002 0.000 0.281 223 E C -0.420 176.226 176.600 0.076 0.000 1.027 223 E CA -0.608 55.828 56.400 0.060 0.000 0.838 223 E CB 0.838 30.566 29.700 0.046 0.000 1.066 223 E HN 0.317 nan 8.360 nan 0.000 0.401 224 I N 2.710 123.349 120.570 0.115 0.000 2.608 224 I HA 0.161 4.330 4.170 -0.002 0.000 0.295 224 I C 1.440 177.641 176.117 0.140 0.000 1.049 224 I CA -0.700 60.669 61.300 0.114 0.000 1.063 224 I CB 1.650 39.722 38.000 0.121 0.000 1.248 224 I HN 0.626 nan 8.210 nan 0.000 0.424 225 R N 2.901 123.462 120.500 0.101 0.000 2.148 225 R HA 0.137 4.476 4.340 -0.002 0.000 0.223 225 R C -0.321 176.053 176.300 0.124 0.000 1.088 225 R CA 0.892 57.053 56.100 0.101 0.000 0.985 225 R CB 0.349 30.689 30.300 0.067 0.000 0.880 225 R HN 0.566 nan 8.270 nan 0.000 0.451 226 E N -0.001 120.261 120.200 0.102 0.000 2.390 226 E HA 0.113 4.462 4.350 -0.002 0.000 0.277 226 E C 0.192 176.745 176.600 -0.078 0.000 0.939 226 E CA -0.571 55.870 56.400 0.068 0.000 0.769 226 E CB 1.693 31.412 29.700 0.032 0.000 1.251 226 E HN 0.024 nan 8.360 nan 0.000 0.450 227 I N 1.698 122.090 120.570 -0.298 0.000 2.194 227 I HA -0.355 3.814 4.170 -0.002 0.000 0.246 227 I C 2.307 178.174 176.117 -0.416 0.000 1.093 227 I CA 1.757 62.580 61.300 -0.794 0.000 1.355 227 I CB 0.182 37.649 38.000 -0.889 0.000 1.046 227 I HN 0.460 nan 8.210 nan 0.000 0.413 228 Q N 0.402 120.057 119.800 -0.242 0.000 2.170 228 Q HA -0.216 4.123 4.340 -0.002 0.000 0.203 228 Q C 2.130 178.063 176.000 -0.111 0.000 0.976 228 Q CA 1.516 57.220 55.803 -0.166 0.000 0.858 228 Q CB -0.788 27.885 28.738 -0.109 0.000 0.907 228 Q HN 0.453 nan 8.270 nan 0.000 0.433 229 L N 1.494 122.667 121.223 -0.084 0.000 2.044 229 L HA -0.034 4.305 4.340 -0.002 0.000 0.205 229 L C 2.770 179.615 176.870 -0.043 0.000 1.075 229 L CA 1.798 56.612 54.840 -0.043 0.000 0.747 229 L CB -1.016 41.037 42.059 -0.009 0.000 0.903 229 L HN 0.271 nan 8.230 nan 0.000 0.435 230 A N -0.338 122.444 122.820 -0.063 0.000 1.873 230 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 230 A C 2.315 179.871 177.584 -0.048 0.000 1.193 230 A CA 2.058 54.078 52.037 -0.029 0.000 0.629 230 A CB -0.988 17.998 19.000 -0.022 0.000 0.826 230 A HN 0.374 nan 8.150 nan 0.000 0.447 231 L N -0.889 120.272 121.223 -0.102 0.000 2.046 231 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 231 L C 2.866 179.703 176.870 -0.055 0.000 1.077 231 L CA 1.099 55.892 54.840 -0.079 0.000 0.747 231 L CB -0.816 41.184 42.059 -0.097 0.000 0.896 231 L HN 0.512 nan 8.230 nan 0.000 0.432 232 G N -0.003 108.767 108.800 -0.050 0.000 2.422 232 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.218 232 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.218 232 G C 1.615 176.509 174.900 -0.010 0.000 1.146 232 G CA 0.587 45.670 45.100 -0.029 0.000 0.769 232 G HN 0.243 nan 8.290 nan 0.000 0.547 233 L N 0.171 121.390 121.223 -0.007 0.000 2.109 233 L HA -0.032 4.307 4.340 -0.002 0.000 0.207 233 L C 2.957 179.833 176.870 0.011 0.000 1.086 233 L CA 0.147 54.991 54.840 0.007 0.000 0.760 233 L CB -0.409 41.657 42.059 0.013 0.000 0.910 233 L HN 0.068 nan 8.230 nan 0.000 0.437 234 V N 0.401 120.315 119.914 -0.001 0.000 2.287 234 V HA -0.341 3.778 4.120 -0.002 0.000 0.248 234 V C 2.782 178.896 176.094 0.034 0.000 1.053 234 V CA 2.004 64.300 62.300 -0.007 0.000 1.027 234 V CB -0.899 30.895 31.823 -0.048 0.000 0.646 234 V HN 0.505 nan 8.190 nan 0.000 0.447 235 A N -0.247 122.588 122.820 0.026 0.000 1.972 235 A HA -0.040 4.279 4.320 -0.002 0.000 0.219 235 A C 2.274 179.942 177.584 0.140 0.000 1.169 235 A CA 1.816 53.904 52.037 0.085 0.000 0.635 235 A CB -0.596 18.408 19.000 0.007 0.000 0.810 235 A HN 0.604 nan 8.150 nan 0.000 0.446 236 A N -1.965 120.893 122.820 0.064 0.000 2.206 236 A HA 0.400 4.719 4.320 -0.002 0.000 0.211 236 A C 1.677 179.274 177.584 0.022 0.000 1.158 236 A CA 1.313 53.375 52.037 0.042 0.000 0.761 236 A CB -0.708 18.306 19.000 0.024 0.000 0.801 236 A HN 1.860 nan 8.150 nan 0.000 0.473 237 G N -1.057 107.758 108.800 0.025 0.000 2.143 237 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.175 237 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.175 237 G C 0.307 175.221 174.900 0.023 0.000 1.004 237 G CA 0.290 45.389 45.100 -0.002 0.000 0.671 237 G HN 0.363 nan 8.290 nan 0.000 0.512 238 E N 0.155 120.370 120.200 0.025 0.000 2.489 238 E HA 0.378 4.727 4.350 -0.002 0.000 0.193 238 E C 1.578 178.197 176.600 0.031 0.000 1.057 238 E CA 1.195 57.611 56.400 0.027 0.000 0.866 238 E CB 0.700 30.414 29.700 0.023 0.000 0.916 238 E HN 1.440 nan 8.360 nan 0.000 0.500 239 G N 0.360 109.174 108.800 0.023 0.000 2.233 239 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.162 239 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.162 239 G C -0.711 174.134 174.900 -0.091 0.000 1.327 239 G CA -0.299 44.802 45.100 0.002 0.000 1.187 239 G HN 0.275 nan 8.290 nan 0.000 0.479 240 V N -2.159 117.712 119.914 -0.072 0.000 3.158 240 V HA 0.921 5.040 4.120 -0.002 0.000 0.311 240 V C 0.182 176.284 176.094 0.015 0.000 1.181 240 V CA -0.159 62.087 62.300 -0.090 0.000 1.054 240 V CB 1.274 33.019 31.823 -0.130 0.000 1.085 240 V HN 2.642 nan 8.190 nan 0.000 0.446 241 C N 0.626 119.957 119.300 0.051 0.000 3.181 241 C HA 0.759 5.218 4.460 -0.002 0.000 0.362 241 C C -0.839 174.277 174.990 0.211 0.000 1.125 241 C CA -0.675 58.439 59.018 0.161 0.000 1.265 241 C CB -0.037 27.824 27.740 0.202 0.000 1.632 241 C HN 1.037 nan 8.230 nan 0.000 0.525 242 I N 3.376 124.119 120.570 0.288 0.000 2.365 242 I HA 0.637 4.806 4.170 -0.002 0.000 0.291 242 I C 0.328 176.720 176.117 0.458 0.000 1.004 242 I CA -0.090 61.388 61.300 0.297 0.000 1.311 242 I CB 1.530 39.667 38.000 0.229 0.000 1.401 242 I HN 0.821 nan 8.210 nan 0.000 0.491 243 V N 4.393 124.535 119.914 0.379 0.000 3.078 243 V HA 0.697 4.816 4.120 -0.002 0.000 0.311 243 V C -2.866 173.390 176.094 0.270 0.000 1.138 243 V CA -2.524 59.995 62.300 0.365 0.000 1.007 243 V CB 1.805 33.751 31.823 0.205 0.000 1.045 243 V HN 0.400 nan 8.190 nan 0.000 0.432 244 P HA 0.328 nan 4.420 nan 0.000 0.272 244 P C 0.795 178.151 177.300 0.092 0.000 1.230 244 P CA 0.475 63.673 63.100 0.165 0.000 0.788 244 P CB 1.019 32.789 31.700 0.117 0.000 0.949 245 A N 2.241 125.109 122.820 0.080 0.000 1.917 245 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 245 A C 2.118 179.681 177.584 -0.035 0.000 1.182 245 A CA 2.603 54.649 52.037 0.015 0.000 0.633 245 A CB -1.932 17.099 19.000 0.052 0.000 0.819 245 A HN 0.644 nan 8.150 nan 0.000 0.448 246 S N -0.080 115.645 115.700 0.042 0.000 2.442 246 S HA 0.109 4.578 4.470 -0.002 0.000 0.236 246 S C 1.904 176.526 174.600 0.037 0.000 1.007 246 S CA 1.102 59.337 58.200 0.057 0.000 0.965 246 S CB -0.556 62.711 63.200 0.112 0.000 0.773 246 S HN 0.930 nan 8.310 nan 0.000 0.504 247 A N 1.912 124.696 122.820 -0.060 0.000 2.067 247 A HA 0.188 4.507 4.320 -0.002 0.000 0.219 247 A C 2.181 179.507 177.584 -0.431 0.000 1.158 247 A CA 1.093 52.858 52.037 -0.452 0.000 0.661 247 A CB -0.810 17.936 19.000 -0.423 0.000 0.801 247 A HN 0.576 nan 8.150 nan 0.000 0.452 248 M N -0.205 119.085 119.600 -0.516 0.000 2.260 248 M HA -0.170 4.308 4.480 -0.002 0.000 0.261 248 M C 0.688 176.741 176.300 -0.411 0.000 1.066 248 M CA 1.302 56.087 55.300 -0.859 0.000 1.082 248 M CB -0.484 31.624 32.600 -0.820 0.000 1.388 248 M HN 0.263 nan 8.290 nan 0.000 0.419 249 D N 0.550 120.798 120.400 -0.253 0.000 2.363 249 D HA 0.146 4.785 4.640 -0.002 0.000 0.220 249 D C 0.484 176.704 176.300 -0.132 0.000 0.994 249 D CA 0.493 54.406 54.000 -0.145 0.000 0.890 249 D CB -0.036 40.712 40.800 -0.088 0.000 0.906 249 D HN 0.340 nan 8.370 nan 0.000 0.530 250 I N 1.174 121.624 120.570 -0.200 0.000 2.505 250 I HA 0.044 4.213 4.170 -0.002 0.000 0.287 250 I C 1.600 177.662 176.117 -0.092 0.000 1.104 250 I CA -0.060 61.132 61.300 -0.180 0.000 1.387 250 I CB 1.162 38.981 38.000 -0.301 0.000 1.404 250 I HN -0.108 nan 8.210 nan 0.000 0.528 251 G N 6.594 115.355 108.800 -0.066 0.000 3.340 251 G HA2 0.185 4.144 3.960 -0.002 0.000 0.240 251 G HA3 0.185 4.144 3.960 -0.002 0.000 0.240 251 G C 0.433 175.317 174.900 -0.027 0.000 1.327 251 G CA -0.247 44.831 45.100 -0.036 0.000 1.170 251 G HN 0.396 nan 8.290 nan 0.000 0.520 252 V N 0.322 120.221 119.914 -0.025 0.000 2.740 252 V HA 0.128 4.247 4.120 -0.002 0.000 0.303 252 V C 0.531 176.608 176.094 -0.027 0.000 1.054 252 V CA 0.107 62.389 62.300 -0.029 0.000 1.106 252 V CB 1.127 32.927 31.823 -0.037 0.000 0.957 252 V HN 0.359 nan 8.190 nan 0.000 0.486 253 K N 3.226 123.600 120.400 -0.043 0.000 2.095 253 K HA 0.436 4.755 4.320 -0.002 0.000 0.252 253 K C 0.486 177.018 176.600 -0.113 0.000 0.977 253 K CA -0.660 55.592 56.287 -0.059 0.000 0.900 253 K CB 0.490 32.965 32.500 -0.042 0.000 1.060 253 K HN 0.683 nan 8.250 nan 0.000 0.449 254 N N 0.361 118.967 118.700 -0.156 0.000 2.776 254 N HA -0.187 4.552 4.740 -0.002 0.000 0.250 254 N C -1.107 174.146 175.510 -0.429 0.000 1.112 254 N CA 0.818 53.690 53.050 -0.296 0.000 0.733 254 N CB -1.347 36.957 38.487 -0.305 0.000 1.097 254 N HN 0.424 nan 8.380 nan 0.000 0.558 255 L N 0.339 121.375 121.223 -0.312 0.000 2.334 255 L HA 0.608 4.946 4.340 -0.002 0.000 0.272 255 L C 0.631 177.270 176.870 -0.386 0.000 1.020 255 L CA -0.708 53.889 54.840 -0.404 0.000 0.812 255 L CB 1.372 43.141 42.059 -0.483 0.000 1.264 255 L HN -0.068 nan 8.230 nan 0.000 0.439 256 L N 1.129 122.092 121.223 -0.434 0.000 2.341 256 L HA 0.478 4.817 4.340 -0.002 0.000 0.267 256 L C -1.473 175.118 176.870 -0.464 0.000 1.009 256 L CA -0.687 53.977 54.840 -0.294 0.000 0.819 256 L CB 2.112 44.090 42.059 -0.134 0.000 1.323 256 L HN 0.364 nan 8.230 nan 0.000 0.425 257 Y N 2.697 122.987 120.300 -0.015 0.000 2.338 257 Y HA 0.420 4.967 4.550 -0.005 0.000 0.328 257 Y C -0.119 175.793 175.900 0.020 0.000 0.965 257 Y CA -0.815 57.285 58.100 -0.001 0.000 1.208 257 Y CB 1.304 39.761 38.460 -0.004 0.000 1.132 257 Y HN 0.193 nan 8.280 nan 0.000 0.469 258 I N 5.927 126.577 120.570 0.134 0.000 2.342 258 I HA 0.265 4.434 4.170 -0.002 0.000 0.291 258 I C -2.438 173.739 176.117 0.100 0.000 1.010 258 I CA -3.137 58.229 61.300 0.110 0.000 1.308 258 I CB 0.917 38.972 38.000 0.091 0.000 1.400 258 I HN 0.312 nan 8.210 nan 0.000 0.488 259 P HA 0.199 nan 4.420 nan 0.000 0.267 259 P C -0.250 177.055 177.300 0.008 0.000 1.205 259 P CA 0.055 63.188 63.100 0.054 0.000 0.765 259 P CB 0.490 32.218 31.700 0.047 0.000 0.828 260 I N 3.938 124.506 120.570 -0.004 0.000 2.312 260 I HA 0.101 4.270 4.170 -0.002 0.000 0.291 260 I C 1.581 177.624 176.117 -0.122 0.000 1.031 260 I CA -0.215 61.043 61.300 -0.070 0.000 1.293 260 I CB 0.657 38.630 38.000 -0.046 0.000 1.403 260 I HN 0.294 nan 8.210 nan 0.000 0.484 261 L N 4.374 125.434 121.223 -0.271 0.000 2.313 261 L HA 0.007 4.346 4.340 -0.002 0.000 0.214 261 L C 0.687 177.390 176.870 -0.278 0.000 1.119 261 L CA 0.478 55.118 54.840 -0.334 0.000 0.809 261 L CB -0.351 41.338 42.059 -0.618 0.000 0.933 261 L HN 0.603 nan 8.230 nan 0.000 0.449 262 D N 0.756 121.002 120.400 -0.257 0.000 2.472 262 D HA -0.091 4.548 4.640 -0.002 0.000 0.237 262 D C 0.358 176.651 176.300 -0.012 0.000 1.141 262 D CA 0.212 54.159 54.000 -0.089 0.000 0.875 262 D CB 1.160 41.911 40.800 -0.081 0.000 1.192 262 D HN 0.117 nan 8.370 nan 0.000 0.450 263 D N 1.490 121.908 120.400 0.031 0.000 2.117 263 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 263 D C 0.874 177.268 176.300 0.155 0.000 0.982 263 D CA 1.170 55.211 54.000 0.068 0.000 0.828 263 D CB 0.097 40.932 40.800 0.058 0.000 0.967 263 D HN 0.383 nan 8.370 nan 0.000 0.464 264 D N 0.110 120.578 120.400 0.112 0.000 2.349 264 D HA 0.073 4.711 4.640 -0.002 0.000 0.224 264 D C 0.440 176.765 176.300 0.041 0.000 1.029 264 D CA 0.106 54.182 54.000 0.126 0.000 0.879 264 D CB -0.051 40.744 40.800 -0.008 0.000 0.906 264 D HN 0.021 nan 8.370 nan 0.000 0.528 265 A N 1.045 123.900 122.820 0.058 0.000 3.037 265 A HA 0.358 4.677 4.320 -0.002 0.000 0.272 265 A C -0.655 177.039 177.584 0.182 0.000 1.723 265 A CA -0.377 51.672 52.037 0.019 0.000 1.413 265 A CB -1.403 17.573 19.000 -0.040 0.000 1.112 265 A HN 0.281 nan 8.150 nan 0.000 0.606 266 Y N -1.650 118.731 120.300 0.135 0.000 2.597 266 Y HA 0.746 5.295 4.550 -0.002 0.000 0.340 266 Y C -0.513 175.507 175.900 0.199 0.000 1.097 266 Y CA -1.245 56.933 58.100 0.130 0.000 1.037 266 Y CB 0.863 39.349 38.460 0.043 0.000 1.305 266 Y HN 0.079 nan 8.280 nan 0.000 0.463 267 S N 4.330 120.134 115.700 0.174 0.000 2.552 267 S HA 0.620 5.089 4.470 -0.002 0.000 0.314 267 S C -2.897 171.761 174.600 0.097 0.000 1.099 267 S CA -1.829 56.353 58.200 -0.031 0.000 1.070 267 S CB 1.059 64.314 63.200 0.091 0.000 0.998 267 S HN 0.566 nan 8.310 nan 0.000 0.474 268 P HA 0.329 nan 4.420 nan 0.000 0.274 268 P C -0.904 176.443 177.300 0.078 0.000 1.231 268 P CA -0.338 62.836 63.100 0.123 0.000 0.790 268 P CB 0.586 32.352 31.700 0.110 0.000 0.951 269 I N 1.642 122.286 120.570 0.122 0.000 2.362 269 I HA 0.243 4.412 4.170 -0.002 0.000 0.289 269 I C 0.406 176.599 176.117 0.127 0.000 0.994 269 I CA -0.353 61.033 61.300 0.143 0.000 1.158 269 I CB 1.607 39.747 38.000 0.233 0.000 1.315 269 I HN 0.343 nan 8.210 nan 0.000 0.451 270 S N 6.747 122.506 115.700 0.099 0.000 2.526 270 S HA 0.717 5.186 4.470 -0.002 0.000 0.293 270 S C -0.986 173.608 174.600 -0.009 0.000 1.092 270 S CA -0.813 57.411 58.200 0.040 0.000 0.980 270 S CB 2.299 65.504 63.200 0.009 0.000 1.048 270 S HN 0.446 nan 8.310 nan 0.000 0.483 271 L N 2.734 123.893 121.223 -0.106 0.000 2.287 271 L HA 0.845 5.184 4.340 -0.002 0.000 0.287 271 L C -0.277 176.451 176.870 -0.236 0.000 1.022 271 L CA -0.522 54.117 54.840 -0.335 0.000 0.814 271 L CB 0.816 42.640 42.059 -0.392 0.000 1.217 271 L HN 1.033 nan 8.230 nan 0.000 0.420 272 A N 5.343 128.015 122.820 -0.248 0.000 2.330 272 A HA 0.846 5.165 4.320 -0.002 0.000 0.327 272 A C -0.865 176.625 177.584 -0.157 0.000 1.155 272 A CA -0.087 51.857 52.037 -0.155 0.000 0.803 272 A CB 1.409 20.344 19.000 -0.108 0.000 1.208 272 A HN 1.219 nan 8.150 nan 0.000 0.477 273 V N -0.107 119.743 119.914 -0.107 0.000 3.130 273 V HA 0.673 4.792 4.120 -0.002 0.000 0.310 273 V C -0.315 175.739 176.094 -0.066 0.000 1.158 273 V CA -1.390 60.862 62.300 -0.079 0.000 1.029 273 V CB 1.526 33.312 31.823 -0.061 0.000 1.057 273 V HN 0.927 nan 8.190 nan 0.000 0.436 274 R N 1.561 122.026 120.500 -0.059 0.000 2.537 274 R HA 0.226 4.565 4.340 -0.002 0.000 0.280 274 R C 1.228 177.468 176.300 -0.100 0.000 1.058 274 R CA 0.608 56.667 56.100 -0.068 0.000 1.057 274 R CB 0.075 30.338 30.300 -0.061 0.000 0.973 274 R HN 0.877 nan 8.270 nan 0.000 0.438 275 N N 2.207 120.857 118.700 -0.085 0.000 2.137 275 N HA -0.236 4.503 4.740 -0.002 0.000 0.190 275 N C 1.641 177.045 175.510 -0.177 0.000 1.017 275 N CA 1.744 54.739 53.050 -0.090 0.000 0.859 275 N CB -0.041 38.419 38.487 -0.046 0.000 1.002 275 N HN 0.595 nan 8.380 nan 0.000 0.428 276 M N -0.706 118.785 119.600 -0.181 0.000 2.557 276 M HA 0.091 4.570 4.480 -0.002 0.000 0.259 276 M C -0.145 175.857 176.300 -0.497 0.000 1.086 276 M CA 0.886 56.036 55.300 -0.250 0.000 1.096 276 M CB 0.078 32.612 32.600 -0.110 0.000 1.424 276 M HN -0.181 nan 8.290 nan 0.000 0.488 277 D N 1.735 121.879 120.400 -0.427 0.000 2.325 277 D HA 0.123 4.762 4.640 -0.002 0.000 0.251 277 D C -0.652 175.354 176.300 -0.489 0.000 1.196 277 D CA 0.066 53.857 54.000 -0.349 0.000 0.866 277 D CB 0.426 41.139 40.800 -0.145 0.000 1.101 277 D HN 0.412 nan 8.370 nan 0.000 0.476 278 H N 0.865 119.876 119.070 -0.098 0.000 2.492 278 H HA 0.255 4.810 4.556 -0.002 0.000 0.264 278 H C 0.250 175.468 175.328 -0.183 0.000 1.150 278 H CA -0.524 55.456 56.048 -0.113 0.000 0.962 278 H CB 0.544 30.262 29.762 -0.073 0.000 1.766 278 H HN 0.114 nan 8.280 nan 0.000 0.589 279 S N 0.577 116.116 115.700 -0.270 0.000 2.568 279 S HA -0.086 4.383 4.470 -0.002 0.000 0.282 279 S C 1.489 175.829 174.600 -0.433 0.000 1.338 279 S CA -0.381 57.523 58.200 -0.493 0.000 1.045 279 S CB 0.747 63.223 63.200 -1.208 0.000 0.873 279 S HN 0.647 nan 8.310 nan 0.000 0.516 280 N N 0.857 119.400 118.700 -0.263 0.000 2.453 280 N HA -0.130 4.609 4.740 -0.002 0.000 0.183 280 N C 1.454 176.976 175.510 0.020 0.000 1.041 280 N CA 0.830 53.828 53.050 -0.086 0.000 0.900 280 N CB -0.058 38.422 38.487 -0.012 0.000 0.961 280 N HN 0.863 nan 8.380 nan 0.000 0.443 281 Y N -0.762 119.630 120.300 0.153 0.000 2.403 281 Y HA -0.009 4.540 4.550 -0.001 0.000 0.291 281 Y C 1.889 177.864 175.900 0.125 0.000 1.143 281 Y CA 0.261 58.509 58.100 0.247 0.000 1.257 281 Y CB -0.383 38.230 38.460 0.255 0.000 0.984 281 Y HN -0.010 nan 8.280 nan 0.000 0.550 282 I N 1.867 122.527 120.570 0.150 0.000 2.141 282 I HA -0.126 4.043 4.170 -0.002 0.000 0.236 282 I C -0.231 175.943 176.117 0.095 0.000 1.071 282 I CA 0.718 62.090 61.300 0.119 0.000 1.345 282 I CB -1.588 36.420 38.000 0.012 0.000 1.066 282 I HN 0.103 nan 8.210 nan 0.000 0.406 283 P HA -0.180 nan 4.420 nan 0.000 0.218 283 P C 1.334 178.705 177.300 0.118 0.000 1.148 283 P CA 1.634 64.776 63.100 0.070 0.000 0.822 283 P CB -0.090 31.636 31.700 0.044 0.000 0.784 284 K N -0.695 119.815 120.400 0.182 0.000 2.026 284 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 284 K C 2.200 179.003 176.600 0.338 0.000 1.048 284 K CA 1.140 57.585 56.287 0.264 0.000 0.929 284 K CB -0.658 32.063 32.500 0.368 0.000 0.713 284 K HN 0.057 nan 8.250 nan 0.000 0.439 285 I N 1.255 122.022 120.570 0.328 0.000 2.394 285 I HA -0.196 3.973 4.170 -0.002 0.000 0.251 285 I C 1.711 177.931 176.117 0.171 0.000 1.136 285 I CA 1.098 62.525 61.300 0.212 0.000 1.425 285 I CB 0.056 38.035 38.000 -0.035 0.000 1.079 285 I HN 0.106 nan 8.210 nan 0.000 0.425 286 L N -0.014 121.285 121.223 0.126 0.000 2.083 286 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 286 L C 2.653 179.569 176.870 0.077 0.000 1.083 286 L CA 1.226 56.114 54.840 0.080 0.000 0.752 286 L CB -0.947 41.138 42.059 0.042 0.000 0.899 286 L HN 0.285 nan 8.230 nan 0.000 0.433 287 A N -0.719 122.160 122.820 0.098 0.000 1.933 287 A HA -0.222 4.096 4.320 -0.002 0.000 0.218 287 A C 2.398 180.046 177.584 0.107 0.000 1.175 287 A CA 1.845 53.935 52.037 0.089 0.000 0.628 287 A CB -1.091 17.962 19.000 0.089 0.000 0.814 287 A HN 0.541 nan 8.150 nan 0.000 0.444 288 C N -1.289 118.100 119.300 0.148 0.000 2.446 288 C HA -0.037 4.422 4.460 -0.002 0.000 0.277 288 C C 2.709 177.787 174.990 0.147 0.000 1.275 288 C CA 0.868 59.979 59.018 0.155 0.000 1.727 288 C CB -1.283 26.583 27.740 0.210 0.000 2.010 288 C HN 0.461 nan 8.230 nan 0.000 0.486 289 V N 1.983 121.981 119.914 0.141 0.000 2.255 289 V HA -0.296 3.823 4.120 -0.002 0.000 0.247 289 V C 2.722 178.901 176.094 0.142 0.000 1.051 289 V CA 2.564 64.953 62.300 0.148 0.000 1.018 289 V CB -1.071 30.791 31.823 0.066 0.000 0.641 289 V HN 0.682 nan 8.190 nan 0.000 0.445 290 Q N 1.153 120.986 119.800 0.055 0.000 2.124 290 Q HA -0.260 4.078 4.340 -0.002 0.000 0.202 290 Q C 2.040 178.115 176.000 0.126 0.000 0.977 290 Q CA 2.563 58.395 55.803 0.049 0.000 0.850 290 Q CB -0.658 28.092 28.738 0.020 0.000 0.901 290 Q HN 0.740 nan 8.270 nan 0.000 0.429 291 E N -0.187 120.085 120.200 0.120 0.000 2.072 291 E HA -0.115 4.234 4.350 -0.002 0.000 0.190 291 E C 1.819 178.498 176.600 0.132 0.000 0.982 291 E CA 1.233 57.699 56.400 0.110 0.000 0.803 291 E CB 0.107 29.860 29.700 0.088 0.000 0.755 291 E HN 0.312 nan 8.360 nan 0.000 0.453 292 V N 0.548 120.562 119.914 0.166 0.000 2.358 292 V HA -0.205 3.914 4.120 -0.002 0.000 0.246 292 V C 2.011 178.208 176.094 0.172 0.000 1.047 292 V CA 1.609 64.006 62.300 0.162 0.000 1.035 292 V CB -0.610 31.283 31.823 0.116 0.000 0.658 292 V HN 0.295 nan 8.190 nan 0.000 0.452 293 F N 0.678 120.630 119.950 0.002 0.000 2.134 293 F HA -0.193 4.333 4.527 -0.001 0.000 0.299 293 F C 2.461 178.268 175.800 0.011 0.000 1.097 293 F CA 1.518 59.501 58.000 -0.029 0.000 1.264 293 F CB -0.490 38.472 39.000 -0.064 0.000 1.001 293 F HN 0.111 nan 8.300 nan 0.000 0.479 294 A N -0.680 122.263 122.820 0.204 0.000 1.933 294 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 294 A C 2.145 179.755 177.584 0.044 0.000 1.175 294 A CA 2.133 54.250 52.037 0.133 0.000 0.628 294 A CB -1.239 17.830 19.000 0.115 0.000 0.814 294 A HN 0.336 nan 8.150 nan 0.000 0.444 295 T N -0.678 113.873 114.554 -0.004 0.000 2.788 295 T HA -0.130 4.219 4.350 -0.002 0.000 0.268 295 T C 1.454 175.869 174.700 -0.476 0.000 1.044 295 T CA 1.461 63.459 62.100 -0.170 0.000 1.139 295 T CB -0.413 68.392 68.868 -0.105 0.000 0.867 295 T HN 0.652 nan 8.240 nan 0.000 0.454 296 H N -0.158 118.708 119.070 -0.341 0.000 2.526 296 H HA 0.139 4.694 4.556 -0.003 0.000 0.274 296 H C 0.053 175.188 175.328 -0.322 0.000 0.999 296 H CA 0.153 55.964 56.048 -0.395 0.000 1.157 296 H CB 0.021 29.592 29.762 -0.318 0.000 1.407 296 H HN 0.652 nan 8.280 nan 0.000 0.568 297 H N -0.639 118.455 119.070 0.041 0.000 2.820 297 H HA -0.126 4.430 4.556 -0.001 0.000 0.295 297 H C -0.291 175.063 175.328 0.042 0.000 1.187 297 H CA 0.278 56.346 56.048 0.034 0.000 1.144 297 H CB -1.949 27.821 29.762 0.013 0.000 1.354 297 H HN 0.328 nan 8.280 nan 0.000 0.395 298 I N 1.036 121.672 120.570 0.110 0.000 2.354 298 I HA 0.196 4.365 4.170 -0.002 0.000 0.292 298 I C 0.849 177.099 176.117 0.222 0.000 0.989 298 I CA -0.552 60.803 61.300 0.091 0.000 1.188 298 I CB 1.563 39.460 38.000 -0.171 0.000 1.342 298 I HN 0.178 nan 8.210 nan 0.000 0.457 299 R N 8.387 129.005 120.500 0.196 0.000 2.248 299 R HA 0.338 4.677 4.340 -0.002 0.000 0.328 299 R C -2.323 174.085 176.300 0.181 0.000 1.067 299 R CA -1.215 54.987 56.100 0.169 0.000 0.924 299 R CB 0.681 31.052 30.300 0.120 0.000 1.013 299 R HN 0.347 nan 8.270 nan 0.000 0.454 300 P HA 0.060 nan 4.420 nan 0.000 0.276 300 P C 0.331 177.609 177.300 -0.038 0.000 1.252 300 P CA -0.353 62.664 63.100 -0.137 0.000 0.802 300 P CB 0.953 32.367 31.700 -0.477 0.000 1.035 301 L N 0.272 121.473 121.223 -0.038 0.000 2.095 301 L HA -0.017 4.322 4.340 -0.002 0.000 0.204 301 L C 1.451 178.297 176.870 -0.040 0.000 1.080 301 L CA 0.612 55.442 54.840 -0.017 0.000 0.759 301 L CB -0.751 41.304 42.059 -0.008 0.000 0.914 301 L HN 0.407 nan 8.230 nan 0.000 0.439 302 I N -1.550 118.976 120.570 -0.074 0.000 2.882 302 I HA 0.227 4.396 4.170 -0.002 0.000 0.286 302 I C 0.025 176.112 176.117 -0.050 0.000 1.139 302 I CA -0.058 61.205 61.300 -0.062 0.000 1.379 302 I CB 0.353 38.308 38.000 -0.075 0.000 1.410 302 I HN -0.061 nan 8.210 nan 0.000 0.594 303 E N 3.403 123.585 120.200 -0.031 0.000 2.325 303 E HA 0.423 4.772 4.350 -0.002 0.000 0.248 303 E C -1.186 175.406 176.600 -0.013 0.000 0.912 303 E CA -0.360 56.029 56.400 -0.019 0.000 0.782 303 E CB 0.975 30.669 29.700 -0.010 0.000 1.264 303 E HN 0.789 nan 8.360 nan 0.000 0.417 304 S N 0.000 115.694 115.700 -0.010 0.000 2.498 304 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 304 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 304 S CB 0.000 63.203 63.200 0.005 0.000 0.593 304 S HN 0.000 nan 8.310 nan 0.000 0.517