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 1za1_1_D DATA FIRST_RESID 2 DATA SEQUENCE THDNKLQVEA IKRGTVIDHI PAQIGFKLLS LFKLTETDQR ITIGLNLPSG DATA SEQUENCE EMGRKDLIKI ENTFLSEDQV DQLALYAPQA TVNRIDNYEV VGKSRPSLPE DATA SEQUENCE RIDNVLVCPN SNCISHAEPV SSSFAVRKRA NDIALKCKYC EKEFSHNVVL DATA SEQUENCE AN 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.571 174.700 -0.215 0.000 1.109 2 T CA 0.000 62.008 62.100 -0.154 0.000 1.349 2 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 3 H N 1.183 120.276 119.070 0.037 0.000 2.669 3 H HA 0.725 5.281 4.556 -0.000 0.000 0.318 3 H C -0.836 174.506 175.328 0.024 0.000 1.429 3 H CA -0.797 55.269 56.048 0.029 0.000 1.460 3 H CB 1.119 30.896 29.762 0.025 0.000 1.784 3 H HN 0.554 nan 8.280 nan 0.000 0.750 4 D N -0.233 120.275 120.400 0.180 0.000 2.478 4 D HA 0.073 4.713 4.640 -0.000 0.000 0.240 4 D C 0.036 176.376 176.300 0.066 0.000 1.364 4 D CA -0.376 53.680 54.000 0.093 0.000 0.987 4 D CB 0.873 41.714 40.800 0.068 0.000 1.328 4 D HN 0.357 nan 8.370 nan 0.000 0.584 5 N N 1.630 120.359 118.700 0.050 0.000 2.421 5 N HA -0.018 4.722 4.740 -0.000 0.000 0.201 5 N C 0.874 176.395 175.510 0.019 0.000 1.198 5 N CA 0.604 53.669 53.050 0.025 0.000 0.838 5 N CB 0.293 38.792 38.487 0.019 0.000 1.011 5 N HN 0.419 nan 8.380 nan 0.000 0.463 6 K N -1.432 118.983 120.400 0.024 0.000 2.274 6 K HA 0.207 4.527 4.320 -0.000 0.000 0.219 6 K C -0.439 176.172 176.600 0.018 0.000 1.058 6 K CA 0.142 56.440 56.287 0.018 0.000 0.920 6 K CB 0.532 33.043 32.500 0.019 0.000 1.124 6 K HN -0.111 nan 8.250 nan 0.000 0.464 7 L N 3.209 124.445 121.223 0.023 0.000 2.573 7 L HA 0.372 4.712 4.340 -0.000 0.000 0.260 7 L C -1.545 175.343 176.870 0.030 0.000 0.997 7 L CA -0.262 54.591 54.840 0.022 0.000 0.890 7 L CB 1.234 43.304 42.059 0.018 0.000 1.179 7 L HN 0.309 nan 8.230 nan 0.000 0.439 8 Q N 1.287 121.107 119.800 0.033 0.000 2.261 8 Q HA 0.505 4.845 4.340 -0.000 0.000 0.252 8 Q C -0.086 175.936 176.000 0.038 0.000 0.915 8 Q CA -0.393 55.437 55.803 0.044 0.000 0.915 8 Q CB 2.376 31.145 28.738 0.052 0.000 1.204 8 Q HN 0.315 nan 8.270 nan 0.000 0.421 9 V N 3.321 123.258 119.914 0.039 0.000 2.455 9 V HA 0.035 4.155 4.120 -0.000 0.000 0.273 9 V C -0.012 176.102 176.094 0.034 0.000 1.045 9 V CA -0.677 61.641 62.300 0.030 0.000 0.976 9 V CB 0.231 32.068 31.823 0.024 0.000 0.993 9 V HN 0.778 nan 8.190 nan 0.000 0.475 10 E N 4.288 124.508 120.200 0.033 0.000 2.508 10 E HA 0.269 4.619 4.350 -0.000 0.000 0.266 10 E C 0.330 176.951 176.600 0.034 0.000 1.010 10 E CA 0.286 56.712 56.400 0.043 0.000 0.955 10 E CB 0.126 29.854 29.700 0.047 0.000 0.946 10 E HN 0.749 nan 8.360 nan 0.000 0.454 11 A N 3.144 125.998 122.820 0.056 0.000 2.250 11 A HA 0.621 4.941 4.320 -0.000 0.000 0.283 11 A C 0.047 177.596 177.584 -0.058 0.000 1.206 11 A CA -0.495 51.556 52.037 0.023 0.000 0.840 11 A CB 0.492 19.544 19.000 0.086 0.000 1.220 11 A HN 0.671 nan 8.150 nan 0.000 0.505 12 I N -1.628 118.821 120.570 -0.201 0.000 3.102 12 I HA 0.280 4.450 4.170 -0.000 0.000 0.310 12 I C 0.679 176.389 176.117 -0.679 0.000 1.246 12 I CA -0.546 60.519 61.300 -0.392 0.000 0.979 12 I CB 1.966 39.834 38.000 -0.219 0.000 1.267 12 I HN 0.953 nan 8.210 nan 0.000 0.451 13 K N 3.372 123.269 120.400 -0.838 0.000 1.975 13 K HA 0.027 4.347 4.320 -0.000 0.000 0.217 13 K C 0.445 176.915 176.600 -0.217 0.000 1.037 13 K CA 0.746 56.646 56.287 -0.645 0.000 0.971 13 K CB 0.086 32.379 32.500 -0.345 0.000 0.749 13 K HN 0.522 nan 8.250 nan 0.000 0.444 14 R N -0.128 120.311 120.500 -0.101 0.000 2.294 14 R HA 0.342 4.682 4.340 -0.000 0.000 0.319 14 R C -0.586 175.646 176.300 -0.112 0.000 0.984 14 R CA 0.111 56.237 56.100 0.043 0.000 0.861 14 R CB 1.572 31.987 30.300 0.191 0.000 1.104 14 R HN 0.686 nan 8.270 nan 0.000 0.451 15 G N 0.906 109.552 108.800 -0.257 0.000 2.336 15 G HA2 0.123 4.083 3.960 -0.000 0.000 0.286 15 G HA3 0.123 4.083 3.960 -0.000 0.000 0.286 15 G C -1.404 173.193 174.900 -0.504 0.000 1.269 15 G CA -0.579 44.195 45.100 -0.543 0.000 0.873 15 G HN 0.453 nan 8.290 nan 0.000 0.494 16 T N -0.670 113.661 114.554 -0.371 0.000 2.906 16 T HA 0.674 5.024 4.350 -0.000 0.000 0.295 16 T C -1.157 173.459 174.700 -0.139 0.000 1.061 16 T CA -0.446 61.520 62.100 -0.223 0.000 1.000 16 T CB 2.133 70.865 68.868 -0.227 0.000 1.103 16 T HN 0.874 nan 8.240 nan 0.000 0.486 17 V N 3.356 123.215 119.914 -0.092 0.000 2.447 17 V HA 0.376 4.496 4.120 -0.000 0.000 0.292 17 V C -0.551 175.504 176.094 -0.066 0.000 1.021 17 V CA -0.818 61.438 62.300 -0.073 0.000 0.850 17 V CB 1.503 33.291 31.823 -0.059 0.000 1.005 17 V HN 0.757 nan 8.190 nan 0.000 0.426 18 I N 3.578 124.114 120.570 -0.056 0.000 2.256 18 I HA 0.314 4.484 4.170 -0.000 0.000 0.294 18 I C 0.151 176.251 176.117 -0.028 0.000 1.127 18 I CA 0.203 61.476 61.300 -0.045 0.000 1.247 18 I CB 0.441 38.420 38.000 -0.035 0.000 1.460 18 I HN 0.543 nan 8.210 nan 0.000 0.511 19 D N 4.741 125.106 120.400 -0.058 0.000 2.388 19 D HA 0.235 4.875 4.640 -0.000 0.000 0.254 19 D C 0.781 177.100 176.300 0.031 0.000 1.111 19 D CA 0.015 53.987 54.000 -0.046 0.000 0.993 19 D CB 0.696 41.403 40.800 -0.156 0.000 1.118 19 D HN 0.578 nan 8.370 nan 0.000 0.502 20 H N -0.657 118.409 119.070 -0.006 0.000 2.992 20 H HA -0.145 4.411 4.556 -0.000 0.000 0.266 20 H C 0.008 175.343 175.328 0.012 0.000 1.200 20 H CA -0.226 55.821 56.048 -0.001 0.000 1.135 20 H CB -0.865 28.894 29.762 -0.004 0.000 1.282 20 H HN 0.278 nan 8.280 nan 0.000 0.351 21 I N 3.448 124.095 120.570 0.128 0.000 2.671 21 I HA -0.014 4.156 4.170 -0.000 0.000 0.285 21 I C -1.415 174.750 176.117 0.080 0.000 1.148 21 I CA -1.933 59.423 61.300 0.094 0.000 1.386 21 I CB -0.046 37.999 38.000 0.075 0.000 1.406 21 I HN 0.010 nan 8.210 nan 0.000 0.540 22 P HA 0.023 nan 4.420 nan 0.000 0.245 22 P C 0.244 177.579 177.300 0.058 0.000 1.670 22 P CA -0.114 63.019 63.100 0.056 0.000 1.146 22 P CB -0.303 31.430 31.700 0.056 0.000 1.954 23 A N 3.334 126.185 122.820 0.052 0.000 2.354 23 A HA -0.208 4.112 4.320 -0.000 0.000 0.290 23 A C 1.165 178.783 177.584 0.057 0.000 1.037 23 A CA 0.896 52.963 52.037 0.050 0.000 1.257 23 A CB -0.515 18.505 19.000 0.033 0.000 0.757 23 A HN 0.595 nan 8.150 nan 0.000 0.335 24 Q N -0.355 119.484 119.800 0.065 0.000 2.504 24 Q HA -0.195 4.145 4.340 -0.000 0.000 0.269 24 Q C 0.425 176.485 176.000 0.100 0.000 0.970 24 Q CA 1.597 57.444 55.803 0.074 0.000 1.064 24 Q CB -1.756 27.013 28.738 0.052 0.000 1.355 24 Q HN 0.965 nan 8.270 nan 0.000 0.557 25 I N -2.733 117.902 120.570 0.108 0.000 4.779 25 I HA 0.076 4.246 4.170 -0.000 0.000 0.339 25 I C 1.777 177.958 176.117 0.107 0.000 1.293 25 I CA 0.604 61.975 61.300 0.118 0.000 1.324 25 I CB 0.442 38.523 38.000 0.135 0.000 1.424 25 I HN 0.209 nan 8.210 nan 0.000 0.489 26 G N 1.638 110.506 108.800 0.114 0.000 2.808 26 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.211 26 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.211 26 G C 1.310 176.282 174.900 0.120 0.000 1.364 26 G CA 1.018 46.184 45.100 0.109 0.000 0.824 26 G HN 0.293 nan 8.290 nan 0.000 0.630 27 F N 1.965 121.917 119.950 0.003 0.000 2.127 27 F HA -0.307 4.220 4.527 -0.000 0.000 0.299 27 F C 2.581 178.365 175.800 -0.027 0.000 1.068 27 F CA 2.740 60.735 58.000 -0.009 0.000 1.263 27 F CB -0.124 38.870 39.000 -0.010 0.000 1.016 27 F HN 0.272 nan 8.300 nan 0.000 0.491 28 K N 0.323 120.704 120.400 -0.031 0.000 2.026 28 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 28 K C 2.193 178.640 176.600 -0.256 0.000 1.048 28 K CA 1.819 58.000 56.287 -0.177 0.000 0.929 28 K CB -0.380 32.084 32.500 -0.060 0.000 0.713 28 K HN 0.449 nan 8.250 nan 0.000 0.439 29 L N 0.822 121.979 121.223 -0.110 0.000 2.042 29 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 29 L C 2.279 179.159 176.870 0.018 0.000 1.076 29 L CA 0.946 55.804 54.840 0.030 0.000 0.749 29 L CB -0.399 41.714 42.059 0.090 0.000 0.893 29 L HN 0.209 nan 8.230 nan 0.000 0.432 30 L N -1.293 119.865 121.223 -0.108 0.000 2.201 30 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 30 L C 2.495 179.208 176.870 -0.261 0.000 1.105 30 L CA 1.140 55.892 54.840 -0.147 0.000 0.775 30 L CB -0.633 41.331 42.059 -0.157 0.000 0.913 30 L HN 0.082 nan 8.230 nan 0.000 0.440 31 S N -0.568 114.873 115.700 -0.432 0.000 2.327 31 S HA 0.014 4.484 4.470 -0.000 0.000 0.213 31 S C 1.935 176.326 174.600 -0.349 0.000 1.032 31 S CA 0.638 58.580 58.200 -0.430 0.000 0.960 31 S CB -0.391 62.489 63.200 -0.533 0.000 0.900 31 S HN 0.237 nan 8.310 nan 0.000 0.469 32 L N 0.156 121.100 121.223 -0.465 0.000 2.034 32 L HA -0.175 4.165 4.340 -0.000 0.000 0.217 32 L C 1.436 177.862 176.870 -0.739 0.000 1.077 32 L CA 1.652 56.074 54.840 -0.697 0.000 0.769 32 L CB -0.518 40.861 42.059 -1.133 0.000 0.890 32 L HN 0.309 nan 8.230 nan 0.000 0.435 33 F N -0.828 119.021 119.950 -0.167 0.000 2.639 33 F HA 0.156 4.683 4.527 -0.000 0.000 0.300 33 F C 0.827 176.572 175.800 -0.092 0.000 1.109 33 F CA -0.450 57.486 58.000 -0.108 0.000 1.335 33 F CB -0.161 38.782 39.000 -0.095 0.000 1.014 33 F HN -0.114 nan 8.300 nan 0.000 0.537 34 K N 0.775 121.161 120.400 -0.024 0.000 3.078 34 K HA -0.239 4.081 4.320 -0.000 0.000 0.261 34 K C 0.806 177.404 176.600 -0.003 0.000 0.947 34 K CA 0.140 56.408 56.287 -0.032 0.000 0.702 34 K CB -1.804 30.683 32.500 -0.023 0.000 1.318 34 K HN 0.502 nan 8.250 nan 0.000 0.473 35 L N -0.222 121.003 121.223 0.005 0.000 2.362 35 L HA -0.130 4.209 4.340 -0.000 0.000 0.219 35 L C 2.522 179.381 176.870 -0.019 0.000 1.134 35 L CA 1.831 56.670 54.840 -0.001 0.000 0.807 35 L CB -0.596 41.463 42.059 -0.000 0.000 0.927 35 L HN 0.513 nan 8.230 nan 0.000 0.447 36 T N -4.407 110.130 114.554 -0.027 0.000 3.107 36 T HA 0.014 4.364 4.350 -0.000 0.000 0.249 36 T C 0.844 175.534 174.700 -0.016 0.000 1.096 36 T CA -0.143 61.945 62.100 -0.020 0.000 1.012 36 T CB -0.127 68.731 68.868 -0.017 0.000 0.977 36 T HN 0.250 nan 8.240 nan 0.000 0.527 37 E N 2.025 122.215 120.200 -0.017 0.000 2.148 37 E HA 0.314 4.664 4.350 -0.000 0.000 0.308 37 E C -0.226 176.369 176.600 -0.008 0.000 1.278 37 E CA -0.262 56.131 56.400 -0.011 0.000 1.368 37 E CB 0.034 29.727 29.700 -0.011 0.000 1.229 37 E HN 0.385 nan 8.360 nan 0.000 0.494 38 T N -0.369 114.179 114.554 -0.010 0.000 2.786 38 T HA 0.057 4.407 4.350 -0.000 0.000 0.316 38 T C -0.430 174.264 174.700 -0.011 0.000 1.503 38 T CA -0.708 61.386 62.100 -0.011 0.000 1.019 38 T CB 1.245 70.103 68.868 -0.018 0.000 1.415 38 T HN 0.240 nan 8.240 nan 0.000 0.496 39 D N 0.601 120.995 120.400 -0.010 0.000 2.355 39 D HA 0.058 4.698 4.640 -0.000 0.000 0.206 39 D C 0.423 176.714 176.300 -0.014 0.000 1.010 39 D CA 0.122 54.116 54.000 -0.009 0.000 0.875 39 D CB 0.020 40.817 40.800 -0.005 0.000 0.966 39 D HN 0.406 nan 8.370 nan 0.000 0.512 40 Q N 1.100 120.887 119.800 -0.022 0.000 2.394 40 Q HA -0.002 4.338 4.340 -0.000 0.000 0.303 40 Q C 0.241 176.220 176.000 -0.034 0.000 1.117 40 Q CA 0.226 56.010 55.803 -0.033 0.000 0.966 40 Q CB 0.429 29.137 28.738 -0.051 0.000 1.275 40 Q HN 0.147 nan 8.270 nan 0.000 0.429 41 R N 1.192 121.669 120.500 -0.039 0.000 2.489 41 R HA 0.266 4.606 4.340 -0.000 0.000 0.287 41 R C -0.469 175.804 176.300 -0.044 0.000 1.053 41 R CA 0.389 56.467 56.100 -0.036 0.000 1.036 41 R CB 0.032 30.309 30.300 -0.037 0.000 0.966 41 R HN 0.534 nan 8.270 nan 0.000 0.432 42 I N 2.379 122.930 120.570 -0.031 0.000 2.785 42 I HA 0.412 4.582 4.170 -0.000 0.000 0.302 42 I C -0.550 175.556 176.117 -0.019 0.000 1.069 42 I CA -0.910 60.371 61.300 -0.031 0.000 1.045 42 I CB 2.783 40.770 38.000 -0.023 0.000 1.236 42 I HN 0.532 nan 8.210 nan 0.000 0.429 43 T N 5.226 119.769 114.554 -0.018 0.000 3.143 43 T HA 0.507 4.857 4.350 -0.000 0.000 0.312 43 T C -0.585 174.115 174.700 0.002 0.000 0.986 43 T CA -0.371 61.725 62.100 -0.007 0.000 1.024 43 T CB 1.055 69.916 68.868 -0.012 0.000 1.030 43 T HN 0.157 nan 8.240 nan 0.000 0.448 44 I N 2.007 122.586 120.570 0.015 0.000 2.607 44 I HA 0.746 4.916 4.170 -0.000 0.000 0.305 44 I C 0.790 176.923 176.117 0.026 0.000 0.995 44 I CA -0.854 60.462 61.300 0.026 0.000 1.148 44 I CB 1.656 39.685 38.000 0.048 0.000 1.323 44 I HN 0.804 nan 8.210 nan 0.000 0.461 45 G N 5.632 114.450 108.800 0.031 0.000 2.805 45 G HA2 0.625 4.585 3.960 -0.000 0.000 0.283 45 G HA3 0.625 4.585 3.960 -0.000 0.000 0.283 45 G C -1.089 173.831 174.900 0.035 0.000 1.508 45 G CA -0.369 44.748 45.100 0.029 0.000 1.042 45 G HN 0.384 nan 8.290 nan 0.000 0.543 46 L N 2.135 123.376 121.223 0.030 0.000 2.295 46 L HA 0.436 4.776 4.340 -0.000 0.000 0.285 46 L C -0.085 176.797 176.870 0.020 0.000 1.035 46 L CA -1.129 53.729 54.840 0.030 0.000 0.806 46 L CB 1.318 43.390 42.059 0.022 0.000 1.214 46 L HN 0.502 nan 8.230 nan 0.000 0.426 47 N N 3.286 122.000 118.700 0.024 0.000 2.501 47 N HA -0.155 4.585 4.740 -0.000 0.000 0.291 47 N C -1.306 174.214 175.510 0.016 0.000 1.304 47 N CA 0.630 53.690 53.050 0.017 0.000 0.686 47 N CB -0.323 38.169 38.487 0.008 0.000 0.924 47 N HN 0.352 nan 8.380 nan 0.000 0.533 48 L N 2.129 123.363 121.223 0.019 0.000 2.283 48 L HA 0.634 4.974 4.340 -0.000 0.000 0.259 48 L C -1.909 174.969 176.870 0.014 0.000 1.027 48 L CA -1.553 53.298 54.840 0.019 0.000 0.828 48 L CB 1.824 43.898 42.059 0.025 0.000 1.380 48 L HN 0.142 nan 8.230 nan 0.000 0.425 49 P HA 0.088 nan 4.420 nan 0.000 0.276 49 P C -0.778 176.525 177.300 0.004 0.000 1.264 49 P CA -0.027 63.079 63.100 0.009 0.000 0.769 49 P CB 1.200 32.910 31.700 0.015 0.000 0.840 50 S N 2.442 118.135 115.700 -0.011 0.000 2.733 50 S HA 0.487 4.957 4.470 -0.000 0.000 0.294 50 S C 1.405 175.979 174.600 -0.042 0.000 1.149 50 S CA -0.387 57.793 58.200 -0.033 0.000 1.034 50 S CB 0.455 63.618 63.200 -0.061 0.000 1.015 50 S HN 0.449 nan 8.310 nan 0.000 0.486 51 G N 2.807 111.585 108.800 -0.036 0.000 2.509 51 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.218 51 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.218 51 G C 0.931 175.802 174.900 -0.048 0.000 1.124 51 G CA 0.744 45.826 45.100 -0.030 0.000 0.776 51 G HN 0.828 nan 8.290 nan 0.000 0.547 52 E N -0.030 120.119 120.200 -0.084 0.000 2.419 52 E HA 0.168 4.518 4.350 -0.000 0.000 0.190 52 E C 1.195 177.725 176.600 -0.118 0.000 1.040 52 E CA 0.090 56.427 56.400 -0.105 0.000 0.900 52 E CB -0.332 29.279 29.700 -0.148 0.000 1.054 52 E HN 0.673 nan 8.360 nan 0.000 0.462 53 M N -4.202 115.344 119.600 -0.090 0.000 5.664 53 M HA 0.246 4.726 4.480 -0.000 0.000 0.678 53 M C 0.721 176.995 176.300 -0.044 0.000 2.389 53 M CA 0.096 55.353 55.300 -0.071 0.000 0.300 53 M CB 0.053 32.596 32.600 -0.096 0.000 1.505 53 M HN 0.028 nan 8.290 nan 0.000 0.721 54 G N 2.260 111.038 108.800 -0.036 0.000 5.155 54 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.239 54 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.239 54 G C -0.052 174.839 174.900 -0.015 0.000 1.409 54 G CA 0.519 45.606 45.100 -0.021 0.000 0.927 54 G HN 0.525 nan 8.290 nan 0.000 0.710 55 R N 0.996 121.489 120.500 -0.012 0.000 2.771 55 R HA 0.701 5.041 4.340 -0.000 0.000 0.274 55 R C -0.327 175.974 176.300 0.002 0.000 0.987 55 R CA -0.125 55.974 56.100 -0.002 0.000 0.908 55 R CB 2.056 32.358 30.300 0.004 0.000 1.213 55 R HN 0.966 nan 8.270 nan 0.000 0.468 56 K N 0.071 120.480 120.400 0.014 0.000 2.578 56 K HA 0.403 4.723 4.320 -0.000 0.000 0.269 56 K C -1.445 175.181 176.600 0.042 0.000 0.941 56 K CA -0.897 55.407 56.287 0.029 0.000 0.847 56 K CB 1.833 34.350 32.500 0.028 0.000 1.397 56 K HN 0.219 nan 8.250 nan 0.000 0.422 57 D N 1.415 121.847 120.400 0.053 0.000 2.340 57 D HA 0.501 5.141 4.640 -0.000 0.000 0.251 57 D C -0.826 175.507 176.300 0.055 0.000 1.080 57 D CA -0.367 53.665 54.000 0.054 0.000 0.971 57 D CB 1.892 42.731 40.800 0.065 0.000 1.137 57 D HN 0.459 nan 8.370 nan 0.000 0.475 58 L N 1.222 122.472 121.223 0.044 0.000 2.505 58 L HA 0.447 4.787 4.340 -0.000 0.000 0.266 58 L C -1.587 175.295 176.870 0.020 0.000 0.954 58 L CA -0.424 54.434 54.840 0.031 0.000 0.852 58 L CB 1.590 43.666 42.059 0.028 0.000 1.282 58 L HN 0.297 nan 8.230 nan 0.000 0.403 59 I N 4.199 124.772 120.570 0.005 0.000 2.474 59 I HA 0.474 4.644 4.170 -0.000 0.000 0.294 59 I C -0.667 175.432 176.117 -0.030 0.000 1.005 59 I CA -0.694 60.603 61.300 -0.006 0.000 1.113 59 I CB 1.914 39.909 38.000 -0.007 0.000 1.289 59 I HN 0.471 nan 8.210 nan 0.000 0.436 60 K N 7.054 127.432 120.400 -0.037 0.000 2.463 60 K HA 0.667 4.987 4.320 -0.000 0.000 0.255 60 K C -1.232 175.322 176.600 -0.076 0.000 0.942 60 K CA -0.507 55.743 56.287 -0.061 0.000 0.814 60 K CB 2.459 34.929 32.500 -0.051 0.000 1.122 60 K HN 0.477 nan 8.250 nan 0.000 0.425 61 I N 2.099 122.601 120.570 -0.113 0.000 2.509 61 I HA 0.264 4.434 4.170 -0.000 0.000 0.293 61 I C -0.147 175.860 176.117 -0.184 0.000 1.020 61 I CA -0.816 60.408 61.300 -0.127 0.000 1.088 61 I CB 2.088 40.010 38.000 -0.129 0.000 1.267 61 I HN 0.462 nan 8.210 nan 0.000 0.430 62 E N 4.851 124.956 120.200 -0.158 0.000 2.231 62 E HA 0.282 4.632 4.350 -0.000 0.000 0.277 62 E C -0.463 176.024 176.600 -0.189 0.000 0.999 62 E CA -0.503 55.789 56.400 -0.178 0.000 0.827 62 E CB 0.759 30.388 29.700 -0.118 0.000 1.101 62 E HN 0.491 nan 8.360 nan 0.000 0.393 63 N N 1.009 119.575 118.700 -0.223 0.000 2.735 63 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 63 N C -1.327 174.067 175.510 -0.193 0.000 1.083 63 N CA 1.205 54.184 53.050 -0.119 0.000 0.703 63 N CB -1.264 37.214 38.487 -0.015 0.000 1.005 63 N HN 0.355 nan 8.380 nan 0.000 0.550 64 T N 0.105 114.314 114.554 -0.575 0.000 2.971 64 T HA 0.678 5.028 4.350 -0.000 0.000 0.304 64 T C -0.638 173.552 174.700 -0.850 0.000 1.038 64 T CA -0.472 61.363 62.100 -0.442 0.000 1.007 64 T CB 1.221 69.948 68.868 -0.236 0.000 1.055 64 T HN 0.064 nan 8.240 nan 0.000 0.451 65 F N 1.409 121.341 119.950 -0.029 0.000 2.611 65 F HA 0.744 5.271 4.527 -0.000 0.000 0.324 65 F C -0.497 175.281 175.800 -0.036 0.000 1.061 65 F CA -1.411 56.569 58.000 -0.033 0.000 0.954 65 F CB 1.349 40.332 39.000 -0.028 0.000 1.301 65 F HN 0.220 nan 8.300 nan 0.000 0.482 66 L N 1.476 122.774 121.223 0.126 0.000 2.341 66 L HA 0.547 4.887 4.340 -0.000 0.000 0.278 66 L C -0.007 176.891 176.870 0.047 0.000 1.005 66 L CA -0.899 53.968 54.840 0.045 0.000 0.818 66 L CB 2.001 44.046 42.059 -0.023 0.000 1.259 66 L HN 0.770 nan 8.230 nan 0.000 0.418 67 S N 0.527 116.243 115.700 0.027 0.000 2.596 67 S HA 0.058 4.528 4.470 -0.000 0.000 0.260 67 S C 1.066 175.667 174.600 0.002 0.000 1.336 67 S CA -0.603 57.607 58.200 0.016 0.000 0.993 67 S CB 0.758 63.965 63.200 0.012 0.000 0.923 67 S HN 0.723 nan 8.310 nan 0.000 0.567 68 E N 1.051 121.251 120.200 -0.000 0.000 2.267 68 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 68 E C 0.647 177.240 176.600 -0.011 0.000 0.998 68 E CA 1.323 57.719 56.400 -0.006 0.000 0.830 68 E CB -0.616 29.081 29.700 -0.005 0.000 0.751 68 E HN 0.774 nan 8.360 nan 0.000 0.491 69 D N 1.263 121.658 120.400 -0.008 0.000 2.162 69 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 69 D C 2.000 178.287 176.300 -0.023 0.000 0.964 69 D CA 0.652 54.648 54.000 -0.007 0.000 0.847 69 D CB -0.056 40.747 40.800 0.006 0.000 0.988 69 D HN 0.330 nan 8.370 nan 0.000 0.480 70 Q N 0.795 120.575 119.800 -0.034 0.000 2.226 70 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 70 Q C 2.401 178.320 176.000 -0.136 0.000 0.975 70 Q CA 0.729 56.484 55.803 -0.080 0.000 0.866 70 Q CB 0.083 28.779 28.738 -0.069 0.000 0.915 70 Q HN 0.125 nan 8.270 nan 0.000 0.440 71 V N 1.269 121.131 119.914 -0.087 0.000 2.453 71 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 71 V C 1.163 177.213 176.094 -0.074 0.000 1.048 71 V CA 1.847 64.094 62.300 -0.088 0.000 1.049 71 V CB -0.327 31.466 31.823 -0.049 0.000 0.672 71 V HN 0.267 nan 8.190 nan 0.000 0.457 72 D N -0.606 119.766 120.400 -0.048 0.000 2.264 72 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 72 D C 2.254 178.543 176.300 -0.019 0.000 0.966 72 D CA 0.576 54.560 54.000 -0.027 0.000 0.864 72 D CB -0.146 40.648 40.800 -0.011 0.000 0.933 72 D HN 0.294 nan 8.370 nan 0.000 0.499 73 Q N -0.215 119.559 119.800 -0.043 0.000 2.364 73 Q HA 0.014 4.354 4.340 -0.000 0.000 0.207 73 Q C 2.022 178.040 176.000 0.030 0.000 0.970 73 Q CA 0.432 56.237 55.803 0.003 0.000 0.888 73 Q CB 0.019 28.731 28.738 -0.043 0.000 0.951 73 Q HN 0.426 nan 8.270 nan 0.000 0.469 74 L N -0.583 120.596 121.223 -0.073 0.000 2.418 74 L HA 0.038 4.378 4.340 -0.000 0.000 0.218 74 L C 2.302 179.241 176.870 0.115 0.000 1.125 74 L CA 0.426 55.293 54.840 0.045 0.000 0.835 74 L CB -0.714 41.309 42.059 -0.060 0.000 0.953 74 L HN 0.011 nan 8.230 nan 0.000 0.454 75 A N 1.373 124.208 122.820 0.026 0.000 1.893 75 A HA -0.293 4.027 4.320 -0.000 0.000 0.222 75 A C 2.216 179.742 177.584 -0.097 0.000 1.309 75 A CA 2.202 54.223 52.037 -0.028 0.000 0.681 75 A CB -1.082 17.891 19.000 -0.045 0.000 0.842 75 A HN 0.401 nan 8.150 nan 0.000 0.468 76 L N -2.310 118.782 121.223 -0.219 0.000 2.261 76 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 76 L C 2.351 178.892 176.870 -0.548 0.000 1.114 76 L CA 1.399 55.962 54.840 -0.461 0.000 0.777 76 L CB -0.412 41.251 42.059 -0.660 0.000 0.910 76 L HN 0.643 nan 8.230 nan 0.000 0.440 77 Y N -1.130 119.204 120.300 0.057 0.000 2.422 77 Y HA 0.306 4.856 4.550 -0.000 0.000 0.291 77 Y C 1.393 177.326 175.900 0.054 0.000 1.144 77 Y CA 0.202 58.345 58.100 0.071 0.000 1.208 77 Y CB 0.050 38.585 38.460 0.125 0.000 1.195 77 Y HN -0.065 nan 8.280 nan 0.000 0.535 78 A N 1.355 124.290 122.820 0.192 0.000 3.258 78 A HA 0.374 4.694 4.320 -0.000 0.000 0.318 78 A C -2.023 175.601 177.584 0.066 0.000 0.990 78 A CA -1.171 50.936 52.037 0.118 0.000 0.885 78 A CB -0.043 19.029 19.000 0.120 0.000 1.090 78 A HN 0.044 nan 8.150 nan 0.000 0.479 79 P HA -0.208 nan 4.420 nan 0.000 0.216 79 P C 0.617 177.932 177.300 0.025 0.000 1.150 79 P CA 1.429 64.534 63.100 0.008 0.000 0.837 79 P CB 0.213 31.901 31.700 -0.020 0.000 0.786 80 Q N -0.520 119.307 119.800 0.045 0.000 2.212 80 Q HA 0.486 4.825 4.340 -0.000 0.000 0.213 80 Q C 0.711 176.791 176.000 0.134 0.000 0.874 80 Q CA -0.613 55.234 55.803 0.074 0.000 0.965 80 Q CB -0.882 27.892 28.738 0.060 0.000 1.074 80 Q HN 0.137 nan 8.270 nan 0.000 0.473 81 A N 0.452 123.326 122.820 0.091 0.000 2.292 81 A HA 0.638 4.958 4.320 -0.000 0.000 0.265 81 A C -0.048 177.533 177.584 -0.005 0.000 1.133 81 A CA -0.135 51.950 52.037 0.080 0.000 0.807 81 A CB 0.425 19.452 19.000 0.045 0.000 1.102 81 A HN 0.237 nan 8.150 nan 0.000 0.502 82 T N 0.177 114.671 114.554 -0.099 0.000 3.031 82 T HA 0.444 4.794 4.350 -0.000 0.000 0.305 82 T C -0.976 173.657 174.700 -0.112 0.000 0.985 82 T CA -0.279 61.731 62.100 -0.150 0.000 1.008 82 T CB 1.078 69.744 68.868 -0.337 0.000 1.005 82 T HN 0.454 nan 8.240 nan 0.000 0.444 83 V N 4.971 124.841 119.914 -0.073 0.000 2.432 83 V HA 0.412 4.532 4.120 -0.000 0.000 0.275 83 V C -0.044 176.020 176.094 -0.050 0.000 1.043 83 V CA -0.819 61.445 62.300 -0.060 0.000 0.925 83 V CB 1.103 32.897 31.823 -0.047 0.000 0.985 83 V HN 0.744 nan 8.190 nan 0.000 0.466 84 N N 4.551 123.222 118.700 -0.049 0.000 2.446 84 N HA 0.370 5.110 4.740 -0.000 0.000 0.265 84 N C -0.393 175.118 175.510 0.001 0.000 0.975 84 N CA -0.525 52.508 53.050 -0.028 0.000 0.928 84 N CB 2.045 40.507 38.487 -0.042 0.000 1.160 84 N HN 0.560 nan 8.380 nan 0.000 0.495 85 R N 2.677 123.207 120.500 0.050 0.000 2.340 85 R HA 0.432 4.772 4.340 -0.000 0.000 0.300 85 R C -0.510 175.863 176.300 0.123 0.000 1.069 85 R CA -0.175 56.012 56.100 0.145 0.000 0.984 85 R CB 0.530 30.930 30.300 0.168 0.000 1.003 85 R HN 0.445 nan 8.270 nan 0.000 0.459 86 I N 2.396 123.066 120.570 0.166 0.000 2.730 86 I HA 0.397 4.567 4.170 -0.000 0.000 0.298 86 I C -0.796 175.420 176.117 0.165 0.000 1.089 86 I CA -0.721 60.642 61.300 0.105 0.000 1.041 86 I CB 1.948 39.954 38.000 0.010 0.000 1.235 86 I HN 0.679 nan 8.210 nan 0.000 0.423 87 D N 3.201 123.664 120.400 0.105 0.000 2.623 87 D HA 0.284 4.924 4.640 -0.000 0.000 0.241 87 D C -0.332 176.024 176.300 0.094 0.000 1.241 87 D CA -0.198 53.862 54.000 0.100 0.000 0.788 87 D CB 1.297 42.151 40.800 0.089 0.000 1.413 87 D HN 0.485 nan 8.370 nan 0.000 0.429 88 N N 2.429 121.199 118.700 0.115 0.000 2.698 88 N HA -0.264 4.476 4.740 -0.000 0.000 0.258 88 N C -0.326 175.394 175.510 0.351 0.000 0.978 88 N CA 1.113 54.303 53.050 0.232 0.000 0.777 88 N CB -0.683 37.893 38.487 0.149 0.000 0.907 88 N HN 0.564 nan 8.380 nan 0.000 0.543 89 Y N -3.052 117.268 120.300 0.033 0.000 4.879 89 Y HA -0.321 4.229 4.550 -0.000 0.000 0.235 89 Y C 0.911 176.828 175.900 0.028 0.000 0.988 89 Y CA 1.646 59.763 58.100 0.028 0.000 1.960 89 Y CB -1.561 36.912 38.460 0.021 0.000 1.534 89 Y HN 0.466 nan 8.280 nan 0.000 0.550 90 E N 0.288 120.580 120.200 0.153 0.000 2.191 90 E HA 0.486 4.836 4.350 -0.000 0.000 0.278 90 E C -0.368 176.273 176.600 0.070 0.000 0.972 90 E CA -0.574 55.886 56.400 0.101 0.000 0.804 90 E CB 1.195 30.946 29.700 0.085 0.000 1.110 90 E HN -0.008 nan 8.360 nan 0.000 0.394 91 V N 6.186 126.134 119.914 0.056 0.000 2.266 91 V HA -0.064 4.055 4.120 -0.000 0.000 0.240 91 V C 1.214 177.331 176.094 0.038 0.000 1.225 91 V CA 0.355 62.679 62.300 0.040 0.000 1.237 91 V CB 0.207 32.047 31.823 0.028 0.000 1.343 91 V HN 0.644 nan 8.190 nan 0.000 0.496 92 V N 3.992 123.934 119.914 0.046 0.000 2.809 92 V HA 0.246 4.366 4.120 -0.000 0.000 0.256 92 V C 1.130 177.239 176.094 0.025 0.000 1.080 92 V CA 1.675 63.995 62.300 0.034 0.000 1.102 92 V CB 0.024 31.866 31.823 0.031 0.000 0.705 92 V HN 0.768 nan 8.190 nan 0.000 0.475 93 G N -0.318 108.503 108.800 0.034 0.000 2.620 93 G HA2 0.582 4.542 3.960 -0.000 0.000 0.301 93 G HA3 0.582 4.542 3.960 -0.000 0.000 0.301 93 G C -1.281 173.629 174.900 0.016 0.000 1.347 93 G CA -0.635 44.480 45.100 0.025 0.000 0.971 93 G HN 0.131 nan 8.290 nan 0.000 0.488 94 K N 0.923 121.325 120.400 0.003 0.000 2.761 94 K HA 0.458 4.778 4.320 -0.000 0.000 0.257 94 K C -0.492 176.098 176.600 -0.017 0.000 1.053 94 K CA -0.468 55.811 56.287 -0.013 0.000 1.035 94 K CB 0.951 33.438 32.500 -0.020 0.000 1.267 94 K HN 0.706 nan 8.250 nan 0.000 0.505 95 S N 2.630 118.319 115.700 -0.018 0.000 2.621 95 S HA 0.616 5.086 4.470 -0.000 0.000 0.302 95 S C -0.465 174.120 174.600 -0.026 0.000 1.093 95 S CA -0.988 57.202 58.200 -0.018 0.000 1.017 95 S CB 2.253 65.447 63.200 -0.011 0.000 1.077 95 S HN 0.638 nan 8.310 nan 0.000 0.517 96 R N 0.266 120.754 120.500 -0.020 0.000 2.711 96 R HA 0.548 4.888 4.340 -0.000 0.000 0.284 96 R C -3.036 173.255 176.300 -0.015 0.000 0.968 96 R CA -2.279 53.811 56.100 -0.017 0.000 0.924 96 R CB 1.274 31.570 30.300 -0.007 0.000 1.162 96 R HN 0.428 nan 8.270 nan 0.000 0.465 97 P HA 0.069 nan 4.420 nan 0.000 0.265 97 P C -1.246 176.044 177.300 -0.016 0.000 1.222 97 P CA 0.378 63.468 63.100 -0.018 0.000 0.767 97 P CB 1.010 32.702 31.700 -0.013 0.000 0.801 98 S N 2.859 118.549 115.700 -0.017 0.000 2.617 98 S HA 0.354 4.824 4.470 -0.000 0.000 0.283 98 S C -0.143 174.445 174.600 -0.020 0.000 1.189 98 S CA -0.694 57.497 58.200 -0.016 0.000 1.036 98 S CB 0.640 63.833 63.200 -0.011 0.000 1.014 98 S HN 0.314 nan 8.310 nan 0.000 0.522 99 L N 5.344 126.553 121.223 -0.024 0.000 2.477 99 L HA 0.306 4.646 4.340 -0.000 0.000 0.272 99 L C -1.946 174.916 176.870 -0.013 0.000 1.157 99 L CA -1.088 53.734 54.840 -0.030 0.000 0.889 99 L CB -0.021 42.014 42.059 -0.040 0.000 1.158 99 L HN 0.391 nan 8.230 nan 0.000 0.473 100 P HA 0.171 nan 4.420 nan 0.000 0.278 100 P C -0.637 176.675 177.300 0.019 0.000 1.266 100 P CA -0.334 62.773 63.100 0.012 0.000 0.807 100 P CB 0.683 32.398 31.700 0.026 0.000 1.094 101 E N 0.057 120.272 120.200 0.025 0.000 2.474 101 E HA 0.103 4.453 4.350 -0.000 0.000 0.195 101 E C 0.208 176.837 176.600 0.047 0.000 1.039 101 E CA 0.087 56.505 56.400 0.030 0.000 0.881 101 E CB 0.295 30.008 29.700 0.020 0.000 0.970 101 E HN 0.315 nan 8.360 nan 0.000 0.486 102 R N 0.542 121.078 120.500 0.060 0.000 2.536 102 R HA 0.404 4.744 4.340 -0.000 0.000 0.269 102 R C -1.798 174.569 176.300 0.111 0.000 1.113 102 R CA -0.325 55.826 56.100 0.085 0.000 0.948 102 R CB 1.024 31.361 30.300 0.061 0.000 1.237 102 R HN -0.058 nan 8.270 nan 0.000 0.441 103 I N 3.654 124.323 120.570 0.165 0.000 2.418 103 I HA 0.422 4.592 4.170 -0.000 0.000 0.287 103 I C -0.738 175.523 176.117 0.240 0.000 1.008 103 I CA -0.642 60.772 61.300 0.190 0.000 1.104 103 I CB 1.678 39.782 38.000 0.175 0.000 1.264 103 I HN 0.597 nan 8.210 nan 0.000 0.438 104 D N 4.501 125.024 120.400 0.205 0.000 2.433 104 D HA 0.433 5.073 4.640 -0.000 0.000 0.236 104 D C 0.605 177.010 176.300 0.174 0.000 1.026 104 D CA -0.274 53.840 54.000 0.190 0.000 0.884 104 D CB 1.833 42.714 40.800 0.134 0.000 1.384 104 D HN 0.570 nan 8.370 nan 0.000 0.477 105 N N -1.187 117.606 118.700 0.156 0.000 2.624 105 N HA -0.302 4.438 4.740 -0.000 0.000 0.222 105 N C 1.257 176.809 175.510 0.070 0.000 0.908 105 N CA 1.770 54.884 53.050 0.106 0.000 1.919 105 N CB -1.039 37.496 38.487 0.080 0.000 0.893 105 N HN 0.316 nan 8.380 nan 0.000 0.549 106 V N -1.676 118.273 119.914 0.059 0.000 2.725 106 V HA 0.283 4.403 4.120 -0.000 0.000 0.247 106 V C 1.015 177.118 176.094 0.014 0.000 1.058 106 V CA 0.630 62.905 62.300 -0.042 0.000 1.080 106 V CB -0.361 31.343 31.823 -0.198 0.000 0.713 106 V HN 0.250 nan 8.190 nan 0.000 0.465 107 L N 0.900 122.177 121.223 0.089 0.000 2.439 107 L HA 0.481 4.821 4.340 -0.000 0.000 0.261 107 L C -0.330 176.628 176.870 0.147 0.000 1.153 107 L CA -0.429 54.432 54.840 0.034 0.000 0.808 107 L CB 1.387 43.328 42.059 -0.195 0.000 1.126 107 L HN -0.005 nan 8.230 nan 0.000 0.460 108 V N 0.828 120.797 119.914 0.091 0.000 2.409 108 V HA 0.139 4.259 4.120 -0.000 0.000 0.291 108 V C -0.044 176.194 176.094 0.240 0.000 1.020 108 V CA -0.767 61.643 62.300 0.183 0.000 0.848 108 V CB 1.706 33.584 31.823 0.091 0.000 0.990 108 V HN 0.910 nan 8.190 nan 0.000 0.430 109 C N 8.156 127.713 119.300 0.429 0.000 2.634 109 C HA 0.190 4.650 4.460 -0.000 0.000 0.418 109 C C -0.474 174.606 174.990 0.149 0.000 1.373 109 C CA -0.644 58.597 59.018 0.372 0.000 1.756 109 C CB 0.404 28.272 27.740 0.213 0.000 2.589 109 C HN 0.826 nan 8.230 nan 0.000 0.602 110 P HA -0.060 nan 4.420 nan 0.000 0.221 110 P C 0.074 177.274 177.300 -0.167 0.000 1.150 110 P CA 0.889 63.769 63.100 -0.367 0.000 0.800 110 P CB -0.165 31.008 31.700 -0.878 0.000 0.787 111 N N 0.176 118.826 118.700 -0.082 0.000 2.406 111 N HA -0.035 4.705 4.740 -0.000 0.000 0.274 111 N C 1.040 176.710 175.510 0.267 0.000 1.249 111 N CA 0.345 53.502 53.050 0.179 0.000 0.951 111 N CB -0.046 38.626 38.487 0.309 0.000 1.241 111 N HN -0.047 nan 8.380 nan 0.000 0.485 112 S N 2.642 118.446 115.700 0.172 0.000 2.465 112 S HA -0.169 4.301 4.470 -0.000 0.000 0.241 112 S C 1.328 176.049 174.600 0.201 0.000 1.000 112 S CA 0.939 59.229 58.200 0.150 0.000 0.964 112 S CB -0.179 63.046 63.200 0.042 0.000 0.763 112 S HN 0.623 nan 8.310 nan 0.000 0.512 113 N N 0.253 119.047 118.700 0.158 0.000 2.336 113 N HA 0.152 4.892 4.740 -0.000 0.000 0.189 113 N C 0.061 175.619 175.510 0.080 0.000 1.113 113 N CA -0.208 52.909 53.050 0.111 0.000 0.858 113 N CB -0.026 38.510 38.487 0.082 0.000 0.970 113 N HN 0.522 nan 8.380 nan 0.000 0.471 114 C N 0.171 119.509 119.300 0.062 0.000 2.662 114 C HA 0.128 4.588 4.460 -0.000 0.000 0.420 114 C C 2.217 177.118 174.990 -0.147 0.000 1.314 114 C CA -0.644 58.333 59.018 -0.069 0.000 1.963 114 C CB -0.903 26.717 27.740 -0.199 0.000 2.686 114 C HN 0.493 nan 8.230 nan 0.000 0.609 115 I N 4.321 124.814 120.570 -0.129 0.000 2.614 115 I HA -0.091 4.079 4.170 -0.000 0.000 0.258 115 I C 2.458 178.396 176.117 -0.299 0.000 1.189 115 I CA 2.137 63.342 61.300 -0.160 0.000 1.462 115 I CB -0.116 37.804 38.000 -0.134 0.000 1.092 115 I HN 0.905 nan 8.210 nan 0.000 0.442 116 S N -0.873 114.550 115.700 -0.462 0.000 2.400 116 S HA -0.274 4.196 4.470 -0.000 0.000 0.232 116 S C 1.950 176.371 174.600 -0.299 0.000 1.025 116 S CA 1.528 59.410 58.200 -0.529 0.000 0.993 116 S CB -1.158 61.749 63.200 -0.489 0.000 0.808 116 S HN 0.656 nan 8.310 nan 0.000 0.478 117 H N 1.833 120.846 119.070 -0.096 0.000 2.321 117 H HA 0.163 4.719 4.556 -0.000 0.000 0.300 117 H C 2.288 177.578 175.328 -0.062 0.000 1.087 117 H CA 1.145 57.156 56.048 -0.061 0.000 1.319 117 H CB -0.215 29.525 29.762 -0.036 0.000 1.379 117 H HN 0.605 nan 8.280 nan 0.000 0.501 118 A N 0.577 123.424 122.820 0.046 0.000 2.307 118 A HA 0.047 4.366 4.320 -0.000 0.000 0.218 118 A C 0.212 177.779 177.584 -0.029 0.000 1.228 118 A CA 0.085 52.128 52.037 0.010 0.000 0.857 118 A CB 0.295 19.299 19.000 0.006 0.000 0.897 118 A HN 0.217 nan 8.150 nan 0.000 0.495 119 E N -0.113 120.046 120.200 -0.068 0.000 2.244 119 E HA 0.337 4.687 4.350 -0.000 0.000 0.266 119 E C -2.652 173.896 176.600 -0.086 0.000 0.914 119 E CA -2.250 54.095 56.400 -0.091 0.000 0.794 119 E CB 0.884 30.497 29.700 -0.146 0.000 1.210 119 E HN -0.077 nan 8.360 nan 0.000 0.414 120 P HA -0.004 nan 4.420 nan 0.000 0.246 120 P C -0.473 176.802 177.300 -0.041 0.000 1.675 120 P CA 0.287 63.364 63.100 -0.039 0.000 0.908 120 P CB -0.320 31.365 31.700 -0.024 0.000 1.890 121 V N -4.278 115.594 119.914 -0.069 0.000 3.102 121 V HA 0.640 4.760 4.120 -0.000 0.000 0.312 121 V C -0.147 175.941 176.094 -0.010 0.000 1.135 121 V CA -1.022 61.252 62.300 -0.044 0.000 1.022 121 V CB 2.160 33.896 31.823 -0.145 0.000 1.056 121 V HN -0.164 nan 8.190 nan 0.000 0.436 122 S N 1.992 117.732 115.700 0.066 0.000 2.508 122 S HA 0.577 5.047 4.470 -0.000 0.000 0.284 122 S C 0.355 175.053 174.600 0.163 0.000 1.192 122 S CA -0.157 58.098 58.200 0.092 0.000 1.070 122 S CB 1.210 64.465 63.200 0.091 0.000 1.004 122 S HN 1.388 nan 8.310 nan 0.000 0.493 123 S N 2.526 118.319 115.700 0.154 0.000 2.576 123 S HA 0.469 4.939 4.470 -0.000 0.000 0.272 123 S C 0.056 174.761 174.600 0.175 0.000 1.352 123 S CA -0.525 57.790 58.200 0.192 0.000 1.021 123 S CB 0.890 64.264 63.200 0.289 0.000 0.887 123 S HN 0.593 nan 8.310 nan 0.000 0.542 124 S N 0.954 116.657 115.700 0.006 0.000 2.562 124 S HA 0.674 5.144 4.470 -0.000 0.000 0.274 124 S C -1.938 172.513 174.600 -0.248 0.000 1.160 124 S CA -0.804 57.398 58.200 0.004 0.000 0.933 124 S CB 0.298 63.466 63.200 -0.052 0.000 1.100 124 S HN 0.596 nan 8.310 nan 0.000 0.468 125 F N 2.200 122.181 119.950 0.053 0.000 2.569 125 F HA 0.729 5.256 4.527 -0.000 0.000 0.312 125 F C 0.430 176.253 175.800 0.039 0.000 1.109 125 F CA -0.646 57.387 58.000 0.056 0.000 0.919 125 F CB 2.029 41.081 39.000 0.086 0.000 1.211 125 F HN 0.739 nan 8.300 nan 0.000 0.446 126 A N 2.479 125.410 122.820 0.184 0.000 2.363 126 A HA 0.673 4.993 4.320 -0.000 0.000 0.270 126 A C -0.685 176.986 177.584 0.145 0.000 1.121 126 A CA -0.459 51.648 52.037 0.115 0.000 0.800 126 A CB 0.320 19.356 19.000 0.060 0.000 1.052 126 A HN 0.551 nan 8.150 nan 0.000 0.493 127 V N 3.059 123.032 119.914 0.100 0.000 2.472 127 V HA 0.646 4.766 4.120 -0.000 0.000 0.290 127 V C 0.399 176.521 176.094 0.048 0.000 1.037 127 V CA -0.523 61.821 62.300 0.074 0.000 0.908 127 V CB 1.268 33.119 31.823 0.047 0.000 0.985 127 V HN 0.945 nan 8.190 nan 0.000 0.454 128 R N 2.933 123.459 120.500 0.042 0.000 2.510 128 R HA 0.473 4.813 4.340 -0.000 0.000 0.287 128 R C -1.110 175.204 176.300 0.023 0.000 1.084 128 R CA -0.846 55.272 56.100 0.030 0.000 0.934 128 R CB 1.697 32.017 30.300 0.035 0.000 1.201 128 R HN 0.680 nan 8.270 nan 0.000 0.431 129 K N 3.697 124.102 120.400 0.009 0.000 2.144 129 K HA 0.391 4.710 4.320 -0.000 0.000 0.270 129 K C -0.972 175.636 176.600 0.013 0.000 1.005 129 K CA -0.255 56.034 56.287 0.003 0.000 0.932 129 K CB 0.806 33.300 32.500 -0.010 0.000 1.021 129 K HN 0.728 nan 8.250 nan 0.000 0.462 130 R N 1.570 122.082 120.500 0.019 0.000 2.663 130 R HA 0.636 4.976 4.340 -0.000 0.000 0.267 130 R C -1.217 175.098 176.300 0.025 0.000 1.038 130 R CA -0.959 55.154 56.100 0.022 0.000 0.886 130 R CB 0.760 31.076 30.300 0.026 0.000 1.249 130 R HN 0.555 nan 8.270 nan 0.000 0.463 131 A N 2.339 125.170 122.820 0.019 0.000 2.572 131 A HA 0.050 4.370 4.320 -0.000 0.000 0.256 131 A C -0.017 177.584 177.584 0.029 0.000 1.041 131 A CA 1.012 53.060 52.037 0.019 0.000 0.790 131 A CB -0.953 18.055 19.000 0.014 0.000 0.947 131 A HN 1.002 nan 8.150 nan 0.000 0.518 132 N N -0.707 118.014 118.700 0.035 0.000 2.938 132 N HA -0.165 4.575 4.740 -0.000 0.000 0.195 132 N C -0.318 175.249 175.510 0.095 0.000 0.990 132 N CA 2.039 55.118 53.050 0.049 0.000 1.020 132 N CB -0.967 37.540 38.487 0.034 0.000 0.986 132 N HN 1.125 nan 8.380 nan 0.000 0.575 133 D N -1.324 119.148 120.400 0.120 0.000 2.792 133 D HA 0.350 4.989 4.640 -0.000 0.000 0.335 133 D C -1.411 175.006 176.300 0.194 0.000 1.353 133 D CA -0.603 53.559 54.000 0.270 0.000 0.839 133 D CB 0.414 41.332 40.800 0.196 0.000 1.396 133 D HN -0.099 nan 8.370 nan 0.000 0.479 134 I N 0.479 121.263 120.570 0.357 0.000 2.404 134 I HA 0.591 4.761 4.170 -0.000 0.000 0.293 134 I C 0.254 176.476 176.117 0.175 0.000 0.992 134 I CA -0.874 60.492 61.300 0.109 0.000 1.149 134 I CB 0.736 38.660 38.000 -0.125 0.000 1.315 134 I HN 0.659 nan 8.210 nan 0.000 0.446 135 A N 7.930 130.812 122.820 0.103 0.000 2.276 135 A HA 0.710 5.030 4.320 -0.000 0.000 0.300 135 A C -0.430 177.226 177.584 0.121 0.000 1.235 135 A CA -0.362 51.737 52.037 0.104 0.000 0.867 135 A CB 0.254 19.294 19.000 0.066 0.000 1.137 135 A HN 0.688 nan 8.150 nan 0.000 0.527 136 L N 2.896 124.222 121.223 0.172 0.000 2.305 136 L HA 0.466 4.805 4.340 -0.000 0.000 0.284 136 L C 0.204 177.330 176.870 0.427 0.000 1.013 136 L CA -0.377 54.614 54.840 0.252 0.000 0.819 136 L CB 1.690 43.808 42.059 0.098 0.000 1.227 136 L HN 0.770 nan 8.230 nan 0.000 0.417 137 K N 3.613 124.241 120.400 0.380 0.000 2.339 137 K HA 0.314 4.634 4.320 -0.000 0.000 0.264 137 K C -0.525 176.168 176.600 0.155 0.000 0.986 137 K CA -0.568 55.878 56.287 0.266 0.000 0.866 137 K CB 1.399 33.957 32.500 0.096 0.000 1.103 137 K HN 0.680 nan 8.250 nan 0.000 0.441 138 C N 5.100 124.422 119.300 0.038 0.000 2.596 138 C HA 0.038 4.498 4.460 -0.000 0.000 0.414 138 C C 1.823 176.610 174.990 -0.338 0.000 1.396 138 C CA 0.087 58.787 59.018 -0.530 0.000 1.698 138 C CB -0.302 27.277 27.740 -0.268 0.000 2.572 138 C HN 1.154 nan 8.230 nan 0.000 0.604 139 K N 3.134 123.254 120.400 -0.467 0.000 2.147 139 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 139 K C 1.032 177.319 176.600 -0.521 0.000 1.049 139 K CA 2.001 58.009 56.287 -0.464 0.000 0.936 139 K CB -0.140 31.994 32.500 -0.610 0.000 0.722 139 K HN 0.911 nan 8.250 nan 0.000 0.446 140 Y N 0.045 120.241 120.300 -0.174 0.000 2.163 140 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 140 Y C 2.734 178.586 175.900 -0.080 0.000 1.112 140 Y CA 1.142 59.171 58.100 -0.118 0.000 1.104 140 Y CB -0.497 37.882 38.460 -0.134 0.000 1.016 140 Y HN 0.326 nan 8.280 nan 0.000 0.497 141 C N -0.201 119.150 119.300 0.084 0.000 2.562 141 C HA 0.207 4.667 4.460 -0.000 0.000 0.266 141 C C 0.948 175.957 174.990 0.032 0.000 1.382 141 C CA -0.041 59.018 59.018 0.067 0.000 1.742 141 C CB -1.251 26.551 27.740 0.103 0.000 1.812 141 C HN 0.688 nan 8.230 nan 0.000 0.559 142 E N -0.257 119.939 120.200 -0.007 0.000 3.370 142 E HA -0.184 4.166 4.350 -0.000 0.000 0.291 142 E C -0.440 176.146 176.600 -0.023 0.000 0.916 142 E CA 0.808 57.193 56.400 -0.026 0.000 0.981 142 E CB -0.766 28.915 29.700 -0.032 0.000 1.498 142 E HN 0.694 nan 8.360 nan 0.000 0.452 143 K N 1.239 121.645 120.400 0.010 0.000 2.185 143 K HA 0.312 4.632 4.320 -0.000 0.000 0.271 143 K C 0.072 176.545 176.600 -0.212 0.000 1.013 143 K CA -0.076 56.125 56.287 -0.142 0.000 0.943 143 K CB 1.145 33.543 32.500 -0.170 0.000 0.998 143 K HN 0.144 nan 8.250 nan 0.000 0.468 144 E N 1.912 121.872 120.200 -0.400 0.000 2.166 144 E HA 0.415 4.765 4.350 -0.000 0.000 0.275 144 E C -1.258 175.060 176.600 -0.471 0.000 0.941 144 E CA -0.500 55.765 56.400 -0.224 0.000 0.784 144 E CB 0.685 30.326 29.700 -0.099 0.000 1.115 144 E HN 0.258 nan 8.360 nan 0.000 0.399 145 F N 1.217 121.234 119.950 0.112 0.000 2.593 145 F HA 0.314 4.841 4.527 -0.000 0.000 0.320 145 F C 0.431 176.254 175.800 0.039 0.000 1.060 145 F CA -0.999 57.041 58.000 0.068 0.000 0.940 145 F CB 1.920 40.963 39.000 0.072 0.000 1.268 145 F HN 0.281 nan 8.300 nan 0.000 0.475 146 S N 1.045 116.863 115.700 0.196 0.000 2.564 146 S HA 0.025 4.495 4.470 -0.000 0.000 0.278 146 S C 1.400 176.021 174.600 0.036 0.000 1.333 146 S CA -0.428 57.821 58.200 0.081 0.000 1.048 146 S CB 0.205 63.403 63.200 -0.003 0.000 0.900 146 S HN 0.828 nan 8.310 nan 0.000 0.505 147 H N 4.304 123.380 119.070 0.011 0.000 2.518 147 H HA -0.039 4.517 4.556 -0.000 0.000 0.289 147 H C 1.078 176.378 175.328 -0.046 0.000 1.051 147 H CA 1.409 57.429 56.048 -0.047 0.000 1.280 147 H CB -0.371 29.345 29.762 -0.075 0.000 1.380 147 H HN 0.591 nan 8.280 nan 0.000 0.566 148 N N 0.913 119.235 118.700 -0.630 0.000 2.270 148 N HA -0.069 4.671 4.740 -0.000 0.000 0.181 148 N C 2.073 177.483 175.510 -0.167 0.000 1.016 148 N CA 1.042 53.848 53.050 -0.406 0.000 0.870 148 N CB 0.136 38.399 38.487 -0.373 0.000 0.979 148 N HN 0.258 nan 8.380 nan 0.000 0.431 149 V N 0.728 120.578 119.914 -0.107 0.000 2.346 149 V HA -0.105 4.015 4.120 -0.000 0.000 0.244 149 V C 2.484 178.520 176.094 -0.098 0.000 1.037 149 V CA 0.909 63.175 62.300 -0.056 0.000 1.029 149 V CB -0.456 31.388 31.823 0.036 0.000 0.663 149 V HN -0.008 nan 8.190 nan 0.000 0.454 150 V N -0.101 119.746 119.914 -0.112 0.000 2.255 150 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 150 V C 2.357 178.378 176.094 -0.122 0.000 1.051 150 V CA 1.732 63.924 62.300 -0.181 0.000 1.018 150 V CB -0.681 30.975 31.823 -0.279 0.000 0.641 150 V HN 0.383 nan 8.190 nan 0.000 0.445 151 L N 0.377 121.555 121.223 -0.073 0.000 2.275 151 L HA 0.187 4.527 4.340 -0.000 0.000 0.215 151 L C 1.591 178.452 176.870 -0.015 0.000 1.119 151 L CA 0.700 55.531 54.840 -0.015 0.000 0.790 151 L CB -1.429 40.646 42.059 0.027 0.000 0.919 151 L HN 0.284 nan 8.230 nan 0.000 0.443 152 A N 1.371 124.164 122.820 -0.045 0.000 2.572 152 A HA -0.017 4.303 4.320 -0.000 0.000 0.256 152 A C 0.731 178.298 177.584 -0.027 0.000 1.041 152 A CA -0.014 52.000 52.037 -0.038 0.000 0.790 152 A CB -1.075 17.895 19.000 -0.051 0.000 0.947 152 A HN 0.622 nan 8.150 nan 0.000 0.518 153 N N 0.000 118.693 118.700 -0.011 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 153 N CB 0.000 38.490 38.487 0.004 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667