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 1j5o_1_H DATA FIRST_RESID 1 DATA SEQUENCE QITLKESGPG IVQPSQPFRL TcTFSGFSLS TSGIGVTWIR QPSGKGLEWL DATA SEQUENCE ATIWWDDDNR YNPSLKSRLT VSKDTSNNQA FLNMMTVETA DTAIYYcAQS DATA SEQUENCE AITSVTDSAM DHWGQGTSVT VSSAATTPPS VYPLAPGSAA QTNSMVTLGc DATA SEQUENCE LVKGYFPEPV TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS DATA SEQUENCE ETVTcNVAHP ASSTKVDKKI 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.988 176.000 -0.021 0.000 1.003 1 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 1 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 2 I N 0.721 121.249 120.570 -0.070 0.000 2.710 2 I HA 0.387 4.557 4.170 0.000 0.000 0.286 2 I C -0.387 175.723 176.117 -0.012 0.000 1.181 2 I CA 0.817 62.100 61.300 -0.027 0.000 1.430 2 I CB -0.430 37.571 38.000 0.003 0.000 1.367 2 I HN 0.758 nan 8.210 nan 0.000 0.577 3 T N 5.146 119.752 114.554 0.087 0.000 2.731 3 T HA 0.822 5.172 4.350 0.000 0.000 0.300 3 T C -0.463 174.333 174.700 0.159 0.000 1.283 3 T CA -1.050 61.120 62.100 0.116 0.000 1.005 3 T CB 1.914 70.831 68.868 0.081 0.000 1.420 3 T HN 1.139 nan 8.240 nan 0.000 0.503 4 L N -1.912 119.391 121.223 0.132 0.000 2.643 4 L HA 0.764 5.104 4.340 0.000 0.000 0.257 4 L C -1.688 175.225 176.870 0.072 0.000 0.922 4 L CA -1.122 53.794 54.840 0.126 0.000 0.909 4 L CB 2.124 44.300 42.059 0.196 0.000 1.424 4 L HN 0.949 nan 8.230 nan 0.000 0.422 5 K N 1.695 122.124 120.400 0.047 0.000 2.324 5 K HA 0.623 4.943 4.320 0.000 0.000 0.253 5 K C -1.030 175.594 176.600 0.039 0.000 0.932 5 K CA -0.419 55.887 56.287 0.031 0.000 0.799 5 K CB 2.284 34.795 32.500 0.018 0.000 1.154 5 K HN 0.780 nan 8.250 nan 0.000 0.425 6 E N 0.870 121.098 120.200 0.048 0.000 2.232 6 E HA 0.490 4.840 4.350 0.000 0.000 0.265 6 E C -1.117 175.533 176.600 0.083 0.000 1.001 6 E CA -0.828 55.639 56.400 0.111 0.000 0.870 6 E CB 1.685 31.488 29.700 0.171 0.000 1.175 6 E HN 0.577 nan 8.360 nan 0.000 0.407 7 S N -1.194 114.570 115.700 0.107 0.000 2.552 7 S HA 0.878 5.348 4.470 0.000 0.000 0.272 7 S C -0.202 174.417 174.600 0.032 0.000 1.150 7 S CA -0.540 57.691 58.200 0.051 0.000 0.849 7 S CB 1.633 64.862 63.200 0.047 0.000 1.113 7 S HN 0.938 nan 8.310 nan 0.000 0.458 8 G N 0.641 109.429 108.800 -0.020 0.000 2.435 8 G HA2 0.644 4.604 3.960 0.000 0.000 0.296 8 G HA3 0.644 4.604 3.960 0.000 0.000 0.296 8 G C -2.286 172.569 174.900 -0.074 0.000 1.240 8 G CA -0.172 44.892 45.100 -0.060 0.000 0.872 8 G HN 0.665 nan 8.290 nan 0.000 0.480 9 P HA 0.115 nan 4.420 nan 0.000 0.220 9 P C 1.698 178.946 177.300 -0.088 0.000 1.152 9 P CA 2.005 65.053 63.100 -0.086 0.000 0.812 9 P CB 0.125 31.773 31.700 -0.087 0.000 0.792 10 G N 0.919 109.635 108.800 -0.141 0.000 2.562 10 G HA2 -0.280 3.680 3.960 0.000 0.000 0.241 10 G HA3 -0.280 3.680 3.960 0.000 0.000 0.241 10 G C 0.291 175.156 174.900 -0.059 0.000 1.120 10 G CA 0.525 45.571 45.100 -0.091 0.000 0.673 10 G HN 0.446 nan 8.290 nan 0.000 0.519 11 I N 0.277 120.828 120.570 -0.032 0.000 2.534 11 I HA 0.597 4.767 4.170 0.000 0.000 0.288 11 I C -0.869 175.274 176.117 0.044 0.000 1.077 11 I CA -0.985 60.334 61.300 0.032 0.000 1.051 11 I CB 2.534 40.589 38.000 0.091 0.000 1.234 11 I HN -0.009 nan 8.210 nan 0.000 0.425 12 V N 5.631 125.587 119.914 0.071 0.000 2.711 12 V HA 0.220 4.340 4.120 0.000 0.000 0.304 12 V C -0.190 175.971 176.094 0.112 0.000 1.097 12 V CA -0.597 61.758 62.300 0.092 0.000 0.906 12 V CB 2.085 33.978 31.823 0.117 0.000 1.015 12 V HN 0.725 nan 8.190 nan 0.000 0.427 13 Q N 4.590 124.444 119.800 0.090 0.000 2.349 13 Q HA 0.130 4.470 4.340 0.000 0.000 0.287 13 Q C -2.199 173.848 176.000 0.078 0.000 1.044 13 Q CA -1.030 54.815 55.803 0.070 0.000 0.918 13 Q CB 1.048 29.809 28.738 0.038 0.000 1.242 13 Q HN 0.432 nan 8.270 nan 0.000 0.405 14 P HA -0.137 nan 4.420 nan 0.000 0.272 14 P C -0.560 176.772 177.300 0.054 0.000 1.243 14 P CA 0.678 63.820 63.100 0.071 0.000 0.803 14 P CB 0.335 32.068 31.700 0.055 0.000 0.974 15 S N -2.413 113.316 115.700 0.047 0.000 3.491 15 S HA -0.217 4.253 4.470 0.000 0.000 0.371 15 S C 0.056 174.667 174.600 0.020 0.000 0.980 15 S CA 0.820 59.036 58.200 0.027 0.000 1.204 15 S CB -2.012 61.198 63.200 0.017 0.000 0.915 15 S HN 0.473 nan 8.310 nan 0.000 0.482 16 Q N 0.079 119.897 119.800 0.030 0.000 2.882 16 Q HA 0.756 5.096 4.340 0.000 0.000 0.315 16 Q C -2.960 173.036 176.000 -0.006 0.000 1.004 16 Q CA -1.645 54.170 55.803 0.021 0.000 0.777 16 Q CB 2.063 30.830 28.738 0.049 0.000 1.506 16 Q HN 0.435 nan 8.270 nan 0.000 0.489 17 P HA 0.657 nan 4.420 nan 0.000 0.292 17 P C -1.418 175.867 177.300 -0.025 0.000 1.311 17 P CA -0.518 62.507 63.100 -0.126 0.000 0.995 17 P CB 1.713 33.342 31.700 -0.117 0.000 1.387 18 F N -2.538 117.371 119.950 -0.069 0.000 2.668 18 F HA 0.737 5.264 4.527 -0.000 0.000 0.309 18 F C -1.215 174.511 175.800 -0.123 0.000 1.117 18 F CA -1.442 56.503 58.000 -0.093 0.000 0.951 18 F CB 1.631 40.565 39.000 -0.111 0.000 1.323 18 F HN 0.191 nan 8.300 nan 0.000 0.451 19 R N 2.719 123.364 120.500 0.240 0.000 2.451 19 R HA 0.696 5.036 4.340 0.000 0.000 0.307 19 R C -1.930 174.428 176.300 0.097 0.000 0.965 19 R CA -0.612 55.554 56.100 0.110 0.000 0.865 19 R CB 1.263 31.572 30.300 0.015 0.000 1.174 19 R HN 0.881 nan 8.270 nan 0.000 0.455 20 L N 3.314 124.558 121.223 0.034 0.000 2.309 20 L HA 0.542 4.882 4.340 0.000 0.000 0.282 20 L C -0.230 176.717 176.870 0.129 0.000 1.036 20 L CA -0.760 54.068 54.840 -0.020 0.000 0.806 20 L CB 2.071 44.000 42.059 -0.217 0.000 1.220 20 L HN 0.593 nan 8.230 nan 0.000 0.429 21 T N 1.005 115.720 114.554 0.267 0.000 2.841 21 T HA 0.272 4.622 4.350 0.000 0.000 0.283 21 T C -0.887 174.003 174.700 0.317 0.000 1.000 21 T CA -0.388 61.920 62.100 0.346 0.000 0.977 21 T CB 1.729 70.811 68.868 0.357 0.000 0.979 21 T HN 0.656 nan 8.240 nan 0.000 0.446 22 c N 4.140 122.900 118.600 0.266 0.000 2.301 22 c HA 0.663 5.233 4.570 0.000 0.000 0.323 22 c C 0.147 174.262 174.090 0.043 0.000 1.265 22 c CA -0.290 56.117 56.329 0.130 0.000 1.503 22 c CB -1.034 41.422 42.510 -0.089 0.000 2.195 22 c HN 0.928 nan 8.230 nan 0.000 0.477 23 T N 7.413 121.975 114.554 0.013 0.000 2.770 23 T HA 0.493 4.843 4.350 0.000 0.000 0.297 23 T C -0.426 174.245 174.700 -0.048 0.000 0.997 23 T CA -0.071 61.962 62.100 -0.112 0.000 0.949 23 T CB 0.062 68.859 68.868 -0.120 0.000 0.941 23 T HN 0.601 nan 8.240 nan 0.000 0.457 24 F N 0.621 120.480 119.950 -0.151 0.000 2.440 24 F HA 0.765 5.292 4.527 0.000 0.000 0.328 24 F C 0.422 176.061 175.800 -0.268 0.000 1.070 24 F CA -1.275 56.618 58.000 -0.179 0.000 1.011 24 F CB 1.165 40.036 39.000 -0.216 0.000 1.226 24 F HN 0.405 nan 8.300 nan 0.000 0.491 25 S N 0.098 115.800 115.700 0.004 0.000 2.216 25 S HA 0.739 5.209 4.470 0.000 0.000 0.156 25 S C -0.181 174.396 174.600 -0.038 0.000 1.665 25 S CA -0.022 58.129 58.200 -0.082 0.000 1.262 25 S CB 0.456 63.621 63.200 -0.058 0.000 1.207 25 S HN 1.453 nan 8.310 nan 0.000 0.427 26 G N 2.373 111.117 108.800 -0.094 0.000 3.858 26 G HA2 0.266 4.226 3.960 0.000 0.000 0.114 26 G HA3 0.266 4.226 3.960 0.000 0.000 0.114 26 G C -0.196 174.710 174.900 0.010 0.000 1.120 26 G CA -0.028 45.078 45.100 0.010 0.000 1.226 26 G HN 0.654 nan 8.290 nan 0.000 0.471 27 F N 2.576 122.540 119.950 0.023 0.000 2.299 27 F HA 0.781 5.308 4.527 0.000 0.000 0.293 27 F C 0.516 176.387 175.800 0.119 0.000 1.252 27 F CA -0.818 57.184 58.000 0.005 0.000 1.160 27 F CB 0.185 39.128 39.000 -0.096 0.000 1.405 27 F HN 0.500 nan 8.300 nan 0.000 0.517 28 S N -0.636 115.166 115.700 0.171 0.000 2.599 28 S HA 0.559 5.029 4.470 0.000 0.000 0.287 28 S C -0.597 174.176 174.600 0.289 0.000 1.105 28 S CA -0.936 57.359 58.200 0.159 0.000 0.899 28 S CB 1.489 64.765 63.200 0.127 0.000 1.100 28 S HN 0.790 nan 8.310 nan 0.000 0.482 29 L N 2.127 123.532 121.223 0.302 0.000 2.805 29 L HA 0.223 4.563 4.340 0.000 0.000 0.237 29 L C 0.897 177.953 176.870 0.311 0.000 1.252 29 L CA -0.069 54.947 54.840 0.294 0.000 1.064 29 L CB -0.363 41.879 42.059 0.304 0.000 1.361 29 L HN 0.943 nan 8.230 nan 0.000 0.474 30 S N -4.098 111.772 115.700 0.284 0.000 2.733 30 S HA 0.150 4.620 4.470 0.000 0.000 0.247 30 S C 0.579 175.365 174.600 0.309 0.000 1.043 30 S CA -0.493 57.894 58.200 0.311 0.000 1.066 30 S CB 0.375 63.701 63.200 0.210 0.000 1.045 30 S HN 0.159 nan 8.310 nan 0.000 0.586 31 T N 2.329 116.985 114.554 0.170 0.000 2.837 31 T HA 0.402 4.752 4.350 0.000 0.000 0.285 31 T C 1.106 175.461 174.700 -0.575 0.000 0.984 31 T CA -0.372 61.682 62.100 -0.076 0.000 1.049 31 T CB 1.582 70.415 68.868 -0.059 0.000 0.947 31 T HN 0.114 nan 8.240 nan 0.000 0.472 32 S N 2.969 118.079 115.700 -0.983 0.000 2.426 32 S HA -0.211 4.259 4.470 0.000 0.000 0.253 32 S C 2.078 175.657 174.600 -1.703 0.000 1.104 32 S CA 2.022 59.077 58.200 -1.908 0.000 1.158 32 S CB -0.489 62.222 63.200 -0.814 0.000 1.043 32 S HN 0.974 nan 8.310 nan 0.000 0.443 33 G N 0.043 108.393 108.800 -0.749 0.000 3.277 33 G HA2 0.362 4.322 3.960 0.000 0.000 0.243 33 G HA3 0.362 4.322 3.960 0.000 0.000 0.243 33 G C 0.359 175.147 174.900 -0.187 0.000 1.107 33 G CA -0.370 44.522 45.100 -0.346 0.000 0.771 33 G HN 0.266 nan 8.290 nan 0.000 0.544 34 I N 0.813 121.231 120.570 -0.254 0.000 3.079 34 I HA 0.606 4.776 4.170 0.000 0.000 0.295 34 I C 0.865 176.916 176.117 -0.110 0.000 1.094 34 I CA 0.026 61.220 61.300 -0.177 0.000 1.295 34 I CB 0.767 38.718 38.000 -0.082 0.000 1.443 34 I HN 0.143 nan 8.210 nan 0.000 0.607 35 G N 1.535 110.130 108.800 -0.342 0.000 2.387 35 G HA2 0.495 4.455 3.960 0.000 0.000 0.294 35 G HA3 0.495 4.455 3.960 0.000 0.000 0.294 35 G C -1.537 173.017 174.900 -0.578 0.000 1.509 35 G CA -0.488 44.333 45.100 -0.465 0.000 0.806 35 G HN 0.618 nan 8.290 nan 0.000 0.546 36 V N -1.825 117.775 119.914 -0.523 0.000 2.656 36 V HA 0.941 5.061 4.120 0.000 0.000 0.307 36 V C -0.126 175.635 176.094 -0.555 0.000 1.051 36 V CA -0.716 61.252 62.300 -0.554 0.000 0.893 36 V CB 1.350 32.886 31.823 -0.479 0.000 0.999 36 V HN 0.935 nan 8.190 nan 0.000 0.426 37 T N 3.117 117.296 114.554 -0.626 0.000 2.940 37 T HA 0.668 5.018 4.350 0.000 0.000 0.288 37 T C -1.214 173.090 174.700 -0.661 0.000 1.033 37 T CA -0.133 61.672 62.100 -0.493 0.000 1.033 37 T CB 1.612 70.261 68.868 -0.364 0.000 1.079 37 T HN 0.787 nan 8.240 nan 0.000 0.496 38 W N 1.345 122.474 121.300 -0.285 0.000 2.600 38 W HA 0.729 5.389 4.660 -0.000 0.000 0.325 38 W C -0.794 175.586 176.519 -0.231 0.000 1.034 38 W CA -0.648 56.568 57.345 -0.216 0.000 1.226 38 W CB 1.029 30.379 29.460 -0.183 0.000 1.379 38 W HN 0.394 nan 8.180 nan 0.000 0.466 39 I N 2.418 123.069 120.570 0.134 0.000 2.828 39 I HA 0.512 4.682 4.170 0.000 0.000 0.302 39 I C -0.445 175.740 176.117 0.114 0.000 1.101 39 I CA -1.247 60.090 61.300 0.061 0.000 1.031 39 I CB 2.382 40.364 38.000 -0.030 0.000 1.231 39 I HN 0.277 nan 8.210 nan 0.000 0.427 40 R N 3.335 123.820 120.500 -0.024 0.000 2.476 40 R HA 0.456 4.796 4.340 0.000 0.000 0.305 40 R C -1.318 174.907 176.300 -0.125 0.000 0.965 40 R CA -0.619 55.363 56.100 -0.197 0.000 0.867 40 R CB 1.605 31.671 30.300 -0.390 0.000 1.176 40 R HN 0.652 nan 8.270 nan 0.000 0.447 41 Q N 5.938 125.695 119.800 -0.071 0.000 2.357 41 Q HA 0.413 4.753 4.340 0.000 0.000 0.266 41 Q C -2.433 173.573 176.000 0.009 0.000 1.021 41 Q CA -2.100 53.683 55.803 -0.033 0.000 0.784 41 Q CB 1.899 30.607 28.738 -0.049 0.000 1.243 41 Q HN 0.323 nan 8.270 nan 0.000 0.465 42 P HA 0.084 nan 4.420 nan 0.000 0.293 42 P C -0.843 176.480 177.300 0.039 0.000 1.298 42 P CA -0.470 62.638 63.100 0.015 0.000 0.757 42 P CB 0.565 32.270 31.700 0.010 0.000 1.262 43 S N 0.104 115.831 115.700 0.045 0.000 2.457 43 S HA 0.316 4.786 4.470 0.000 0.000 0.294 43 S C 1.551 176.172 174.600 0.036 0.000 1.201 43 S CA 0.777 59.005 58.200 0.047 0.000 1.112 43 S CB -1.285 61.947 63.200 0.053 0.000 1.018 43 S HN 0.866 nan 8.310 nan 0.000 0.511 44 G N 4.036 112.855 108.800 0.033 0.000 2.587 44 G HA2 -0.343 3.617 3.960 0.000 0.000 0.246 44 G HA3 -0.343 3.617 3.960 0.000 0.000 0.246 44 G C 0.370 175.281 174.900 0.018 0.000 1.058 44 G CA 0.756 45.871 45.100 0.025 0.000 0.658 44 G HN 0.590 nan 8.290 nan 0.000 0.538 45 K N 0.974 121.386 120.400 0.019 0.000 2.285 45 K HA 0.382 4.702 4.320 0.000 0.000 0.255 45 K C 1.720 178.324 176.600 0.007 0.000 1.000 45 K CA 0.165 56.461 56.287 0.014 0.000 0.887 45 K CB 0.013 32.523 32.500 0.017 0.000 0.997 45 K HN 0.295 nan 8.250 nan 0.000 0.510 46 G N 0.638 109.441 108.800 0.005 0.000 3.107 46 G HA2 0.156 4.116 3.960 0.000 0.000 0.155 46 G HA3 0.156 4.116 3.960 0.000 0.000 0.155 46 G C -0.415 174.479 174.900 -0.009 0.000 1.875 46 G CA -0.373 44.725 45.100 -0.003 0.000 1.004 46 G HN 0.349 nan 8.290 nan 0.000 0.480 47 L N 0.706 121.934 121.223 0.008 0.000 2.319 47 L HA 0.457 4.797 4.340 0.000 0.000 0.281 47 L C -0.562 176.350 176.870 0.069 0.000 1.005 47 L CA -0.294 54.562 54.840 0.028 0.000 0.828 47 L CB 1.847 43.942 42.059 0.060 0.000 1.227 47 L HN 0.523 nan 8.230 nan 0.000 0.415 48 E N 2.430 122.670 120.200 0.067 0.000 2.195 48 E HA 0.219 4.569 4.350 0.000 0.000 0.271 48 E C -1.589 175.118 176.600 0.178 0.000 0.923 48 E CA -0.776 55.691 56.400 0.112 0.000 0.790 48 E CB 1.967 31.704 29.700 0.062 0.000 1.155 48 E HN 0.464 nan 8.360 nan 0.000 0.402 49 W N 6.884 128.202 121.300 0.030 0.000 2.316 49 W HA 0.283 4.943 4.660 0.000 0.000 0.308 49 W C -0.485 176.070 176.519 0.059 0.000 1.106 49 W CA -0.476 56.892 57.345 0.038 0.000 1.262 49 W CB 0.468 29.951 29.460 0.038 0.000 1.233 49 W HN 0.631 nan 8.180 nan 0.000 0.447 50 L N 4.957 125.904 121.223 -0.459 0.000 2.071 50 L HA 0.419 4.759 4.340 0.000 0.000 0.201 50 L C 1.170 177.254 176.870 -1.310 0.000 1.076 50 L CA 0.851 55.370 54.840 -0.534 0.000 0.755 50 L CB -0.929 40.996 42.059 -0.222 0.000 0.915 50 L HN 0.566 nan 8.230 nan 0.000 0.445 51 A N -1.433 120.430 122.820 -1.595 0.000 2.410 51 A HA 0.631 4.951 4.320 0.000 0.000 0.300 51 A C -1.199 176.070 177.584 -0.524 0.000 1.077 51 A CA -0.419 50.645 52.037 -1.621 0.000 0.610 51 A CB 0.973 19.413 19.000 -0.933 0.000 1.371 51 A HN -0.058 nan 8.150 nan 0.000 0.510 52 T N 1.189 115.736 114.554 -0.011 0.000 3.143 52 T HA 0.495 4.845 4.350 0.000 0.000 0.312 52 T C -0.770 173.891 174.700 -0.066 0.000 0.986 52 T CA -0.126 61.976 62.100 0.003 0.000 1.024 52 T CB 0.560 69.486 68.868 0.097 0.000 1.030 52 T HN 0.558 nan 8.240 nan 0.000 0.448 53 I N 2.878 123.361 120.570 -0.144 0.000 2.396 53 I HA 0.342 4.512 4.170 0.000 0.000 0.289 53 I C -0.476 175.564 176.117 -0.128 0.000 1.056 53 I CA -0.393 60.893 61.300 -0.023 0.000 1.365 53 I CB 0.620 38.648 38.000 0.046 0.000 1.407 53 I HN 0.526 nan 8.210 nan 0.000 0.509 54 W N 6.093 127.456 121.300 0.105 0.000 2.512 54 W HA 0.265 4.925 4.660 -0.000 0.000 0.335 54 W C 1.130 177.723 176.519 0.123 0.000 1.088 54 W CA -0.624 56.812 57.345 0.153 0.000 1.236 54 W CB 0.602 30.148 29.460 0.143 0.000 1.307 54 W HN 0.576 nan 8.180 nan 0.000 0.567 55 W N 1.913 123.382 121.300 0.281 0.000 2.304 55 W HA -0.268 4.392 4.660 -0.000 0.000 0.315 55 W C 1.290 177.915 176.519 0.176 0.000 1.233 55 W CA 2.169 59.627 57.345 0.190 0.000 1.261 55 W CB -1.535 28.026 29.460 0.168 0.000 1.150 55 W HN 0.484 nan 8.180 nan 0.000 0.494 56 D N 0.540 120.179 120.400 -1.268 0.000 2.378 56 D HA -0.158 4.482 4.640 0.000 0.000 0.227 56 D C 0.412 176.479 176.300 -0.388 0.000 1.012 56 D CA 1.475 54.833 54.000 -1.071 0.000 0.905 56 D CB -0.859 39.137 40.800 -1.340 0.000 0.895 56 D HN 0.311 nan 8.370 nan 0.000 0.532 57 D N -0.340 119.964 120.400 -0.160 0.000 3.044 57 D HA -0.190 4.450 4.640 0.000 0.000 0.206 57 D C -0.944 175.384 176.300 0.045 0.000 1.053 57 D CA 0.806 54.803 54.000 -0.004 0.000 0.990 57 D CB -1.631 39.160 40.800 -0.015 0.000 1.078 57 D HN 0.316 nan 8.370 nan 0.000 0.433 58 D N 0.778 121.204 120.400 0.042 0.000 2.422 58 D HA 0.255 4.895 4.640 0.000 0.000 0.227 58 D C -0.268 176.190 176.300 0.264 0.000 1.190 58 D CA -0.297 53.749 54.000 0.075 0.000 0.905 58 D CB -0.345 40.416 40.800 -0.065 0.000 1.034 58 D HN 0.511 nan 8.370 nan 0.000 0.507 59 N N 2.070 120.943 118.700 0.289 0.000 2.473 59 N HA 0.524 5.264 4.740 0.000 0.000 0.291 59 N C -0.577 175.190 175.510 0.429 0.000 1.083 59 N CA -0.927 52.353 53.050 0.385 0.000 0.951 59 N CB 1.238 39.928 38.487 0.338 0.000 1.164 59 N HN 0.030 nan 8.380 nan 0.000 0.480 60 R N 1.691 122.467 120.500 0.461 0.000 2.451 60 R HA 0.296 4.636 4.340 0.000 0.000 0.307 60 R C -1.262 175.352 176.300 0.523 0.000 0.965 60 R CA -0.616 55.802 56.100 0.529 0.000 0.865 60 R CB 0.328 30.949 30.300 0.535 0.000 1.174 60 R HN 0.625 nan 8.270 nan 0.000 0.455 61 Y N 0.688 121.164 120.300 0.294 0.000 2.432 61 Y HA 0.238 4.788 4.550 -0.000 0.000 0.322 61 Y C 1.128 177.191 175.900 0.271 0.000 1.246 61 Y CA -1.184 56.986 58.100 0.117 0.000 1.268 61 Y CB 0.801 39.293 38.460 0.053 0.000 1.276 61 Y HN 0.482 nan 8.280 nan 0.000 0.499 62 N N 3.026 121.865 118.700 0.230 0.000 2.513 62 N HA 0.109 4.849 4.740 0.000 0.000 0.268 62 N C -1.898 173.791 175.510 0.299 0.000 1.180 62 N CA -1.575 51.730 53.050 0.424 0.000 0.948 62 N CB 0.940 39.566 38.487 0.232 0.000 1.083 62 N HN 0.224 nan 8.380 nan 0.000 0.455 63 P HA -0.138 nan 4.420 nan 0.000 0.218 63 P C 0.759 178.134 177.300 0.125 0.000 1.148 63 P CA 1.018 64.219 63.100 0.169 0.000 0.822 63 P CB 0.225 32.010 31.700 0.142 0.000 0.784 64 S N -1.900 113.880 115.700 0.133 0.000 2.593 64 S HA 0.144 4.614 4.470 0.000 0.000 0.217 64 S C 1.560 176.210 174.600 0.083 0.000 0.966 64 S CA 0.038 58.295 58.200 0.096 0.000 0.914 64 S CB -0.507 62.750 63.200 0.095 0.000 0.776 64 S HN 0.022 nan 8.310 nan 0.000 0.523 65 L N -0.322 120.961 121.223 0.100 0.000 2.758 65 L HA 0.284 4.624 4.340 0.000 0.000 0.234 65 L C 2.212 179.132 176.870 0.084 0.000 1.049 65 L CA -0.016 54.870 54.840 0.077 0.000 0.908 65 L CB -0.514 41.582 42.059 0.062 0.000 1.362 65 L HN 0.075 nan 8.230 nan 0.000 0.499 66 K N 1.823 122.304 120.400 0.136 0.000 2.097 66 K HA -0.352 3.968 4.320 0.000 0.000 0.223 66 K C 1.936 178.512 176.600 -0.040 0.000 1.049 66 K CA 2.859 59.199 56.287 0.088 0.000 0.956 66 K CB -0.621 31.887 32.500 0.014 0.000 0.746 66 K HN 0.452 nan 8.250 nan 0.000 0.461 67 S N 1.214 116.897 115.700 -0.028 0.000 2.401 67 S HA -0.265 4.205 4.470 0.000 0.000 0.236 67 S C 1.723 176.296 174.600 -0.045 0.000 1.058 67 S CA 2.125 60.300 58.200 -0.043 0.000 1.151 67 S CB -0.831 62.359 63.200 -0.016 0.000 1.049 67 S HN 0.663 nan 8.310 nan 0.000 0.432 68 R N 0.488 120.974 120.500 -0.024 0.000 2.586 68 R HA 0.631 4.971 4.340 0.000 0.000 0.306 68 R C -0.583 175.694 176.300 -0.039 0.000 1.079 68 R CA -0.391 55.684 56.100 -0.040 0.000 1.083 68 R CB -0.227 30.048 30.300 -0.042 0.000 1.306 68 R HN 0.365 nan 8.270 nan 0.000 0.567 69 L N 0.021 121.251 121.223 0.012 0.000 2.381 69 L HA 0.607 4.947 4.340 0.000 0.000 0.268 69 L C -1.183 175.840 176.870 0.254 0.000 0.997 69 L CA -0.251 54.647 54.840 0.096 0.000 0.818 69 L CB 2.690 44.854 42.059 0.174 0.000 1.310 69 L HN 0.121 nan 8.230 nan 0.000 0.416 70 T N 3.534 118.254 114.554 0.276 0.000 3.097 70 T HA 0.644 4.994 4.350 0.000 0.000 0.332 70 T C -1.264 173.554 174.700 0.197 0.000 1.269 70 T CA -0.055 62.309 62.100 0.440 0.000 1.076 70 T CB 0.872 69.826 68.868 0.145 0.000 1.209 70 T HN 0.771 nan 8.240 nan 0.000 0.474 71 V N 1.941 121.996 119.914 0.235 0.000 3.166 71 V HA 1.085 5.205 4.120 0.000 0.000 0.317 71 V C -0.152 176.061 176.094 0.198 0.000 1.136 71 V CA -0.112 62.242 62.300 0.090 0.000 1.035 71 V CB 1.488 33.286 31.823 -0.040 0.000 1.110 71 V HN 1.366 nan 8.190 nan 0.000 0.450 72 S N 0.287 116.149 115.700 0.269 0.000 2.655 72 S HA 0.794 5.264 4.470 0.000 0.000 0.266 72 S C -1.456 173.409 174.600 0.441 0.000 1.149 72 S CA -0.461 57.937 58.200 0.329 0.000 0.818 72 S CB 1.715 65.095 63.200 0.300 0.000 1.130 72 S HN 1.940 nan 8.310 nan 0.000 0.476 73 K N 0.377 121.036 120.400 0.432 0.000 2.589 73 K HA 0.325 4.645 4.320 0.000 0.000 0.298 73 K C -1.905 174.903 176.600 0.347 0.000 1.136 73 K CA -0.441 56.058 56.287 0.352 0.000 1.020 73 K CB 0.734 33.373 32.500 0.231 0.000 1.345 73 K HN 0.574 nan 8.250 nan 0.000 0.478 74 D N 3.965 124.641 120.400 0.460 0.000 2.357 74 D HA -0.001 4.639 4.640 0.000 0.000 0.265 74 D C -0.084 176.314 176.300 0.164 0.000 1.334 74 D CA 0.413 54.586 54.000 0.287 0.000 0.984 74 D CB 0.887 41.872 40.800 0.308 0.000 1.077 74 D HN 0.612 nan 8.370 nan 0.000 0.514 75 T N 2.376 117.025 114.554 0.158 0.000 2.555 75 T HA -0.261 4.089 4.350 0.000 0.000 0.264 75 T C 2.110 176.855 174.700 0.076 0.000 1.083 75 T CA 2.347 64.535 62.100 0.147 0.000 1.179 75 T CB -0.539 68.418 68.868 0.148 0.000 0.863 75 T HN 0.658 nan 8.240 nan 0.000 0.412 76 S N 2.293 118.029 115.700 0.060 0.000 2.432 76 S HA -0.259 4.211 4.470 0.000 0.000 0.243 76 S C 1.296 175.876 174.600 -0.035 0.000 1.069 76 S CA 1.916 60.128 58.200 0.020 0.000 1.047 76 S CB -0.579 62.637 63.200 0.027 0.000 0.854 76 S HN 0.519 nan 8.310 nan 0.000 0.474 77 N N 1.552 120.215 118.700 -0.062 0.000 2.282 77 N HA 0.284 5.024 4.740 0.000 0.000 0.240 77 N C -0.929 174.380 175.510 -0.335 0.000 1.182 77 N CA -0.021 52.944 53.050 -0.142 0.000 0.874 77 N CB 0.184 38.625 38.487 -0.076 0.000 1.126 77 N HN 0.408 nan 8.380 nan 0.000 0.516 78 N N 0.862 119.289 118.700 -0.455 0.000 2.727 78 N HA -0.215 4.525 4.740 0.000 0.000 0.251 78 N C -1.168 173.505 175.510 -1.396 0.000 1.040 78 N CA 0.756 53.027 53.050 -1.298 0.000 0.712 78 N CB -1.394 36.227 38.487 -1.443 0.000 0.912 78 N HN 0.479 nan 8.380 nan 0.000 0.545 79 Q N -0.733 118.755 119.800 -0.520 0.000 2.294 79 Q HA 0.732 5.072 4.340 0.000 0.000 0.264 79 Q C -0.849 174.801 176.000 -0.583 0.000 0.992 79 Q CA -0.510 55.035 55.803 -0.429 0.000 0.747 79 Q CB 1.982 30.530 28.738 -0.317 0.000 1.262 79 Q HN 0.399 nan 8.270 nan 0.000 0.452 80 A N 2.409 124.975 122.820 -0.424 0.000 2.299 80 A HA 0.959 5.279 4.320 0.000 0.000 0.332 80 A C -1.143 176.106 177.584 -0.558 0.000 1.131 80 A CA -0.305 51.514 52.037 -0.364 0.000 0.844 80 A CB 0.757 19.820 19.000 0.105 0.000 1.251 80 A HN 0.557 nan 8.150 nan 0.000 0.486 81 F N -0.568 119.619 119.950 0.394 0.000 2.664 81 F HA 0.674 5.201 4.527 -0.000 0.000 0.317 81 F C -0.596 175.081 175.800 -0.205 0.000 1.108 81 F CA -1.064 57.046 58.000 0.183 0.000 0.957 81 F CB 1.593 40.627 39.000 0.057 0.000 1.365 81 F HN 0.422 nan 8.300 nan 0.000 0.475 82 L N 1.868 122.824 121.223 -0.444 0.000 2.386 82 L HA 0.591 4.931 4.340 0.000 0.000 0.271 82 L C -1.763 174.910 176.870 -0.327 0.000 0.993 82 L CA -0.361 54.050 54.840 -0.715 0.000 0.819 82 L CB 1.819 42.982 42.059 -1.495 0.000 1.294 82 L HN 0.863 nan 8.230 nan 0.000 0.414 83 N N 4.851 123.399 118.700 -0.254 0.000 2.399 83 N HA 0.551 5.291 4.740 0.000 0.000 0.284 83 N C -1.036 174.280 175.510 -0.323 0.000 1.025 83 N CA -0.286 52.618 53.050 -0.242 0.000 0.885 83 N CB 2.313 40.713 38.487 -0.145 0.000 1.339 83 N HN 0.592 nan 8.380 nan 0.000 0.487 84 M N 3.161 122.387 119.600 -0.623 0.000 2.253 84 M HA 0.501 4.981 4.480 0.000 0.000 0.314 84 M C -1.605 174.318 176.300 -0.628 0.000 1.019 84 M CA -0.592 54.313 55.300 -0.659 0.000 0.932 84 M CB 1.275 33.329 32.600 -0.910 0.000 1.606 84 M HN 0.444 nan 8.290 nan 0.000 0.430 85 M N 1.576 120.982 119.600 -0.323 0.000 2.706 85 M HA 0.450 4.930 4.480 0.000 0.000 0.304 85 M C 0.577 176.796 176.300 -0.134 0.000 1.217 85 M CA 0.163 55.339 55.300 -0.206 0.000 0.922 85 M CB 1.483 34.006 32.600 -0.129 0.000 1.637 85 M HN 0.809 nan 8.290 nan 0.000 0.492 86 T N -0.507 114.000 114.554 -0.078 0.000 3.622 86 T HA -0.081 4.269 4.350 0.000 0.000 0.380 86 T C -0.119 174.576 174.700 -0.009 0.000 0.764 86 T CA -0.024 62.058 62.100 -0.031 0.000 1.908 86 T CB -2.362 66.492 68.868 -0.024 0.000 1.771 86 T HN 0.525 nan 8.240 nan 0.000 0.706 87 V N 2.065 121.979 119.914 -0.000 0.000 2.475 87 V HA 0.105 4.225 4.120 0.000 0.000 0.292 87 V C 1.117 177.272 176.094 0.102 0.000 1.003 87 V CA 0.091 62.435 62.300 0.074 0.000 1.120 87 V CB -0.101 31.837 31.823 0.190 0.000 0.937 87 V HN 0.701 nan 8.190 nan 0.000 0.476 88 E N 2.748 123.007 120.200 0.097 0.000 2.222 88 E HA 0.409 4.759 4.350 0.000 0.000 0.272 88 E C 1.193 177.860 176.600 0.111 0.000 0.982 88 E CA -0.041 56.411 56.400 0.087 0.000 0.842 88 E CB 1.258 30.996 29.700 0.063 0.000 1.144 88 E HN 0.664 nan 8.360 nan 0.000 0.397 89 T N 1.171 115.784 114.554 0.098 0.000 2.314 89 T HA -0.452 3.898 4.350 0.000 0.000 0.215 89 T C 1.962 176.731 174.700 0.115 0.000 1.534 89 T CA 2.390 64.552 62.100 0.103 0.000 1.080 89 T CB -1.507 67.409 68.868 0.081 0.000 0.833 89 T HN 0.788 nan 8.240 nan 0.000 0.429 90 A N 3.098 125.975 122.820 0.094 0.000 1.942 90 A HA -0.379 3.941 4.320 0.000 0.000 0.227 90 A C 2.062 179.713 177.584 0.110 0.000 1.445 90 A CA 2.995 55.085 52.037 0.088 0.000 0.704 90 A CB -1.557 17.486 19.000 0.071 0.000 0.841 90 A HN 0.811 nan 8.150 nan 0.000 0.495 91 D N -0.577 119.914 120.400 0.150 0.000 2.280 91 D HA -0.085 4.555 4.640 0.000 0.000 0.206 91 D C 1.128 177.607 176.300 0.299 0.000 0.988 91 D CA 1.368 55.510 54.000 0.236 0.000 0.886 91 D CB -1.052 39.938 40.800 0.316 0.000 0.914 91 D HN 0.471 nan 8.370 nan 0.000 0.473 92 T N 0.160 114.852 114.554 0.229 0.000 2.758 92 T HA 0.349 4.699 4.350 0.000 0.000 0.281 92 T C -0.190 174.620 174.700 0.182 0.000 0.963 92 T CA 0.250 62.478 62.100 0.214 0.000 1.201 92 T CB -0.209 68.753 68.868 0.158 0.000 0.906 92 T HN 0.245 nan 8.240 nan 0.000 0.528 93 A N 5.069 128.047 122.820 0.263 0.000 2.438 93 A HA 0.564 4.884 4.320 0.000 0.000 0.301 93 A C -1.259 176.504 177.584 0.297 0.000 1.101 93 A CA -0.895 51.233 52.037 0.152 0.000 0.621 93 A CB 0.693 19.657 19.000 -0.061 0.000 1.350 93 A HN 0.729 nan 8.150 nan 0.000 0.496 94 I N 1.845 122.554 120.570 0.231 0.000 2.287 94 I HA 0.329 4.499 4.170 0.000 0.000 0.290 94 I C -1.161 175.275 176.117 0.532 0.000 1.069 94 I CA -0.264 61.258 61.300 0.371 0.000 1.237 94 I CB 0.124 38.322 38.000 0.331 0.000 1.418 94 I HN 0.461 nan 8.210 nan 0.000 0.481 95 Y N 5.887 126.357 120.300 0.284 0.000 2.299 95 Y HA 0.446 4.996 4.550 0.000 0.000 0.326 95 Y C -0.193 176.008 175.900 0.503 0.000 1.164 95 Y CA -0.600 57.748 58.100 0.414 0.000 1.234 95 Y CB 0.428 39.057 38.460 0.281 0.000 1.219 95 Y HN 0.299 nan 8.280 nan 0.000 0.497 96 Y N 0.512 121.017 120.300 0.341 0.000 2.562 96 Y HA 0.611 5.161 4.550 0.000 0.000 0.343 96 Y C -0.234 175.647 175.900 -0.031 0.000 1.025 96 Y CA -2.509 55.699 58.100 0.180 0.000 1.082 96 Y CB 1.543 40.106 38.460 0.172 0.000 1.264 96 Y HN 0.725 nan 8.280 nan 0.000 0.478 97 c N 0.541 119.041 118.600 -0.166 0.000 2.397 97 c HA 1.010 5.580 4.570 0.000 0.000 0.325 97 c C -0.392 173.354 174.090 -0.573 0.000 1.201 97 c CA -0.775 55.100 56.329 -0.758 0.000 1.377 97 c CB -0.147 41.600 42.510 -1.271 0.000 2.038 97 c HN 1.033 nan 8.230 nan 0.000 0.457 98 A N 3.878 126.261 122.820 -0.728 0.000 2.374 98 A HA 0.725 5.045 4.320 0.000 0.000 0.317 98 A C -0.458 176.764 177.584 -0.603 0.000 1.094 98 A CA -0.341 51.272 52.037 -0.707 0.000 0.765 98 A CB 1.226 19.437 19.000 -1.316 0.000 1.268 98 A HN 0.981 nan 8.150 nan 0.000 0.438 99 Q N 1.856 121.366 119.800 -0.483 0.000 2.307 99 Q HA 0.317 4.657 4.340 0.000 0.000 0.261 99 Q C -0.639 175.058 176.000 -0.505 0.000 1.051 99 Q CA 0.080 55.499 55.803 -0.639 0.000 0.911 99 Q CB 0.419 28.691 28.738 -0.778 0.000 1.227 99 Q HN 0.737 nan 8.270 nan 0.000 0.418 100 S N 2.255 117.629 115.700 -0.543 0.000 2.525 100 S HA 0.904 5.374 4.470 0.000 0.000 0.290 100 S C -0.760 173.607 174.600 -0.389 0.000 1.152 100 S CA -0.757 57.196 58.200 -0.410 0.000 1.072 100 S CB 1.962 64.885 63.200 -0.462 0.000 1.027 100 S HN 0.710 nan 8.310 nan 0.000 0.500 101 A N 1.910 124.599 122.820 -0.219 0.000 2.540 101 A HA 0.619 4.939 4.320 0.000 0.000 0.297 101 A C -0.857 176.710 177.584 -0.029 0.000 1.056 101 A CA -0.782 51.166 52.037 -0.148 0.000 0.700 101 A CB 0.747 19.635 19.000 -0.187 0.000 1.280 101 A HN 0.839 nan 8.150 nan 0.000 0.398 102 I N 3.389 123.979 120.570 0.033 0.000 2.293 102 I HA 0.079 4.249 4.170 0.000 0.000 0.299 102 I C 1.453 177.566 176.117 -0.006 0.000 1.153 102 I CA -0.095 61.240 61.300 0.057 0.000 1.302 102 I CB 0.619 38.689 38.000 0.115 0.000 1.460 102 I HN 0.869 nan 8.210 nan 0.000 0.552 103 T N 2.938 117.488 114.554 -0.006 0.000 2.555 103 T HA -0.158 4.192 4.350 0.000 0.000 0.264 103 T C 0.909 175.600 174.700 -0.016 0.000 1.083 103 T CA 1.523 63.614 62.100 -0.015 0.000 1.179 103 T CB -0.002 68.862 68.868 -0.007 0.000 0.863 103 T HN 0.613 nan 8.240 nan 0.000 0.412 104 S N -1.714 113.982 115.700 -0.007 0.000 2.776 104 S HA 0.345 4.815 4.470 0.000 0.000 0.292 104 S C 0.967 175.564 174.600 -0.003 0.000 1.187 104 S CA -0.430 57.765 58.200 -0.009 0.000 0.834 104 S CB 1.118 64.313 63.200 -0.008 0.000 1.199 104 S HN -0.029 nan 8.310 nan 0.000 0.514 105 V N 1.787 121.698 119.914 -0.005 0.000 2.736 105 V HA -0.136 3.984 4.120 0.000 0.000 0.262 105 V C 1.760 177.853 176.094 -0.003 0.000 1.114 105 V CA 2.519 64.817 62.300 -0.004 0.000 1.133 105 V CB -1.381 30.439 31.823 -0.004 0.000 0.703 105 V HN 0.972 nan 8.190 nan 0.000 0.495 106 T N -4.534 110.019 114.554 -0.001 0.000 3.262 106 T HA 0.243 4.593 4.350 0.000 0.000 0.300 106 T C -0.124 174.578 174.700 0.003 0.000 0.959 106 T CA -0.408 61.692 62.100 -0.001 0.000 0.936 106 T CB 0.239 69.106 68.868 -0.003 0.000 1.169 106 T HN 0.493 nan 8.240 nan 0.000 0.532 107 D N 1.183 121.587 120.400 0.007 0.000 2.896 107 D HA 0.515 5.155 4.640 0.000 0.000 0.241 107 D C -1.360 174.955 176.300 0.024 0.000 1.188 107 D CA -0.408 53.598 54.000 0.011 0.000 0.879 107 D CB 2.192 42.993 40.800 0.003 0.000 1.553 107 D HN 0.101 nan 8.370 nan 0.000 0.515 108 S N 0.485 116.206 115.700 0.034 0.000 2.706 108 S HA 0.648 5.118 4.470 0.000 0.000 0.270 108 S C -1.458 173.166 174.600 0.040 0.000 1.163 108 S CA -0.372 57.863 58.200 0.059 0.000 1.042 108 S CB 0.961 64.238 63.200 0.128 0.000 1.079 108 S HN 0.679 nan 8.310 nan 0.000 0.474 109 A N 4.101 126.930 122.820 0.015 0.000 2.530 109 A HA 0.859 5.179 4.320 0.000 0.000 0.288 109 A C -0.903 176.676 177.584 -0.009 0.000 1.172 109 A CA -0.840 51.206 52.037 0.015 0.000 0.733 109 A CB 1.247 20.256 19.000 0.015 0.000 1.320 109 A HN 0.729 nan 8.150 nan 0.000 0.419 110 M N 1.645 121.279 119.600 0.057 0.000 3.266 110 M HA 0.185 4.665 4.480 0.000 0.000 0.260 110 M C -0.404 175.992 176.300 0.159 0.000 1.319 110 M CA -0.143 55.194 55.300 0.061 0.000 1.412 110 M CB 0.015 32.716 32.600 0.168 0.000 1.113 110 M HN 0.770 nan 8.290 nan 0.000 0.588 111 D N 0.259 120.662 120.400 0.006 0.000 2.133 111 D HA -0.128 4.512 4.640 0.000 0.000 0.195 111 D C -0.192 175.865 176.300 -0.406 0.000 0.997 111 D CA 1.698 55.612 54.000 -0.143 0.000 0.840 111 D CB 0.056 40.850 40.800 -0.010 0.000 0.947 111 D HN 0.507 nan 8.370 nan 0.000 0.452 112 H N -2.410 116.716 119.070 0.095 0.000 2.771 112 H HA 0.410 4.966 4.556 0.000 0.000 0.361 112 H C -0.718 174.743 175.328 0.222 0.000 1.108 112 H CA -1.005 55.143 56.048 0.167 0.000 1.201 112 H CB 0.921 30.713 29.762 0.049 0.000 1.681 112 H HN -0.080 nan 8.280 nan 0.000 0.534 113 W N 1.224 122.554 121.300 0.050 0.000 2.797 113 W HA 0.755 5.415 4.660 0.000 0.000 0.613 113 W C 0.058 176.618 176.519 0.068 0.000 1.441 113 W CA -0.568 56.808 57.345 0.051 0.000 0.909 113 W CB 0.311 29.819 29.460 0.080 0.000 3.233 113 W HN 0.809 nan 8.180 nan 0.000 0.725 114 G N 1.120 110.150 108.800 0.384 0.000 1.843 114 G HA2 0.296 4.256 3.960 0.000 0.000 0.278 114 G HA3 0.296 4.256 3.960 0.000 0.000 0.278 114 G C -1.004 173.946 174.900 0.084 0.000 1.708 114 G CA -1.099 44.112 45.100 0.184 0.000 0.918 114 G HN 0.442 nan 8.290 nan 0.000 0.661 115 Q N 1.758 121.578 119.800 0.032 0.000 3.834 115 Q HA 0.020 4.360 4.340 0.000 0.000 0.400 115 Q C 0.826 176.571 176.000 -0.424 0.000 1.021 115 Q CA 0.993 56.713 55.803 -0.139 0.000 1.277 115 Q CB -0.738 27.962 28.738 -0.063 0.000 1.112 115 Q HN 1.479 nan 8.270 nan 0.000 0.497 116 G N 3.693 111.746 108.800 -1.246 0.000 2.492 116 G HA2 0.163 4.123 3.960 0.000 0.000 0.308 116 G HA3 0.163 4.123 3.960 0.000 0.000 0.308 116 G C -0.654 174.024 174.900 -0.369 0.000 1.323 116 G CA 0.278 44.630 45.100 -1.247 0.000 1.132 116 G HN 0.755 nan 8.290 nan 0.000 0.630 117 T N 0.002 114.488 114.554 -0.113 0.000 2.881 117 T HA 0.469 4.819 4.350 0.000 0.000 0.291 117 T C -0.097 174.646 174.700 0.072 0.000 0.990 117 T CA -0.370 61.726 62.100 -0.008 0.000 0.976 117 T CB 1.527 70.400 68.868 0.008 0.000 0.970 117 T HN 0.481 nan 8.240 nan 0.000 0.438 118 S N 2.027 117.745 115.700 0.030 0.000 2.562 118 S HA 0.474 4.944 4.470 0.000 0.000 0.281 118 S C -0.084 174.513 174.600 -0.006 0.000 1.333 118 S CA -0.574 57.659 58.200 0.054 0.000 1.052 118 S CB 0.517 63.734 63.200 0.028 0.000 0.884 118 S HN 0.554 nan 8.310 nan 0.000 0.506 119 V N 3.199 123.132 119.914 0.030 0.000 2.624 119 V HA 0.374 4.494 4.120 0.000 0.000 0.294 119 V C -0.158 175.953 176.094 0.029 0.000 1.077 119 V CA -0.833 61.410 62.300 -0.095 0.000 0.905 119 V CB 1.932 33.558 31.823 -0.329 0.000 1.025 119 V HN 1.026 nan 8.190 nan 0.000 0.440 120 T N 1.864 116.431 114.554 0.021 0.000 2.855 120 T HA 0.806 5.156 4.350 0.000 0.000 0.281 120 T C -0.576 174.184 174.700 0.100 0.000 1.007 120 T CA -0.794 61.355 62.100 0.082 0.000 1.009 120 T CB 1.920 70.835 68.868 0.079 0.000 0.983 120 T HN 0.270 nan 8.240 nan 0.000 0.455 121 V N 2.502 122.494 119.914 0.131 0.000 2.394 121 V HA 0.794 4.914 4.120 0.000 0.000 0.282 121 V C 0.166 176.349 176.094 0.148 0.000 1.031 121 V CA -0.446 61.938 62.300 0.140 0.000 0.881 121 V CB 0.939 32.848 31.823 0.143 0.000 0.982 121 V HN 1.157 nan 8.190 nan 0.000 0.451 122 S N 2.099 117.893 115.700 0.156 0.000 2.602 122 S HA 0.234 4.704 4.470 0.000 0.000 0.301 122 S C 0.816 175.455 174.600 0.066 0.000 1.091 122 S CA 0.049 58.340 58.200 0.153 0.000 0.895 122 S CB 1.628 65.021 63.200 0.321 0.000 1.090 122 S HN 1.026 nan 8.310 nan 0.000 0.449 123 S N 3.888 119.583 115.700 -0.008 0.000 2.343 123 S HA 0.122 4.592 4.470 0.000 0.000 0.219 123 S C 1.331 175.809 174.600 -0.203 0.000 1.033 123 S CA 0.782 58.940 58.200 -0.070 0.000 1.014 123 S CB -1.187 61.975 63.200 -0.064 0.000 0.915 123 S HN 1.788 nan 8.310 nan 0.000 0.435 124 A N 2.188 124.816 122.820 -0.321 0.000 2.642 124 A HA 0.452 4.772 4.320 0.000 0.000 0.228 124 A C 0.458 177.283 177.584 -1.264 0.000 1.045 124 A CA 0.445 52.058 52.037 -0.707 0.000 0.760 124 A CB -0.688 17.881 19.000 -0.717 0.000 0.958 124 A HN 1.292 nan 8.150 nan 0.000 0.505 125 A N 1.554 123.796 122.820 -0.963 0.000 2.384 125 A HA 0.710 5.030 4.320 0.000 0.000 0.312 125 A C 0.440 177.854 177.584 -0.282 0.000 1.113 125 A CA -0.124 51.548 52.037 -0.607 0.000 0.779 125 A CB 0.330 19.183 19.000 -0.245 0.000 1.307 125 A HN 1.324 nan 8.150 nan 0.000 0.436 126 T N 2.691 117.302 114.554 0.094 0.000 2.308 126 T HA 0.149 4.499 4.350 0.000 0.000 0.204 126 T C 0.520 175.330 174.700 0.183 0.000 1.089 126 T CA 1.706 63.968 62.100 0.271 0.000 1.419 126 T CB -1.303 67.675 68.868 0.183 0.000 1.041 126 T HN 1.071 nan 8.240 nan 0.000 0.458 127 T N 2.837 117.533 114.554 0.236 0.000 2.861 127 T HA 0.653 5.003 4.350 0.000 0.000 0.287 127 T C -2.902 171.773 174.700 -0.043 0.000 1.003 127 T CA -2.219 59.934 62.100 0.088 0.000 0.977 127 T CB 2.602 71.508 68.868 0.064 0.000 0.996 127 T HN 0.169 nan 8.240 nan 0.000 0.448 128 P HA 0.361 nan 4.420 nan 0.000 0.274 128 P C -2.693 174.538 177.300 -0.115 0.000 1.246 128 P CA -1.568 61.469 63.100 -0.104 0.000 0.795 128 P CB 0.121 31.804 31.700 -0.028 0.000 1.006 129 P HA 0.133 nan 4.420 nan 0.000 0.281 129 P C -0.566 176.676 177.300 -0.096 0.000 1.264 129 P CA -0.445 62.624 63.100 -0.052 0.000 0.824 129 P CB 0.815 32.481 31.700 -0.056 0.000 1.092 130 S N 1.041 116.662 115.700 -0.132 0.000 2.406 130 S HA 0.248 4.718 4.470 0.000 0.000 0.224 130 S C -0.535 173.694 174.600 -0.619 0.000 1.426 130 S CA -0.684 57.316 58.200 -0.334 0.000 1.179 130 S CB -0.609 62.461 63.200 -0.216 0.000 1.042 130 S HN 0.310 nan 8.310 nan 0.000 0.479 131 V N 6.431 126.039 119.914 -0.510 0.000 2.530 131 V HA 0.593 4.713 4.120 0.000 0.000 0.282 131 V C -1.600 174.197 176.094 -0.495 0.000 1.048 131 V CA 0.112 62.172 62.300 -0.401 0.000 0.997 131 V CB 0.524 32.231 31.823 -0.194 0.000 0.987 131 V HN 0.768 nan 8.190 nan 0.000 0.477 132 Y N 6.815 127.129 120.300 0.024 0.000 2.457 132 Y HA 0.595 5.145 4.550 0.000 0.000 0.343 132 Y C -2.330 173.592 175.900 0.037 0.000 0.994 132 Y CA -2.766 55.352 58.100 0.029 0.000 1.031 132 Y CB 2.188 40.669 38.460 0.035 0.000 1.246 132 Y HN 0.487 nan 8.280 nan 0.000 0.449 133 P HA 0.302 nan 4.420 nan 0.000 0.278 133 P C -1.016 176.368 177.300 0.140 0.000 1.238 133 P CA -0.275 62.915 63.100 0.151 0.000 0.794 133 P CB 1.593 33.371 31.700 0.129 0.000 0.955 134 L N 1.939 123.243 121.223 0.135 0.000 2.337 134 L HA 0.595 4.935 4.340 0.000 0.000 0.269 134 L C 0.604 177.475 176.870 0.001 0.000 1.018 134 L CA -0.739 54.148 54.840 0.078 0.000 0.876 134 L CB 1.118 43.234 42.059 0.096 0.000 1.236 134 L HN 0.350 nan 8.230 nan 0.000 0.436 135 A N 3.634 126.448 122.820 -0.010 0.000 2.269 135 A HA 0.758 5.078 4.320 0.000 0.000 0.319 135 A C -1.593 175.955 177.584 -0.061 0.000 1.110 135 A CA -1.158 50.834 52.037 -0.074 0.000 0.847 135 A CB 0.537 19.552 19.000 0.026 0.000 1.161 135 A HN 0.583 nan 8.150 nan 0.000 0.497 136 P HA 0.106 nan 4.420 nan 0.000 0.221 136 P C 1.215 178.540 177.300 0.041 0.000 1.150 136 P CA 1.443 64.530 63.100 -0.021 0.000 0.800 136 P CB -0.017 31.687 31.700 0.007 0.000 0.787 137 G N 0.402 109.250 108.800 0.080 0.000 2.652 137 G HA2 -0.423 3.537 3.960 0.000 0.000 0.318 137 G HA3 -0.423 3.537 3.960 0.000 0.000 0.318 137 G C 1.502 176.447 174.900 0.074 0.000 1.295 137 G CA 1.929 47.079 45.100 0.083 0.000 0.999 137 G HN 0.420 nan 8.290 nan 0.000 0.548 138 S N 0.600 116.330 115.700 0.050 0.000 2.427 138 S HA -0.097 4.373 4.470 0.000 0.000 0.261 138 S C 1.916 176.543 174.600 0.044 0.000 1.091 138 S CA 2.828 61.052 58.200 0.040 0.000 1.251 138 S CB -1.148 62.068 63.200 0.027 0.000 1.160 138 S HN 2.423 nan 8.310 nan 0.000 0.436 139 A N 3.156 126.000 122.820 0.039 0.000 2.655 139 A HA 0.665 4.985 4.320 0.000 0.000 0.297 139 A C 0.788 178.408 177.584 0.061 0.000 1.461 139 A CA 0.020 52.081 52.037 0.040 0.000 1.146 139 A CB -1.219 17.798 19.000 0.029 0.000 1.108 139 A HN 1.050 nan 8.150 nan 0.000 0.550 140 A N 2.747 125.609 122.820 0.069 0.000 2.281 140 A HA 0.405 4.725 4.320 0.000 0.000 0.271 140 A C 0.781 178.429 177.584 0.106 0.000 1.196 140 A CA -0.084 52.013 52.037 0.099 0.000 0.807 140 A CB -0.114 18.931 19.000 0.076 0.000 1.138 140 A HN 0.943 nan 8.150 nan 0.000 0.506 141 Q N -0.158 119.724 119.800 0.137 0.000 2.256 141 Q HA 0.240 4.580 4.340 0.000 0.000 0.281 141 Q C 0.464 176.509 176.000 0.075 0.000 1.162 141 Q CA 0.469 56.352 55.803 0.132 0.000 0.943 141 Q CB -0.315 28.510 28.738 0.145 0.000 1.195 141 Q HN 0.740 nan 8.270 nan 0.000 0.403 142 T N -0.330 114.262 114.554 0.064 0.000 3.587 142 T HA 0.011 4.361 4.350 0.000 0.000 0.221 142 T C 0.698 175.420 174.700 0.036 0.000 0.921 142 T CA 0.373 62.498 62.100 0.042 0.000 1.426 142 T CB -0.405 68.483 68.868 0.033 0.000 1.340 142 T HN 0.586 nan 8.240 nan 0.000 0.423 143 N N 1.380 120.099 118.700 0.032 0.000 2.344 143 N HA 0.076 4.816 4.740 0.000 0.000 0.236 143 N C 0.674 176.202 175.510 0.031 0.000 1.279 143 N CA 0.430 53.495 53.050 0.025 0.000 0.882 143 N CB 0.513 39.011 38.487 0.019 0.000 1.110 143 N HN 0.311 nan 8.380 nan 0.000 0.436 144 S N 0.579 116.293 115.700 0.023 0.000 2.660 144 S HA 0.104 4.574 4.470 0.000 0.000 0.228 144 S C -0.139 174.476 174.600 0.025 0.000 0.966 144 S CA 0.330 58.544 58.200 0.024 0.000 0.940 144 S CB -0.328 62.882 63.200 0.016 0.000 0.773 144 S HN 0.463 nan 8.310 nan 0.000 0.535 145 M N 1.292 120.906 119.600 0.022 0.000 2.327 145 M HA 0.513 4.993 4.480 0.000 0.000 0.298 145 M C -1.026 175.281 176.300 0.011 0.000 1.065 145 M CA -0.607 54.700 55.300 0.011 0.000 0.916 145 M CB 1.771 34.369 32.600 -0.004 0.000 1.630 145 M HN -0.272 nan 8.290 nan 0.000 0.442 146 V N 1.514 121.429 119.914 0.001 0.000 2.841 146 V HA 0.646 4.766 4.120 0.000 0.000 0.310 146 V C -0.178 175.853 176.094 -0.104 0.000 1.090 146 V CA -0.618 61.669 62.300 -0.022 0.000 0.930 146 V CB 2.595 34.445 31.823 0.044 0.000 1.014 146 V HN 0.900 nan 8.190 nan 0.000 0.425 147 T N 5.625 120.102 114.554 -0.128 0.000 2.867 147 T HA 0.737 5.087 4.350 0.000 0.000 0.282 147 T C -0.786 173.752 174.700 -0.270 0.000 1.000 147 T CA -0.401 61.590 62.100 -0.181 0.000 1.042 147 T CB 0.996 69.800 68.868 -0.107 0.000 0.973 147 T HN 0.247 nan 8.240 nan 0.000 0.465 148 L N 1.156 122.167 121.223 -0.353 0.000 2.359 148 L HA 0.928 5.268 4.340 0.000 0.000 0.256 148 L C 0.444 177.160 176.870 -0.257 0.000 1.026 148 L CA -0.635 53.976 54.840 -0.382 0.000 0.828 148 L CB 1.746 43.461 42.059 -0.574 0.000 1.406 148 L HN 0.909 nan 8.230 nan 0.000 0.413 149 G N -0.727 108.104 108.800 0.052 0.000 2.606 149 G HA2 0.546 4.506 3.960 0.000 0.000 0.300 149 G HA3 0.546 4.506 3.960 0.000 0.000 0.300 149 G C -2.235 172.960 174.900 0.493 0.000 1.360 149 G CA -0.335 44.978 45.100 0.355 0.000 0.783 149 G HN 0.605 nan 8.290 nan 0.000 0.484 150 c N -0.399 118.445 118.600 0.407 0.000 2.686 150 c HA 0.690 5.260 4.570 0.000 0.000 0.318 150 c C -0.977 173.226 174.090 0.189 0.000 1.160 150 c CA -0.663 55.796 56.329 0.216 0.000 1.396 150 c CB 0.873 43.399 42.510 0.026 0.000 1.924 150 c HN 0.851 nan 8.230 nan 0.000 0.471 151 L N 6.099 127.431 121.223 0.183 0.000 2.262 151 L HA 0.663 5.003 4.340 0.000 0.000 0.288 151 L C -0.546 176.414 176.870 0.151 0.000 1.035 151 L CA 0.225 55.190 54.840 0.208 0.000 0.820 151 L CB 1.131 43.373 42.059 0.305 0.000 1.204 151 L HN 0.490 nan 8.230 nan 0.000 0.424 152 V N 5.823 125.823 119.914 0.143 0.000 2.239 152 V HA 0.399 4.519 4.120 0.000 0.000 0.267 152 V C 0.099 176.295 176.094 0.169 0.000 1.056 152 V CA -0.672 61.702 62.300 0.123 0.000 0.830 152 V CB 0.245 32.165 31.823 0.163 0.000 1.090 152 V HN 0.772 nan 8.190 nan 0.000 0.459 153 K N 2.918 123.387 120.400 0.115 0.000 2.207 153 K HA 0.693 5.013 4.320 0.000 0.000 0.255 153 K C 0.613 177.251 176.600 0.063 0.000 0.941 153 K CA 0.237 56.591 56.287 0.111 0.000 0.825 153 K CB 1.805 34.417 32.500 0.188 0.000 1.119 153 K HN 0.862 nan 8.250 nan 0.000 0.430 154 G N 2.739 111.551 108.800 0.020 0.000 2.140 154 G HA2 -0.233 3.727 3.960 0.000 0.000 0.211 154 G HA3 -0.233 3.727 3.960 0.000 0.000 0.211 154 G C -0.904 174.013 174.900 0.029 0.000 1.013 154 G CA 0.537 45.642 45.100 0.008 0.000 0.705 154 G HN 0.762 nan 8.290 nan 0.000 0.508 155 Y N -1.945 118.353 120.300 -0.003 0.000 2.509 155 Y HA 0.821 5.371 4.550 0.000 0.000 0.341 155 Y C 0.574 176.520 175.900 0.077 0.000 1.038 155 Y CA -2.258 55.801 58.100 -0.069 0.000 1.089 155 Y CB 1.206 39.543 38.460 -0.206 0.000 1.241 155 Y HN 0.142 nan 8.280 nan 0.000 0.468 156 F N 2.617 122.654 119.950 0.144 0.000 2.387 156 F HA 0.557 5.084 4.527 -0.000 0.000 0.278 156 F C -2.143 173.820 175.800 0.273 0.000 1.010 156 F CA -1.067 56.947 58.000 0.024 0.000 1.236 156 F CB -0.670 38.320 39.000 -0.018 0.000 1.137 156 F HN 0.371 nan 8.300 nan 0.000 0.604 157 P HA 0.019 nan 4.420 nan 0.000 0.261 157 P C 0.249 177.775 177.300 0.377 0.000 1.203 157 P CA 0.559 63.656 63.100 -0.005 0.000 0.767 157 P CB 0.819 32.635 31.700 0.192 0.000 0.785 158 E N 7.429 127.865 120.200 0.392 0.000 2.119 158 E HA -0.186 4.164 4.350 0.000 0.000 0.221 158 E C -1.144 175.552 176.600 0.159 0.000 1.062 158 E CA 1.617 58.245 56.400 0.380 0.000 0.894 158 E CB -2.056 27.687 29.700 0.071 0.000 0.785 158 E HN 0.434 nan 8.360 nan 0.000 0.472 159 P HA -0.034 nan 4.420 nan 0.000 0.261 159 P C -0.874 176.302 177.300 -0.206 0.000 1.173 159 P CA 0.562 63.599 63.100 -0.104 0.000 0.760 159 P CB 0.978 32.606 31.700 -0.120 0.000 0.783 160 V N 3.460 123.246 119.914 -0.213 0.000 2.766 160 V HA 0.280 4.400 4.120 0.000 0.000 0.286 160 V C -0.511 175.487 176.094 -0.160 0.000 1.237 160 V CA -0.107 62.042 62.300 -0.251 0.000 0.934 160 V CB 1.745 33.246 31.823 -0.537 0.000 1.068 160 V HN 0.810 nan 8.190 nan 0.000 0.451 161 T N 3.402 117.882 114.554 -0.124 0.000 2.943 161 T HA 0.873 5.223 4.350 0.000 0.000 0.284 161 T C -0.522 174.120 174.700 -0.097 0.000 1.015 161 T CA -0.302 61.742 62.100 -0.092 0.000 1.042 161 T CB 1.795 70.616 68.868 -0.078 0.000 1.055 161 T HN 1.912 nan 8.240 nan 0.000 0.500 162 V N 1.567 121.427 119.914 -0.089 0.000 2.966 162 V HA 0.687 4.807 4.120 0.000 0.000 0.288 162 V C -0.593 175.427 176.094 -0.124 0.000 1.380 162 V CA 0.296 62.515 62.300 -0.135 0.000 0.966 162 V CB 1.680 33.407 31.823 -0.159 0.000 1.115 162 V HN 1.611 nan 8.190 nan 0.000 0.436 163 T N 2.085 116.535 114.554 -0.175 0.000 2.645 163 T HA 0.787 5.137 4.350 0.000 0.000 0.273 163 T C -1.374 173.175 174.700 -0.252 0.000 0.960 163 T CA -0.683 61.369 62.100 -0.080 0.000 1.051 163 T CB 1.864 70.736 68.868 0.008 0.000 1.366 163 T HN 0.797 nan 8.240 nan 0.000 0.536 164 W N 1.127 122.418 121.300 -0.014 0.000 2.538 164 W HA 0.609 5.269 4.660 0.000 0.000 0.322 164 W C -0.156 176.365 176.519 0.002 0.000 1.028 164 W CA -0.311 57.030 57.345 -0.006 0.000 1.228 164 W CB 0.740 30.192 29.460 -0.014 0.000 1.356 164 W HN 0.792 nan 8.180 nan 0.000 0.452 165 N N 2.273 121.082 118.700 0.183 0.000 2.714 165 N HA -0.227 4.513 4.740 0.000 0.000 0.253 165 N C -0.002 175.552 175.510 0.074 0.000 1.024 165 N CA 1.623 54.749 53.050 0.127 0.000 0.726 165 N CB -1.495 37.090 38.487 0.163 0.000 0.908 165 N HN 0.546 nan 8.380 nan 0.000 0.542 166 S N -2.536 113.182 115.700 0.030 0.000 3.682 166 S HA -0.134 4.336 4.470 0.000 0.000 0.354 166 S C 1.429 176.046 174.600 0.028 0.000 1.034 166 S CA 1.712 59.921 58.200 0.015 0.000 1.084 166 S CB -1.660 61.549 63.200 0.015 0.000 0.903 166 S HN 1.629 nan 8.310 nan 0.000 0.470 167 G N 0.019 108.846 108.800 0.045 0.000 2.245 167 G HA2 -0.409 3.551 3.960 0.000 0.000 0.264 167 G HA3 -0.409 3.551 3.960 0.000 0.000 0.264 167 G C 1.178 176.114 174.900 0.059 0.000 0.985 167 G CA 1.359 46.489 45.100 0.050 0.000 0.625 167 G HN 1.562 nan 8.290 nan 0.000 0.536 168 S N -0.512 115.228 115.700 0.066 0.000 2.372 168 S HA 0.012 4.482 4.470 0.000 0.000 0.227 168 S C 1.235 175.872 174.600 0.061 0.000 1.044 168 S CA 1.687 59.922 58.200 0.059 0.000 1.050 168 S CB -0.203 63.038 63.200 0.068 0.000 0.901 168 S HN 0.707 nan 8.310 nan 0.000 0.447 169 L N 2.032 123.313 121.223 0.097 0.000 2.319 169 L HA 0.366 4.706 4.340 0.000 0.000 0.280 169 L C 0.987 177.895 176.870 0.064 0.000 1.099 169 L CA 0.567 55.450 54.840 0.072 0.000 0.828 169 L CB 1.608 43.722 42.059 0.092 0.000 1.150 169 L HN 0.424 nan 8.230 nan 0.000 0.442 170 S N -1.795 113.912 115.700 0.012 0.000 2.560 170 S HA 0.040 4.510 4.470 0.000 0.000 0.281 170 S C 1.384 175.961 174.600 -0.038 0.000 1.075 170 S CA 0.144 58.344 58.200 0.000 0.000 1.295 170 S CB 0.062 63.267 63.200 0.008 0.000 1.156 170 S HN 0.387 nan 8.310 nan 0.000 0.627 171 S N 2.230 117.901 115.700 -0.048 0.000 2.349 171 S HA 0.179 4.649 4.470 0.000 0.000 0.216 171 S C 1.391 175.925 174.600 -0.109 0.000 1.033 171 S CA 1.329 59.490 58.200 -0.064 0.000 1.021 171 S CB -0.785 62.383 63.200 -0.053 0.000 0.968 171 S HN 0.823 nan 8.310 nan 0.000 0.426 172 G N 1.885 110.594 108.800 -0.151 0.000 4.662 172 G HA2 0.539 4.499 3.960 0.000 0.000 0.328 172 G HA3 0.539 4.499 3.960 0.000 0.000 0.328 172 G C -0.781 173.924 174.900 -0.326 0.000 1.451 172 G CA -0.290 44.673 45.100 -0.227 0.000 1.154 172 G HN 0.243 nan 8.290 nan 0.000 0.547 173 V N 1.024 120.737 119.914 -0.334 0.000 2.769 173 V HA 0.601 4.721 4.120 0.000 0.000 0.312 173 V C -0.863 175.016 176.094 -0.358 0.000 1.061 173 V CA -1.115 60.991 62.300 -0.323 0.000 0.931 173 V CB 2.124 33.857 31.823 -0.150 0.000 1.010 173 V HN 0.491 nan 8.190 nan 0.000 0.433 174 H N 1.130 120.090 119.070 -0.183 0.000 2.667 174 H HA 0.686 5.242 4.556 0.000 0.000 0.353 174 H C -0.737 174.223 175.328 -0.614 0.000 1.072 174 H CA -0.477 55.347 56.048 -0.374 0.000 1.214 174 H CB 2.297 31.892 29.762 -0.279 0.000 1.600 174 H HN 0.717 nan 8.280 nan 0.000 0.527 175 T N 4.220 118.401 114.554 -0.622 0.000 2.848 175 T HA 0.528 4.878 4.350 0.000 0.000 0.285 175 T C -0.641 173.623 174.700 -0.725 0.000 0.995 175 T CA -0.636 61.143 62.100 -0.535 0.000 0.970 175 T CB 0.664 69.439 68.868 -0.155 0.000 0.976 175 T HN 0.200 nan 8.240 nan 0.000 0.441 176 F N 2.708 122.703 119.950 0.074 0.000 2.507 176 F HA 0.504 5.031 4.527 0.000 0.000 0.325 176 F C -2.147 173.673 175.800 0.032 0.000 1.116 176 F CA -3.028 54.995 58.000 0.039 0.000 0.930 176 F CB 0.803 39.821 39.000 0.029 0.000 1.146 176 F HN 0.260 nan 8.300 nan 0.000 0.447 177 P HA 0.107 nan 4.420 nan 0.000 0.264 177 P C -0.418 176.929 177.300 0.078 0.000 1.193 177 P CA 0.052 63.200 63.100 0.080 0.000 0.763 177 P CB 0.693 32.417 31.700 0.040 0.000 0.810 178 A N 3.791 126.630 122.820 0.032 0.000 2.366 178 A HA 0.425 4.745 4.320 0.000 0.000 0.249 178 A C 0.038 177.612 177.584 -0.015 0.000 1.084 178 A CA -0.290 51.759 52.037 0.021 0.000 0.794 178 A CB 0.313 19.331 19.000 0.030 0.000 1.034 178 A HN 0.410 nan 8.150 nan 0.000 0.491 179 V N 1.289 121.238 119.914 0.058 0.000 2.769 179 V HA 0.229 4.349 4.120 0.000 0.000 0.312 179 V C 0.269 176.467 176.094 0.172 0.000 1.061 179 V CA -0.593 61.767 62.300 0.100 0.000 0.931 179 V CB 1.797 33.657 31.823 0.061 0.000 1.010 179 V HN 0.746 nan 8.190 nan 0.000 0.433 180 L N 3.072 124.416 121.223 0.201 0.000 4.283 180 L HA 0.012 4.352 4.340 0.000 0.000 0.255 180 L C 0.869 177.770 176.870 0.052 0.000 1.549 180 L CA 0.638 55.562 54.840 0.139 0.000 1.038 180 L CB -0.863 41.270 42.059 0.123 0.000 1.429 180 L HN 0.678 nan 8.230 nan 0.000 0.438 181 Q N 1.064 120.884 119.800 0.034 0.000 2.323 181 Q HA 0.143 4.483 4.340 0.000 0.000 0.257 181 Q C 0.519 176.513 176.000 -0.011 0.000 1.022 181 Q CA -0.070 55.741 55.803 0.012 0.000 0.919 181 Q CB 0.560 29.307 28.738 0.015 0.000 1.220 181 Q HN 0.522 nan 8.270 nan 0.000 0.427 182 S N 4.205 119.901 115.700 -0.006 0.000 3.698 182 S HA -0.170 4.300 4.470 0.000 0.000 0.338 182 S C -0.563 174.020 174.600 -0.028 0.000 1.089 182 S CA 0.798 58.989 58.200 -0.014 0.000 0.991 182 S CB -1.414 61.777 63.200 -0.014 0.000 0.909 182 S HN 1.078 nan 8.310 nan 0.000 0.485 183 D N -1.001 119.383 120.400 -0.026 0.000 2.772 183 D HA -0.197 4.443 4.640 0.000 0.000 0.233 183 D C -0.232 176.033 176.300 -0.059 0.000 1.143 183 D CA 1.439 55.419 54.000 -0.033 0.000 0.700 183 D CB -1.053 39.731 40.800 -0.026 0.000 1.076 183 D HN 0.572 nan 8.370 nan 0.000 0.430 184 L N -0.839 120.314 121.223 -0.117 0.000 2.479 184 L HA 0.441 4.781 4.340 0.000 0.000 0.255 184 L C -0.692 176.021 176.870 -0.262 0.000 1.026 184 L CA -0.976 53.749 54.840 -0.191 0.000 0.842 184 L CB 1.389 43.391 42.059 -0.094 0.000 1.444 184 L HN -0.211 nan 8.230 nan 0.000 0.409 185 Y N -0.066 119.997 120.300 -0.395 0.000 2.330 185 Y HA 0.603 5.153 4.550 -0.000 0.000 0.336 185 Y C 0.086 175.623 175.900 -0.606 0.000 1.036 185 Y CA -1.060 56.673 58.100 -0.612 0.000 1.125 185 Y CB 1.849 39.671 38.460 -1.065 0.000 1.194 185 Y HN 0.318 nan 8.280 nan 0.000 0.469 186 T N 5.578 120.086 114.554 -0.076 0.000 2.809 186 T HA 0.593 4.943 4.350 0.000 0.000 0.284 186 T C -0.972 173.786 174.700 0.097 0.000 0.992 186 T CA -0.550 61.559 62.100 0.016 0.000 0.957 186 T CB 0.612 69.505 68.868 0.042 0.000 0.942 186 T HN 0.532 nan 8.240 nan 0.000 0.439 187 L N 3.097 124.432 121.223 0.185 0.000 2.333 187 L HA 0.904 5.244 4.340 0.000 0.000 0.263 187 L C -0.770 176.229 176.870 0.214 0.000 1.014 187 L CA -0.443 54.529 54.840 0.220 0.000 0.820 187 L CB 1.981 44.218 42.059 0.297 0.000 1.352 187 L HN 0.785 nan 8.230 nan 0.000 0.421 188 S N 1.173 117.026 115.700 0.255 0.000 2.550 188 S HA 0.783 5.253 4.470 0.000 0.000 0.270 188 S C -1.097 173.776 174.600 0.457 0.000 1.145 188 S CA -0.657 57.711 58.200 0.279 0.000 0.852 188 S CB 1.772 65.093 63.200 0.201 0.000 1.119 188 S HN 0.718 nan 8.310 nan 0.000 0.465 189 S N 0.688 116.649 115.700 0.435 0.000 2.533 189 S HA 0.812 5.282 4.470 0.000 0.000 0.271 189 S C -1.037 173.854 174.600 0.485 0.000 1.143 189 S CA -0.265 58.217 58.200 0.469 0.000 0.891 189 S CB 1.340 64.717 63.200 0.295 0.000 1.105 189 S HN 1.588 nan 8.310 nan 0.000 0.468 190 S N 1.852 117.769 115.700 0.363 0.000 2.638 190 S HA 0.933 5.403 4.470 0.000 0.000 0.302 190 S C -0.411 174.058 174.600 -0.219 0.000 1.096 190 S CA -0.576 57.692 58.200 0.113 0.000 0.953 190 S CB 1.251 64.537 63.200 0.144 0.000 1.107 190 S HN 1.572 nan 8.310 nan 0.000 0.503 191 V N -2.058 117.532 119.914 -0.540 0.000 3.040 191 V HA 0.917 5.037 4.120 0.000 0.000 0.312 191 V C -0.831 174.996 176.094 -0.446 0.000 1.115 191 V CA -0.645 61.259 62.300 -0.660 0.000 0.998 191 V CB 1.535 32.635 31.823 -1.204 0.000 1.042 191 V HN 0.971 nan 8.190 nan 0.000 0.433 192 T N 2.467 116.818 114.554 -0.338 0.000 2.949 192 T HA 0.677 5.027 4.350 0.000 0.000 0.300 192 T C -0.531 174.067 174.700 -0.171 0.000 0.988 192 T CA -0.355 61.611 62.100 -0.223 0.000 0.993 192 T CB 1.290 70.066 68.868 -0.153 0.000 0.984 192 T HN 1.490 nan 8.240 nan 0.000 0.442 193 V N 1.598 121.437 119.914 -0.125 0.000 2.864 193 V HA 0.834 4.954 4.120 0.000 0.000 0.314 193 V C -3.075 173.021 176.094 0.003 0.000 1.073 193 V CA -3.402 58.866 62.300 -0.053 0.000 0.956 193 V CB 1.692 33.503 31.823 -0.020 0.000 1.023 193 V HN 0.462 nan 8.190 nan 0.000 0.435 194 P HA 0.127 nan 4.420 nan 0.000 0.265 194 P C 1.143 178.479 177.300 0.060 0.000 1.193 194 P CA 0.780 63.896 63.100 0.026 0.000 0.765 194 P CB 0.794 32.504 31.700 0.017 0.000 0.823 195 S N 2.756 118.492 115.700 0.061 0.000 2.414 195 S HA -0.307 4.163 4.470 0.000 0.000 0.238 195 S C 1.898 176.536 174.600 0.064 0.000 1.055 195 S CA 2.351 60.599 58.200 0.080 0.000 1.174 195 S CB -2.030 61.202 63.200 0.054 0.000 1.087 195 S HN 0.579 nan 8.310 nan 0.000 0.428 196 S N 2.799 118.518 115.700 0.032 0.000 2.407 196 S HA -0.325 4.145 4.470 0.000 0.000 0.244 196 S C 2.318 176.928 174.600 0.017 0.000 1.077 196 S CA 2.617 60.824 58.200 0.012 0.000 1.159 196 S CB -2.405 60.800 63.200 0.009 0.000 1.045 196 S HN 1.026 nan 8.310 nan 0.000 0.438 197 T N -1.090 113.490 114.554 0.043 0.000 2.597 197 T HA -0.275 4.075 4.350 0.000 0.000 0.267 197 T C 1.351 176.111 174.700 0.101 0.000 1.053 197 T CA 1.800 63.937 62.100 0.063 0.000 1.165 197 T CB -1.178 67.732 68.868 0.070 0.000 0.863 197 T HN 0.650 nan 8.240 nan 0.000 0.427 198 W N 3.098 124.396 121.300 -0.003 0.000 2.380 198 W HA 0.170 4.830 4.660 0.000 0.000 0.317 198 W C -1.300 175.228 176.519 0.015 0.000 1.196 198 W CA 0.733 58.082 57.345 0.007 0.000 1.307 198 W CB -1.165 28.295 29.460 -0.001 0.000 1.157 198 W HN 0.279 nan 8.180 nan 0.000 0.483 199 P HA -0.216 nan 4.420 nan 0.000 0.218 199 P C 1.639 178.663 177.300 -0.460 0.000 1.146 199 P CA 2.912 65.576 63.100 -0.727 0.000 0.813 199 P CB -0.242 31.257 31.700 -0.336 0.000 0.778 200 S N -0.931 114.614 115.700 -0.257 0.000 2.349 200 S HA 0.043 4.513 4.470 0.000 0.000 0.167 200 S C 0.586 175.117 174.600 -0.116 0.000 1.027 200 S CA -0.221 57.889 58.200 -0.149 0.000 1.284 200 S CB -1.092 62.064 63.200 -0.074 0.000 0.774 200 S HN 0.041 nan 8.310 nan 0.000 0.448 201 E N 2.829 123.004 120.200 -0.042 0.000 2.373 201 E HA 0.319 4.669 4.350 0.000 0.000 0.267 201 E C -0.158 176.474 176.600 0.054 0.000 1.032 201 E CA -0.094 56.311 56.400 0.008 0.000 0.889 201 E CB 0.306 30.027 29.700 0.035 0.000 0.984 201 E HN 0.610 nan 8.360 nan 0.000 0.425 202 T N -0.494 114.106 114.554 0.077 0.000 2.932 202 T HA 0.255 4.605 4.350 0.000 0.000 0.312 202 T C 0.196 175.041 174.700 0.242 0.000 1.071 202 T CA -0.844 61.352 62.100 0.159 0.000 1.128 202 T CB 0.493 69.432 68.868 0.118 0.000 0.984 202 T HN 0.181 nan 8.240 nan 0.000 0.549 203 V N 2.124 122.255 119.914 0.361 0.000 2.769 203 V HA 0.742 4.862 4.120 0.000 0.000 0.312 203 V C 0.023 176.326 176.094 0.348 0.000 1.061 203 V CA -0.902 61.615 62.300 0.362 0.000 0.931 203 V CB 2.290 34.332 31.823 0.366 0.000 1.010 203 V HN 1.185 nan 8.190 nan 0.000 0.433 204 T N 1.738 116.505 114.554 0.354 0.000 2.993 204 T HA 0.359 4.709 4.350 0.000 0.000 0.312 204 T C -0.632 173.942 174.700 -0.211 0.000 1.115 204 T CA -0.453 61.724 62.100 0.129 0.000 1.027 204 T CB 1.433 70.330 68.868 0.049 0.000 1.116 204 T HN 1.076 nan 8.240 nan 0.000 0.464 205 c N 4.500 122.689 118.600 -0.685 0.000 2.330 205 c HA 0.780 5.350 4.570 0.000 0.000 0.344 205 c C -0.184 173.555 174.090 -0.585 0.000 1.273 205 c CA -0.793 54.731 56.329 -1.341 0.000 1.879 205 c CB -0.692 41.005 42.510 -1.354 0.000 2.376 205 c HN 0.927 nan 8.230 nan 0.000 0.534 206 N N 4.442 122.842 118.700 -0.499 0.000 2.540 206 N HA 0.468 5.208 4.740 0.000 0.000 0.275 206 N C -1.240 174.135 175.510 -0.225 0.000 1.053 206 N CA -0.436 52.453 53.050 -0.267 0.000 0.876 206 N CB 1.634 40.010 38.487 -0.186 0.000 1.284 206 N HN 0.541 nan 8.380 nan 0.000 0.518 207 V N 0.682 120.490 119.914 -0.178 0.000 2.713 207 V HA 0.841 4.961 4.120 0.000 0.000 0.307 207 V C 0.248 176.284 176.094 -0.097 0.000 1.052 207 V CA -0.744 61.473 62.300 -0.138 0.000 0.967 207 V CB 1.440 33.189 31.823 -0.123 0.000 1.019 207 V HN 0.893 nan 8.190 nan 0.000 0.459 208 A N 1.802 124.571 122.820 -0.086 0.000 2.398 208 A HA 0.695 5.015 4.320 0.000 0.000 0.301 208 A C -0.945 176.611 177.584 -0.046 0.000 1.041 208 A CA -0.444 51.556 52.037 -0.061 0.000 0.711 208 A CB 1.161 20.118 19.000 -0.072 0.000 1.240 208 A HN 0.961 nan 8.150 nan 0.000 0.420 209 H N 5.458 124.452 119.070 -0.126 0.000 3.036 209 H HA 0.255 4.811 4.556 0.000 0.000 0.295 209 H C -2.183 173.097 175.328 -0.079 0.000 1.124 209 H CA -1.623 54.341 56.048 -0.140 0.000 1.507 209 H CB 2.100 31.776 29.762 -0.143 0.000 1.591 209 H HN 0.487 nan 8.280 nan 0.000 0.510 210 P HA -0.267 nan 4.420 nan 0.000 0.212 210 P C 1.374 178.524 177.300 -0.250 0.000 1.174 210 P CA 2.242 65.181 63.100 -0.268 0.000 0.934 210 P CB 0.077 31.628 31.700 -0.249 0.000 0.791 211 A N 0.527 123.105 122.820 -0.403 0.000 1.903 211 A HA -0.212 4.108 4.320 0.000 0.000 0.219 211 A C 2.378 180.014 177.584 0.085 0.000 1.191 211 A CA 3.203 55.164 52.037 -0.125 0.000 0.638 211 A CB -1.713 17.266 19.000 -0.035 0.000 0.823 211 A HN 0.490 nan 8.150 nan 0.000 0.451 212 S N -1.213 114.686 115.700 0.331 0.000 2.631 212 S HA 0.178 4.648 4.470 0.000 0.000 0.217 212 S C 0.656 175.360 174.600 0.173 0.000 0.958 212 S CA 0.735 59.130 58.200 0.323 0.000 0.920 212 S CB -0.623 62.771 63.200 0.323 0.000 0.776 212 S HN 0.642 nan 8.310 nan 0.000 0.517 213 S N 2.178 117.935 115.700 0.096 0.000 3.311 213 S HA -0.139 4.331 4.470 0.000 0.000 0.373 213 S C 0.393 175.017 174.600 0.039 0.000 0.945 213 S CA 1.070 59.291 58.200 0.034 0.000 1.238 213 S CB -2.185 61.023 63.200 0.015 0.000 0.893 213 S HN 1.017 nan 8.310 nan 0.000 0.478 214 T N -1.248 113.344 114.554 0.063 0.000 2.807 214 T HA 0.735 5.085 4.350 0.000 0.000 0.279 214 T C -0.648 174.060 174.700 0.013 0.000 0.993 214 T CA -1.035 61.085 62.100 0.033 0.000 0.970 214 T CB 2.178 71.065 68.868 0.032 0.000 0.950 214 T HN 0.162 nan 8.240 nan 0.000 0.441 215 K N 1.419 121.815 120.400 -0.008 0.000 2.221 215 K HA 0.858 5.178 4.320 0.000 0.000 0.243 215 K C -1.396 175.184 176.600 -0.034 0.000 0.968 215 K CA -1.245 55.027 56.287 -0.025 0.000 0.846 215 K CB 1.914 34.398 32.500 -0.025 0.000 1.141 215 K HN 0.693 nan 8.250 nan 0.000 0.434 216 V N 1.655 121.539 119.914 -0.050 0.000 3.167 216 V HA 0.475 4.595 4.120 0.000 0.000 0.293 216 V C -2.219 173.832 176.094 -0.072 0.000 1.379 216 V CA -0.597 61.669 62.300 -0.057 0.000 1.019 216 V CB 2.452 34.235 31.823 -0.068 0.000 1.115 216 V HN 0.938 nan 8.190 nan 0.000 0.442 217 D N 4.664 125.027 120.400 -0.061 0.000 2.473 217 D HA 0.386 5.026 4.640 0.000 0.000 0.253 217 D C -1.219 175.048 176.300 -0.055 0.000 1.233 217 D CA -0.604 53.355 54.000 -0.068 0.000 0.908 217 D CB 1.873 42.646 40.800 -0.045 0.000 1.170 217 D HN 0.326 nan 8.370 nan 0.000 0.558 218 K N 2.366 122.715 120.400 -0.084 0.000 2.263 218 K HA 0.276 4.596 4.320 0.000 0.000 0.272 218 K C 0.393 176.982 176.600 -0.019 0.000 1.033 218 K CA -0.812 55.447 56.287 -0.045 0.000 0.884 218 K CB 1.740 34.208 32.500 -0.054 0.000 1.107 218 K HN 0.286 nan 8.250 nan 0.000 0.460 219 K N 1.974 122.402 120.400 0.047 0.000 2.362 219 K HA 0.443 4.763 4.320 0.000 0.000 0.245 219 K C 0.913 177.622 176.600 0.181 0.000 1.040 219 K CA -0.789 55.566 56.287 0.113 0.000 0.961 219 K CB 0.338 32.905 32.500 0.112 0.000 1.252 219 K HN 0.555 nan 8.250 nan 0.000 0.503 220 I N 0.000 120.740 120.570 0.283 0.000 2.984 220 I HA 0.000 4.170 4.170 0.000 0.000 0.288 220 I CA 0.000 61.561 61.300 0.435 0.000 1.566 220 I CB 0.000 38.243 38.000 0.405 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494