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 1zux_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSAIKPDMKI NLRMEGNVNG HHFVIDGDGT GKPFEGKQSM DLEVKEGGPL DATA SEQUENCE PFAFDILTTA FXXXNRVFAE YPDHIQDYFK QSFPKGYSWE RSLTFEDGGI DATA SEQUENCE CIARNDITME GDTFYNKVRF HGVNFPANGP VMQKKTLKWE PSTEKMYVRD DATA SEQUENCE GVLTGDITMA LLLEGNAHYR CDFRTTYKAK EKGVKLPGYH FVDHCIEILS DATA SEQUENCE HDKDYNKVKL YEHAVAHSGL PD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.370 176.300 0.117 0.000 1.140 1 M CA 0.000 55.404 55.300 0.173 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 S N -0.652 115.094 115.700 0.077 0.000 1.341 2 S HA 0.179 4.649 4.470 -0.001 0.000 0.249 2 S C 2.607 177.249 174.600 0.070 0.000 0.629 2 S CA 3.021 61.254 58.200 0.056 0.000 1.126 2 S CB -2.478 nan 63.200 nan 0.000 1.168 2 S HN 2.781 nan 8.310 nan 0.000 0.497 3 A N 0.973 123.849 122.820 0.093 0.000 1.855 3 A HA 0.601 4.920 4.320 -0.001 0.000 0.213 3 A C 1.079 178.704 177.584 0.068 0.000 1.195 3 A CA 1.343 53.434 52.037 0.089 0.000 0.610 3 A CB -0.158 18.916 19.000 0.122 0.000 0.837 3 A HN 1.027 nan 8.150 nan 0.000 0.444 4 I N 0.793 121.423 120.570 0.101 0.000 2.365 4 I HA 0.240 4.409 4.170 -0.001 0.000 0.291 4 I C -0.479 175.755 176.117 0.196 0.000 1.004 4 I CA -0.589 60.737 61.300 0.043 0.000 1.311 4 I CB 1.486 39.458 38.000 -0.047 0.000 1.401 4 I HN 0.046 nan 8.210 nan 0.000 0.491 5 K N 7.447 127.909 120.400 0.103 0.000 2.098 5 K HA 0.348 4.668 4.320 -0.001 0.000 0.261 5 K C -1.806 174.975 176.600 0.301 0.000 0.987 5 K CA -1.797 54.595 56.287 0.175 0.000 0.916 5 K CB 0.565 33.099 32.500 0.055 0.000 1.039 5 K HN 0.134 nan 8.250 nan 0.000 0.455 6 P HA -0.111 nan 4.420 nan 0.000 0.219 6 P C -0.799 176.649 177.300 0.246 0.000 1.146 6 P CA 1.296 64.614 63.100 0.363 0.000 0.808 6 P CB 0.367 32.171 31.700 0.173 0.000 0.779 7 D N -0.386 120.111 120.400 0.162 0.000 2.471 7 D HA 0.277 4.917 4.640 -0.001 0.000 0.245 7 D C -0.053 176.304 176.300 0.096 0.000 1.116 7 D CA -0.093 53.986 54.000 0.131 0.000 0.853 7 D CB 1.166 42.019 40.800 0.088 0.000 1.123 7 D HN -0.080 nan 8.370 nan 0.000 0.540 8 M N 1.240 120.925 119.600 0.141 0.000 2.602 8 M HA 0.371 4.850 4.480 -0.001 0.000 0.312 8 M C 0.083 176.445 176.300 0.103 0.000 1.181 8 M CA -0.824 54.520 55.300 0.074 0.000 0.910 8 M CB 2.294 34.952 32.600 0.096 0.000 1.723 8 M HN -0.074 nan 8.290 nan 0.000 0.459 9 K N 1.910 122.315 120.400 0.008 0.000 2.123 9 K HA 0.765 5.085 4.320 -0.001 0.000 0.248 9 K C -0.822 175.800 176.600 0.035 0.000 0.969 9 K CA -0.489 55.802 56.287 0.007 0.000 0.882 9 K CB 1.569 34.042 32.500 -0.044 0.000 1.080 9 K HN 0.649 nan 8.250 nan 0.000 0.441 10 I N 1.451 122.036 120.570 0.025 0.000 2.478 10 I HA 0.230 4.400 4.170 -0.001 0.000 0.287 10 I C -0.245 175.858 176.117 -0.023 0.000 1.042 10 I CA -0.678 60.656 61.300 0.056 0.000 1.067 10 I CB 1.857 39.914 38.000 0.095 0.000 1.233 10 I HN 0.384 nan 8.210 nan 0.000 0.431 11 N N 7.798 126.439 118.700 -0.099 0.000 2.321 11 N HA 0.712 5.451 4.740 -0.001 0.000 0.299 11 N C -1.864 173.681 175.510 0.059 0.000 1.048 11 N CA -0.383 52.636 53.050 -0.052 0.000 0.836 11 N CB 2.734 41.139 38.487 -0.138 0.000 1.269 11 N HN 0.666 nan 8.380 nan 0.000 0.486 12 L N 2.303 123.590 121.223 0.106 0.000 2.466 12 L HA 0.585 4.925 4.340 -0.001 0.000 0.258 12 L C -1.592 175.375 176.870 0.162 0.000 0.973 12 L CA -0.756 54.177 54.840 0.156 0.000 0.826 12 L CB 2.250 44.425 42.059 0.194 0.000 1.372 12 L HN 0.622 nan 8.230 nan 0.000 0.409 13 R N 4.731 125.334 120.500 0.172 0.000 2.533 13 R HA 0.591 4.931 4.340 -0.001 0.000 0.288 13 R C -1.786 174.615 176.300 0.169 0.000 1.039 13 R CA -0.632 55.566 56.100 0.163 0.000 0.909 13 R CB 1.942 32.317 30.300 0.126 0.000 1.195 13 R HN 0.819 nan 8.270 nan 0.000 0.438 14 M N 3.324 123.052 119.600 0.213 0.000 2.383 14 M HA 0.421 4.900 4.480 -0.001 0.000 0.325 14 M C -1.463 174.896 176.300 0.098 0.000 1.092 14 M CA -0.427 54.982 55.300 0.181 0.000 0.961 14 M CB 2.004 34.784 32.600 0.299 0.000 1.672 14 M HN 0.756 nan 8.290 nan 0.000 0.438 15 E N 2.922 123.113 120.200 -0.016 0.000 2.234 15 E HA 0.774 5.124 4.350 -0.001 0.000 0.266 15 E C -1.246 175.134 176.600 -0.367 0.000 0.877 15 E CA -0.652 55.655 56.400 -0.155 0.000 0.758 15 E CB 2.274 31.953 29.700 -0.035 0.000 1.170 15 E HN 0.943 nan 8.360 nan 0.000 0.415 16 G N 2.375 110.649 108.800 -0.877 0.000 2.606 16 G HA2 0.337 4.297 3.960 -0.001 0.000 0.300 16 G HA3 0.337 4.297 3.960 -0.001 0.000 0.300 16 G C -1.672 172.536 174.900 -1.153 0.000 1.360 16 G CA -0.616 43.842 45.100 -1.071 0.000 0.783 16 G HN 0.427 nan 8.290 nan 0.000 0.484 17 N N -0.568 117.803 118.700 -0.547 0.000 2.503 17 N HA 0.454 5.194 4.740 -0.001 0.000 0.287 17 N C -1.838 173.828 175.510 0.260 0.000 1.096 17 N CA -0.214 52.840 53.050 0.006 0.000 0.936 17 N CB 2.298 40.871 38.487 0.143 0.000 1.570 17 N HN 0.356 nan 8.380 nan 0.000 0.504 18 V N 3.824 123.975 119.914 0.396 0.000 2.444 18 V HA 0.357 4.477 4.120 -0.001 0.000 0.294 18 V C 0.332 176.558 176.094 0.221 0.000 1.022 18 V CA -0.643 61.766 62.300 0.182 0.000 0.850 18 V CB 1.144 32.705 31.823 -0.436 0.000 0.992 18 V HN 0.842 nan 8.190 nan 0.000 0.426 19 N N 3.835 122.666 118.700 0.219 0.000 2.721 19 N HA -0.219 4.520 4.740 -0.001 0.000 0.249 19 N C 1.104 176.740 175.510 0.210 0.000 1.072 19 N CA 1.883 55.056 53.050 0.205 0.000 0.710 19 N CB -0.913 37.697 38.487 0.206 0.000 0.993 19 N HN 1.476 nan 8.380 nan 0.000 0.547 20 G N -1.900 107.030 108.800 0.217 0.000 2.195 20 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.246 20 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.246 20 G C -0.130 174.926 174.900 0.260 0.000 0.984 20 G CA 0.421 45.642 45.100 0.202 0.000 0.633 20 G HN 0.803 nan 8.290 nan 0.000 0.525 21 H N 0.364 119.588 119.070 0.257 0.000 2.640 21 H HA 0.596 5.152 4.556 -0.001 0.000 0.297 21 H C 0.416 175.996 175.328 0.420 0.000 1.073 21 H CA -0.366 55.877 56.048 0.326 0.000 1.305 21 H CB 0.324 30.311 29.762 0.376 0.000 1.404 21 H HN 0.459 nan 8.280 nan 0.000 0.459 22 H N 5.120 124.165 119.070 -0.042 0.000 2.562 22 H HA 0.371 4.927 4.556 -0.000 0.000 0.352 22 H C -1.079 174.303 175.328 0.090 0.000 1.125 22 H CA -0.133 55.885 56.048 -0.050 0.000 1.379 22 H CB 0.204 29.910 29.762 -0.094 0.000 1.464 22 H HN 0.520 nan 8.280 nan 0.000 0.563 23 F N 1.161 120.687 119.950 -0.706 0.000 2.719 23 F HA 0.578 5.105 4.527 -0.001 0.000 0.309 23 F C -2.233 173.317 175.800 -0.417 0.000 1.138 23 F CA -1.183 56.551 58.000 -0.442 0.000 0.943 23 F CB 0.550 39.548 39.000 -0.004 0.000 1.304 23 F HN 0.339 nan 8.300 nan 0.000 0.445 24 V N 3.075 122.990 119.914 0.001 0.000 2.623 24 V HA 0.599 4.718 4.120 -0.001 0.000 0.304 24 V C -0.639 175.577 176.094 0.203 0.000 1.054 24 V CA -0.652 61.682 62.300 0.056 0.000 0.882 24 V CB 1.884 33.727 31.823 0.033 0.000 1.002 24 V HN 0.757 nan 8.190 nan 0.000 0.424 25 I N 3.434 124.159 120.570 0.258 0.000 2.499 25 I HA 0.494 4.664 4.170 -0.001 0.000 0.288 25 I C -1.136 175.104 176.117 0.205 0.000 1.048 25 I CA -0.515 60.942 61.300 0.261 0.000 1.062 25 I CB 2.302 40.540 38.000 0.397 0.000 1.238 25 I HN 0.478 nan 8.210 nan 0.000 0.426 26 D N 4.189 124.664 120.400 0.125 0.000 2.181 26 D HA 0.676 5.315 4.640 -0.001 0.000 0.248 26 D C -0.061 176.261 176.300 0.036 0.000 1.020 26 D CA -0.036 54.020 54.000 0.094 0.000 0.891 26 D CB 2.373 43.218 40.800 0.076 0.000 1.187 26 D HN 0.721 nan 8.370 nan 0.000 0.443 27 G N 0.480 109.304 108.800 0.041 0.000 2.682 27 G HA2 0.577 4.537 3.960 -0.001 0.000 0.300 27 G HA3 0.577 4.537 3.960 -0.001 0.000 0.300 27 G C -1.497 173.412 174.900 0.015 0.000 1.391 27 G CA -0.698 44.396 45.100 -0.010 0.000 0.990 27 G HN 0.307 nan 8.290 nan 0.000 0.501 28 D N -0.245 120.152 120.400 -0.006 0.000 2.855 28 D HA 0.636 5.276 4.640 -0.001 0.000 0.241 28 D C 0.329 176.622 176.300 -0.011 0.000 1.277 28 D CA -0.055 53.944 54.000 -0.001 0.000 0.918 28 D CB 2.176 42.978 40.800 0.003 0.000 1.462 28 D HN 0.716 nan 8.370 nan 0.000 0.559 29 G N 0.281 109.075 108.800 -0.011 0.000 2.782 29 G HA2 0.796 4.756 3.960 -0.001 0.000 0.304 29 G HA3 0.796 4.756 3.960 -0.001 0.000 0.304 29 G C -1.128 173.761 174.900 -0.018 0.000 1.315 29 G CA -0.687 44.400 45.100 -0.021 0.000 0.791 29 G HN 0.515 nan 8.290 nan 0.000 0.519 30 T N -3.521 111.013 114.554 -0.034 0.000 2.843 30 T HA 0.857 5.206 4.350 -0.001 0.000 0.302 30 T C -0.211 174.449 174.700 -0.066 0.000 1.232 30 T CA -0.037 62.059 62.100 -0.008 0.000 1.009 30 T CB 1.920 70.802 68.868 0.022 0.000 1.254 30 T HN 2.110 nan 8.240 nan 0.000 0.504 31 G N 0.283 109.098 108.800 0.026 0.000 2.576 31 G HA2 0.585 4.545 3.960 -0.001 0.000 0.290 31 G HA3 0.585 4.545 3.960 -0.001 0.000 0.290 31 G C -2.001 173.109 174.900 0.351 0.000 1.442 31 G CA -1.120 43.999 45.100 0.031 0.000 0.792 31 G HN 0.748 nan 8.290 nan 0.000 0.491 32 K N 2.230 122.846 120.400 0.361 0.000 2.478 32 K HA 0.289 4.609 4.320 -0.001 0.000 0.236 32 K C -1.727 175.082 176.600 0.349 0.000 1.021 32 K CA -1.835 54.652 56.287 0.332 0.000 1.010 32 K CB 2.882 35.521 32.500 0.232 0.000 1.331 32 K HN 0.209 nan 8.250 nan 0.000 0.470 33 P HA -0.226 nan 4.420 nan 0.000 0.215 33 P C 0.868 178.049 177.300 -0.198 0.000 1.163 33 P CA 1.620 64.576 63.100 -0.239 0.000 0.894 33 P CB 0.017 31.313 31.700 -0.673 0.000 0.791 34 F N 0.217 120.217 119.950 0.084 0.000 2.546 34 F HA -0.049 4.477 4.527 -0.000 0.000 0.298 34 F C 2.192 178.059 175.800 0.112 0.000 1.120 34 F CA 1.016 59.069 58.000 0.088 0.000 1.456 34 F CB -0.794 38.246 39.000 0.067 0.000 1.088 34 F HN 0.024 nan 8.300 nan 0.000 0.572 35 E N -0.598 119.758 120.200 0.259 0.000 2.498 35 E HA 0.187 4.537 4.350 -0.001 0.000 0.203 35 E C 1.458 178.189 176.600 0.218 0.000 1.013 35 E CA 0.311 56.840 56.400 0.214 0.000 0.927 35 E CB 0.366 30.171 29.700 0.176 0.000 1.012 35 E HN 0.284 nan 8.360 nan 0.000 0.482 36 G N 2.681 111.610 108.800 0.215 0.000 2.295 36 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.287 36 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.287 36 G C -0.241 174.811 174.900 0.254 0.000 1.055 36 G CA 0.679 45.918 45.100 0.232 0.000 0.922 36 G HN 0.120 nan 8.290 nan 0.000 0.503 37 K N -0.192 120.335 120.400 0.213 0.000 2.427 37 K HA 0.628 4.948 4.320 -0.001 0.000 0.252 37 K C -0.001 176.572 176.600 -0.045 0.000 0.931 37 K CA -0.778 55.536 56.287 0.045 0.000 0.793 37 K CB 1.971 34.513 32.500 0.071 0.000 1.211 37 K HN 0.572 nan 8.250 nan 0.000 0.426 38 Q N 0.005 119.635 119.800 -0.284 0.000 2.482 38 Q HA 0.624 4.964 4.340 -0.001 0.000 0.286 38 Q C -1.519 174.349 176.000 -0.220 0.000 1.007 38 Q CA -0.944 54.623 55.803 -0.393 0.000 0.801 38 Q CB 2.342 30.540 28.738 -0.899 0.000 1.455 38 Q HN 0.398 nan 8.270 nan 0.000 0.398 39 S N 1.399 117.037 115.700 -0.103 0.000 2.546 39 S HA 0.815 5.284 4.470 -0.001 0.000 0.274 39 S C -1.536 173.053 174.600 -0.018 0.000 1.121 39 S CA -0.696 57.528 58.200 0.041 0.000 0.887 39 S CB 1.726 65.017 63.200 0.152 0.000 1.094 39 S HN 0.703 nan 8.310 nan 0.000 0.474 40 M N 2.939 122.543 119.600 0.006 0.000 2.421 40 M HA 0.469 4.948 4.480 -0.001 0.000 0.287 40 M C -2.181 174.102 176.300 -0.028 0.000 1.183 40 M CA -0.456 54.832 55.300 -0.020 0.000 0.916 40 M CB 1.921 34.504 32.600 -0.029 0.000 1.701 40 M HN 0.519 nan 8.290 nan 0.000 0.470 41 D N 5.044 125.420 120.400 -0.041 0.000 2.280 41 D HA 0.510 5.149 4.640 -0.001 0.000 0.236 41 D C -1.027 175.223 176.300 -0.084 0.000 1.082 41 D CA -0.044 53.923 54.000 -0.054 0.000 0.834 41 D CB 1.601 42.378 40.800 -0.038 0.000 1.100 41 D HN 0.523 nan 8.370 nan 0.000 0.486 42 L N 1.546 122.698 121.223 -0.119 0.000 2.331 42 L HA 0.485 4.825 4.340 -0.001 0.000 0.275 42 L C 0.296 177.121 176.870 -0.076 0.000 1.022 42 L CA -0.606 54.146 54.840 -0.147 0.000 0.812 42 L CB 1.917 43.822 42.059 -0.257 0.000 1.257 42 L HN 0.228 nan 8.230 nan 0.000 0.435 43 E N 1.373 121.559 120.200 -0.023 0.000 2.278 43 E HA 0.336 4.686 4.350 -0.001 0.000 0.272 43 E C -1.601 175.039 176.600 0.066 0.000 0.890 43 E CA -0.675 55.730 56.400 0.008 0.000 0.770 43 E CB 2.538 32.241 29.700 0.004 0.000 1.212 43 E HN 0.291 nan 8.360 nan 0.000 0.415 44 V N 6.046 126.010 119.914 0.083 0.000 2.415 44 V HA 0.049 4.169 4.120 -0.001 0.000 0.267 44 V C 1.073 177.223 176.094 0.093 0.000 1.042 44 V CA 0.016 62.390 62.300 0.122 0.000 1.000 44 V CB 0.826 32.720 31.823 0.119 0.000 1.015 44 V HN 0.632 nan 8.190 nan 0.000 0.478 45 K N 3.143 123.604 120.400 0.103 0.000 2.166 45 K HA 0.207 4.526 4.320 -0.001 0.000 0.201 45 K C 0.441 177.092 176.600 0.085 0.000 1.052 45 K CA 0.723 57.059 56.287 0.083 0.000 0.969 45 K CB 0.493 33.042 32.500 0.082 0.000 0.761 45 K HN 0.724 nan 8.250 nan 0.000 0.459 46 E N -1.166 119.092 120.200 0.096 0.000 2.314 46 E HA 0.448 4.798 4.350 -0.001 0.000 0.272 46 E C -0.164 176.500 176.600 0.107 0.000 0.884 46 E CA -0.266 56.188 56.400 0.091 0.000 0.753 46 E CB 2.102 31.855 29.700 0.088 0.000 1.213 46 E HN 0.181 nan 8.360 nan 0.000 0.432 47 G N 1.750 110.623 108.800 0.122 0.000 2.176 47 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.232 47 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.232 47 G C 0.510 175.585 174.900 0.291 0.000 0.986 47 G CA -0.325 44.893 45.100 0.197 0.000 0.643 47 G HN 0.771 nan 8.290 nan 0.000 0.522 48 G N 1.037 109.931 108.800 0.157 0.000 2.483 48 G HA2 0.583 4.542 3.960 -0.001 0.000 0.248 48 G HA3 0.583 4.542 3.960 -0.001 0.000 0.248 48 G C -1.248 173.701 174.900 0.081 0.000 1.248 48 G CA -0.081 45.074 45.100 0.092 0.000 0.838 48 G HN 0.377 nan 8.290 nan 0.000 0.566 49 P HA 0.280 nan 4.420 nan 0.000 0.285 49 P C -0.019 177.200 177.300 -0.136 0.000 1.259 49 P CA -0.533 62.546 63.100 -0.035 0.000 0.794 49 P CB 1.484 33.161 31.700 -0.039 0.000 0.940 50 L N 5.420 126.491 121.223 -0.254 0.000 2.499 50 L HA 0.056 4.395 4.340 -0.001 0.000 0.273 50 L C -0.746 175.745 176.870 -0.630 0.000 1.195 50 L CA -1.071 53.406 54.840 -0.605 0.000 0.882 50 L CB 0.085 41.577 42.059 -0.945 0.000 1.133 50 L HN 0.335 nan 8.230 nan 0.000 0.483 51 P HA 0.005 nan 4.420 nan 0.000 0.249 51 P C -0.452 176.690 177.300 -0.263 0.000 1.229 51 P CA 0.419 63.290 63.100 -0.381 0.000 0.788 51 P CB 0.025 31.536 31.700 -0.316 0.000 1.072 52 F N -1.605 118.159 119.950 -0.310 0.000 2.611 52 F HA 0.810 5.336 4.527 -0.000 0.000 0.324 52 F C -0.330 175.251 175.800 -0.366 0.000 1.061 52 F CA -2.450 55.344 58.000 -0.342 0.000 0.954 52 F CB 0.320 39.090 39.000 -0.384 0.000 1.301 52 F HN -0.214 nan 8.300 nan 0.000 0.482 53 A N 1.685 124.417 122.820 -0.147 0.000 2.545 53 A HA 0.125 4.445 4.320 -0.001 0.000 0.253 53 A C 0.618 178.105 177.584 -0.163 0.000 1.074 53 A CA -0.186 51.699 52.037 -0.252 0.000 0.760 53 A CB -0.819 18.032 19.000 -0.247 0.000 1.005 53 A HN 0.925 nan 8.150 nan 0.000 0.506 54 F N 1.867 121.512 119.950 -0.508 0.000 2.202 54 F HA -0.191 4.336 4.527 -0.000 0.000 0.301 54 F C 1.672 177.423 175.800 -0.080 0.000 1.082 54 F CA 2.338 60.139 58.000 -0.331 0.000 1.313 54 F CB 0.110 38.848 39.000 -0.438 0.000 1.024 54 F HN 0.721 nan 8.300 nan 0.000 0.495 55 D N 0.758 121.186 120.400 0.046 0.000 2.190 55 D HA -0.243 4.396 4.640 -0.001 0.000 0.200 55 D C 2.300 178.770 176.300 0.283 0.000 0.992 55 D CA 1.925 55.997 54.000 0.120 0.000 0.854 55 D CB -0.596 40.108 40.800 -0.159 0.000 0.936 55 D HN 0.573 nan 8.370 nan 0.000 0.462 56 I N -1.934 118.729 120.570 0.155 0.000 2.567 56 I HA -0.183 3.986 4.170 -0.001 0.000 0.257 56 I C 1.912 178.201 176.117 0.286 0.000 1.184 56 I CA 1.065 62.609 61.300 0.407 0.000 1.451 56 I CB -0.326 37.791 38.000 0.194 0.000 1.089 56 I HN -0.081 nan 8.210 nan 0.000 0.441 57 L N 1.224 122.351 121.223 -0.160 0.000 2.307 57 L HA -0.012 4.328 4.340 -0.001 0.000 0.211 57 L C 2.876 179.563 176.870 -0.305 0.000 1.099 57 L CA 1.107 55.597 54.840 -0.583 0.000 0.816 57 L CB -0.988 40.519 42.059 -0.920 0.000 0.952 57 L HN 0.396 nan 8.230 nan 0.000 0.455 58 T N -2.501 112.135 114.554 0.136 0.000 2.685 58 T HA -0.290 4.060 4.350 -0.001 0.000 0.268 58 T C 1.864 176.708 174.700 0.240 0.000 1.034 58 T CA 2.138 64.472 62.100 0.390 0.000 1.149 58 T CB -1.112 68.076 68.868 0.533 0.000 0.860 58 T HN 0.480 nan 8.240 nan 0.000 0.449 59 T N -0.504 114.125 114.554 0.125 0.000 3.072 59 T HA 0.372 4.722 4.350 -0.001 0.000 0.266 59 T C 2.115 176.835 174.700 0.033 0.000 1.127 59 T CA 0.745 62.853 62.100 0.014 0.000 1.107 59 T CB -0.560 68.264 68.868 -0.072 0.000 0.910 59 T HN 0.584 nan 8.240 nan 0.000 0.513 60 A N 0.319 123.157 122.820 0.030 0.000 2.016 60 A HA 0.389 4.709 4.320 -0.001 0.000 0.217 60 A C 0.758 178.419 177.584 0.128 0.000 1.162 60 A CA -0.050 52.084 52.037 0.162 0.000 0.662 60 A CB -0.499 18.538 19.000 0.061 0.000 0.812 60 A HN 0.556 nan 8.150 nan 0.000 0.450 66 R N 2.081 122.503 120.500 -0.130 0.000 2.357 66 R HA 0.174 4.514 4.340 -0.001 0.000 0.202 66 R C 1.072 177.103 176.300 -0.447 0.000 1.047 66 R CA 0.638 56.401 56.100 -0.562 0.000 1.034 66 R CB -0.448 28.846 30.300 -1.676 0.000 0.875 66 R HN 0.481 nan 8.270 nan 0.000 0.473 67 V N -0.165 119.593 119.914 -0.260 0.000 2.515 67 V HA -0.124 3.996 4.120 -0.001 0.000 0.250 67 V C 0.529 176.345 176.094 -0.463 0.000 1.058 67 V CA 1.177 63.265 62.300 -0.353 0.000 1.064 67 V CB -0.410 31.020 31.823 -0.654 0.000 0.675 67 V HN 0.153 nan 8.190 nan 0.000 0.461 68 F N 1.022 120.906 119.950 -0.111 0.000 2.626 68 F HA 0.596 5.123 4.527 -0.001 0.000 0.353 68 F C 0.393 176.172 175.800 -0.035 0.000 1.230 68 F CA 0.175 58.139 58.000 -0.059 0.000 1.298 68 F CB -0.084 38.891 39.000 -0.041 0.000 1.670 68 F HN 0.053 nan 8.300 nan 0.000 0.633 69 A N 1.378 124.247 122.820 0.082 0.000 2.517 69 A HA 0.389 4.709 4.320 -0.001 0.000 0.297 69 A C -0.783 176.874 177.584 0.122 0.000 1.050 69 A CA -0.797 51.281 52.037 0.068 0.000 0.694 69 A CB 0.987 20.005 19.000 0.031 0.000 1.277 69 A HN 0.400 nan 8.150 nan 0.000 0.400 70 E N 2.178 122.423 120.200 0.075 0.000 2.003 70 E HA 0.303 4.652 4.350 -0.001 0.000 0.279 70 E C -1.404 175.217 176.600 0.034 0.000 1.132 70 E CA 0.013 56.479 56.400 0.111 0.000 0.888 70 E CB 0.199 29.975 29.700 0.127 0.000 1.056 70 E HN 0.527 nan 8.360 nan 0.000 0.399 71 Y N 4.696 125.012 120.300 0.025 0.000 2.313 71 Y HA 0.270 4.820 4.550 -0.001 0.000 0.332 71 Y C -1.795 174.090 175.900 -0.025 0.000 1.071 71 Y CA -2.007 56.080 58.100 -0.021 0.000 1.169 71 Y CB 1.043 39.477 38.460 -0.042 0.000 1.192 71 Y HN 0.553 nan 8.280 nan 0.000 0.487 72 P HA 0.114 nan 4.420 nan 0.000 0.276 72 P C -0.032 177.235 177.300 -0.055 0.000 1.252 72 P CA -0.269 62.801 63.100 -0.050 0.000 0.802 72 P CB 0.968 32.524 31.700 -0.239 0.000 1.035 73 D N -0.514 119.918 120.400 0.054 0.000 2.178 73 D HA -0.160 4.480 4.640 -0.001 0.000 0.201 73 D C 1.459 177.796 176.300 0.061 0.000 0.980 73 D CA 1.531 55.574 54.000 0.073 0.000 0.842 73 D CB -0.595 40.271 40.800 0.110 0.000 0.948 73 D HN 0.651 nan 8.370 nan 0.000 0.472 74 H N -1.283 117.822 119.070 0.058 0.000 2.556 74 H HA 0.249 4.805 4.556 -0.001 0.000 0.268 74 H C 0.343 175.693 175.328 0.037 0.000 0.996 74 H CA 0.081 56.156 56.048 0.045 0.000 1.157 74 H CB -0.150 29.641 29.762 0.048 0.000 1.355 74 H HN 0.054 nan 8.280 nan 0.000 0.597 75 I N 1.771 122.186 120.570 -0.259 0.000 2.406 75 I HA 0.112 4.281 4.170 -0.001 0.000 0.290 75 I C -0.411 175.651 176.117 -0.092 0.000 0.999 75 I CA -1.474 59.716 61.300 -0.182 0.000 1.124 75 I CB 1.809 39.638 38.000 -0.284 0.000 1.289 75 I HN 0.103 nan 8.210 nan 0.000 0.441 76 Q N 5.200 124.926 119.800 -0.123 0.000 2.274 76 Q HA -0.052 4.287 4.340 -0.001 0.000 0.280 76 Q C -0.443 175.366 176.000 -0.319 0.000 1.047 76 Q CA 0.585 56.297 55.803 -0.152 0.000 0.907 76 Q CB 0.474 29.144 28.738 -0.113 0.000 1.171 76 Q HN 0.422 nan 8.270 nan 0.000 0.381 77 D N 4.106 124.265 120.400 -0.401 0.000 2.500 77 D HA -0.015 4.625 4.640 -0.001 0.000 0.219 77 D C -0.101 175.878 176.300 -0.536 0.000 1.137 77 D CA -0.220 53.320 54.000 -0.766 0.000 0.946 77 D CB -0.013 40.461 40.800 -0.544 0.000 1.022 77 D HN 0.793 nan 8.370 nan 0.000 0.518 78 Y N 3.361 123.195 120.300 -0.776 0.000 2.274 78 Y HA -0.208 4.342 4.550 -0.001 0.000 0.290 78 Y C 1.078 176.453 175.900 -0.876 0.000 1.145 78 Y CA 1.655 59.274 58.100 -0.802 0.000 1.203 78 Y CB -0.100 37.770 38.460 -0.982 0.000 0.984 78 Y HN 0.311 nan 8.280 nan 0.000 0.533 79 F N -0.089 119.603 119.950 -0.431 0.000 2.149 79 F HA -0.059 4.467 4.527 -0.001 0.000 0.294 79 F C 2.270 177.944 175.800 -0.211 0.000 1.095 79 F CA 1.325 59.039 58.000 -0.476 0.000 1.276 79 F CB -0.526 38.208 39.000 -0.445 0.000 1.023 79 F HN -0.243 nan 8.300 nan 0.000 0.480 80 K N -0.064 120.302 120.400 -0.057 0.000 2.211 80 K HA -0.129 4.191 4.320 -0.001 0.000 0.203 80 K C 1.826 178.456 176.600 0.049 0.000 1.050 80 K CA 0.808 57.102 56.287 0.011 0.000 0.945 80 K CB -0.199 32.236 32.500 -0.108 0.000 0.732 80 K HN 0.217 nan 8.250 nan 0.000 0.451 81 Q N 0.077 119.803 119.800 -0.123 0.000 2.472 81 Q HA 0.036 4.375 4.340 -0.001 0.000 0.208 81 Q C 1.382 177.260 176.000 -0.204 0.000 0.958 81 Q CA 0.701 56.415 55.803 -0.149 0.000 0.932 81 Q CB 0.456 29.059 28.738 -0.224 0.000 1.007 81 Q HN 0.134 nan 8.270 nan 0.000 0.508 82 S N -0.110 115.439 115.700 -0.252 0.000 2.558 82 S HA 0.118 4.587 4.470 -0.001 0.000 0.217 82 S C 0.149 174.527 174.600 -0.370 0.000 0.975 82 S CA 0.066 58.031 58.200 -0.391 0.000 0.912 82 S CB 0.114 62.984 63.200 -0.551 0.000 0.776 82 S HN 0.146 nan 8.310 nan 0.000 0.526 83 F N 1.650 121.604 119.950 0.008 0.000 2.450 83 F HA 0.378 4.905 4.527 -0.001 0.000 0.328 83 F C -1.051 174.772 175.800 0.038 0.000 1.068 83 F CA -2.138 55.909 58.000 0.078 0.000 1.007 83 F CB 0.219 39.316 39.000 0.163 0.000 1.251 83 F HN -0.164 nan 8.300 nan 0.000 0.492 84 P HA -0.156 nan 4.420 nan 0.000 0.220 84 P C 1.019 178.435 177.300 0.193 0.000 1.148 84 P CA 1.304 64.573 63.100 0.281 0.000 0.803 84 P CB 0.282 32.079 31.700 0.161 0.000 0.782 85 K N 0.036 120.452 120.400 0.027 0.000 2.044 85 K HA -0.020 4.300 4.320 -0.001 0.000 0.210 85 K C 1.631 178.142 176.600 -0.149 0.000 1.049 85 K CA 1.612 57.872 56.287 -0.045 0.000 0.927 85 K CB -1.136 31.318 32.500 -0.077 0.000 0.713 85 K HN 0.423 nan 8.250 nan 0.000 0.443 86 G N -0.031 108.462 108.800 -0.511 0.000 2.483 86 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.521 86 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.521 86 G C -1.004 173.666 174.900 -0.383 0.000 1.278 86 G CA -0.217 44.362 45.100 -0.868 0.000 0.965 86 G HN 0.309 nan 8.290 nan 0.000 0.504 87 Y N -2.267 117.822 120.300 -0.351 0.000 2.764 87 Y HA 0.870 5.420 4.550 -0.001 0.000 0.331 87 Y C -0.146 175.775 175.900 0.035 0.000 1.280 87 Y CA -0.422 57.615 58.100 -0.104 0.000 1.065 87 Y CB 0.894 39.338 38.460 -0.026 0.000 1.319 87 Y HN 2.055 nan 8.280 nan 0.000 0.453 88 S N 0.646 116.352 115.700 0.010 0.000 2.588 88 S HA 0.822 5.292 4.470 -0.001 0.000 0.275 88 S C -1.669 173.046 174.600 0.191 0.000 1.130 88 S CA -0.647 57.465 58.200 -0.148 0.000 0.855 88 S CB 2.086 65.209 63.200 -0.129 0.000 1.116 88 S HN 1.495 nan 8.310 nan 0.000 0.472 89 W N 0.242 121.559 121.300 0.029 0.000 3.031 89 W HA 0.792 5.452 4.660 -0.001 0.000 0.337 89 W C -1.370 175.096 176.519 -0.089 0.000 1.187 89 W CA -0.780 56.572 57.345 0.011 0.000 1.166 89 W CB 0.871 30.349 29.460 0.030 0.000 1.437 89 W HN 0.757 nan 8.180 nan 0.000 0.551 90 E N 1.476 121.860 120.200 0.307 0.000 2.343 90 E HA 0.627 4.977 4.350 -0.001 0.000 0.270 90 E C -1.278 175.440 176.600 0.197 0.000 0.895 90 E CA -1.171 55.335 56.400 0.177 0.000 0.767 90 E CB 3.692 33.400 29.700 0.012 0.000 1.248 90 E HN 0.403 nan 8.360 nan 0.000 0.440 91 R N 0.689 121.257 120.500 0.113 0.000 2.643 91 R HA 0.382 4.722 4.340 -0.001 0.000 0.269 91 R C -1.684 174.504 176.300 -0.186 0.000 1.037 91 R CA -0.458 55.583 56.100 -0.099 0.000 0.894 91 R CB 1.787 31.964 30.300 -0.205 0.000 1.238 91 R HN 0.663 nan 8.270 nan 0.000 0.459 92 S N 3.288 118.838 115.700 -0.250 0.000 2.500 92 S HA 0.626 5.096 4.470 -0.001 0.000 0.301 92 S C -1.036 173.358 174.600 -0.343 0.000 1.092 92 S CA -0.866 57.191 58.200 -0.239 0.000 1.030 92 S CB 1.600 64.707 63.200 -0.154 0.000 1.031 92 S HN 0.335 nan 8.310 nan 0.000 0.483 93 L N 2.633 123.658 121.223 -0.331 0.000 2.345 93 L HA 0.445 4.785 4.340 -0.001 0.000 0.274 93 L C -0.112 176.606 176.870 -0.254 0.000 0.999 93 L CA -0.196 54.411 54.840 -0.389 0.000 0.849 93 L CB 1.534 43.368 42.059 -0.375 0.000 1.220 93 L HN 0.775 nan 8.230 nan 0.000 0.422 94 T N 3.431 117.847 114.554 -0.231 0.000 2.832 94 T HA 0.504 4.853 4.350 -0.001 0.000 0.313 94 T C -0.032 174.557 174.700 -0.184 0.000 1.035 94 T CA -0.209 61.814 62.100 -0.129 0.000 0.950 94 T CB -0.195 68.630 68.868 -0.073 0.000 0.984 94 T HN 0.009 nan 8.240 nan 0.000 0.486 95 F N 2.097 122.042 119.950 -0.009 0.000 2.382 95 F HA 0.211 4.738 4.527 -0.001 0.000 0.331 95 F C 1.962 177.736 175.800 -0.043 0.000 1.121 95 F CA -1.029 56.931 58.000 -0.067 0.000 1.183 95 F CB 0.736 39.742 39.000 0.011 0.000 1.207 95 F HN 0.623 nan 8.300 nan 0.000 0.555 96 E N -0.149 120.104 120.200 0.089 0.000 2.333 96 E HA -0.202 4.148 4.350 -0.001 0.000 0.198 96 E C 0.386 177.105 176.600 0.199 0.000 1.007 96 E CA 1.371 57.846 56.400 0.125 0.000 0.845 96 E CB -0.425 29.343 29.700 0.114 0.000 0.766 96 E HN 0.675 nan 8.360 nan 0.000 0.507 97 D N -0.514 120.076 120.400 0.317 0.000 2.388 97 D HA 0.147 4.787 4.640 -0.001 0.000 0.221 97 D C 1.227 177.619 176.300 0.154 0.000 1.133 97 D CA 0.209 54.361 54.000 0.253 0.000 0.831 97 D CB 0.494 41.484 40.800 0.317 0.000 0.962 97 D HN 0.303 nan 8.370 nan 0.000 0.502 98 G N -0.591 108.277 108.800 0.114 0.000 2.234 98 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.235 98 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.235 98 G C 0.728 175.583 174.900 -0.075 0.000 0.997 98 G CA -0.133 44.982 45.100 0.025 0.000 0.623 98 G HN 0.785 nan 8.290 nan 0.000 0.514 99 G N 0.145 108.864 108.800 -0.134 0.000 2.340 99 G HA2 0.495 4.455 3.960 -0.001 0.000 0.245 99 G HA3 0.495 4.455 3.960 -0.001 0.000 0.245 99 G C -0.203 174.501 174.900 -0.327 0.000 1.294 99 G CA 0.211 44.870 45.100 -0.734 0.000 0.896 99 G HN 0.773 nan 8.290 nan 0.000 0.522 100 I N 1.024 121.348 120.570 -0.410 0.000 2.569 100 I HA 0.291 4.460 4.170 -0.001 0.000 0.290 100 I C -0.512 175.558 176.117 -0.079 0.000 1.088 100 I CA -0.636 60.608 61.300 -0.094 0.000 1.047 100 I CB 2.366 40.309 38.000 -0.095 0.000 1.237 100 I HN 0.386 nan 8.210 nan 0.000 0.421 101 C N 6.245 125.552 119.300 0.012 0.000 2.707 101 C HA 0.745 5.205 4.460 -0.001 0.000 0.313 101 C C -0.293 174.531 174.990 -0.278 0.000 1.209 101 C CA -0.688 58.239 59.018 -0.152 0.000 1.635 101 C CB 1.643 29.267 27.740 -0.194 0.000 2.206 101 C HN 0.655 nan 8.230 nan 0.000 0.485 102 I N 0.075 120.428 120.570 -0.361 0.000 2.730 102 I HA 0.982 5.152 4.170 -0.001 0.000 0.298 102 I C -0.476 175.431 176.117 -0.350 0.000 1.089 102 I CA -0.463 60.671 61.300 -0.277 0.000 1.041 102 I CB 1.934 39.841 38.000 -0.155 0.000 1.235 102 I HN 0.750 nan 8.210 nan 0.000 0.423 103 A N 4.504 127.206 122.820 -0.196 0.000 2.594 103 A HA 0.967 5.287 4.320 -0.001 0.000 0.291 103 A C -1.127 176.427 177.584 -0.050 0.000 1.105 103 A CA -0.892 51.090 52.037 -0.092 0.000 0.694 103 A CB 2.094 21.132 19.000 0.063 0.000 1.291 103 A HN 1.006 nan 8.150 nan 0.000 0.410 104 R N 0.539 120.874 120.500 -0.274 0.000 2.680 104 R HA 0.737 5.077 4.340 -0.001 0.000 0.269 104 R C -1.946 173.811 176.300 -0.906 0.000 1.026 104 R CA -0.836 54.917 56.100 -0.578 0.000 0.889 104 R CB 1.593 31.719 30.300 -0.290 0.000 1.241 104 R HN 0.582 nan 8.270 nan 0.000 0.463 105 N N 0.892 118.819 118.700 -1.288 0.000 2.478 105 N HA 0.234 4.973 4.740 -0.001 0.000 0.291 105 N C -1.893 173.207 175.510 -0.683 0.000 1.090 105 N CA -0.515 51.940 53.050 -0.993 0.000 0.911 105 N CB 2.093 39.812 38.487 -1.280 0.000 1.546 105 N HN 0.628 nan 8.380 nan 0.000 0.500 106 D N 3.647 123.828 120.400 -0.365 0.000 2.373 106 D HA 0.364 5.003 4.640 -0.001 0.000 0.227 106 D C 0.115 176.317 176.300 -0.163 0.000 1.091 106 D CA -0.030 53.826 54.000 -0.241 0.000 0.840 106 D CB 1.338 42.054 40.800 -0.139 0.000 1.060 106 D HN 0.469 nan 8.370 nan 0.000 0.502 107 I N 1.982 122.428 120.570 -0.208 0.000 2.336 107 I HA 0.234 4.403 4.170 -0.001 0.000 0.292 107 I C 0.839 177.042 176.117 0.142 0.000 0.991 107 I CA -0.403 60.877 61.300 -0.032 0.000 1.227 107 I CB 1.570 39.488 38.000 -0.137 0.000 1.366 107 I HN 0.233 nan 8.210 nan 0.000 0.466 108 T N 3.239 117.993 114.554 0.334 0.000 2.888 108 T HA 0.748 5.098 4.350 -0.001 0.000 0.288 108 T C -0.566 174.528 174.700 0.657 0.000 1.063 108 T CA -0.937 61.406 62.100 0.406 0.000 1.010 108 T CB 2.512 71.526 68.868 0.243 0.000 1.214 108 T HN 0.583 nan 8.240 nan 0.000 0.533 109 M N 0.867 120.801 119.600 0.558 0.000 2.433 109 M HA 0.537 5.016 4.480 -0.001 0.000 0.290 109 M C -2.061 174.421 176.300 0.304 0.000 1.173 109 M CA -0.446 55.125 55.300 0.451 0.000 0.905 109 M CB 2.192 35.025 32.600 0.389 0.000 1.692 109 M HN 0.684 nan 8.290 nan 0.000 0.462 110 E N 3.022 123.400 120.200 0.297 0.000 2.302 110 E HA 0.504 4.854 4.350 -0.001 0.000 0.263 110 E C 0.158 176.838 176.600 0.134 0.000 0.897 110 E CA 0.495 57.015 56.400 0.200 0.000 0.809 110 E CB 1.701 31.514 29.700 0.189 0.000 1.270 110 E HN 1.013 nan 8.360 nan 0.000 0.410 111 G N 4.604 113.438 108.800 0.057 0.000 2.565 111 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.295 111 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.295 111 G C 0.232 175.097 174.900 -0.058 0.000 1.165 111 G CA 0.588 45.697 45.100 0.014 0.000 0.977 111 G HN 0.611 nan 8.290 nan 0.000 0.546 112 D N 0.815 121.174 120.400 -0.068 0.000 2.491 112 D HA 0.410 5.050 4.640 -0.001 0.000 0.228 112 D C 0.476 176.649 176.300 -0.211 0.000 1.183 112 D CA 0.713 54.629 54.000 -0.141 0.000 0.827 112 D CB -0.015 40.743 40.800 -0.069 0.000 0.989 112 D HN 0.482 nan 8.370 nan 0.000 0.494 113 T N 0.281 114.698 114.554 -0.229 0.000 2.886 113 T HA 0.410 4.760 4.350 -0.001 0.000 0.292 113 T C -0.851 173.622 174.700 -0.378 0.000 1.012 113 T CA -0.568 61.350 62.100 -0.304 0.000 0.982 113 T CB 1.068 69.768 68.868 -0.281 0.000 1.018 113 T HN -0.125 nan 8.240 nan 0.000 0.451 114 F N 2.268 122.097 119.950 -0.201 0.000 2.404 114 F HA 0.559 5.085 4.527 -0.001 0.000 0.339 114 F C -0.239 175.397 175.800 -0.273 0.000 1.105 114 F CA -0.996 56.956 58.000 -0.081 0.000 1.087 114 F CB 0.760 39.786 39.000 0.043 0.000 1.143 114 F HN 0.482 nan 8.300 nan 0.000 0.491 115 Y N 1.952 122.449 120.300 0.327 0.000 2.377 115 Y HA 0.406 4.956 4.550 -0.001 0.000 0.339 115 Y C 0.030 176.034 175.900 0.175 0.000 1.011 115 Y CA -0.951 57.272 58.100 0.205 0.000 1.093 115 Y CB 1.316 39.862 38.460 0.144 0.000 1.201 115 Y HN 0.446 nan 8.280 nan 0.000 0.455 116 N N 3.109 121.953 118.700 0.240 0.000 2.448 116 N HA 0.167 4.906 4.740 -0.001 0.000 0.279 116 N C -1.292 174.281 175.510 0.105 0.000 1.025 116 N CA -0.796 52.341 53.050 0.145 0.000 0.898 116 N CB 2.314 40.890 38.487 0.149 0.000 1.303 116 N HN 0.534 nan 8.380 nan 0.000 0.495 117 K N 2.967 123.387 120.400 0.034 0.000 2.300 117 K HA 0.312 4.632 4.320 -0.001 0.000 0.264 117 K C -1.018 175.544 176.600 -0.064 0.000 1.083 117 K CA -0.377 55.914 56.287 0.008 0.000 0.958 117 K CB 0.467 32.961 32.500 -0.009 0.000 1.318 117 K HN 0.216 nan 8.250 nan 0.000 0.448 118 V N 4.533 124.433 119.914 -0.023 0.000 2.547 118 V HA 0.548 4.668 4.120 -0.001 0.000 0.299 118 V C -0.115 175.958 176.094 -0.035 0.000 1.040 118 V CA -0.953 61.306 62.300 -0.069 0.000 0.913 118 V CB 1.609 33.436 31.823 0.007 0.000 0.992 118 V HN 0.684 nan 8.190 nan 0.000 0.449 119 R N 2.732 123.196 120.500 -0.059 0.000 2.686 119 R HA 0.610 4.950 4.340 -0.001 0.000 0.283 119 R C -1.693 174.627 176.300 0.033 0.000 0.978 119 R CA -0.593 55.493 56.100 -0.023 0.000 0.897 119 R CB 2.442 32.746 30.300 0.007 0.000 1.192 119 R HN 0.663 nan 8.270 nan 0.000 0.457 120 F N 2.427 122.228 119.950 -0.249 0.000 2.573 120 F HA 0.430 4.957 4.527 -0.001 0.000 0.316 120 F C -1.008 174.550 175.800 -0.403 0.000 1.148 120 F CA -0.431 57.464 58.000 -0.175 0.000 0.940 120 F CB 1.374 40.346 39.000 -0.048 0.000 1.214 120 F HN 0.404 nan 8.300 nan 0.000 0.448 121 H N 3.454 122.432 119.070 -0.153 0.000 2.667 121 H HA 0.633 5.189 4.556 -0.000 0.000 0.353 121 H C -0.474 174.795 175.328 -0.098 0.000 1.072 121 H CA -0.942 55.089 56.048 -0.029 0.000 1.214 121 H CB 2.042 31.766 29.762 -0.064 0.000 1.600 121 H HN 0.857 nan 8.280 nan 0.000 0.527 122 G N 1.446 110.359 108.800 0.189 0.000 2.617 122 G HA2 0.551 4.510 3.960 -0.001 0.000 0.306 122 G HA3 0.551 4.510 3.960 -0.001 0.000 0.306 122 G C -0.592 174.397 174.900 0.148 0.000 1.360 122 G CA -0.564 44.653 45.100 0.196 0.000 0.983 122 G HN 0.491 nan 8.290 nan 0.000 0.496 123 V N -0.569 119.335 119.914 -0.017 0.000 3.160 123 V HA 0.703 4.823 4.120 -0.001 0.000 0.310 123 V C 0.215 176.189 176.094 -0.199 0.000 1.181 123 V CA -1.202 61.077 62.300 -0.035 0.000 1.047 123 V CB 1.837 33.643 31.823 -0.029 0.000 1.068 123 V HN 0.766 nan 8.190 nan 0.000 0.441 124 N N -0.734 117.911 118.700 -0.090 0.000 2.725 124 N HA -0.198 4.542 4.740 -0.001 0.000 0.249 124 N C -0.758 174.671 175.510 -0.135 0.000 1.103 124 N CA 1.122 54.111 53.050 -0.101 0.000 0.707 124 N CB -1.619 36.800 38.487 -0.113 0.000 1.043 124 N HN 0.726 nan 8.380 nan 0.000 0.553 125 F N 1.127 121.081 119.950 0.007 0.000 2.438 125 F HA 0.288 4.815 4.527 -0.000 0.000 0.356 125 F C -1.350 174.445 175.800 -0.008 0.000 1.099 125 F CA -1.933 56.058 58.000 -0.015 0.000 1.185 125 F CB 0.401 39.362 39.000 -0.065 0.000 1.115 125 F HN -0.143 nan 8.300 nan 0.000 0.526 126 P HA 0.045 nan 4.420 nan 0.000 0.265 126 P C 0.172 177.516 177.300 0.073 0.000 1.193 126 P CA 0.168 63.326 63.100 0.096 0.000 0.765 126 P CB 0.885 32.629 31.700 0.072 0.000 0.823 127 A N 3.971 126.821 122.820 0.050 0.000 1.948 127 A HA -0.222 4.098 4.320 -0.001 0.000 0.220 127 A C 1.450 179.034 177.584 0.000 0.000 1.177 127 A CA 1.706 53.761 52.037 0.030 0.000 0.636 127 A CB -0.767 18.248 19.000 0.026 0.000 0.815 127 A HN 0.588 nan 8.150 nan 0.000 0.449 128 N N -0.089 118.607 118.700 -0.006 0.000 2.279 128 N HA 0.146 4.885 4.740 -0.001 0.000 0.226 128 N C 0.600 176.077 175.510 -0.056 0.000 1.126 128 N CA 0.588 53.620 53.050 -0.030 0.000 0.846 128 N CB 0.475 38.950 38.487 -0.020 0.000 1.050 128 N HN 0.425 nan 8.380 nan 0.000 0.502 129 G N 1.594 110.358 108.800 -0.061 0.000 2.580 129 G HA2 0.162 4.121 3.960 -0.001 0.000 0.278 129 G HA3 0.162 4.121 3.960 -0.001 0.000 0.278 129 G C -1.152 173.616 174.900 -0.219 0.000 1.212 129 G CA -0.824 44.200 45.100 -0.126 0.000 0.939 129 G HN -0.059 nan 8.290 nan 0.000 0.513 130 P HA -0.094 nan 4.420 nan 0.000 0.220 130 P C 1.824 178.910 177.300 -0.357 0.000 1.148 130 P CA 0.645 63.514 63.100 -0.385 0.000 0.803 130 P CB 0.202 31.572 31.700 -0.550 0.000 0.782 131 V N 0.169 119.838 119.914 -0.409 0.000 2.255 131 V HA -0.175 3.945 4.120 -0.001 0.000 0.243 131 V C 2.644 178.549 176.094 -0.315 0.000 1.038 131 V CA 1.714 63.751 62.300 -0.438 0.000 1.008 131 V CB -1.078 30.247 31.823 -0.831 0.000 0.645 131 V HN 0.014 nan 8.190 nan 0.000 0.449 132 M N -0.479 118.975 119.600 -0.244 0.000 2.476 132 M HA -0.031 4.449 4.480 -0.001 0.000 0.262 132 M C 1.791 178.019 176.300 -0.119 0.000 1.079 132 M CA 1.195 56.416 55.300 -0.132 0.000 1.104 132 M CB -0.906 31.660 32.600 -0.057 0.000 1.409 132 M HN 0.349 nan 8.290 nan 0.000 0.467 133 Q N 0.335 120.050 119.800 -0.143 0.000 2.282 133 Q HA 0.127 4.467 4.340 -0.001 0.000 0.206 133 Q C -0.076 175.839 176.000 -0.142 0.000 0.878 133 Q CA 0.020 55.749 55.803 -0.123 0.000 0.944 133 Q CB 0.377 29.048 28.738 -0.112 0.000 1.100 133 Q HN 0.438 nan 8.270 nan 0.000 0.509 134 K N 0.839 121.131 120.400 -0.181 0.000 3.257 134 K HA -0.189 4.130 4.320 -0.001 0.000 0.270 134 K C 0.013 176.512 176.600 -0.168 0.000 0.984 134 K CA 0.472 56.639 56.287 -0.200 0.000 0.739 134 K CB -0.931 31.450 32.500 -0.198 0.000 1.351 134 K HN 0.124 nan 8.250 nan 0.000 0.463 135 K N 0.507 120.801 120.400 -0.178 0.000 2.498 135 K HA 0.017 4.337 4.320 -0.001 0.000 0.207 135 K C 0.570 177.077 176.600 -0.155 0.000 1.033 135 K CA 0.306 56.504 56.287 -0.149 0.000 1.138 135 K CB 0.651 33.063 32.500 -0.146 0.000 0.860 135 K HN 0.453 nan 8.250 nan 0.000 0.490 136 T N -2.571 111.878 114.554 -0.175 0.000 2.922 136 T HA 0.384 4.734 4.350 -0.001 0.000 0.285 136 T C 0.999 175.623 174.700 -0.127 0.000 1.005 136 T CA -0.757 61.241 62.100 -0.169 0.000 1.061 136 T CB 1.384 70.123 68.868 -0.216 0.000 1.007 136 T HN -0.019 nan 8.240 nan 0.000 0.502 137 L N 0.499 121.658 121.223 -0.108 0.000 2.526 137 L HA 0.438 4.777 4.340 -0.001 0.000 0.210 137 L C 0.768 177.628 176.870 -0.018 0.000 1.048 137 L CA -0.010 54.803 54.840 -0.046 0.000 0.852 137 L CB 0.095 42.132 42.059 -0.037 0.000 1.128 137 L HN 0.912 nan 8.230 nan 0.000 0.482 138 K N -2.221 118.146 120.400 -0.054 0.000 2.809 138 K HA 0.151 4.471 4.320 -0.001 0.000 0.293 138 K C -2.145 174.443 176.600 -0.021 0.000 1.061 138 K CA -0.884 55.408 56.287 0.008 0.000 0.837 138 K CB 0.220 32.785 32.500 0.108 0.000 1.524 138 K HN -0.209 nan 8.250 nan 0.000 0.370 139 W N 1.592 122.966 121.300 0.123 0.000 2.376 139 W HA 0.322 4.981 4.660 -0.001 0.000 0.322 139 W C 0.242 176.820 176.519 0.097 0.000 1.160 139 W CA -0.273 57.135 57.345 0.105 0.000 1.218 139 W CB 1.199 30.705 29.460 0.078 0.000 1.205 139 W HN 0.310 nan 8.180 nan 0.000 0.559 140 E N 3.705 124.123 120.200 0.363 0.000 2.349 140 E HA 0.187 4.537 4.350 -0.001 0.000 0.262 140 E C -1.821 174.892 176.600 0.189 0.000 1.088 140 E CA -1.471 55.075 56.400 0.245 0.000 0.899 140 E CB -0.004 29.826 29.700 0.216 0.000 1.044 140 E HN 0.078 nan 8.360 nan 0.000 0.420 141 P HA -0.017 nan 4.420 nan 0.000 0.270 141 P C -0.413 176.924 177.300 0.063 0.000 1.227 141 P CA 0.023 63.186 63.100 0.104 0.000 0.788 141 P CB 0.628 32.382 31.700 0.089 0.000 0.926 142 S N -1.144 114.587 115.700 0.051 0.000 2.705 142 S HA 0.655 5.124 4.470 -0.001 0.000 0.280 142 S C -1.012 173.628 174.600 0.068 0.000 1.174 142 S CA -0.627 57.585 58.200 0.020 0.000 0.823 142 S CB 1.301 64.451 63.200 -0.083 0.000 1.162 142 S HN 0.333 nan 8.310 nan 0.000 0.487 143 T N 1.315 115.904 114.554 0.058 0.000 2.930 143 T HA 0.428 4.778 4.350 -0.001 0.000 0.313 143 T C -1.020 173.740 174.700 0.099 0.000 1.019 143 T CA -0.415 61.744 62.100 0.098 0.000 1.004 143 T CB 1.093 70.020 68.868 0.098 0.000 0.987 143 T HN 0.708 nan 8.240 nan 0.000 0.456 144 E N 2.715 122.988 120.200 0.121 0.000 2.289 144 E HA 0.295 4.645 4.350 -0.001 0.000 0.278 144 E C -0.691 175.901 176.600 -0.012 0.000 1.032 144 E CA -0.758 55.683 56.400 0.067 0.000 0.854 144 E CB 0.518 30.306 29.700 0.148 0.000 1.046 144 E HN 0.122 nan 8.360 nan 0.000 0.409 145 K N 4.415 124.791 120.400 -0.040 0.000 2.264 145 K HA 0.268 4.588 4.320 -0.001 0.000 0.277 145 K C -0.476 175.931 176.600 -0.323 0.000 1.067 145 K CA -0.160 55.982 56.287 -0.242 0.000 0.900 145 K CB 0.876 33.322 32.500 -0.089 0.000 1.124 145 K HN 0.490 nan 8.250 nan 0.000 0.469 146 M N 4.739 123.934 119.600 -0.675 0.000 2.157 146 M HA 0.341 4.821 4.480 -0.001 0.000 0.354 146 M C -0.616 175.364 176.300 -0.533 0.000 1.170 146 M CA -0.627 54.325 55.300 -0.579 0.000 1.060 146 M CB 0.356 32.391 32.600 -0.942 0.000 1.615 146 M HN 0.660 nan 8.290 nan 0.000 0.460 147 Y N -0.174 119.880 120.300 -0.410 0.000 2.713 147 Y HA 0.720 5.270 4.550 -0.001 0.000 0.335 147 Y C -1.528 174.307 175.900 -0.109 0.000 1.222 147 Y CA -1.482 56.477 58.100 -0.236 0.000 1.061 147 Y CB 0.709 39.097 38.460 -0.120 0.000 1.314 147 Y HN 0.205 nan 8.280 nan 0.000 0.453 148 V N 2.886 122.792 119.914 -0.014 0.000 2.407 148 V HA 0.530 4.650 4.120 -0.001 0.000 0.278 148 V C -0.311 175.757 176.094 -0.043 0.000 1.037 148 V CA -0.539 61.694 62.300 -0.112 0.000 0.900 148 V CB 1.151 32.946 31.823 -0.046 0.000 0.983 148 V HN 0.762 nan 8.190 nan 0.000 0.459 149 R N 3.734 124.141 120.500 -0.155 0.000 2.451 149 R HA 0.358 4.698 4.340 -0.001 0.000 0.307 149 R C -0.222 176.050 176.300 -0.047 0.000 0.965 149 R CA -0.424 55.643 56.100 -0.055 0.000 0.865 149 R CB 0.706 30.935 30.300 -0.119 0.000 1.174 149 R HN 0.785 nan 8.270 nan 0.000 0.455 150 D N 3.378 123.774 120.400 -0.007 0.000 2.708 150 D HA -0.186 4.454 4.640 -0.001 0.000 0.236 150 D C 0.740 177.025 176.300 -0.025 0.000 1.146 150 D CA 2.254 56.247 54.000 -0.011 0.000 0.662 150 D CB -0.920 39.873 40.800 -0.012 0.000 1.059 150 D HN 1.076 nan 8.370 nan 0.000 0.428 151 G N -2.181 106.600 108.800 -0.032 0.000 2.162 151 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.260 151 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.260 151 G C 0.301 175.161 174.900 -0.067 0.000 0.976 151 G CA 0.272 45.349 45.100 -0.040 0.000 0.655 151 G HN 0.919 nan 8.290 nan 0.000 0.533 152 V N 1.167 121.025 119.914 -0.093 0.000 2.487 152 V HA 0.624 4.744 4.120 -0.001 0.000 0.298 152 V C 0.420 176.397 176.094 -0.195 0.000 1.028 152 V CA -0.974 61.255 62.300 -0.119 0.000 0.860 152 V CB 1.739 33.517 31.823 -0.074 0.000 0.991 152 V HN 0.460 nan 8.190 nan 0.000 0.427 153 L N 5.525 126.587 121.223 -0.268 0.000 2.513 153 L HA 0.357 4.697 4.340 -0.001 0.000 0.272 153 L C 0.262 177.058 176.870 -0.124 0.000 1.187 153 L CA 1.466 56.130 54.840 -0.294 0.000 0.895 153 L CB 0.431 42.169 42.059 -0.536 0.000 1.147 153 L HN 0.829 nan 8.230 nan 0.000 0.483 154 T N 3.908 118.290 114.554 -0.286 0.000 2.893 154 T HA 0.735 5.085 4.350 -0.001 0.000 0.293 154 T C -0.154 174.396 174.700 -0.250 0.000 1.027 154 T CA -0.290 61.616 62.100 -0.323 0.000 0.988 154 T CB 1.685 70.177 68.868 -0.627 0.000 1.043 154 T HN 0.831 nan 8.240 nan 0.000 0.461 155 G N 1.614 110.390 108.800 -0.041 0.000 2.644 155 G HA2 0.577 4.537 3.960 -0.001 0.000 0.300 155 G HA3 0.577 4.537 3.960 -0.001 0.000 0.300 155 G C -1.367 173.557 174.900 0.039 0.000 1.395 155 G CA -0.569 44.563 45.100 0.052 0.000 0.964 155 G HN 0.527 nan 8.290 nan 0.000 0.511 156 D N 1.381 121.844 120.400 0.106 0.000 2.192 156 D HA 0.625 5.265 4.640 -0.001 0.000 0.246 156 D C 0.026 176.358 176.300 0.053 0.000 1.042 156 D CA 0.088 54.151 54.000 0.106 0.000 0.847 156 D CB 2.307 43.216 40.800 0.182 0.000 1.186 156 D HN 0.293 nan 8.370 nan 0.000 0.461 157 I N 0.315 120.895 120.570 0.018 0.000 2.722 157 I HA 0.184 4.354 4.170 -0.001 0.000 0.295 157 I C -0.198 175.848 176.117 -0.119 0.000 1.161 157 I CA -0.766 60.488 61.300 -0.076 0.000 1.032 157 I CB 2.470 40.331 38.000 -0.231 0.000 1.244 157 I HN -0.005 nan 8.210 nan 0.000 0.421 158 T N 6.354 120.845 114.554 -0.105 0.000 2.997 158 T HA 0.411 4.760 4.350 -0.001 0.000 0.311 158 T C 0.115 174.725 174.700 -0.150 0.000 1.079 158 T CA -0.357 61.688 62.100 -0.092 0.000 0.982 158 T CB -0.162 68.681 68.868 -0.042 0.000 1.032 158 T HN 0.239 nan 8.240 nan 0.000 0.581 159 M N 2.464 121.922 119.600 -0.237 0.000 2.444 159 M HA 0.759 5.239 4.480 -0.001 0.000 0.319 159 M C 0.045 176.382 176.300 0.062 0.000 1.183 159 M CA -0.839 54.319 55.300 -0.237 0.000 1.032 159 M CB 1.477 33.627 32.600 -0.750 0.000 1.569 159 M HN 0.526 nan 8.290 nan 0.000 0.468 160 A N 2.583 125.561 122.820 0.264 0.000 2.459 160 A HA 0.735 5.054 4.320 -0.001 0.000 0.296 160 A C -1.475 176.328 177.584 0.364 0.000 1.039 160 A CA -0.670 51.545 52.037 0.297 0.000 0.698 160 A CB 1.317 20.439 19.000 0.203 0.000 1.261 160 A HN 0.801 nan 8.150 nan 0.000 0.405 161 L N 2.644 123.965 121.223 0.163 0.000 2.264 161 L HA 0.394 4.734 4.340 -0.001 0.000 0.289 161 L C -0.255 176.616 176.870 0.002 0.000 1.044 161 L CA -0.862 53.925 54.840 -0.088 0.000 0.807 161 L CB 1.435 43.328 42.059 -0.277 0.000 1.192 161 L HN 0.764 nan 8.230 nan 0.000 0.425 162 L N 5.343 126.519 121.223 -0.077 0.000 2.410 162 L HA 0.323 4.662 4.340 -0.001 0.000 0.273 162 L C -0.551 176.180 176.870 -0.232 0.000 1.152 162 L CA 0.622 55.253 54.840 -0.349 0.000 0.855 162 L CB 0.391 42.326 42.059 -0.207 0.000 1.129 162 L HN 0.404 nan 8.230 nan 0.000 0.463 163 L N 3.516 124.588 121.223 -0.251 0.000 2.331 163 L HA 0.518 4.858 4.340 -0.001 0.000 0.268 163 L C 0.274 177.066 176.870 -0.130 0.000 1.015 163 L CA -1.039 53.708 54.840 -0.155 0.000 0.807 163 L CB 1.210 43.196 42.059 -0.123 0.000 1.293 163 L HN 0.581 nan 8.230 nan 0.000 0.451 164 E N 0.271 120.412 120.200 -0.098 0.000 2.398 164 E HA 0.268 4.618 4.350 -0.001 0.000 0.263 164 E C 0.611 177.174 176.600 -0.062 0.000 1.046 164 E CA 0.653 57.011 56.400 -0.070 0.000 0.908 164 E CB 0.431 30.096 29.700 -0.059 0.000 0.963 164 E HN 0.847 nan 8.360 nan 0.000 0.431 165 G N 2.759 111.532 108.800 -0.044 0.000 2.132 165 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.234 165 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.234 165 G C 0.322 175.207 174.900 -0.025 0.000 0.989 165 G CA 0.082 45.164 45.100 -0.030 0.000 0.676 165 G HN 0.711 nan 8.290 nan 0.000 0.522 166 N N -1.655 117.022 118.700 -0.037 0.000 2.708 166 N HA 0.157 4.897 4.740 -0.001 0.000 0.255 166 N C 0.066 175.574 175.510 -0.003 0.000 1.046 166 N CA 2.166 55.204 53.050 -0.021 0.000 0.715 166 N CB -1.142 37.353 38.487 0.014 0.000 0.895 166 N HN 2.102 nan 8.380 nan 0.000 0.545 167 A N 0.554 123.336 122.820 -0.063 0.000 2.566 167 A HA 0.779 5.099 4.320 -0.001 0.000 0.292 167 A C -1.096 176.416 177.584 -0.119 0.000 1.112 167 A CA -0.605 51.437 52.037 0.008 0.000 0.707 167 A CB 1.233 20.244 19.000 0.018 0.000 1.302 167 A HN 0.498 nan 8.150 nan 0.000 0.409 168 H N -1.086 118.032 119.070 0.079 0.000 2.679 168 H HA 0.612 5.167 4.556 -0.001 0.000 0.367 168 H C -1.785 173.658 175.328 0.191 0.000 1.162 168 H CA -0.074 56.041 56.048 0.111 0.000 1.181 168 H CB 1.773 31.590 29.762 0.091 0.000 1.693 168 H HN 0.618 nan 8.280 nan 0.000 0.538 169 Y N 2.209 122.602 120.300 0.154 0.000 2.363 169 Y HA 0.380 4.929 4.550 -0.001 0.000 0.325 169 Y C -0.806 175.222 175.900 0.212 0.000 0.984 169 Y CA -1.029 57.161 58.100 0.151 0.000 1.248 169 Y CB 0.509 39.025 38.460 0.093 0.000 1.116 169 Y HN 0.506 nan 8.280 nan 0.000 0.470 170 R N 3.877 124.403 120.500 0.042 0.000 2.539 170 R HA 0.481 4.821 4.340 -0.001 0.000 0.275 170 R C -1.016 175.188 176.300 -0.161 0.000 1.077 170 R CA -0.235 55.852 56.100 -0.021 0.000 1.097 170 R CB 1.170 31.482 30.300 0.021 0.000 1.018 170 R HN 0.778 nan 8.270 nan 0.000 0.483 171 C N 2.143 121.380 119.300 -0.105 0.000 2.701 171 C HA 0.319 4.779 4.460 -0.001 0.000 0.336 171 C C -1.464 173.458 174.990 -0.114 0.000 1.123 171 C CA -0.732 58.141 59.018 -0.243 0.000 1.326 171 C CB 1.399 28.921 27.740 -0.363 0.000 1.833 171 C HN 0.696 nan 8.230 nan 0.000 0.473 172 D N 4.011 124.362 120.400 -0.082 0.000 2.233 172 D HA 0.515 5.155 4.640 -0.001 0.000 0.240 172 D C -0.694 175.690 176.300 0.140 0.000 1.074 172 D CA 0.132 54.132 54.000 -0.000 0.000 0.838 172 D CB 0.903 41.692 40.800 -0.018 0.000 1.124 172 D HN 0.338 nan 8.370 nan 0.000 0.475 173 F N 1.467 121.298 119.950 -0.197 0.000 2.443 173 F HA 0.455 4.982 4.527 -0.000 0.000 0.335 173 F C 0.708 176.412 175.800 -0.159 0.000 1.104 173 F CA -0.967 56.904 58.000 -0.216 0.000 1.013 173 F CB 1.353 40.191 39.000 -0.271 0.000 1.136 173 F HN 0.100 nan 8.300 nan 0.000 0.470 174 R N 1.591 122.067 120.500 -0.040 0.000 2.502 174 R HA 0.590 4.929 4.340 -0.001 0.000 0.298 174 R C -1.668 174.527 176.300 -0.175 0.000 1.018 174 R CA -0.249 55.809 56.100 -0.070 0.000 0.899 174 R CB 1.328 31.592 30.300 -0.060 0.000 1.181 174 R HN 0.701 nan 8.270 nan 0.000 0.444 175 T N 3.055 117.474 114.554 -0.226 0.000 2.807 175 T HA 0.372 4.722 4.350 -0.001 0.000 0.279 175 T C -0.631 173.779 174.700 -0.484 0.000 0.993 175 T CA -0.626 61.220 62.100 -0.423 0.000 0.970 175 T CB 1.675 70.141 68.868 -0.670 0.000 0.950 175 T HN 0.649 nan 8.240 nan 0.000 0.441 176 T N 0.876 115.191 114.554 -0.398 0.000 2.797 176 T HA 0.680 5.030 4.350 -0.001 0.000 0.279 176 T C -1.148 173.429 174.700 -0.206 0.000 0.991 176 T CA -0.765 61.185 62.100 -0.251 0.000 0.979 176 T CB 0.535 69.338 68.868 -0.108 0.000 0.943 176 T HN 0.443 nan 8.240 nan 0.000 0.444 177 Y N 1.180 121.576 120.300 0.159 0.000 2.364 177 Y HA 0.605 5.154 4.550 -0.000 0.000 0.340 177 Y C 0.428 176.489 175.900 0.269 0.000 0.975 177 Y CA -1.088 57.221 58.100 0.349 0.000 1.089 177 Y CB 2.080 40.796 38.460 0.428 0.000 1.192 177 Y HN 0.532 nan 8.280 nan 0.000 0.454 178 K N 2.258 122.970 120.400 0.520 0.000 2.578 178 K HA 0.732 5.052 4.320 -0.001 0.000 0.250 178 K C -0.906 175.902 176.600 0.346 0.000 0.955 178 K CA -0.843 55.662 56.287 0.363 0.000 0.825 178 K CB 2.215 34.833 32.500 0.197 0.000 1.151 178 K HN 0.742 nan 8.250 nan 0.000 0.432 179 A N 2.558 125.526 122.820 0.248 0.000 2.407 179 A HA 0.139 4.459 4.320 -0.001 0.000 0.248 179 A C 0.716 178.307 177.584 0.011 0.000 1.082 179 A CA -0.122 51.913 52.037 -0.003 0.000 0.785 179 A CB 0.366 19.172 19.000 -0.323 0.000 1.020 179 A HN 0.840 nan 8.150 nan 0.000 0.489 180 K N 0.589 120.967 120.400 -0.036 0.000 2.103 180 K HA -0.072 4.247 4.320 -0.001 0.000 0.204 180 K C 0.797 177.373 176.600 -0.040 0.000 1.052 180 K CA 1.235 57.503 56.287 -0.033 0.000 0.945 180 K CB 0.042 32.510 32.500 -0.054 0.000 0.722 180 K HN 0.845 nan 8.250 nan 0.000 0.443 181 E N 1.937 122.095 120.200 -0.069 0.000 2.283 181 E HA 0.078 4.427 4.350 -0.001 0.000 0.278 181 E C -0.889 175.681 176.600 -0.050 0.000 1.027 181 E CA -0.415 55.950 56.400 -0.058 0.000 0.843 181 E CB 0.840 30.497 29.700 -0.071 0.000 1.062 181 E HN -0.043 nan 8.360 nan 0.000 0.401 182 K N 1.661 122.044 120.400 -0.029 0.000 2.180 182 K HA 0.251 4.570 4.320 -0.001 0.000 0.251 182 K C 0.703 177.289 176.600 -0.024 0.000 1.014 182 K CA 0.640 56.917 56.287 -0.016 0.000 0.913 182 K CB 0.590 33.085 32.500 -0.009 0.000 1.008 182 K HN 0.850 nan 8.250 nan 0.000 0.490 183 G N -0.278 108.515 108.800 -0.012 0.000 2.179 183 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.260 183 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.260 183 G C 0.016 174.901 174.900 -0.025 0.000 0.977 183 G CA 0.005 45.096 45.100 -0.015 0.000 0.641 183 G HN 0.370 nan 8.290 nan 0.000 0.533 184 V N 2.315 122.205 119.914 -0.040 0.000 2.446 184 V HA 0.225 4.345 4.120 -0.001 0.000 0.276 184 V C 1.261 177.376 176.094 0.034 0.000 1.030 184 V CA -0.196 62.051 62.300 -0.088 0.000 1.033 184 V CB 1.356 33.001 31.823 -0.296 0.000 0.993 184 V HN 0.383 nan 8.190 nan 0.000 0.477 185 K N 5.076 125.480 120.400 0.007 0.000 2.448 185 K HA 0.166 4.486 4.320 -0.001 0.000 0.278 185 K C -0.469 176.186 176.600 0.092 0.000 1.009 185 K CA -0.204 56.102 56.287 0.032 0.000 0.995 185 K CB 0.329 32.826 32.500 -0.005 0.000 0.917 185 K HN 0.542 nan 8.250 nan 0.000 0.481 186 L N 7.134 128.373 121.223 0.028 0.000 2.326 186 L HA 0.295 4.635 4.340 -0.001 0.000 0.278 186 L C -1.532 175.298 176.870 -0.067 0.000 1.092 186 L CA -1.788 53.007 54.840 -0.074 0.000 0.810 186 L CB 1.034 43.022 42.059 -0.118 0.000 1.153 186 L HN 0.637 nan 8.230 nan 0.000 0.439 187 P HA 0.220 nan 4.420 nan 0.000 0.279 187 P C -0.313 176.997 177.300 0.017 0.000 1.276 187 P CA -0.369 62.701 63.100 -0.050 0.000 0.801 187 P CB 0.963 32.620 31.700 -0.072 0.000 1.127 188 G N -1.108 107.730 108.800 0.063 0.000 2.535 188 G HA2 0.259 4.219 3.960 -0.001 0.000 0.303 188 G HA3 0.259 4.219 3.960 -0.001 0.000 0.303 188 G C -1.155 173.870 174.900 0.208 0.000 1.237 188 G CA -0.683 44.488 45.100 0.119 0.000 0.986 188 G HN 0.464 nan 8.290 nan 0.000 0.494 189 Y N 2.216 122.547 120.300 0.052 0.000 2.721 189 Y HA 0.244 4.794 4.550 -0.001 0.000 0.329 189 Y C 1.082 176.922 175.900 -0.099 0.000 1.211 189 Y CA 0.952 59.024 58.100 -0.046 0.000 1.512 189 Y CB 0.013 38.415 38.460 -0.098 0.000 1.249 189 Y HN 0.724 nan 8.280 nan 0.000 0.549 190 H N 3.245 121.943 119.070 -0.620 0.000 2.905 190 H HA 0.443 4.999 4.556 -0.000 0.000 0.280 190 H C -1.999 172.667 175.328 -1.103 0.000 1.445 190 H CA -1.237 54.409 56.048 -0.670 0.000 1.165 190 H CB 0.649 30.277 29.762 -0.223 0.000 1.857 190 H HN 0.464 nan 8.280 nan 0.000 0.567 191 F N -0.619 119.135 119.950 -0.327 0.000 2.593 191 F HA 0.617 5.143 4.527 -0.001 0.000 0.320 191 F C -0.410 175.082 175.800 -0.513 0.000 1.060 191 F CA -1.087 56.602 58.000 -0.518 0.000 0.940 191 F CB 2.355 40.963 39.000 -0.653 0.000 1.268 191 F HN 0.299 nan 8.300 nan 0.000 0.475 192 V N 1.629 121.411 119.914 -0.220 0.000 2.462 192 V HA 0.265 4.385 4.120 -0.001 0.000 0.288 192 V C -1.073 174.851 176.094 -0.284 0.000 1.020 192 V CA -0.865 61.259 62.300 -0.294 0.000 0.857 192 V CB 1.373 33.001 31.823 -0.327 0.000 1.013 192 V HN 0.622 nan 8.190 nan 0.000 0.431 193 D N 3.441 123.738 120.400 -0.171 0.000 2.372 193 D HA 0.385 5.025 4.640 -0.001 0.000 0.243 193 D C -0.155 175.956 176.300 -0.314 0.000 1.121 193 D CA 0.286 54.225 54.000 -0.102 0.000 0.898 193 D CB 0.715 41.508 40.800 -0.012 0.000 1.202 193 D HN 0.510 nan 8.370 nan 0.000 0.428 194 H N -0.168 118.860 119.070 -0.069 0.000 2.865 194 H HA 0.483 5.039 4.556 -0.000 0.000 0.372 194 H C -0.860 174.444 175.328 -0.040 0.000 1.173 194 H CA -0.684 55.317 56.048 -0.079 0.000 1.147 194 H CB 2.260 31.964 29.762 -0.096 0.000 1.805 194 H HN 0.327 nan 8.280 nan 0.000 0.553 195 C N 4.008 123.391 119.300 0.138 0.000 2.892 195 C HA 0.429 4.889 4.460 -0.001 0.000 0.360 195 C C -0.657 174.434 174.990 0.168 0.000 1.054 195 C CA -0.501 58.607 59.018 0.151 0.000 1.326 195 C CB -0.982 26.858 27.740 0.166 0.000 1.806 195 C HN 0.748 nan 8.230 nan 0.000 0.490 196 I N 5.367 126.040 120.570 0.173 0.000 2.441 196 I HA 0.701 4.871 4.170 -0.001 0.000 0.295 196 I C -0.698 175.582 176.117 0.272 0.000 0.994 196 I CA 0.130 61.543 61.300 0.190 0.000 1.144 196 I CB 1.414 39.503 38.000 0.148 0.000 1.314 196 I HN 0.764 nan 8.210 nan 0.000 0.445 197 E N 7.101 127.478 120.200 0.296 0.000 2.343 197 E HA 0.413 4.763 4.350 -0.001 0.000 0.278 197 E C -1.249 175.517 176.600 0.277 0.000 0.910 197 E CA -0.741 55.831 56.400 0.288 0.000 0.757 197 E CB 2.636 32.495 29.700 0.265 0.000 1.218 197 E HN 0.470 nan 8.360 nan 0.000 0.435 198 I N 3.558 124.279 120.570 0.252 0.000 2.291 198 I HA 0.055 4.225 4.170 -0.001 0.000 0.292 198 I C 1.102 177.322 176.117 0.171 0.000 1.064 198 I CA -0.085 61.350 61.300 0.226 0.000 1.269 198 I CB 0.408 38.559 38.000 0.250 0.000 1.418 198 I HN 0.535 nan 8.210 nan 0.000 0.485 199 L N 4.862 126.162 121.223 0.128 0.000 2.093 199 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 199 L C 0.908 177.787 176.870 0.015 0.000 1.085 199 L CA 0.850 55.725 54.840 0.060 0.000 0.755 199 L CB -0.485 41.590 42.059 0.026 0.000 0.904 199 L HN 0.761 nan 8.230 nan 0.000 0.435 200 S N -1.625 114.077 115.700 0.004 0.000 2.611 200 S HA 0.606 5.075 4.470 -0.001 0.000 0.268 200 S C -1.122 173.416 174.600 -0.103 0.000 1.156 200 S CA -0.929 57.209 58.200 -0.103 0.000 0.817 200 S CB 2.097 65.216 63.200 -0.135 0.000 1.122 200 S HN 0.408 nan 8.310 nan 0.000 0.466 201 H N -1.690 117.216 119.070 -0.273 0.000 3.005 201 H HA 0.642 5.197 4.556 -0.000 0.000 0.311 201 H C -1.847 173.233 175.328 -0.414 0.000 1.366 201 H CA -0.708 55.085 56.048 -0.424 0.000 1.210 201 H CB -0.003 29.315 29.762 -0.740 0.000 1.894 201 H HN 0.685 nan 8.280 nan 0.000 0.520 202 D N 0.478 120.714 120.400 -0.274 0.000 2.387 202 D HA 0.181 4.820 4.640 -0.001 0.000 0.251 202 D C 0.721 176.916 176.300 -0.174 0.000 1.141 202 D CA -0.815 53.049 54.000 -0.227 0.000 0.987 202 D CB 1.163 41.871 40.800 -0.153 0.000 1.116 202 D HN 0.703 nan 8.370 nan 0.000 0.491 203 K N -0.527 119.798 120.400 -0.125 0.000 2.071 203 K HA -0.192 4.127 4.320 -0.001 0.000 0.217 203 K C 0.561 177.158 176.600 -0.005 0.000 1.054 203 K CA 1.898 58.150 56.287 -0.059 0.000 0.937 203 K CB -0.160 32.313 32.500 -0.044 0.000 0.719 203 K HN 0.481 nan 8.250 nan 0.000 0.454 204 D N -1.124 119.271 120.400 -0.007 0.000 2.368 204 D HA 0.048 4.687 4.640 -0.001 0.000 0.218 204 D C -0.576 175.803 176.300 0.132 0.000 1.112 204 D CA -0.032 54.006 54.000 0.064 0.000 0.834 204 D CB 0.248 41.053 40.800 0.008 0.000 0.953 204 D HN 0.174 nan 8.370 nan 0.000 0.505 205 Y N 0.022 120.232 120.300 -0.151 0.000 3.929 205 Y HA -0.274 4.276 4.550 -0.000 0.000 0.225 205 Y C 1.346 177.073 175.900 -0.288 0.000 1.200 205 Y CA 0.021 57.930 58.100 -0.318 0.000 1.791 205 Y CB -2.476 35.712 38.460 -0.454 0.000 1.561 205 Y HN 0.132 nan 8.280 nan 0.000 0.657 206 N N 0.523 119.180 118.700 -0.073 0.000 2.409 206 N HA -0.006 4.734 4.740 -0.001 0.000 0.179 206 N C 0.255 175.720 175.510 -0.075 0.000 1.032 206 N CA 1.008 54.034 53.050 -0.039 0.000 0.898 206 N CB 0.191 38.665 38.487 -0.022 0.000 0.971 206 N HN 0.462 nan 8.380 nan 0.000 0.441 207 K N 0.693 121.010 120.400 -0.139 0.000 2.507 207 K HA 0.512 4.832 4.320 -0.001 0.000 0.252 207 K C -1.288 175.182 176.600 -0.217 0.000 0.943 207 K CA -0.405 55.796 56.287 -0.144 0.000 0.808 207 K CB 3.028 35.464 32.500 -0.107 0.000 1.142 207 K HN -0.296 nan 8.250 nan 0.000 0.426 208 V N 2.496 122.271 119.914 -0.231 0.000 2.841 208 V HA 0.371 4.491 4.120 -0.001 0.000 0.310 208 V C -0.854 175.168 176.094 -0.119 0.000 1.090 208 V CA -0.976 61.181 62.300 -0.238 0.000 0.930 208 V CB 2.199 33.724 31.823 -0.496 0.000 1.014 208 V HN 0.631 nan 8.190 nan 0.000 0.425 209 K N 3.383 123.749 120.400 -0.058 0.000 2.307 209 K HA 0.709 5.029 4.320 -0.001 0.000 0.263 209 K C -1.556 175.079 176.600 0.059 0.000 0.973 209 K CA -0.543 55.738 56.287 -0.011 0.000 0.846 209 K CB 1.517 34.007 32.500 -0.016 0.000 1.100 209 K HN 0.515 nan 8.250 nan 0.000 0.438 210 L N 4.679 125.953 121.223 0.086 0.000 2.330 210 L HA 0.559 4.898 4.340 -0.001 0.000 0.271 210 L C -1.638 175.358 176.870 0.209 0.000 1.013 210 L CA -0.616 54.323 54.840 0.166 0.000 0.816 210 L CB 1.430 43.596 42.059 0.179 0.000 1.287 210 L HN 0.687 nan 8.230 nan 0.000 0.435 211 Y N 2.337 122.693 120.300 0.094 0.000 2.534 211 Y HA 0.608 5.158 4.550 -0.001 0.000 0.345 211 Y C -1.320 174.645 175.900 0.108 0.000 1.031 211 Y CA -0.640 57.504 58.100 0.073 0.000 1.022 211 Y CB 1.531 40.029 38.460 0.063 0.000 1.292 211 Y HN 0.710 nan 8.280 nan 0.000 0.459 212 E N 3.666 123.380 120.200 -0.810 0.000 2.321 212 E HA 0.235 4.585 4.350 -0.001 0.000 0.278 212 E C -2.235 174.021 176.600 -0.574 0.000 0.902 212 E CA -0.751 55.368 56.400 -0.469 0.000 0.758 212 E CB 1.385 31.001 29.700 -0.139 0.000 1.213 212 E HN 0.765 nan 8.360 nan 0.000 0.426 213 H N 2.007 120.891 119.070 -0.310 0.000 2.547 213 H HA 0.757 5.313 4.556 -0.001 0.000 0.342 213 H C -1.872 173.435 175.328 -0.034 0.000 1.048 213 H CA -0.339 55.638 56.048 -0.118 0.000 1.204 213 H CB 1.558 31.364 29.762 0.074 0.000 1.493 213 H HN 0.542 nan 8.280 nan 0.000 0.511 214 A N 4.360 127.181 122.820 0.001 0.000 2.455 214 A HA 0.673 4.992 4.320 -0.001 0.000 0.300 214 A C -1.605 175.853 177.584 -0.209 0.000 1.040 214 A CA -0.542 51.359 52.037 -0.227 0.000 0.697 214 A CB 1.429 20.295 19.000 -0.223 0.000 1.265 214 A HN 0.452 nan 8.150 nan 0.000 0.407 215 V N 1.372 121.119 119.914 -0.277 0.000 2.623 215 V HA 0.687 4.807 4.120 -0.001 0.000 0.304 215 V C 0.452 176.437 176.094 -0.181 0.000 1.054 215 V CA -0.336 61.862 62.300 -0.171 0.000 0.882 215 V CB 1.540 33.297 31.823 -0.110 0.000 1.002 215 V HN 1.441 nan 8.190 nan 0.000 0.424 216 A N 3.963 126.589 122.820 -0.322 0.000 2.322 216 A HA 0.895 5.215 4.320 -0.001 0.000 0.269 216 A C -0.325 177.189 177.584 -0.117 0.000 1.094 216 A CA 0.128 51.903 52.037 -0.437 0.000 0.807 216 A CB 0.339 18.593 19.000 -1.243 0.000 1.047 216 A HN 1.500 nan 8.150 nan 0.000 0.487 217 H N -2.616 116.449 119.070 -0.007 0.000 2.967 217 H HA 0.547 5.103 4.556 -0.000 0.000 0.318 217 H C -0.323 175.214 175.328 0.347 0.000 1.375 217 H CA -0.090 56.030 56.048 0.119 0.000 1.132 217 H CB 0.619 30.427 29.762 0.076 0.000 1.848 217 H HN 0.167 nan 8.280 nan 0.000 0.524 218 S N 0.176 116.202 115.700 0.543 0.000 2.577 218 S HA 0.454 4.924 4.470 -0.001 0.000 0.219 218 S C 1.027 175.991 174.600 0.607 0.000 0.962 218 S CA 0.141 58.681 58.200 0.566 0.000 0.921 218 S CB -0.336 63.128 63.200 0.440 0.000 0.789 218 S HN 1.157 nan 8.310 nan 0.000 0.497 219 G N 1.711 110.836 108.800 0.542 0.000 2.750 219 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.228 219 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.228 219 G C -0.449 174.479 174.900 0.046 0.000 1.367 219 G CA -0.817 44.303 45.100 0.033 0.000 0.871 219 G HN 0.358 nan 8.290 nan 0.000 0.560 220 L N 1.680 122.877 121.223 -0.043 0.000 2.461 220 L HA 0.260 4.599 4.340 -0.001 0.000 0.272 220 L C -0.054 176.835 176.870 0.032 0.000 1.197 220 L CA -0.631 54.200 54.840 -0.016 0.000 0.836 220 L CB 0.680 42.715 42.059 -0.039 0.000 1.105 220 L HN 0.667 nan 8.230 nan 0.000 0.477 221 P HA 0.097 nan 4.420 nan 0.000 0.252 221 P C -0.127 177.175 177.300 0.002 0.000 1.218 221 P CA -0.108 62.993 63.100 0.002 0.000 0.807 221 P CB 0.365 32.065 31.700 -0.000 0.000 1.072 222 D N 0.000 120.413 120.400 0.022 0.000 6.856 222 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 222 D CA 0.000 54.007 54.000 0.012 0.000 0.868 222 D CB 0.000 40.812 40.800 0.021 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683