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 3ca0_1_A DATA FIRST_RESID 1 DATA SEQUENCE TSFTRNIVGR DGLcVDVRNG YDTDGTPLQL WPcGTQRNQR WTFDSDDTIR DATA SEQUENCE SMGKcMTANG LNNGSNIVIF NcSTAAENAI KWEVPIDGSI INPSSGLVMT DATA SEQUENCE APRAASRTIL LLEDNIYAAS QGWTVTNNVK PIVASIVGYK EMcLQSNGEN DATA SEQUENCE NGVWMEDcEA TSLQQQWALY GDRTIRVNST RGLcVTTNGY NSKDLIIILK DATA SEQUENCE cQGLPSQRWF FNSDGAIVNP KSRLVMDVRA SNVSLREIII FPATGNPNQQ DATA SEQUENCE WVTQVLP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.792 174.700 0.153 0.000 1.109 1 T CA 0.000 62.170 62.100 0.117 0.000 1.349 1 T CB 0.000 68.947 68.868 0.131 0.000 0.612 2 S N 2.966 118.769 115.700 0.172 0.000 2.607 2 S HA 0.990 5.459 4.470 -0.001 0.000 0.273 2 S C -1.318 173.450 174.600 0.279 0.000 1.148 2 S CA -0.861 57.433 58.200 0.157 0.000 0.833 2 S CB 1.840 65.075 63.200 0.059 0.000 1.130 2 S HN 1.464 nan 8.310 nan 0.000 0.470 3 F N -1.811 118.225 119.950 0.143 0.000 2.678 3 F HA 0.821 5.347 4.527 -0.001 0.000 0.308 3 F C -1.081 174.844 175.800 0.209 0.000 1.118 3 F CA -0.788 57.289 58.000 0.128 0.000 0.959 3 F CB 1.258 40.305 39.000 0.079 0.000 1.305 3 F HN 0.566 nan 8.300 nan 0.000 0.443 4 T N 3.155 117.883 114.554 0.291 0.000 2.841 4 T HA 0.787 5.136 4.350 -0.001 0.000 0.283 4 T C -0.706 174.172 174.700 0.296 0.000 1.000 4 T CA -0.864 61.377 62.100 0.235 0.000 0.977 4 T CB 1.587 70.532 68.868 0.129 0.000 0.979 4 T HN 0.590 nan 8.240 nan 0.000 0.446 5 R N 1.818 122.522 120.500 0.340 0.000 2.764 5 R HA 0.458 4.797 4.340 -0.001 0.000 0.270 5 R C -0.915 175.586 176.300 0.334 0.000 1.014 5 R CA -0.980 55.303 56.100 0.305 0.000 0.904 5 R CB 1.154 31.630 30.300 0.293 0.000 1.236 5 R HN 0.531 nan 8.270 nan 0.000 0.466 6 N N 0.131 118.990 118.700 0.265 0.000 2.445 6 N HA 0.457 5.196 4.740 -0.001 0.000 0.264 6 N C -0.445 175.251 175.510 0.310 0.000 1.227 6 N CA -0.155 53.077 53.050 0.304 0.000 0.963 6 N CB 0.701 39.314 38.487 0.209 0.000 1.188 6 N HN 0.317 nan 8.380 nan 0.000 0.491 7 I N 0.933 121.683 120.570 0.300 0.000 2.411 7 I HA 0.282 4.451 4.170 -0.001 0.000 0.284 7 I C -0.947 175.334 176.117 0.273 0.000 1.012 7 I CA -0.823 60.597 61.300 0.200 0.000 1.119 7 I CB 1.267 39.232 38.000 -0.058 0.000 1.261 7 I HN 0.035 nan 8.210 nan 0.000 0.448 8 V N 5.586 125.674 119.914 0.291 0.000 2.427 8 V HA 0.778 4.897 4.120 -0.001 0.000 0.286 8 V C 0.627 176.918 176.094 0.328 0.000 1.034 8 V CA -0.074 62.385 62.300 0.265 0.000 0.893 8 V CB 1.166 33.077 31.823 0.147 0.000 0.982 8 V HN 0.959 nan 8.190 nan 0.000 0.452 9 G N 3.685 112.620 108.800 0.226 0.000 3.310 9 G HA2 0.376 4.335 3.960 -0.001 0.000 0.174 9 G HA3 0.376 4.335 3.960 -0.001 0.000 0.174 9 G C -0.288 174.507 174.900 -0.174 0.000 1.097 9 G CA -0.939 44.041 45.100 -0.201 0.000 0.795 9 G HN 0.604 nan 8.290 nan 0.000 0.670 10 R N 0.500 120.796 120.500 -0.340 0.000 2.537 10 R HA 0.155 4.494 4.340 -0.001 0.000 0.281 10 R C -0.285 176.007 176.300 -0.013 0.000 0.988 10 R CA 1.057 57.051 56.100 -0.177 0.000 1.077 10 R CB -0.108 30.083 30.300 -0.181 0.000 0.932 10 R HN 0.467 nan 8.270 nan 0.000 0.409 11 D N 2.745 123.166 120.400 0.035 0.000 2.983 11 D HA -0.191 4.449 4.640 -0.001 0.000 0.225 11 D C 0.731 177.222 176.300 0.318 0.000 1.174 11 D CA 1.927 55.994 54.000 0.112 0.000 0.831 11 D CB -1.213 39.607 40.800 0.034 0.000 1.104 11 D HN 0.973 nan 8.370 nan 0.000 0.421 12 G N -1.503 107.495 108.800 0.330 0.000 2.148 12 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.254 12 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.254 12 G C 0.397 175.340 174.900 0.073 0.000 0.981 12 G CA 0.535 45.716 45.100 0.134 0.000 0.670 12 G HN 0.527 nan 8.290 nan 0.000 0.528 13 L N -0.530 120.748 121.223 0.091 0.000 2.439 13 L HA 0.559 4.898 4.340 -0.001 0.000 0.261 13 L C 1.022 177.990 176.870 0.164 0.000 1.153 13 L CA -0.900 53.992 54.840 0.087 0.000 0.808 13 L CB 1.084 43.190 42.059 0.078 0.000 1.126 13 L HN 0.224 nan 8.230 nan 0.000 0.460 14 c N 0.665 119.380 118.600 0.193 0.000 2.399 14 c HA 0.445 5.014 4.570 -0.001 0.000 0.348 14 c C 0.226 174.495 174.090 0.298 0.000 1.183 14 c CA -0.769 55.714 56.329 0.256 0.000 2.023 14 c CB 1.744 44.393 42.510 0.232 0.000 2.361 14 c HN 0.424 nan 8.230 nan 0.000 0.521 15 V N 3.208 123.288 119.914 0.275 0.000 2.479 15 V HA 0.216 4.336 4.120 -0.001 0.000 0.281 15 V C 0.135 176.477 176.094 0.414 0.000 1.031 15 V CA 0.775 63.196 62.300 0.202 0.000 1.038 15 V CB 0.421 32.132 31.823 -0.185 0.000 0.981 15 V HN 0.834 nan 8.190 nan 0.000 0.478 16 D N 3.983 124.586 120.400 0.339 0.000 2.896 16 D HA 0.310 4.950 4.640 -0.001 0.000 0.241 16 D C -0.985 175.438 176.300 0.204 0.000 1.188 16 D CA -0.426 53.740 54.000 0.277 0.000 0.879 16 D CB 2.631 43.592 40.800 0.268 0.000 1.553 16 D HN 0.284 nan 8.370 nan 0.000 0.515 17 V N 4.669 124.657 119.914 0.125 0.000 2.405 17 V HA 0.221 4.340 4.120 -0.001 0.000 0.264 17 V C 1.140 177.202 176.094 -0.053 0.000 1.048 17 V CA -0.542 61.791 62.300 0.053 0.000 0.966 17 V CB 0.587 32.402 31.823 -0.013 0.000 1.015 17 V HN 0.486 nan 8.190 nan 0.000 0.477 18 R N 4.899 125.377 120.500 -0.037 0.000 2.526 18 R HA -0.142 4.198 4.340 -0.001 0.000 0.319 18 R C 1.054 177.165 176.300 -0.314 0.000 0.888 18 R CA 0.732 56.754 56.100 -0.131 0.000 1.127 18 R CB -0.434 29.854 30.300 -0.020 0.000 0.888 18 R HN 0.863 nan 8.270 nan 0.000 0.410 19 N N 2.742 121.157 118.700 -0.476 0.000 2.681 19 N HA -0.221 4.518 4.740 -0.001 0.000 0.250 19 N C 0.527 175.602 175.510 -0.724 0.000 1.133 19 N CA 1.854 54.490 53.050 -0.690 0.000 0.732 19 N CB -1.021 36.893 38.487 -0.955 0.000 1.107 19 N HN 0.995 nan 8.380 nan 0.000 0.559 20 G N -2.707 105.832 108.800 -0.434 0.000 2.155 20 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.257 20 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.257 20 G C -0.123 174.666 174.900 -0.185 0.000 0.983 20 G CA 0.510 45.440 45.100 -0.283 0.000 0.676 20 G HN 0.460 nan 8.290 nan 0.000 0.528 21 Y N 0.994 121.241 120.300 -0.088 0.000 2.346 21 Y HA 0.433 4.983 4.550 -0.001 0.000 0.330 21 Y C 1.223 177.078 175.900 -0.076 0.000 1.178 21 Y CA -0.898 57.157 58.100 -0.076 0.000 1.331 21 Y CB 1.059 39.477 38.460 -0.068 0.000 1.253 21 Y HN 0.284 nan 8.280 nan 0.000 0.529 22 D N -1.650 118.805 120.400 0.093 0.000 2.535 22 D HA 0.052 4.691 4.640 -0.001 0.000 0.229 22 D C -0.195 176.082 176.300 -0.037 0.000 1.238 22 D CA -0.257 53.746 54.000 0.006 0.000 0.824 22 D CB -0.620 40.163 40.800 -0.030 0.000 1.045 22 D HN 0.281 nan 8.370 nan 0.000 0.500 23 T N 1.763 116.293 114.554 -0.040 0.000 2.908 23 T HA 0.007 4.357 4.350 -0.001 0.000 0.301 23 T C 0.015 174.624 174.700 -0.151 0.000 1.019 23 T CA 0.008 62.045 62.100 -0.106 0.000 1.152 23 T CB 0.461 69.264 68.868 -0.109 0.000 0.966 23 T HN 0.046 nan 8.240 nan 0.000 0.540 24 D N 2.167 122.387 120.400 -0.300 0.000 2.533 24 D HA 0.269 4.908 4.640 -0.001 0.000 0.236 24 D C 1.428 177.552 176.300 -0.294 0.000 1.137 24 D CA 1.621 55.274 54.000 -0.578 0.000 0.867 24 D CB 0.326 40.440 40.800 -1.144 0.000 1.170 24 D HN 0.888 nan 8.370 nan 0.000 0.474 25 G N 2.001 110.778 108.800 -0.039 0.000 2.194 25 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.236 25 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.236 25 G C 0.561 175.514 174.900 0.090 0.000 0.987 25 G CA 0.183 45.365 45.100 0.137 0.000 0.635 25 G HN 0.586 nan 8.290 nan 0.000 0.520 26 T N 3.824 118.411 114.554 0.054 0.000 2.829 26 T HA 0.425 4.775 4.350 -0.001 0.000 0.293 26 T C -2.019 172.736 174.700 0.093 0.000 0.970 26 T CA -0.004 62.137 62.100 0.068 0.000 1.168 26 T CB 1.286 70.200 68.868 0.075 0.000 0.911 26 T HN 0.168 nan 8.240 nan 0.000 0.535 27 P HA 0.160 nan 4.420 nan 0.000 0.268 27 P C -0.113 177.240 177.300 0.089 0.000 1.205 27 P CA -0.335 62.816 63.100 0.085 0.000 0.771 27 P CB 0.472 32.217 31.700 0.074 0.000 0.858 28 L N 2.905 124.178 121.223 0.082 0.000 2.418 28 L HA 0.380 4.719 4.340 -0.001 0.000 0.265 28 L C 0.972 177.895 176.870 0.089 0.000 1.143 28 L CA -0.065 54.828 54.840 0.088 0.000 0.809 28 L CB 0.315 42.389 42.059 0.025 0.000 1.124 28 L HN 0.507 nan 8.230 nan 0.000 0.456 29 Q N 1.758 121.632 119.800 0.124 0.000 2.553 29 Q HA 0.627 4.966 4.340 -0.001 0.000 0.293 29 Q C -1.528 174.601 176.000 0.215 0.000 1.038 29 Q CA -1.026 54.870 55.803 0.155 0.000 0.777 29 Q CB 1.984 30.810 28.738 0.147 0.000 1.487 29 Q HN 0.454 nan 8.270 nan 0.000 0.426 30 L N 1.274 122.642 121.223 0.241 0.000 2.371 30 L HA 0.542 4.882 4.340 -0.001 0.000 0.272 30 L C -0.618 176.480 176.870 0.380 0.000 1.124 30 L CA -0.409 54.596 54.840 0.275 0.000 0.816 30 L CB 0.726 42.912 42.059 0.212 0.000 1.129 30 L HN 0.582 nan 8.230 nan 0.000 0.448 31 W N 4.206 125.568 121.300 0.104 0.000 3.479 31 W HA 0.288 4.948 4.660 -0.001 0.000 0.304 31 W C -2.796 173.770 176.519 0.077 0.000 1.243 31 W CA -1.693 55.697 57.345 0.076 0.000 1.202 31 W CB 2.261 31.757 29.460 0.061 0.000 1.346 31 W HN 0.194 nan 8.180 nan 0.000 0.539 32 P HA -0.073 nan 4.420 nan 0.000 0.264 32 P C -0.014 177.237 177.300 -0.083 0.000 1.179 32 P CA 0.607 63.497 63.100 -0.350 0.000 0.763 32 P CB 0.368 31.767 31.700 -0.503 0.000 0.806 33 c N 3.288 121.886 118.600 -0.004 0.000 2.662 33 c HA 0.540 5.109 4.570 -0.001 0.000 0.420 33 c C 1.374 175.506 174.090 0.070 0.000 1.314 33 c CA 0.830 57.201 56.329 0.069 0.000 1.963 33 c CB -0.645 41.898 42.510 0.055 0.000 2.686 33 c HN 0.779 nan 8.230 nan 0.000 0.609 34 G N 1.039 109.901 108.800 0.103 0.000 2.815 34 G HA2 0.600 4.559 3.960 -0.001 0.000 0.305 34 G HA3 0.600 4.559 3.960 -0.001 0.000 0.305 34 G C 0.188 175.131 174.900 0.071 0.000 1.277 34 G CA 0.430 45.580 45.100 0.083 0.000 0.795 34 G HN 0.611 nan 8.290 nan 0.000 0.528 35 T N -1.794 112.789 114.554 0.049 0.000 3.084 35 T HA 0.270 4.619 4.350 -0.001 0.000 0.270 35 T C 0.340 175.044 174.700 0.007 0.000 1.008 35 T CA -0.129 61.989 62.100 0.031 0.000 0.900 35 T CB 0.415 69.297 68.868 0.024 0.000 1.084 35 T HN 0.279 nan 8.240 nan 0.000 0.538 36 Q N 2.047 121.849 119.800 0.005 0.000 2.417 36 Q HA 0.229 4.568 4.340 -0.001 0.000 0.241 36 Q C 1.731 177.687 176.000 -0.074 0.000 1.008 36 Q CA -0.230 55.555 55.803 -0.031 0.000 0.901 36 Q CB 0.919 29.638 28.738 -0.031 0.000 1.259 36 Q HN 0.614 nan 8.270 nan 0.000 0.489 37 R N 1.246 121.684 120.500 -0.103 0.000 2.152 37 R HA -0.139 4.201 4.340 -0.001 0.000 0.232 37 R C 0.766 176.914 176.300 -0.253 0.000 1.117 37 R CA 1.708 57.714 56.100 -0.156 0.000 0.981 37 R CB -0.292 29.925 30.300 -0.138 0.000 0.870 37 R HN 0.572 nan 8.270 nan 0.000 0.451 38 N N 0.824 119.390 118.700 -0.223 0.000 2.521 38 N HA -0.117 4.622 4.740 -0.001 0.000 0.188 38 N C 0.513 175.868 175.510 -0.258 0.000 1.146 38 N CA 0.533 53.417 53.050 -0.277 0.000 0.893 38 N CB 0.233 38.605 38.487 -0.193 0.000 0.975 38 N HN 0.518 nan 8.380 nan 0.000 0.451 39 Q N -0.451 119.231 119.800 -0.197 0.000 2.149 39 Q HA 0.239 4.579 4.340 -0.001 0.000 0.221 39 Q C -0.466 175.442 176.000 -0.153 0.000 0.807 39 Q CA -0.367 55.404 55.803 -0.054 0.000 1.000 39 Q CB 0.962 29.767 28.738 0.111 0.000 1.157 39 Q HN 0.121 nan 8.270 nan 0.000 0.487 40 R N 0.219 120.493 120.500 -0.378 0.000 2.215 40 R HA 0.234 4.573 4.340 -0.001 0.000 0.336 40 R C -1.363 174.673 176.300 -0.439 0.000 0.996 40 R CA -0.081 55.878 56.100 -0.235 0.000 0.847 40 R CB 0.192 30.410 30.300 -0.136 0.000 1.127 40 R HN 0.058 nan 8.270 nan 0.000 0.465 41 W N 1.453 122.754 121.300 0.002 0.000 2.475 41 W HA 0.315 4.974 4.660 -0.002 0.000 0.317 41 W C 0.086 176.552 176.519 -0.088 0.000 1.046 41 W CA -0.552 56.728 57.345 -0.107 0.000 1.215 41 W CB 1.786 31.147 29.460 -0.165 0.000 1.335 41 W HN 0.223 nan 8.180 nan 0.000 0.471 42 T N 4.188 118.736 114.554 -0.010 0.000 2.749 42 T HA 0.427 4.777 4.350 -0.001 0.000 0.287 42 T C -0.841 173.705 174.700 -0.256 0.000 0.970 42 T CA -0.407 61.661 62.100 -0.052 0.000 0.980 42 T CB 0.207 69.046 68.868 -0.050 0.000 0.924 42 T HN 0.026 nan 8.240 nan 0.000 0.456 43 F N 2.682 122.386 119.950 -0.411 0.000 2.415 43 F HA 0.413 4.940 4.527 -0.001 0.000 0.348 43 F C 0.864 176.437 175.800 -0.378 0.000 1.119 43 F CA -0.719 56.990 58.000 -0.485 0.000 1.069 43 F CB 1.092 39.528 39.000 -0.939 0.000 1.124 43 F HN 0.466 nan 8.300 nan 0.000 0.472 44 D N 0.952 121.337 120.400 -0.026 0.000 2.423 44 D HA 0.206 4.846 4.640 -0.001 0.000 0.235 44 D C 0.459 176.807 176.300 0.080 0.000 1.011 44 D CA -0.387 53.630 54.000 0.029 0.000 0.963 44 D CB 2.352 43.161 40.800 0.014 0.000 1.349 44 D HN 0.400 nan 8.370 nan 0.000 0.508 45 S N 0.238 115.991 115.700 0.088 0.000 2.440 45 S HA -0.187 4.282 4.470 -0.001 0.000 0.238 45 S C 1.053 175.693 174.600 0.067 0.000 1.010 45 S CA 1.316 59.569 58.200 0.088 0.000 0.972 45 S CB -0.208 63.038 63.200 0.077 0.000 0.774 45 S HN 0.580 nan 8.310 nan 0.000 0.501 46 D N 0.577 121.009 120.400 0.053 0.000 2.349 46 D HA -0.031 4.608 4.640 -0.001 0.000 0.224 46 D C -0.070 176.256 176.300 0.043 0.000 1.029 46 D CA 0.258 54.282 54.000 0.039 0.000 0.879 46 D CB -0.505 40.312 40.800 0.029 0.000 0.906 46 D HN 0.112 nan 8.370 nan 0.000 0.528 47 D N -0.440 120.000 120.400 0.067 0.000 3.076 47 D HA -0.157 4.483 4.640 -0.001 0.000 0.218 47 D C -0.066 176.299 176.300 0.109 0.000 1.156 47 D CA 1.399 55.454 54.000 0.092 0.000 0.921 47 D CB -2.150 38.689 40.800 0.064 0.000 1.113 47 D HN 0.586 nan 8.370 nan 0.000 0.418 48 T N -1.512 113.084 114.554 0.071 0.000 2.874 48 T HA 0.671 5.021 4.350 -0.001 0.000 0.281 48 T C 0.656 175.323 174.700 -0.055 0.000 0.994 48 T CA -0.701 61.447 62.100 0.080 0.000 1.015 48 T CB 1.963 70.864 68.868 0.054 0.000 1.028 48 T HN 0.176 nan 8.240 nan 0.000 0.523 49 I N 1.658 122.164 120.570 -0.106 0.000 2.476 49 I HA 0.409 4.579 4.170 -0.001 0.000 0.281 49 I C 0.052 176.139 176.117 -0.050 0.000 1.040 49 I CA -0.822 60.239 61.300 -0.399 0.000 1.094 49 I CB 1.468 38.996 38.000 -0.786 0.000 1.219 49 I HN 0.520 nan 8.210 nan 0.000 0.450 50 R N 3.526 124.036 120.500 0.016 0.000 2.599 50 R HA 0.709 5.048 4.340 -0.001 0.000 0.295 50 R C -0.791 175.460 176.300 -0.081 0.000 0.963 50 R CA -0.745 55.393 56.100 0.063 0.000 0.883 50 R CB 2.645 32.934 30.300 -0.018 0.000 1.171 50 R HN 0.539 nan 8.270 nan 0.000 0.450 51 S N 2.288 117.809 115.700 -0.299 0.000 2.547 51 S HA 0.336 4.805 4.470 -0.001 0.000 0.281 51 S C 0.223 174.616 174.600 -0.346 0.000 1.118 51 S CA -0.520 57.300 58.200 -0.632 0.000 0.947 51 S CB 0.812 63.083 63.200 -1.550 0.000 1.053 51 S HN 0.809 nan 8.310 nan 0.000 0.482 52 M N 3.128 122.563 119.600 -0.274 0.000 2.682 52 M HA -0.221 4.258 4.480 -0.001 0.000 0.196 52 M C 0.990 177.222 176.300 -0.112 0.000 0.542 52 M CA 1.055 56.251 55.300 -0.173 0.000 0.593 52 M CB -2.133 30.366 32.600 -0.168 0.000 2.183 52 M HN 1.368 nan 8.290 nan 0.000 0.663 53 G N -0.204 108.536 108.800 -0.100 0.000 2.184 53 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.264 53 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.264 53 G C 0.084 174.966 174.900 -0.030 0.000 0.975 53 G CA 1.055 46.121 45.100 -0.056 0.000 0.642 53 G HN 0.502 nan 8.290 nan 0.000 0.536 54 K N -1.100 119.282 120.400 -0.030 0.000 2.306 54 K HA 0.664 4.983 4.320 -0.001 0.000 0.236 54 K C -0.323 176.321 176.600 0.073 0.000 1.013 54 K CA -0.660 55.642 56.287 0.024 0.000 0.857 54 K CB 1.858 34.367 32.500 0.015 0.000 1.214 54 K HN 0.108 nan 8.250 nan 0.000 0.449 55 c N 1.660 120.341 118.600 0.136 0.000 2.365 55 c HA 0.339 4.909 4.570 -0.001 0.000 0.351 55 c C 0.522 174.746 174.090 0.224 0.000 1.240 55 c CA -0.753 55.681 56.329 0.175 0.000 2.062 55 c CB 0.353 42.965 42.510 0.169 0.000 2.387 55 c HN 0.808 nan 8.230 nan 0.000 0.537 56 M N 3.447 123.158 119.600 0.185 0.000 2.303 56 M HA 0.142 4.622 4.480 -0.001 0.000 0.350 56 M C -0.467 175.979 176.300 0.244 0.000 1.518 56 M CA 1.507 56.811 55.300 0.006 0.000 1.070 56 M CB 0.028 32.278 32.600 -0.584 0.000 1.910 56 M HN 0.812 nan 8.290 nan 0.000 0.458 57 T N 4.722 119.425 114.554 0.248 0.000 2.921 57 T HA 0.595 4.944 4.350 -0.001 0.000 0.297 57 T C -0.721 174.125 174.700 0.242 0.000 1.013 57 T CA -0.684 61.580 62.100 0.272 0.000 0.990 57 T CB 1.640 70.609 68.868 0.168 0.000 1.023 57 T HN 0.757 nan 8.240 nan 0.000 0.447 58 A N 2.360 125.298 122.820 0.197 0.000 2.451 58 A HA 0.303 4.622 4.320 -0.001 0.000 0.266 58 A C 1.319 178.901 177.584 -0.003 0.000 1.119 58 A CA -0.342 51.752 52.037 0.094 0.000 0.786 58 A CB -0.261 18.708 19.000 -0.052 0.000 1.061 58 A HN 0.870 nan 8.150 nan 0.000 0.503 59 N N 1.970 120.682 118.700 0.019 0.000 2.459 59 N HA 0.131 4.870 4.740 -0.001 0.000 0.181 59 N C 0.626 176.112 175.510 -0.039 0.000 1.046 59 N CA 1.506 54.549 53.050 -0.012 0.000 0.904 59 N CB 0.156 38.665 38.487 0.036 0.000 0.964 59 N HN 0.858 nan 8.380 nan 0.000 0.444 60 G N -1.627 107.153 108.800 -0.034 0.000 2.600 60 G HA2 0.422 4.381 3.960 -0.001 0.000 0.293 60 G HA3 0.422 4.381 3.960 -0.001 0.000 0.293 60 G C -0.774 174.094 174.900 -0.053 0.000 1.408 60 G CA -0.619 44.453 45.100 -0.048 0.000 0.782 60 G HN 0.080 nan 8.290 nan 0.000 0.482 61 L N 0.640 121.827 121.223 -0.061 0.000 2.910 61 L HA 0.309 4.648 4.340 -0.001 0.000 0.252 61 L C 0.019 176.857 176.870 -0.053 0.000 1.195 61 L CA -0.327 54.469 54.840 -0.073 0.000 1.003 61 L CB -0.023 41.981 42.059 -0.093 0.000 1.328 61 L HN 0.238 nan 8.230 nan 0.000 0.540 62 N N 0.862 119.541 118.700 -0.036 0.000 2.492 62 N HA 0.091 4.830 4.740 -0.001 0.000 0.289 62 N C -0.223 175.277 175.510 -0.016 0.000 1.133 62 N CA -0.354 52.681 53.050 -0.025 0.000 0.961 62 N CB 0.921 39.397 38.487 -0.019 0.000 1.186 62 N HN -0.013 nan 8.380 nan 0.000 0.493 63 N N -0.040 118.651 118.700 -0.014 0.000 2.357 63 N HA 0.137 4.876 4.740 -0.001 0.000 0.257 63 N C 1.079 176.590 175.510 0.002 0.000 1.250 63 N CA 1.519 54.565 53.050 -0.007 0.000 0.862 63 N CB 0.149 38.629 38.487 -0.011 0.000 1.066 63 N HN 0.716 nan 8.380 nan 0.000 0.468 64 G N 1.291 110.098 108.800 0.012 0.000 2.175 64 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.244 64 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.244 64 G C 0.109 175.023 174.900 0.024 0.000 0.982 64 G CA 0.373 45.484 45.100 0.019 0.000 0.641 64 G HN 1.084 nan 8.290 nan 0.000 0.527 65 S N -0.228 115.485 115.700 0.022 0.000 2.603 65 S HA 0.547 5.016 4.470 -0.001 0.000 0.268 65 S C 0.274 174.899 174.600 0.042 0.000 1.317 65 S CA -0.010 58.206 58.200 0.026 0.000 1.012 65 S CB 1.213 64.421 63.200 0.014 0.000 0.926 65 S HN 0.438 nan 8.310 nan 0.000 0.539 66 N N 0.362 119.089 118.700 0.045 0.000 2.503 66 N HA 0.382 5.121 4.740 -0.001 0.000 0.267 66 N C -0.678 174.873 175.510 0.068 0.000 1.214 66 N CA -0.155 52.929 53.050 0.056 0.000 0.959 66 N CB 0.363 38.886 38.487 0.059 0.000 1.142 66 N HN 0.576 nan 8.380 nan 0.000 0.455 67 I N 1.672 122.280 120.570 0.063 0.000 2.359 67 I HA 0.387 4.556 4.170 -0.001 0.000 0.294 67 I C -0.114 176.040 176.117 0.062 0.000 0.987 67 I CA -0.837 60.500 61.300 0.061 0.000 1.225 67 I CB 0.953 38.942 38.000 -0.018 0.000 1.366 67 I HN 0.237 nan 8.210 nan 0.000 0.466 68 V N 4.107 124.083 119.914 0.103 0.000 3.160 68 V HA 0.599 4.718 4.120 -0.001 0.000 0.310 68 V C -0.723 175.481 176.094 0.182 0.000 1.181 68 V CA -0.961 61.425 62.300 0.143 0.000 1.047 68 V CB 2.163 34.101 31.823 0.191 0.000 1.068 68 V HN 0.538 nan 8.190 nan 0.000 0.441 69 I N 1.643 122.326 120.570 0.188 0.000 2.532 69 I HA 0.737 4.906 4.170 -0.001 0.000 0.292 69 I C -0.777 175.486 176.117 0.242 0.000 1.014 69 I CA -0.252 61.167 61.300 0.198 0.000 1.340 69 I CB 0.928 39.006 38.000 0.130 0.000 1.422 69 I HN 0.730 nan 8.210 nan 0.000 0.528 70 F N 5.889 125.877 119.950 0.063 0.000 2.672 70 F HA 0.252 4.777 4.527 -0.002 0.000 0.311 70 F C -0.196 175.626 175.800 0.036 0.000 1.113 70 F CA -1.017 57.010 58.000 0.045 0.000 0.996 70 F CB 0.948 39.977 39.000 0.047 0.000 1.286 70 F HN 0.462 nan 8.300 nan 0.000 0.441 71 N N 3.225 121.992 118.700 0.112 0.000 2.301 71 N HA -0.097 4.642 4.740 -0.001 0.000 0.267 71 N C 0.909 176.564 175.510 0.242 0.000 1.304 71 N CA 0.476 53.606 53.050 0.134 0.000 0.851 71 N CB 0.810 39.330 38.487 0.054 0.000 1.070 71 N HN 0.794 nan 8.380 nan 0.000 0.483 72 c N 2.053 120.736 118.600 0.139 0.000 2.425 72 c HA -0.138 4.432 4.570 -0.001 0.000 0.277 72 c C 2.726 176.869 174.090 0.088 0.000 1.280 72 c CA 1.305 57.699 56.329 0.110 0.000 1.744 72 c CB -1.341 41.211 42.510 0.070 0.000 1.989 72 c HN 0.900 nan 8.230 nan 0.000 0.491 73 S N 0.808 116.556 115.700 0.080 0.000 2.446 73 S HA -0.113 4.357 4.470 -0.001 0.000 0.225 73 S C 1.617 176.260 174.600 0.070 0.000 1.016 73 S CA 1.624 59.858 58.200 0.058 0.000 0.943 73 S CB -0.880 62.344 63.200 0.040 0.000 0.786 73 S HN 0.753 nan 8.310 nan 0.000 0.508 74 T N -0.254 114.374 114.554 0.123 0.000 3.051 74 T HA 0.516 4.865 4.350 -0.001 0.000 0.255 74 T C 0.858 175.625 174.700 0.111 0.000 1.085 74 T CA 0.268 62.452 62.100 0.140 0.000 1.109 74 T CB -0.467 68.519 68.868 0.198 0.000 0.921 74 T HN 0.555 nan 8.240 nan 0.000 0.488 75 A N 1.605 124.488 122.820 0.105 0.000 2.425 75 A HA 0.696 5.015 4.320 -0.001 0.000 0.242 75 A C 0.825 178.346 177.584 -0.105 0.000 1.077 75 A CA -0.227 51.725 52.037 -0.141 0.000 0.781 75 A CB -0.409 18.516 19.000 -0.124 0.000 1.020 75 A HN 0.823 nan 8.150 nan 0.000 0.494 76 A N 0.579 123.303 122.820 -0.159 0.000 2.462 76 A HA 0.358 4.677 4.320 -0.001 0.000 0.243 76 A C 1.012 178.535 177.584 -0.102 0.000 1.076 76 A CA 0.453 52.421 52.037 -0.115 0.000 0.773 76 A CB -0.047 18.876 19.000 -0.128 0.000 1.010 76 A HN 1.002 nan 8.150 nan 0.000 0.493 77 E N 1.845 121.997 120.200 -0.080 0.000 2.118 77 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 77 E C 1.313 177.841 176.600 -0.119 0.000 0.992 77 E CA 2.083 58.437 56.400 -0.077 0.000 0.804 77 E CB -0.039 29.626 29.700 -0.058 0.000 0.741 77 E HN 0.750 nan 8.360 nan 0.000 0.458 78 N N -0.295 118.325 118.700 -0.134 0.000 2.309 78 N HA -0.092 4.647 4.740 -0.001 0.000 0.182 78 N C 1.246 176.605 175.510 -0.252 0.000 1.018 78 N CA 1.157 54.101 53.050 -0.177 0.000 0.876 78 N CB -0.246 38.151 38.487 -0.150 0.000 0.972 78 N HN 0.259 nan 8.380 nan 0.000 0.434 79 A N 0.585 123.275 122.820 -0.218 0.000 2.072 79 A HA 0.072 4.391 4.320 -0.001 0.000 0.216 79 A C 1.851 179.298 177.584 -0.229 0.000 1.156 79 A CA 0.425 52.324 52.037 -0.231 0.000 0.701 79 A CB -0.351 18.542 19.000 -0.178 0.000 0.816 79 A HN 0.421 nan 8.150 nan 0.000 0.458 80 I N -4.583 115.878 120.570 -0.182 0.000 4.082 80 I HA 0.335 4.504 4.170 -0.001 0.000 0.337 80 I C -0.152 175.906 176.117 -0.099 0.000 1.352 80 I CA -0.259 61.031 61.300 -0.016 0.000 1.097 80 I CB 0.321 38.353 38.000 0.054 0.000 1.048 80 I HN -0.141 nan 8.210 nan 0.000 0.393 81 K N 1.471 121.644 120.400 -0.378 0.000 2.185 81 K HA 0.492 4.811 4.320 -0.001 0.000 0.269 81 K C -1.803 174.404 176.600 -0.654 0.000 0.987 81 K CA -0.329 55.774 56.287 -0.305 0.000 0.865 81 K CB 1.279 33.665 32.500 -0.189 0.000 1.090 81 K HN 0.101 nan 8.250 nan 0.000 0.450 82 W N 0.936 122.204 121.300 -0.054 0.000 3.033 82 W HA 0.352 5.012 4.660 -0.001 0.000 0.336 82 W C -0.274 176.242 176.519 -0.005 0.000 1.173 82 W CA -0.609 56.704 57.345 -0.053 0.000 1.185 82 W CB 1.728 31.130 29.460 -0.097 0.000 1.425 82 W HN 0.450 nan 8.180 nan 0.000 0.536 83 E N 0.213 120.552 120.200 0.230 0.000 2.312 83 E HA 0.692 5.041 4.350 -0.001 0.000 0.267 83 E C -1.596 175.115 176.600 0.185 0.000 0.894 83 E CA -0.790 55.714 56.400 0.172 0.000 0.773 83 E CB 2.098 31.855 29.700 0.094 0.000 1.241 83 E HN 0.209 nan 8.360 nan 0.000 0.432 84 V N 4.887 124.899 119.914 0.163 0.000 2.276 84 V HA 0.349 4.468 4.120 -0.001 0.000 0.268 84 V C -2.235 173.919 176.094 0.100 0.000 1.032 84 V CA -1.570 60.814 62.300 0.139 0.000 0.810 84 V CB 0.497 32.407 31.823 0.145 0.000 1.060 84 V HN 0.665 nan 8.190 nan 0.000 0.446 85 P HA 0.159 nan 4.420 nan 0.000 0.269 85 P C 1.439 178.755 177.300 0.026 0.000 1.217 85 P CA -0.187 62.941 63.100 0.047 0.000 0.783 85 P CB 0.698 32.417 31.700 0.032 0.000 0.898 86 I N -0.539 120.030 120.570 -0.002 0.000 2.567 86 I HA -0.161 4.009 4.170 -0.001 0.000 0.257 86 I C 1.019 177.048 176.117 -0.148 0.000 1.184 86 I CA 1.590 62.894 61.300 0.007 0.000 1.451 86 I CB -0.681 37.371 38.000 0.086 0.000 1.089 86 I HN 0.168 nan 8.210 nan 0.000 0.441 87 D N 1.246 121.437 120.400 -0.348 0.000 2.349 87 D HA 0.111 4.751 4.640 -0.001 0.000 0.224 87 D C 1.637 177.865 176.300 -0.120 0.000 1.029 87 D CA 0.654 54.302 54.000 -0.587 0.000 0.879 87 D CB 0.044 40.490 40.800 -0.591 0.000 0.906 87 D HN 0.558 nan 8.370 nan 0.000 0.528 88 G N -0.682 108.130 108.800 0.020 0.000 2.176 88 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.232 88 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.232 88 G C 0.272 175.286 174.900 0.191 0.000 0.986 88 G CA 0.123 45.300 45.100 0.129 0.000 0.643 88 G HN 0.414 nan 8.290 nan 0.000 0.522 89 S N -0.203 115.582 115.700 0.141 0.000 2.603 89 S HA 0.666 5.135 4.470 -0.001 0.000 0.268 89 S C 0.353 175.071 174.600 0.196 0.000 1.317 89 S CA 0.032 58.344 58.200 0.187 0.000 1.012 89 S CB 1.375 64.620 63.200 0.076 0.000 0.926 89 S HN 0.384 nan 8.310 nan 0.000 0.539 90 I N 2.290 122.973 120.570 0.188 0.000 2.411 90 I HA 0.433 4.603 4.170 -0.001 0.000 0.284 90 I C -0.592 175.627 176.117 0.170 0.000 1.012 90 I CA -0.187 61.159 61.300 0.076 0.000 1.119 90 I CB 0.974 38.844 38.000 -0.217 0.000 1.261 90 I HN 0.494 nan 8.210 nan 0.000 0.448 91 I N 6.590 127.291 120.570 0.218 0.000 2.493 91 I HA 0.337 4.506 4.170 -0.001 0.000 0.298 91 I C -0.252 175.963 176.117 0.164 0.000 0.998 91 I CA -0.529 60.876 61.300 0.175 0.000 1.137 91 I CB 1.558 39.598 38.000 0.067 0.000 1.310 91 I HN 0.563 nan 8.210 nan 0.000 0.445 92 N N 8.281 126.938 118.700 -0.072 0.000 2.437 92 N HA 0.267 5.006 4.740 -0.001 0.000 0.243 92 N C -2.149 173.198 175.510 -0.272 0.000 1.041 92 N CA -1.647 51.109 53.050 -0.490 0.000 0.940 92 N CB 1.633 39.683 38.487 -0.728 0.000 1.133 92 N HN 0.373 nan 8.380 nan 0.000 0.506 93 P HA -0.077 nan 4.420 nan 0.000 0.220 93 P C 1.393 178.609 177.300 -0.139 0.000 1.148 93 P CA 0.684 63.704 63.100 -0.133 0.000 0.803 93 P CB 0.373 32.015 31.700 -0.097 0.000 0.782 94 S N -0.067 115.519 115.700 -0.189 0.000 2.355 94 S HA -0.120 4.350 4.470 -0.001 0.000 0.222 94 S C 2.058 176.579 174.600 -0.131 0.000 1.031 94 S CA 1.980 60.088 58.200 -0.154 0.000 0.993 94 S CB -0.881 62.212 63.200 -0.177 0.000 0.859 94 S HN 0.274 nan 8.310 nan 0.000 0.453 95 S N -0.630 114.978 115.700 -0.154 0.000 2.478 95 S HA 0.335 4.804 4.470 -0.001 0.000 0.222 95 S C 1.744 176.290 174.600 -0.090 0.000 1.008 95 S CA 1.030 59.161 58.200 -0.115 0.000 0.928 95 S CB -0.396 62.732 63.200 -0.121 0.000 0.781 95 S HN 1.315 nan 8.310 nan 0.000 0.518 96 G N 1.018 109.761 108.800 -0.095 0.000 2.184 96 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.264 96 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.264 96 G C 0.024 174.888 174.900 -0.060 0.000 0.975 96 G CA 0.497 45.556 45.100 -0.069 0.000 0.642 96 G HN 0.551 nan 8.290 nan 0.000 0.536 97 L N 0.341 121.528 121.223 -0.060 0.000 2.456 97 L HA 0.675 5.014 4.340 -0.001 0.000 0.257 97 L C 1.030 177.908 176.870 0.014 0.000 1.162 97 L CA -0.646 54.176 54.840 -0.030 0.000 0.808 97 L CB 1.342 43.388 42.059 -0.022 0.000 1.136 97 L HN 0.344 nan 8.230 nan 0.000 0.466 98 V N 0.034 119.972 119.914 0.040 0.000 2.823 98 V HA 0.480 4.599 4.120 -0.001 0.000 0.312 98 V C -0.220 175.959 176.094 0.142 0.000 1.072 98 V CA -1.023 61.334 62.300 0.095 0.000 0.937 98 V CB 1.824 33.670 31.823 0.039 0.000 1.013 98 V HN 0.829 nan 8.190 nan 0.000 0.430 99 M N 3.613 123.306 119.600 0.154 0.000 2.252 99 M HA 0.388 4.867 4.480 -0.001 0.000 0.348 99 M C -0.325 176.192 176.300 0.362 0.000 1.334 99 M CA 1.022 56.377 55.300 0.092 0.000 1.071 99 M CB 0.279 32.676 32.600 -0.338 0.000 1.763 99 M HN 1.009 nan 8.290 nan 0.000 0.452 100 T N 4.513 119.256 114.554 0.314 0.000 2.881 100 T HA 0.648 4.997 4.350 -0.001 0.000 0.290 100 T C -0.958 173.924 174.700 0.302 0.000 1.000 100 T CA -0.726 61.551 62.100 0.294 0.000 0.978 100 T CB 1.684 70.634 68.868 0.136 0.000 0.997 100 T HN 0.692 nan 8.240 nan 0.000 0.443 101 A N 4.714 127.673 122.820 0.231 0.000 2.582 101 A HA 0.564 4.884 4.320 -0.001 0.000 0.336 101 A C -1.461 176.162 177.584 0.065 0.000 1.445 101 A CA -1.559 50.572 52.037 0.155 0.000 0.997 101 A CB 0.262 19.303 19.000 0.069 0.000 1.148 101 A HN 0.528 nan 8.150 nan 0.000 0.514 102 P HA -0.055 nan 4.420 nan 0.000 0.221 102 P C 0.198 177.517 177.300 0.031 0.000 1.150 102 P CA 1.076 64.203 63.100 0.045 0.000 0.800 102 P CB 0.356 32.086 31.700 0.050 0.000 0.787 103 R N -1.338 119.186 120.500 0.039 0.000 2.919 103 R HA 0.600 4.939 4.340 -0.001 0.000 0.260 103 R C 1.059 177.375 176.300 0.026 0.000 1.067 103 R CA -0.719 55.399 56.100 0.030 0.000 1.003 103 R CB 0.121 30.445 30.300 0.039 0.000 1.192 103 R HN -0.149 nan 8.270 nan 0.000 0.488 104 A N 0.462 123.292 122.820 0.015 0.000 2.081 104 A HA 0.257 4.576 4.320 -0.001 0.000 0.214 104 A C 0.863 178.462 177.584 0.026 0.000 1.158 104 A CA 0.882 52.924 52.037 0.009 0.000 0.724 104 A CB -0.110 18.884 19.000 -0.009 0.000 0.826 104 A HN 0.686 nan 8.150 nan 0.000 0.463 105 A N 1.002 123.844 122.820 0.037 0.000 2.445 105 A HA 0.475 4.794 4.320 -0.001 0.000 0.242 105 A C 0.951 178.578 177.584 0.071 0.000 1.075 105 A CA 0.253 52.316 52.037 0.044 0.000 0.777 105 A CB -0.242 18.789 19.000 0.052 0.000 1.013 105 A HN 1.099 nan 8.150 nan 0.000 0.493 106 S N 1.673 117.406 115.700 0.055 0.000 2.563 106 S HA 0.292 4.761 4.470 -0.001 0.000 0.284 106 S C 0.742 175.482 174.600 0.234 0.000 1.331 106 S CA 0.452 58.726 58.200 0.124 0.000 1.047 106 S CB 0.209 63.385 63.200 -0.040 0.000 0.859 106 S HN 0.969 nan 8.310 nan 0.000 0.514 107 R N -1.643 119.056 120.500 0.330 0.000 3.840 107 R HA -0.129 4.210 4.340 -0.001 0.000 0.464 107 R C -0.221 176.179 176.300 0.166 0.000 0.986 107 R CA 1.111 57.362 56.100 0.251 0.000 1.305 107 R CB -3.056 27.375 30.300 0.218 0.000 1.950 107 R HN 0.756 nan 8.270 nan 0.000 0.526 108 T N 3.283 117.928 114.554 0.151 0.000 2.908 108 T HA 0.271 4.620 4.350 -0.001 0.000 0.301 108 T C 1.013 175.789 174.700 0.127 0.000 1.019 108 T CA 0.333 62.505 62.100 0.121 0.000 1.152 108 T CB 0.337 69.271 68.868 0.109 0.000 0.966 108 T HN 0.294 nan 8.240 nan 0.000 0.540 109 I N 1.623 122.255 120.570 0.103 0.000 2.581 109 I HA 0.486 4.655 4.170 -0.001 0.000 0.288 109 I C -0.276 175.899 176.117 0.098 0.000 1.047 109 I CA -0.893 60.465 61.300 0.096 0.000 1.374 109 I CB 0.471 38.518 38.000 0.078 0.000 1.423 109 I HN 0.406 nan 8.210 nan 0.000 0.549 110 L N 6.050 127.326 121.223 0.088 0.000 2.334 110 L HA 0.555 4.894 4.340 -0.001 0.000 0.277 110 L C -0.207 176.702 176.870 0.065 0.000 1.075 110 L CA -0.562 54.332 54.840 0.089 0.000 0.804 110 L CB 1.350 43.428 42.059 0.031 0.000 1.174 110 L HN 0.586 nan 8.230 nan 0.000 0.438 111 L N 2.992 124.265 121.223 0.082 0.000 2.333 111 L HA 0.543 4.883 4.340 -0.001 0.000 0.263 111 L C -0.639 176.280 176.870 0.082 0.000 1.014 111 L CA -0.773 54.111 54.840 0.072 0.000 0.820 111 L CB 2.482 44.581 42.059 0.066 0.000 1.352 111 L HN 0.428 nan 8.230 nan 0.000 0.421 112 L N 1.924 123.194 121.223 0.079 0.000 2.264 112 L HA 0.451 4.791 4.340 -0.001 0.000 0.289 112 L C -0.399 176.500 176.870 0.049 0.000 1.044 112 L CA -0.080 54.810 54.840 0.084 0.000 0.807 112 L CB 1.290 43.399 42.059 0.083 0.000 1.192 112 L HN 0.676 nan 8.230 nan 0.000 0.425 113 E N 1.973 122.198 120.200 0.042 0.000 2.416 113 E HA 0.253 4.602 4.350 -0.001 0.000 0.273 113 E C -1.416 175.178 176.600 -0.011 0.000 0.935 113 E CA -1.043 55.365 56.400 0.014 0.000 0.784 113 E CB 2.028 31.738 29.700 0.017 0.000 1.301 113 E HN 0.459 nan 8.360 nan 0.000 0.454 114 D N 1.706 122.090 120.400 -0.028 0.000 2.488 114 D HA -0.053 4.586 4.640 -0.001 0.000 0.238 114 D C -0.090 176.158 176.300 -0.086 0.000 1.138 114 D CA 0.467 54.435 54.000 -0.053 0.000 0.873 114 D CB 0.358 41.129 40.800 -0.047 0.000 1.183 114 D HN 0.244 nan 8.370 nan 0.000 0.458 115 N N 1.931 120.547 118.700 -0.140 0.000 2.438 115 N HA 0.026 4.765 4.740 -0.001 0.000 0.267 115 N C 0.441 175.781 175.510 -0.283 0.000 1.222 115 N CA -0.058 52.834 53.050 -0.264 0.000 0.930 115 N CB 0.147 38.391 38.487 -0.405 0.000 1.083 115 N HN 0.445 nan 8.380 nan 0.000 0.476 116 I N 0.631 121.059 120.570 -0.237 0.000 3.947 116 I HA 0.300 4.470 4.170 -0.001 0.000 0.327 116 I C -0.657 175.434 176.117 -0.044 0.000 1.519 116 I CA -0.578 60.646 61.300 -0.126 0.000 1.122 116 I CB -0.322 37.633 38.000 -0.075 0.000 1.146 116 I HN 0.336 nan 8.210 nan 0.000 0.442 117 Y N 0.706 120.961 120.300 -0.076 0.000 3.589 117 Y HA -0.252 4.297 4.550 -0.001 0.000 0.218 117 Y C 1.055 176.896 175.900 -0.098 0.000 1.234 117 Y CA 0.303 58.349 58.100 -0.089 0.000 1.576 117 Y CB -1.925 36.467 38.460 -0.114 0.000 1.487 117 Y HN 0.572 nan 8.280 nan 0.000 0.616 118 A N 0.431 123.239 122.820 -0.020 0.000 2.351 118 A HA 0.704 5.024 4.320 -0.001 0.000 0.257 118 A C 1.400 178.947 177.584 -0.062 0.000 1.087 118 A CA 0.083 52.099 52.037 -0.034 0.000 0.798 118 A CB 0.619 19.596 19.000 -0.039 0.000 1.033 118 A HN 0.861 nan 8.150 nan 0.000 0.488 119 A N 1.099 123.874 122.820 -0.075 0.000 2.024 119 A HA -0.075 4.245 4.320 -0.001 0.000 0.220 119 A C 2.216 179.700 177.584 -0.167 0.000 1.164 119 A CA 2.203 54.179 52.037 -0.102 0.000 0.643 119 A CB -0.965 17.988 19.000 -0.078 0.000 0.806 119 A HN 1.676 nan 8.150 nan 0.000 0.451 120 S N -0.935 114.681 115.700 -0.140 0.000 2.547 120 S HA -0.106 4.364 4.470 -0.001 0.000 0.235 120 S C 1.296 175.770 174.600 -0.211 0.000 0.980 120 S CA 1.114 59.212 58.200 -0.171 0.000 0.941 120 S CB -0.249 62.907 63.200 -0.074 0.000 0.763 120 S HN 0.718 nan 8.310 nan 0.000 0.532 121 Q N 0.658 120.358 119.800 -0.168 0.000 2.179 121 Q HA 0.328 4.668 4.340 -0.001 0.000 0.213 121 Q C 0.523 176.429 176.000 -0.157 0.000 0.833 121 Q CA -0.170 55.599 55.803 -0.057 0.000 0.990 121 Q CB 1.013 29.755 28.738 0.007 0.000 1.132 121 Q HN 0.602 nan 8.270 nan 0.000 0.493 122 G N 0.269 108.830 108.800 -0.399 0.000 2.348 122 G HA2 0.448 4.407 3.960 -0.001 0.000 0.312 122 G HA3 0.448 4.407 3.960 -0.001 0.000 0.312 122 G C -1.469 173.054 174.900 -0.629 0.000 1.126 122 G CA -0.266 44.660 45.100 -0.290 0.000 0.865 122 G HN 0.100 nan 8.290 nan 0.000 0.474 123 W N -0.298 121.032 121.300 0.049 0.000 3.083 123 W HA 0.582 5.242 4.660 -0.001 0.000 0.333 123 W C -0.426 176.127 176.519 0.057 0.000 1.217 123 W CA -0.732 56.638 57.345 0.042 0.000 1.170 123 W CB 2.294 31.758 29.460 0.007 0.000 1.437 123 W HN 0.480 nan 8.180 nan 0.000 0.557 124 T N 1.706 116.444 114.554 0.306 0.000 2.881 124 T HA 0.388 4.738 4.350 -0.001 0.000 0.291 124 T C -1.087 173.717 174.700 0.173 0.000 0.990 124 T CA -0.618 61.597 62.100 0.193 0.000 0.976 124 T CB 1.159 70.110 68.868 0.138 0.000 0.970 124 T HN 0.151 nan 8.240 nan 0.000 0.438 125 V N 3.991 123.974 119.914 0.115 0.000 2.372 125 V HA 0.663 4.782 4.120 -0.001 0.000 0.261 125 V C 0.527 176.656 176.094 0.060 0.000 1.055 125 V CA -0.037 62.304 62.300 0.067 0.000 0.930 125 V CB 0.677 32.440 31.823 -0.100 0.000 1.031 125 V HN 1.008 nan 8.190 nan 0.000 0.479 126 T N 3.333 117.948 114.554 0.101 0.000 2.830 126 T HA 0.289 4.639 4.350 -0.001 0.000 0.322 126 T C 0.326 175.086 174.700 0.099 0.000 1.501 126 T CA -0.579 61.568 62.100 0.078 0.000 1.036 126 T CB 1.689 70.592 68.868 0.058 0.000 1.379 126 T HN 0.467 nan 8.240 nan 0.000 0.493 127 N N 1.908 120.654 118.700 0.077 0.000 2.424 127 N HA 0.083 4.822 4.740 -0.001 0.000 0.178 127 N C 0.238 175.777 175.510 0.048 0.000 1.060 127 N CA 0.181 53.274 53.050 0.072 0.000 0.901 127 N CB -0.083 38.441 38.487 0.062 0.000 0.979 127 N HN 0.491 nan 8.380 nan 0.000 0.451 128 N N 1.240 119.959 118.700 0.033 0.000 2.415 128 N HA 0.029 4.769 4.740 -0.001 0.000 0.246 128 N C 0.693 176.209 175.510 0.010 0.000 1.078 128 N CA -0.119 52.938 53.050 0.013 0.000 0.942 128 N CB 0.810 39.296 38.487 -0.003 0.000 1.140 128 N HN -0.087 nan 8.380 nan 0.000 0.501 129 V N 0.191 120.110 119.914 0.008 0.000 3.514 129 V HA 0.285 4.404 4.120 -0.001 0.000 0.301 129 V C 0.380 176.444 176.094 -0.051 0.000 1.346 129 V CA -0.201 62.100 62.300 0.001 0.000 1.156 129 V CB -0.864 30.976 31.823 0.028 0.000 1.029 129 V HN 0.221 nan 8.190 nan 0.000 0.428 130 K N 1.333 121.693 120.400 -0.067 0.000 2.138 130 K HA 0.612 4.931 4.320 -0.001 0.000 0.263 130 K C -2.669 173.837 176.600 -0.157 0.000 0.965 130 K CA -1.488 54.731 56.287 -0.113 0.000 0.868 130 K CB 1.271 33.724 32.500 -0.078 0.000 1.083 130 K HN 0.360 nan 8.250 nan 0.000 0.443 131 P HA 0.112 nan 4.420 nan 0.000 0.267 131 P C -0.269 176.960 177.300 -0.120 0.000 1.200 131 P CA -0.345 62.584 63.100 -0.285 0.000 0.772 131 P CB 0.242 31.632 31.700 -0.518 0.000 0.855 132 I N 2.619 123.149 120.570 -0.068 0.000 2.371 132 I HA 0.099 4.268 4.170 -0.001 0.000 0.290 132 I C 0.501 176.620 176.117 0.004 0.000 1.028 132 I CA -0.558 60.722 61.300 -0.034 0.000 1.345 132 I CB 0.711 38.686 38.000 -0.041 0.000 1.407 132 I HN 0.122 nan 8.210 nan 0.000 0.501 133 V N 5.630 125.549 119.914 0.009 0.000 2.394 133 V HA 0.855 4.974 4.120 -0.001 0.000 0.282 133 V C 0.441 176.560 176.094 0.041 0.000 1.031 133 V CA -0.238 62.085 62.300 0.038 0.000 0.881 133 V CB 1.088 32.922 31.823 0.017 0.000 0.982 133 V HN 1.048 nan 8.190 nan 0.000 0.451 134 A N 3.604 126.477 122.820 0.088 0.000 2.556 134 A HA 0.830 5.149 4.320 -0.001 0.000 0.294 134 A C -0.300 177.394 177.584 0.184 0.000 1.091 134 A CA -0.573 51.522 52.037 0.096 0.000 0.704 134 A CB 1.824 20.858 19.000 0.056 0.000 1.300 134 A HN 0.627 nan 8.150 nan 0.000 0.406 135 S N 0.011 115.806 115.700 0.158 0.000 2.601 135 S HA 0.570 5.039 4.470 -0.001 0.000 0.271 135 S C -0.271 174.473 174.600 0.240 0.000 1.305 135 S CA -0.104 58.236 58.200 0.234 0.000 1.022 135 S CB 0.391 63.680 63.200 0.148 0.000 0.940 135 S HN 0.451 nan 8.310 nan 0.000 0.525 136 I N 2.604 123.347 120.570 0.288 0.000 2.390 136 I HA 0.306 4.475 4.170 -0.001 0.000 0.283 136 I C -0.947 175.344 176.117 0.290 0.000 1.016 136 I CA -0.577 60.844 61.300 0.203 0.000 1.151 136 I CB 1.341 39.315 38.000 -0.044 0.000 1.293 136 I HN 0.228 nan 8.210 nan 0.000 0.458 137 V N 5.672 125.751 119.914 0.276 0.000 2.427 137 V HA 0.776 4.896 4.120 -0.001 0.000 0.286 137 V C 0.609 176.832 176.094 0.214 0.000 1.034 137 V CA -0.174 62.255 62.300 0.215 0.000 0.893 137 V CB 1.300 33.194 31.823 0.119 0.000 0.982 137 V HN 0.911 nan 8.190 nan 0.000 0.452 138 G N 2.003 110.843 108.800 0.068 0.000 3.195 138 G HA2 0.366 4.326 3.960 -0.001 0.000 0.217 138 G HA3 0.366 4.326 3.960 -0.001 0.000 0.217 138 G C -0.885 173.863 174.900 -0.253 0.000 1.166 138 G CA -0.826 44.067 45.100 -0.346 0.000 0.812 138 G HN 0.516 nan 8.290 nan 0.000 0.617 139 Y N 1.694 121.696 120.300 -0.498 0.000 2.895 139 Y HA 0.076 4.625 4.550 -0.001 0.000 0.334 139 Y C 1.310 177.118 175.900 -0.153 0.000 1.261 139 Y CA 1.546 59.467 58.100 -0.299 0.000 1.560 139 Y CB 0.287 38.572 38.460 -0.292 0.000 1.253 139 Y HN 0.633 nan 8.280 nan 0.000 0.582 140 K N 3.724 123.744 120.400 -0.633 0.000 3.088 140 K HA -0.300 4.019 4.320 -0.001 0.000 0.273 140 K C -0.176 176.295 176.600 -0.215 0.000 1.111 140 K CA 0.923 56.926 56.287 -0.473 0.000 0.803 140 K CB -0.937 31.244 32.500 -0.532 0.000 1.226 140 K HN 0.859 nan 8.250 nan 0.000 0.485 141 E N -2.303 117.805 120.200 -0.153 0.000 2.586 141 E HA -0.240 4.110 4.350 -0.001 0.000 0.259 141 E C 0.024 176.610 176.600 -0.024 0.000 1.107 141 E CA 1.700 58.058 56.400 -0.070 0.000 0.754 141 E CB -1.649 28.015 29.700 -0.060 0.000 1.335 141 E HN 0.565 nan 8.360 nan 0.000 0.411 142 M N -0.697 118.896 119.600 -0.012 0.000 2.371 142 M HA 0.303 4.782 4.480 -0.001 0.000 0.301 142 M C 0.493 176.864 176.300 0.118 0.000 1.173 142 M CA -0.333 55.000 55.300 0.054 0.000 1.020 142 M CB 1.320 33.961 32.600 0.069 0.000 1.490 142 M HN 0.051 nan 8.290 nan 0.000 0.485 143 c N 1.778 120.472 118.600 0.156 0.000 2.355 143 c HA 0.517 5.086 4.570 -0.001 0.000 0.332 143 c C -0.166 174.086 174.090 0.270 0.000 1.255 143 c CA -0.936 55.519 56.329 0.210 0.000 1.792 143 c CB 0.949 43.561 42.510 0.171 0.000 2.300 143 c HN 0.674 nan 8.230 nan 0.000 0.515 144 L N 3.761 125.183 121.223 0.333 0.000 2.455 144 L HA 0.253 4.593 4.340 -0.001 0.000 0.272 144 L C 0.108 177.240 176.870 0.437 0.000 1.174 144 L CA 1.175 56.202 54.840 0.310 0.000 0.869 144 L CB 0.229 42.328 42.059 0.068 0.000 1.130 144 L HN 0.783 nan 8.230 nan 0.000 0.474 145 Q N 2.698 122.662 119.800 0.273 0.000 2.347 145 Q HA 0.542 4.881 4.340 -0.001 0.000 0.271 145 Q C -1.101 174.880 176.000 -0.031 0.000 1.064 145 Q CA -0.748 55.117 55.803 0.103 0.000 0.800 145 Q CB 1.721 30.423 28.738 -0.059 0.000 1.304 145 Q HN 0.803 nan 8.270 nan 0.000 0.438 146 S N 2.617 118.254 115.700 -0.105 0.000 2.586 146 S HA 0.455 4.924 4.470 -0.001 0.000 0.274 146 S C -0.086 174.312 174.600 -0.336 0.000 1.281 146 S CA -0.648 57.452 58.200 -0.167 0.000 1.035 146 S CB 0.813 63.876 63.200 -0.229 0.000 0.962 146 S HN 0.744 nan 8.310 nan 0.000 0.512 147 N N 0.804 119.290 118.700 -0.358 0.000 2.466 147 N HA 0.323 5.062 4.740 -0.001 0.000 0.272 147 N C 0.222 175.628 175.510 -0.172 0.000 1.455 147 N CA 0.141 52.976 53.050 -0.358 0.000 0.875 147 N CB 1.018 39.058 38.487 -0.745 0.000 1.372 147 N HN 1.115 nan 8.380 nan 0.000 0.492 148 G N 1.211 109.934 108.800 -0.127 0.000 2.650 148 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.686 148 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.686 148 G C -0.736 174.138 174.900 -0.044 0.000 1.205 148 G CA -0.892 44.166 45.100 -0.069 0.000 0.781 148 G HN 0.275 nan 8.290 nan 0.000 0.648 149 E N 0.515 120.698 120.200 -0.028 0.000 2.452 149 E HA 0.214 4.563 4.350 -0.001 0.000 0.261 149 E C 1.295 177.894 176.600 -0.001 0.000 0.987 149 E CA 0.848 57.240 56.400 -0.013 0.000 0.926 149 E CB -0.073 29.619 29.700 -0.012 0.000 0.934 149 E HN 0.745 nan 8.360 nan 0.000 0.452 150 N N 1.467 120.171 118.700 0.007 0.000 2.936 150 N HA -0.202 4.537 4.740 -0.001 0.000 0.236 150 N C -1.016 174.513 175.510 0.031 0.000 0.930 150 N CA 0.841 53.901 53.050 0.018 0.000 0.966 150 N CB -0.673 37.824 38.487 0.017 0.000 1.090 150 N HN 0.469 nan 8.380 nan 0.000 0.592 151 N N 0.207 118.923 118.700 0.027 0.000 2.443 151 N HA 0.463 5.203 4.740 -0.001 0.000 0.293 151 N C 0.561 176.104 175.510 0.056 0.000 1.159 151 N CA 0.075 53.161 53.050 0.059 0.000 0.904 151 N CB 0.816 39.334 38.487 0.053 0.000 1.214 151 N HN 0.189 nan 8.380 nan 0.000 0.513 152 G N -0.218 108.674 108.800 0.153 0.000 2.414 152 G HA2 0.282 4.242 3.960 -0.001 0.000 0.236 152 G HA3 0.282 4.242 3.960 -0.001 0.000 0.236 152 G C 0.476 175.394 174.900 0.029 0.000 1.293 152 G CA -0.349 44.864 45.100 0.188 0.000 0.869 152 G HN 0.377 nan 8.290 nan 0.000 0.556 153 V N 0.612 120.540 119.914 0.024 0.000 2.834 153 V HA 0.885 5.005 4.120 -0.001 0.000 0.301 153 V C -0.177 176.011 176.094 0.157 0.000 1.066 153 V CA -0.790 61.471 62.300 -0.065 0.000 1.052 153 V CB 0.536 32.325 31.823 -0.056 0.000 1.021 153 V HN 1.093 nan 8.190 nan 0.000 0.480 154 W N 2.594 123.954 121.300 0.100 0.000 2.923 154 W HA 0.802 5.461 4.660 -0.001 0.000 0.373 154 W C -1.434 175.168 176.519 0.138 0.000 1.205 154 W CA -1.408 55.998 57.345 0.102 0.000 1.180 154 W CB 0.959 30.464 29.460 0.076 0.000 1.477 154 W HN 0.508 nan 8.180 nan 0.000 0.581 155 M N 2.607 122.529 119.600 0.536 0.000 2.233 155 M HA 0.439 4.918 4.480 -0.001 0.000 0.355 155 M C -0.270 176.256 176.300 0.378 0.000 1.191 155 M CA -0.549 54.974 55.300 0.371 0.000 1.101 155 M CB 0.719 33.487 32.600 0.281 0.000 1.592 155 M HN 0.490 nan 8.290 nan 0.000 0.461 156 E N 0.785 121.146 120.200 0.270 0.000 2.433 156 E HA 0.334 4.683 4.350 -0.001 0.000 0.273 156 E C -1.283 175.395 176.600 0.131 0.000 0.950 156 E CA -0.779 55.744 56.400 0.206 0.000 0.796 156 E CB 1.390 31.214 29.700 0.208 0.000 1.330 156 E HN 0.461 nan 8.360 nan 0.000 0.455 157 D N 0.824 121.279 120.400 0.092 0.000 2.533 157 D HA -0.009 4.630 4.640 -0.001 0.000 0.236 157 D C -0.026 176.312 176.300 0.063 0.000 1.137 157 D CA 0.375 54.411 54.000 0.060 0.000 0.867 157 D CB 0.213 41.038 40.800 0.042 0.000 1.170 157 D HN 0.272 nan 8.370 nan 0.000 0.474 158 c N 3.120 121.754 118.600 0.056 0.000 2.611 158 c HA 0.076 4.646 4.570 -0.001 0.000 0.416 158 c C 0.906 175.017 174.090 0.036 0.000 1.366 158 c CA -0.162 56.199 56.329 0.054 0.000 1.761 158 c CB -0.593 41.947 42.510 0.050 0.000 2.619 158 c HN 0.434 nan 8.230 nan 0.000 0.606 159 E N 0.844 121.062 120.200 0.030 0.000 2.260 159 E HA 0.372 4.721 4.350 -0.001 0.000 0.266 159 E C 0.166 176.770 176.600 0.006 0.000 0.887 159 E CA -0.396 56.013 56.400 0.015 0.000 0.777 159 E CB 1.658 31.365 29.700 0.011 0.000 1.205 159 E HN 0.716 nan 8.360 nan 0.000 0.414 160 A N 2.151 124.974 122.820 0.004 0.000 1.972 160 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 160 A C 1.999 179.575 177.584 -0.012 0.000 1.169 160 A CA 2.108 54.145 52.037 -0.001 0.000 0.635 160 A CB -0.593 18.408 19.000 0.000 0.000 0.810 160 A HN 0.632 nan 8.150 nan 0.000 0.446 161 T N -2.741 111.805 114.554 -0.014 0.000 3.129 161 T HA 0.183 4.532 4.350 -0.001 0.000 0.251 161 T C 0.789 175.468 174.700 -0.034 0.000 1.117 161 T CA 0.621 62.708 62.100 -0.022 0.000 1.034 161 T CB -0.405 68.453 68.868 -0.017 0.000 0.968 161 T HN 0.293 nan 8.240 nan 0.000 0.526 162 S N 1.348 117.026 115.700 -0.036 0.000 2.422 162 S HA 0.290 4.760 4.470 -0.001 0.000 0.283 162 S C 1.098 175.642 174.600 -0.094 0.000 1.163 162 S CA -0.839 57.329 58.200 -0.054 0.000 1.054 162 S CB -0.088 63.088 63.200 -0.040 0.000 0.967 162 S HN 0.215 nan 8.310 nan 0.000 0.499 163 L N 5.350 126.510 121.223 -0.105 0.000 2.131 163 L HA -0.047 4.292 4.340 -0.001 0.000 0.210 163 L C 2.539 179.267 176.870 -0.237 0.000 1.092 163 L CA 1.788 56.540 54.840 -0.147 0.000 0.759 163 L CB -0.811 41.177 42.059 -0.119 0.000 0.903 163 L HN 0.740 nan 8.230 nan 0.000 0.435 164 Q N -1.088 118.577 119.800 -0.225 0.000 2.488 164 Q HA -0.118 4.221 4.340 -0.001 0.000 0.211 164 Q C 1.445 177.200 176.000 -0.409 0.000 0.967 164 Q CA 0.540 56.157 55.803 -0.310 0.000 0.926 164 Q CB 0.022 28.629 28.738 -0.218 0.000 0.992 164 Q HN 0.592 nan 8.270 nan 0.000 0.506 165 Q N -0.085 119.532 119.800 -0.305 0.000 2.220 165 Q HA 0.086 4.425 4.340 -0.001 0.000 0.205 165 Q C -0.445 175.325 176.000 -0.383 0.000 0.865 165 Q CA 0.021 55.684 55.803 -0.233 0.000 0.960 165 Q CB 0.717 29.436 28.738 -0.030 0.000 1.097 165 Q HN 0.317 nan 8.270 nan 0.000 0.493 166 Q N -0.048 119.399 119.800 -0.590 0.000 2.307 166 Q HA 0.318 4.658 4.340 -0.001 0.000 0.262 166 Q C -1.388 174.221 176.000 -0.653 0.000 0.961 166 Q CA -0.289 55.264 55.803 -0.416 0.000 0.882 166 Q CB 1.205 29.810 28.738 -0.222 0.000 1.264 166 Q HN 0.131 nan 8.270 nan 0.000 0.446 167 W N 0.902 122.199 121.300 -0.005 0.000 2.656 167 W HA 0.622 5.282 4.660 -0.001 0.000 0.327 167 W C -0.537 176.004 176.519 0.037 0.000 1.041 167 W CA -0.851 56.498 57.345 0.006 0.000 1.229 167 W CB 1.562 31.018 29.460 -0.005 0.000 1.397 167 W HN 0.587 nan 8.180 nan 0.000 0.479 168 A N 4.342 127.344 122.820 0.303 0.000 2.252 168 A HA 0.688 5.007 4.320 -0.001 0.000 0.309 168 A C -0.858 176.946 177.584 0.366 0.000 1.285 168 A CA -0.626 51.584 52.037 0.288 0.000 0.900 168 A CB 0.162 19.381 19.000 0.364 0.000 1.157 168 A HN 0.737 nan 8.150 nan 0.000 0.536 169 L N 3.659 125.021 121.223 0.232 0.000 2.268 169 L HA 0.298 4.637 4.340 -0.001 0.000 0.289 169 L C -0.758 176.228 176.870 0.193 0.000 1.064 169 L CA -0.401 54.564 54.840 0.209 0.000 0.824 169 L CB -0.086 42.016 42.059 0.071 0.000 1.202 169 L HN 0.651 nan 8.230 nan 0.000 0.433 170 Y N 0.875 121.223 120.300 0.081 0.000 2.316 170 Y HA 0.244 4.793 4.550 -0.001 0.000 0.324 170 Y C 1.488 177.421 175.900 0.055 0.000 1.267 170 Y CA 0.190 58.324 58.100 0.056 0.000 1.311 170 Y CB 1.641 40.127 38.460 0.044 0.000 1.267 170 Y HN 0.574 nan 8.280 nan 0.000 0.516 171 G N 0.307 109.174 108.800 0.112 0.000 2.470 171 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.220 171 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.220 171 G C 0.807 175.754 174.900 0.078 0.000 1.121 171 G CA 0.926 46.083 45.100 0.095 0.000 0.766 171 G HN 0.753 nan 8.290 nan 0.000 0.553 172 D N -0.258 120.173 120.400 0.051 0.000 2.352 172 D HA -0.019 4.620 4.640 -0.001 0.000 0.232 172 D C 1.019 177.321 176.300 0.003 0.000 1.055 172 D CA -0.274 53.676 54.000 -0.084 0.000 0.891 172 D CB -0.065 40.645 40.800 -0.150 0.000 0.897 172 D HN 0.127 nan 8.370 nan 0.000 0.529 173 R N -0.765 119.806 120.500 0.119 0.000 3.774 173 R HA -0.118 4.221 4.340 -0.001 0.000 0.320 173 R C -0.044 176.392 176.300 0.226 0.000 1.175 173 R CA 1.069 57.285 56.100 0.193 0.000 0.849 173 R CB -3.544 26.863 30.300 0.177 0.000 1.365 173 R HN 0.584 nan 8.270 nan 0.000 0.502 174 T N -2.080 112.599 114.554 0.208 0.000 2.934 174 T HA 0.805 5.155 4.350 -0.001 0.000 0.283 174 T C 0.703 175.558 174.700 0.258 0.000 1.005 174 T CA -0.875 61.359 62.100 0.223 0.000 1.041 174 T CB 2.149 71.067 68.868 0.084 0.000 1.042 174 T HN 0.197 nan 8.240 nan 0.000 0.505 175 I N 2.118 122.824 120.570 0.225 0.000 2.420 175 I HA 0.392 4.562 4.170 -0.001 0.000 0.282 175 I C 0.398 176.627 176.117 0.188 0.000 1.019 175 I CA -0.862 60.531 61.300 0.155 0.000 1.130 175 I CB 1.147 39.076 38.000 -0.117 0.000 1.262 175 I HN 0.485 nan 8.210 nan 0.000 0.454 176 R N 4.578 125.231 120.500 0.255 0.000 2.668 176 R HA 0.575 4.915 4.340 -0.001 0.000 0.279 176 R C -0.712 175.765 176.300 0.294 0.000 0.976 176 R CA -1.082 55.128 56.100 0.184 0.000 0.978 176 R CB 2.274 32.535 30.300 -0.065 0.000 1.133 176 R HN 0.235 nan 8.270 nan 0.000 0.484 177 V N 2.931 122.928 119.914 0.139 0.000 2.458 177 V HA -0.109 4.010 4.120 -0.001 0.000 0.287 177 V C 1.611 177.644 176.094 -0.102 0.000 1.009 177 V CA 0.401 62.635 62.300 -0.111 0.000 1.091 177 V CB 0.292 32.040 31.823 -0.125 0.000 0.960 177 V HN 0.778 nan 8.190 nan 0.000 0.476 178 N N 4.125 122.717 118.700 -0.180 0.000 2.166 178 N HA -0.157 4.583 4.740 -0.001 0.000 0.186 178 N C 1.997 177.468 175.510 -0.065 0.000 1.019 178 N CA 1.685 54.692 53.050 -0.072 0.000 0.856 178 N CB 0.035 38.467 38.487 -0.093 0.000 0.993 178 N HN 0.768 nan 8.380 nan 0.000 0.426 179 S N -2.535 113.095 115.700 -0.116 0.000 2.481 179 S HA 0.027 4.496 4.470 -0.001 0.000 0.231 179 S C 0.255 174.816 174.600 -0.064 0.000 0.996 179 S CA 0.613 58.761 58.200 -0.087 0.000 0.942 179 S CB -0.080 63.053 63.200 -0.110 0.000 0.768 179 S HN 0.164 nan 8.310 nan 0.000 0.520 180 T N 1.699 116.213 114.554 -0.067 0.000 3.296 180 T HA 0.404 4.753 4.350 -0.001 0.000 0.333 180 T C 0.125 174.796 174.700 -0.049 0.000 1.280 180 T CA -0.597 61.471 62.100 -0.053 0.000 1.558 180 T CB 0.905 69.736 68.868 -0.062 0.000 0.929 180 T HN 0.198 nan 8.240 nan 0.000 0.596 181 R N 0.786 121.264 120.500 -0.035 0.000 2.323 181 R HA 0.119 4.458 4.340 -0.001 0.000 0.198 181 R C 2.143 178.361 176.300 -0.137 0.000 0.988 181 R CA 0.269 56.330 56.100 -0.065 0.000 1.041 181 R CB 0.070 30.386 30.300 0.027 0.000 0.926 181 R HN 0.560 nan 8.270 nan 0.000 0.476 182 G N 0.151 108.899 108.800 -0.086 0.000 2.920 182 G HA2 0.067 4.027 3.960 -0.001 0.000 0.208 182 G HA3 0.067 4.027 3.960 -0.001 0.000 0.208 182 G C 0.325 175.182 174.900 -0.073 0.000 1.159 182 G CA -0.060 44.988 45.100 -0.086 0.000 0.784 182 G HN 0.059 nan 8.290 nan 0.000 0.535 183 L N 0.339 121.525 121.223 -0.060 0.000 2.329 183 L HA 0.510 4.849 4.340 -0.001 0.000 0.279 183 L C -0.644 176.227 176.870 0.000 0.000 1.014 183 L CA -0.914 53.911 54.840 -0.025 0.000 0.814 183 L CB 2.168 44.218 42.059 -0.014 0.000 1.257 183 L HN -0.131 nan 8.230 nan 0.000 0.424 184 c N 2.010 120.626 118.600 0.027 0.000 2.507 184 c HA 0.450 5.019 4.570 -0.001 0.000 0.319 184 c C 0.340 174.490 174.090 0.100 0.000 1.208 184 c CA -0.764 55.602 56.329 0.063 0.000 1.619 184 c CB 2.040 44.576 42.510 0.044 0.000 2.230 184 c HN 0.492 nan 8.230 nan 0.000 0.492 185 V N 4.072 124.045 119.914 0.098 0.000 2.493 185 V HA 0.268 4.387 4.120 -0.001 0.000 0.292 185 V C 0.449 176.694 176.094 0.253 0.000 1.016 185 V CA 0.965 63.276 62.300 0.018 0.000 1.097 185 V CB 0.378 31.989 31.823 -0.353 0.000 0.947 185 V HN 1.031 nan 8.190 nan 0.000 0.479 186 T N 3.365 118.033 114.554 0.191 0.000 2.928 186 T HA 0.244 4.593 4.350 -0.001 0.000 0.296 186 T C -0.084 174.714 174.700 0.163 0.000 1.000 186 T CA -0.388 61.824 62.100 0.187 0.000 0.989 186 T CB 1.558 70.466 68.868 0.066 0.000 1.005 186 T HN 0.727 nan 8.240 nan 0.000 0.442 187 T N 2.459 117.108 114.554 0.159 0.000 2.851 187 T HA 0.165 4.515 4.350 -0.001 0.000 0.298 187 T C 0.649 175.281 174.700 -0.115 0.000 0.977 187 T CA -0.365 61.760 62.100 0.041 0.000 1.126 187 T CB -0.037 68.848 68.868 0.028 0.000 0.916 187 T HN 0.495 nan 8.240 nan 0.000 0.529 188 N N 3.505 122.160 118.700 -0.075 0.000 3.303 188 N HA 0.425 5.164 4.740 -0.001 0.000 0.304 188 N C 0.156 175.579 175.510 -0.144 0.000 1.302 188 N CA 0.782 53.776 53.050 -0.094 0.000 1.213 188 N CB -0.745 37.724 38.487 -0.030 0.000 1.481 188 N HN 1.063 nan 8.380 nan 0.000 0.546 189 G N 0.572 109.183 108.800 -0.314 0.000 2.392 189 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.677 189 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.677 189 G C -0.686 173.913 174.900 -0.501 0.000 1.334 189 G CA -0.792 44.087 45.100 -0.368 0.000 0.961 189 G HN 0.201 nan 8.290 nan 0.000 0.616 190 Y N 0.533 120.826 120.300 -0.012 0.000 2.531 190 Y HA 0.350 4.899 4.550 -0.001 0.000 0.249 190 Y C 1.231 177.121 175.900 -0.018 0.000 1.168 190 Y CA -0.694 57.389 58.100 -0.029 0.000 1.226 190 Y CB 0.494 38.927 38.460 -0.045 0.000 1.177 190 Y HN 0.394 nan 8.280 nan 0.000 0.527 191 N N 0.474 119.223 118.700 0.081 0.000 2.492 191 N HA 0.167 4.906 4.740 -0.001 0.000 0.289 191 N C -0.076 175.469 175.510 0.059 0.000 1.133 191 N CA -0.255 52.831 53.050 0.061 0.000 0.961 191 N CB 1.325 39.842 38.487 0.051 0.000 1.186 191 N HN 0.100 nan 8.380 nan 0.000 0.493 192 S N 0.597 116.324 115.700 0.045 0.000 2.560 192 S HA 0.096 4.566 4.470 -0.001 0.000 0.284 192 S C 0.490 175.186 174.600 0.159 0.000 1.327 192 S CA -0.091 58.161 58.200 0.087 0.000 1.055 192 S CB 0.624 63.800 63.200 -0.040 0.000 0.868 192 S HN 0.646 nan 8.310 nan 0.000 0.506 193 K N -0.947 119.597 120.400 0.239 0.000 3.553 193 K HA -0.135 4.184 4.320 -0.001 0.000 0.303 193 K C -0.914 175.745 176.600 0.097 0.000 1.327 193 K CA 1.252 57.640 56.287 0.169 0.000 0.983 193 K CB -1.637 30.947 32.500 0.141 0.000 1.275 193 K HN 0.743 nan 8.250 nan 0.000 0.453 194 D N 1.205 121.654 120.400 0.082 0.000 2.414 194 D HA 0.133 4.772 4.640 -0.001 0.000 0.242 194 D C 0.400 176.732 176.300 0.053 0.000 1.129 194 D CA 0.087 54.113 54.000 0.044 0.000 0.885 194 D CB 0.604 41.406 40.800 0.003 0.000 1.198 194 D HN 0.086 nan 8.370 nan 0.000 0.437 195 L N 2.476 123.723 121.223 0.041 0.000 2.371 195 L HA 0.301 4.640 4.340 -0.001 0.000 0.272 195 L C 0.170 177.070 176.870 0.050 0.000 1.124 195 L CA -0.530 54.341 54.840 0.052 0.000 0.816 195 L CB 0.701 42.792 42.059 0.053 0.000 1.129 195 L HN 0.236 nan 8.230 nan 0.000 0.448 196 I N 5.272 125.874 120.570 0.053 0.000 2.342 196 I HA 0.304 4.473 4.170 -0.001 0.000 0.291 196 I C 0.264 176.398 176.117 0.028 0.000 1.010 196 I CA -0.198 61.122 61.300 0.033 0.000 1.308 196 I CB 1.101 39.077 38.000 -0.041 0.000 1.400 196 I HN 0.501 nan 8.210 nan 0.000 0.488 197 I N 3.883 124.470 120.570 0.029 0.000 3.322 197 I HA 0.588 4.757 4.170 -0.001 0.000 0.313 197 I C -1.165 174.968 176.117 0.026 0.000 1.129 197 I CA -1.092 60.227 61.300 0.031 0.000 0.963 197 I CB 2.224 40.246 38.000 0.037 0.000 1.273 197 I HN 0.158 nan 8.210 nan 0.000 0.473 198 I N 3.094 123.680 120.570 0.027 0.000 2.354 198 I HA 0.551 4.721 4.170 -0.001 0.000 0.292 198 I C -0.573 175.559 176.117 0.024 0.000 0.989 198 I CA -0.332 60.991 61.300 0.037 0.000 1.188 198 I CB 1.283 39.303 38.000 0.034 0.000 1.342 198 I HN 0.464 nan 8.210 nan 0.000 0.457 199 L N 5.807 127.045 121.223 0.025 0.000 2.376 199 L HA 0.453 4.792 4.340 -0.001 0.000 0.258 199 L C 0.015 176.888 176.870 0.004 0.000 1.013 199 L CA -0.735 54.112 54.840 0.012 0.000 0.822 199 L CB 1.762 43.827 42.059 0.010 0.000 1.388 199 L HN 0.507 nan 8.230 nan 0.000 0.413 200 K N 1.959 122.356 120.400 -0.005 0.000 2.511 200 K HA 0.052 4.372 4.320 -0.001 0.000 0.280 200 K C -0.885 175.705 176.600 -0.018 0.000 1.008 200 K CA -0.213 56.065 56.287 -0.015 0.000 1.050 200 K CB 0.077 32.568 32.500 -0.014 0.000 0.889 200 K HN 0.705 nan 8.250 nan 0.000 0.484 201 c N 4.788 123.368 118.600 -0.034 0.000 2.633 201 c HA 0.038 4.607 4.570 -0.001 0.000 0.415 201 c C 0.877 174.945 174.090 -0.037 0.000 1.393 201 c CA -0.113 56.190 56.329 -0.043 0.000 1.700 201 c CB -0.651 41.808 42.510 -0.085 0.000 2.541 201 c HN 0.857 nan 8.230 nan 0.000 0.603 202 Q N 0.776 120.559 119.800 -0.029 0.000 2.057 202 Q HA 0.241 4.581 4.340 -0.001 0.000 0.216 202 Q C 1.333 177.319 176.000 -0.024 0.000 0.788 202 Q CA 0.447 56.237 55.803 -0.022 0.000 1.053 202 Q CB 0.860 29.591 28.738 -0.010 0.000 1.210 202 Q HN 1.123 nan 8.270 nan 0.000 0.455 203 G N 1.178 109.956 108.800 -0.038 0.000 2.155 203 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.257 203 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.257 203 G C 0.100 174.979 174.900 -0.036 0.000 0.983 203 G CA 0.166 45.238 45.100 -0.047 0.000 0.676 203 G HN 0.280 nan 8.290 nan 0.000 0.528 204 L N -0.417 120.794 121.223 -0.020 0.000 2.436 204 L HA 0.288 4.627 4.340 -0.001 0.000 0.265 204 L C -0.546 176.325 176.870 0.001 0.000 1.168 204 L CA -1.944 52.901 54.840 0.007 0.000 0.815 204 L CB 0.692 42.767 42.059 0.026 0.000 1.109 204 L HN -0.140 nan 8.230 nan 0.000 0.462 205 P HA -0.149 nan 4.420 nan 0.000 0.219 205 P C 1.320 178.655 177.300 0.058 0.000 1.146 205 P CA 1.073 64.201 63.100 0.047 0.000 0.808 205 P CB 0.106 31.818 31.700 0.020 0.000 0.779 206 S N -1.524 114.245 115.700 0.114 0.000 2.555 206 S HA -0.085 4.384 4.470 -0.001 0.000 0.230 206 S C 1.518 175.974 174.600 -0.239 0.000 0.978 206 S CA 0.645 58.758 58.200 -0.146 0.000 0.934 206 S CB -0.835 62.203 63.200 -0.270 0.000 0.766 206 S HN 0.281 nan 8.310 nan 0.000 0.533 207 Q N -0.001 119.682 119.800 -0.196 0.000 2.217 207 Q HA 0.307 4.646 4.340 -0.001 0.000 0.217 207 Q C 0.323 176.180 176.000 -0.239 0.000 0.844 207 Q CA -0.260 55.478 55.803 -0.109 0.000 0.957 207 Q CB 0.627 29.359 28.738 -0.009 0.000 1.127 207 Q HN 0.458 nan 8.270 nan 0.000 0.503 208 R N 0.272 120.494 120.500 -0.462 0.000 2.312 208 R HA 0.354 4.694 4.340 -0.001 0.000 0.311 208 R C -1.667 174.207 176.300 -0.710 0.000 1.004 208 R CA -0.080 55.800 56.100 -0.366 0.000 0.902 208 R CB 0.671 30.864 30.300 -0.178 0.000 1.073 208 R HN -0.062 nan 8.270 nan 0.000 0.457 209 W N 4.160 125.478 121.300 0.030 0.000 2.962 209 W HA 0.454 5.113 4.660 -0.001 0.000 0.341 209 W C -1.304 175.296 176.519 0.134 0.000 1.155 209 W CA -0.759 56.578 57.345 -0.012 0.000 1.165 209 W CB 1.507 30.866 29.460 -0.167 0.000 1.435 209 W HN 0.348 nan 8.180 nan 0.000 0.546 210 F N 2.427 122.465 119.950 0.146 0.000 2.562 210 F HA 0.540 5.066 4.527 -0.001 0.000 0.319 210 F C -1.524 174.313 175.800 0.062 0.000 1.154 210 F CA -2.212 55.871 58.000 0.138 0.000 0.931 210 F CB 0.523 39.580 39.000 0.095 0.000 1.198 210 F HN 0.136 nan 8.300 nan 0.000 0.444 211 F N 6.471 126.207 119.950 -0.356 0.000 2.434 211 F HA 0.223 4.750 4.527 -0.001 0.000 0.358 211 F C 0.684 175.986 175.800 -0.830 0.000 1.136 211 F CA -0.416 57.334 58.000 -0.416 0.000 1.157 211 F CB -0.019 38.863 39.000 -0.198 0.000 1.167 211 F HN 0.528 nan 8.300 nan 0.000 0.539 212 N N 0.163 118.510 118.700 -0.588 0.000 2.413 212 N HA 0.085 4.824 4.740 -0.001 0.000 0.266 212 N C 0.959 176.360 175.510 -0.182 0.000 1.238 212 N CA -0.180 52.524 53.050 -0.577 0.000 0.972 212 N CB 0.450 38.794 38.487 -0.239 0.000 1.210 212 N HN 0.348 nan 8.380 nan 0.000 0.547 213 S N -1.771 113.890 115.700 -0.066 0.000 2.507 213 S HA -0.080 4.389 4.470 -0.001 0.000 0.235 213 S C 0.355 174.966 174.600 0.018 0.000 0.988 213 S CA 0.596 58.798 58.200 0.004 0.000 0.944 213 S CB -0.314 62.912 63.200 0.043 0.000 0.762 213 S HN 0.567 nan 8.310 nan 0.000 0.526 214 D N 1.154 121.565 120.400 0.019 0.000 2.328 214 D HA 0.256 4.895 4.640 -0.001 0.000 0.226 214 D C 1.477 177.802 176.300 0.041 0.000 1.066 214 D CA 0.757 54.776 54.000 0.032 0.000 0.861 214 D CB 0.123 40.946 40.800 0.039 0.000 0.912 214 D HN 0.603 nan 8.370 nan 0.000 0.521 215 G N 0.478 109.309 108.800 0.052 0.000 2.179 215 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.260 215 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.260 215 G C 0.543 175.534 174.900 0.152 0.000 0.977 215 G CA 0.241 45.398 45.100 0.094 0.000 0.641 215 G HN 0.606 nan 8.290 nan 0.000 0.533 216 A N -0.271 122.613 122.820 0.106 0.000 2.293 216 A HA 0.803 5.122 4.320 -0.001 0.000 0.302 216 A C 0.241 177.815 177.584 -0.016 0.000 1.119 216 A CA -0.415 51.705 52.037 0.138 0.000 0.823 216 A CB 0.599 19.659 19.000 0.099 0.000 1.097 216 A HN 0.761 nan 8.150 nan 0.000 0.491 217 I N 2.248 122.753 120.570 -0.107 0.000 2.330 217 I HA 0.272 4.441 4.170 -0.001 0.000 0.286 217 I C -0.723 175.353 176.117 -0.068 0.000 1.025 217 I CA -0.472 60.576 61.300 -0.420 0.000 1.197 217 I CB 1.223 38.638 38.000 -0.975 0.000 1.358 217 I HN 0.230 nan 8.210 nan 0.000 0.467 218 V N 5.989 125.941 119.914 0.064 0.000 2.481 218 V HA 0.212 4.331 4.120 -0.001 0.000 0.286 218 V C 0.393 176.631 176.094 0.238 0.000 1.042 218 V CA -0.745 61.667 62.300 0.186 0.000 0.928 218 V CB 1.718 33.656 31.823 0.193 0.000 0.986 218 V HN 0.732 nan 8.190 nan 0.000 0.462 219 N N 5.492 124.236 118.700 0.073 0.000 2.437 219 N HA 0.213 4.952 4.740 -0.001 0.000 0.243 219 N C -2.008 173.389 175.510 -0.187 0.000 1.041 219 N CA -1.519 51.352 53.050 -0.300 0.000 0.940 219 N CB 2.140 40.331 38.487 -0.493 0.000 1.133 219 N HN 0.296 nan 8.380 nan 0.000 0.506 220 P HA -0.155 nan 4.420 nan 0.000 0.216 220 P C 1.369 178.379 177.300 -0.483 0.000 1.150 220 P CA 0.887 63.802 63.100 -0.309 0.000 0.837 220 P CB 0.294 31.835 31.700 -0.265 0.000 0.786 221 K N 0.389 120.601 120.400 -0.314 0.000 2.002 221 K HA -0.116 4.203 4.320 -0.001 0.000 0.209 221 K C 2.121 178.581 176.600 -0.233 0.000 1.048 221 K CA 2.415 58.537 56.287 -0.275 0.000 0.930 221 K CB -0.896 31.473 32.500 -0.219 0.000 0.714 221 K HN 0.179 nan 8.250 nan 0.000 0.438 222 S N 0.056 115.690 115.700 -0.111 0.000 2.453 222 S HA -0.057 4.412 4.470 -0.001 0.000 0.231 222 S C 0.774 175.327 174.600 -0.078 0.000 1.005 222 S CA 0.916 59.094 58.200 -0.037 0.000 0.949 222 S CB -0.154 63.099 63.200 0.090 0.000 0.774 222 S HN 0.430 nan 8.310 nan 0.000 0.510 223 R N -0.761 119.670 120.500 -0.115 0.000 3.922 223 R HA -0.122 4.218 4.340 -0.001 0.000 0.447 223 R C -0.392 175.891 176.300 -0.028 0.000 1.035 223 R CA 1.224 57.271 56.100 -0.089 0.000 1.289 223 R CB -2.370 27.873 30.300 -0.094 0.000 1.906 223 R HN 0.432 nan 8.270 nan 0.000 0.540 224 L N 1.147 122.368 121.223 -0.004 0.000 2.454 224 L HA 0.617 4.957 4.340 -0.001 0.000 0.256 224 L C 0.958 177.894 176.870 0.110 0.000 1.136 224 L CA -0.909 53.954 54.840 0.037 0.000 0.804 224 L CB 0.950 43.033 42.059 0.039 0.000 1.181 224 L HN -0.023 nan 8.230 nan 0.000 0.469 225 V N -1.274 118.729 119.914 0.148 0.000 2.960 225 V HA 0.498 4.617 4.120 -0.001 0.000 0.315 225 V C -0.067 176.149 176.094 0.203 0.000 1.087 225 V CA -1.056 61.353 62.300 0.182 0.000 0.982 225 V CB 1.986 33.902 31.823 0.155 0.000 1.039 225 V HN 0.687 nan 8.190 nan 0.000 0.437 226 M N 3.417 123.086 119.600 0.116 0.000 2.239 226 M HA 0.339 4.819 4.480 -0.001 0.000 0.348 226 M C -0.475 176.033 176.300 0.347 0.000 1.239 226 M CA 0.665 55.995 55.300 0.051 0.000 1.114 226 M CB 0.210 32.532 32.600 -0.464 0.000 1.641 226 M HN 0.921 nan 8.290 nan 0.000 0.453 227 D N 2.761 123.337 120.400 0.292 0.000 2.890 227 D HA 0.243 4.882 4.640 -0.001 0.000 0.233 227 D C -1.474 174.907 176.300 0.135 0.000 1.306 227 D CA -0.438 53.687 54.000 0.207 0.000 0.929 227 D CB 2.028 42.916 40.800 0.147 0.000 1.512 227 D HN 0.283 nan 8.370 nan 0.000 0.568 228 V N 4.856 124.797 119.914 0.044 0.000 2.403 228 V HA 0.131 4.251 4.120 -0.001 0.000 0.265 228 V C 1.232 177.237 176.094 -0.149 0.000 1.034 228 V CA -0.172 62.108 62.300 -0.033 0.000 1.036 228 V CB 0.182 31.937 31.823 -0.114 0.000 1.032 228 V HN 0.429 nan 8.190 nan 0.000 0.478 229 R N 5.097 125.545 120.500 -0.087 0.000 2.504 229 R HA 0.250 4.590 4.340 -0.001 0.000 0.291 229 R C 1.107 177.302 176.300 -0.175 0.000 0.974 229 R CA 0.778 56.794 56.100 -0.140 0.000 1.077 229 R CB -0.069 30.181 30.300 -0.083 0.000 0.926 229 R HN 1.175 nan 8.270 nan 0.000 0.407 230 A N 3.239 125.917 122.820 -0.237 0.000 2.826 230 A HA -0.245 4.074 4.320 -0.001 0.000 0.274 230 A C 0.711 178.169 177.584 -0.210 0.000 1.443 230 A CA 1.171 53.082 52.037 -0.209 0.000 0.833 230 A CB -1.948 16.967 19.000 -0.141 0.000 1.023 230 A HN 1.104 nan 8.150 nan 0.000 0.600 231 S N -1.492 114.014 115.700 -0.324 0.000 3.521 231 S HA -0.227 4.242 4.470 -0.001 0.000 0.362 231 S C -0.043 174.456 174.600 -0.169 0.000 1.044 231 S CA 1.223 59.125 58.200 -0.497 0.000 1.091 231 S CB -1.202 61.738 63.200 -0.434 0.000 0.908 231 S HN 1.562 nan 8.310 nan 0.000 0.473 232 N N 0.626 119.270 118.700 -0.094 0.000 2.573 232 N HA 0.375 5.114 4.740 -0.001 0.000 0.262 232 N C 0.700 176.226 175.510 0.028 0.000 1.029 232 N CA -0.049 53.004 53.050 0.005 0.000 0.882 232 N CB 1.505 39.971 38.487 -0.033 0.000 1.204 232 N HN 0.150 nan 8.380 nan 0.000 0.519 233 V N 1.410 121.382 119.914 0.098 0.000 2.809 233 V HA -0.037 4.082 4.120 -0.001 0.000 0.256 233 V C 1.471 177.570 176.094 0.007 0.000 1.080 233 V CA 1.550 63.904 62.300 0.091 0.000 1.102 233 V CB -0.553 31.347 31.823 0.128 0.000 0.705 233 V HN 0.454 nan 8.190 nan 0.000 0.475 234 S N 0.838 116.527 115.700 -0.018 0.000 2.447 234 S HA 0.138 4.607 4.470 -0.001 0.000 0.233 234 S C 1.772 176.302 174.600 -0.115 0.000 1.006 234 S CA 1.429 59.587 58.200 -0.070 0.000 0.957 234 S CB -0.450 62.720 63.200 -0.050 0.000 0.773 234 S HN 0.618 nan 8.310 nan 0.000 0.507 235 L N 0.712 121.882 121.223 -0.089 0.000 2.265 235 L HA 0.046 4.386 4.340 -0.001 0.000 0.215 235 L C 0.804 177.573 176.870 -0.168 0.000 1.117 235 L CA 0.576 55.352 54.840 -0.106 0.000 0.782 235 L CB -0.371 41.647 42.059 -0.068 0.000 0.914 235 L HN 0.249 nan 8.230 nan 0.000 0.441 236 R N 0.664 121.049 120.500 -0.192 0.000 3.416 236 R HA -0.171 4.169 4.340 -0.001 0.000 0.263 236 R C -0.572 175.706 176.300 -0.037 0.000 1.053 236 R CA 0.524 56.433 56.100 -0.318 0.000 0.705 236 R CB -1.738 27.953 30.300 -1.014 0.000 1.124 236 R HN 0.480 nan 8.270 nan 0.000 0.444 237 E N 0.577 120.810 120.200 0.055 0.000 2.260 237 E HA 0.359 4.709 4.350 -0.001 0.000 0.266 237 E C -0.414 176.252 176.600 0.109 0.000 0.887 237 E CA -0.883 55.575 56.400 0.098 0.000 0.777 237 E CB 1.644 31.363 29.700 0.032 0.000 1.205 237 E HN -0.007 nan 8.360 nan 0.000 0.414 238 I N 4.765 125.417 120.570 0.136 0.000 2.404 238 I HA 0.481 4.650 4.170 -0.001 0.000 0.293 238 I C 0.275 176.437 176.117 0.075 0.000 0.992 238 I CA -0.767 60.601 61.300 0.113 0.000 1.149 238 I CB 0.846 38.907 38.000 0.102 0.000 1.315 238 I HN 0.548 nan 8.210 nan 0.000 0.446 239 I N 4.404 125.021 120.570 0.077 0.000 3.108 239 I HA 0.668 4.838 4.170 -0.001 0.000 0.312 239 I C -0.248 175.951 176.117 0.136 0.000 1.095 239 I CA -1.151 60.205 61.300 0.093 0.000 1.000 239 I CB 2.392 40.443 38.000 0.085 0.000 1.229 239 I HN 0.475 nan 8.210 nan 0.000 0.454 240 I N 0.411 121.081 120.570 0.167 0.000 2.532 240 I HA 0.681 4.850 4.170 -0.001 0.000 0.292 240 I C -1.274 175.019 176.117 0.293 0.000 1.014 240 I CA -0.200 61.226 61.300 0.211 0.000 1.340 240 I CB 1.451 39.562 38.000 0.185 0.000 1.422 240 I HN 0.655 nan 8.210 nan 0.000 0.528 241 F N 5.169 125.158 119.950 0.066 0.000 2.678 241 F HA 0.569 5.095 4.527 -0.001 0.000 0.308 241 F C -2.764 173.063 175.800 0.044 0.000 1.118 241 F CA -2.165 55.862 58.000 0.044 0.000 0.959 241 F CB 2.069 41.088 39.000 0.032 0.000 1.305 241 F HN 0.321 nan 8.300 nan 0.000 0.443 242 P HA 0.185 nan 4.420 nan 0.000 0.266 242 P C -1.174 176.102 177.300 -0.041 0.000 1.195 242 P CA 0.045 62.977 63.100 -0.281 0.000 0.768 242 P CB 0.442 31.872 31.700 -0.450 0.000 0.838 243 A N 2.795 125.621 122.820 0.010 0.000 2.522 243 A HA 0.241 4.560 4.320 -0.001 0.000 0.256 243 A C 1.265 178.885 177.584 0.060 0.000 1.086 243 A CA 0.799 52.873 52.037 0.062 0.000 0.763 243 A CB -0.690 18.340 19.000 0.050 0.000 1.024 243 A HN 0.667 nan 8.150 nan 0.000 0.502 244 T N -0.674 113.936 114.554 0.093 0.000 2.975 244 T HA 0.434 4.783 4.350 -0.001 0.000 0.257 244 T C 1.373 176.105 174.700 0.053 0.000 1.003 244 T CA 0.983 63.133 62.100 0.082 0.000 0.932 244 T CB 0.143 69.084 68.868 0.122 0.000 1.087 244 T HN 2.311 nan 8.240 nan 0.000 0.512 245 G N 2.006 110.835 108.800 0.048 0.000 2.184 245 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.264 245 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.264 245 G C -0.055 174.856 174.900 0.017 0.000 0.975 245 G CA -0.021 45.097 45.100 0.031 0.000 0.642 245 G HN 0.615 nan 8.290 nan 0.000 0.536 246 N N 0.598 119.305 118.700 0.012 0.000 2.483 246 N HA 0.404 5.143 4.740 -0.001 0.000 0.269 246 N C -1.272 174.215 175.510 -0.038 0.000 1.209 246 N CA -1.458 51.585 53.050 -0.012 0.000 0.969 246 N CB 0.970 39.441 38.487 -0.028 0.000 1.173 246 N HN -0.059 nan 8.380 nan 0.000 0.475 247 P HA -0.116 nan 4.420 nan 0.000 0.219 247 P C 0.761 178.035 177.300 -0.044 0.000 1.146 247 P CA 1.105 64.215 63.100 0.017 0.000 0.808 247 P CB 0.111 31.898 31.700 0.145 0.000 0.779 248 N N -0.550 118.003 118.700 -0.244 0.000 2.521 248 N HA -0.116 4.623 4.740 -0.001 0.000 0.188 248 N C 0.961 176.271 175.510 -0.333 0.000 1.146 248 N CA 0.746 53.489 53.050 -0.511 0.000 0.893 248 N CB -0.497 37.542 38.487 -0.747 0.000 0.975 248 N HN 0.293 nan 8.380 nan 0.000 0.451 249 Q N -0.640 119.031 119.800 -0.215 0.000 2.159 249 Q HA 0.211 4.550 4.340 -0.001 0.000 0.217 249 Q C -0.418 175.487 176.000 -0.158 0.000 0.818 249 Q CA -0.226 55.542 55.803 -0.058 0.000 1.008 249 Q CB 0.835 29.617 28.738 0.073 0.000 1.148 249 Q HN 0.261 nan 8.270 nan 0.000 0.491 250 Q N 0.003 119.551 119.800 -0.420 0.000 2.271 250 Q HA 0.279 4.618 4.340 -0.001 0.000 0.258 250 Q C -1.236 174.403 176.000 -0.601 0.000 0.936 250 Q CA 0.239 55.858 55.803 -0.306 0.000 0.909 250 Q CB 1.109 29.750 28.738 -0.162 0.000 1.253 250 Q HN 0.111 nan 8.270 nan 0.000 0.440 251 W N 1.435 122.744 121.300 0.016 0.000 3.032 251 W HA 0.600 5.259 4.660 -0.001 0.000 0.335 251 W C -0.624 175.934 176.519 0.065 0.000 1.154 251 W CA -0.876 56.485 57.345 0.028 0.000 1.204 251 W CB 1.260 30.714 29.460 -0.010 0.000 1.416 251 W HN 0.292 nan 8.180 nan 0.000 0.521 252 V N -0.764 119.333 119.914 0.306 0.000 2.760 252 V HA 0.818 4.938 4.120 -0.001 0.000 0.309 252 V C -0.170 176.027 176.094 0.172 0.000 1.077 252 V CA -0.976 61.441 62.300 0.194 0.000 0.910 252 V CB 1.036 32.920 31.823 0.102 0.000 1.008 252 V HN 0.618 nan 8.190 nan 0.000 0.424 253 T N 1.957 116.559 114.554 0.080 0.000 2.897 253 T HA 0.610 4.959 4.350 -0.001 0.000 0.294 253 T C -0.384 174.328 174.700 0.019 0.000 1.004 253 T CA -0.465 61.643 62.100 0.014 0.000 1.106 253 T CB 1.303 70.073 68.868 -0.163 0.000 0.949 253 T HN 0.828 nan 8.240 nan 0.000 0.520 254 Q N 2.501 122.325 119.800 0.041 0.000 2.320 254 Q HA 0.362 4.701 4.340 -0.001 0.000 0.268 254 Q C -0.564 175.452 176.000 0.027 0.000 1.023 254 Q CA -0.602 55.220 55.803 0.032 0.000 0.744 254 Q CB 2.051 30.818 28.738 0.048 0.000 1.246 254 Q HN 0.686 nan 8.270 nan 0.000 0.462 255 V N 3.913 123.831 119.914 0.006 0.000 2.673 255 V HA 0.048 4.168 4.120 -0.001 0.000 0.303 255 V C 0.689 176.789 176.094 0.009 0.000 1.046 255 V CA 0.277 62.579 62.300 0.003 0.000 1.126 255 V CB 0.225 32.041 31.823 -0.011 0.000 0.934 255 V HN 0.572 nan 8.190 nan 0.000 0.487 256 L N 6.810 128.039 121.223 0.010 0.000 2.360 256 L HA 0.528 4.867 4.340 -0.001 0.000 0.271 256 L C -1.457 175.412 176.870 -0.002 0.000 1.057 256 L CA -1.466 53.378 54.840 0.006 0.000 0.803 256 L CB 1.296 43.358 42.059 0.006 0.000 1.207 256 L HN 0.579 nan 8.230 nan 0.000 0.445 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 257 P CB 0.000 31.697 31.700 -0.006 0.000 0.726