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 2gfb_1_G DATA FIRST_RESID 1 DATA SEQUENCE QIQMTQSPSS LSASLGERVS LTcRASQEIS GYLSWLQQKP DGTIKRLIYA DATA SEQUENCE ASTLDSGVPK RFSGSRSGSD YSLTISSLES EDFADYYcLQ YASSPYTFGG DATA SEQUENCE GTKLEILRGG AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 2 I N 1.865 122.430 120.570 -0.008 0.000 2.396 2 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 2 I C 0.296 176.410 176.117 -0.004 0.000 0.999 2 I CA -0.804 60.489 61.300 -0.011 0.000 1.310 2 I CB 1.254 39.238 38.000 -0.026 0.000 1.404 2 I HN 0.049 nan 8.210 nan 0.000 0.496 3 Q N 6.420 126.222 119.800 0.004 0.000 2.274 3 Q HA 0.444 4.784 4.340 -0.000 0.000 0.256 3 Q C -0.656 175.352 176.000 0.014 0.000 0.927 3 Q CA -0.499 55.314 55.803 0.016 0.000 0.939 3 Q CB 1.948 30.700 28.738 0.023 0.000 1.201 3 Q HN 0.436 nan 8.270 nan 0.000 0.426 4 M N 1.975 121.586 119.600 0.018 0.000 2.180 4 M HA 0.314 4.794 4.480 -0.000 0.000 0.350 4 M C -0.254 176.075 176.300 0.048 0.000 1.125 4 M CA -0.325 54.983 55.300 0.013 0.000 1.031 4 M CB 1.102 33.693 32.600 -0.016 0.000 1.623 4 M HN 0.280 nan 8.290 nan 0.000 0.451 5 T N 3.463 118.052 114.554 0.059 0.000 2.788 5 T HA 0.404 4.754 4.350 -0.000 0.000 0.296 5 T C -0.209 174.552 174.700 0.102 0.000 1.009 5 T CA -0.500 61.646 62.100 0.076 0.000 0.949 5 T CB 1.139 70.048 68.868 0.070 0.000 0.946 5 T HN 0.592 nan 8.240 nan 0.000 0.453 6 Q N 2.743 122.611 119.800 0.113 0.000 2.282 6 Q HA 0.651 4.991 4.340 -0.000 0.000 0.260 6 Q C -0.771 175.306 176.000 0.128 0.000 0.964 6 Q CA -0.658 55.238 55.803 0.154 0.000 0.880 6 Q CB 0.965 29.806 28.738 0.171 0.000 1.286 6 Q HN 0.726 nan 8.270 nan 0.000 0.445 7 S N 3.524 119.308 115.700 0.140 0.000 2.546 7 S HA 0.736 5.206 4.470 -0.000 0.000 0.274 7 S C -2.865 171.786 174.600 0.086 0.000 1.121 7 S CA -1.331 56.925 58.200 0.094 0.000 0.887 7 S CB 2.080 65.326 63.200 0.076 0.000 1.094 7 S HN 0.554 nan 8.310 nan 0.000 0.474 8 P HA 0.379 nan 4.420 nan 0.000 0.278 8 P C 0.385 177.711 177.300 0.043 0.000 1.258 8 P CA -0.597 62.528 63.100 0.042 0.000 0.811 8 P CB 1.146 32.862 31.700 0.027 0.000 1.063 9 S N 0.001 115.723 115.700 0.036 0.000 2.399 9 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 9 S C 1.065 175.678 174.600 0.022 0.000 1.022 9 S CA 1.126 59.343 58.200 0.028 0.000 0.983 9 S CB -0.448 62.768 63.200 0.027 0.000 0.803 9 S HN 0.806 nan 8.310 nan 0.000 0.480 10 S N -0.020 115.698 115.700 0.029 0.000 2.588 10 S HA 0.745 5.215 4.470 -0.000 0.000 0.269 10 S C -1.491 173.134 174.600 0.042 0.000 1.157 10 S CA -1.235 56.987 58.200 0.038 0.000 0.824 10 S CB 1.799 65.023 63.200 0.040 0.000 1.126 10 S HN 0.545 nan 8.310 nan 0.000 0.464 11 L N -2.356 118.902 121.223 0.059 0.000 2.724 11 L HA 0.893 5.233 4.340 -0.000 0.000 0.258 11 L C -1.283 175.639 176.870 0.086 0.000 0.967 11 L CA -0.638 54.235 54.840 0.056 0.000 0.891 11 L CB 1.518 43.596 42.059 0.032 0.000 1.456 11 L HN 0.623 nan 8.230 nan 0.000 0.416 12 S N 0.845 116.597 115.700 0.087 0.000 2.472 12 S HA 0.980 5.450 4.470 -0.000 0.000 0.303 12 S C -0.414 174.234 174.600 0.081 0.000 1.099 12 S CA -0.061 58.210 58.200 0.118 0.000 1.077 12 S CB 1.612 64.900 63.200 0.146 0.000 1.031 12 S HN 1.110 nan 8.310 nan 0.000 0.487 13 A N 2.164 125.029 122.820 0.075 0.000 2.486 13 A HA 0.785 5.105 4.320 -0.000 0.000 0.300 13 A C -0.250 177.351 177.584 0.028 0.000 1.048 13 A CA -0.730 51.329 52.037 0.036 0.000 0.696 13 A CB 1.287 20.295 19.000 0.012 0.000 1.278 13 A HN 0.624 nan 8.150 nan 0.000 0.405 14 S N 0.841 116.546 115.700 0.009 0.000 2.603 14 S HA 0.487 4.957 4.470 -0.000 0.000 0.268 14 S C 0.353 174.942 174.600 -0.018 0.000 1.317 14 S CA -0.491 57.704 58.200 -0.009 0.000 1.012 14 S CB 0.369 63.562 63.200 -0.012 0.000 0.926 14 S HN 0.548 nan 8.310 nan 0.000 0.539 15 L N 1.497 122.704 121.223 -0.028 0.000 2.461 15 L HA 0.357 4.697 4.340 -0.000 0.000 0.272 15 L C 1.628 178.478 176.870 -0.034 0.000 1.197 15 L CA 0.533 55.356 54.840 -0.029 0.000 0.836 15 L CB -0.218 41.821 42.059 -0.032 0.000 1.105 15 L HN 1.049 nan 8.230 nan 0.000 0.477 16 G N 1.162 109.938 108.800 -0.041 0.000 2.241 16 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 16 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 16 G C 0.301 175.169 174.900 -0.053 0.000 0.998 16 G CA -0.138 44.935 45.100 -0.045 0.000 0.621 16 G HN 0.624 nan 8.290 nan 0.000 0.519 17 E N 0.241 120.410 120.200 -0.052 0.000 2.369 17 E HA 0.471 4.821 4.350 -0.000 0.000 0.255 17 E C 0.546 177.096 176.600 -0.083 0.000 1.172 17 E CA -0.578 55.788 56.400 -0.056 0.000 0.932 17 E CB 0.761 30.434 29.700 -0.044 0.000 1.040 17 E HN 0.359 nan 8.360 nan 0.000 0.454 18 R N 0.693 121.142 120.500 -0.085 0.000 2.474 18 R HA 0.432 4.772 4.340 -0.000 0.000 0.295 18 R C -1.454 174.775 176.300 -0.118 0.000 0.980 18 R CA -0.454 55.578 56.100 -0.113 0.000 0.934 18 R CB 1.005 31.248 30.300 -0.095 0.000 1.101 18 R HN 0.228 nan 8.270 nan 0.000 0.469 19 V N 2.613 122.430 119.914 -0.162 0.000 2.638 19 V HA 0.361 4.481 4.120 -0.000 0.000 0.306 19 V C -0.988 174.987 176.094 -0.199 0.000 1.052 19 V CA -0.706 61.494 62.300 -0.167 0.000 0.885 19 V CB 2.288 33.991 31.823 -0.200 0.000 0.999 19 V HN 0.847 nan 8.190 nan 0.000 0.424 20 S N 5.825 121.429 115.700 -0.159 0.000 2.552 20 S HA 0.727 5.197 4.470 -0.000 0.000 0.314 20 S C -0.635 173.872 174.600 -0.154 0.000 1.099 20 S CA -0.540 57.559 58.200 -0.169 0.000 1.070 20 S CB 1.129 64.263 63.200 -0.110 0.000 0.998 20 S HN 0.514 nan 8.310 nan 0.000 0.474 21 L N 2.872 123.952 121.223 -0.239 0.000 2.325 21 L HA 0.667 5.007 4.340 -0.000 0.000 0.278 21 L C -0.081 176.768 176.870 -0.035 0.000 1.023 21 L CA -0.540 54.207 54.840 -0.155 0.000 0.811 21 L CB 1.726 43.620 42.059 -0.275 0.000 1.249 21 L HN 0.522 nan 8.230 nan 0.000 0.431 22 T N 0.060 114.726 114.554 0.187 0.000 2.876 22 T HA 0.484 4.834 4.350 -0.000 0.000 0.289 22 T C -0.956 173.988 174.700 0.406 0.000 1.014 22 T CA -0.466 61.810 62.100 0.293 0.000 0.986 22 T CB 1.835 70.797 68.868 0.157 0.000 1.021 22 T HN 0.512 nan 8.240 nan 0.000 0.458 23 c N 2.228 121.096 118.600 0.447 0.000 2.482 23 c HA 0.768 5.338 4.570 -0.000 0.000 0.317 23 c C -0.415 173.831 174.090 0.261 0.000 1.197 23 c CA -0.845 55.651 56.329 0.280 0.000 1.432 23 c CB 0.983 43.553 42.510 0.101 0.000 2.062 23 c HN 0.918 nan 8.230 nan 0.000 0.471 24 R N 1.980 122.583 120.500 0.172 0.000 2.832 24 R HA 0.866 5.206 4.340 -0.000 0.000 0.271 24 R C -0.624 175.736 176.300 0.100 0.000 0.996 24 R CA -0.233 55.969 56.100 0.170 0.000 0.977 24 R CB 1.132 31.506 30.300 0.122 0.000 1.168 24 R HN 0.803 nan 8.270 nan 0.000 0.482 25 A N 0.143 123.022 122.820 0.098 0.000 2.355 25 A HA 0.420 4.740 4.320 -0.000 0.000 0.324 25 A C 0.720 178.326 177.584 0.037 0.000 1.117 25 A CA -0.447 51.608 52.037 0.030 0.000 0.785 25 A CB 1.329 20.320 19.000 -0.015 0.000 1.254 25 A HN 0.855 nan 8.150 nan 0.000 0.453 26 S N 0.752 116.462 115.700 0.017 0.000 2.423 26 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 26 S C 0.626 175.234 174.600 0.013 0.000 1.014 26 S CA 1.281 59.491 58.200 0.017 0.000 0.965 26 S CB -0.423 62.784 63.200 0.011 0.000 0.785 26 S HN 1.016 nan 8.310 nan 0.000 0.495 27 Q N -0.963 118.840 119.800 0.005 0.000 2.534 27 Q HA 0.449 4.789 4.340 -0.000 0.000 0.290 27 Q C -1.522 174.476 176.000 -0.004 0.000 0.991 27 Q CA -1.085 54.718 55.803 0.001 0.000 0.783 27 Q CB 0.610 29.343 28.738 -0.009 0.000 1.470 27 Q HN -0.039 nan 8.270 nan 0.000 0.406 28 E N 1.605 121.802 120.200 -0.005 0.000 2.608 28 E HA -0.017 4.333 4.350 -0.000 0.000 0.259 28 E C 0.329 176.895 176.600 -0.056 0.000 0.951 28 E CA 0.713 57.106 56.400 -0.011 0.000 0.945 28 E CB 0.491 30.179 29.700 -0.019 0.000 0.916 28 E HN 0.639 nan 8.360 nan 0.000 0.477 29 I N -0.744 119.786 120.570 -0.067 0.000 4.338 29 I HA 0.119 4.289 4.170 -0.000 0.000 0.329 29 I C 0.046 176.024 176.117 -0.231 0.000 1.378 29 I CA -0.464 60.736 61.300 -0.166 0.000 1.170 29 I CB 0.338 38.206 38.000 -0.220 0.000 1.206 29 I HN 0.194 nan 8.210 nan 0.000 0.432 30 S N 2.053 117.684 115.700 -0.116 0.000 3.631 30 S HA -0.172 4.298 4.470 -0.000 0.000 0.366 30 S C 1.385 175.970 174.600 -0.024 0.000 0.993 30 S CA 0.909 59.034 58.200 -0.125 0.000 1.167 30 S CB -2.095 60.910 63.200 -0.326 0.000 0.909 30 S HN 1.510 nan 8.310 nan 0.000 0.478 31 G N -0.643 108.268 108.800 0.184 0.000 2.184 31 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.264 31 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.264 31 G C -0.101 174.924 174.900 0.209 0.000 0.975 31 G CA 0.403 45.689 45.100 0.310 0.000 0.642 31 G HN 0.695 nan 8.290 nan 0.000 0.536 32 Y N 0.344 120.425 120.300 -0.364 0.000 2.623 32 Y HA 0.596 5.146 4.550 -0.000 0.000 0.341 32 Y C 0.654 175.999 175.900 -0.925 0.000 1.292 32 Y CA -1.132 56.413 58.100 -0.925 0.000 1.840 32 Y CB 0.056 37.856 38.460 -1.100 0.000 1.865 32 Y HN 0.239 nan 8.280 nan 0.000 0.440 33 L N 1.466 122.504 121.223 -0.309 0.000 2.464 33 L HA 0.571 4.911 4.340 -0.000 0.000 0.266 33 L C -0.749 176.123 176.870 0.004 0.000 0.965 33 L CA -0.186 54.497 54.840 -0.262 0.000 0.833 33 L CB 2.023 43.744 42.059 -0.563 0.000 1.296 33 L HN 0.168 nan 8.230 nan 0.000 0.405 34 S N 3.350 119.038 115.700 -0.021 0.000 2.621 34 S HA 0.666 5.136 4.470 -0.000 0.000 0.302 34 S C -1.518 172.989 174.600 -0.155 0.000 1.093 34 S CA -0.387 57.839 58.200 0.043 0.000 1.017 34 S CB 1.642 64.870 63.200 0.047 0.000 1.077 34 S HN 0.591 nan 8.310 nan 0.000 0.517 35 W N 1.939 123.335 121.300 0.160 0.000 2.475 35 W HA 0.610 5.270 4.660 -0.000 0.000 0.320 35 W C -0.927 175.700 176.519 0.179 0.000 1.022 35 W CA -0.530 56.932 57.345 0.195 0.000 1.240 35 W CB 0.799 30.381 29.460 0.203 0.000 1.328 35 W HN 0.333 nan 8.180 nan 0.000 0.439 36 L N 2.874 124.348 121.223 0.418 0.000 2.322 36 L HA 0.672 5.012 4.340 -0.000 0.000 0.269 36 L C -0.254 176.766 176.870 0.250 0.000 1.012 36 L CA -1.438 53.568 54.840 0.277 0.000 0.815 36 L CB 1.676 43.873 42.059 0.230 0.000 1.295 36 L HN 0.389 nan 8.230 nan 0.000 0.438 37 Q N 0.863 120.684 119.800 0.034 0.000 2.321 37 Q HA 0.394 4.734 4.340 -0.000 0.000 0.270 37 Q C -1.167 174.743 176.000 -0.150 0.000 1.032 37 Q CA -0.768 54.882 55.803 -0.255 0.000 0.784 37 Q CB 2.425 30.849 28.738 -0.525 0.000 1.264 37 Q HN 0.582 nan 8.270 nan 0.000 0.448 38 Q N 3.050 122.779 119.800 -0.117 0.000 2.421 38 Q HA 0.242 4.582 4.340 -0.000 0.000 0.242 38 Q C -1.010 174.902 176.000 -0.147 0.000 1.024 38 Q CA -0.605 55.151 55.803 -0.078 0.000 0.891 38 Q CB 0.858 29.604 28.738 0.013 0.000 1.222 38 Q HN 0.495 nan 8.270 nan 0.000 0.483 39 K N 4.272 124.593 120.400 -0.133 0.000 2.380 39 K HA 0.069 4.389 4.320 -0.000 0.000 0.267 39 K C -1.843 174.687 176.600 -0.117 0.000 0.990 39 K CA -1.322 54.887 56.287 -0.130 0.000 0.946 39 K CB 0.602 33.059 32.500 -0.073 0.000 0.937 39 K HN 0.379 nan 8.250 nan 0.000 0.491 40 P HA -0.185 nan 4.420 nan 0.000 0.219 40 P C -0.127 177.156 177.300 -0.027 0.000 1.144 40 P CA 1.327 64.381 63.100 -0.076 0.000 0.806 40 P CB 0.089 31.794 31.700 0.010 0.000 0.771 41 D N -2.444 117.942 120.400 -0.023 0.000 2.340 41 D HA 0.079 4.719 4.640 -0.000 0.000 0.220 41 D C 1.467 177.751 176.300 -0.027 0.000 1.039 41 D CA 0.693 54.684 54.000 -0.016 0.000 0.866 41 D CB -0.709 40.085 40.800 -0.009 0.000 0.913 41 D HN 0.235 nan 8.370 nan 0.000 0.523 42 G N -0.465 108.310 108.800 -0.042 0.000 2.213 42 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.226 42 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.226 42 G C 0.426 175.292 174.900 -0.057 0.000 0.992 42 G CA 0.096 45.166 45.100 -0.050 0.000 0.632 42 G HN 0.408 nan 8.290 nan 0.000 0.511 43 T N 2.222 116.745 114.554 -0.050 0.000 2.793 43 T HA 0.426 4.776 4.350 -0.000 0.000 0.289 43 T C 0.812 175.476 174.700 -0.060 0.000 0.956 43 T CA 0.458 62.528 62.100 -0.049 0.000 1.177 43 T CB 0.668 69.511 68.868 -0.040 0.000 0.897 43 T HN 0.336 nan 8.240 nan 0.000 0.533 44 I N 3.910 124.446 120.570 -0.057 0.000 2.396 44 I HA 0.412 4.581 4.170 -0.000 0.000 0.292 44 I C 0.498 176.594 176.117 -0.035 0.000 0.999 44 I CA -0.429 60.841 61.300 -0.051 0.000 1.310 44 I CB 1.012 38.982 38.000 -0.051 0.000 1.404 44 I HN 0.340 nan 8.210 nan 0.000 0.496 45 K N 7.043 127.427 120.400 -0.027 0.000 2.619 45 K HA 0.299 4.619 4.320 -0.000 0.000 0.251 45 K C -1.017 175.579 176.600 -0.007 0.000 0.987 45 K CA -0.750 55.520 56.287 -0.029 0.000 0.844 45 K CB 1.844 34.316 32.500 -0.046 0.000 1.237 45 K HN 0.606 nan 8.250 nan 0.000 0.447 46 R N 3.862 124.361 120.500 -0.001 0.000 2.491 46 R HA 0.090 4.430 4.340 -0.000 0.000 0.283 46 R C 0.500 176.818 176.300 0.029 0.000 1.072 46 R CA -0.240 55.879 56.100 0.033 0.000 1.048 46 R CB 0.580 30.881 30.300 0.002 0.000 0.983 46 R HN 0.469 nan 8.270 nan 0.000 0.450 47 L N 4.686 125.954 121.223 0.074 0.000 2.349 47 L HA 0.366 4.706 4.340 -0.000 0.000 0.200 47 L C 0.482 177.413 176.870 0.102 0.000 1.064 47 L CA 0.944 55.787 54.840 0.005 0.000 0.821 47 L CB 0.029 42.049 42.059 -0.065 0.000 1.027 47 L HN 0.596 nan 8.230 nan 0.000 0.476 48 I N -1.078 119.624 120.570 0.220 0.000 2.686 48 I HA 0.266 4.436 4.170 -0.000 0.000 0.295 48 I C -1.251 175.056 176.117 0.316 0.000 1.114 48 I CA -0.959 60.491 61.300 0.250 0.000 1.038 48 I CB 2.377 40.557 38.000 0.299 0.000 1.238 48 I HN 0.024 nan 8.210 nan 0.000 0.420 49 Y N 3.297 123.663 120.300 0.110 0.000 2.605 49 Y HA 0.778 5.328 4.550 -0.000 0.000 0.343 49 Y C 0.305 176.291 175.900 0.144 0.000 1.036 49 Y CA -1.503 56.650 58.100 0.088 0.000 1.065 49 Y CB 1.293 39.725 38.460 -0.047 0.000 1.288 49 Y HN 0.740 nan 8.280 nan 0.000 0.481 50 A N 0.935 123.946 122.820 0.319 0.000 2.739 50 A HA 0.099 4.419 4.320 -0.000 0.000 0.296 50 A C 1.595 179.275 177.584 0.160 0.000 1.488 50 A CA 1.844 54.001 52.037 0.201 0.000 0.746 50 A CB -2.230 16.820 19.000 0.082 0.000 1.047 50 A HN 2.793 nan 8.150 nan 0.000 0.477 51 A N -2.531 120.426 122.820 0.227 0.000 3.310 51 A HA -0.238 4.082 4.320 -0.000 0.000 0.240 51 A C 2.121 179.869 177.584 0.274 0.000 0.530 51 A CA 2.942 55.173 52.037 0.323 0.000 1.129 51 A CB -2.215 17.048 19.000 0.439 0.000 1.333 51 A HN 2.565 nan 8.150 nan 0.000 0.674 52 S N -3.082 112.694 115.700 0.127 0.000 2.911 52 S HA 0.409 4.879 4.470 -0.000 0.000 0.261 52 S C 0.090 174.668 174.600 -0.036 0.000 1.021 52 S CA 0.775 59.019 58.200 0.073 0.000 1.222 52 S CB 0.045 63.284 63.200 0.064 0.000 1.171 52 S HN 0.854 nan 8.310 nan 0.000 0.669 53 T N 3.845 118.284 114.554 -0.192 0.000 2.727 53 T HA 0.526 4.876 4.350 -0.000 0.000 0.298 53 T C -0.203 174.314 174.700 -0.306 0.000 0.942 53 T CA -0.328 61.549 62.100 -0.371 0.000 0.997 53 T CB 0.609 68.977 68.868 -0.832 0.000 0.917 53 T HN 0.146 nan 8.240 nan 0.000 0.487 54 L N 3.852 125.024 121.223 -0.085 0.000 2.483 54 L HA 0.139 4.479 4.340 -0.000 0.000 0.276 54 L C 1.106 178.054 176.870 0.130 0.000 1.213 54 L CA 0.561 55.421 54.840 0.033 0.000 0.843 54 L CB 0.245 42.334 42.059 0.051 0.000 1.107 54 L HN 0.592 nan 8.230 nan 0.000 0.487 55 D N 0.084 120.598 120.400 0.191 0.000 2.383 55 D HA 0.172 4.812 4.640 -0.000 0.000 0.248 55 D C -0.054 176.311 176.300 0.109 0.000 1.170 55 D CA -0.078 54.056 54.000 0.223 0.000 0.977 55 D CB 1.094 41.970 40.800 0.126 0.000 1.120 55 D HN 0.628 nan 8.370 nan 0.000 0.481 56 S N -1.205 114.542 115.700 0.078 0.000 2.579 56 S HA 0.367 4.837 4.470 -0.000 0.000 0.275 56 S C 1.260 175.877 174.600 0.028 0.000 1.345 56 S CA 0.078 58.306 58.200 0.048 0.000 1.031 56 S CB 1.301 64.520 63.200 0.033 0.000 0.892 56 S HN 0.790 nan 8.310 nan 0.000 0.529 57 G N 0.431 109.247 108.800 0.027 0.000 2.212 57 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.266 57 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.266 57 G C 0.100 175.011 174.900 0.019 0.000 0.978 57 G CA 0.135 45.248 45.100 0.021 0.000 0.632 57 G HN 1.221 nan 8.290 nan 0.000 0.537 58 V N 2.998 122.921 119.914 0.014 0.000 2.427 58 V HA 0.355 4.475 4.120 -0.000 0.000 0.268 58 V C -1.153 174.977 176.094 0.061 0.000 1.046 58 V CA -1.186 61.105 62.300 -0.014 0.000 0.970 58 V CB 0.996 32.787 31.823 -0.054 0.000 1.001 58 V HN 0.178 nan 8.190 nan 0.000 0.476 59 P HA -0.030 nan 4.420 nan 0.000 0.264 59 P C 0.466 177.902 177.300 0.227 0.000 1.173 59 P CA -0.034 63.186 63.100 0.200 0.000 0.761 59 P CB 0.536 32.423 31.700 0.311 0.000 0.794 60 K N 2.167 122.650 120.400 0.138 0.000 2.515 60 K HA -0.128 4.192 4.320 -0.000 0.000 0.196 60 K C 1.657 178.312 176.600 0.091 0.000 1.038 60 K CA 0.863 57.212 56.287 0.104 0.000 0.967 60 K CB -0.270 32.265 32.500 0.058 0.000 0.780 60 K HN 0.417 nan 8.250 nan 0.000 0.483 61 R N -1.092 119.462 120.500 0.090 0.000 2.313 61 R HA 0.076 4.416 4.340 -0.000 0.000 0.199 61 R C -0.416 175.783 176.300 -0.168 0.000 0.958 61 R CA 0.209 56.272 56.100 -0.062 0.000 1.047 61 R CB -0.057 30.155 30.300 -0.146 0.000 0.955 61 R HN -0.091 nan 8.270 nan 0.000 0.481 62 F N 1.359 121.295 119.950 -0.024 0.000 2.443 62 F HA 0.442 4.969 4.527 -0.000 0.000 0.335 62 F C 0.124 175.899 175.800 -0.041 0.000 1.104 62 F CA -0.456 57.518 58.000 -0.043 0.000 1.013 62 F CB 2.067 41.065 39.000 -0.003 0.000 1.136 62 F HN 0.076 nan 8.300 nan 0.000 0.470 63 S N 0.719 116.484 115.700 0.108 0.000 2.547 63 S HA 0.846 5.316 4.470 -0.000 0.000 0.270 63 S C -0.808 173.797 174.600 0.009 0.000 1.150 63 S CA -0.982 57.250 58.200 0.053 0.000 0.850 63 S CB 1.457 64.666 63.200 0.015 0.000 1.118 63 S HN 0.931 nan 8.310 nan 0.000 0.461 64 G N 0.460 109.288 108.800 0.048 0.000 2.473 64 G HA2 0.776 4.736 3.960 -0.000 0.000 0.321 64 G HA3 0.776 4.736 3.960 -0.000 0.000 0.321 64 G C -0.776 174.170 174.900 0.077 0.000 1.200 64 G CA -0.756 44.397 45.100 0.087 0.000 0.963 64 G HN 1.466 nan 8.290 nan 0.000 0.483 65 S N 0.013 115.770 115.700 0.095 0.000 2.570 65 S HA 0.735 5.205 4.470 -0.000 0.000 0.270 65 S C -1.152 173.449 174.600 0.002 0.000 1.149 65 S CA -1.071 57.152 58.200 0.038 0.000 0.837 65 S CB 2.502 65.701 63.200 -0.002 0.000 1.124 65 S HN 0.655 nan 8.310 nan 0.000 0.465 66 R N 0.712 121.151 120.500 -0.101 0.000 2.476 66 R HA 0.590 4.930 4.340 -0.000 0.000 0.305 66 R C -1.462 174.708 176.300 -0.218 0.000 0.965 66 R CA -0.371 55.538 56.100 -0.318 0.000 0.867 66 R CB 1.871 31.931 30.300 -0.400 0.000 1.176 66 R HN 0.781 nan 8.270 nan 0.000 0.447 67 S N 2.267 117.838 115.700 -0.214 0.000 2.406 67 S HA 0.387 4.857 4.470 -0.000 0.000 0.224 67 S C 0.546 175.070 174.600 -0.126 0.000 1.426 67 S CA 0.113 58.239 58.200 -0.123 0.000 1.179 67 S CB 1.233 64.392 63.200 -0.069 0.000 1.042 67 S HN 1.010 nan 8.310 nan 0.000 0.479 68 G N 3.447 112.168 108.800 -0.132 0.000 2.620 68 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.315 68 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.315 68 G C 1.389 176.225 174.900 -0.106 0.000 1.179 68 G CA 0.851 45.896 45.100 -0.091 0.000 0.971 68 G HN 1.149 nan 8.290 nan 0.000 0.544 69 S N 0.603 116.283 115.700 -0.034 0.000 2.406 69 S HA 0.147 4.617 4.470 -0.000 0.000 0.228 69 S C 0.659 175.302 174.600 0.072 0.000 1.020 69 S CA 1.535 59.761 58.200 0.042 0.000 0.965 69 S CB -0.046 63.188 63.200 0.058 0.000 0.798 69 S HN 0.611 nan 8.310 nan 0.000 0.488 70 D N 1.378 121.775 120.400 -0.005 0.000 2.350 70 D HA 0.380 5.020 4.640 -0.000 0.000 0.249 70 D C -1.190 175.074 176.300 -0.059 0.000 1.119 70 D CA 0.244 54.275 54.000 0.051 0.000 0.886 70 D CB 0.304 41.123 40.800 0.033 0.000 1.195 70 D HN 0.331 nan 8.370 nan 0.000 0.437 71 Y N 0.552 120.951 120.300 0.166 0.000 2.328 71 Y HA 0.348 4.898 4.550 0.000 0.000 0.336 71 Y C 0.092 176.215 175.900 0.371 0.000 0.960 71 Y CA -0.589 57.662 58.100 0.251 0.000 1.134 71 Y CB 1.641 40.247 38.460 0.243 0.000 1.166 71 Y HN 0.105 nan 8.280 nan 0.000 0.464 72 S N 4.115 120.018 115.700 0.338 0.000 2.519 72 S HA 0.498 4.968 4.470 -0.000 0.000 0.309 72 S C -1.383 173.143 174.600 -0.124 0.000 1.100 72 S CA -0.621 57.655 58.200 0.126 0.000 1.059 72 S CB 1.237 64.451 63.200 0.023 0.000 1.008 72 S HN 0.511 nan 8.310 nan 0.000 0.478 73 L N 3.843 124.720 121.223 -0.577 0.000 2.272 73 L HA 0.628 4.968 4.340 -0.000 0.000 0.289 73 L C -0.489 176.112 176.870 -0.448 0.000 1.032 73 L CA 0.405 54.769 54.840 -0.793 0.000 0.810 73 L CB 1.050 42.150 42.059 -1.598 0.000 1.205 73 L HN 0.574 nan 8.230 nan 0.000 0.422 74 T N 6.650 121.033 114.554 -0.285 0.000 2.792 74 T HA 0.581 4.931 4.350 -0.000 0.000 0.280 74 T C -0.169 174.364 174.700 -0.278 0.000 0.990 74 T CA -0.093 61.863 62.100 -0.239 0.000 0.960 74 T CB 0.857 69.630 68.868 -0.159 0.000 0.939 74 T HN 0.438 nan 8.240 nan 0.000 0.439 75 I N 3.524 123.884 120.570 -0.352 0.000 2.359 75 I HA 0.252 4.422 4.170 -0.000 0.000 0.284 75 I C 0.523 176.443 176.117 -0.329 0.000 1.018 75 I CA -0.698 60.299 61.300 -0.505 0.000 1.173 75 I CB 1.191 38.815 38.000 -0.626 0.000 1.326 75 I HN 0.617 nan 8.210 nan 0.000 0.462 76 S N 4.209 119.749 115.700 -0.266 0.000 2.474 76 S HA 0.388 4.858 4.470 -0.000 0.000 0.276 76 S C 0.256 174.752 174.600 -0.174 0.000 1.227 76 S CA -0.469 57.626 58.200 -0.175 0.000 1.050 76 S CB 1.246 64.371 63.200 -0.125 0.000 0.939 76 S HN 0.836 nan 8.310 nan 0.000 0.490 77 S N 3.110 118.725 115.700 -0.141 0.000 3.667 77 S HA -0.157 4.313 4.470 -0.000 0.000 0.640 77 S C -0.221 174.297 174.600 -0.136 0.000 0.574 77 S CA -0.529 57.602 58.200 -0.115 0.000 1.432 77 S CB -1.590 61.557 63.200 -0.089 0.000 0.904 77 S HN 0.911 nan 8.310 nan 0.000 0.972 78 L N 4.346 125.501 121.223 -0.113 0.000 2.455 78 L HA 0.319 4.659 4.340 -0.000 0.000 0.272 78 L C 0.758 177.602 176.870 -0.044 0.000 1.174 78 L CA 0.083 54.868 54.840 -0.092 0.000 0.869 78 L CB 0.445 42.472 42.059 -0.054 0.000 1.130 78 L HN 0.642 nan 8.230 nan 0.000 0.474 79 E N 1.471 121.663 120.200 -0.014 0.000 2.235 79 E HA 0.189 4.539 4.350 -0.000 0.000 0.265 79 E C 0.785 177.421 176.600 0.060 0.000 0.940 79 E CA -0.179 56.234 56.400 0.021 0.000 0.819 79 E CB 1.850 31.576 29.700 0.042 0.000 1.206 79 E HN 0.649 nan 8.360 nan 0.000 0.409 80 S N 1.085 116.813 115.700 0.047 0.000 2.400 80 S HA -0.248 4.222 4.470 -0.000 0.000 0.232 80 S C 1.377 176.048 174.600 0.119 0.000 1.025 80 S CA 1.656 59.888 58.200 0.053 0.000 0.993 80 S CB -0.373 62.832 63.200 0.008 0.000 0.808 80 S HN 0.671 nan 8.310 nan 0.000 0.478 81 E N 1.414 121.685 120.200 0.119 0.000 2.472 81 E HA -0.129 4.221 4.350 -0.000 0.000 0.200 81 E C 0.372 177.100 176.600 0.213 0.000 1.046 81 E CA 1.015 57.504 56.400 0.149 0.000 0.871 81 E CB -0.338 29.435 29.700 0.121 0.000 0.806 81 E HN 0.430 nan 8.360 nan 0.000 0.533 82 D N 0.655 121.204 120.400 0.249 0.000 2.328 82 D HA -0.011 4.629 4.640 -0.000 0.000 0.226 82 D C -0.314 176.212 176.300 0.377 0.000 1.066 82 D CA -0.025 54.187 54.000 0.354 0.000 0.861 82 D CB -0.272 40.719 40.800 0.317 0.000 0.912 82 D HN 0.172 nan 8.370 nan 0.000 0.521 83 F N 2.330 122.368 119.950 0.147 0.000 2.518 83 F HA 0.308 4.835 4.527 -0.000 0.000 0.375 83 F C 0.206 176.059 175.800 0.090 0.000 1.097 83 F CA -0.678 57.390 58.000 0.114 0.000 1.108 83 F CB -0.227 38.804 39.000 0.053 0.000 1.078 83 F HN -0.034 nan 8.300 nan 0.000 0.564 84 A N 4.385 127.035 122.820 -0.283 0.000 2.438 84 A HA 0.518 4.838 4.320 -0.000 0.000 0.301 84 A C -1.716 175.675 177.584 -0.321 0.000 1.101 84 A CA -0.947 50.819 52.037 -0.450 0.000 0.621 84 A CB 0.621 19.354 19.000 -0.446 0.000 1.350 84 A HN 0.408 nan 8.150 nan 0.000 0.496 85 D N -0.170 120.019 120.400 -0.352 0.000 2.192 85 D HA 0.667 5.307 4.640 -0.000 0.000 0.246 85 D C -1.604 174.497 176.300 -0.332 0.000 1.042 85 D CA 0.559 54.428 54.000 -0.217 0.000 0.847 85 D CB 1.036 41.763 40.800 -0.122 0.000 1.186 85 D HN 0.316 nan 8.370 nan 0.000 0.461 86 Y N 1.195 121.405 120.300 -0.151 0.000 2.429 86 Y HA 0.511 5.061 4.550 -0.000 0.000 0.342 86 Y C -0.580 175.271 175.900 -0.081 0.000 1.004 86 Y CA -0.741 57.387 58.100 0.047 0.000 1.075 86 Y CB 1.270 39.830 38.460 0.165 0.000 1.214 86 Y HN 0.257 nan 8.280 nan 0.000 0.455 87 Y N 0.789 121.320 120.300 0.385 0.000 2.524 87 Y HA 0.574 5.124 4.550 -0.000 0.000 0.347 87 Y C -0.225 175.788 175.900 0.188 0.000 1.005 87 Y CA -1.590 56.676 58.100 0.277 0.000 1.025 87 Y CB 1.608 40.165 38.460 0.161 0.000 1.275 87 Y HN 0.786 nan 8.280 nan 0.000 0.460 88 c N 2.230 120.838 118.600 0.013 0.000 2.397 88 c HA 0.933 5.503 4.570 -0.000 0.000 0.343 88 c C -1.003 172.969 174.090 -0.197 0.000 1.188 88 c CA -0.917 55.071 56.329 -0.568 0.000 1.992 88 c CB 0.703 42.420 42.510 -1.321 0.000 2.358 88 c HN 0.838 nan 8.230 nan 0.000 0.518 89 L N 2.964 124.006 121.223 -0.302 0.000 2.408 89 L HA 0.646 4.986 4.340 -0.000 0.000 0.268 89 L C -0.576 176.128 176.870 -0.276 0.000 0.986 89 L CA -0.130 54.504 54.840 -0.344 0.000 0.820 89 L CB 2.105 43.854 42.059 -0.516 0.000 1.303 89 L HN 0.976 nan 8.230 nan 0.000 0.411 90 Q N 3.216 122.869 119.800 -0.244 0.000 2.271 90 Q HA 0.435 4.775 4.340 -0.000 0.000 0.258 90 Q C -1.176 174.754 176.000 -0.118 0.000 0.936 90 Q CA -0.068 55.609 55.803 -0.211 0.000 0.909 90 Q CB 1.147 29.777 28.738 -0.180 0.000 1.253 90 Q HN 0.634 nan 8.270 nan 0.000 0.440 91 Y N 0.497 120.669 120.300 -0.213 0.000 2.699 91 Y HA 0.776 5.326 4.550 -0.000 0.000 0.282 91 Y C 0.600 176.522 175.900 0.037 0.000 1.058 91 Y CA -0.441 57.441 58.100 -0.364 0.000 1.194 91 Y CB 0.046 38.125 38.460 -0.635 0.000 1.193 91 Y HN 0.666 nan 8.280 nan 0.000 0.562 92 A N -0.056 122.757 122.820 -0.012 0.000 1.956 92 A HA 0.191 4.511 4.320 -0.000 0.000 0.212 92 A C 1.062 178.719 177.584 0.121 0.000 1.188 92 A CA 0.779 52.838 52.037 0.035 0.000 0.675 92 A CB -0.254 18.657 19.000 -0.148 0.000 0.845 92 A HN 0.357 nan 8.150 nan 0.000 0.455 93 S N -1.212 114.574 115.700 0.143 0.000 2.537 93 S HA 0.426 4.896 4.470 -0.000 0.000 0.301 93 S C 1.158 175.808 174.600 0.083 0.000 1.092 93 S CA 0.012 58.267 58.200 0.092 0.000 1.048 93 S CB 1.480 64.692 63.200 0.020 0.000 1.053 93 S HN 0.359 nan 8.310 nan 0.000 0.501 94 S N 2.873 118.554 115.700 -0.032 0.000 2.421 94 S HA -0.099 4.371 4.470 -0.000 0.000 0.239 94 S C -1.924 172.387 174.600 -0.480 0.000 1.054 94 S CA 1.351 59.422 58.200 -0.214 0.000 1.035 94 S CB -1.091 62.035 63.200 -0.123 0.000 0.840 94 S HN 0.661 nan 8.310 nan 0.000 0.475 95 P HA 0.397 nan 4.420 nan 0.000 0.262 95 P C -1.040 176.158 177.300 -0.170 0.000 1.579 95 P CA -0.597 62.335 63.100 -0.280 0.000 1.111 95 P CB 0.329 31.951 31.700 -0.130 0.000 1.386 96 Y N 1.085 121.352 120.300 -0.055 0.000 2.411 96 Y HA 0.440 4.990 4.550 -0.000 0.000 0.333 96 Y C 1.450 177.274 175.900 -0.128 0.000 1.186 96 Y CA -0.405 57.631 58.100 -0.107 0.000 1.381 96 Y CB 0.188 38.560 38.460 -0.147 0.000 1.273 96 Y HN 0.250 nan 8.280 nan 0.000 0.546 97 T N 0.210 114.769 114.554 0.008 0.000 2.916 97 T HA 0.675 5.025 4.350 -0.000 0.000 0.298 97 T C -0.910 173.734 174.700 -0.094 0.000 1.031 97 T CA -0.890 61.202 62.100 -0.014 0.000 0.993 97 T CB 0.873 69.754 68.868 0.022 0.000 1.045 97 T HN 0.206 nan 8.240 nan 0.000 0.454 98 F N 1.157 121.117 119.950 0.017 0.000 2.378 98 F HA 0.670 5.197 4.527 -0.000 0.000 0.325 98 F C 1.467 177.293 175.800 0.044 0.000 1.097 98 F CA -0.118 57.891 58.000 0.014 0.000 1.079 98 F CB 1.033 40.037 39.000 0.007 0.000 1.240 98 F HN 0.970 nan 8.300 nan 0.000 0.519 99 G N 0.001 108.976 108.800 0.290 0.000 2.562 99 G HA2 0.377 4.337 3.960 -0.000 0.000 0.275 99 G HA3 0.377 4.337 3.960 -0.000 0.000 0.275 99 G C 0.984 176.048 174.900 0.274 0.000 1.196 99 G CA -0.300 44.916 45.100 0.193 0.000 0.908 99 G HN 0.916 nan 8.290 nan 0.000 0.524 100 G N -1.152 107.759 108.800 0.185 0.000 2.498 100 G HA2 0.419 4.379 3.960 -0.000 0.000 0.219 100 G HA3 0.419 4.379 3.960 -0.000 0.000 0.219 100 G C 1.069 176.054 174.900 0.142 0.000 1.119 100 G CA 1.058 46.262 45.100 0.173 0.000 0.766 100 G HN 2.025 nan 8.290 nan 0.000 0.552 101 G N -2.321 106.499 108.800 0.034 0.000 2.663 101 G HA2 0.197 4.157 3.960 -0.000 0.000 0.686 101 G HA3 0.197 4.157 3.960 -0.000 0.000 0.686 101 G C -0.590 174.194 174.900 -0.194 0.000 1.288 101 G CA -0.320 44.542 45.100 -0.397 0.000 0.836 101 G HN 0.750 nan 8.290 nan 0.000 0.584 102 T N 1.507 115.920 114.554 -0.235 0.000 3.066 102 T HA 0.491 4.841 4.350 -0.000 0.000 0.318 102 T C -0.256 174.423 174.700 -0.036 0.000 0.979 102 T CA -0.708 61.363 62.100 -0.050 0.000 1.025 102 T CB 1.293 70.191 68.868 0.050 0.000 1.002 102 T HN 0.597 nan 8.240 nan 0.000 0.453 103 K N 2.620 123.009 120.400 -0.019 0.000 2.349 103 K HA 0.400 4.720 4.320 -0.000 0.000 0.289 103 K C -0.369 176.276 176.600 0.075 0.000 1.064 103 K CA -0.346 55.948 56.287 0.011 0.000 0.947 103 K CB 0.399 32.916 32.500 0.028 0.000 1.007 103 K HN 0.517 nan 8.250 nan 0.000 0.478 104 L N 2.404 123.690 121.223 0.106 0.000 2.272 104 L HA 0.296 4.636 4.340 -0.000 0.000 0.289 104 L C -0.334 176.702 176.870 0.277 0.000 1.032 104 L CA -0.208 54.737 54.840 0.175 0.000 0.810 104 L CB 0.817 43.012 42.059 0.227 0.000 1.205 104 L HN 0.561 nan 8.230 nan 0.000 0.422 105 E N 5.782 126.142 120.200 0.267 0.000 2.166 105 E HA 0.314 4.664 4.350 -0.000 0.000 0.275 105 E C -1.044 175.706 176.600 0.250 0.000 0.941 105 E CA -0.726 55.872 56.400 0.331 0.000 0.784 105 E CB 1.684 31.565 29.700 0.302 0.000 1.115 105 E HN 0.630 nan 8.360 nan 0.000 0.399 106 I N 5.236 125.921 120.570 0.191 0.000 2.322 106 I HA 0.028 4.198 4.170 -0.000 0.000 0.292 106 I C 0.380 176.527 176.117 0.051 0.000 1.060 106 I CA -0.644 60.702 61.300 0.076 0.000 1.309 106 I CB 0.594 38.577 38.000 -0.029 0.000 1.415 106 I HN 0.378 nan 8.210 nan 0.000 0.492 107 L N 8.620 129.888 121.223 0.074 0.000 2.525 107 L HA 0.171 4.511 4.340 -0.000 0.000 0.278 107 L C 0.175 176.946 176.870 -0.165 0.000 1.218 107 L CA 0.974 55.861 54.840 0.079 0.000 0.878 107 L CB -0.011 42.099 42.059 0.085 0.000 1.127 107 L HN 0.679 nan 8.230 nan 0.000 0.492 108 R N 2.682 122.909 120.500 -0.455 0.000 2.752 108 R HA 0.538 4.878 4.340 -0.000 0.000 0.271 108 R C -0.530 175.508 176.300 -0.438 0.000 1.026 108 R CA -0.301 55.435 56.100 -0.606 0.000 0.901 108 R CB 1.057 30.813 30.300 -0.907 0.000 1.243 108 R HN 0.803 nan 8.270 nan 0.000 0.463 109 G N -0.125 108.533 108.800 -0.236 0.000 2.554 109 G HA2 0.318 4.278 3.960 -0.000 0.000 0.238 109 G HA3 0.318 4.278 3.960 -0.000 0.000 0.238 109 G C 0.114 175.050 174.900 0.061 0.000 1.259 109 G CA 0.047 45.116 45.100 -0.052 0.000 0.843 109 G HN 0.643 nan 8.290 nan 0.000 0.582 110 G N -0.826 108.076 108.800 0.169 0.000 2.491 110 G HA2 0.606 4.566 3.960 -0.000 0.000 0.238 110 G HA3 0.606 4.566 3.960 -0.000 0.000 0.238 110 G C -0.019 175.030 174.900 0.249 0.000 1.277 110 G CA 0.589 45.858 45.100 0.282 0.000 0.851 110 G HN 1.368 nan 8.290 nan 0.000 0.573 111 A N 0.962 123.996 122.820 0.357 0.000 2.402 111 A HA 0.782 5.101 4.320 -0.000 0.000 0.291 111 A C 0.096 177.868 177.584 0.314 0.000 1.051 111 A CA -0.001 52.201 52.037 0.275 0.000 0.716 111 A CB 1.282 20.427 19.000 0.241 0.000 1.223 111 A HN 1.855 nan 8.150 nan 0.000 0.425 112 A N 4.365 127.319 122.820 0.222 0.000 2.354 112 A HA 0.754 5.074 4.320 -0.000 0.000 0.269 112 A C -2.170 175.476 177.584 0.103 0.000 1.109 112 A CA -1.404 50.739 52.037 0.177 0.000 0.800 112 A CB -0.200 18.883 19.000 0.139 0.000 1.045 112 A HN 0.614 nan 8.150 nan 0.000 0.489 113 P HA 0.152 nan 4.420 nan 0.000 0.272 113 P C -0.464 176.859 177.300 0.039 0.000 1.223 113 P CA 0.112 63.228 63.100 0.027 0.000 0.784 113 P CB 0.619 32.162 31.700 -0.261 0.000 0.923 114 T N 1.921 116.524 114.554 0.081 0.000 2.853 114 T HA 0.269 4.619 4.350 -0.000 0.000 0.317 114 T C 0.207 174.946 174.700 0.065 0.000 1.059 114 T CA -0.326 61.812 62.100 0.064 0.000 0.954 114 T CB 0.045 68.960 68.868 0.077 0.000 0.994 114 T HN 0.078 nan 8.240 nan 0.000 0.479 115 V N 3.551 123.478 119.914 0.020 0.000 2.607 115 V HA 0.540 4.660 4.120 -0.000 0.000 0.289 115 V C 0.326 176.423 176.094 0.006 0.000 1.053 115 V CA -0.244 62.058 62.300 0.004 0.000 0.996 115 V CB 1.577 33.364 31.823 -0.059 0.000 0.995 115 V HN 0.882 nan 8.190 nan 0.000 0.476 116 S N 4.185 119.895 115.700 0.016 0.000 2.546 116 S HA 0.634 5.104 4.470 -0.000 0.000 0.272 116 S C -0.770 173.716 174.600 -0.191 0.000 1.140 116 S CA -0.397 57.752 58.200 -0.083 0.000 0.920 116 S CB 1.866 65.076 63.200 0.017 0.000 1.083 116 S HN 0.623 nan 8.310 nan 0.000 0.476 117 I N 2.465 122.826 120.570 -0.349 0.000 2.562 117 I HA 0.666 4.836 4.170 -0.000 0.000 0.301 117 I C -1.826 173.909 176.117 -0.637 0.000 1.003 117 I CA -1.034 60.121 61.300 -0.242 0.000 1.127 117 I CB 1.090 39.130 38.000 0.068 0.000 1.304 117 I HN 0.581 nan 8.210 nan 0.000 0.446 118 F N 6.531 126.442 119.950 -0.065 0.000 2.536 118 F HA 0.499 5.026 4.527 -0.000 0.000 0.322 118 F C -2.331 173.317 175.800 -0.253 0.000 1.144 118 F CA -1.990 55.900 58.000 -0.184 0.000 0.924 118 F CB 1.345 40.234 39.000 -0.185 0.000 1.181 118 F HN 0.223 nan 8.300 nan 0.000 0.438 119 P HA 0.247 nan 4.420 nan 0.000 0.274 119 P C -2.602 174.558 177.300 -0.234 0.000 1.246 119 P CA -1.326 61.479 63.100 -0.492 0.000 0.795 119 P CB 0.158 31.374 31.700 -0.807 0.000 1.006 120 P HA 0.034 nan 4.420 nan 0.000 0.268 120 P C -0.095 177.090 177.300 -0.191 0.000 1.205 120 P CA 0.206 63.119 63.100 -0.312 0.000 0.771 120 P CB 0.151 31.504 31.700 -0.578 0.000 0.858 121 S N 1.057 116.674 115.700 -0.138 0.000 2.603 121 S HA 0.117 4.587 4.470 -0.000 0.000 0.268 121 S C 1.217 175.770 174.600 -0.077 0.000 1.317 121 S CA -0.196 57.951 58.200 -0.087 0.000 1.012 121 S CB 0.442 63.599 63.200 -0.071 0.000 0.926 121 S HN 0.349 nan 8.310 nan 0.000 0.539 122 S N 1.563 117.235 115.700 -0.046 0.000 2.370 122 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 122 S C 1.671 176.251 174.600 -0.033 0.000 1.033 122 S CA 1.639 59.821 58.200 -0.030 0.000 1.011 122 S CB -0.683 62.508 63.200 -0.014 0.000 0.852 122 S HN 0.862 nan 8.310 nan 0.000 0.457 123 E N 1.203 121.382 120.200 -0.036 0.000 2.130 123 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 123 E C 2.245 178.820 176.600 -0.042 0.000 0.998 123 E CA 1.263 57.643 56.400 -0.033 0.000 0.806 123 E CB -0.161 29.519 29.700 -0.033 0.000 0.738 123 E HN 0.570 nan 8.360 nan 0.000 0.459 124 Q N 0.276 120.040 119.800 -0.061 0.000 2.049 124 Q HA -0.127 4.213 4.340 -0.000 0.000 0.198 124 Q C 2.197 178.156 176.000 -0.069 0.000 0.971 124 Q CA 0.881 56.640 55.803 -0.072 0.000 0.833 124 Q CB 0.007 28.683 28.738 -0.104 0.000 0.896 124 Q HN 0.285 nan 8.270 nan 0.000 0.434 125 L N 0.488 121.665 121.223 -0.076 0.000 2.013 125 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 125 L C 2.812 179.669 176.870 -0.022 0.000 1.073 125 L CA 1.904 56.712 54.840 -0.052 0.000 0.753 125 L CB -1.157 40.882 42.059 -0.033 0.000 0.890 125 L HN 0.465 nan 8.230 nan 0.000 0.432 126 T N -4.107 110.437 114.554 -0.018 0.000 2.897 126 T HA -0.146 4.204 4.350 -0.000 0.000 0.271 126 T C 1.770 176.463 174.700 -0.012 0.000 1.084 126 T CA 1.574 63.669 62.100 -0.009 0.000 1.123 126 T CB -0.341 68.522 68.868 -0.009 0.000 0.865 126 T HN 0.239 nan 8.240 nan 0.000 0.496 127 S N 0.470 116.158 115.700 -0.021 0.000 2.522 127 S HA 0.389 4.859 4.470 -0.000 0.000 0.227 127 S C 1.720 176.309 174.600 -0.018 0.000 0.986 127 S CA 0.471 58.659 58.200 -0.020 0.000 0.929 127 S CB -0.324 62.859 63.200 -0.028 0.000 0.769 127 S HN 1.082 nan 8.310 nan 0.000 0.529 128 G N 0.652 109.442 108.800 -0.017 0.000 2.144 128 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.218 128 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.218 128 G C 0.123 175.013 174.900 -0.016 0.000 0.988 128 G CA -0.310 44.785 45.100 -0.008 0.000 0.659 128 G HN 0.849 nan 8.290 nan 0.000 0.522 129 G N -1.252 107.524 108.800 -0.040 0.000 2.630 129 G HA2 0.963 4.923 3.960 -0.000 0.000 0.296 129 G HA3 0.963 4.923 3.960 -0.000 0.000 0.296 129 G C -0.552 174.274 174.900 -0.123 0.000 1.285 129 G CA -0.125 44.937 45.100 -0.064 0.000 0.958 129 G HN 1.740 nan 8.290 nan 0.000 0.479 130 A N 0.186 122.904 122.820 -0.170 0.000 2.547 130 A HA 0.679 4.999 4.320 -0.000 0.000 0.279 130 A C -0.510 176.883 177.584 -0.319 0.000 1.088 130 A CA -0.390 51.443 52.037 -0.340 0.000 0.796 130 A CB 1.097 19.809 19.000 -0.480 0.000 1.308 130 A HN 0.752 nan 8.150 nan 0.000 0.415 131 S N 1.070 116.592 115.700 -0.296 0.000 2.433 131 S HA 0.575 5.045 4.470 -0.000 0.000 0.310 131 S C -0.145 174.297 174.600 -0.263 0.000 1.097 131 S CA -0.434 57.617 58.200 -0.249 0.000 1.103 131 S CB 1.323 64.420 63.200 -0.172 0.000 0.992 131 S HN 0.659 nan 8.310 nan 0.000 0.469 132 V N 4.470 124.210 119.914 -0.290 0.000 2.398 132 V HA 0.482 4.602 4.120 -0.000 0.000 0.286 132 V C -0.022 176.009 176.094 -0.105 0.000 1.026 132 V CA -0.600 61.599 62.300 -0.169 0.000 0.868 132 V CB 1.440 33.183 31.823 -0.134 0.000 0.982 132 V HN 0.621 nan 8.190 nan 0.000 0.443 133 V N 3.650 123.607 119.914 0.072 0.000 2.769 133 V HA 0.547 4.667 4.120 -0.000 0.000 0.312 133 V C -0.317 175.898 176.094 0.202 0.000 1.058 133 V CA -0.433 61.907 62.300 0.067 0.000 0.952 133 V CB 2.023 33.718 31.823 -0.213 0.000 1.019 133 V HN 0.998 nan 8.190 nan 0.000 0.445 134 c N 4.753 123.429 118.600 0.128 0.000 2.551 134 c HA 0.682 5.252 4.570 -0.000 0.000 0.332 134 c C -1.252 172.824 174.090 -0.023 0.000 1.139 134 c CA -0.716 55.638 56.329 0.042 0.000 1.328 134 c CB 0.368 42.872 42.510 -0.011 0.000 1.903 134 c HN 0.658 nan 8.230 nan 0.000 0.459 135 F N 6.474 126.536 119.950 0.187 0.000 2.411 135 F HA 0.550 5.077 4.527 -0.000 0.000 0.352 135 F C 0.098 175.937 175.800 0.065 0.000 1.123 135 F CA -1.120 56.955 58.000 0.125 0.000 1.044 135 F CB 1.191 40.298 39.000 0.178 0.000 1.135 135 F HN 0.232 nan 8.300 nan 0.000 0.461 136 L N 4.425 125.781 121.223 0.222 0.000 2.264 136 L HA 0.389 4.729 4.340 -0.000 0.000 0.287 136 L C -0.270 176.776 176.870 0.294 0.000 1.039 136 L CA -0.099 54.814 54.840 0.122 0.000 0.829 136 L CB 0.200 42.197 42.059 -0.103 0.000 1.211 136 L HN 0.628 nan 8.230 nan 0.000 0.427 137 N N 2.855 121.704 118.700 0.248 0.000 2.430 137 N HA 0.279 5.019 4.740 -0.000 0.000 0.298 137 N C -0.290 175.359 175.510 0.232 0.000 1.130 137 N CA -0.836 52.346 53.050 0.221 0.000 0.894 137 N CB 1.003 39.555 38.487 0.109 0.000 1.209 137 N HN 0.477 nan 8.380 nan 0.000 0.503 138 N N 0.401 119.167 118.700 0.110 0.000 2.688 138 N HA -0.212 4.528 4.740 -0.000 0.000 0.258 138 N C -1.394 174.199 175.510 0.138 0.000 1.016 138 N CA 0.561 53.638 53.050 0.046 0.000 0.747 138 N CB -1.290 37.218 38.487 0.036 0.000 0.895 138 N HN 0.365 nan 8.380 nan 0.000 0.543 139 F N -1.789 118.198 119.950 0.062 0.000 2.572 139 F HA 0.861 5.388 4.527 -0.000 0.000 0.342 139 F C -0.265 175.679 175.800 0.241 0.000 1.064 139 F CA -1.484 56.532 58.000 0.027 0.000 1.008 139 F CB 1.171 40.003 39.000 -0.280 0.000 1.303 139 F HN 0.011 nan 8.300 nan 0.000 0.492 140 Y N 1.431 121.962 120.300 0.385 0.000 2.409 140 Y HA 0.413 4.963 4.550 -0.000 0.000 0.321 140 Y C -3.010 173.215 175.900 0.541 0.000 1.209 140 Y CA -2.169 56.174 58.100 0.405 0.000 1.086 140 Y CB 2.013 40.612 38.460 0.232 0.000 1.320 140 Y HN 0.539 nan 8.280 nan 0.000 0.440 141 P HA 0.108 nan 4.420 nan 0.000 0.275 141 P C -0.070 177.237 177.300 0.011 0.000 1.266 141 P CA -0.114 62.718 63.100 -0.446 0.000 0.793 141 P CB 1.317 32.827 31.700 -0.317 0.000 1.074 142 K N -0.463 119.706 120.400 -0.385 0.000 2.283 142 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 142 K C 0.086 176.746 176.600 0.101 0.000 1.048 142 K CA 0.795 56.820 56.287 -0.437 0.000 0.948 142 K CB -0.185 31.697 32.500 -1.030 0.000 0.742 142 K HN 0.446 nan 8.250 nan 0.000 0.458 143 D N 1.235 121.669 120.400 0.057 0.000 2.371 143 D HA 0.095 4.735 4.640 -0.000 0.000 0.256 143 D C -0.224 176.235 176.300 0.265 0.000 1.193 143 D CA 0.556 54.619 54.000 0.104 0.000 0.881 143 D CB 1.039 41.842 40.800 0.004 0.000 1.143 143 D HN 0.179 nan 8.370 nan 0.000 0.473 144 I N 1.728 122.441 120.570 0.237 0.000 2.984 144 I HA 0.241 4.411 4.170 -0.000 0.000 0.303 144 I C -1.695 174.493 176.117 0.118 0.000 1.381 144 I CA -0.732 60.641 61.300 0.122 0.000 0.988 144 I CB 2.603 40.482 38.000 -0.201 0.000 1.307 144 I HN 0.049 nan 8.210 nan 0.000 0.460 145 N N 3.587 122.307 118.700 0.032 0.000 2.461 145 N HA 0.610 5.350 4.740 -0.000 0.000 0.284 145 N C -1.804 173.686 175.510 -0.034 0.000 1.049 145 N CA -0.282 52.789 53.050 0.036 0.000 0.889 145 N CB 2.211 40.712 38.487 0.023 0.000 1.365 145 N HN 0.251 nan 8.380 nan 0.000 0.499 146 V N 3.035 122.931 119.914 -0.030 0.000 2.417 146 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 146 V C -0.027 176.001 176.094 -0.110 0.000 1.024 146 V CA -0.620 61.600 62.300 -0.134 0.000 0.861 146 V CB 1.416 33.133 31.823 -0.176 0.000 0.985 146 V HN 0.503 nan 8.190 nan 0.000 0.436 147 K N 3.309 123.603 120.400 -0.177 0.000 2.270 147 K HA 0.483 4.802 4.320 -0.000 0.000 0.255 147 K C -1.524 174.979 176.600 -0.162 0.000 0.936 147 K CA -0.529 55.707 56.287 -0.086 0.000 0.809 147 K CB 1.917 34.385 32.500 -0.053 0.000 1.131 147 K HN 0.614 nan 8.250 nan 0.000 0.427 148 W N 2.174 123.473 121.300 -0.001 0.000 2.512 148 W HA 0.386 5.046 4.660 0.000 0.000 0.335 148 W C -0.228 176.273 176.519 -0.030 0.000 1.088 148 W CA -0.466 56.878 57.345 -0.001 0.000 1.236 148 W CB 1.419 30.892 29.460 0.023 0.000 1.307 148 W HN 0.194 nan 8.180 nan 0.000 0.567 149 K N 3.679 124.214 120.400 0.225 0.000 2.541 149 K HA 0.438 4.758 4.320 -0.000 0.000 0.250 149 K C -1.051 175.519 176.600 -0.050 0.000 0.950 149 K CA -0.642 55.674 56.287 0.048 0.000 0.805 149 K CB 1.827 34.316 32.500 -0.019 0.000 1.166 149 K HN 0.322 nan 8.250 nan 0.000 0.430 150 I N 3.594 124.060 120.570 -0.172 0.000 2.331 150 I HA 0.063 4.233 4.170 -0.000 0.000 0.292 150 I C 0.328 176.209 176.117 -0.394 0.000 0.998 150 I CA 0.022 61.047 61.300 -0.458 0.000 1.267 150 I CB 0.940 38.603 38.000 -0.562 0.000 1.386 150 I HN 0.764 nan 8.210 nan 0.000 0.476 151 D N 4.454 124.598 120.400 -0.427 0.000 3.927 151 D HA -0.249 4.391 4.640 -0.000 0.000 0.142 151 D C 1.374 177.573 176.300 -0.168 0.000 0.830 151 D CA 2.052 55.905 54.000 -0.245 0.000 1.091 151 D CB -0.955 39.754 40.800 -0.152 0.000 0.495 151 D HN 0.747 nan 8.370 nan 0.000 0.489 152 G N -0.694 108.034 108.800 -0.119 0.000 2.490 152 G HA2 0.160 4.120 3.960 -0.000 0.000 0.211 152 G HA3 0.160 4.120 3.960 -0.000 0.000 0.211 152 G C 0.347 175.200 174.900 -0.079 0.000 1.159 152 G CA 0.956 46.005 45.100 -0.086 0.000 0.819 152 G HN 0.449 nan 8.290 nan 0.000 0.539 153 S N 0.812 116.461 115.700 -0.086 0.000 2.558 153 S HA 0.116 4.586 4.470 -0.000 0.000 0.291 153 S C 0.168 174.736 174.600 -0.055 0.000 1.306 153 S CA -0.090 58.069 58.200 -0.067 0.000 1.056 153 S CB 1.206 64.362 63.200 -0.073 0.000 0.836 153 S HN 0.465 nan 8.310 nan 0.000 0.504 154 E N 1.572 121.759 120.200 -0.022 0.000 2.223 154 E HA 0.183 4.532 4.350 -0.000 0.000 0.282 154 E C -0.117 176.498 176.600 0.026 0.000 1.046 154 E CA -0.619 55.789 56.400 0.014 0.000 0.857 154 E CB 0.543 30.254 29.700 0.017 0.000 1.055 154 E HN 0.318 nan 8.360 nan 0.000 0.409 155 R N 2.633 123.171 120.500 0.065 0.000 2.368 155 R HA 0.097 4.437 4.340 -0.000 0.000 0.302 155 R C -0.091 176.267 176.300 0.097 0.000 1.002 155 R CA -0.034 56.099 56.100 0.056 0.000 0.929 155 R CB 0.849 31.171 30.300 0.037 0.000 1.073 155 R HN 0.519 nan 8.270 nan 0.000 0.464 156 Q N 0.904 120.742 119.800 0.064 0.000 2.245 156 Q HA 0.369 4.709 4.340 -0.000 0.000 0.250 156 Q C -0.477 175.557 176.000 0.056 0.000 0.830 156 Q CA -0.013 55.836 55.803 0.076 0.000 0.950 156 Q CB 0.158 28.933 28.738 0.060 0.000 1.124 156 Q HN 0.362 nan 8.270 nan 0.000 0.502 157 N N 0.952 119.671 118.700 0.031 0.000 2.479 157 N HA 0.488 5.228 4.740 -0.000 0.000 0.285 157 N C 0.606 176.111 175.510 -0.008 0.000 1.075 157 N CA 0.696 53.756 53.050 0.017 0.000 0.967 157 N CB 1.436 39.931 38.487 0.012 0.000 1.137 157 N HN 0.389 nan 8.380 nan 0.000 0.472 158 G N -0.232 108.562 108.800 -0.011 0.000 2.157 158 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 158 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 158 G C -0.290 174.567 174.900 -0.073 0.000 0.979 158 G CA 0.099 45.172 45.100 -0.044 0.000 0.650 158 G HN 0.450 nan 8.290 nan 0.000 0.529 159 V N 1.903 121.802 119.914 -0.025 0.000 2.465 159 V HA 0.685 4.805 4.120 -0.000 0.000 0.279 159 V C 0.430 176.559 176.094 0.059 0.000 1.045 159 V CA -0.757 61.546 62.300 0.006 0.000 0.938 159 V CB 1.888 33.788 31.823 0.128 0.000 0.986 159 V HN 0.323 nan 8.190 nan 0.000 0.467 160 L N 5.436 126.696 121.223 0.061 0.000 2.388 160 L HA 0.600 4.940 4.340 -0.000 0.000 0.267 160 L C -0.890 176.042 176.870 0.104 0.000 0.995 160 L CA -0.122 54.766 54.840 0.080 0.000 0.864 160 L CB 1.344 43.428 42.059 0.043 0.000 1.216 160 L HN 0.646 nan 8.230 nan 0.000 0.430 161 N N 2.186 120.969 118.700 0.138 0.000 2.492 161 N HA 0.508 5.248 4.740 -0.000 0.000 0.289 161 N C -0.784 174.805 175.510 0.131 0.000 1.133 161 N CA -0.228 52.866 53.050 0.073 0.000 0.961 161 N CB 2.030 40.555 38.487 0.063 0.000 1.186 161 N HN 0.490 nan 8.380 nan 0.000 0.493 162 S N 0.555 116.241 115.700 -0.024 0.000 2.614 162 S HA 0.467 4.937 4.470 -0.000 0.000 0.275 162 S C -1.562 173.090 174.600 0.086 0.000 1.161 162 S CA -0.763 57.534 58.200 0.161 0.000 0.969 162 S CB 0.491 63.767 63.200 0.126 0.000 1.059 162 S HN 0.412 nan 8.310 nan 0.000 0.482 163 W N 2.143 123.522 121.300 0.131 0.000 2.509 163 W HA 0.387 5.047 4.660 -0.000 0.000 0.351 163 W C 0.271 176.870 176.519 0.132 0.000 1.107 163 W CA -0.748 56.686 57.345 0.149 0.000 1.264 163 W CB 1.969 31.512 29.460 0.139 0.000 1.312 163 W HN 0.429 nan 8.180 nan 0.000 0.608 164 T N 2.537 117.306 114.554 0.359 0.000 2.875 164 T HA 0.094 4.444 4.350 -0.000 0.000 0.284 164 T C -0.094 174.787 174.700 0.301 0.000 0.995 164 T CA -0.459 61.777 62.100 0.225 0.000 1.060 164 T CB 0.611 69.538 68.868 0.099 0.000 0.967 164 T HN 0.135 nan 8.240 nan 0.000 0.476 165 D N 2.094 122.621 120.400 0.211 0.000 2.357 165 D HA 0.039 4.679 4.640 -0.000 0.000 0.242 165 D C 0.535 176.876 176.300 0.068 0.000 1.153 165 D CA -0.089 54.050 54.000 0.231 0.000 0.918 165 D CB 0.513 41.429 40.800 0.193 0.000 1.181 165 D HN 0.494 nan 8.370 nan 0.000 0.435 166 Q N 1.296 121.067 119.800 -0.048 0.000 2.264 166 Q HA -0.108 4.232 4.340 -0.000 0.000 0.296 166 Q C -0.613 175.178 176.000 -0.349 0.000 1.103 166 Q CA 0.039 55.503 55.803 -0.564 0.000 0.967 166 Q CB 0.268 28.742 28.738 -0.441 0.000 1.090 166 Q HN 0.267 nan 8.270 nan 0.000 0.379 167 D N 1.895 122.057 120.400 -0.397 0.000 2.472 167 D HA -0.072 4.568 4.640 -0.000 0.000 0.248 167 D C 0.721 176.789 176.300 -0.386 0.000 1.174 167 D CA 0.650 54.490 54.000 -0.266 0.000 0.883 167 D CB 0.794 41.460 40.800 -0.223 0.000 1.149 167 D HN 0.589 nan 8.370 nan 0.000 0.488 168 S N 2.737 118.302 115.700 -0.224 0.000 2.547 168 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 168 S C 1.222 175.713 174.600 -0.181 0.000 0.980 168 S CA 0.650 58.708 58.200 -0.237 0.000 0.941 168 S CB 0.044 63.361 63.200 0.195 0.000 0.763 168 S HN 0.500 nan 8.310 nan 0.000 0.532 169 K N 1.069 121.374 120.400 -0.159 0.000 2.329 169 K HA 0.100 4.420 4.320 -0.000 0.000 0.198 169 K C 0.823 177.340 176.600 -0.139 0.000 1.085 169 K CA 0.890 57.109 56.287 -0.115 0.000 0.961 169 K CB 0.225 32.683 32.500 -0.071 0.000 0.971 169 K HN 0.463 nan 8.250 nan 0.000 0.502 170 D N -1.050 119.247 120.400 -0.171 0.000 2.527 170 D HA 0.077 4.717 4.640 -0.000 0.000 0.224 170 D C -0.411 175.759 176.300 -0.216 0.000 1.217 170 D CA -0.102 53.801 54.000 -0.162 0.000 0.819 170 D CB 0.464 41.197 40.800 -0.112 0.000 1.061 170 D HN -0.107 nan 8.370 nan 0.000 0.515 171 S N -0.495 115.020 115.700 -0.308 0.000 3.521 171 S HA -0.176 4.294 4.470 -0.000 0.000 0.328 171 S C 0.523 174.953 174.600 -0.283 0.000 1.165 171 S CA 1.199 59.179 58.200 -0.366 0.000 0.941 171 S CB -2.652 60.341 63.200 -0.345 0.000 0.951 171 S HN 0.857 nan 8.310 nan 0.000 0.539 172 T N -1.432 112.955 114.554 -0.279 0.000 2.940 172 T HA 0.774 5.123 4.350 -0.000 0.000 0.288 172 T C -0.342 174.091 174.700 -0.444 0.000 1.033 172 T CA -0.739 61.245 62.100 -0.193 0.000 1.033 172 T CB 1.246 70.053 68.868 -0.102 0.000 1.079 172 T HN 0.147 nan 8.240 nan 0.000 0.496 173 Y N -0.294 119.770 120.300 -0.393 0.000 2.568 173 Y HA 0.717 5.267 4.550 -0.000 0.000 0.327 173 Y C 0.702 176.156 175.900 -0.743 0.000 1.163 173 Y CA -0.879 56.903 58.100 -0.531 0.000 1.219 173 Y CB 2.277 40.378 38.460 -0.598 0.000 1.308 173 Y HN 0.774 nan 8.280 nan 0.000 0.503 174 S N 1.341 116.923 115.700 -0.197 0.000 2.564 174 S HA 0.641 5.111 4.470 -0.000 0.000 0.274 174 S C -1.303 173.360 174.600 0.106 0.000 1.124 174 S CA -0.849 57.349 58.200 -0.003 0.000 0.869 174 S CB 1.799 64.994 63.200 -0.007 0.000 1.105 174 S HN 0.595 nan 8.310 nan 0.000 0.472 175 M N 1.825 121.534 119.600 0.181 0.000 2.619 175 M HA 0.615 5.095 4.480 -0.000 0.000 0.297 175 M C -1.449 174.870 176.300 0.032 0.000 1.229 175 M CA -0.444 54.788 55.300 -0.115 0.000 0.860 175 M CB 2.251 34.645 32.600 -0.343 0.000 1.741 175 M HN 0.629 nan 8.290 nan 0.000 0.462 176 S N 1.412 117.101 115.700 -0.018 0.000 2.672 176 S HA 0.540 5.010 4.470 -0.000 0.000 0.291 176 S C -1.513 173.129 174.600 0.070 0.000 1.145 176 S CA -0.424 57.904 58.200 0.212 0.000 1.013 176 S CB 1.591 64.985 63.200 0.324 0.000 1.017 176 S HN 0.682 nan 8.310 nan 0.000 0.487 177 S N 3.125 118.903 115.700 0.130 0.000 2.482 177 S HA 0.790 5.260 4.470 -0.000 0.000 0.303 177 S C -0.947 173.847 174.600 0.323 0.000 1.091 177 S CA -0.256 58.085 58.200 0.235 0.000 1.057 177 S CB 1.247 64.636 63.200 0.316 0.000 1.031 177 S HN 0.728 nan 8.310 nan 0.000 0.485 178 T N 4.710 119.373 114.554 0.181 0.000 2.881 178 T HA 0.428 4.778 4.350 -0.000 0.000 0.291 178 T C -1.250 173.301 174.700 -0.249 0.000 0.990 178 T CA -0.426 61.662 62.100 -0.021 0.000 0.976 178 T CB 1.167 70.018 68.868 -0.028 0.000 0.970 178 T HN 0.516 nan 8.240 nan 0.000 0.438 179 L N 3.739 124.584 121.223 -0.630 0.000 2.282 179 L HA 0.701 5.041 4.340 -0.000 0.000 0.288 179 L C -0.416 176.223 176.870 -0.385 0.000 1.033 179 L CA 0.220 54.649 54.840 -0.686 0.000 0.807 179 L CB 1.270 42.597 42.059 -1.220 0.000 1.209 179 L HN 0.603 nan 8.230 nan 0.000 0.423 180 T N 6.527 120.942 114.554 -0.232 0.000 2.791 180 T HA 0.684 5.034 4.350 -0.000 0.000 0.288 180 T C -0.379 174.259 174.700 -0.103 0.000 0.999 180 T CA -0.283 61.721 62.100 -0.160 0.000 0.952 180 T CB 0.774 69.574 68.868 -0.112 0.000 0.938 180 T HN 0.413 nan 8.240 nan 0.000 0.444 181 L N 1.782 122.955 121.223 -0.083 0.000 2.235 181 L HA 0.752 5.092 4.340 -0.000 0.000 0.260 181 L C 0.977 177.844 176.870 -0.005 0.000 1.025 181 L CA -1.200 53.634 54.840 -0.010 0.000 0.836 181 L CB 0.885 42.986 42.059 0.070 0.000 1.395 181 L HN 0.608 nan 8.230 nan 0.000 0.443 182 T N -3.606 110.969 114.554 0.035 0.000 2.874 182 T HA 0.225 4.575 4.350 -0.000 0.000 0.281 182 T C 0.812 175.550 174.700 0.064 0.000 0.994 182 T CA -0.613 61.505 62.100 0.030 0.000 1.015 182 T CB 1.092 69.982 68.868 0.037 0.000 1.028 182 T HN 0.652 nan 8.240 nan 0.000 0.523 183 K N 0.202 120.631 120.400 0.049 0.000 2.103 183 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 183 K C 1.301 177.985 176.600 0.140 0.000 1.048 183 K CA 1.793 58.134 56.287 0.091 0.000 0.930 183 K CB -0.277 32.255 32.500 0.054 0.000 0.716 183 K HN 0.597 nan 8.250 nan 0.000 0.444 184 D N 0.730 121.187 120.400 0.094 0.000 2.117 184 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 184 D C 1.694 178.053 176.300 0.098 0.000 0.987 184 D CA 1.202 55.248 54.000 0.078 0.000 0.829 184 D CB -0.019 40.810 40.800 0.048 0.000 0.961 184 D HN 0.404 nan 8.370 nan 0.000 0.460 185 E N -0.547 119.739 120.200 0.144 0.000 2.072 185 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 185 E C 1.971 178.776 176.600 0.342 0.000 0.982 185 E CA 0.400 56.929 56.400 0.216 0.000 0.803 185 E CB -0.191 29.644 29.700 0.225 0.000 0.755 185 E HN 0.312 nan 8.360 nan 0.000 0.453 186 Y N 2.705 123.116 120.300 0.185 0.000 2.097 186 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 186 Y C 2.274 178.306 175.900 0.219 0.000 1.152 186 Y CA 2.231 60.456 58.100 0.209 0.000 1.136 186 Y CB -0.236 38.232 38.460 0.014 0.000 0.975 186 Y HN 0.044 nan 8.280 nan 0.000 0.498 187 E N 1.036 121.294 120.200 0.097 0.000 2.401 187 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 187 E C 1.317 177.865 176.600 -0.086 0.000 1.023 187 E CA 1.026 57.401 56.400 -0.043 0.000 0.859 187 E CB -0.411 29.324 29.700 0.058 0.000 0.780 187 E HN 0.712 nan 8.360 nan 0.000 0.523 188 R N -0.080 120.352 120.500 -0.114 0.000 2.552 188 R HA 0.258 4.598 4.340 -0.000 0.000 0.314 188 R C -0.048 175.945 176.300 -0.511 0.000 1.041 188 R CA -0.407 55.532 56.100 -0.267 0.000 1.076 188 R CB 0.072 30.209 30.300 -0.272 0.000 1.290 188 R HN 0.121 nan 8.270 nan 0.000 0.563 189 H N -0.481 118.556 119.070 -0.054 0.000 2.906 189 H HA 0.405 4.961 4.556 -0.000 0.000 0.337 189 H C -0.002 175.255 175.328 -0.117 0.000 1.257 189 H CA -0.942 55.038 56.048 -0.113 0.000 1.192 189 H CB 1.750 31.398 29.762 -0.191 0.000 1.912 189 H HN 0.022 nan 8.280 nan 0.000 0.573 190 N N -0.124 118.549 118.700 -0.044 0.000 2.909 190 N HA -0.010 4.730 4.740 -0.000 0.000 0.243 190 N C 0.136 175.582 175.510 -0.108 0.000 1.018 190 N CA 0.159 53.176 53.050 -0.054 0.000 1.068 190 N CB 0.426 38.883 38.487 -0.051 0.000 1.651 190 N HN 0.414 nan 8.380 nan 0.000 0.509 191 S N 0.357 115.919 115.700 -0.229 0.000 2.541 191 S HA 0.517 4.986 4.470 -0.000 0.000 0.283 191 S C -1.107 173.184 174.600 -0.516 0.000 1.196 191 S CA -0.557 57.477 58.200 -0.277 0.000 1.062 191 S CB 0.846 63.934 63.200 -0.185 0.000 1.009 191 S HN 0.180 nan 8.310 nan 0.000 0.502 192 Y N 0.736 120.749 120.300 -0.479 0.000 2.326 192 Y HA 0.456 5.006 4.550 -0.000 0.000 0.331 192 Y C 0.334 176.156 175.900 -0.130 0.000 0.962 192 Y CA -0.520 57.406 58.100 -0.290 0.000 1.167 192 Y CB 2.131 40.356 38.460 -0.392 0.000 1.148 192 Y HN 0.720 nan 8.280 nan 0.000 0.463 193 T N 2.309 116.924 114.554 0.101 0.000 2.856 193 T HA 0.401 4.751 4.350 -0.000 0.000 0.283 193 T C -1.146 173.502 174.700 -0.086 0.000 1.008 193 T CA -0.625 61.485 62.100 0.016 0.000 0.997 193 T CB 1.255 70.091 68.868 -0.054 0.000 0.992 193 T HN 0.712 nan 8.240 nan 0.000 0.454 194 c N 4.884 123.283 118.600 -0.334 0.000 2.344 194 c HA 0.640 5.210 4.570 -0.000 0.000 0.326 194 c C -0.418 173.418 174.090 -0.424 0.000 1.201 194 c CA -0.602 55.262 56.329 -0.775 0.000 1.410 194 c CB -0.985 40.887 42.510 -1.063 0.000 2.070 194 c HN 1.031 nan 8.230 nan 0.000 0.445 195 E N 4.822 124.812 120.200 -0.351 0.000 2.176 195 E HA 0.716 5.066 4.350 -0.000 0.000 0.267 195 E C -0.690 175.786 176.600 -0.206 0.000 0.893 195 E CA -0.564 55.705 56.400 -0.219 0.000 0.761 195 E CB 1.806 31.420 29.700 -0.142 0.000 1.133 195 E HN 0.793 nan 8.360 nan 0.000 0.409 196 A N 3.075 125.789 122.820 -0.176 0.000 2.317 196 A HA 0.596 4.916 4.320 -0.000 0.000 0.327 196 A C -0.406 177.120 177.584 -0.097 0.000 1.178 196 A CA -0.685 51.258 52.037 -0.158 0.000 0.817 196 A CB 1.317 20.196 19.000 -0.203 0.000 1.189 196 A HN 0.629 nan 8.150 nan 0.000 0.489 197 T N 2.364 116.878 114.554 -0.067 0.000 2.786 197 T HA 0.548 4.898 4.350 -0.000 0.000 0.283 197 T C -0.604 174.109 174.700 0.023 0.000 0.992 197 T CA -0.227 61.858 62.100 -0.025 0.000 0.954 197 T CB 0.583 69.436 68.868 -0.025 0.000 0.934 197 T HN 0.732 nan 8.240 nan 0.000 0.440 198 H N 1.720 120.739 119.070 -0.086 0.000 2.895 198 H HA 0.342 4.898 4.556 -0.000 0.000 0.373 198 H C 0.829 176.140 175.328 -0.028 0.000 1.174 198 H CA -0.775 55.226 56.048 -0.077 0.000 1.144 198 H CB 2.047 31.735 29.762 -0.124 0.000 1.793 198 H HN 0.638 nan 8.280 nan 0.000 0.551 199 K N 1.120 121.130 120.400 -0.650 0.000 2.228 199 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 199 K C 1.241 177.687 176.600 -0.257 0.000 1.045 199 K CA 2.193 58.236 56.287 -0.407 0.000 0.931 199 K CB -0.091 32.175 32.500 -0.392 0.000 0.727 199 K HN 0.657 nan 8.250 nan 0.000 0.458 200 T N -2.051 112.356 114.554 -0.246 0.000 3.163 200 T HA 0.061 4.411 4.350 -0.000 0.000 0.260 200 T C 0.348 175.070 174.700 0.036 0.000 1.156 200 T CA 0.036 62.147 62.100 0.019 0.000 1.072 200 T CB 0.056 69.057 68.868 0.222 0.000 0.937 200 T HN 0.013 nan 8.240 nan 0.000 0.528 201 S N 0.198 115.903 115.700 0.008 0.000 2.556 201 S HA 0.467 4.937 4.470 -0.000 0.000 0.271 201 S C 0.939 175.534 174.600 -0.008 0.000 1.135 201 S CA -0.519 57.688 58.200 0.012 0.000 0.858 201 S CB 2.070 65.286 63.200 0.027 0.000 1.114 201 S HN 0.408 nan 8.310 nan 0.000 0.468 202 T N -0.902 113.648 114.554 -0.007 0.000 2.939 202 T HA 0.083 4.433 4.350 -0.000 0.000 0.254 202 T C 0.952 175.644 174.700 -0.013 0.000 1.041 202 T CA 0.550 62.643 62.100 -0.012 0.000 1.142 202 T CB -0.373 68.490 68.868 -0.009 0.000 0.874 202 T HN 0.658 nan 8.240 nan 0.000 0.452 203 S N 2.434 118.128 115.700 -0.011 0.000 2.585 203 S HA 0.601 5.071 4.470 -0.000 0.000 0.277 203 S C -2.991 171.597 174.600 -0.019 0.000 1.241 203 S CA -1.605 56.585 58.200 -0.016 0.000 1.041 203 S CB 0.893 64.085 63.200 -0.014 0.000 0.987 203 S HN 0.079 nan 8.310 nan 0.000 0.512 204 P HA 0.317 nan 4.420 nan 0.000 0.271 204 P C -0.919 176.353 177.300 -0.046 0.000 1.216 204 P CA -0.436 62.639 63.100 -0.042 0.000 0.776 204 P CB 0.216 31.885 31.700 -0.052 0.000 0.881 205 I N 2.972 123.508 120.570 -0.057 0.000 2.396 205 I HA 0.103 4.273 4.170 -0.000 0.000 0.289 205 I C 0.045 176.111 176.117 -0.084 0.000 1.056 205 I CA 0.221 61.485 61.300 -0.060 0.000 1.365 205 I CB 0.456 38.417 38.000 -0.065 0.000 1.407 205 I HN 0.023 nan 8.210 nan 0.000 0.509 206 V N 6.658 126.529 119.914 -0.071 0.000 2.555 206 V HA 0.604 4.724 4.120 -0.000 0.000 0.302 206 V C -0.141 175.911 176.094 -0.070 0.000 1.038 206 V CA -0.816 61.434 62.300 -0.083 0.000 0.887 206 V CB 1.989 33.772 31.823 -0.067 0.000 0.991 206 V HN 0.531 nan 8.190 nan 0.000 0.434 207 K N 1.980 122.330 120.400 -0.084 0.000 2.507 207 K HA 0.814 5.134 4.320 -0.000 0.000 0.251 207 K C -0.934 175.660 176.600 -0.010 0.000 0.943 207 K CA -0.108 56.150 56.287 -0.048 0.000 0.794 207 K CB 2.239 34.699 32.500 -0.067 0.000 1.188 207 K HN 0.820 nan 8.250 nan 0.000 0.428 208 S N 1.495 117.223 115.700 0.047 0.000 2.705 208 S HA 0.823 5.293 4.470 -0.000 0.000 0.280 208 S C -1.658 173.068 174.600 0.210 0.000 1.174 208 S CA -0.878 57.369 58.200 0.079 0.000 0.823 208 S CB 0.993 64.186 63.200 -0.013 0.000 1.162 208 S HN 0.497 nan 8.310 nan 0.000 0.487 209 F N -0.201 119.807 119.950 0.096 0.000 2.703 209 F HA 0.725 5.252 4.527 -0.000 0.000 0.308 209 F C -1.470 174.409 175.800 0.131 0.000 1.126 209 F CA -0.924 57.129 58.000 0.089 0.000 0.959 209 F CB 0.865 39.913 39.000 0.081 0.000 1.297 209 F HN 0.494 nan 8.300 nan 0.000 0.441 210 N N 1.926 120.735 118.700 0.181 0.000 2.399 210 N HA 0.498 5.238 4.740 -0.000 0.000 0.295 210 N C -0.110 175.567 175.510 0.279 0.000 1.048 210 N CA -0.745 52.357 53.050 0.087 0.000 0.886 210 N CB 1.694 40.218 38.487 0.061 0.000 1.185 210 N HN 0.871 nan 8.380 nan 0.000 0.487 211 R N 2.944 123.583 120.500 0.232 0.000 1.523 211 R HA 0.379 4.719 4.340 -0.000 0.000 0.081 211 R C -0.430 175.950 176.300 0.133 0.000 0.519 211 R CA -0.462 55.798 56.100 0.267 0.000 2.012 211 R CB -0.768 29.584 30.300 0.087 0.000 0.617 211 R HN 0.717 nan 8.270 nan 0.000 0.747 212 N N 0.640 119.383 118.700 0.071 0.000 4.088 212 N HA -0.141 4.599 4.740 -0.000 0.000 0.318 212 N C -1.245 174.299 175.510 0.057 0.000 2.184 212 N CA 0.804 53.882 53.050 0.046 0.000 3.032 212 N CB -0.111 38.393 38.487 0.028 0.000 0.280 212 N HN 0.792 nan 8.380 nan 0.000 0.793 213 E N -1.799 118.426 120.200 0.042 0.000 2.702 213 E HA -0.223 4.127 4.350 -0.000 0.000 0.292 213 E C 0.498 177.124 176.600 0.043 0.000 0.987 213 E CA 0.949 57.372 56.400 0.038 0.000 0.887 213 E CB -2.261 27.460 29.700 0.035 0.000 1.417 213 E HN 1.374 nan 8.360 nan 0.000 0.403 214 C N 0.000 119.329 119.300 0.049 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.048 59.018 0.050 0.000 1.963 214 C CB 0.000 27.761 27.740 0.036 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568