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 2ol4_1_B DATA FIRST_RESID 98 DATA SEQUENCE DICFIAGIGD TNGYGWGIAK ELSKRNVKII FGIWPPVYNI FMKNYKNGKF DATA SEQUENCE DNDMIXXXXX KMNILDMLPF DASFDTANDI DEETKNNKRY NMLQNYTIED DATA SEQUENCE VANLIHQKYG KINMLVHSLA NAKEVQKDLL NTSRKGYLDA LSKSSYSLIS DATA SEQUENCE LCKYFVNIMK PQSSIISLTY HASQKVVPGY GGGMSSAKAA LESDTRVLAY DATA SEQUENCE HLGRNYNIRI NTISAGPLKS RAATAINXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXT FIDYAIEYSE KYAPLRQKLL STDIGSVASF DATA SEQUENCE LLSRESRAIT GQTIYVDNGL NIMFLPD 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 98 D HA 0.000 nan 4.640 nan 0.000 0.175 98 D C 0.000 176.293 176.300 -0.012 0.000 2.045 98 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 98 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 99 I N 1.200 121.767 120.570 -0.004 0.000 2.465 99 I HA 0.460 4.630 4.170 -0.000 0.000 0.291 99 I C -0.276 175.849 176.117 0.013 0.000 1.014 99 I CA -0.936 60.354 61.300 -0.018 0.000 1.093 99 I CB 2.260 40.243 38.000 -0.028 0.000 1.267 99 I HN 0.328 nan 8.210 nan 0.000 0.431 100 C N 6.940 126.244 119.300 0.007 0.000 2.345 100 C HA 0.522 4.982 4.460 -0.000 0.000 0.323 100 C C -0.405 174.643 174.990 0.097 0.000 1.276 100 C CA -0.729 58.309 59.018 0.034 0.000 1.543 100 C CB 0.262 27.999 27.740 -0.005 0.000 2.211 100 C HN 0.739 nan 8.230 nan 0.000 0.493 101 F N 7.089 127.005 119.950 -0.057 0.000 2.411 101 F HA 0.635 5.162 4.527 0.000 0.000 0.355 101 F C -0.125 175.597 175.800 -0.131 0.000 1.117 101 F CA -0.573 57.378 58.000 -0.081 0.000 1.139 101 F CB 0.510 39.452 39.000 -0.098 0.000 1.120 101 F HN 0.489 nan 8.300 nan 0.000 0.493 102 I N 7.117 127.335 120.570 -0.586 0.000 2.330 102 I HA 0.301 4.471 4.170 -0.000 0.000 0.286 102 I C -0.186 175.350 176.117 -0.969 0.000 1.025 102 I CA -0.639 60.315 61.300 -0.577 0.000 1.197 102 I CB 1.215 39.097 38.000 -0.196 0.000 1.358 102 I HN 0.687 nan 8.210 nan 0.000 0.467 103 A N 5.225 127.442 122.820 -1.005 0.000 2.391 103 A HA 0.670 4.990 4.320 -0.000 0.000 0.316 103 A C 0.744 178.093 177.584 -0.390 0.000 1.381 103 A CA -0.094 51.433 52.037 -0.849 0.000 0.998 103 A CB -0.051 18.471 19.000 -0.796 0.000 1.147 103 A HN 1.054 nan 8.150 nan 0.000 0.545 104 G N 1.698 110.346 108.800 -0.253 0.000 2.678 104 G HA2 0.032 3.992 3.960 -0.000 0.000 0.175 104 G HA3 0.032 3.992 3.960 -0.000 0.000 0.175 104 G C -0.609 174.160 174.900 -0.219 0.000 1.078 104 G CA -0.064 44.917 45.100 -0.197 0.000 0.864 104 G HN 1.277 nan 8.290 nan 0.000 0.521 105 I N 0.168 120.577 120.570 -0.269 0.000 2.545 105 I HA 0.770 4.940 4.170 -0.000 0.000 0.292 105 I C 0.770 176.678 176.117 -0.348 0.000 1.040 105 I CA -0.366 60.731 61.300 -0.338 0.000 1.068 105 I CB 1.894 39.547 38.000 -0.579 0.000 1.251 105 I HN 0.256 nan 8.210 nan 0.000 0.424 106 G N 4.341 113.023 108.800 -0.196 0.000 3.581 106 G HA2 0.333 4.293 3.960 -0.000 0.000 0.248 106 G HA3 0.333 4.293 3.960 -0.000 0.000 0.248 106 G C -0.724 174.275 174.900 0.165 0.000 1.037 106 G CA 0.562 45.632 45.100 -0.051 0.000 0.902 106 G HN 0.726 nan 8.290 nan 0.000 0.512 107 D N -2.500 117.946 120.400 0.078 0.000 2.893 107 D HA 0.200 4.840 4.640 -0.000 0.000 0.346 107 D C 0.547 176.625 176.300 -0.370 0.000 1.402 107 D CA 0.279 54.237 54.000 -0.071 0.000 0.815 107 D CB -0.129 40.638 40.800 -0.055 0.000 1.403 107 D HN -0.007 nan 8.370 nan 0.000 0.484 108 T N -3.097 111.021 114.554 -0.728 0.000 3.163 108 T HA 0.219 4.569 4.350 -0.000 0.000 0.252 108 T C 0.123 174.545 174.700 -0.463 0.000 1.056 108 T CA -0.144 61.312 62.100 -1.073 0.000 0.947 108 T CB -0.523 67.343 68.868 -1.669 0.000 1.016 108 T HN 0.332 nan 8.240 nan 0.000 0.554 109 N N 1.096 119.644 118.700 -0.255 0.000 2.236 109 N HA 0.259 4.999 4.740 -0.000 0.000 0.196 109 N C 0.849 176.273 175.510 -0.144 0.000 1.114 109 N CA 0.053 53.008 53.050 -0.157 0.000 0.859 109 N CB 0.891 39.303 38.487 -0.125 0.000 0.982 109 N HN 0.623 nan 8.380 nan 0.000 0.493 110 G N -0.994 107.737 108.800 -0.115 0.000 2.887 110 G HA2 0.317 4.277 3.960 -0.000 0.000 0.277 110 G HA3 0.317 4.277 3.960 -0.000 0.000 0.277 110 G C -0.031 174.799 174.900 -0.118 0.000 1.346 110 G CA -0.334 44.672 45.100 -0.156 0.000 1.058 110 G HN -0.052 nan 8.290 nan 0.000 0.535 111 Y N 0.514 120.820 120.300 0.009 0.000 2.314 111 Y HA 0.044 4.594 4.550 -0.000 0.000 0.293 111 Y C 2.876 178.772 175.900 -0.007 0.000 1.129 111 Y CA 1.199 59.304 58.100 0.009 0.000 1.201 111 Y CB -0.468 37.988 38.460 -0.008 0.000 0.999 111 Y HN 0.517 nan 8.280 nan 0.000 0.541 112 G N -0.225 108.633 108.800 0.098 0.000 2.476 112 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 112 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 112 G C 1.673 176.570 174.900 -0.006 0.000 1.164 112 G CA 0.796 45.885 45.100 -0.019 0.000 0.768 112 G HN 0.561 nan 8.290 nan 0.000 0.560 113 W N 1.840 123.057 121.300 -0.139 0.000 2.379 113 W HA -0.055 4.605 4.660 -0.000 0.000 0.307 113 W C 2.363 178.876 176.519 -0.010 0.000 1.200 113 W CA 1.441 58.723 57.345 -0.105 0.000 1.297 113 W CB -0.458 28.928 29.460 -0.124 0.000 1.140 113 W HN 0.237 nan 8.180 nan 0.000 0.507 114 G N 1.169 110.059 108.800 0.150 0.000 2.442 114 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 114 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 114 G C 1.561 176.465 174.900 0.008 0.000 1.141 114 G CA 1.283 46.436 45.100 0.089 0.000 0.763 114 G HN 0.302 nan 8.290 nan 0.000 0.554 115 I N 1.195 121.774 120.570 0.015 0.000 2.202 115 I HA -0.126 4.044 4.170 -0.000 0.000 0.242 115 I C 3.303 179.380 176.117 -0.068 0.000 1.091 115 I CA 0.840 62.130 61.300 -0.017 0.000 1.368 115 I CB -0.247 37.745 38.000 -0.014 0.000 1.058 115 I HN 0.241 nan 8.210 nan 0.000 0.410 116 A N 0.811 123.562 122.820 -0.115 0.000 1.873 116 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 116 A C 2.353 179.813 177.584 -0.207 0.000 1.193 116 A CA 2.147 54.108 52.037 -0.128 0.000 0.629 116 A CB -0.649 18.282 19.000 -0.116 0.000 0.826 116 A HN 0.304 nan 8.150 nan 0.000 0.447 117 K N -0.816 119.384 120.400 -0.332 0.000 2.020 117 K HA -0.203 4.117 4.320 -0.000 0.000 0.212 117 K C 2.059 178.592 176.600 -0.112 0.000 1.050 117 K CA 1.765 57.899 56.287 -0.255 0.000 0.929 117 K CB -0.118 32.243 32.500 -0.232 0.000 0.714 117 K HN 0.438 nan 8.250 nan 0.000 0.443 118 E N 0.554 120.711 120.200 -0.071 0.000 2.106 118 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 118 E C 2.096 178.681 176.600 -0.025 0.000 0.984 118 E CA 0.903 57.287 56.400 -0.027 0.000 0.806 118 E CB -0.103 29.596 29.700 -0.002 0.000 0.750 118 E HN 0.365 nan 8.360 nan 0.000 0.458 119 L N 0.773 121.974 121.223 -0.038 0.000 2.093 119 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 119 L C 2.449 179.297 176.870 -0.036 0.000 1.085 119 L CA 0.815 55.636 54.840 -0.031 0.000 0.755 119 L CB -0.328 41.709 42.059 -0.035 0.000 0.904 119 L HN 0.005 nan 8.230 nan 0.000 0.435 120 S N -0.113 115.554 115.700 -0.054 0.000 2.383 120 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 120 S C 1.890 176.472 174.600 -0.029 0.000 1.030 120 S CA 1.203 59.373 58.200 -0.050 0.000 1.002 120 S CB -0.154 63.005 63.200 -0.069 0.000 0.829 120 S HN 0.381 nan 8.310 nan 0.000 0.467 121 K N 0.914 121.301 120.400 -0.023 0.000 2.152 121 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 121 K C 1.587 178.185 176.600 -0.003 0.000 1.048 121 K CA 0.920 57.202 56.287 -0.008 0.000 0.933 121 K CB -0.129 32.369 32.500 -0.002 0.000 0.721 121 K HN 0.298 nan 8.250 nan 0.000 0.447 122 R N 0.861 121.359 120.500 -0.004 0.000 2.356 122 R HA 0.100 4.440 4.340 -0.000 0.000 0.234 122 R C -0.287 176.010 176.300 -0.004 0.000 0.929 122 R CA -0.081 56.020 56.100 0.001 0.000 1.084 122 R CB 0.024 30.328 30.300 0.007 0.000 1.105 122 R HN 0.177 nan 8.270 nan 0.000 0.515 123 N N -0.007 118.687 118.700 -0.010 0.000 2.776 123 N HA -0.129 4.611 4.740 -0.000 0.000 0.249 123 N C -0.691 174.807 175.510 -0.019 0.000 1.111 123 N CA 0.677 53.720 53.050 -0.013 0.000 0.711 123 N CB -1.600 36.884 38.487 -0.006 0.000 1.065 123 N HN -0.001 nan 8.380 nan 0.000 0.556 124 V N 0.774 120.673 119.914 -0.026 0.000 2.546 124 V HA 0.151 4.271 4.120 -0.000 0.000 0.284 124 V C 0.923 176.986 176.094 -0.051 0.000 1.050 124 V CA -0.492 61.788 62.300 -0.032 0.000 0.981 124 V CB 1.548 33.353 31.823 -0.029 0.000 0.990 124 V HN -0.027 nan 8.190 nan 0.000 0.474 125 K N 5.138 125.502 120.400 -0.061 0.000 2.312 125 K HA 0.417 4.736 4.320 -0.000 0.000 0.287 125 K C -0.547 175.985 176.600 -0.113 0.000 1.062 125 K CA -0.191 56.037 56.287 -0.098 0.000 0.934 125 K CB 0.880 33.309 32.500 -0.118 0.000 1.027 125 K HN 0.404 nan 8.250 nan 0.000 0.478 126 I N 5.018 125.498 120.570 -0.150 0.000 2.359 126 I HA 0.378 4.548 4.170 -0.000 0.000 0.294 126 I C 0.403 176.385 176.117 -0.224 0.000 0.987 126 I CA -0.771 60.436 61.300 -0.154 0.000 1.225 126 I CB 0.869 38.757 38.000 -0.187 0.000 1.366 126 I HN 0.379 nan 8.210 nan 0.000 0.466 127 I N 5.898 126.428 120.570 -0.066 0.000 2.389 127 I HA 0.311 4.481 4.170 -0.000 0.000 0.288 127 I C -0.661 175.605 176.117 0.247 0.000 0.999 127 I CA -0.555 60.766 61.300 0.035 0.000 1.129 127 I CB 1.424 39.527 38.000 0.172 0.000 1.288 127 I HN 0.207 nan 8.210 nan 0.000 0.444 128 F N 3.681 123.678 119.950 0.078 0.000 2.410 128 F HA 0.487 5.014 4.527 -0.000 0.000 0.348 128 F C 1.013 176.875 175.800 0.104 0.000 1.106 128 F CA -1.360 56.632 58.000 -0.013 0.000 1.163 128 F CB 1.234 40.212 39.000 -0.037 0.000 1.129 128 F HN 0.367 nan 8.300 nan 0.000 0.516 129 G N 4.596 113.455 108.800 0.098 0.000 2.370 129 G HA2 0.643 4.603 3.960 -0.000 0.000 0.317 129 G HA3 0.643 4.603 3.960 -0.000 0.000 0.317 129 G C -0.936 174.075 174.900 0.184 0.000 1.162 129 G CA -0.458 44.773 45.100 0.220 0.000 0.922 129 G HN 0.533 nan 8.290 nan 0.000 0.454 130 I N 1.726 122.464 120.570 0.280 0.000 2.436 130 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 130 I C -0.615 175.662 176.117 0.267 0.000 1.010 130 I CA -0.987 60.422 61.300 0.182 0.000 1.098 130 I CB 2.326 40.413 38.000 0.144 0.000 1.266 130 I HN 0.450 nan 8.210 nan 0.000 0.434 131 W N 9.325 130.631 121.300 0.009 0.000 2.322 131 W HA 0.191 4.851 4.660 -0.000 0.000 0.328 131 W C -1.946 174.514 176.519 -0.098 0.000 1.395 131 W CA -1.688 55.625 57.345 -0.054 0.000 1.267 131 W CB 0.417 29.847 29.460 -0.049 0.000 1.259 131 W HN 0.364 nan 8.180 nan 0.000 0.560 132 P HA -0.181 nan 4.420 nan 0.000 0.217 132 P C -1.274 175.694 177.300 -0.554 0.000 1.148 132 P CA 2.249 64.961 63.100 -0.648 0.000 0.828 132 P CB -0.595 30.208 31.700 -1.495 0.000 0.783 133 P HA -0.132 nan 4.420 nan 0.000 0.217 133 P C 1.260 178.427 177.300 -0.222 0.000 1.148 133 P CA 1.424 64.213 63.100 -0.519 0.000 0.828 133 P CB -0.398 30.772 31.700 -0.883 0.000 0.783 134 V N -5.792 114.063 119.914 -0.098 0.000 3.319 134 V HA 0.190 4.310 4.120 -0.000 0.000 0.317 134 V C 1.775 177.960 176.094 0.151 0.000 1.411 134 V CA -0.226 62.112 62.300 0.064 0.000 1.112 134 V CB -1.381 30.526 31.823 0.141 0.000 1.031 134 V HN -0.052 nan 8.190 nan 0.000 0.448 135 Y N 2.622 122.911 120.300 -0.019 0.000 2.114 135 Y HA -0.107 4.443 4.550 -0.000 0.000 0.284 135 Y C 2.300 178.274 175.900 0.123 0.000 1.143 135 Y CA 2.415 60.540 58.100 0.041 0.000 1.135 135 Y CB -0.332 38.101 38.460 -0.045 0.000 0.980 135 Y HN 0.349 nan 8.280 nan 0.000 0.499 136 N N 0.510 119.187 118.700 -0.037 0.000 2.043 136 N HA -0.198 4.542 4.740 -0.000 0.000 0.193 136 N C 1.881 177.363 175.510 -0.045 0.000 1.037 136 N CA 1.669 54.652 53.050 -0.111 0.000 0.851 136 N CB -0.787 37.690 38.487 -0.016 0.000 1.027 136 N HN 0.473 nan 8.380 nan 0.000 0.422 137 I N 0.394 120.980 120.570 0.028 0.000 2.286 137 I HA -0.170 3.999 4.170 -0.000 0.000 0.248 137 I C 1.930 178.107 176.117 0.100 0.000 1.115 137 I CA 0.870 62.198 61.300 0.046 0.000 1.392 137 I CB -0.564 37.473 38.000 0.062 0.000 1.065 137 I HN 0.050 nan 8.210 nan 0.000 0.418 138 F N 0.196 120.177 119.950 0.052 0.000 2.134 138 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 138 F C 2.321 178.216 175.800 0.159 0.000 1.097 138 F CA 1.706 59.819 58.000 0.189 0.000 1.264 138 F CB -0.206 38.898 39.000 0.173 0.000 1.001 138 F HN 0.002 nan 8.300 nan 0.000 0.479 139 M N 0.496 120.196 119.600 0.166 0.000 2.065 139 M HA -0.246 4.234 4.480 -0.000 0.000 0.259 139 M C 2.287 178.586 176.300 -0.002 0.000 1.069 139 M CA 1.754 57.084 55.300 0.050 0.000 1.110 139 M CB -1.519 30.990 32.600 -0.152 0.000 1.328 139 M HN 0.150 nan 8.290 nan 0.000 0.405 140 K N 0.201 120.566 120.400 -0.059 0.000 2.074 140 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 140 K C 1.613 178.097 176.600 -0.192 0.000 1.048 140 K CA 1.587 57.818 56.287 -0.093 0.000 0.926 140 K CB -0.012 32.441 32.500 -0.078 0.000 0.713 140 K HN 0.288 nan 8.250 nan 0.000 0.444 141 N N -0.257 118.252 118.700 -0.318 0.000 2.270 141 N HA -0.158 4.582 4.740 -0.000 0.000 0.181 141 N C 1.469 176.445 175.510 -0.889 0.000 1.016 141 N CA 0.848 53.499 53.050 -0.666 0.000 0.870 141 N CB -0.372 37.559 38.487 -0.927 0.000 0.979 141 N HN 0.290 nan 8.380 nan 0.000 0.431 142 Y N 1.857 121.712 120.300 -0.741 0.000 2.109 142 Y HA -0.133 4.417 4.550 -0.000 0.000 0.285 142 Y C 2.411 178.177 175.900 -0.224 0.000 1.131 142 Y CA 1.747 59.606 58.100 -0.402 0.000 1.121 142 Y CB -0.177 38.239 38.460 -0.074 0.000 0.987 142 Y HN -0.101 nan 8.280 nan 0.000 0.495 143 K N -0.140 120.175 120.400 -0.143 0.000 2.155 143 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 143 K C 0.952 177.431 176.600 -0.202 0.000 1.052 143 K CA 1.305 57.486 56.287 -0.176 0.000 0.948 143 K CB -0.117 32.361 32.500 -0.036 0.000 0.728 143 K HN 0.256 nan 8.250 nan 0.000 0.448 144 N N 0.342 118.912 118.700 -0.217 0.000 2.421 144 N HA 0.041 4.781 4.740 -0.000 0.000 0.201 144 N C 0.349 175.717 175.510 -0.237 0.000 1.198 144 N CA 0.902 53.832 53.050 -0.201 0.000 0.838 144 N CB 0.553 38.931 38.487 -0.183 0.000 1.011 144 N HN 0.408 nan 8.380 nan 0.000 0.463 145 G N 0.805 109.430 108.800 -0.291 0.000 2.187 145 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.261 145 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.261 145 G C 1.327 176.084 174.900 -0.240 0.000 1.000 145 G CA 0.631 45.580 45.100 -0.252 0.000 0.718 145 G HN 0.239 nan 8.290 nan 0.000 0.519 146 K N -0.491 119.680 120.400 -0.382 0.000 2.057 146 K HA 0.008 4.328 4.320 -0.000 0.000 0.207 146 K C 1.872 178.382 176.600 -0.150 0.000 1.049 146 K CA 1.326 57.413 56.287 -0.333 0.000 0.931 146 K CB -0.379 31.819 32.500 -0.504 0.000 0.714 146 K HN 0.487 nan 8.250 nan 0.000 0.440 147 F N 1.820 121.689 119.950 -0.136 0.000 2.811 147 F HA 0.031 4.558 4.527 -0.000 0.000 0.301 147 F C 1.569 177.382 175.800 0.023 0.000 1.151 147 F CA -0.352 57.576 58.000 -0.121 0.000 1.412 147 F CB -0.609 38.308 39.000 -0.138 0.000 1.113 147 F HN -0.024 nan 8.300 nan 0.000 0.579 148 D N 0.498 120.969 120.400 0.117 0.000 2.123 148 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 148 D C 1.809 178.180 176.300 0.119 0.000 0.992 148 D CA 1.091 55.147 54.000 0.094 0.000 0.833 148 D CB -0.191 40.609 40.800 0.001 0.000 0.954 148 D HN 0.274 nan 8.370 nan 0.000 0.455 149 N N 1.016 119.772 118.700 0.094 0.000 2.244 149 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 149 N C 0.990 176.584 175.510 0.139 0.000 1.016 149 N CA 0.789 53.892 53.050 0.089 0.000 0.866 149 N CB -0.044 38.475 38.487 0.053 0.000 0.980 149 N HN 0.291 nan 8.380 nan 0.000 0.430 150 D N 0.500 121.016 120.400 0.193 0.000 2.323 150 D HA 0.050 4.690 4.640 -0.000 0.000 0.209 150 D C 1.179 177.791 176.300 0.520 0.000 0.973 150 D CA 0.435 54.608 54.000 0.288 0.000 0.874 150 D CB 0.075 40.922 40.800 0.078 0.000 0.930 150 D HN 0.305 nan 8.370 nan 0.000 0.521 151 M N 0.661 120.534 119.600 0.454 0.000 2.571 151 M HA 0.216 4.696 4.480 -0.000 0.000 0.235 151 M C 0.530 176.946 176.300 0.193 0.000 1.216 151 M CA 0.036 55.561 55.300 0.376 0.000 0.979 151 M CB 0.552 33.379 32.600 0.379 0.000 1.616 151 M HN -0.165 nan 8.290 nan 0.000 0.469 159 M N 1.971 121.599 119.600 0.046 0.000 2.245 159 M HA 0.136 4.616 4.480 -0.000 0.000 0.330 159 M C 0.274 176.579 176.300 0.009 0.000 1.098 159 M CA 0.397 55.697 55.300 0.002 0.000 1.172 159 M CB 0.286 32.868 32.600 -0.030 0.000 1.467 159 M HN 0.560 nan 8.290 nan 0.000 0.454 160 N N 2.396 121.074 118.700 -0.038 0.000 3.112 160 N HA 0.333 5.073 4.740 -0.000 0.000 0.270 160 N C -1.191 174.256 175.510 -0.104 0.000 1.385 160 N CA -0.281 52.743 53.050 -0.043 0.000 0.986 160 N CB 0.233 38.694 38.487 -0.044 0.000 1.261 160 N HN 0.496 nan 8.380 nan 0.000 0.495 161 I N 3.151 123.659 120.570 -0.103 0.000 2.311 161 I HA -0.013 4.157 4.170 -0.000 0.000 0.297 161 I C 1.527 177.536 176.117 -0.180 0.000 1.131 161 I CA -0.158 60.988 61.300 -0.258 0.000 1.289 161 I CB 0.717 38.523 38.000 -0.325 0.000 1.446 161 I HN 0.515 nan 8.210 nan 0.000 0.524 162 L N 4.153 125.250 121.223 -0.211 0.000 2.131 162 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 162 L C 0.335 177.150 176.870 -0.091 0.000 1.092 162 L CA 1.767 56.502 54.840 -0.175 0.000 0.759 162 L CB 0.091 41.945 42.059 -0.342 0.000 0.903 162 L HN 0.722 nan 8.230 nan 0.000 0.435 163 D N -2.058 118.269 120.400 -0.121 0.000 2.728 163 D HA 0.323 4.963 4.640 -0.000 0.000 0.249 163 D C -1.293 175.015 176.300 0.014 0.000 1.225 163 D CA -0.369 53.642 54.000 0.018 0.000 0.748 163 D CB 1.228 42.120 40.800 0.154 0.000 1.326 163 D HN -0.136 nan 8.370 nan 0.000 0.426 164 M N 2.392 122.075 119.600 0.138 0.000 2.124 164 M HA 0.434 4.914 4.480 -0.000 0.000 0.280 164 M C -1.082 175.440 176.300 0.371 0.000 0.954 164 M CA -0.544 54.914 55.300 0.264 0.000 0.958 164 M CB 1.778 34.536 32.600 0.263 0.000 1.611 164 M HN 0.145 nan 8.290 nan 0.000 0.449 165 L N 3.596 125.035 121.223 0.359 0.000 2.342 165 L HA 0.723 5.063 4.340 -0.000 0.000 0.271 165 L C -2.416 174.539 176.870 0.142 0.000 1.008 165 L CA -2.189 52.806 54.840 0.257 0.000 0.818 165 L CB 1.970 44.172 42.059 0.237 0.000 1.296 165 L HN 0.307 nan 8.230 nan 0.000 0.427 166 P HA 0.186 nan 4.420 nan 0.000 0.271 166 P C -1.219 176.210 177.300 0.215 0.000 1.216 166 P CA 0.107 63.024 63.100 -0.305 0.000 0.771 166 P CB 0.380 31.777 31.700 -0.504 0.000 0.864 167 F N 2.592 122.606 119.950 0.107 0.000 2.630 167 F HA 0.411 4.938 4.527 -0.000 0.000 0.325 167 F C -1.815 174.181 175.800 0.327 0.000 1.184 167 F CA -0.775 57.388 58.000 0.272 0.000 1.011 167 F CB 1.661 40.855 39.000 0.322 0.000 1.268 167 F HN 0.104 nan 8.300 nan 0.000 0.480 168 D N 4.634 124.859 120.400 -0.291 0.000 2.505 168 D HA 0.468 5.108 4.640 -0.000 0.000 0.250 168 D C 0.184 176.154 176.300 -0.550 0.000 1.164 168 D CA -0.079 53.806 54.000 -0.191 0.000 0.870 168 D CB 2.147 43.214 40.800 0.445 0.000 1.160 168 D HN 0.721 nan 8.370 nan 0.000 0.549 169 A N 2.582 124.934 122.820 -0.780 0.000 2.235 169 A HA 0.019 4.339 4.320 -0.000 0.000 0.208 169 A C 1.728 179.191 177.584 -0.202 0.000 1.172 169 A CA 0.411 52.187 52.037 -0.435 0.000 0.786 169 A CB -0.002 18.861 19.000 -0.228 0.000 0.804 169 A HN 0.451 nan 8.150 nan 0.000 0.479 170 S N -0.513 114.985 115.700 -0.336 0.000 2.461 170 S HA 0.148 4.618 4.470 -0.000 0.000 0.228 170 S C -0.134 174.193 174.600 -0.455 0.000 1.005 170 S CA 0.399 58.311 58.200 -0.480 0.000 0.942 170 S CB -0.187 62.505 63.200 -0.847 0.000 0.776 170 S HN 0.484 nan 8.310 nan 0.000 0.514 171 F N 1.948 121.945 119.950 0.078 0.000 2.426 171 F HA 0.427 4.954 4.527 -0.000 0.000 0.348 171 F C 0.819 176.664 175.800 0.075 0.000 1.124 171 F CA -1.856 56.193 58.000 0.080 0.000 1.008 171 F CB 1.003 40.057 39.000 0.090 0.000 1.139 171 F HN -0.117 nan 8.300 nan 0.000 0.452 172 D N 0.504 121.064 120.400 0.267 0.000 2.137 172 D HA -0.021 4.619 4.640 -0.000 0.000 0.202 172 D C 1.052 177.342 176.300 -0.017 0.000 0.970 172 D CA 1.423 55.531 54.000 0.179 0.000 0.837 172 D CB 0.268 41.247 40.800 0.300 0.000 0.981 172 D HN 0.577 nan 8.370 nan 0.000 0.475 173 T N -3.735 110.839 114.554 0.034 0.000 2.865 173 T HA 0.624 4.974 4.350 -0.000 0.000 0.294 173 T C 1.013 175.676 174.700 -0.062 0.000 1.119 173 T CA -0.241 61.824 62.100 -0.059 0.000 1.007 173 T CB 1.986 70.838 68.868 -0.025 0.000 1.225 173 T HN -0.108 nan 8.240 nan 0.000 0.515 174 A N 0.898 123.645 122.820 -0.120 0.000 1.986 174 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 174 A C 2.136 179.638 177.584 -0.136 0.000 1.171 174 A CA 1.965 53.898 52.037 -0.173 0.000 0.640 174 A CB -1.311 17.592 19.000 -0.162 0.000 0.811 174 A HN 0.943 nan 8.150 nan 0.000 0.451 175 N N -0.413 118.243 118.700 -0.072 0.000 2.453 175 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 175 N C 0.436 175.926 175.510 -0.033 0.000 1.041 175 N CA 1.196 54.219 53.050 -0.046 0.000 0.900 175 N CB -0.155 38.325 38.487 -0.012 0.000 0.961 175 N HN 0.441 nan 8.380 nan 0.000 0.443 176 D N 0.483 120.875 120.400 -0.014 0.000 2.323 176 D HA 0.066 4.706 4.640 -0.000 0.000 0.209 176 D C 0.529 176.803 176.300 -0.043 0.000 0.973 176 D CA 0.139 54.181 54.000 0.070 0.000 0.874 176 D CB 0.500 41.438 40.800 0.229 0.000 0.930 176 D HN 0.354 nan 8.370 nan 0.000 0.521 177 I N 3.029 123.383 120.570 -0.359 0.000 2.581 177 I HA -0.053 4.117 4.170 -0.000 0.000 0.285 177 I C 0.405 176.330 176.117 -0.319 0.000 1.129 177 I CA -0.382 60.473 61.300 -0.742 0.000 1.397 177 I CB 0.153 37.752 38.000 -0.669 0.000 1.399 177 I HN -0.077 nan 8.210 nan 0.000 0.537 178 D N 5.233 125.511 120.400 -0.203 0.000 2.362 178 D HA 0.024 4.664 4.640 -0.000 0.000 0.242 178 D C 0.816 177.059 176.300 -0.095 0.000 1.132 178 D CA -0.513 53.445 54.000 -0.069 0.000 0.907 178 D CB 0.961 41.774 40.800 0.022 0.000 1.195 178 D HN 0.369 nan 8.370 nan 0.000 0.429 179 E N 0.747 120.913 120.200 -0.057 0.000 2.085 179 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 179 E C 1.581 178.152 176.600 -0.049 0.000 0.994 179 E CA 1.056 57.426 56.400 -0.050 0.000 0.801 179 E CB -0.218 29.463 29.700 -0.030 0.000 0.743 179 E HN 0.799 nan 8.360 nan 0.000 0.453 180 E N 0.208 120.382 120.200 -0.042 0.000 2.031 180 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 180 E C 1.899 178.452 176.600 -0.078 0.000 0.994 180 E CA 1.721 58.096 56.400 -0.043 0.000 0.800 180 E CB 0.081 29.764 29.700 -0.028 0.000 0.752 180 E HN 0.135 nan 8.360 nan 0.000 0.447 181 T N 0.919 115.400 114.554 -0.121 0.000 2.684 181 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 181 T C 1.831 176.400 174.700 -0.219 0.000 1.036 181 T CA 1.655 63.595 62.100 -0.266 0.000 1.148 181 T CB -0.225 68.476 68.868 -0.278 0.000 0.863 181 T HN 0.140 nan 8.240 nan 0.000 0.436 182 K N 0.859 121.182 120.400 -0.128 0.000 2.113 182 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 182 K C 1.779 178.390 176.600 0.019 0.000 1.047 182 K CA 1.357 57.629 56.287 -0.026 0.000 0.928 182 K CB 0.007 32.475 32.500 -0.053 0.000 0.716 182 K HN 0.190 nan 8.250 nan 0.000 0.446 183 N N 0.542 119.236 118.700 -0.010 0.000 2.299 183 N HA -0.058 4.682 4.740 -0.000 0.000 0.187 183 N C -0.108 175.413 175.510 0.018 0.000 1.099 183 N CA 0.077 53.133 53.050 0.009 0.000 0.867 183 N CB -0.225 38.261 38.487 -0.003 0.000 0.974 183 N HN 0.223 nan 8.380 nan 0.000 0.477 184 N N 1.547 120.251 118.700 0.006 0.000 2.395 184 N HA -0.101 4.639 4.740 -0.000 0.000 0.246 184 N C 1.309 176.862 175.510 0.072 0.000 1.246 184 N CA -0.015 53.050 53.050 0.024 0.000 0.879 184 N CB 0.858 39.339 38.487 -0.012 0.000 1.098 184 N HN -0.139 nan 8.380 nan 0.000 0.444 185 K N 2.346 122.776 120.400 0.050 0.000 2.127 185 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 185 K C 1.689 178.317 176.600 0.048 0.000 1.047 185 K CA 1.753 58.064 56.287 0.041 0.000 0.927 185 K CB -0.024 32.490 32.500 0.024 0.000 0.716 185 K HN 0.637 nan 8.250 nan 0.000 0.450 186 R N -1.708 118.837 120.500 0.074 0.000 2.265 186 R HA 0.133 4.473 4.340 -0.000 0.000 0.194 186 R C 0.935 177.179 176.300 -0.094 0.000 0.931 186 R CA 0.427 56.526 56.100 -0.002 0.000 1.032 186 R CB 0.174 30.445 30.300 -0.049 0.000 0.980 186 R HN 0.302 nan 8.270 nan 0.000 0.497 187 Y N -0.323 119.897 120.300 -0.133 0.000 2.458 187 Y HA 0.131 4.681 4.550 -0.000 0.000 0.256 187 Y C 1.579 177.440 175.900 -0.066 0.000 1.159 187 Y CA -0.562 57.420 58.100 -0.197 0.000 1.261 187 Y CB 0.180 38.505 38.460 -0.225 0.000 1.119 187 Y HN 0.083 nan 8.280 nan 0.000 0.524 188 N N 0.665 119.426 118.700 0.101 0.000 2.096 188 N HA -0.295 4.445 4.740 -0.000 0.000 0.198 188 N C 1.216 176.783 175.510 0.094 0.000 1.017 188 N CA 2.431 55.534 53.050 0.089 0.000 0.889 188 N CB -0.089 38.434 38.487 0.059 0.000 1.081 188 N HN 0.312 nan 8.380 nan 0.000 0.549 189 M N -4.062 115.589 119.600 0.086 0.000 3.078 189 M HA -0.111 4.369 4.480 -0.000 0.000 0.229 189 M C -1.413 174.933 176.300 0.078 0.000 0.539 189 M CA 0.372 55.715 55.300 0.071 0.000 0.876 189 M CB -0.956 31.678 32.600 0.056 0.000 3.111 189 M HN 0.107 nan 8.290 nan 0.000 0.305 190 L N 0.165 121.448 121.223 0.100 0.000 2.350 190 L HA 0.726 5.066 4.340 -0.000 0.000 0.260 190 L C -0.127 176.904 176.870 0.269 0.000 1.015 190 L CA -0.199 54.706 54.840 0.109 0.000 0.821 190 L CB 2.066 44.078 42.059 -0.077 0.000 1.370 190 L HN 0.304 nan 8.230 nan 0.000 0.416 191 Q N 0.777 120.718 119.800 0.235 0.000 2.544 191 Q HA 0.521 4.861 4.340 -0.000 0.000 0.291 191 Q C -0.675 175.377 176.000 0.087 0.000 1.068 191 Q CA -1.054 54.836 55.803 0.146 0.000 0.785 191 Q CB 1.353 30.120 28.738 0.049 0.000 1.481 191 Q HN 0.504 nan 8.270 nan 0.000 0.430 192 N N 0.225 118.851 118.700 -0.122 0.000 2.714 192 N HA -0.213 4.527 4.740 -0.000 0.000 0.252 192 N C -0.554 174.952 175.510 -0.007 0.000 1.014 192 N CA 1.337 54.322 53.050 -0.107 0.000 0.735 192 N CB -1.138 37.330 38.487 -0.031 0.000 0.924 192 N HN 0.711 nan 8.380 nan 0.000 0.540 193 Y N -2.463 117.884 120.300 0.078 0.000 2.481 193 Y HA 0.247 4.797 4.550 -0.000 0.000 0.247 193 Y C 1.410 177.440 175.900 0.218 0.000 1.151 193 Y CA -0.144 58.046 58.100 0.151 0.000 1.238 193 Y CB -0.182 38.331 38.460 0.089 0.000 1.179 193 Y HN 0.087 nan 8.280 nan 0.000 0.524 194 T N -1.768 112.804 114.554 0.029 0.000 2.732 194 T HA 0.221 4.571 4.350 -0.000 0.000 0.287 194 T C 1.245 176.078 174.700 0.223 0.000 0.993 194 T CA -0.284 61.899 62.100 0.139 0.000 0.966 194 T CB 0.916 69.778 68.868 -0.010 0.000 1.047 194 T HN 0.283 nan 8.240 nan 0.000 0.527 195 I N 0.175 120.865 120.570 0.198 0.000 2.193 195 I HA -0.057 4.113 4.170 -0.000 0.000 0.240 195 I C 2.971 179.047 176.117 -0.068 0.000 1.084 195 I CA 1.577 63.042 61.300 0.274 0.000 1.365 195 I CB -0.482 37.693 38.000 0.291 0.000 1.064 195 I HN 0.885 nan 8.210 nan 0.000 0.410 196 E N 1.155 121.050 120.200 -0.508 0.000 2.097 196 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 196 E C 1.622 178.066 176.600 -0.260 0.000 1.000 196 E CA 1.851 57.862 56.400 -0.647 0.000 0.804 196 E CB 0.064 29.329 29.700 -0.724 0.000 0.740 196 E HN 0.404 nan 8.360 nan 0.000 0.454 197 D N -0.060 120.242 120.400 -0.164 0.000 2.117 197 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 197 D C 2.131 178.384 176.300 -0.079 0.000 0.982 197 D CA 1.681 55.616 54.000 -0.108 0.000 0.828 197 D CB -0.224 40.511 40.800 -0.109 0.000 0.967 197 D HN 0.326 nan 8.370 nan 0.000 0.464 198 V N -0.614 119.288 119.914 -0.020 0.000 2.453 198 V HA -0.025 4.095 4.120 -0.000 0.000 0.247 198 V C 2.356 178.294 176.094 -0.259 0.000 1.048 198 V CA 1.373 63.639 62.300 -0.057 0.000 1.049 198 V CB -1.064 30.788 31.823 0.049 0.000 0.672 198 V HN 0.103 nan 8.190 nan 0.000 0.457 199 A N 1.739 124.311 122.820 -0.413 0.000 1.849 199 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 199 A C 2.090 179.456 177.584 -0.364 0.000 1.202 199 A CA 2.698 54.274 52.037 -0.769 0.000 0.629 199 A CB -1.346 17.212 19.000 -0.737 0.000 0.834 199 A HN 0.705 nan 8.150 nan 0.000 0.447 200 N N -0.511 118.066 118.700 -0.206 0.000 2.036 200 N HA -0.211 4.529 4.740 -0.000 0.000 0.195 200 N C 1.718 177.190 175.510 -0.063 0.000 1.037 200 N CA 1.418 54.418 53.050 -0.084 0.000 0.855 200 N CB -0.320 38.129 38.487 -0.064 0.000 1.033 200 N HN 0.398 nan 8.380 nan 0.000 0.423 201 L N 1.680 122.853 121.223 -0.084 0.000 1.990 201 L HA -0.144 4.196 4.340 -0.000 0.000 0.213 201 L C 1.888 178.722 176.870 -0.059 0.000 1.072 201 L CA 1.513 56.312 54.840 -0.067 0.000 0.755 201 L CB -0.724 41.308 42.059 -0.045 0.000 0.889 201 L HN 0.234 nan 8.230 nan 0.000 0.432 202 I N -1.027 119.511 120.570 -0.053 0.000 2.264 202 I HA -0.355 3.814 4.170 -0.000 0.000 0.248 202 I C 2.599 178.775 176.117 0.098 0.000 1.111 202 I CA 1.687 63.020 61.300 0.054 0.000 1.382 202 I CB -0.516 37.464 38.000 -0.034 0.000 1.060 202 I HN 0.501 nan 8.210 nan 0.000 0.418 203 H N 0.640 119.658 119.070 -0.087 0.000 2.389 203 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 203 H C 2.223 177.512 175.328 -0.067 0.000 1.081 203 H CA 1.434 57.444 56.048 -0.064 0.000 1.345 203 H CB 0.276 29.981 29.762 -0.096 0.000 1.393 203 H HN 0.434 nan 8.280 nan 0.000 0.520 204 Q N 0.516 120.214 119.800 -0.170 0.000 2.016 204 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 204 Q C 2.446 178.285 176.000 -0.269 0.000 0.978 204 Q CA 1.263 56.922 55.803 -0.240 0.000 0.833 204 Q CB 0.139 28.782 28.738 -0.159 0.000 0.895 204 Q HN 0.403 nan 8.270 nan 0.000 0.427 205 K N -0.417 119.783 120.400 -0.333 0.000 2.057 205 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 205 K C 1.092 177.271 176.600 -0.702 0.000 1.049 205 K CA 1.361 57.257 56.287 -0.651 0.000 0.931 205 K CB 0.124 31.969 32.500 -1.092 0.000 0.714 205 K HN 0.275 nan 8.250 nan 0.000 0.440 206 Y N -1.215 119.060 120.300 -0.041 0.000 2.563 206 Y HA 0.241 4.791 4.550 -0.000 0.000 0.250 206 Y C 0.953 176.851 175.900 -0.003 0.000 1.126 206 Y CA 0.043 58.135 58.100 -0.015 0.000 1.231 206 Y CB 1.086 39.552 38.460 0.009 0.000 1.288 206 Y HN 0.218 nan 8.280 nan 0.000 0.537 207 G N 1.223 110.065 108.800 0.070 0.000 2.542 207 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.235 207 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.235 207 G C -0.436 174.679 174.900 0.358 0.000 1.286 207 G CA -0.702 44.469 45.100 0.118 0.000 0.904 207 G HN 0.122 nan 8.290 nan 0.000 0.577 208 K N 0.481 121.049 120.400 0.280 0.000 2.185 208 K HA 0.586 4.906 4.320 -0.000 0.000 0.271 208 K C 0.890 177.564 176.600 0.124 0.000 1.013 208 K CA 0.201 56.590 56.287 0.169 0.000 0.943 208 K CB 1.035 33.592 32.500 0.095 0.000 0.998 208 K HN 0.674 nan 8.250 nan 0.000 0.468 209 I N -1.123 119.510 120.570 0.106 0.000 3.217 209 I HA 0.387 4.557 4.170 -0.000 0.000 0.308 209 I C -0.068 176.094 176.117 0.076 0.000 1.091 209 I CA -0.909 60.450 61.300 0.098 0.000 1.013 209 I CB 1.783 39.862 38.000 0.132 0.000 1.250 209 I HN 0.591 nan 8.210 nan 0.000 0.496 210 N N 0.631 119.366 118.700 0.058 0.000 2.118 210 N HA 0.367 5.107 4.740 -0.000 0.000 0.226 210 N C -0.706 174.817 175.510 0.022 0.000 1.305 210 N CA -0.296 52.776 53.050 0.036 0.000 0.890 210 N CB 0.673 39.173 38.487 0.022 0.000 1.118 210 N HN 0.557 nan 8.380 nan 0.000 0.511 211 M N 0.876 120.496 119.600 0.033 0.000 2.386 211 M HA 0.458 4.938 4.480 -0.000 0.000 0.293 211 M C -2.031 174.277 176.300 0.014 0.000 1.120 211 M CA -0.875 54.429 55.300 0.007 0.000 0.909 211 M CB 3.050 35.646 32.600 -0.007 0.000 1.661 211 M HN 0.017 nan 8.290 nan 0.000 0.452 212 L N 3.233 124.437 121.223 -0.032 0.000 2.464 212 L HA 0.768 5.108 4.340 -0.000 0.000 0.266 212 L C -1.791 175.008 176.870 -0.117 0.000 0.965 212 L CA -0.509 54.279 54.840 -0.086 0.000 0.833 212 L CB 2.283 44.268 42.059 -0.122 0.000 1.296 212 L HN 0.510 nan 8.230 nan 0.000 0.405 213 V N 4.570 124.378 119.914 -0.177 0.000 2.444 213 V HA 0.372 4.492 4.120 -0.000 0.000 0.294 213 V C -0.638 175.343 176.094 -0.189 0.000 1.022 213 V CA -0.610 61.596 62.300 -0.156 0.000 0.850 213 V CB 1.306 33.037 31.823 -0.153 0.000 0.992 213 V HN 0.768 nan 8.190 nan 0.000 0.426 214 H N 3.828 122.785 119.070 -0.190 0.000 2.640 214 H HA 0.400 4.956 4.556 -0.000 0.000 0.297 214 H C -0.247 175.005 175.328 -0.128 0.000 1.073 214 H CA 0.099 56.051 56.048 -0.160 0.000 1.305 214 H CB 1.543 31.234 29.762 -0.118 0.000 1.404 214 H HN 0.601 nan 8.280 nan 0.000 0.459 215 S N 6.700 122.237 115.700 -0.271 0.000 2.617 215 S HA 0.297 4.767 4.470 -0.000 0.000 0.237 215 S C -1.052 173.427 174.600 -0.202 0.000 1.142 215 S CA -0.659 57.452 58.200 -0.148 0.000 1.167 215 S CB -0.907 62.216 63.200 -0.129 0.000 1.068 215 S HN 0.646 nan 8.310 nan 0.000 0.470 216 L N -0.880 120.160 121.223 -0.305 0.000 2.409 216 L HA 1.132 5.472 4.340 -0.000 0.000 0.255 216 L C -0.922 175.861 176.870 -0.146 0.000 1.027 216 L CA -0.936 53.739 54.840 -0.275 0.000 0.834 216 L CB 1.461 43.291 42.059 -0.383 0.000 1.426 216 L HN 0.090 nan 8.230 nan 0.000 0.411 217 A N 1.114 123.836 122.820 -0.164 0.000 2.599 217 A HA 0.837 5.157 4.320 -0.000 0.000 0.294 217 A C -1.762 175.706 177.584 -0.193 0.000 1.055 217 A CA -0.422 51.551 52.037 -0.107 0.000 0.683 217 A CB 1.556 20.536 19.000 -0.032 0.000 1.278 217 A HN 0.799 nan 8.150 nan 0.000 0.412 218 N N -0.768 117.826 118.700 -0.177 0.000 2.710 218 N HA 0.738 5.478 4.740 -0.000 0.000 0.257 218 N C -1.499 173.925 175.510 -0.143 0.000 1.140 218 N CA 0.534 53.468 53.050 -0.194 0.000 0.953 218 N CB 2.210 40.517 38.487 -0.300 0.000 1.664 218 N HN 1.764 nan 8.380 nan 0.000 0.497 219 A N 2.078 124.828 122.820 -0.117 0.000 2.485 219 A HA 0.358 4.678 4.320 -0.000 0.000 0.285 219 A C 0.480 178.029 177.584 -0.058 0.000 1.045 219 A CA -0.495 51.483 52.037 -0.098 0.000 0.792 219 A CB 0.971 19.889 19.000 -0.138 0.000 1.307 219 A HN 0.651 nan 8.150 nan 0.000 0.406 220 K N 0.766 121.149 120.400 -0.028 0.000 2.152 220 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 220 K C 0.438 177.037 176.600 -0.003 0.000 1.048 220 K CA 1.783 58.070 56.287 -0.000 0.000 0.933 220 K CB 0.172 32.680 32.500 0.014 0.000 0.721 220 K HN 0.792 nan 8.250 nan 0.000 0.447 221 E N 0.439 120.631 120.200 -0.014 0.000 2.609 221 E HA 0.001 4.351 4.350 -0.000 0.000 0.208 221 E C 0.791 177.373 176.600 -0.031 0.000 1.013 221 E CA -0.143 56.253 56.400 -0.007 0.000 1.093 221 E CB 0.864 30.570 29.700 0.010 0.000 1.129 221 E HN -0.013 nan 8.360 nan 0.000 0.450 222 V N 0.823 120.700 119.914 -0.061 0.000 2.568 222 V HA -0.322 3.798 4.120 -0.000 0.000 0.253 222 V C 1.782 177.829 176.094 -0.077 0.000 1.072 222 V CA 2.049 64.282 62.300 -0.112 0.000 1.084 222 V CB -0.086 31.648 31.823 -0.148 0.000 0.676 222 V HN 0.377 nan 8.190 nan 0.000 0.469 223 Q N -0.523 119.263 119.800 -0.022 0.000 2.378 223 Q HA 0.022 4.362 4.340 -0.000 0.000 0.205 223 Q C 0.622 176.636 176.000 0.024 0.000 0.954 223 Q CA 0.548 56.362 55.803 0.019 0.000 0.901 223 Q CB 0.156 28.920 28.738 0.044 0.000 0.981 223 Q HN 0.592 nan 8.270 nan 0.000 0.483 224 K N 2.018 122.423 120.400 0.008 0.000 2.144 224 K HA 0.089 4.409 4.320 -0.000 0.000 0.270 224 K C -0.558 176.046 176.600 0.008 0.000 1.005 224 K CA -0.546 55.751 56.287 0.016 0.000 0.932 224 K CB 0.777 33.288 32.500 0.018 0.000 1.021 224 K HN 0.033 nan 8.250 nan 0.000 0.462 225 D N 1.037 121.448 120.400 0.018 0.000 2.354 225 D HA -0.036 4.604 4.640 -0.000 0.000 0.247 225 D C 0.971 177.287 176.300 0.026 0.000 1.138 225 D CA -0.602 53.408 54.000 0.017 0.000 0.958 225 D CB 0.611 41.426 40.800 0.024 0.000 1.144 225 D HN 0.266 nan 8.370 nan 0.000 0.458 226 L N 0.874 122.119 121.223 0.036 0.000 2.021 226 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 226 L C 2.032 178.922 176.870 0.034 0.000 1.074 226 L CA 1.636 56.510 54.840 0.058 0.000 0.760 226 L CB -0.617 41.486 42.059 0.072 0.000 0.889 226 L HN 0.658 nan 8.230 nan 0.000 0.433 227 L N -0.854 120.381 121.223 0.019 0.000 2.127 227 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 227 L C 1.294 178.164 176.870 0.000 0.000 1.089 227 L CA 1.771 56.612 54.840 0.003 0.000 0.757 227 L CB -0.309 41.753 42.059 0.005 0.000 0.899 227 L HN 0.481 nan 8.230 nan 0.000 0.434 228 N N -1.661 117.046 118.700 0.011 0.000 2.270 228 N HA 0.018 4.758 4.740 -0.000 0.000 0.198 228 N C -0.246 175.273 175.510 0.016 0.000 1.117 228 N CA -0.177 52.880 53.050 0.011 0.000 0.845 228 N CB 0.521 39.018 38.487 0.016 0.000 0.980 228 N HN 0.082 nan 8.380 nan 0.000 0.486 229 T N 0.460 115.029 114.554 0.024 0.000 2.869 229 T HA 0.184 4.534 4.350 -0.000 0.000 0.295 229 T C 0.630 175.348 174.700 0.029 0.000 0.987 229 T CA -0.577 61.550 62.100 0.043 0.000 1.109 229 T CB 1.097 70.023 68.868 0.096 0.000 0.932 229 T HN 0.161 nan 8.240 nan 0.000 0.518 230 S N 3.021 118.742 115.700 0.035 0.000 2.624 230 S HA 0.250 4.720 4.470 -0.000 0.000 0.263 230 S C 1.411 176.035 174.600 0.039 0.000 1.287 230 S CA -0.821 57.392 58.200 0.022 0.000 0.990 230 S CB 0.910 64.124 63.200 0.023 0.000 0.950 230 S HN 0.775 nan 8.310 nan 0.000 0.561 231 R N 1.020 121.528 120.500 0.014 0.000 2.081 231 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 231 R C 2.352 178.702 176.300 0.084 0.000 1.131 231 R CA 1.777 57.892 56.100 0.026 0.000 0.960 231 R CB -0.414 29.884 30.300 -0.002 0.000 0.856 231 R HN 0.859 nan 8.270 nan 0.000 0.436 232 K N -0.474 119.959 120.400 0.055 0.000 2.026 232 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 232 K C 1.934 178.569 176.600 0.060 0.000 1.048 232 K CA 1.792 58.109 56.287 0.050 0.000 0.929 232 K CB -0.423 32.096 32.500 0.032 0.000 0.713 232 K HN 0.321 nan 8.250 nan 0.000 0.439 233 G N 0.127 108.966 108.800 0.065 0.000 2.418 233 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 233 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 233 G C 1.436 176.382 174.900 0.077 0.000 1.158 233 G CA 0.926 46.060 45.100 0.057 0.000 0.771 233 G HN 0.480 nan 8.290 nan 0.000 0.545 234 Y N 1.092 121.381 120.300 -0.017 0.000 2.145 234 Y HA -0.049 4.501 4.550 -0.000 0.000 0.286 234 Y C 2.630 178.522 175.900 -0.014 0.000 1.145 234 Y CA 1.463 59.553 58.100 -0.017 0.000 1.148 234 Y CB -0.169 38.284 38.460 -0.011 0.000 0.981 234 Y HN 0.096 nan 8.280 nan 0.000 0.507 235 L N -0.117 121.205 121.223 0.165 0.000 2.083 235 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 235 L C 2.132 178.992 176.870 -0.016 0.000 1.083 235 L CA 1.775 56.654 54.840 0.065 0.000 0.752 235 L CB -0.682 41.428 42.059 0.085 0.000 0.899 235 L HN 0.276 nan 8.230 nan 0.000 0.433 236 D N 0.167 120.561 120.400 -0.011 0.000 2.104 236 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 236 D C 2.188 178.445 176.300 -0.071 0.000 0.994 236 D CA 1.439 55.418 54.000 -0.035 0.000 0.830 236 D CB 0.155 40.943 40.800 -0.020 0.000 0.959 236 D HN 0.267 nan 8.370 nan 0.000 0.452 237 A N -0.204 122.554 122.820 -0.104 0.000 1.877 237 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 237 A C 2.247 179.744 177.584 -0.144 0.000 1.186 237 A CA 1.244 53.194 52.037 -0.145 0.000 0.620 237 A CB -0.935 17.944 19.000 -0.202 0.000 0.822 237 A HN 0.344 nan 8.150 nan 0.000 0.443 238 L N -0.639 120.475 121.223 -0.182 0.000 2.093 238 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 238 L C 2.893 179.752 176.870 -0.019 0.000 1.085 238 L CA 1.723 56.489 54.840 -0.124 0.000 0.755 238 L CB -0.397 41.565 42.059 -0.160 0.000 0.904 238 L HN 0.461 nan 8.230 nan 0.000 0.435 239 S N -0.562 115.128 115.700 -0.016 0.000 2.348 239 S HA -0.179 4.291 4.470 -0.000 0.000 0.221 239 S C 2.113 176.742 174.600 0.048 0.000 1.033 239 S CA 1.302 59.523 58.200 0.035 0.000 1.010 239 S CB -0.036 63.154 63.200 -0.016 0.000 0.891 239 S HN 0.271 nan 8.310 nan 0.000 0.442 240 K N 0.851 121.234 120.400 -0.027 0.000 2.167 240 K HA 0.205 4.525 4.320 -0.000 0.000 0.203 240 K C 2.233 178.821 176.600 -0.020 0.000 1.052 240 K CA 0.985 57.234 56.287 -0.064 0.000 0.956 240 K CB -0.569 31.845 32.500 -0.144 0.000 0.735 240 K HN 0.359 nan 8.250 nan 0.000 0.451 241 S N 0.288 115.983 115.700 -0.010 0.000 2.483 241 S HA 0.092 4.562 4.470 -0.000 0.000 0.221 241 S C 1.784 176.406 174.600 0.037 0.000 1.030 241 S CA 0.315 58.534 58.200 0.032 0.000 0.925 241 S CB 0.411 63.600 63.200 -0.018 0.000 0.795 241 S HN 0.169 nan 8.310 nan 0.000 0.511 242 S N -0.066 115.641 115.700 0.011 0.000 2.979 242 S HA 0.205 4.675 4.470 -0.000 0.000 0.243 242 S C 1.420 176.016 174.600 -0.005 0.000 1.036 242 S CA -0.227 57.956 58.200 -0.028 0.000 0.846 242 S CB -0.661 62.529 63.200 -0.017 0.000 0.806 242 S HN 0.461 nan 8.310 nan 0.000 0.568 243 Y N 3.948 124.237 120.300 -0.019 0.000 2.207 243 Y HA -0.221 4.329 4.550 -0.000 0.000 0.287 243 Y C 2.594 178.523 175.900 0.048 0.000 1.156 243 Y CA 1.575 59.682 58.100 0.011 0.000 1.182 243 Y CB -0.604 37.866 38.460 0.017 0.000 0.979 243 Y HN 0.389 nan 8.280 nan 0.000 0.521 244 S N -0.166 115.571 115.700 0.061 0.000 2.402 244 S HA -0.272 4.198 4.470 -0.000 0.000 0.233 244 S C 1.964 176.599 174.600 0.059 0.000 1.030 244 S CA 1.484 59.743 58.200 0.098 0.000 1.003 244 S CB -1.165 62.154 63.200 0.198 0.000 0.813 244 S HN 0.503 nan 8.310 nan 0.000 0.477 245 L N 1.597 122.771 121.223 -0.081 0.000 2.027 245 L HA 0.148 4.488 4.340 -0.000 0.000 0.206 245 L C 2.289 179.051 176.870 -0.179 0.000 1.074 245 L CA 1.481 56.200 54.840 -0.202 0.000 0.745 245 L CB -0.640 41.114 42.059 -0.509 0.000 0.898 245 L HN 0.335 nan 8.230 nan 0.000 0.433 246 I N -0.899 119.499 120.570 -0.286 0.000 2.151 246 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 246 I C 2.677 178.620 176.117 -0.291 0.000 1.080 246 I CA 1.813 62.928 61.300 -0.309 0.000 1.339 246 I CB -0.549 37.197 38.000 -0.424 0.000 1.039 246 I HN 0.391 nan 8.210 nan 0.000 0.409 247 S N 0.473 115.923 115.700 -0.416 0.000 2.387 247 S HA -0.110 4.360 4.470 -0.000 0.000 0.226 247 S C 1.957 176.669 174.600 0.187 0.000 1.026 247 S CA 0.735 58.875 58.200 -0.100 0.000 0.972 247 S CB -0.227 62.965 63.200 -0.013 0.000 0.814 247 S HN 0.263 nan 8.310 nan 0.000 0.477 248 L N 1.557 122.875 121.223 0.158 0.000 2.012 248 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 248 L C 2.549 179.554 176.870 0.226 0.000 1.073 248 L CA 1.890 56.879 54.840 0.249 0.000 0.748 248 L CB -1.071 41.068 42.059 0.134 0.000 0.891 248 L HN 0.433 nan 8.230 nan 0.000 0.431 249 C N -0.888 118.451 119.300 0.064 0.000 2.432 249 C HA -0.168 4.292 4.460 -0.000 0.000 0.277 249 C C 2.767 177.750 174.990 -0.012 0.000 1.249 249 C CA 1.033 60.055 59.018 0.007 0.000 1.725 249 C CB -0.809 26.892 27.740 -0.066 0.000 2.028 249 C HN 0.536 nan 8.230 nan 0.000 0.477 250 K N 0.284 120.654 120.400 -0.049 0.000 2.074 250 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 250 K C 1.544 178.005 176.600 -0.232 0.000 1.048 250 K CA 2.023 58.201 56.287 -0.183 0.000 0.926 250 K CB -0.591 31.758 32.500 -0.252 0.000 0.713 250 K HN 0.635 nan 8.250 nan 0.000 0.444 251 Y N -1.707 118.634 120.300 0.068 0.000 2.448 251 Y HA 0.141 4.691 4.550 -0.000 0.000 0.289 251 Y C 1.546 177.404 175.900 -0.071 0.000 1.114 251 Y CA 0.575 58.685 58.100 0.016 0.000 1.235 251 Y CB 0.044 38.534 38.460 0.050 0.000 1.045 251 Y HN -0.026 nan 8.280 nan 0.000 0.554 252 F N -1.147 118.837 119.950 0.056 0.000 2.664 252 F HA -0.077 4.450 4.527 0.000 0.000 0.296 252 F C 2.168 177.914 175.800 -0.091 0.000 1.125 252 F CA 0.453 58.446 58.000 -0.012 0.000 1.444 252 F CB -0.200 38.807 39.000 0.012 0.000 1.114 252 F HN -0.107 nan 8.300 nan 0.000 0.576 253 V N -2.334 117.563 119.914 -0.028 0.000 2.594 253 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 253 V C 1.520 177.527 176.094 -0.144 0.000 1.069 253 V CA 2.154 64.325 62.300 -0.215 0.000 1.082 253 V CB -1.047 30.397 31.823 -0.632 0.000 0.680 253 V HN 0.400 nan 8.190 nan 0.000 0.469 254 N N 0.917 119.549 118.700 -0.114 0.000 2.457 254 N HA 0.161 4.901 4.740 -0.000 0.000 0.180 254 N C 1.493 176.890 175.510 -0.187 0.000 1.050 254 N CA 1.315 54.307 53.050 -0.096 0.000 0.906 254 N CB 0.034 38.467 38.487 -0.090 0.000 0.968 254 N HN 0.792 nan 8.380 nan 0.000 0.445 255 I N -2.379 118.062 120.570 -0.216 0.000 3.927 255 I HA 0.334 4.504 4.170 -0.000 0.000 0.332 255 I C -0.557 175.506 176.117 -0.090 0.000 1.485 255 I CA -0.161 60.962 61.300 -0.296 0.000 1.131 255 I CB 0.213 37.990 38.000 -0.371 0.000 1.092 255 I HN -0.159 nan 8.210 nan 0.000 0.410 256 M N 1.776 121.356 119.600 -0.033 0.000 2.465 256 M HA 0.505 4.985 4.480 -0.000 0.000 0.316 256 M C -0.455 175.862 176.300 0.027 0.000 1.121 256 M CA -0.606 54.709 55.300 0.025 0.000 0.934 256 M CB 2.475 35.101 32.600 0.044 0.000 1.692 256 M HN 0.040 nan 8.290 nan 0.000 0.444 257 K N 1.569 121.991 120.400 0.037 0.000 2.120 257 K HA 0.461 4.781 4.320 -0.000 0.000 0.245 257 K C -2.579 174.048 176.600 0.046 0.000 1.024 257 K CA -1.602 54.709 56.287 0.040 0.000 0.906 257 K CB -0.262 32.259 32.500 0.036 0.000 1.051 257 K HN 0.239 nan 8.250 nan 0.000 0.491 258 P HA 0.113 nan 4.420 nan 0.000 0.277 258 P C -1.253 176.061 177.300 0.023 0.000 1.240 258 P CA -0.444 62.679 63.100 0.039 0.000 0.798 258 P CB 0.510 32.230 31.700 0.034 0.000 0.979 259 Q N 0.588 120.396 119.800 0.013 0.000 2.788 259 Q HA 0.315 4.655 4.340 -0.000 0.000 0.278 259 Q C -0.293 175.707 176.000 -0.001 0.000 1.126 259 Q CA -0.213 55.595 55.803 0.008 0.000 1.017 259 Q CB 0.283 29.020 28.738 -0.002 0.000 1.219 259 Q HN 0.342 nan 8.270 nan 0.000 0.503 260 S N 0.380 116.084 115.700 0.007 0.000 2.617 260 S HA 0.461 4.931 4.470 -0.000 0.000 0.259 260 S C -0.008 174.580 174.600 -0.020 0.000 1.301 260 S CA -0.523 57.676 58.200 -0.002 0.000 0.984 260 S CB 1.219 64.426 63.200 0.012 0.000 0.954 260 S HN 0.418 nan 8.310 nan 0.000 0.572 261 S N -0.035 115.647 115.700 -0.030 0.000 2.541 261 S HA 0.697 5.167 4.470 -0.000 0.000 0.280 261 S C -1.316 173.253 174.600 -0.052 0.000 1.112 261 S CA -0.741 57.428 58.200 -0.051 0.000 0.925 261 S CB 0.336 63.490 63.200 -0.077 0.000 1.067 261 S HN 0.532 nan 8.310 nan 0.000 0.479 262 I N 5.027 125.561 120.570 -0.060 0.000 2.545 262 I HA 0.594 4.764 4.170 -0.000 0.000 0.292 262 I C -0.528 175.547 176.117 -0.071 0.000 1.040 262 I CA -0.955 60.306 61.300 -0.065 0.000 1.068 262 I CB 1.903 39.865 38.000 -0.065 0.000 1.251 262 I HN 0.687 nan 8.210 nan 0.000 0.424 263 I N 2.086 122.613 120.570 -0.071 0.000 2.828 263 I HA 0.827 4.997 4.170 -0.000 0.000 0.302 263 I C -0.324 175.760 176.117 -0.054 0.000 1.101 263 I CA -0.369 60.889 61.300 -0.069 0.000 1.031 263 I CB 2.333 40.291 38.000 -0.069 0.000 1.231 263 I HN 0.620 nan 8.210 nan 0.000 0.427 264 S N 4.045 119.708 115.700 -0.061 0.000 2.740 264 S HA 0.847 5.317 4.470 -0.000 0.000 0.300 264 S C -1.134 173.440 174.600 -0.042 0.000 1.147 264 S CA -0.777 57.408 58.200 -0.026 0.000 0.871 264 S CB 1.867 64.994 63.200 -0.121 0.000 1.173 264 S HN 0.588 nan 8.310 nan 0.000 0.510 265 L N 0.861 122.084 121.223 0.000 0.000 2.365 265 L HA 0.812 5.152 4.340 -0.000 0.000 0.273 265 L C 0.330 177.191 176.870 -0.016 0.000 1.000 265 L CA 0.054 54.868 54.840 -0.043 0.000 0.819 265 L CB 1.877 43.911 42.059 -0.041 0.000 1.284 265 L HN 1.047 nan 8.230 nan 0.000 0.418 266 T N 1.023 115.549 114.554 -0.047 0.000 2.716 266 T HA 0.693 5.042 4.350 -0.000 0.000 0.286 266 T C -1.989 172.751 174.700 0.066 0.000 1.052 266 T CA -0.351 61.750 62.100 0.002 0.000 1.024 266 T CB 1.123 69.956 68.868 -0.059 0.000 1.349 266 T HN 0.373 nan 8.240 nan 0.000 0.525 267 Y N 0.033 120.281 120.300 -0.087 0.000 2.504 267 Y HA 0.441 4.991 4.550 -0.000 0.000 0.344 267 Y C 0.602 176.455 175.900 -0.079 0.000 1.023 267 Y CA -0.938 57.095 58.100 -0.112 0.000 1.020 267 Y CB 1.526 39.865 38.460 -0.201 0.000 1.282 267 Y HN 0.908 nan 8.280 nan 0.000 0.454 268 H N 3.613 122.206 119.070 -0.796 0.000 2.543 268 H HA -0.002 4.554 4.556 -0.000 0.000 0.286 268 H C 1.683 176.703 175.328 -0.512 0.000 1.037 268 H CA 1.673 57.438 56.048 -0.472 0.000 1.250 268 H CB 0.125 29.718 29.762 -0.282 0.000 1.373 268 H HN 0.726 nan 8.280 nan 0.000 0.580 269 A N -0.284 122.046 122.820 -0.816 0.000 2.131 269 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 269 A C 2.551 179.996 177.584 -0.231 0.000 1.158 269 A CA 1.505 53.264 52.037 -0.465 0.000 0.665 269 A CB -0.779 17.946 19.000 -0.459 0.000 0.795 269 A HN 0.640 nan 8.150 nan 0.000 0.460 270 S N -1.069 114.517 115.700 -0.190 0.000 2.399 270 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 270 S C 1.747 176.267 174.600 -0.134 0.000 1.022 270 S CA 1.351 59.497 58.200 -0.089 0.000 0.983 270 S CB -0.192 62.980 63.200 -0.048 0.000 0.803 270 S HN 0.580 nan 8.310 nan 0.000 0.480 271 Q N 0.410 120.052 119.800 -0.263 0.000 2.394 271 Q HA 0.391 4.731 4.340 -0.000 0.000 0.218 271 Q C 0.006 175.810 176.000 -0.328 0.000 0.907 271 Q CA 0.771 56.414 55.803 -0.266 0.000 0.919 271 Q CB 0.272 28.867 28.738 -0.239 0.000 1.051 271 Q HN 0.435 nan 8.270 nan 0.000 0.538 272 K N 0.489 120.599 120.400 -0.484 0.000 2.477 272 K HA 0.419 4.739 4.320 -0.000 0.000 0.255 272 K C -0.720 175.754 176.600 -0.210 0.000 0.952 272 K CA -0.857 55.246 56.287 -0.307 0.000 0.826 272 K CB 2.821 35.141 32.500 -0.301 0.000 1.331 272 K HN -0.221 nan 8.250 nan 0.000 0.437 273 V N 1.862 121.717 119.914 -0.099 0.000 2.521 273 V HA 0.109 4.229 4.120 -0.000 0.000 0.286 273 V C 0.112 176.184 176.094 -0.037 0.000 1.034 273 V CA -0.443 61.828 62.300 -0.049 0.000 1.045 273 V CB 0.798 32.614 31.823 -0.012 0.000 0.974 273 V HN 0.364 nan 8.190 nan 0.000 0.480 274 V N 7.841 127.745 119.914 -0.017 0.000 2.305 274 V HA 0.306 4.426 4.120 -0.000 0.000 0.275 274 V C -2.238 173.884 176.094 0.046 0.000 1.020 274 V CA -1.609 60.704 62.300 0.021 0.000 0.811 274 V CB 1.470 33.314 31.823 0.036 0.000 1.031 274 V HN 0.786 nan 8.190 nan 0.000 0.439 275 P HA 0.348 nan 4.420 nan 0.000 0.268 275 P C 1.059 178.298 177.300 -0.103 0.000 1.204 275 P CA 1.130 64.235 63.100 0.009 0.000 0.768 275 P CB 0.917 32.642 31.700 0.042 0.000 0.842 276 G N 1.817 110.504 108.800 -0.187 0.000 2.254 276 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.225 276 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.225 276 G C -0.035 174.629 174.900 -0.393 0.000 1.003 276 G CA -0.406 44.341 45.100 -0.588 0.000 0.622 276 G HN 0.534 nan 8.290 nan 0.000 0.507 277 Y N 3.378 123.524 120.300 -0.257 0.000 2.570 277 Y HA 0.520 5.070 4.550 -0.000 0.000 0.336 277 Y C 1.132 176.990 175.900 -0.071 0.000 1.284 277 Y CA 0.228 58.254 58.100 -0.122 0.000 1.761 277 Y CB -0.255 38.215 38.460 0.016 0.000 1.724 277 Y HN 0.383 nan 8.280 nan 0.000 0.455 278 G N 0.593 109.276 108.800 -0.194 0.000 2.702 278 G HA2 0.451 4.411 3.960 -0.000 0.000 0.254 278 G HA3 0.451 4.411 3.960 -0.000 0.000 0.254 278 G C 0.717 175.527 174.900 -0.150 0.000 1.380 278 G CA -0.527 44.504 45.100 -0.115 0.000 1.042 278 G HN 0.972 nan 8.290 nan 0.000 0.557 279 G N -2.226 106.537 108.800 -0.061 0.000 2.162 279 G HA2 0.222 4.182 3.960 -0.000 0.000 0.260 279 G HA3 0.222 4.182 3.960 -0.000 0.000 0.260 279 G C 1.483 176.359 174.900 -0.040 0.000 0.976 279 G CA 1.186 46.259 45.100 -0.046 0.000 0.655 279 G HN 2.550 nan 8.290 nan 0.000 0.533 280 G N -1.542 107.248 108.800 -0.017 0.000 2.141 280 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 280 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 280 G C 1.194 175.992 174.900 -0.171 0.000 0.982 280 G CA 1.090 46.139 45.100 -0.085 0.000 0.662 280 G HN 0.649 nan 8.290 nan 0.000 0.527 281 M N 1.541 121.025 119.600 -0.194 0.000 2.159 281 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 281 M C 2.878 179.221 176.300 0.073 0.000 1.063 281 M CA 2.314 57.472 55.300 -0.236 0.000 1.110 281 M CB -1.316 30.850 32.600 -0.723 0.000 1.374 281 M HN 0.742 nan 8.290 nan 0.000 0.411 282 S N -0.135 115.684 115.700 0.199 0.000 2.359 282 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 282 S C 2.027 176.703 174.600 0.126 0.000 1.035 282 S CA 1.782 60.168 58.200 0.311 0.000 1.018 282 S CB -0.804 62.546 63.200 0.250 0.000 0.876 282 S HN 0.458 nan 8.310 nan 0.000 0.448 283 S N 2.993 118.725 115.700 0.054 0.000 2.368 283 S HA 0.052 4.522 4.470 -0.000 0.000 0.225 283 S C 2.333 176.902 174.600 -0.052 0.000 1.030 283 S CA 1.067 59.268 58.200 0.002 0.000 0.999 283 S CB -0.978 62.193 63.200 -0.049 0.000 0.844 283 S HN 0.808 nan 8.310 nan 0.000 0.459 284 A N 2.020 124.785 122.820 -0.092 0.000 1.933 284 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 284 A C 2.092 179.669 177.584 -0.011 0.000 1.175 284 A CA 1.213 53.203 52.037 -0.078 0.000 0.628 284 A CB -0.305 18.637 19.000 -0.097 0.000 0.814 284 A HN 0.217 nan 8.150 nan 0.000 0.444 285 K N -0.015 120.416 120.400 0.051 0.000 2.103 285 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 285 K C 2.196 178.803 176.600 0.011 0.000 1.052 285 K CA 1.238 57.558 56.287 0.056 0.000 0.945 285 K CB -0.827 31.751 32.500 0.130 0.000 0.722 285 K HN 0.444 nan 8.250 nan 0.000 0.443 286 A N 1.397 124.225 122.820 0.013 0.000 1.898 286 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 286 A C 2.394 179.975 177.584 -0.006 0.000 1.181 286 A CA 1.972 54.009 52.037 -0.001 0.000 0.620 286 A CB -0.544 18.461 19.000 0.008 0.000 0.819 286 A HN 0.274 nan 8.150 nan 0.000 0.442 287 A N -0.419 122.397 122.820 -0.007 0.000 1.898 287 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 287 A C 2.187 179.758 177.584 -0.023 0.000 1.181 287 A CA 1.453 53.486 52.037 -0.008 0.000 0.620 287 A CB -0.603 18.392 19.000 -0.008 0.000 0.819 287 A HN 0.685 nan 8.150 nan 0.000 0.442 288 L N -0.475 120.724 121.223 -0.039 0.000 2.083 288 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 288 L C 2.259 179.089 176.870 -0.067 0.000 1.083 288 L CA 2.031 56.828 54.840 -0.071 0.000 0.752 288 L CB -0.278 41.727 42.059 -0.092 0.000 0.899 288 L HN 0.482 nan 8.230 nan 0.000 0.433 289 E N -1.051 119.120 120.200 -0.049 0.000 2.107 289 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 289 E C 2.245 178.825 176.600 -0.034 0.000 0.982 289 E CA 1.154 57.526 56.400 -0.046 0.000 0.809 289 E CB -0.025 29.654 29.700 -0.037 0.000 0.756 289 E HN 0.470 nan 8.360 nan 0.000 0.459 290 S N 0.684 116.370 115.700 -0.024 0.000 2.355 290 S HA -0.161 4.309 4.470 -0.000 0.000 0.222 290 S C 1.425 176.014 174.600 -0.019 0.000 1.031 290 S CA 1.390 59.580 58.200 -0.017 0.000 0.993 290 S CB -0.179 63.016 63.200 -0.008 0.000 0.859 290 S HN 0.171 nan 8.310 nan 0.000 0.453 291 D N 0.671 121.058 120.400 -0.022 0.000 2.178 291 D HA -0.039 4.601 4.640 -0.000 0.000 0.201 291 D C 1.978 178.260 176.300 -0.031 0.000 0.980 291 D CA 1.154 55.143 54.000 -0.019 0.000 0.842 291 D CB -0.849 39.933 40.800 -0.031 0.000 0.948 291 D HN 0.385 nan 8.370 nan 0.000 0.472 292 T N 0.795 115.321 114.554 -0.047 0.000 2.720 292 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 292 T C 1.997 176.679 174.700 -0.029 0.000 1.037 292 T CA 0.946 63.016 62.100 -0.050 0.000 1.144 292 T CB 0.043 68.873 68.868 -0.064 0.000 0.864 292 T HN 0.173 nan 8.240 nan 0.000 0.444 293 R N 0.273 120.758 120.500 -0.024 0.000 2.070 293 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 293 R C 2.567 178.860 176.300 -0.011 0.000 1.138 293 R CA 1.246 57.336 56.100 -0.017 0.000 0.936 293 R CB -0.880 29.405 30.300 -0.024 0.000 0.839 293 R HN 0.227 nan 8.270 nan 0.000 0.429 294 V N 1.827 121.729 119.914 -0.020 0.000 2.287 294 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 294 V C 2.397 178.490 176.094 -0.002 0.000 1.053 294 V CA 1.761 64.043 62.300 -0.030 0.000 1.027 294 V CB -0.519 31.306 31.823 0.004 0.000 0.646 294 V HN 0.299 nan 8.190 nan 0.000 0.447 295 L N 0.115 121.360 121.223 0.035 0.000 2.042 295 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 295 L C 2.739 179.632 176.870 0.038 0.000 1.076 295 L CA 1.626 56.500 54.840 0.056 0.000 0.749 295 L CB -0.855 41.209 42.059 0.008 0.000 0.893 295 L HN 0.380 nan 8.230 nan 0.000 0.432 296 A N -0.744 122.088 122.820 0.019 0.000 1.972 296 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 296 A C 2.169 179.776 177.584 0.039 0.000 1.169 296 A CA 1.601 53.649 52.037 0.019 0.000 0.635 296 A CB -0.790 18.217 19.000 0.012 0.000 0.810 296 A HN 0.502 nan 8.150 nan 0.000 0.446 297 Y N 0.228 120.468 120.300 -0.099 0.000 2.109 297 Y HA -0.238 4.312 4.550 -0.000 0.000 0.285 297 Y C 2.543 178.401 175.900 -0.071 0.000 1.131 297 Y CA 2.237 60.256 58.100 -0.135 0.000 1.121 297 Y CB -0.506 37.796 38.460 -0.263 0.000 0.987 297 Y HN 0.469 nan 8.280 nan 0.000 0.495 298 H N 0.058 119.070 119.070 -0.097 0.000 2.357 298 H HA -0.095 4.461 4.556 -0.000 0.000 0.301 298 H C 2.449 177.758 175.328 -0.032 0.000 1.082 298 H CA 1.850 57.809 56.048 -0.148 0.000 1.342 298 H CB -0.551 29.234 29.762 0.038 0.000 1.389 298 H HN 0.388 nan 8.280 nan 0.000 0.511 299 L N -0.362 120.940 121.223 0.132 0.000 2.109 299 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 299 L C 2.718 179.657 176.870 0.115 0.000 1.086 299 L CA 0.987 55.911 54.840 0.141 0.000 0.760 299 L CB -0.628 41.446 42.059 0.024 0.000 0.910 299 L HN 0.289 nan 8.230 nan 0.000 0.437 300 G N -0.446 108.363 108.800 0.016 0.000 2.394 300 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.214 300 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.214 300 G C 1.745 176.618 174.900 -0.046 0.000 1.176 300 G CA 0.107 45.200 45.100 -0.011 0.000 0.786 300 G HN 0.096 nan 8.290 nan 0.000 0.533 301 R N 0.709 121.126 120.500 -0.139 0.000 2.062 301 R HA 0.012 4.352 4.340 -0.000 0.000 0.231 301 R C 2.220 178.440 176.300 -0.134 0.000 1.136 301 R CA 1.460 57.455 56.100 -0.176 0.000 0.948 301 R CB -1.140 28.947 30.300 -0.355 0.000 0.845 301 R HN 0.494 nan 8.270 nan 0.000 0.430 302 N N -1.334 117.292 118.700 -0.123 0.000 2.415 302 N HA -0.029 4.711 4.740 -0.000 0.000 0.176 302 N C 0.502 175.725 175.510 -0.477 0.000 1.042 302 N CA 0.525 53.399 53.050 -0.294 0.000 0.902 302 N CB 0.266 38.552 38.487 -0.336 0.000 0.986 302 N HN 0.210 nan 8.380 nan 0.000 0.447 303 Y N -0.885 119.383 120.300 -0.054 0.000 2.540 303 Y HA 0.234 4.784 4.550 -0.000 0.000 0.257 303 Y C 0.277 176.156 175.900 -0.035 0.000 1.090 303 Y CA -0.561 57.516 58.100 -0.039 0.000 1.242 303 Y CB 0.429 38.870 38.460 -0.032 0.000 1.325 303 Y HN -0.144 nan 8.280 nan 0.000 0.544 304 N N 1.438 120.186 118.700 0.080 0.000 2.721 304 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 304 N C -0.947 174.594 175.510 0.052 0.000 1.072 304 N CA 0.573 53.648 53.050 0.041 0.000 0.710 304 N CB -1.278 37.220 38.487 0.018 0.000 0.993 304 N HN 0.443 nan 8.380 nan 0.000 0.547 305 I N 0.475 121.088 120.570 0.073 0.000 2.460 305 I HA 0.342 4.512 4.170 -0.000 0.000 0.298 305 I C 0.822 176.940 176.117 0.003 0.000 0.989 305 I CA -0.754 60.565 61.300 0.031 0.000 1.173 305 I CB 1.461 39.471 38.000 0.016 0.000 1.338 305 I HN -0.014 nan 8.210 nan 0.000 0.456 306 R N 5.541 126.030 120.500 -0.020 0.000 2.598 306 R HA 0.739 5.079 4.340 -0.000 0.000 0.279 306 R C -0.945 175.329 176.300 -0.044 0.000 0.984 306 R CA -0.807 55.273 56.100 -0.033 0.000 0.999 306 R CB 2.230 32.499 30.300 -0.051 0.000 1.114 306 R HN 0.532 nan 8.270 nan 0.000 0.493 307 I N 1.529 122.073 120.570 -0.044 0.000 2.644 307 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 307 I C -1.527 174.558 176.117 -0.054 0.000 1.180 307 I CA -0.560 60.709 61.300 -0.053 0.000 1.040 307 I CB 1.782 39.751 38.000 -0.052 0.000 1.255 307 I HN 0.660 nan 8.210 nan 0.000 0.422 308 N N 3.411 122.073 118.700 -0.064 0.000 2.774 308 N HA 0.472 5.212 4.740 -0.000 0.000 0.264 308 N C -1.513 173.952 175.510 -0.074 0.000 1.415 308 N CA -0.523 52.490 53.050 -0.062 0.000 0.815 308 N CB 2.415 40.867 38.487 -0.058 0.000 1.514 308 N HN 0.486 nan 8.380 nan 0.000 0.523 309 T N 0.215 114.721 114.554 -0.081 0.000 2.912 309 T HA 0.613 4.963 4.350 -0.000 0.000 0.299 309 T C -1.086 173.539 174.700 -0.124 0.000 1.052 309 T CA -0.503 61.537 62.100 -0.101 0.000 0.996 309 T CB 0.671 69.474 68.868 -0.108 0.000 1.070 309 T HN 0.287 nan 8.240 nan 0.000 0.465 310 I N 3.477 123.964 120.570 -0.137 0.000 2.312 310 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 310 I C 0.475 176.451 176.117 -0.234 0.000 1.008 310 I CA -0.502 60.693 61.300 -0.174 0.000 1.226 310 I CB 1.720 39.625 38.000 -0.158 0.000 1.371 310 I HN 0.489 nan 8.210 nan 0.000 0.468 311 S N 6.032 121.516 115.700 -0.359 0.000 2.411 311 S HA 0.563 5.033 4.470 -0.000 0.000 0.304 311 S C 0.131 174.592 174.600 -0.232 0.000 1.098 311 S CA -0.619 57.330 58.200 -0.419 0.000 1.068 311 S CB -0.000 62.574 63.200 -1.043 0.000 1.032 311 S HN 0.644 nan 8.310 nan 0.000 0.511 312 A N 4.078 126.824 122.820 -0.124 0.000 2.279 312 A HA 0.790 5.110 4.320 -0.000 0.000 0.303 312 A C 0.865 178.534 177.584 0.141 0.000 1.108 312 A CA -0.279 51.696 52.037 -0.103 0.000 0.830 312 A CB 0.356 19.077 19.000 -0.464 0.000 1.106 312 A HN 0.847 nan 8.150 nan 0.000 0.493 313 G N -0.156 108.749 108.800 0.174 0.000 2.535 313 G HA2 0.545 4.505 3.960 -0.000 0.000 0.282 313 G HA3 0.545 4.505 3.960 -0.000 0.000 0.282 313 G C -2.709 172.350 174.900 0.266 0.000 1.350 313 G CA -1.234 44.017 45.100 0.251 0.000 1.039 313 G HN 0.568 nan 8.290 nan 0.000 0.509 314 P HA 0.416 nan 4.420 nan 0.000 0.275 314 P C -0.927 176.435 177.300 0.103 0.000 1.227 314 P CA -0.312 62.858 63.100 0.117 0.000 0.781 314 P CB 1.415 33.174 31.700 0.098 0.000 0.906 315 L N 1.849 123.086 121.223 0.023 0.000 2.464 315 L HA 0.433 4.773 4.340 -0.000 0.000 0.266 315 L C -0.229 176.579 176.870 -0.103 0.000 0.965 315 L CA -0.731 54.052 54.840 -0.096 0.000 0.833 315 L CB 2.159 43.980 42.059 -0.397 0.000 1.296 315 L HN 0.137 nan 8.230 nan 0.000 0.405 316 K N 3.158 123.512 120.400 -0.076 0.000 2.083 316 K HA 0.331 4.651 4.320 -0.000 0.000 0.246 316 K C -0.311 176.243 176.600 -0.076 0.000 1.160 316 K CA 0.019 56.277 56.287 -0.049 0.000 1.060 316 K CB -0.034 32.453 32.500 -0.021 0.000 1.417 316 K HN 0.767 nan 8.250 nan 0.000 0.329 317 S N 1.583 117.232 115.700 -0.086 0.000 2.745 317 S HA 0.279 4.749 4.470 -0.000 0.000 0.292 317 S C 1.160 175.734 174.600 -0.044 0.000 1.127 317 S CA -0.953 57.192 58.200 -0.091 0.000 1.007 317 S CB 1.587 64.712 63.200 -0.125 0.000 1.165 317 S HN 0.675 nan 8.310 nan 0.000 0.544 318 R N 0.224 120.704 120.500 -0.034 0.000 2.082 318 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 318 R C 2.330 178.632 176.300 0.003 0.000 1.136 318 R CA 1.806 57.904 56.100 -0.004 0.000 0.935 318 R CB -1.311 28.996 30.300 0.013 0.000 0.842 318 R HN 0.804 nan 8.270 nan 0.000 0.430 319 A N 0.807 123.622 122.820 -0.008 0.000 1.917 319 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 319 A C 2.428 180.010 177.584 -0.003 0.000 1.182 319 A CA 2.023 54.053 52.037 -0.011 0.000 0.633 319 A CB -0.964 18.019 19.000 -0.028 0.000 0.819 319 A HN 0.635 nan 8.150 nan 0.000 0.448 320 A N -1.266 121.551 122.820 -0.004 0.000 1.972 320 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 320 A C 2.193 179.804 177.584 0.044 0.000 1.169 320 A CA 2.159 54.203 52.037 0.013 0.000 0.635 320 A CB -1.002 17.995 19.000 -0.003 0.000 0.810 320 A HN 0.456 nan 8.150 nan 0.000 0.446 321 T N -0.108 114.467 114.554 0.035 0.000 3.043 321 T HA 0.201 4.551 4.350 -0.000 0.000 0.263 321 T C 2.089 176.823 174.700 0.057 0.000 1.094 321 T CA 0.810 62.941 62.100 0.051 0.000 1.127 321 T CB -0.193 68.695 68.868 0.034 0.000 0.905 321 T HN 0.563 nan 8.240 nan 0.000 0.490 322 A N 1.666 124.512 122.820 0.043 0.000 1.978 322 A HA 0.040 4.360 4.320 -0.000 0.000 0.220 322 A C 1.114 178.731 177.584 0.055 0.000 1.170 322 A CA 0.705 52.767 52.037 0.041 0.000 0.636 322 A CB -0.776 18.237 19.000 0.023 0.000 0.810 322 A HN 0.549 nan 8.150 nan 0.000 0.448 323 I N 0.911 121.524 120.570 0.072 0.000 2.556 323 I HA -0.003 4.167 4.170 -0.000 0.000 0.284 323 I C 0.767 177.023 176.117 0.233 0.000 1.114 323 I CA -0.252 61.123 61.300 0.125 0.000 1.418 323 I CB -0.064 38.002 38.000 0.109 0.000 1.394 323 I HN 0.344 nan 8.210 nan 0.000 0.552 368 F N 1.803 121.812 119.950 0.099 0.000 2.095 368 F HA 0.208 4.735 4.527 0.000 0.000 0.298 368 F C 2.184 178.080 175.800 0.159 0.000 1.104 368 F CA 0.856 58.941 58.000 0.142 0.000 1.232 368 F CB -0.470 38.597 39.000 0.112 0.000 0.987 368 F HN 0.205 nan 8.300 nan 0.000 0.475 369 I N 0.263 121.008 120.570 0.293 0.000 2.315 369 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 369 I C 2.011 178.218 176.117 0.150 0.000 1.117 369 I CA 1.586 62.992 61.300 0.176 0.000 1.404 369 I CB -0.740 37.322 38.000 0.103 0.000 1.071 369 I HN 0.080 nan 8.210 nan 0.000 0.419 370 D N -0.599 119.890 120.400 0.148 0.000 2.117 370 D HA -0.266 4.374 4.640 -0.000 0.000 0.197 370 D C 1.985 178.390 176.300 0.174 0.000 0.987 370 D CA 1.596 55.671 54.000 0.126 0.000 0.829 370 D CB -0.455 40.405 40.800 0.100 0.000 0.961 370 D HN 0.443 nan 8.370 nan 0.000 0.460 371 Y N 2.119 122.484 120.300 0.109 0.000 2.163 371 Y HA -0.123 4.427 4.550 -0.000 0.000 0.288 371 Y C 2.365 178.386 175.900 0.200 0.000 1.136 371 Y CA 1.375 59.561 58.100 0.144 0.000 1.147 371 Y CB -0.536 38.004 38.460 0.133 0.000 0.987 371 Y HN -0.066 nan 8.280 nan 0.000 0.509 372 A N 0.979 123.852 122.820 0.088 0.000 1.859 372 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 372 A C 2.382 179.993 177.584 0.045 0.000 1.198 372 A CA 2.419 54.473 52.037 0.030 0.000 0.629 372 A CB -1.315 17.764 19.000 0.130 0.000 0.830 372 A HN 0.577 nan 8.150 nan 0.000 0.446 373 I N -0.964 119.646 120.570 0.067 0.000 2.208 373 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 373 I C 2.650 178.791 176.117 0.040 0.000 1.097 373 I CA 1.950 63.287 61.300 0.061 0.000 1.363 373 I CB -0.445 37.587 38.000 0.053 0.000 1.051 373 I HN 0.543 nan 8.210 nan 0.000 0.413 374 E N 0.193 120.410 120.200 0.029 0.000 2.106 374 E HA -0.267 4.083 4.350 -0.000 0.000 0.192 374 E C 2.209 178.796 176.600 -0.022 0.000 0.984 374 E CA 1.097 57.503 56.400 0.011 0.000 0.806 374 E CB -0.090 29.643 29.700 0.054 0.000 0.750 374 E HN 0.474 nan 8.360 nan 0.000 0.458 375 Y N 0.491 120.678 120.300 -0.189 0.000 2.200 375 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 375 Y C 2.608 178.514 175.900 0.010 0.000 1.137 375 Y CA 1.852 59.876 58.100 -0.128 0.000 1.163 375 Y CB -0.400 37.833 38.460 -0.378 0.000 0.988 375 Y HN -0.004 nan 8.280 nan 0.000 0.518 376 S N -0.069 115.728 115.700 0.163 0.000 2.356 376 S HA -0.223 4.247 4.470 -0.000 0.000 0.223 376 S C 1.849 176.448 174.600 -0.002 0.000 1.032 376 S CA 1.763 60.036 58.200 0.122 0.000 1.005 376 S CB -0.403 62.882 63.200 0.140 0.000 0.867 376 S HN 0.665 nan 8.310 nan 0.000 0.449 377 E N 0.327 120.510 120.200 -0.029 0.000 2.265 377 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 377 E C 2.057 178.567 176.600 -0.150 0.000 0.996 377 E CA 0.850 57.212 56.400 -0.063 0.000 0.832 377 E CB -0.009 29.665 29.700 -0.043 0.000 0.756 377 E HN 0.499 nan 8.360 nan 0.000 0.491 378 K N -0.450 119.787 120.400 -0.272 0.000 2.166 378 K HA -0.054 4.266 4.320 -0.000 0.000 0.201 378 K C 0.996 177.224 176.600 -0.620 0.000 1.052 378 K CA 0.795 56.778 56.287 -0.508 0.000 0.969 378 K CB 0.265 32.316 32.500 -0.749 0.000 0.761 378 K HN 0.078 nan 8.250 nan 0.000 0.459 379 Y N -0.002 120.119 120.300 -0.299 0.000 2.462 379 Y HA 0.394 4.944 4.550 -0.000 0.000 0.253 379 Y C 0.548 176.364 175.900 -0.140 0.000 1.095 379 Y CA -0.366 57.565 58.100 -0.282 0.000 1.283 379 Y CB 0.296 38.435 38.460 -0.535 0.000 1.138 379 Y HN -0.020 nan 8.280 nan 0.000 0.522 380 A N 1.592 124.425 122.820 0.022 0.000 2.483 380 A HA 0.129 4.449 4.320 -0.000 0.000 0.238 380 A C -1.386 176.204 177.584 0.010 0.000 1.070 380 A CA -0.868 51.188 52.037 0.032 0.000 0.770 380 A CB -0.090 18.929 19.000 0.031 0.000 1.008 380 A HN 0.128 nan 8.150 nan 0.000 0.497 381 P HA -0.083 nan 4.420 nan 0.000 0.216 381 P C -0.070 177.226 177.300 -0.006 0.000 1.150 381 P CA 0.945 64.046 63.100 0.001 0.000 0.843 381 P CB 0.039 31.737 31.700 -0.003 0.000 0.787 382 L N -0.576 120.645 121.223 -0.003 0.000 2.272 382 L HA 0.264 4.604 4.340 -0.000 0.000 0.289 382 L C 1.305 178.170 176.870 -0.009 0.000 1.032 382 L CA 0.180 55.017 54.840 -0.005 0.000 0.810 382 L CB 0.886 42.946 42.059 0.001 0.000 1.205 382 L HN -0.197 nan 8.230 nan 0.000 0.422 383 R N 1.269 121.758 120.500 -0.018 0.000 2.334 383 R HA 0.105 4.445 4.340 -0.000 0.000 0.216 383 R C 0.102 176.390 176.300 -0.020 0.000 0.905 383 R CA -0.197 55.885 56.100 -0.029 0.000 1.064 383 R CB 0.319 30.590 30.300 -0.048 0.000 1.046 383 R HN 0.716 nan 8.270 nan 0.000 0.508 384 Q N 1.615 121.410 119.800 -0.008 0.000 2.469 384 Q HA -0.018 4.321 4.340 -0.000 0.000 0.279 384 Q C -0.370 175.635 176.000 0.008 0.000 1.097 384 Q CA 0.262 56.065 55.803 0.001 0.000 0.951 384 Q CB 0.589 29.331 28.738 0.007 0.000 1.297 384 Q HN -0.124 nan 8.270 nan 0.000 0.465 385 K N 1.380 121.788 120.400 0.012 0.000 2.298 385 K HA 0.142 4.462 4.320 -0.000 0.000 0.280 385 K C -0.861 175.762 176.600 0.037 0.000 1.032 385 K CA -0.609 55.691 56.287 0.021 0.000 0.958 385 K CB 0.498 33.008 32.500 0.017 0.000 0.978 385 K HN 0.585 nan 8.250 nan 0.000 0.472 386 L N 6.450 127.704 121.223 0.053 0.000 2.313 386 L HA 0.252 4.592 4.340 -0.000 0.000 0.282 386 L C -1.020 175.902 176.870 0.087 0.000 1.092 386 L CA 0.223 55.112 54.840 0.081 0.000 0.831 386 L CB 0.345 42.470 42.059 0.110 0.000 1.159 386 L HN 0.551 nan 8.230 nan 0.000 0.442 387 L N 3.756 125.036 121.223 0.095 0.000 2.352 387 L HA 0.441 4.781 4.340 -0.000 0.000 0.269 387 L C 1.432 178.395 176.870 0.155 0.000 1.034 387 L CA -0.285 54.610 54.840 0.091 0.000 0.806 387 L CB 1.696 43.799 42.059 0.073 0.000 1.244 387 L HN 0.776 nan 8.230 nan 0.000 0.447 388 S N -1.696 114.075 115.700 0.119 0.000 2.447 388 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 388 S C 1.507 176.240 174.600 0.222 0.000 1.006 388 S CA 1.154 59.477 58.200 0.205 0.000 0.957 388 S CB -0.594 62.636 63.200 0.049 0.000 0.773 388 S HN 0.878 nan 8.310 nan 0.000 0.507 389 T N -1.333 113.304 114.554 0.140 0.000 3.088 389 T HA 0.072 4.422 4.350 -0.000 0.000 0.259 389 T C 1.114 175.865 174.700 0.085 0.000 1.122 389 T CA 0.672 62.831 62.100 0.099 0.000 1.095 389 T CB -0.315 68.596 68.868 0.073 0.000 0.930 389 T HN 0.213 nan 8.240 nan 0.000 0.508 390 D N 1.538 121.998 120.400 0.100 0.000 2.097 390 D HA 0.028 4.668 4.640 -0.000 0.000 0.197 390 D C 1.853 178.189 176.300 0.060 0.000 0.984 390 D CA 0.655 54.699 54.000 0.074 0.000 0.826 390 D CB -0.237 40.612 40.800 0.082 0.000 0.973 390 D HN 0.330 nan 8.370 nan 0.000 0.460 391 I N 1.156 121.774 120.570 0.080 0.000 2.252 391 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 391 I C 2.526 178.652 176.117 0.016 0.000 1.102 391 I CA 1.146 62.441 61.300 -0.008 0.000 1.385 391 I CB -0.862 37.039 38.000 -0.165 0.000 1.064 391 I HN -0.003 nan 8.210 nan 0.000 0.414 392 G N -0.144 108.693 108.800 0.062 0.000 2.440 392 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 392 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 392 G C 1.783 176.703 174.900 0.034 0.000 1.154 392 G CA 1.278 46.403 45.100 0.042 0.000 0.767 392 G HN 0.516 nan 8.290 nan 0.000 0.552 393 S N 0.133 115.857 115.700 0.040 0.000 2.423 393 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 393 S C 2.237 176.882 174.600 0.076 0.000 1.014 393 S CA 1.219 59.446 58.200 0.046 0.000 0.965 393 S CB -0.231 62.987 63.200 0.031 0.000 0.785 393 S HN 0.121 nan 8.310 nan 0.000 0.495 394 V N 2.429 122.383 119.914 0.065 0.000 2.379 394 V HA -0.038 4.082 4.120 -0.000 0.000 0.245 394 V C 3.118 179.289 176.094 0.129 0.000 1.044 394 V CA 1.450 63.816 62.300 0.111 0.000 1.036 394 V CB -1.485 30.372 31.823 0.057 0.000 0.664 394 V HN 0.635 nan 8.190 nan 0.000 0.453 395 A N -0.516 122.334 122.820 0.049 0.000 1.908 395 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 395 A C 2.560 180.155 177.584 0.018 0.000 1.181 395 A CA 2.324 54.368 52.037 0.012 0.000 0.627 395 A CB -0.824 18.166 19.000 -0.016 0.000 0.818 395 A HN 0.463 nan 8.150 nan 0.000 0.445 396 S N -1.486 114.241 115.700 0.045 0.000 2.356 396 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 396 S C 1.753 176.395 174.600 0.070 0.000 1.032 396 S CA 1.658 59.883 58.200 0.042 0.000 1.005 396 S CB -0.533 62.696 63.200 0.049 0.000 0.867 396 S HN 0.646 nan 8.310 nan 0.000 0.449 397 F N 2.118 122.057 119.950 -0.018 0.000 2.095 397 F HA -0.030 4.497 4.527 0.000 0.000 0.298 397 F C 1.787 177.577 175.800 -0.016 0.000 1.104 397 F CA 1.542 59.533 58.000 -0.015 0.000 1.232 397 F CB -0.577 38.416 39.000 -0.013 0.000 0.987 397 F HN 0.192 nan 8.300 nan 0.000 0.475 398 L N -0.183 120.867 121.223 -0.288 0.000 2.141 398 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 398 L C 2.381 179.084 176.870 -0.279 0.000 1.094 398 L CA 0.985 55.590 54.840 -0.392 0.000 0.763 398 L CB -0.585 41.388 42.059 -0.144 0.000 0.908 398 L HN 0.260 nan 8.230 nan 0.000 0.437 399 L N -0.966 120.156 121.223 -0.168 0.000 2.313 399 L HA -0.018 4.322 4.340 -0.000 0.000 0.214 399 L C 1.649 178.450 176.870 -0.116 0.000 1.119 399 L CA -0.013 54.758 54.840 -0.115 0.000 0.809 399 L CB -0.235 41.784 42.059 -0.068 0.000 0.933 399 L HN 0.290 nan 8.230 nan 0.000 0.449 400 S N -0.922 114.695 115.700 -0.139 0.000 2.645 400 S HA 0.185 4.655 4.470 -0.000 0.000 0.266 400 S C 1.195 175.716 174.600 -0.132 0.000 1.258 400 S CA -0.747 57.394 58.200 -0.099 0.000 0.990 400 S CB 0.988 64.161 63.200 -0.045 0.000 0.967 400 S HN 0.066 nan 8.310 nan 0.000 0.556 401 R N 0.714 121.171 120.500 -0.072 0.000 2.280 401 R HA 0.052 4.392 4.340 -0.000 0.000 0.207 401 R C 1.524 177.789 176.300 -0.059 0.000 1.043 401 R CA 0.531 56.594 56.100 -0.061 0.000 1.006 401 R CB -0.785 29.500 30.300 -0.026 0.000 0.885 401 R HN 0.706 nan 8.270 nan 0.000 0.467 402 E N 0.391 120.563 120.200 -0.046 0.000 2.265 402 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 402 E C 1.105 177.682 176.600 -0.038 0.000 0.996 402 E CA 1.138 57.560 56.400 0.038 0.000 0.832 402 E CB 0.011 29.839 29.700 0.213 0.000 0.756 402 E HN 0.270 nan 8.360 nan 0.000 0.491 403 S N 0.373 115.872 115.700 -0.335 0.000 2.574 403 S HA 0.117 4.587 4.470 -0.000 0.000 0.242 403 S C 1.448 175.933 174.600 -0.192 0.000 0.982 403 S CA -0.546 57.402 58.200 -0.420 0.000 0.977 403 S CB -0.037 62.587 63.200 -0.959 0.000 0.814 403 S HN 0.247 nan 8.310 nan 0.000 0.464 404 R N 0.831 121.265 120.500 -0.109 0.000 2.211 404 R HA 0.006 4.346 4.340 -0.000 0.000 0.240 404 R C 1.487 177.762 176.300 -0.042 0.000 1.144 404 R CA 1.508 57.568 56.100 -0.067 0.000 0.992 404 R CB -0.642 29.636 30.300 -0.037 0.000 0.869 404 R HN 0.444 nan 8.270 nan 0.000 0.462 405 A N 1.123 123.927 122.820 -0.026 0.000 2.379 405 A HA 0.338 4.658 4.320 -0.000 0.000 0.236 405 A C 0.504 178.085 177.584 -0.005 0.000 1.272 405 A CA -0.413 51.620 52.037 -0.007 0.000 0.886 405 A CB 0.230 19.236 19.000 0.010 0.000 0.962 405 A HN 0.214 nan 8.150 nan 0.000 0.504 406 I N 0.141 120.695 120.570 -0.026 0.000 2.339 406 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 406 I C -0.043 176.054 176.117 -0.034 0.000 0.994 406 I CA -0.190 61.098 61.300 -0.019 0.000 1.191 406 I CB 1.897 39.887 38.000 -0.018 0.000 1.343 406 I HN 0.052 nan 8.210 nan 0.000 0.458 407 T N 3.144 117.688 114.554 -0.016 0.000 2.885 407 T HA 0.536 4.886 4.350 -0.000 0.000 0.322 407 T C 0.378 175.073 174.700 -0.008 0.000 1.387 407 T CA 0.370 62.459 62.100 -0.019 0.000 1.041 407 T CB 1.578 70.437 68.868 -0.016 0.000 1.287 407 T HN 0.962 nan 8.240 nan 0.000 0.491 408 G N 2.246 111.038 108.800 -0.014 0.000 2.162 408 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.260 408 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.260 408 G C -0.068 174.824 174.900 -0.014 0.000 0.976 408 G CA 0.320 45.413 45.100 -0.012 0.000 0.655 408 G HN 0.717 nan 8.290 nan 0.000 0.533 409 Q N 0.299 120.090 119.800 -0.015 0.000 2.222 409 Q HA 0.574 4.914 4.340 -0.000 0.000 0.252 409 Q C -0.099 175.886 176.000 -0.025 0.000 0.926 409 Q CA -0.101 55.698 55.803 -0.007 0.000 0.899 409 Q CB 1.412 30.156 28.738 0.010 0.000 1.250 409 Q HN 0.176 nan 8.270 nan 0.000 0.441 410 T N 2.949 117.492 114.554 -0.018 0.000 2.781 410 T HA 0.418 4.768 4.350 -0.000 0.000 0.305 410 T C 0.163 174.831 174.700 -0.053 0.000 1.001 410 T CA -0.418 61.638 62.100 -0.074 0.000 0.950 410 T CB 0.139 68.963 68.868 -0.074 0.000 0.955 410 T HN 0.242 nan 8.240 nan 0.000 0.471 411 I N 3.993 124.510 120.570 -0.087 0.000 2.321 411 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 411 I C -0.246 175.814 176.117 -0.095 0.000 0.998 411 I CA -0.949 60.343 61.300 -0.013 0.000 1.227 411 I CB 0.631 38.643 38.000 0.020 0.000 1.368 411 I HN 0.599 nan 8.210 nan 0.000 0.466 412 Y N 5.136 125.418 120.300 -0.030 0.000 2.393 412 Y HA 0.265 4.815 4.550 -0.000 0.000 0.338 412 Y C 0.494 176.369 175.900 -0.041 0.000 1.029 412 Y CA -0.225 57.846 58.100 -0.049 0.000 1.239 412 Y CB 1.153 39.565 38.460 -0.080 0.000 1.170 412 Y HN 0.238 nan 8.280 nan 0.000 0.515 413 V N 4.285 124.229 119.914 0.049 0.000 2.276 413 V HA 0.217 4.337 4.120 -0.000 0.000 0.268 413 V C -0.606 175.520 176.094 0.054 0.000 1.032 413 V CA -0.588 61.731 62.300 0.031 0.000 0.810 413 V CB 0.606 32.415 31.823 -0.024 0.000 1.060 413 V HN 0.887 nan 8.190 nan 0.000 0.446 414 D N 1.865 122.316 120.400 0.086 0.000 2.881 414 D HA 0.051 4.691 4.640 -0.000 0.000 0.325 414 D C 0.433 176.779 176.300 0.076 0.000 1.621 414 D CA -0.489 53.573 54.000 0.103 0.000 0.785 414 D CB -0.389 40.498 40.800 0.145 0.000 1.233 414 D HN 0.236 nan 8.370 nan 0.000 0.447 415 N N 0.904 119.637 118.700 0.055 0.000 2.678 415 N HA -0.194 4.546 4.740 -0.000 0.000 0.250 415 N C 1.283 176.804 175.510 0.019 0.000 1.136 415 N CA 1.840 54.911 53.050 0.035 0.000 0.757 415 N CB -1.401 37.108 38.487 0.037 0.000 1.135 415 N HN 0.857 nan 8.380 nan 0.000 0.565 416 G N -1.087 107.720 108.800 0.010 0.000 2.176 416 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.253 416 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.253 416 G C 0.848 175.721 174.900 -0.046 0.000 0.979 416 G CA 0.543 45.626 45.100 -0.027 0.000 0.641 416 G HN 0.423 nan 8.290 nan 0.000 0.530 417 L N 2.115 123.331 121.223 -0.012 0.000 2.081 417 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 417 L C 2.537 179.359 176.870 -0.079 0.000 1.080 417 L CA 3.181 58.026 54.840 0.009 0.000 0.754 417 L CB -0.779 41.329 42.059 0.081 0.000 0.893 417 L HN 0.711 nan 8.230 nan 0.000 0.433 418 N N 0.229 118.785 118.700 -0.241 0.000 2.272 418 N HA -0.243 4.497 4.740 -0.000 0.000 0.185 418 N C 1.817 177.112 175.510 -0.359 0.000 1.014 418 N CA 1.844 54.568 53.050 -0.543 0.000 0.870 418 N CB -0.951 36.865 38.487 -1.118 0.000 0.975 418 N HN 0.682 nan 8.380 nan 0.000 0.433 419 I N -3.354 117.079 120.570 -0.229 0.000 3.291 419 I HA 0.111 4.281 4.170 -0.000 0.000 0.279 419 I C 0.054 176.144 176.117 -0.046 0.000 1.294 419 I CA 0.053 61.267 61.300 -0.142 0.000 1.428 419 I CB -0.171 37.764 38.000 -0.109 0.000 1.070 419 I HN 0.011 nan 8.210 nan 0.000 0.478 420 M N 0.550 120.147 119.600 -0.005 0.000 2.249 420 M HA 0.178 4.658 4.480 -0.000 0.000 0.351 420 M C 0.283 176.683 176.300 0.167 0.000 1.180 420 M CA -0.221 55.120 55.300 0.069 0.000 1.127 420 M CB 1.028 33.668 32.600 0.066 0.000 1.546 420 M HN 0.128 nan 8.290 nan 0.000 0.461 421 F N 2.701 122.641 119.950 -0.016 0.000 2.287 421 F HA 0.307 4.834 4.527 0.000 0.000 0.276 421 F C 0.112 175.904 175.800 -0.013 0.000 1.047 421 F CA 0.392 58.385 58.000 -0.011 0.000 1.194 421 F CB 0.096 39.087 39.000 -0.014 0.000 1.118 421 F HN 0.315 nan 8.300 nan 0.000 0.556 422 L N 2.285 123.441 121.223 -0.111 0.000 2.282 422 L HA 0.413 4.753 4.340 -0.000 0.000 0.288 422 L C -2.210 174.561 176.870 -0.166 0.000 1.033 422 L CA -2.286 52.386 54.840 -0.280 0.000 0.807 422 L CB 0.192 42.074 42.059 -0.295 0.000 1.209 422 L HN -0.011 nan 8.230 nan 0.000 0.423 423 P HA 0.010 nan 4.420 nan 0.000 0.256 423 P C -0.155 177.029 177.300 -0.193 0.000 1.173 423 P CA 0.201 63.043 63.100 -0.429 0.000 0.768 423 P CB 0.161 31.527 31.700 -0.557 0.000 0.758 424 D N 0.000 120.381 120.400 -0.031 0.000 6.856 424 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 424 D CA 0.000 54.053 54.000 0.088 0.000 0.868 424 D CB 0.000 40.937 40.800 0.229 0.000 0.688 424 D HN 0.000 nan 8.370 nan 0.000 0.683