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 2dg0_1_H DATA FIRST_RESID 5 DATA SEQUENCE QQDLPTLFYS GKSNSAVPII SESELQTITA EPWLEISKKG LQLEGLNFDR DATA SEQUENCE QGQLFLLDVF EGNIFKINPE TKEIKRPFVS HKANPAAIKI HKDGRLFVCY DATA SEQUENCE LGDFKSTGGI FAATENGDNL QDIIEDLSTA YCIDDXVFDS KGGFYFTDFR DATA SEQUENCE GYSTNPLGGV YYVSPDFRTV TPIIQNISVA NGIALSTDEK VLWVTETTAN DATA SEQUENCE RLHRIALEDD GVTIQPFGAT IPYYFTGHEG PDSCCIDSDD NLYVAXYGQG DATA SEQUENCE RVLVFNKRGY PIGQILIPGR DEGHXLRSTH PQFIPGTNQL IICSNDIEXG DATA SEQUENCE GGSXLYTVNG FAKGHQSFQF Q 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.004 176.000 0.006 0.000 1.003 5 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 5 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 6 Q N 0.661 120.470 119.800 0.016 0.000 2.369 6 Q HA -0.024 4.316 4.340 0.000 0.000 0.206 6 Q C 0.516 176.533 176.000 0.028 0.000 0.963 6 Q CA 1.575 57.391 55.803 0.020 0.000 0.894 6 Q CB 0.177 28.930 28.738 0.026 0.000 0.965 6 Q HN 0.381 nan 8.270 nan 0.000 0.475 7 D N -0.464 119.952 120.400 0.027 0.000 2.350 7 D HA 0.068 4.709 4.640 0.000 0.000 0.213 7 D C 0.108 176.423 176.300 0.024 0.000 1.031 7 D CA -0.033 53.985 54.000 0.031 0.000 0.861 7 D CB 0.351 41.169 40.800 0.030 0.000 0.926 7 D HN 0.044 nan 8.370 nan 0.000 0.520 8 L N 2.229 123.458 121.223 0.010 0.000 2.456 8 L HA 0.213 4.553 4.340 0.000 0.000 0.272 8 L C -1.710 175.143 176.870 -0.028 0.000 1.189 8 L CA -1.567 53.269 54.840 -0.007 0.000 0.846 8 L CB 0.185 42.226 42.059 -0.029 0.000 1.111 8 L HN 0.044 nan 8.230 nan 0.000 0.475 9 P HA 0.018 nan 4.420 nan 0.000 0.265 9 P C -0.723 176.499 177.300 -0.130 0.000 1.187 9 P CA 0.093 63.168 63.100 -0.042 0.000 0.766 9 P CB 0.580 32.260 31.700 -0.034 0.000 0.820 10 T N 2.811 117.247 114.554 -0.197 0.000 2.906 10 T HA 0.485 4.835 4.350 0.000 0.000 0.295 10 T C -0.121 174.168 174.700 -0.685 0.000 1.061 10 T CA -0.574 61.233 62.100 -0.489 0.000 1.000 10 T CB 1.041 69.484 68.868 -0.709 0.000 1.103 10 T HN 0.184 nan 8.240 nan 0.000 0.486 11 L N 2.732 123.447 121.223 -0.846 0.000 2.275 11 L HA 0.591 4.932 4.340 0.000 0.000 0.288 11 L C -1.030 175.184 176.870 -1.093 0.000 1.046 11 L CA -0.592 53.661 54.840 -0.978 0.000 0.805 11 L CB 0.470 41.636 42.059 -1.488 0.000 1.193 11 L HN 0.539 nan 8.230 nan 0.000 0.426 12 F N 1.005 120.744 119.950 -0.351 0.000 2.556 12 F HA 0.341 4.868 4.527 0.000 0.000 0.327 12 F C -0.049 175.808 175.800 0.096 0.000 1.059 12 F CA -0.599 57.327 58.000 -0.123 0.000 0.953 12 F CB 1.035 40.018 39.000 -0.029 0.000 1.227 12 F HN 0.204 nan 8.300 nan 0.000 0.478 13 Y N 1.359 121.932 120.300 0.454 0.000 2.724 13 Y HA 0.243 4.793 4.550 0.000 0.000 0.354 13 Y C 0.487 176.508 175.900 0.201 0.000 1.270 13 Y CA -0.508 57.778 58.100 0.309 0.000 1.902 13 Y CB -0.385 38.196 38.460 0.201 0.000 1.981 13 Y HN 0.450 nan 8.280 nan 0.000 0.428 14 S N -0.666 115.227 115.700 0.321 0.000 2.607 14 S HA 0.856 5.326 4.470 0.000 0.000 0.303 14 S C 0.645 175.331 174.600 0.144 0.000 1.086 14 S CA -0.344 57.967 58.200 0.186 0.000 0.995 14 S CB 1.851 65.129 63.200 0.130 0.000 1.084 14 S HN 0.802 nan 8.310 nan 0.000 0.507 15 G N 2.489 111.342 108.800 0.089 0.000 2.614 15 G HA2 -0.320 3.641 3.960 0.000 0.000 0.303 15 G HA3 -0.320 3.641 3.960 0.000 0.000 0.303 15 G C 0.602 175.538 174.900 0.059 0.000 1.270 15 G CA 0.504 45.642 45.100 0.062 0.000 0.988 15 G HN 0.749 nan 8.290 nan 0.000 0.551 16 K N 0.548 120.977 120.400 0.048 0.000 2.360 16 K HA 0.035 4.356 4.320 0.000 0.000 0.201 16 K C 2.780 179.402 176.600 0.036 0.000 1.046 16 K CA 1.312 57.617 56.287 0.030 0.000 0.945 16 K CB -0.410 32.107 32.500 0.027 0.000 0.750 16 K HN 0.327 nan 8.250 nan 0.000 0.464 17 S N 1.040 116.791 115.700 0.085 0.000 2.515 17 S HA -0.047 4.423 4.470 0.000 0.000 0.231 17 S C 1.457 176.131 174.600 0.124 0.000 0.987 17 S CA 0.504 58.767 58.200 0.104 0.000 0.936 17 S CB -0.121 63.231 63.200 0.253 0.000 0.766 17 S HN 0.431 nan 8.310 nan 0.000 0.528 18 N N 0.784 119.554 118.700 0.117 0.000 2.280 18 N HA 0.092 4.832 4.740 0.000 0.000 0.192 18 N C 0.235 175.724 175.510 -0.035 0.000 1.109 18 N CA -0.132 52.960 53.050 0.070 0.000 0.855 18 N CB 0.287 38.826 38.487 0.087 0.000 0.974 18 N HN 0.175 nan 8.380 nan 0.000 0.482 19 S N -0.608 115.067 115.700 -0.043 0.000 2.601 19 S HA 0.425 4.896 4.470 0.000 0.000 0.271 19 S C 1.164 175.681 174.600 -0.139 0.000 1.305 19 S CA -0.260 57.887 58.200 -0.088 0.000 1.022 19 S CB 1.627 64.775 63.200 -0.087 0.000 0.940 19 S HN 0.286 nan 8.310 nan 0.000 0.525 20 A N 2.837 125.558 122.820 -0.165 0.000 1.929 20 A HA 0.153 4.473 4.320 0.000 0.000 0.216 20 A C 1.002 178.351 177.584 -0.391 0.000 1.176 20 A CA 1.344 53.265 52.037 -0.194 0.000 0.628 20 A CB -0.429 18.485 19.000 -0.145 0.000 0.816 20 A HN 1.516 nan 8.150 nan 0.000 0.444 21 V N -2.543 117.059 119.914 -0.520 0.000 2.502 21 V HA 0.334 4.455 4.120 0.000 0.000 0.261 21 V C -3.014 172.689 176.094 -0.652 0.000 0.996 21 V CA -2.114 59.518 62.300 -1.114 0.000 1.095 21 V CB 0.426 31.810 31.823 -0.732 0.000 1.325 21 V HN 0.251 nan 8.190 nan 0.000 0.574 22 P HA 0.315 nan 4.420 nan 0.000 0.267 22 P C -0.253 177.091 177.300 0.073 0.000 1.205 22 P CA 0.300 63.348 63.100 -0.087 0.000 0.765 22 P CB 1.554 33.237 31.700 -0.028 0.000 0.828 23 I N 5.483 126.091 120.570 0.062 0.000 2.307 23 I HA 0.434 4.604 4.170 0.000 0.000 0.287 23 I C 0.615 176.783 176.117 0.085 0.000 1.054 23 I CA -0.285 61.078 61.300 0.105 0.000 1.218 23 I CB 0.346 38.388 38.000 0.070 0.000 1.398 23 I HN 0.344 nan 8.210 nan 0.000 0.475 24 I N 3.791 124.425 120.570 0.108 0.000 2.882 24 I HA 0.343 4.513 4.170 0.000 0.000 0.298 24 I C -0.860 175.313 176.117 0.094 0.000 1.462 24 I CA -0.126 61.222 61.300 0.081 0.000 1.000 24 I CB 2.330 40.368 38.000 0.064 0.000 1.340 24 I HN 0.344 nan 8.210 nan 0.000 0.462 25 S N 3.568 119.311 115.700 0.072 0.000 2.654 25 S HA 0.312 4.782 4.470 0.000 0.000 0.283 25 S C 0.714 175.357 174.600 0.072 0.000 1.180 25 S CA -0.671 57.575 58.200 0.077 0.000 1.021 25 S CB 1.718 64.951 63.200 0.055 0.000 1.018 25 S HN 0.695 nan 8.310 nan 0.000 0.532 26 E N 1.386 121.641 120.200 0.091 0.000 2.130 26 E HA -0.177 4.173 4.350 0.000 0.000 0.196 26 E C 1.965 178.592 176.600 0.045 0.000 0.998 26 E CA 1.597 58.042 56.400 0.075 0.000 0.806 26 E CB -0.230 29.537 29.700 0.112 0.000 0.738 26 E HN 0.715 nan 8.360 nan 0.000 0.459 27 S N 0.718 116.444 115.700 0.044 0.000 2.469 27 S HA -0.136 4.334 4.470 0.000 0.000 0.238 27 S C 1.464 176.080 174.600 0.026 0.000 0.998 27 S CA 1.015 59.234 58.200 0.031 0.000 0.957 27 S CB -0.041 63.176 63.200 0.029 0.000 0.764 27 S HN 0.172 nan 8.310 nan 0.000 0.514 28 E N 0.422 120.639 120.200 0.029 0.000 2.498 28 E HA 0.392 4.742 4.350 0.000 0.000 0.203 28 E C -0.123 176.492 176.600 0.024 0.000 1.013 28 E CA -0.269 56.147 56.400 0.026 0.000 0.927 28 E CB 0.161 29.878 29.700 0.029 0.000 1.012 28 E HN 0.498 nan 8.360 nan 0.000 0.482 29 L N 1.909 123.143 121.223 0.018 0.000 2.483 29 L HA 0.009 4.349 4.340 0.000 0.000 0.276 29 L C 0.807 177.687 176.870 0.016 0.000 1.213 29 L CA 0.013 54.858 54.840 0.009 0.000 0.843 29 L CB 0.351 42.397 42.059 -0.023 0.000 1.107 29 L HN 0.198 nan 8.230 nan 0.000 0.487 30 Q N 2.153 121.975 119.800 0.035 0.000 2.247 30 Q HA 0.044 4.384 4.340 0.000 0.000 0.288 30 Q C -1.030 174.974 176.000 0.007 0.000 1.079 30 Q CA 0.327 56.154 55.803 0.041 0.000 0.932 30 Q CB 0.482 29.270 28.738 0.083 0.000 1.133 30 Q HN 0.607 nan 8.270 nan 0.000 0.377 31 T N 5.824 120.378 114.554 -0.001 0.000 2.893 31 T HA 0.681 5.031 4.350 0.000 0.000 0.291 31 T C -0.411 174.274 174.700 -0.024 0.000 1.028 31 T CA -0.664 61.425 62.100 -0.019 0.000 0.995 31 T CB 0.872 69.733 68.868 -0.011 0.000 1.051 31 T HN 0.659 nan 8.240 nan 0.000 0.470 32 I N -1.429 119.116 120.570 -0.043 0.000 2.994 32 I HA 0.750 4.920 4.170 0.000 0.000 0.306 32 I C -0.947 175.144 176.117 -0.043 0.000 1.195 32 I CA -0.985 60.290 61.300 -0.042 0.000 1.001 32 I CB 2.577 40.535 38.000 -0.070 0.000 1.244 32 I HN 0.364 nan 8.210 nan 0.000 0.437 33 T N 3.110 117.646 114.554 -0.031 0.000 2.758 33 T HA 0.660 5.010 4.350 0.000 0.000 0.285 33 T C 0.202 174.890 174.700 -0.020 0.000 0.981 33 T CA -0.352 61.728 62.100 -0.032 0.000 0.965 33 T CB 1.359 70.216 68.868 -0.017 0.000 0.927 33 T HN 0.825 nan 8.240 nan 0.000 0.448 34 A N 3.649 126.450 122.820 -0.033 0.000 2.425 34 A HA 0.406 4.726 4.320 0.000 0.000 0.242 34 A C 0.304 177.966 177.584 0.130 0.000 1.077 34 A CA -0.266 51.786 52.037 0.025 0.000 0.781 34 A CB 0.232 19.240 19.000 0.014 0.000 1.020 34 A HN 0.832 nan 8.150 nan 0.000 0.494 35 E N 1.042 121.345 120.200 0.173 0.000 2.202 35 E HA 0.388 4.739 4.350 0.000 0.000 0.272 35 E C -2.596 174.149 176.600 0.243 0.000 0.951 35 E CA -2.004 54.514 56.400 0.197 0.000 0.813 35 E CB 1.207 30.974 29.700 0.113 0.000 1.151 35 E HN 0.395 nan 8.360 nan 0.000 0.398 36 P HA -0.098 nan 4.420 nan 0.000 0.265 36 P C -0.786 176.532 177.300 0.031 0.000 1.193 36 P CA 0.369 63.404 63.100 -0.108 0.000 0.765 36 P CB 0.419 32.059 31.700 -0.100 0.000 0.823 37 W N 5.192 126.352 121.300 -0.232 0.000 3.298 37 W HA 0.364 5.024 4.660 0.000 0.000 0.239 37 W C -0.983 175.454 176.519 -0.138 0.000 1.082 37 W CA 0.453 57.718 57.345 -0.134 0.000 1.711 37 W CB 0.718 30.122 29.460 -0.092 0.000 0.944 37 W HN 0.121 nan 8.180 nan 0.000 0.712 38 L N 2.517 123.640 121.223 -0.166 0.000 2.710 38 L HA 0.261 4.601 4.340 0.000 0.000 0.262 38 L C -1.146 175.593 176.870 -0.219 0.000 0.940 38 L CA -0.250 54.394 54.840 -0.328 0.000 0.944 38 L CB 1.413 43.133 42.059 -0.565 0.000 1.348 38 L HN 0.005 nan 8.230 nan 0.000 0.425 39 E N 4.342 124.415 120.200 -0.212 0.000 2.259 39 E HA 0.173 4.523 4.350 0.000 0.000 0.281 39 E C 0.504 177.000 176.600 -0.173 0.000 1.037 39 E CA -0.545 55.749 56.400 -0.177 0.000 0.854 39 E CB 1.001 30.615 29.700 -0.143 0.000 1.051 39 E HN 0.595 nan 8.360 nan 0.000 0.409 40 I N 2.252 122.710 120.570 -0.187 0.000 2.852 40 I HA 0.009 4.179 4.170 0.000 0.000 0.264 40 I C 0.961 176.978 176.117 -0.166 0.000 1.179 40 I CA 0.724 61.877 61.300 -0.246 0.000 1.480 40 I CB -0.334 37.422 38.000 -0.405 0.000 1.111 40 I HN 0.372 nan 8.210 nan 0.000 0.441 41 S N -0.375 115.258 115.700 -0.111 0.000 2.586 41 S HA 0.256 4.726 4.470 0.000 0.000 0.277 41 S C 0.287 174.867 174.600 -0.033 0.000 1.131 41 S CA -0.631 57.540 58.200 -0.049 0.000 0.848 41 S CB 1.144 64.334 63.200 -0.016 0.000 1.091 41 S HN -0.022 nan 8.310 nan 0.000 0.453 42 K N 1.472 121.863 120.400 -0.013 0.000 2.365 42 K HA 0.146 4.467 4.320 0.000 0.000 0.197 42 K C 0.703 177.311 176.600 0.013 0.000 1.042 42 K CA 0.321 56.605 56.287 -0.005 0.000 0.987 42 K CB -0.238 32.260 32.500 -0.003 0.000 0.779 42 K HN 0.439 nan 8.250 nan 0.000 0.484 43 K N 0.989 121.403 120.400 0.022 0.000 2.154 43 K HA 0.197 4.517 4.320 0.000 0.000 0.264 43 K C -0.045 176.584 176.600 0.048 0.000 1.008 43 K CA -0.175 56.137 56.287 0.042 0.000 0.937 43 K CB 0.918 33.449 32.500 0.053 0.000 1.002 43 K HN 0.050 nan 8.250 nan 0.000 0.469 44 G N 3.836 112.678 108.800 0.070 0.000 2.394 44 G HA2 0.356 4.316 3.960 0.000 0.000 0.298 44 G HA3 0.356 4.316 3.960 0.000 0.000 0.298 44 G C -0.632 174.325 174.900 0.096 0.000 1.087 44 G CA -0.418 44.732 45.100 0.083 0.000 1.035 44 G HN 0.406 nan 8.290 nan 0.000 0.420 45 L N 1.604 122.861 121.223 0.056 0.000 2.346 45 L HA 0.350 4.690 4.340 0.000 0.000 0.274 45 L C 0.190 177.036 176.870 -0.042 0.000 1.007 45 L CA -1.075 53.786 54.840 0.035 0.000 0.818 45 L CB 2.483 44.562 42.059 0.033 0.000 1.284 45 L HN 0.405 nan 8.230 nan 0.000 0.424 46 Q N 3.104 122.795 119.800 -0.182 0.000 2.837 46 Q HA 0.282 4.622 4.340 0.000 0.000 0.235 46 Q C -0.725 175.163 176.000 -0.188 0.000 1.348 46 Q CA 0.059 55.673 55.803 -0.314 0.000 0.990 46 Q CB -0.313 27.846 28.738 -0.966 0.000 1.570 46 Q HN 0.435 nan 8.270 nan 0.000 0.575 47 L N 2.081 123.251 121.223 -0.088 0.000 2.514 47 L HA 0.161 4.501 4.340 0.000 0.000 0.280 47 L C 0.645 177.494 176.870 -0.035 0.000 1.223 47 L CA 0.633 55.434 54.840 -0.065 0.000 0.864 47 L CB 0.266 42.285 42.059 -0.066 0.000 1.118 47 L HN 0.544 nan 8.230 nan 0.000 0.494 48 E N 0.565 120.743 120.200 -0.036 0.000 2.432 48 E HA 0.241 4.591 4.350 0.000 0.000 0.279 48 E C -0.201 176.338 176.600 -0.101 0.000 1.099 48 E CA 0.108 56.498 56.400 -0.017 0.000 0.859 48 E CB 1.774 31.462 29.700 -0.020 0.000 1.402 48 E HN 0.642 nan 8.360 nan 0.000 0.451 49 G N 1.501 110.180 108.800 -0.201 0.000 2.338 49 G HA2 -0.262 3.698 3.960 0.000 0.000 0.296 49 G HA3 -0.262 3.698 3.960 0.000 0.000 0.296 49 G C 0.149 174.788 174.900 -0.435 0.000 1.040 49 G CA 0.811 45.690 45.100 -0.368 0.000 1.004 49 G HN 0.194 nan 8.290 nan 0.000 0.509 50 L N 0.002 120.825 121.223 -0.667 0.000 2.485 50 L HA 0.329 4.669 4.340 0.000 0.000 0.275 50 L C 0.856 177.590 176.870 -0.228 0.000 1.207 50 L CA 0.138 54.765 54.840 -0.355 0.000 0.855 50 L CB 0.627 42.546 42.059 -0.233 0.000 1.114 50 L HN 0.448 nan 8.230 nan 0.000 0.485 51 N N 1.993 120.603 118.700 -0.150 0.000 2.827 51 N HA 0.282 5.023 4.740 0.000 0.000 0.248 51 N C -1.642 173.904 175.510 0.060 0.000 1.074 51 N CA -0.548 52.532 53.050 0.050 0.000 1.042 51 N CB 1.242 39.774 38.487 0.075 0.000 1.684 51 N HN 0.184 nan 8.380 nan 0.000 0.542 52 F N 1.466 121.581 119.950 0.275 0.000 2.397 52 F HA 0.272 4.799 4.527 0.000 0.000 0.331 52 F C 0.993 176.957 175.800 0.273 0.000 1.090 52 F CA -0.393 57.808 58.000 0.335 0.000 1.065 52 F CB 0.885 40.118 39.000 0.389 0.000 1.184 52 F HN 0.442 nan 8.300 nan 0.000 0.499 53 D N 0.644 121.336 120.400 0.488 0.000 2.451 53 D HA 0.186 4.826 4.640 0.000 0.000 0.259 53 D C 1.164 177.604 176.300 0.235 0.000 1.201 53 D CA -0.664 53.490 54.000 0.258 0.000 1.028 53 D CB 0.458 41.482 40.800 0.373 0.000 1.095 53 D HN 0.513 nan 8.370 nan 0.000 0.539 54 R N -1.098 119.451 120.500 0.082 0.000 2.159 54 R HA -0.136 4.204 4.340 0.000 0.000 0.237 54 R C 1.204 177.665 176.300 0.268 0.000 1.131 54 R CA 1.157 57.364 56.100 0.178 0.000 0.982 54 R CB 0.022 30.360 30.300 0.064 0.000 0.868 54 R HN 0.436 nan 8.270 nan 0.000 0.453 55 Q N -0.869 119.070 119.800 0.231 0.000 2.403 55 Q HA 0.103 4.444 4.340 0.000 0.000 0.203 55 Q C 0.949 177.081 176.000 0.220 0.000 0.932 55 Q CA 0.828 56.747 55.803 0.194 0.000 0.945 55 Q CB 0.973 29.807 28.738 0.161 0.000 1.045 55 Q HN 0.576 nan 8.270 nan 0.000 0.511 56 G N 1.075 110.066 108.800 0.318 0.000 2.143 56 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 56 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 56 G C -0.011 175.142 174.900 0.421 0.000 0.991 56 G CA -0.059 45.235 45.100 0.322 0.000 0.689 56 G HN 0.216 nan 8.290 nan 0.000 0.522 57 Q N -0.148 119.870 119.800 0.364 0.000 2.259 57 Q HA 0.500 4.840 4.340 0.000 0.000 0.249 57 Q C 0.344 176.430 176.000 0.143 0.000 0.914 57 Q CA -0.724 55.205 55.803 0.210 0.000 0.904 57 Q CB 1.858 30.620 28.738 0.039 0.000 1.213 57 Q HN 0.326 nan 8.270 nan 0.000 0.428 58 L N 3.702 124.871 121.223 -0.091 0.000 2.290 58 L HA 0.411 4.752 4.340 0.000 0.000 0.284 58 L C -1.220 175.390 176.870 -0.434 0.000 1.078 58 L CA -0.053 54.503 54.840 -0.473 0.000 0.815 58 L CB -0.142 41.656 42.059 -0.435 0.000 1.162 58 L HN 0.487 nan 8.230 nan 0.000 0.435 59 F N 5.995 125.810 119.950 -0.226 0.000 2.480 59 F HA 0.670 5.198 4.527 0.000 0.000 0.329 59 F C 0.413 176.136 175.800 -0.128 0.000 1.091 59 F CA -0.444 57.498 58.000 -0.097 0.000 0.972 59 F CB 1.775 40.750 39.000 -0.041 0.000 1.150 59 F HN 0.476 nan 8.300 nan 0.000 0.467 60 L N 1.777 123.086 121.223 0.143 0.000 2.963 60 L HA 0.925 5.265 4.340 0.000 0.000 0.273 60 L C -2.033 174.943 176.870 0.176 0.000 1.078 60 L CA -1.330 53.546 54.840 0.059 0.000 0.970 60 L CB 2.191 44.226 42.059 -0.041 0.000 1.564 60 L HN 0.522 nan 8.230 nan 0.000 0.381 61 L N -1.927 119.376 121.223 0.133 0.000 2.801 61 L HA 0.774 5.114 4.340 0.000 0.000 0.264 61 L C -1.912 175.046 176.870 0.147 0.000 1.086 61 L CA -0.463 54.496 54.840 0.199 0.000 0.920 61 L CB 1.351 43.433 42.059 0.038 0.000 1.529 61 L HN 0.782 nan 8.230 nan 0.000 0.399 62 D N -0.272 120.223 120.400 0.158 0.000 2.505 62 D HA 0.375 5.015 4.640 0.000 0.000 0.249 62 D C 0.391 176.677 176.300 -0.024 0.000 1.082 62 D CA -0.550 53.477 54.000 0.045 0.000 0.839 62 D CB 2.418 43.291 40.800 0.122 0.000 1.317 62 D HN 0.361 nan 8.370 nan 0.000 0.497 63 V N 2.560 122.381 119.914 -0.154 0.000 2.261 63 V HA -0.245 3.875 4.120 0.000 0.000 0.246 63 V C 2.200 178.354 176.094 0.101 0.000 1.047 63 V CA 1.472 63.715 62.300 -0.095 0.000 1.015 63 V CB -0.921 30.778 31.823 -0.207 0.000 0.642 63 V HN 0.602 nan 8.190 nan 0.000 0.446 64 F N 0.214 120.213 119.950 0.082 0.000 2.171 64 F HA -0.142 4.385 4.527 0.000 0.000 0.300 64 F C 2.505 178.331 175.800 0.044 0.000 1.090 64 F CA 1.376 59.419 58.000 0.073 0.000 1.293 64 F CB -0.117 38.935 39.000 0.087 0.000 1.013 64 F HN 0.215 nan 8.300 nan 0.000 0.486 65 E N -0.761 119.564 120.200 0.208 0.000 2.431 65 E HA 0.133 4.483 4.350 0.000 0.000 0.200 65 E C 1.574 178.201 176.600 0.046 0.000 0.995 65 E CA 0.418 56.886 56.400 0.113 0.000 0.915 65 E CB 0.567 30.327 29.700 0.101 0.000 0.930 65 E HN 0.393 nan 8.360 nan 0.000 0.496 66 G N 2.228 111.050 108.800 0.038 0.000 2.148 66 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 66 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 66 G C -0.012 174.832 174.900 -0.093 0.000 0.981 66 G CA 0.017 45.109 45.100 -0.013 0.000 0.670 66 G HN 0.147 nan 8.290 nan 0.000 0.528 67 N N 0.040 118.668 118.700 -0.119 0.000 2.479 67 N HA 0.365 5.105 4.740 0.000 0.000 0.257 67 N C 0.330 175.578 175.510 -0.436 0.000 1.232 67 N CA 0.436 53.278 53.050 -0.347 0.000 0.920 67 N CB 0.801 38.995 38.487 -0.488 0.000 1.105 67 N HN 0.328 nan 8.380 nan 0.000 0.444 68 I N 2.627 122.816 120.570 -0.636 0.000 2.418 68 I HA 0.305 4.475 4.170 0.000 0.000 0.287 68 I C -0.766 175.069 176.117 -0.470 0.000 1.008 68 I CA -0.588 60.423 61.300 -0.482 0.000 1.104 68 I CB 0.685 38.230 38.000 -0.758 0.000 1.264 68 I HN 0.197 nan 8.210 nan 0.000 0.438 69 F N 5.040 124.944 119.950 -0.078 0.000 2.458 69 F HA 0.530 5.057 4.527 0.000 0.000 0.330 69 F C 0.258 175.985 175.800 -0.121 0.000 1.082 69 F CA -0.829 57.125 58.000 -0.077 0.000 0.995 69 F CB 1.341 40.289 39.000 -0.086 0.000 1.170 69 F HN 0.263 nan 8.300 nan 0.000 0.478 70 K N 3.528 123.910 120.400 -0.031 0.000 2.413 70 K HA 0.686 5.006 4.320 0.000 0.000 0.257 70 K C -1.585 174.882 176.600 -0.222 0.000 0.946 70 K CA -0.318 55.727 56.287 -0.404 0.000 0.823 70 K CB 1.118 33.335 32.500 -0.472 0.000 1.109 70 K HN 0.699 nan 8.250 nan 0.000 0.427 71 I N 2.836 123.260 120.570 -0.243 0.000 2.569 71 I HA 0.227 4.397 4.170 0.000 0.000 0.296 71 I C -0.344 175.738 176.117 -0.059 0.000 1.028 71 I CA -1.123 60.110 61.300 -0.111 0.000 1.082 71 I CB 1.898 39.862 38.000 -0.060 0.000 1.264 71 I HN 0.566 nan 8.210 nan 0.000 0.429 72 N N 7.787 126.470 118.700 -0.029 0.000 2.462 72 N HA 0.224 4.965 4.740 0.000 0.000 0.242 72 N C -1.755 173.796 175.510 0.069 0.000 1.010 72 N CA -2.003 51.062 53.050 0.025 0.000 0.939 72 N CB 1.572 40.059 38.487 -0.001 0.000 1.127 72 N HN 0.328 nan 8.380 nan 0.000 0.509 73 P HA -0.149 nan 4.420 nan 0.000 0.221 73 P C 0.754 178.187 177.300 0.221 0.000 1.145 73 P CA 1.072 64.405 63.100 0.389 0.000 0.795 73 P CB 0.736 32.760 31.700 0.540 0.000 0.775 74 E N 0.693 120.966 120.200 0.121 0.000 2.014 74 E HA -0.103 4.247 4.350 0.000 0.000 0.190 74 E C 2.059 178.661 176.600 0.002 0.000 0.980 74 E CA 2.151 58.592 56.400 0.068 0.000 0.807 74 E CB -0.904 28.831 29.700 0.057 0.000 0.770 74 E HN 0.212 nan 8.360 nan 0.000 0.451 75 T N -2.186 112.356 114.554 -0.019 0.000 3.067 75 T HA 0.131 4.481 4.350 0.000 0.000 0.257 75 T C 0.556 175.190 174.700 -0.109 0.000 1.105 75 T CA 0.477 62.545 62.100 -0.053 0.000 1.104 75 T CB -0.179 68.667 68.868 -0.035 0.000 0.925 75 T HN 0.242 nan 8.240 nan 0.000 0.498 76 K N 1.149 121.462 120.400 -0.146 0.000 3.230 76 K HA -0.165 4.156 4.320 0.000 0.000 0.285 76 K C -0.049 176.446 176.600 -0.175 0.000 1.196 76 K CA 0.761 56.898 56.287 -0.251 0.000 0.838 76 K CB -1.524 30.756 32.500 -0.368 0.000 1.262 76 K HN 0.831 nan 8.250 nan 0.000 0.492 77 E N 1.355 121.491 120.200 -0.108 0.000 2.313 77 E HA 0.278 4.628 4.350 0.000 0.000 0.276 77 E C -0.480 176.080 176.600 -0.067 0.000 1.031 77 E CA -0.375 55.980 56.400 -0.075 0.000 0.857 77 E CB 0.655 30.326 29.700 -0.047 0.000 1.040 77 E HN 0.213 nan 8.360 nan 0.000 0.408 78 I N 4.481 125.024 120.570 -0.045 0.000 2.354 78 I HA 0.313 4.483 4.170 0.000 0.000 0.292 78 I C -0.050 176.086 176.117 0.030 0.000 0.989 78 I CA -0.692 60.606 61.300 -0.003 0.000 1.188 78 I CB 1.454 39.462 38.000 0.013 0.000 1.342 78 I HN 0.414 nan 8.210 nan 0.000 0.457 79 K N 5.327 125.750 120.400 0.038 0.000 2.340 79 K HA 0.614 4.934 4.320 0.000 0.000 0.244 79 K C -0.491 176.118 176.600 0.016 0.000 0.973 79 K CA -1.027 55.274 56.287 0.024 0.000 0.828 79 K CB 2.483 34.984 32.500 0.003 0.000 1.226 79 K HN 0.399 nan 8.250 nan 0.000 0.437 80 R N 2.151 122.631 120.500 -0.033 0.000 2.748 80 R HA 0.165 4.505 4.340 0.000 0.000 0.283 80 R C -1.684 174.580 176.300 -0.059 0.000 1.507 80 R CA -1.519 54.492 56.100 -0.148 0.000 1.666 80 R CB 0.360 30.538 30.300 -0.203 0.000 1.237 80 R HN 0.472 nan 8.270 nan 0.000 0.633 81 P HA -0.199 nan 4.420 nan 0.000 0.217 81 P C -0.012 177.487 177.300 0.332 0.000 1.158 81 P CA 1.615 64.845 63.100 0.216 0.000 0.887 81 P CB 0.058 31.991 31.700 0.389 0.000 0.792 82 F N -4.604 115.329 119.950 -0.029 0.000 3.122 82 F HA 0.621 5.148 4.527 0.000 0.000 0.325 82 F C -1.918 173.850 175.800 -0.054 0.000 1.162 82 F CA -1.453 56.528 58.000 -0.033 0.000 0.876 82 F CB 0.773 39.773 39.000 0.000 0.000 1.429 82 F HN -0.371 nan 8.300 nan 0.000 0.484 83 V N 1.339 121.300 119.914 0.078 0.000 2.656 83 V HA 0.522 4.643 4.120 0.000 0.000 0.307 83 V C -0.213 175.949 176.094 0.114 0.000 1.051 83 V CA -0.838 61.430 62.300 -0.054 0.000 0.893 83 V CB 1.610 33.417 31.823 -0.026 0.000 0.999 83 V HN 0.951 nan 8.190 nan 0.000 0.426 84 S N 2.705 118.423 115.700 0.031 0.000 2.549 84 S HA 0.033 4.503 4.470 0.000 0.000 0.286 84 S C 1.202 175.792 174.600 -0.016 0.000 1.314 84 S CA -0.098 58.164 58.200 0.103 0.000 1.062 84 S CB 0.117 63.357 63.200 0.066 0.000 0.865 84 S HN 0.954 nan 8.310 nan 0.000 0.498 85 H N 2.967 121.912 119.070 -0.207 0.000 2.553 85 H HA 0.373 4.929 4.556 0.000 0.000 0.265 85 H C -0.209 174.940 175.328 -0.299 0.000 0.964 85 H CA -0.252 55.647 56.048 -0.248 0.000 1.156 85 H CB 0.031 29.605 29.762 -0.314 0.000 1.411 85 H HN 0.297 nan 8.280 nan 0.000 0.558 86 K N 1.402 121.353 120.400 -0.748 0.000 2.156 86 K HA 0.578 4.898 4.320 0.000 0.000 0.254 86 K C -0.208 176.166 176.600 -0.375 0.000 0.950 86 K CA -0.766 55.077 56.287 -0.740 0.000 0.849 86 K CB 2.503 34.130 32.500 -1.455 0.000 1.100 86 K HN 0.222 nan 8.250 nan 0.000 0.434 87 A N 2.650 125.315 122.820 -0.259 0.000 2.401 87 A HA 0.186 4.506 4.320 0.000 0.000 0.259 87 A C 0.103 177.670 177.584 -0.028 0.000 1.103 87 A CA -0.158 51.809 52.037 -0.116 0.000 0.789 87 A CB -0.262 18.666 19.000 -0.120 0.000 1.035 87 A HN 0.841 nan 8.150 nan 0.000 0.491 88 N N 0.255 118.967 118.700 0.021 0.000 2.671 88 N HA -0.105 4.635 4.740 0.000 0.000 0.261 88 N C -2.657 172.930 175.510 0.128 0.000 1.053 88 N CA 1.034 54.147 53.050 0.106 0.000 0.732 88 N CB -1.421 37.118 38.487 0.086 0.000 0.887 88 N HN 0.580 nan 8.380 nan 0.000 0.546 89 P HA 0.183 nan 4.420 nan 0.000 0.271 89 P C 0.183 177.505 177.300 0.037 0.000 1.216 89 P CA -0.080 63.084 63.100 0.107 0.000 0.776 89 P CB 1.313 33.057 31.700 0.073 0.000 0.881 90 A N 2.324 125.147 122.820 0.004 0.000 2.312 90 A HA 0.618 4.938 4.320 0.000 0.000 0.215 90 A C 0.688 178.250 177.584 -0.037 0.000 1.256 90 A CA 0.582 52.593 52.037 -0.045 0.000 0.966 90 A CB 0.190 19.125 19.000 -0.108 0.000 1.053 90 A HN 0.684 nan 8.150 nan 0.000 0.510 91 A N -0.452 122.342 122.820 -0.045 0.000 2.594 91 A HA 0.718 5.038 4.320 0.000 0.000 0.295 91 A C -1.483 176.051 177.584 -0.082 0.000 1.071 91 A CA -0.333 51.678 52.037 -0.044 0.000 0.685 91 A CB 0.796 19.803 19.000 0.011 0.000 1.285 91 A HN 0.239 nan 8.150 nan 0.000 0.405 92 I N 1.185 121.707 120.570 -0.079 0.000 2.447 92 I HA 0.432 4.602 4.170 0.000 0.000 0.287 92 I C -0.756 175.346 176.117 -0.026 0.000 1.023 92 I CA -0.664 60.594 61.300 -0.070 0.000 1.083 92 I CB 2.171 40.136 38.000 -0.058 0.000 1.245 92 I HN 0.470 nan 8.210 nan 0.000 0.434 93 K N 6.523 126.923 120.400 -0.001 0.000 2.413 93 K HA 0.590 4.910 4.320 0.000 0.000 0.257 93 K C -0.838 175.886 176.600 0.207 0.000 0.946 93 K CA -0.313 56.014 56.287 0.068 0.000 0.823 93 K CB 1.662 34.112 32.500 -0.084 0.000 1.109 93 K HN 0.445 nan 8.250 nan 0.000 0.427 94 I N 3.635 124.309 120.570 0.175 0.000 2.441 94 I HA 0.122 4.292 4.170 0.000 0.000 0.287 94 I C 0.827 177.028 176.117 0.140 0.000 1.049 94 I CA -0.612 60.770 61.300 0.137 0.000 1.381 94 I CB 0.602 38.587 38.000 -0.024 0.000 1.409 94 I HN 0.539 nan 8.210 nan 0.000 0.523 95 H N 6.357 125.437 119.070 0.018 0.000 2.603 95 H HA 0.062 4.618 4.556 0.000 0.000 0.370 95 H C 0.765 175.845 175.328 -0.414 0.000 1.225 95 H CA 0.327 56.190 56.048 -0.309 0.000 1.410 95 H CB 1.175 30.909 29.762 -0.047 0.000 1.495 95 H HN 0.589 nan 8.280 nan 0.000 0.602 96 K N 0.895 120.812 120.400 -0.806 0.000 2.209 96 K HA -0.136 4.184 4.320 0.000 0.000 0.204 96 K C 0.709 177.194 176.600 -0.192 0.000 1.048 96 K CA 1.698 57.519 56.287 -0.776 0.000 0.940 96 K CB 0.039 31.700 32.500 -1.399 0.000 0.729 96 K HN 0.615 nan 8.250 nan 0.000 0.451 97 D N -1.358 119.137 120.400 0.158 0.000 2.336 97 D HA 0.053 4.693 4.640 0.000 0.000 0.229 97 D C 1.007 177.301 176.300 -0.010 0.000 1.061 97 D CA 0.698 54.703 54.000 0.009 0.000 0.875 97 D CB 0.268 41.020 40.800 -0.080 0.000 0.904 97 D HN 0.356 nan 8.370 nan 0.000 0.525 98 G N 0.009 108.809 108.800 0.000 0.000 2.217 98 G HA2 -0.328 3.632 3.960 0.000 0.000 0.246 98 G HA3 -0.328 3.632 3.960 0.000 0.000 0.246 98 G C 0.448 175.359 174.900 0.019 0.000 0.990 98 G CA -0.071 45.026 45.100 -0.005 0.000 0.627 98 G HN 0.470 nan 8.290 nan 0.000 0.522 99 R N -0.461 120.089 120.500 0.084 0.000 2.641 99 R HA 0.507 4.847 4.340 0.000 0.000 0.269 99 R C -0.224 176.190 176.300 0.190 0.000 1.074 99 R CA -0.291 55.873 56.100 0.108 0.000 1.133 99 R CB 0.389 30.772 30.300 0.139 0.000 1.029 99 R HN 0.127 nan 8.270 nan 0.000 0.488 100 L N 3.152 124.414 121.223 0.065 0.000 2.272 100 L HA 0.333 4.673 4.340 0.000 0.000 0.289 100 L C -0.690 176.215 176.870 0.059 0.000 1.032 100 L CA 0.332 55.202 54.840 0.049 0.000 0.810 100 L CB 0.736 42.739 42.059 -0.092 0.000 1.205 100 L HN 0.417 nan 8.230 nan 0.000 0.422 101 F N 3.082 122.962 119.950 -0.117 0.000 2.415 101 F HA 0.536 5.063 4.527 0.000 0.000 0.348 101 F C 0.049 175.624 175.800 -0.376 0.000 1.119 101 F CA -0.874 56.975 58.000 -0.252 0.000 1.069 101 F CB 1.516 40.357 39.000 -0.265 0.000 1.124 101 F HN 0.040 nan 8.300 nan 0.000 0.472 102 V N 3.536 123.137 119.914 -0.522 0.000 2.409 102 V HA 0.255 4.375 4.120 0.000 0.000 0.291 102 V C -0.393 175.464 176.094 -0.394 0.000 1.020 102 V CA -0.939 61.024 62.300 -0.561 0.000 0.848 102 V CB 1.266 32.485 31.823 -1.007 0.000 0.990 102 V HN 0.826 nan 8.190 nan 0.000 0.430 103 C N 5.914 125.084 119.300 -0.217 0.000 2.452 103 C HA 0.730 5.190 4.460 0.000 0.000 0.379 103 C C -0.177 174.795 174.990 -0.031 0.000 1.275 103 C CA -0.695 58.213 59.018 -0.183 0.000 2.056 103 C CB -0.561 27.088 27.740 -0.152 0.000 2.506 103 C HN 0.892 nan 8.230 nan 0.000 0.560 104 Y N -0.151 120.095 120.300 -0.090 0.000 2.562 104 Y HA 0.665 5.215 4.550 0.000 0.000 0.345 104 Y C -0.123 175.772 175.900 -0.009 0.000 1.045 104 Y CA -1.305 56.772 58.100 -0.039 0.000 1.028 104 Y CB 0.523 38.981 38.460 -0.003 0.000 1.297 104 Y HN 0.415 nan 8.280 nan 0.000 0.463 105 L N 2.477 123.797 121.223 0.162 0.000 2.416 105 L HA 0.369 4.709 4.340 0.000 0.000 0.216 105 L C 1.586 178.530 176.870 0.124 0.000 1.098 105 L CA 0.629 55.561 54.840 0.154 0.000 0.840 105 L CB -0.476 41.765 42.059 0.304 0.000 0.981 105 L HN 1.210 nan 8.230 nan 0.000 0.462 106 G N 2.040 110.920 108.800 0.134 0.000 2.561 106 G HA2 -0.422 3.538 3.960 0.000 0.000 0.289 106 G HA3 -0.422 3.538 3.960 0.000 0.000 0.289 106 G C 0.423 175.169 174.900 -0.258 0.000 1.169 106 G CA 0.462 45.581 45.100 0.032 0.000 0.980 106 G HN 0.490 nan 8.290 nan 0.000 0.550 107 D N 0.600 120.901 120.400 -0.164 0.000 2.328 107 D HA 0.270 4.910 4.640 0.000 0.000 0.226 107 D C 1.384 177.624 176.300 -0.100 0.000 1.066 107 D CA 0.741 54.606 54.000 -0.225 0.000 0.861 107 D CB -0.527 40.241 40.800 -0.054 0.000 0.912 107 D HN 0.999 nan 8.370 nan 0.000 0.521 108 F N -0.874 119.154 119.950 0.130 0.000 2.748 108 F HA -0.307 4.220 4.527 0.000 0.000 0.370 108 F C 1.554 177.444 175.800 0.149 0.000 0.620 108 F CA 0.804 58.904 58.000 0.166 0.000 1.233 108 F CB -1.230 37.871 39.000 0.168 0.000 1.708 108 F HN 0.120 nan 8.300 nan 0.000 0.298 109 K N -0.722 119.831 120.400 0.255 0.000 2.443 109 K HA 0.226 4.546 4.320 0.000 0.000 0.200 109 K C 1.459 178.133 176.600 0.123 0.000 1.278 109 K CA 1.111 57.505 56.287 0.178 0.000 0.925 109 K CB 0.859 33.442 32.500 0.138 0.000 1.225 109 K HN 0.270 nan 8.250 nan 0.000 0.514 110 S N -0.808 114.952 115.700 0.100 0.000 2.290 110 S HA -0.078 4.393 4.470 0.000 0.000 0.266 110 S C 1.051 175.683 174.600 0.054 0.000 0.995 110 S CA 0.009 58.245 58.200 0.060 0.000 1.482 110 S CB -0.087 63.130 63.200 0.027 0.000 1.176 110 S HN 0.113 nan 8.310 nan 0.000 0.599 111 T N 0.778 115.372 114.554 0.066 0.000 3.393 111 T HA 0.544 4.894 4.350 0.000 0.000 0.248 111 T C 0.826 175.608 174.700 0.137 0.000 0.992 111 T CA 0.277 62.426 62.100 0.082 0.000 0.929 111 T CB -0.279 68.627 68.868 0.062 0.000 1.065 111 T HN 0.593 nan 8.240 nan 0.000 0.597 112 G N -0.686 108.152 108.800 0.064 0.000 2.535 112 G HA2 0.736 4.696 3.960 0.000 0.000 0.303 112 G HA3 0.736 4.696 3.960 0.000 0.000 0.303 112 G C -0.012 174.632 174.900 -0.425 0.000 1.237 112 G CA -0.381 44.653 45.100 -0.109 0.000 0.986 112 G HN 0.798 nan 8.290 nan 0.000 0.494 113 G N -1.706 106.388 108.800 -1.177 0.000 2.335 113 G HA2 0.432 4.392 3.960 0.000 0.000 0.291 113 G HA3 0.432 4.392 3.960 0.000 0.000 0.291 113 G C -1.785 172.482 174.900 -1.056 0.000 1.261 113 G CA -0.752 43.785 45.100 -0.938 0.000 0.871 113 G HN 0.773 nan 8.290 nan 0.000 0.491 114 I N 0.785 121.089 120.570 -0.444 0.000 2.569 114 I HA 0.558 4.728 4.170 0.000 0.000 0.290 114 I C -0.923 175.219 176.117 0.040 0.000 1.088 114 I CA -0.748 60.413 61.300 -0.232 0.000 1.047 114 I CB 2.077 39.884 38.000 -0.321 0.000 1.237 114 I HN 0.634 nan 8.210 nan 0.000 0.421 115 F N 4.380 124.345 119.950 0.025 0.000 2.577 115 F HA 0.982 5.509 4.527 0.000 0.000 0.318 115 F C -0.567 175.090 175.800 -0.239 0.000 1.065 115 F CA -0.789 57.179 58.000 -0.053 0.000 0.929 115 F CB 1.485 40.533 39.000 0.079 0.000 1.237 115 F HN 0.416 nan 8.300 nan 0.000 0.468 116 A N 1.680 124.409 122.820 -0.152 0.000 2.354 116 A HA 1.027 5.347 4.320 0.000 0.000 0.321 116 A C -0.922 176.640 177.584 -0.038 0.000 1.125 116 A CA -0.261 51.497 52.037 -0.465 0.000 0.799 116 A CB 1.162 19.563 19.000 -0.999 0.000 1.293 116 A HN 1.981 nan 8.150 nan 0.000 0.452 117 A N -0.224 122.547 122.820 -0.081 0.000 2.564 117 A HA 0.789 5.109 4.320 0.000 0.000 0.291 117 A C -0.040 177.483 177.584 -0.101 0.000 1.102 117 A CA 0.121 52.125 52.037 -0.055 0.000 0.660 117 A CB 0.150 19.160 19.000 0.017 0.000 1.283 117 A HN 1.966 nan 8.150 nan 0.000 0.430 118 T N -1.941 112.521 114.554 -0.152 0.000 2.816 118 T HA 0.385 4.735 4.350 0.000 0.000 0.282 118 T C 0.927 175.562 174.700 -0.109 0.000 0.993 118 T CA 0.481 62.512 62.100 -0.114 0.000 0.994 118 T CB 1.039 69.843 68.868 -0.107 0.000 1.025 118 T HN 0.801 nan 8.240 nan 0.000 0.529 119 E N 0.410 120.593 120.200 -0.029 0.000 2.284 119 E HA -0.233 4.117 4.350 0.000 0.000 0.200 119 E C 1.023 177.736 176.600 0.189 0.000 1.008 119 E CA 1.155 57.605 56.400 0.084 0.000 0.829 119 E CB -0.091 29.709 29.700 0.166 0.000 0.744 119 E HN 0.567 nan 8.360 nan 0.000 0.491 120 N N -1.060 117.637 118.700 -0.006 0.000 2.205 120 N HA 0.066 4.806 4.740 0.000 0.000 0.201 120 N C 0.643 175.888 175.510 -0.442 0.000 1.128 120 N CA 0.787 53.814 53.050 -0.040 0.000 0.867 120 N CB 1.505 39.980 38.487 -0.021 0.000 0.996 120 N HN 0.267 nan 8.380 nan 0.000 0.503 121 G N 1.160 109.357 108.800 -1.005 0.000 2.131 121 G HA2 -0.185 3.775 3.960 0.000 0.000 0.223 121 G HA3 -0.185 3.775 3.960 0.000 0.000 0.223 121 G C -0.525 174.003 174.900 -0.621 0.000 0.990 121 G CA -0.212 43.995 45.100 -1.488 0.000 0.671 121 G HN 0.246 nan 8.290 nan 0.000 0.521 122 D N 0.072 120.239 120.400 -0.389 0.000 2.332 122 D HA 0.427 5.067 4.640 0.000 0.000 0.252 122 D C 0.974 177.154 176.300 -0.200 0.000 1.050 122 D CA -0.113 53.740 54.000 -0.245 0.000 0.970 122 D CB 0.320 41.020 40.800 -0.166 0.000 1.141 122 D HN 0.342 nan 8.370 nan 0.000 0.485 123 N N -0.158 118.445 118.700 -0.161 0.000 2.758 123 N HA -0.177 4.563 4.740 0.000 0.000 0.248 123 N C -0.480 174.953 175.510 -0.129 0.000 1.076 123 N CA -0.227 52.748 53.050 -0.126 0.000 0.696 123 N CB -1.223 37.205 38.487 -0.099 0.000 0.979 123 N HN 0.333 nan 8.380 nan 0.000 0.550 124 L N 1.552 122.669 121.223 -0.176 0.000 2.654 124 L HA -0.053 4.288 4.340 0.000 0.000 0.271 124 L C 0.994 177.803 176.870 -0.101 0.000 1.169 124 L CA 0.788 55.524 54.840 -0.173 0.000 0.947 124 L CB -0.053 41.764 42.059 -0.403 0.000 1.232 124 L HN 0.269 nan 8.230 nan 0.000 0.486 125 Q N 1.618 121.403 119.800 -0.025 0.000 2.375 125 Q HA 0.462 4.803 4.340 0.000 0.000 0.271 125 Q C -1.541 174.483 176.000 0.040 0.000 1.074 125 Q CA -1.104 54.691 55.803 -0.012 0.000 0.808 125 Q CB 2.442 31.161 28.738 -0.032 0.000 1.327 125 Q HN 0.341 nan 8.270 nan 0.000 0.441 126 D N 2.816 123.248 120.400 0.053 0.000 2.316 126 D HA 0.177 4.818 4.640 0.000 0.000 0.245 126 D C 0.660 176.984 176.300 0.041 0.000 1.171 126 D CA -0.334 53.719 54.000 0.087 0.000 0.856 126 D CB 1.009 41.865 40.800 0.093 0.000 1.090 126 D HN 0.481 nan 8.370 nan 0.000 0.476 127 I N 1.833 122.393 120.570 -0.017 0.000 2.585 127 I HA 0.094 4.264 4.170 0.000 0.000 0.254 127 I C 0.800 176.915 176.117 -0.005 0.000 1.129 127 I CA 0.825 62.081 61.300 -0.072 0.000 1.455 127 I CB -0.183 37.675 38.000 -0.236 0.000 1.111 127 I HN 0.347 nan 8.210 nan 0.000 0.433 128 I N 1.138 121.693 120.570 -0.025 0.000 2.531 128 I HA 0.158 4.328 4.170 0.000 0.000 0.283 128 I C -0.117 176.004 176.117 0.006 0.000 1.083 128 I CA -0.470 60.807 61.300 -0.037 0.000 1.071 128 I CB 1.930 39.811 38.000 -0.198 0.000 1.210 128 I HN 0.022 nan 8.210 nan 0.000 0.450 129 E N 4.078 124.311 120.200 0.055 0.000 2.436 129 E HA -0.071 4.279 4.350 0.000 0.000 0.262 129 E C 0.032 176.683 176.600 0.085 0.000 1.063 129 E CA 0.057 56.508 56.400 0.085 0.000 0.944 129 E CB 1.102 30.844 29.700 0.069 0.000 0.950 129 E HN 0.591 nan 8.360 nan 0.000 0.444 130 D N 2.547 123.031 120.400 0.140 0.000 2.154 130 D HA -0.140 4.500 4.640 0.000 0.000 0.211 130 D C 1.630 177.980 176.300 0.084 0.000 0.977 130 D CA 0.649 54.738 54.000 0.148 0.000 0.869 130 D CB -0.394 40.593 40.800 0.311 0.000 1.022 130 D HN 0.228 nan 8.370 nan 0.000 0.461 131 L N 1.498 122.763 121.223 0.070 0.000 1.989 131 L HA -0.121 4.219 4.340 0.000 0.000 0.211 131 L C 2.746 179.628 176.870 0.019 0.000 1.071 131 L CA 2.171 57.035 54.840 0.039 0.000 0.749 131 L CB -1.499 40.577 42.059 0.030 0.000 0.890 131 L HN 0.305 nan 8.230 nan 0.000 0.431 132 S N -1.843 113.869 115.700 0.019 0.000 2.440 132 S HA -0.095 4.375 4.470 0.000 0.000 0.238 132 S C 1.028 175.615 174.600 -0.022 0.000 1.010 132 S CA 0.837 59.039 58.200 0.003 0.000 0.972 132 S CB -1.316 61.892 63.200 0.013 0.000 0.774 132 S HN 0.585 nan 8.310 nan 0.000 0.501 133 T N -2.052 112.489 114.554 -0.021 0.000 2.824 133 T HA 0.796 5.146 4.350 0.000 0.000 0.280 133 T C 0.955 175.569 174.700 -0.143 0.000 0.995 133 T CA -0.407 61.637 62.100 -0.093 0.000 1.009 133 T CB 1.698 70.559 68.868 -0.011 0.000 0.955 133 T HN 0.199 nan 8.240 nan 0.000 0.452 134 A N 2.189 124.829 122.820 -0.299 0.000 2.178 134 A HA 0.136 4.457 4.320 0.000 0.000 0.218 134 A C 0.473 177.942 177.584 -0.191 0.000 1.157 134 A CA 0.398 52.280 52.037 -0.257 0.000 0.689 134 A CB -1.096 17.720 19.000 -0.306 0.000 0.787 134 A HN 0.879 nan 8.150 nan 0.000 0.465 135 Y N -1.988 118.290 120.300 -0.036 0.000 2.379 135 Y HA 0.296 4.846 4.550 0.000 0.000 0.337 135 Y C 0.492 176.386 175.900 -0.009 0.000 1.238 135 Y CA -0.585 57.504 58.100 -0.018 0.000 1.405 135 Y CB 0.465 38.881 38.460 -0.074 0.000 1.310 135 Y HN 0.053 nan 8.280 nan 0.000 0.569 136 C N 4.566 124.016 119.300 0.251 0.000 2.801 136 C HA 0.406 4.866 4.460 0.000 0.000 0.296 136 C C -0.184 174.921 174.990 0.192 0.000 1.054 136 C CA -1.144 57.987 59.018 0.188 0.000 1.442 136 C CB -1.349 26.568 27.740 0.296 0.000 1.860 136 C HN 0.613 nan 8.230 nan 0.000 0.459 137 I N 2.351 122.923 120.570 0.003 0.000 2.379 137 I HA 0.121 4.291 4.170 0.000 0.000 0.290 137 I C 0.984 177.093 176.117 -0.013 0.000 1.063 137 I CA 0.523 61.821 61.300 -0.003 0.000 1.351 137 I CB 0.906 38.727 38.000 -0.297 0.000 1.410 137 I HN 0.603 nan 8.210 nan 0.000 0.505 138 D N 3.531 123.977 120.400 0.077 0.000 2.324 138 D HA 0.006 4.646 4.640 0.000 0.000 0.212 138 D C 0.293 176.599 176.300 0.010 0.000 0.984 138 D CA 0.728 54.703 54.000 -0.041 0.000 0.885 138 D CB 0.661 41.407 40.800 -0.091 0.000 0.996 138 D HN 0.559 nan 8.370 nan 0.000 0.505 142 F N 5.089 125.102 119.950 0.106 0.000 2.399 142 F HA 0.547 5.074 4.527 0.000 0.000 0.342 142 F C 0.776 176.551 175.800 -0.041 0.000 1.106 142 F CA 0.053 58.007 58.000 -0.075 0.000 1.196 142 F CB 0.954 39.697 39.000 -0.427 0.000 1.163 142 F HN 0.795 nan 8.300 nan 0.000 0.547 143 D N -0.587 119.912 120.400 0.164 0.000 2.432 143 D HA 0.181 4.821 4.640 0.000 0.000 0.258 143 D C 0.958 177.215 176.300 -0.071 0.000 1.146 143 D CA -0.409 53.683 54.000 0.154 0.000 1.015 143 D CB 0.380 41.332 40.800 0.253 0.000 1.107 143 D HN 0.366 nan 8.370 nan 0.000 0.529 144 S N -0.781 114.966 115.700 0.079 0.000 2.469 144 S HA -0.168 4.302 4.470 0.000 0.000 0.238 144 S C 1.149 175.821 174.600 0.119 0.000 0.998 144 S CA 0.580 58.869 58.200 0.148 0.000 0.957 144 S CB -0.500 62.808 63.200 0.180 0.000 0.764 144 S HN 0.508 nan 8.310 nan 0.000 0.514 145 K N 0.541 120.953 120.400 0.021 0.000 2.404 145 K HA 0.304 4.624 4.320 0.000 0.000 0.194 145 K C 1.366 177.955 176.600 -0.018 0.000 1.023 145 K CA 0.384 56.700 56.287 0.048 0.000 1.094 145 K CB 0.021 32.560 32.500 0.065 0.000 0.841 145 K HN 0.531 nan 8.250 nan 0.000 0.523 146 G N 0.902 109.490 108.800 -0.353 0.000 2.213 146 G HA2 -0.230 3.731 3.960 0.000 0.000 0.236 146 G HA3 -0.230 3.731 3.960 0.000 0.000 0.236 146 G C 0.458 175.359 174.900 0.002 0.000 0.991 146 G CA -0.240 44.621 45.100 -0.399 0.000 0.629 146 G HN 0.494 nan 8.290 nan 0.000 0.517 147 G N -0.145 108.683 108.800 0.047 0.000 2.580 147 G HA2 0.818 4.778 3.960 0.000 0.000 0.278 147 G HA3 0.818 4.778 3.960 0.000 0.000 0.278 147 G C -0.293 174.713 174.900 0.178 0.000 1.212 147 G CA -0.088 45.039 45.100 0.045 0.000 0.939 147 G HN 1.466 nan 8.290 nan 0.000 0.513 148 F N -2.660 117.121 119.950 -0.282 0.000 2.668 148 F HA 0.666 5.194 4.527 0.000 0.000 0.309 148 F C -2.015 173.642 175.800 -0.239 0.000 1.117 148 F CA -2.113 55.766 58.000 -0.202 0.000 0.951 148 F CB 1.179 39.906 39.000 -0.456 0.000 1.323 148 F HN 0.401 nan 8.300 nan 0.000 0.451 149 Y N 2.391 122.841 120.300 0.250 0.000 2.360 149 Y HA 0.674 5.225 4.550 0.000 0.000 0.337 149 Y C -0.402 175.656 175.900 0.264 0.000 1.039 149 Y CA -1.242 56.959 58.100 0.168 0.000 1.109 149 Y CB 1.662 40.200 38.460 0.130 0.000 1.201 149 Y HN 0.682 nan 8.280 nan 0.000 0.458 150 F N -0.931 119.167 119.950 0.248 0.000 2.603 150 F HA 0.861 5.388 4.527 0.000 0.000 0.317 150 F C -0.601 175.296 175.800 0.162 0.000 1.066 150 F CA -1.257 56.850 58.000 0.179 0.000 0.941 150 F CB 1.393 40.475 39.000 0.137 0.000 1.291 150 F HN 0.386 nan 8.300 nan 0.000 0.472 151 T N -0.603 114.167 114.554 0.360 0.000 2.795 151 T HA 0.324 4.674 4.350 0.000 0.000 0.282 151 T C -1.072 173.875 174.700 0.411 0.000 0.980 151 T CA -0.612 61.646 62.100 0.263 0.000 1.012 151 T CB 1.286 70.288 68.868 0.224 0.000 0.936 151 T HN 0.689 nan 8.240 nan 0.000 0.457 152 D N 2.070 122.690 120.400 0.367 0.000 2.411 152 D HA 0.185 4.825 4.640 0.000 0.000 0.225 152 D C -0.983 175.523 176.300 0.343 0.000 1.156 152 D CA -1.027 53.232 54.000 0.431 0.000 0.874 152 D CB 0.019 41.133 40.800 0.524 0.000 1.034 152 D HN 0.529 nan 8.370 nan 0.000 0.502 153 F N 4.836 124.894 119.950 0.179 0.000 2.661 153 F HA 0.285 4.813 4.527 0.000 0.000 0.356 153 F C 0.031 175.905 175.800 0.123 0.000 1.244 153 F CA -0.159 57.915 58.000 0.124 0.000 1.290 153 F CB -0.304 38.763 39.000 0.112 0.000 1.677 153 F HN 0.173 nan 8.300 nan 0.000 0.649 154 R N 1.565 122.086 120.500 0.036 0.000 2.771 154 R HA 0.745 5.085 4.340 0.000 0.000 0.274 154 R C 0.147 176.403 176.300 -0.073 0.000 0.987 154 R CA -0.527 55.587 56.100 0.024 0.000 0.908 154 R CB 1.816 32.178 30.300 0.103 0.000 1.213 154 R HN 0.592 nan 8.270 nan 0.000 0.468 155 G N 0.510 109.273 108.800 -0.061 0.000 2.545 155 G HA2 -0.181 3.780 3.960 0.000 0.000 0.216 155 G HA3 -0.181 3.780 3.960 0.000 0.000 0.216 155 G C -1.483 173.374 174.900 -0.072 0.000 1.314 155 G CA 0.035 45.040 45.100 -0.159 0.000 0.906 155 G HN 0.817 nan 8.290 nan 0.000 0.563 156 Y N -3.773 116.497 120.300 -0.051 0.000 2.871 156 Y HA 0.652 5.203 4.550 0.000 0.000 0.331 156 Y C 1.662 177.549 175.900 -0.022 0.000 1.378 156 Y CA 0.536 58.607 58.100 -0.049 0.000 1.079 156 Y CB 0.014 38.458 38.460 -0.026 0.000 1.441 156 Y HN 1.816 nan 8.280 nan 0.000 0.446 157 S N 0.324 116.214 115.700 0.315 0.000 2.412 157 S HA -0.337 4.133 4.470 0.000 0.000 0.246 157 S C 1.421 176.104 174.600 0.138 0.000 1.073 157 S CA 2.918 61.236 58.200 0.198 0.000 1.186 157 S CB -1.859 61.454 63.200 0.189 0.000 1.084 157 S HN 1.386 nan 8.310 nan 0.000 0.434 158 T N -1.617 113.058 114.554 0.201 0.000 3.163 158 T HA 0.292 4.642 4.350 0.000 0.000 0.252 158 T C 0.271 174.926 174.700 -0.075 0.000 1.056 158 T CA -0.131 62.020 62.100 0.084 0.000 0.947 158 T CB -0.831 68.121 68.868 0.141 0.000 1.016 158 T HN 0.618 nan 8.240 nan 0.000 0.554 159 N N 2.154 120.655 118.700 -0.333 0.000 2.841 159 N HA 0.232 4.973 4.740 0.000 0.000 0.257 159 N C -2.894 172.411 175.510 -0.342 0.000 1.396 159 N CA -1.794 50.960 53.050 -0.494 0.000 0.823 159 N CB 1.483 39.275 38.487 -1.158 0.000 1.162 159 N HN 0.089 nan 8.380 nan 0.000 0.503 160 P HA 0.070 nan 4.420 nan 0.000 0.241 160 P C 0.611 177.863 177.300 -0.081 0.000 1.760 160 P CA -0.063 62.975 63.100 -0.104 0.000 1.081 160 P CB 0.095 31.762 31.700 -0.055 0.000 1.975 161 L N 0.218 121.386 121.223 -0.092 0.000 2.418 161 L HA 0.129 4.469 4.340 0.000 0.000 0.218 161 L C 1.707 178.595 176.870 0.031 0.000 1.125 161 L CA 0.290 55.111 54.840 -0.033 0.000 0.835 161 L CB -0.435 41.600 42.059 -0.040 0.000 0.953 161 L HN 0.256 nan 8.230 nan 0.000 0.454 162 G N -0.523 108.284 108.800 0.012 0.000 2.621 162 G HA2 0.513 4.473 3.960 0.000 0.000 0.271 162 G HA3 0.513 4.473 3.960 0.000 0.000 0.271 162 G C -0.133 174.805 174.900 0.063 0.000 1.236 162 G CA 0.428 45.568 45.100 0.067 0.000 0.958 162 G HN 0.271 nan 8.290 nan 0.000 0.512 163 G N -2.770 106.084 108.800 0.090 0.000 2.320 163 G HA2 0.501 4.461 3.960 0.000 0.000 0.296 163 G HA3 0.501 4.461 3.960 0.000 0.000 0.296 163 G C -1.973 172.858 174.900 -0.115 0.000 1.306 163 G CA -0.253 44.806 45.100 -0.070 0.000 0.836 163 G HN 1.078 nan 8.290 nan 0.000 0.517 164 V N 0.331 120.010 119.914 -0.391 0.000 2.604 164 V HA 0.735 4.855 4.120 0.000 0.000 0.305 164 V C -1.231 174.449 176.094 -0.690 0.000 1.043 164 V CA -0.634 61.451 62.300 -0.358 0.000 0.888 164 V CB 1.309 33.006 31.823 -0.210 0.000 0.995 164 V HN 0.654 nan 8.190 nan 0.000 0.429 165 Y N 2.783 122.727 120.300 -0.594 0.000 2.536 165 Y HA 0.624 5.174 4.550 0.000 0.000 0.347 165 Y C -0.764 174.871 175.900 -0.442 0.000 1.000 165 Y CA -1.044 56.706 58.100 -0.583 0.000 1.051 165 Y CB 1.888 39.789 38.460 -0.932 0.000 1.259 165 Y HN 0.623 nan 8.280 nan 0.000 0.468 166 Y N 1.345 121.489 120.300 -0.260 0.000 2.364 166 Y HA 0.712 5.263 4.550 0.000 0.000 0.340 166 Y C -1.360 174.323 175.900 -0.361 0.000 0.975 166 Y CA -1.339 56.499 58.100 -0.436 0.000 1.089 166 Y CB 1.175 39.333 38.460 -0.503 0.000 1.192 166 Y HN 0.384 nan 8.280 nan 0.000 0.454 167 V N 6.371 125.499 119.914 -1.311 0.000 2.398 167 V HA 0.325 4.445 4.120 0.000 0.000 0.286 167 V C -0.124 175.257 176.094 -1.187 0.000 1.026 167 V CA -0.807 60.858 62.300 -1.059 0.000 0.868 167 V CB 1.240 32.301 31.823 -1.271 0.000 0.982 167 V HN 0.933 nan 8.190 nan 0.000 0.443 168 S N 6.543 121.886 115.700 -0.594 0.000 2.576 168 S HA 0.159 4.629 4.470 0.000 0.000 0.272 168 S C -1.182 173.313 174.600 -0.175 0.000 1.352 168 S CA -0.612 57.401 58.200 -0.311 0.000 1.021 168 S CB 0.461 63.608 63.200 -0.089 0.000 0.887 168 S HN 0.657 nan 8.310 nan 0.000 0.542 169 P HA -0.147 nan 4.420 nan 0.000 0.220 169 P C 0.447 177.460 177.300 -0.477 0.000 1.144 169 P CA 1.586 64.604 63.100 -0.137 0.000 0.800 169 P CB -0.340 31.330 31.700 -0.050 0.000 0.772 170 D N -2.230 117.964 120.400 -0.344 0.000 2.339 170 D HA -0.075 4.566 4.640 0.000 0.000 0.217 170 D C 0.232 176.361 176.300 -0.284 0.000 1.050 170 D CA -0.451 53.315 54.000 -0.390 0.000 0.856 170 D CB -0.927 39.786 40.800 -0.144 0.000 0.922 170 D HN 0.000 nan 8.370 nan 0.000 0.518 171 F N -0.196 119.796 119.950 0.069 0.000 3.057 171 F HA -0.250 4.278 4.527 0.000 0.000 0.287 171 F C 1.197 177.018 175.800 0.036 0.000 0.834 171 F CA -0.031 58.012 58.000 0.072 0.000 1.147 171 F CB -1.950 37.170 39.000 0.200 0.000 1.245 171 F HN 0.176 nan 8.300 nan 0.000 0.509 172 R N -0.971 119.608 120.500 0.131 0.000 2.225 172 R HA 0.236 4.577 4.340 0.000 0.000 0.194 172 R C 0.579 176.917 176.300 0.062 0.000 0.957 172 R CA 0.836 56.989 56.100 0.089 0.000 1.042 172 R CB 0.202 30.532 30.300 0.051 0.000 1.004 172 R HN 0.245 nan 8.270 nan 0.000 0.509 173 T N 1.388 115.961 114.554 0.032 0.000 2.807 173 T HA 0.464 4.814 4.350 0.000 0.000 0.279 173 T C -0.595 174.100 174.700 -0.008 0.000 0.993 173 T CA -0.407 61.707 62.100 0.023 0.000 0.970 173 T CB 2.819 71.700 68.868 0.022 0.000 0.950 173 T HN -0.271 nan 8.240 nan 0.000 0.441 174 V N 3.773 123.714 119.914 0.045 0.000 2.407 174 V HA 0.649 4.769 4.120 0.000 0.000 0.291 174 V C 0.259 176.433 176.094 0.134 0.000 1.018 174 V CA -0.803 61.538 62.300 0.069 0.000 0.842 174 V CB 1.499 33.411 31.823 0.149 0.000 0.996 174 V HN 1.079 nan 8.190 nan 0.000 0.426 175 T N 3.889 118.520 114.554 0.129 0.000 2.824 175 T HA 0.629 4.979 4.350 0.000 0.000 0.282 175 T C -2.871 171.906 174.700 0.128 0.000 0.993 175 T CA -2.377 59.807 62.100 0.140 0.000 0.967 175 T CB 2.440 71.366 68.868 0.097 0.000 0.960 175 T HN 0.433 nan 8.240 nan 0.000 0.441 176 P HA 0.213 nan 4.420 nan 0.000 0.271 176 P C 0.336 177.512 177.300 -0.208 0.000 1.216 176 P CA -0.529 62.442 63.100 -0.215 0.000 0.771 176 P CB 0.873 32.472 31.700 -0.168 0.000 0.864 177 I N 2.749 123.136 120.570 -0.305 0.000 2.685 177 I HA 0.269 4.439 4.170 0.000 0.000 0.251 177 I C 1.345 177.337 176.117 -0.209 0.000 1.102 177 I CA 0.588 61.781 61.300 -0.178 0.000 1.442 177 I CB -0.171 37.774 38.000 -0.091 0.000 1.194 177 I HN 0.346 nan 8.210 nan 0.000 0.448 178 I N 0.275 120.670 120.570 -0.292 0.000 2.680 178 I HA 0.248 4.418 4.170 0.000 0.000 0.291 178 I C -1.192 174.751 176.117 -0.291 0.000 1.244 178 I CA -0.353 60.800 61.300 -0.245 0.000 1.042 178 I CB 2.147 40.016 38.000 -0.219 0.000 1.277 178 I HN 0.106 nan 8.210 nan 0.000 0.423 179 Q N 3.864 123.540 119.800 -0.206 0.000 2.962 179 Q HA 0.515 4.855 4.340 0.000 0.000 0.282 179 Q C -0.433 175.503 176.000 -0.106 0.000 1.058 179 Q CA -0.977 54.731 55.803 -0.158 0.000 0.854 179 Q CB 1.261 29.936 28.738 -0.106 0.000 1.441 179 Q HN 0.695 nan 8.270 nan 0.000 0.497 180 N N -0.105 118.557 118.700 -0.064 0.000 2.780 180 N HA -0.151 4.590 4.740 0.000 0.000 0.247 180 N C -1.806 173.670 175.510 -0.056 0.000 1.076 180 N CA 0.426 53.447 53.050 -0.047 0.000 0.688 180 N CB -0.953 37.514 38.487 -0.033 0.000 0.957 180 N HN 0.386 nan 8.380 nan 0.000 0.551 181 I N 0.019 120.546 120.570 -0.073 0.000 2.436 181 I HA 0.201 4.371 4.170 0.000 0.000 0.289 181 I C 0.142 176.227 176.117 -0.053 0.000 1.010 181 I CA -0.757 60.495 61.300 -0.080 0.000 1.098 181 I CB 1.755 39.651 38.000 -0.173 0.000 1.266 181 I HN 0.013 nan 8.210 nan 0.000 0.434 182 S N 5.338 121.022 115.700 -0.027 0.000 3.455 182 S HA 0.174 4.644 4.470 0.000 0.000 0.288 182 S C -0.126 174.421 174.600 -0.089 0.000 1.231 182 S CA -0.316 57.855 58.200 -0.050 0.000 1.031 182 S CB -0.527 62.670 63.200 -0.004 0.000 1.570 182 S HN 0.505 nan 8.310 nan 0.000 0.519 183 V N 0.343 120.171 119.914 -0.143 0.000 4.700 183 V HA -0.203 3.917 4.120 0.000 0.000 0.388 183 V C 0.606 176.606 176.094 -0.157 0.000 0.654 183 V CA 0.171 62.300 62.300 -0.284 0.000 1.587 183 V CB -2.477 29.038 31.823 -0.514 0.000 1.932 183 V HN 0.892 nan 8.190 nan 0.000 0.480 184 A N 3.286 126.088 122.820 -0.031 0.000 2.450 184 A HA 0.662 4.982 4.320 0.000 0.000 0.255 184 A C 0.844 178.542 177.584 0.190 0.000 1.096 184 A CA 0.860 52.929 52.037 0.053 0.000 0.778 184 A CB 0.670 19.704 19.000 0.057 0.000 1.031 184 A HN 0.872 nan 8.150 nan 0.000 0.494 185 N N 1.785 120.596 118.700 0.185 0.000 3.261 185 N HA 0.166 4.906 4.740 0.000 0.000 0.217 185 N C 0.867 176.472 175.510 0.159 0.000 1.152 185 N CA 0.860 54.072 53.050 0.270 0.000 1.153 185 N CB -0.045 38.580 38.487 0.230 0.000 1.474 185 N HN 0.725 nan 8.380 nan 0.000 0.577 186 G N 1.061 109.920 108.800 0.099 0.000 2.539 186 G HA2 0.535 4.495 3.960 0.000 0.000 0.258 186 G HA3 0.535 4.495 3.960 0.000 0.000 0.258 186 G C -0.656 174.305 174.900 0.103 0.000 1.202 186 G CA -0.201 44.941 45.100 0.069 0.000 0.851 186 G HN 0.433 nan 8.290 nan 0.000 0.556 187 I N -0.239 120.398 120.570 0.112 0.000 2.842 187 I HA 0.663 4.833 4.170 0.000 0.000 0.297 187 I C -0.897 175.313 176.117 0.155 0.000 1.380 187 I CA -0.729 60.650 61.300 0.132 0.000 1.018 187 I CB 2.090 40.164 38.000 0.124 0.000 1.311 187 I HN 0.907 nan 8.210 nan 0.000 0.439 188 A N 6.528 129.456 122.820 0.180 0.000 2.605 188 A HA 0.708 5.028 4.320 0.000 0.000 0.294 188 A C -2.282 175.424 177.584 0.204 0.000 1.062 188 A CA -0.506 51.658 52.037 0.211 0.000 0.682 188 A CB 1.512 20.650 19.000 0.231 0.000 1.278 188 A HN 0.626 nan 8.150 nan 0.000 0.410 189 L N 1.781 123.104 121.223 0.166 0.000 2.325 189 L HA 0.562 4.902 4.340 0.000 0.000 0.278 189 L C 1.031 177.975 176.870 0.123 0.000 1.023 189 L CA -0.665 54.225 54.840 0.084 0.000 0.811 189 L CB 2.175 44.274 42.059 0.067 0.000 1.249 189 L HN 0.994 nan 8.230 nan 0.000 0.431 190 S N -0.764 114.989 115.700 0.088 0.000 2.608 190 S HA 0.036 4.506 4.470 0.000 0.000 0.261 190 S C 1.300 175.872 174.600 -0.047 0.000 1.314 190 S CA -0.045 58.206 58.200 0.085 0.000 0.992 190 S CB 1.058 64.306 63.200 0.079 0.000 0.935 190 S HN 0.819 nan 8.310 nan 0.000 0.564 191 T N -1.301 113.176 114.554 -0.127 0.000 2.759 191 T HA -0.209 4.141 4.350 0.000 0.000 0.269 191 T C 1.035 175.740 174.700 0.009 0.000 1.042 191 T CA 1.559 63.553 62.100 -0.178 0.000 1.140 191 T CB -0.989 67.816 68.868 -0.105 0.000 0.864 191 T HN 0.829 nan 8.240 nan 0.000 0.455 192 D N 1.372 121.780 120.400 0.013 0.000 2.340 192 D HA 0.008 4.648 4.640 0.000 0.000 0.220 192 D C 0.621 176.935 176.300 0.023 0.000 1.039 192 D CA 0.113 54.130 54.000 0.029 0.000 0.866 192 D CB -0.771 40.038 40.800 0.014 0.000 0.913 192 D HN 0.693 nan 8.370 nan 0.000 0.523 193 E N -0.594 119.617 120.200 0.017 0.000 2.883 193 E HA -0.282 4.068 4.350 0.000 0.000 0.271 193 E C 0.495 177.066 176.600 -0.048 0.000 1.049 193 E CA 0.748 57.151 56.400 0.006 0.000 0.817 193 E CB -1.454 28.283 29.700 0.061 0.000 1.407 193 E HN 0.468 nan 8.360 nan 0.000 0.434 194 K N 0.078 120.437 120.400 -0.069 0.000 2.353 194 K HA 0.188 4.508 4.320 0.000 0.000 0.195 194 K C 0.190 176.689 176.600 -0.169 0.000 1.031 194 K CA 0.304 56.529 56.287 -0.102 0.000 1.079 194 K CB 1.210 33.663 32.500 -0.078 0.000 0.857 194 K HN -0.093 nan 8.250 nan 0.000 0.535 195 V N 1.978 121.771 119.914 -0.202 0.000 2.588 195 V HA 0.307 4.427 4.120 0.000 0.000 0.304 195 V C -1.280 174.568 176.094 -0.410 0.000 1.042 195 V CA -1.035 61.056 62.300 -0.348 0.000 0.877 195 V CB 1.946 33.523 31.823 -0.410 0.000 0.996 195 V HN 0.001 nan 8.190 nan 0.000 0.425 196 L N 4.917 125.844 121.223 -0.492 0.000 2.313 196 L HA 0.681 5.021 4.340 0.000 0.000 0.283 196 L C -1.313 175.309 176.870 -0.413 0.000 1.013 196 L CA -0.133 54.458 54.840 -0.415 0.000 0.816 196 L CB 1.367 43.158 42.059 -0.446 0.000 1.236 196 L HN 0.646 nan 8.230 nan 0.000 0.419 197 W N 5.004 126.245 121.300 -0.099 0.000 2.469 197 W HA 0.732 5.392 4.660 0.000 0.000 0.320 197 W C -0.803 175.699 176.519 -0.029 0.000 1.086 197 W CA -0.641 56.672 57.345 -0.054 0.000 1.211 197 W CB 1.744 31.183 29.460 -0.036 0.000 1.298 197 W HN 0.223 nan 8.180 nan 0.000 0.525 198 V N 2.292 122.350 119.914 0.241 0.000 2.733 198 V HA 0.499 4.619 4.120 0.000 0.000 0.306 198 V C -0.137 176.095 176.094 0.231 0.000 1.084 198 V CA -1.097 61.300 62.300 0.163 0.000 0.905 198 V CB 1.869 33.711 31.823 0.030 0.000 1.010 198 V HN 0.542 nan 8.190 nan 0.000 0.424 199 T N 0.256 114.916 114.554 0.175 0.000 2.829 199 T HA 0.644 4.994 4.350 0.000 0.000 0.282 199 T C -0.499 174.289 174.700 0.148 0.000 0.990 199 T CA -0.612 61.591 62.100 0.172 0.000 1.028 199 T CB 1.936 70.832 68.868 0.046 0.000 0.951 199 T HN 0.773 nan 8.240 nan 0.000 0.460 200 E N 2.340 122.651 120.200 0.185 0.000 2.101 200 E HA 0.267 4.617 4.350 0.000 0.000 0.260 200 E C 0.537 177.173 176.600 0.060 0.000 0.897 200 E CA -0.549 55.929 56.400 0.130 0.000 0.744 200 E CB 0.615 30.458 29.700 0.239 0.000 1.140 200 E HN 0.779 nan 8.360 nan 0.000 0.419 201 T N 1.690 116.244 114.554 0.000 0.000 2.674 201 T HA -0.188 4.162 4.350 0.000 0.000 0.265 201 T C 1.776 176.477 174.700 0.002 0.000 1.039 201 T CA 2.047 64.134 62.100 -0.021 0.000 1.150 201 T CB -0.266 68.580 68.868 -0.037 0.000 0.864 201 T HN 0.651 nan 8.240 nan 0.000 0.427 202 T N -0.404 114.144 114.554 -0.010 0.000 3.160 202 T HA 0.402 4.752 4.350 0.000 0.000 0.257 202 T C 1.481 176.227 174.700 0.077 0.000 1.147 202 T CA 0.615 62.737 62.100 0.037 0.000 1.064 202 T CB -0.148 68.742 68.868 0.037 0.000 0.949 202 T HN 0.327 nan 8.240 nan 0.000 0.526 203 A N 0.891 123.761 122.820 0.083 0.000 2.508 203 A HA 0.409 4.729 4.320 0.000 0.000 0.250 203 A C 0.747 178.416 177.584 0.141 0.000 1.208 203 A CA -0.387 51.716 52.037 0.111 0.000 0.960 203 A CB -0.066 18.998 19.000 0.106 0.000 1.099 203 A HN 0.342 nan 8.150 nan 0.000 0.542 204 N N 0.466 119.252 118.700 0.143 0.000 2.714 204 N HA -0.134 4.606 4.740 0.000 0.000 0.253 204 N C -0.613 175.084 175.510 0.313 0.000 1.024 204 N CA 0.998 54.185 53.050 0.229 0.000 0.726 204 N CB -0.807 37.823 38.487 0.239 0.000 0.908 204 N HN 0.707 nan 8.380 nan 0.000 0.542 205 R N -0.169 120.472 120.500 0.235 0.000 2.795 205 R HA 0.584 4.924 4.340 0.000 0.000 0.275 205 R C -0.529 175.861 176.300 0.150 0.000 0.981 205 R CA -0.983 55.117 56.100 -0.000 0.000 0.917 205 R CB 1.684 31.789 30.300 -0.325 0.000 1.202 205 R HN 0.070 nan 8.270 nan 0.000 0.469 206 L N 2.116 123.287 121.223 -0.086 0.000 2.296 206 L HA 0.386 4.726 4.340 0.000 0.000 0.286 206 L C -0.865 175.880 176.870 -0.208 0.000 1.023 206 L CA -0.206 54.647 54.840 0.022 0.000 0.812 206 L CB 1.055 43.001 42.059 -0.187 0.000 1.223 206 L HN 0.519 nan 8.230 nan 0.000 0.421 207 H N 4.941 124.030 119.070 0.032 0.000 2.457 207 H HA 0.452 5.008 4.556 0.000 0.000 0.335 207 H C -0.755 174.535 175.328 -0.064 0.000 1.115 207 H CA -0.633 55.392 56.048 -0.039 0.000 1.219 207 H CB 1.958 31.690 29.762 -0.051 0.000 1.471 207 H HN 0.500 nan 8.280 nan 0.000 0.491 208 R N 3.738 124.173 120.500 -0.108 0.000 2.451 208 R HA 0.388 4.728 4.340 0.000 0.000 0.307 208 R C -1.183 174.915 176.300 -0.337 0.000 0.965 208 R CA -0.620 55.217 56.100 -0.438 0.000 0.865 208 R CB 0.627 30.603 30.300 -0.540 0.000 1.174 208 R HN 0.550 nan 8.270 nan 0.000 0.455 209 I N 3.690 124.027 120.570 -0.388 0.000 2.382 209 I HA 0.346 4.516 4.170 0.000 0.000 0.285 209 I C 0.085 176.016 176.117 -0.311 0.000 1.007 209 I CA -0.730 60.400 61.300 -0.282 0.000 1.142 209 I CB 1.951 39.811 38.000 -0.234 0.000 1.289 209 I HN 0.592 nan 8.210 nan 0.000 0.453 210 A N 8.154 130.825 122.820 -0.249 0.000 2.354 210 A HA 0.676 4.996 4.320 0.000 0.000 0.281 210 A C -0.350 177.118 177.584 -0.194 0.000 1.174 210 A CA -0.230 51.674 52.037 -0.222 0.000 0.828 210 A CB 0.183 19.071 19.000 -0.186 0.000 1.099 210 A HN 0.709 nan 8.150 nan 0.000 0.516 211 L N 2.333 123.445 121.223 -0.185 0.000 2.334 211 L HA 0.390 4.730 4.340 0.000 0.000 0.275 211 L C 0.533 177.326 176.870 -0.129 0.000 1.036 211 L CA -0.904 53.842 54.840 -0.156 0.000 0.807 211 L CB 1.098 43.063 42.059 -0.157 0.000 1.231 211 L HN 0.649 nan 8.230 nan 0.000 0.438 212 E N 0.874 121.004 120.200 -0.117 0.000 2.397 212 E HA -0.009 4.341 4.350 0.000 0.000 0.254 212 E C 0.152 176.701 176.600 -0.085 0.000 1.231 212 E CA -0.069 56.271 56.400 -0.100 0.000 0.954 212 E CB 0.605 30.249 29.700 -0.094 0.000 1.024 212 E HN 0.533 nan 8.360 nan 0.000 0.481 213 D N 0.444 120.803 120.400 -0.069 0.000 2.221 213 D HA -0.175 4.465 4.640 0.000 0.000 0.204 213 D C 1.077 177.341 176.300 -0.059 0.000 0.982 213 D CA 1.314 55.281 54.000 -0.055 0.000 0.857 213 D CB -0.034 40.741 40.800 -0.041 0.000 0.934 213 D HN 0.417 nan 8.370 nan 0.000 0.475 214 D N -0.449 119.909 120.400 -0.070 0.000 2.350 214 D HA -0.018 4.622 4.640 0.000 0.000 0.216 214 D C 1.751 177.971 176.300 -0.133 0.000 0.968 214 D CA 0.968 54.920 54.000 -0.081 0.000 0.894 214 D CB -0.608 40.148 40.800 -0.072 0.000 0.909 214 D HN 0.246 nan 8.370 nan 0.000 0.520 215 G N -0.172 108.550 108.800 -0.131 0.000 2.189 215 G HA2 -0.323 3.638 3.960 0.000 0.000 0.267 215 G HA3 -0.323 3.638 3.960 0.000 0.000 0.267 215 G C 0.953 175.719 174.900 -0.225 0.000 0.975 215 G CA 1.270 46.273 45.100 -0.162 0.000 0.644 215 G HN 1.022 nan 8.290 nan 0.000 0.537 216 V N -4.281 115.515 119.914 -0.197 0.000 3.485 216 V HA 0.479 4.599 4.120 0.000 0.000 0.280 216 V C 0.747 176.780 176.094 -0.101 0.000 1.495 216 V CA 0.968 63.169 62.300 -0.164 0.000 1.018 216 V CB 0.622 32.348 31.823 -0.162 0.000 0.818 216 V HN 0.264 nan 8.190 nan 0.000 0.436 217 T N 3.033 117.527 114.554 -0.100 0.000 2.795 217 T HA 0.665 5.016 4.350 0.000 0.000 0.282 217 T C -0.120 174.516 174.700 -0.107 0.000 0.980 217 T CA -0.047 61.998 62.100 -0.092 0.000 1.012 217 T CB 1.781 70.600 68.868 -0.082 0.000 0.936 217 T HN 0.230 nan 8.240 nan 0.000 0.457 218 I N 3.379 123.883 120.570 -0.110 0.000 2.441 218 I HA 0.133 4.303 4.170 0.000 0.000 0.287 218 I C 1.079 177.108 176.117 -0.147 0.000 1.049 218 I CA -0.591 60.632 61.300 -0.129 0.000 1.381 218 I CB 0.728 38.657 38.000 -0.118 0.000 1.409 218 I HN 0.510 nan 8.210 nan 0.000 0.523 219 Q N 7.284 126.978 119.800 -0.176 0.000 2.479 219 Q HA 0.105 4.445 4.340 0.000 0.000 0.267 219 Q C -2.059 173.753 176.000 -0.313 0.000 1.071 219 Q CA -1.416 54.250 55.803 -0.229 0.000 0.935 219 Q CB -0.036 28.556 28.738 -0.242 0.000 1.295 219 Q HN 0.373 nan 8.270 nan 0.000 0.476 220 P HA -0.139 nan 4.420 nan 0.000 0.261 220 P C -0.473 176.197 177.300 -1.050 0.000 1.183 220 P CA 0.372 63.112 63.100 -0.600 0.000 0.761 220 P CB -0.145 31.175 31.700 -0.634 0.000 0.785 221 F N 0.583 120.508 119.950 -0.042 0.000 3.019 221 F HA -0.199 4.328 4.527 0.000 0.000 0.259 221 F C 0.873 176.641 175.800 -0.054 0.000 0.976 221 F CA 0.525 58.500 58.000 -0.042 0.000 0.876 221 F CB -2.800 36.180 39.000 -0.032 0.000 0.784 221 F HN 0.379 nan 8.300 nan 0.000 0.786 222 G N -0.248 108.486 108.800 -0.109 0.000 2.880 222 G HA2 0.408 4.368 3.960 0.000 0.000 0.209 222 G HA3 0.408 4.368 3.960 0.000 0.000 0.209 222 G C 0.553 175.399 174.900 -0.089 0.000 1.157 222 G CA 0.245 45.274 45.100 -0.119 0.000 0.779 222 G HN 1.056 nan 8.290 nan 0.000 0.539 223 A N 1.171 123.961 122.820 -0.050 0.000 2.260 223 A HA 0.674 4.994 4.320 0.000 0.000 0.312 223 A C 0.427 178.005 177.584 -0.010 0.000 1.321 223 A CA 0.019 52.028 52.037 -0.046 0.000 0.928 223 A CB 0.273 19.253 19.000 -0.034 0.000 1.158 223 A HN 0.389 nan 8.150 nan 0.000 0.542 224 T N -0.805 113.724 114.554 -0.041 0.000 2.858 224 T HA 0.744 5.095 4.350 0.000 0.000 0.285 224 T C -0.438 174.192 174.700 -0.116 0.000 1.052 224 T CA -0.628 61.442 62.100 -0.050 0.000 1.009 224 T CB 1.115 69.955 68.868 -0.046 0.000 1.241 224 T HN 0.359 nan 8.240 nan 0.000 0.542 225 I N 2.455 122.930 120.570 -0.158 0.000 2.595 225 I HA 0.290 4.460 4.170 0.000 0.000 0.275 225 I C -1.504 174.480 176.117 -0.222 0.000 1.092 225 I CA -2.219 58.901 61.300 -0.300 0.000 1.145 225 I CB 2.045 39.788 38.000 -0.429 0.000 1.276 225 I HN 0.602 nan 8.210 nan 0.000 0.497 226 P HA -0.102 nan 4.420 nan 0.000 0.229 226 P C -0.279 176.962 177.300 -0.100 0.000 1.160 226 P CA 1.106 64.126 63.100 -0.134 0.000 0.777 226 P CB 0.447 32.090 31.700 -0.095 0.000 0.814 227 Y N -0.945 119.121 120.300 -0.391 0.000 2.479 227 Y HA 0.429 4.979 4.550 0.000 0.000 0.338 227 Y C -1.342 174.230 175.900 -0.546 0.000 1.055 227 Y CA -1.378 56.472 58.100 -0.417 0.000 1.023 227 Y CB 1.270 39.390 38.460 -0.566 0.000 1.287 227 Y HN -0.309 nan 8.280 nan 0.000 0.447 228 Y N 5.847 125.700 120.300 -0.744 0.000 2.369 228 Y HA 0.419 4.970 4.550 0.000 0.000 0.337 228 Y C -0.479 175.041 175.900 -0.634 0.000 0.961 228 Y CA -0.645 57.162 58.100 -0.488 0.000 1.186 228 Y CB 0.494 38.764 38.460 -0.317 0.000 1.139 228 Y HN 0.465 nan 8.280 nan 0.000 0.494 229 F N 0.848 120.769 119.950 -0.047 0.000 2.408 229 F HA 0.415 4.942 4.527 0.000 0.000 0.303 229 F C 0.980 176.816 175.800 0.060 0.000 1.268 229 F CA 0.134 58.193 58.000 0.099 0.000 1.218 229 F CB 0.633 39.749 39.000 0.193 0.000 1.283 229 F HN 0.241 nan 8.300 nan 0.000 0.545 230 T N -0.725 114.024 114.554 0.325 0.000 2.894 230 T HA 0.593 4.943 4.350 0.000 0.000 0.309 230 T C -0.739 174.068 174.700 0.177 0.000 1.208 230 T CA 0.075 62.288 62.100 0.189 0.000 1.016 230 T CB 1.144 70.083 68.868 0.119 0.000 1.192 230 T HN 1.342 nan 8.240 nan 0.000 0.491 231 G N 2.258 111.141 108.800 0.138 0.000 2.692 231 G HA2 -0.002 3.958 3.960 0.000 0.000 0.686 231 G HA3 -0.002 3.958 3.960 0.000 0.000 0.686 231 G C -0.926 174.061 174.900 0.145 0.000 1.243 231 G CA -0.405 44.773 45.100 0.129 0.000 0.782 231 G HN 1.119 nan 8.290 nan 0.000 0.625 232 H N 1.057 120.154 119.070 0.043 0.000 2.548 232 H HA 0.399 4.955 4.556 0.000 0.000 0.331 232 H C 1.136 176.477 175.328 0.022 0.000 1.093 232 H CA 0.368 56.440 56.048 0.040 0.000 1.367 232 H CB 1.469 31.246 29.762 0.025 0.000 1.455 232 H HN 0.708 nan 8.280 nan 0.000 0.519 233 E N 2.485 122.436 120.200 -0.415 0.000 2.057 233 E HA 0.195 4.545 4.350 0.000 0.000 0.190 233 E C 0.356 176.905 176.600 -0.085 0.000 0.969 233 E CA 0.625 56.735 56.400 -0.485 0.000 0.812 233 E CB 0.459 29.954 29.700 -0.341 0.000 0.777 233 E HN 0.883 nan 8.360 nan 0.000 0.455 234 G N 0.065 108.841 108.800 -0.039 0.000 2.315 234 G HA2 0.100 4.060 3.960 0.000 0.000 0.294 234 G HA3 0.100 4.060 3.960 0.000 0.000 0.294 234 G C -2.976 171.836 174.900 -0.146 0.000 1.300 234 G CA -0.996 44.073 45.100 -0.052 0.000 0.843 234 G HN -0.119 nan 8.290 nan 0.000 0.527 235 P HA 0.189 nan 4.420 nan 0.000 0.269 235 P C -0.748 176.438 177.300 -0.190 0.000 1.209 235 P CA 0.463 63.245 63.100 -0.530 0.000 0.776 235 P CB 2.045 33.101 31.700 -1.073 0.000 0.876 236 D N 0.741 121.071 120.400 -0.117 0.000 2.876 236 D HA 0.159 4.799 4.640 0.000 0.000 0.197 236 D C -0.101 176.163 176.300 -0.059 0.000 1.304 236 D CA -0.306 53.672 54.000 -0.035 0.000 1.152 236 D CB 0.856 41.668 40.800 0.021 0.000 1.169 236 D HN 0.258 nan 8.370 nan 0.000 0.567 237 S N -0.746 114.888 115.700 -0.110 0.000 2.584 237 S HA 0.374 4.844 4.470 0.000 0.000 0.270 237 S C 0.324 174.794 174.600 -0.218 0.000 1.346 237 S CA -0.413 57.639 58.200 -0.246 0.000 1.018 237 S CB 0.458 63.260 63.200 -0.663 0.000 0.899 237 S HN 0.560 nan 8.310 nan 0.000 0.542 238 C N 0.046 119.246 119.300 -0.166 0.000 3.318 238 C HA 0.950 5.410 4.460 0.000 0.000 0.322 238 C C -0.437 174.588 174.990 0.058 0.000 1.398 238 C CA -1.300 57.703 59.018 -0.025 0.000 1.339 238 C CB 0.247 28.009 27.740 0.036 0.000 1.668 238 C HN 1.183 nan 8.230 nan 0.000 0.462 239 C N 1.035 120.430 119.300 0.159 0.000 3.288 239 C HA 0.892 5.352 4.460 0.000 0.000 0.318 239 C C -0.437 174.746 174.990 0.321 0.000 1.356 239 C CA -0.669 58.494 59.018 0.242 0.000 1.359 239 C CB 0.462 28.366 27.740 0.273 0.000 1.688 239 C HN 1.402 nan 8.230 nan 0.000 0.467 240 I N 0.134 120.891 120.570 0.312 0.000 3.205 240 I HA 0.939 5.109 4.170 0.000 0.000 0.310 240 I C -0.642 175.678 176.117 0.339 0.000 1.089 240 I CA -0.364 61.123 61.300 0.311 0.000 1.023 240 I CB 1.655 39.741 38.000 0.144 0.000 1.269 240 I HN 0.888 nan 8.210 nan 0.000 0.512 241 D N 0.015 120.573 120.400 0.265 0.000 2.497 241 D HA 0.257 4.897 4.640 0.000 0.000 0.243 241 D C 0.625 176.930 176.300 0.008 0.000 1.039 241 D CA -0.350 53.634 54.000 -0.028 0.000 1.052 241 D CB 1.301 42.075 40.800 -0.043 0.000 1.344 241 D HN 0.620 nan 8.370 nan 0.000 0.553 242 S N -1.046 114.623 115.700 -0.052 0.000 2.500 242 S HA -0.157 4.313 4.470 0.000 0.000 0.239 242 S C 0.556 175.182 174.600 0.044 0.000 0.989 242 S CA 0.807 59.026 58.200 0.031 0.000 0.951 242 S CB -0.377 62.827 63.200 0.007 0.000 0.759 242 S HN 0.451 nan 8.310 nan 0.000 0.523 243 D N 1.179 121.619 120.400 0.067 0.000 2.340 243 D HA 0.171 4.811 4.640 0.000 0.000 0.217 243 D C -0.058 176.281 176.300 0.065 0.000 1.081 243 D CA 0.110 54.159 54.000 0.082 0.000 0.842 243 D CB -0.137 40.761 40.800 0.163 0.000 0.934 243 D HN 0.225 nan 8.370 nan 0.000 0.511 244 D N 0.402 120.838 120.400 0.060 0.000 3.017 244 D HA -0.150 4.490 4.640 0.000 0.000 0.220 244 D C -0.378 175.951 176.300 0.049 0.000 1.141 244 D CA 0.466 54.505 54.000 0.066 0.000 0.848 244 D CB -1.017 39.833 40.800 0.083 0.000 1.102 244 D HN 0.287 nan 8.370 nan 0.000 0.427 245 N N 0.618 119.350 118.700 0.054 0.000 2.530 245 N HA 0.332 5.072 4.740 0.000 0.000 0.277 245 N C 0.236 175.700 175.510 -0.077 0.000 1.168 245 N CA -0.117 52.894 53.050 -0.066 0.000 0.979 245 N CB 1.263 39.691 38.487 -0.098 0.000 1.141 245 N HN 0.248 nan 8.380 nan 0.000 0.459 246 L N 2.562 123.616 121.223 -0.283 0.000 2.296 246 L HA 0.370 4.710 4.340 0.000 0.000 0.286 246 L C -1.146 175.627 176.870 -0.161 0.000 1.023 246 L CA -0.740 53.949 54.840 -0.252 0.000 0.812 246 L CB 0.530 42.185 42.059 -0.674 0.000 1.223 246 L HN 0.499 nan 8.230 nan 0.000 0.421 247 Y N 3.807 124.138 120.300 0.052 0.000 2.342 247 Y HA 0.407 4.957 4.550 0.000 0.000 0.338 247 Y C -0.007 175.926 175.900 0.056 0.000 0.965 247 Y CA -0.763 57.380 58.100 0.071 0.000 1.159 247 Y CB 1.834 40.325 38.460 0.053 0.000 1.157 247 Y HN 0.166 nan 8.280 nan 0.000 0.486 248 V N 4.040 124.073 119.914 0.198 0.000 2.378 248 V HA 0.656 4.776 4.120 0.000 0.000 0.288 248 V C 0.320 176.463 176.094 0.083 0.000 1.016 248 V CA -0.965 61.422 62.300 0.144 0.000 0.840 248 V CB 0.970 32.945 31.823 0.254 0.000 0.994 248 V HN 0.933 nan 8.190 nan 0.000 0.431 252 G N 3.680 112.075 108.800 -0.675 0.000 2.179 252 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 252 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 252 G C 0.436 175.213 174.900 -0.206 0.000 0.977 252 G CA 0.684 45.491 45.100 -0.487 0.000 0.641 252 G HN 0.623 nan 8.290 nan 0.000 0.533 253 Q N -0.509 119.205 119.800 -0.144 0.000 2.217 253 Q HA 0.421 4.761 4.340 0.000 0.000 0.217 253 Q C 1.553 177.516 176.000 -0.061 0.000 0.844 253 Q CA 0.171 55.935 55.803 -0.064 0.000 0.957 253 Q CB 1.108 29.835 28.738 -0.018 0.000 1.127 253 Q HN 1.455 nan 8.270 nan 0.000 0.503 254 G N 2.899 111.645 108.800 -0.089 0.000 2.366 254 G HA2 -0.316 3.644 3.960 0.000 0.000 0.299 254 G HA3 -0.316 3.644 3.960 0.000 0.000 0.299 254 G C -0.157 174.691 174.900 -0.086 0.000 1.020 254 G CA 0.991 46.035 45.100 -0.094 0.000 1.026 254 G HN 0.408 nan 8.290 nan 0.000 0.512 255 R N -2.860 117.604 120.500 -0.061 0.000 2.741 255 R HA 0.794 5.134 4.340 0.000 0.000 0.274 255 R C -1.325 174.966 176.300 -0.015 0.000 1.029 255 R CA -1.083 54.991 56.100 -0.043 0.000 0.880 255 R CB 1.207 31.496 30.300 -0.018 0.000 1.264 255 R HN 0.454 nan 8.270 nan 0.000 0.465 256 V N 1.447 121.357 119.914 -0.006 0.000 2.638 256 V HA 0.497 4.618 4.120 0.000 0.000 0.306 256 V C -0.803 175.300 176.094 0.014 0.000 1.052 256 V CA -0.731 61.584 62.300 0.025 0.000 0.885 256 V CB 1.894 33.739 31.823 0.038 0.000 0.999 256 V HN 0.523 nan 8.190 nan 0.000 0.424 257 L N 4.434 125.677 121.223 0.034 0.000 2.325 257 L HA 0.747 5.087 4.340 0.000 0.000 0.278 257 L C -0.822 175.907 176.870 -0.236 0.000 1.023 257 L CA -0.824 53.951 54.840 -0.108 0.000 0.811 257 L CB 2.165 44.206 42.059 -0.030 0.000 1.249 257 L HN 0.387 nan 8.230 nan 0.000 0.431 258 V N 2.352 121.973 119.914 -0.488 0.000 2.604 258 V HA 0.511 4.631 4.120 0.000 0.000 0.305 258 V C -0.670 174.953 176.094 -0.785 0.000 1.043 258 V CA -0.596 61.384 62.300 -0.533 0.000 0.888 258 V CB 1.677 33.270 31.823 -0.383 0.000 0.995 258 V HN 0.399 nan 8.190 nan 0.000 0.429 259 F N 2.389 122.093 119.950 -0.410 0.000 2.561 259 F HA 0.587 5.114 4.527 0.000 0.000 0.321 259 F C 0.481 176.064 175.800 -0.363 0.000 1.065 259 F CA -0.883 56.889 58.000 -0.381 0.000 0.934 259 F CB 1.673 40.395 39.000 -0.464 0.000 1.215 259 F HN 0.646 nan 8.300 nan 0.000 0.471 260 N N 0.740 119.405 118.700 -0.059 0.000 2.418 260 N HA 0.160 4.900 4.740 0.000 0.000 0.283 260 N C 0.553 176.081 175.510 0.031 0.000 1.267 260 N CA -0.696 52.315 53.050 -0.066 0.000 0.975 260 N CB 0.249 38.711 38.487 -0.043 0.000 1.167 260 N HN 0.693 nan 8.380 nan 0.000 0.581 261 K N -0.699 119.751 120.400 0.083 0.000 2.281 261 K HA -0.081 4.239 4.320 0.000 0.000 0.203 261 K C 1.007 177.824 176.600 0.362 0.000 1.046 261 K CA 1.084 57.505 56.287 0.224 0.000 0.938 261 K CB -0.116 32.476 32.500 0.153 0.000 0.737 261 K HN 0.405 nan 8.250 nan 0.000 0.458 262 R N 0.099 120.778 120.500 0.299 0.000 2.317 262 R HA 0.067 4.407 4.340 0.000 0.000 0.208 262 R C 0.550 177.095 176.300 0.409 0.000 0.914 262 R CA 0.470 56.783 56.100 0.355 0.000 1.060 262 R CB 0.441 30.956 30.300 0.358 0.000 1.015 262 R HN 0.574 nan 8.270 nan 0.000 0.498 263 G N 0.315 109.348 108.800 0.388 0.000 2.132 263 G HA2 -0.290 3.670 3.960 0.000 0.000 0.234 263 G HA3 -0.290 3.670 3.960 0.000 0.000 0.234 263 G C -0.361 174.575 174.900 0.059 0.000 0.989 263 G CA -0.334 44.881 45.100 0.190 0.000 0.676 263 G HN 0.292 nan 8.290 nan 0.000 0.522 264 Y N 1.251 121.630 120.300 0.132 0.000 2.323 264 Y HA 0.501 5.051 4.550 0.000 0.000 0.331 264 Y C -1.592 174.296 175.900 -0.020 0.000 1.092 264 Y CA -2.200 55.954 58.100 0.091 0.000 1.150 264 Y CB 1.698 40.180 38.460 0.036 0.000 1.200 264 Y HN -0.008 nan 8.280 nan 0.000 0.472 265 P HA 0.072 nan 4.420 nan 0.000 0.271 265 P C 0.136 177.284 177.300 -0.253 0.000 1.220 265 P CA 0.455 63.240 63.100 -0.526 0.000 0.768 265 P CB 0.947 32.316 31.700 -0.551 0.000 0.848 266 I N -0.128 120.259 120.570 -0.304 0.000 4.541 266 I HA 0.528 4.698 4.170 0.000 0.000 0.337 266 I C 0.309 176.445 176.117 0.031 0.000 1.338 266 I CA -0.346 60.869 61.300 -0.141 0.000 1.244 266 I CB 0.945 38.790 38.000 -0.258 0.000 1.417 266 I HN 0.325 nan 8.210 nan 0.000 0.501 267 G N 1.157 109.926 108.800 -0.051 0.000 2.677 267 G HA2 0.574 4.534 3.960 0.000 0.000 0.291 267 G HA3 0.574 4.534 3.960 0.000 0.000 0.291 267 G C -2.216 172.630 174.900 -0.090 0.000 1.435 267 G CA -0.429 44.701 45.100 0.050 0.000 0.826 267 G HN 0.191 nan 8.290 nan 0.000 0.491 268 Q N 0.002 119.764 119.800 -0.063 0.000 2.284 268 Q HA 0.601 4.942 4.340 0.000 0.000 0.269 268 Q C -1.674 174.294 176.000 -0.055 0.000 1.026 268 Q CA -0.687 55.077 55.803 -0.065 0.000 0.831 268 Q CB 2.231 30.940 28.738 -0.049 0.000 1.322 268 Q HN 0.522 nan 8.270 nan 0.000 0.419 269 I N 4.799 125.341 120.570 -0.047 0.000 2.382 269 I HA 0.360 4.530 4.170 0.000 0.000 0.286 269 I C -0.667 175.414 176.117 -0.060 0.000 1.002 269 I CA -0.609 60.658 61.300 -0.055 0.000 1.135 269 I CB 1.362 39.334 38.000 -0.047 0.000 1.288 269 I HN 0.455 nan 8.210 nan 0.000 0.448 270 L N 6.057 127.239 121.223 -0.068 0.000 2.343 270 L HA 0.526 4.866 4.340 0.000 0.000 0.275 270 L C -0.293 176.490 176.870 -0.144 0.000 1.056 270 L CA -0.930 53.860 54.840 -0.083 0.000 0.804 270 L CB 1.382 43.407 42.059 -0.058 0.000 1.203 270 L HN 0.369 nan 8.230 nan 0.000 0.440 271 I N 2.800 123.251 120.570 -0.198 0.000 2.353 271 I HA 0.318 4.488 4.170 0.000 0.000 0.293 271 I C -2.073 173.889 176.117 -0.259 0.000 0.992 271 I CA -2.571 58.502 61.300 -0.379 0.000 1.268 271 I CB 1.017 38.750 38.000 -0.446 0.000 1.387 271 I HN 0.219 nan 8.210 nan 0.000 0.478 272 P HA 0.155 nan 4.420 nan 0.000 0.265 272 P C 0.816 178.099 177.300 -0.027 0.000 1.193 272 P CA 0.667 63.724 63.100 -0.071 0.000 0.765 272 P CB 0.553 32.270 31.700 0.029 0.000 0.823 273 G N 3.256 112.066 108.800 0.016 0.000 2.176 273 G HA2 -0.331 3.629 3.960 0.000 0.000 0.253 273 G HA3 -0.331 3.629 3.960 0.000 0.000 0.253 273 G C 1.234 176.188 174.900 0.089 0.000 0.979 273 G CA 0.448 45.598 45.100 0.082 0.000 0.641 273 G HN 0.661 nan 8.290 nan 0.000 0.530 274 R N 0.241 120.751 120.500 0.017 0.000 2.105 274 R HA -0.054 4.287 4.340 0.000 0.000 0.239 274 R C 1.555 177.855 176.300 0.001 0.000 1.135 274 R CA 1.782 57.879 56.100 -0.004 0.000 0.967 274 R CB -0.567 29.711 30.300 -0.035 0.000 0.861 274 R HN 0.290 nan 8.270 nan 0.000 0.442 275 D N 1.157 121.564 120.400 0.011 0.000 2.218 275 D HA -0.128 4.512 4.640 0.000 0.000 0.204 275 D C 0.974 177.280 176.300 0.009 0.000 0.976 275 D CA 1.266 55.272 54.000 0.010 0.000 0.853 275 D CB -0.021 40.787 40.800 0.015 0.000 0.939 275 D HN 0.433 nan 8.370 nan 0.000 0.481 276 E N -0.859 119.359 120.200 0.030 0.000 2.479 276 E HA 0.277 4.628 4.350 0.000 0.000 0.193 276 E C 1.255 177.782 176.600 -0.121 0.000 1.049 276 E CA 0.348 56.754 56.400 0.010 0.000 0.870 276 E CB 0.494 30.271 29.700 0.129 0.000 0.944 276 E HN 0.238 nan 8.360 nan 0.000 0.492 277 G N 0.465 109.203 108.800 -0.104 0.000 2.157 277 G HA2 -0.245 3.716 3.960 0.000 0.000 0.239 277 G HA3 -0.245 3.716 3.960 0.000 0.000 0.239 277 G C 0.136 174.905 174.900 -0.218 0.000 0.982 277 G CA -0.108 44.893 45.100 -0.164 0.000 0.650 277 G HN 0.328 nan 8.290 nan 0.000 0.527 281 R N 2.294 122.693 120.500 -0.169 0.000 4.792 281 R HA 0.173 4.513 4.340 0.000 0.000 0.205 281 R C 0.241 176.540 176.300 -0.001 0.000 1.875 281 R CA -0.094 55.885 56.100 -0.201 0.000 1.588 281 R CB -0.025 30.239 30.300 -0.059 0.000 1.401 281 R HN 0.175 nan 8.270 nan 0.000 0.834 282 S N -0.172 115.516 115.700 -0.020 0.000 2.430 282 S HA 0.050 4.520 4.470 0.000 0.000 0.282 282 S C 1.270 175.945 174.600 0.125 0.000 1.186 282 S CA -0.614 57.609 58.200 0.040 0.000 1.060 282 S CB 1.297 64.488 63.200 -0.015 0.000 0.966 282 S HN 0.471 nan 8.310 nan 0.000 0.501 283 T N -1.090 113.556 114.554 0.153 0.000 2.971 283 T HA 0.278 4.628 4.350 0.000 0.000 0.252 283 T C 0.078 174.855 174.700 0.127 0.000 1.022 283 T CA 0.036 62.237 62.100 0.168 0.000 0.980 283 T CB -0.307 68.662 68.868 0.169 0.000 1.044 283 T HN 0.775 nan 8.240 nan 0.000 0.501 284 H N 1.441 120.538 119.070 0.044 0.000 3.086 284 H HA 0.515 5.071 4.556 0.000 0.000 0.353 284 H C -3.204 172.131 175.328 0.013 0.000 1.134 284 H CA -1.256 54.811 56.048 0.032 0.000 1.248 284 H CB 2.965 32.739 29.762 0.021 0.000 1.878 284 H HN 0.013 nan 8.280 nan 0.000 0.527 285 P HA 0.336 nan 4.420 nan 0.000 0.304 285 P C -1.574 175.790 177.300 0.106 0.000 1.381 285 P CA -0.895 62.228 63.100 0.039 0.000 0.995 285 P CB 2.955 34.645 31.700 -0.017 0.000 1.194 286 Q N 1.355 121.127 119.800 -0.046 0.000 2.403 286 Q HA 0.490 4.830 4.340 0.000 0.000 0.267 286 Q C -1.956 174.013 176.000 -0.051 0.000 0.991 286 Q CA -0.323 55.531 55.803 0.086 0.000 0.906 286 Q CB 1.116 30.019 28.738 0.276 0.000 1.422 286 Q HN 0.252 nan 8.270 nan 0.000 0.400 287 F N 2.718 122.686 119.950 0.030 0.000 2.384 287 F HA 0.482 5.010 4.527 0.000 0.000 0.338 287 F C 0.624 176.143 175.800 -0.468 0.000 1.103 287 F CA -0.532 57.362 58.000 -0.176 0.000 1.157 287 F CB 0.826 39.702 39.000 -0.206 0.000 1.167 287 F HN 0.426 nan 8.300 nan 0.000 0.529 288 I N 5.320 125.631 120.570 -0.431 0.000 2.517 288 I HA 0.090 4.260 4.170 0.000 0.000 0.285 288 I C -2.043 173.709 176.117 -0.607 0.000 1.106 288 I CA -1.693 59.049 61.300 -0.929 0.000 1.402 288 I CB 0.375 38.097 38.000 -0.464 0.000 1.399 288 I HN 0.267 nan 8.210 nan 0.000 0.535 289 P HA -0.090 nan 4.420 nan 0.000 0.263 289 P C 0.822 177.891 177.300 -0.385 0.000 1.168 289 P CA 0.871 63.632 63.100 -0.564 0.000 0.759 289 P CB 0.414 31.777 31.700 -0.560 0.000 0.782 290 G N 0.981 109.560 108.800 -0.369 0.000 2.189 290 G HA2 -0.243 3.717 3.960 0.000 0.000 0.267 290 G HA3 -0.243 3.717 3.960 0.000 0.000 0.267 290 G C 0.394 175.184 174.900 -0.184 0.000 0.975 290 G CA 0.612 45.565 45.100 -0.244 0.000 0.644 290 G HN 0.838 nan 8.290 nan 0.000 0.537 291 T N -1.162 113.277 114.554 -0.193 0.000 2.864 291 T HA 0.564 4.914 4.350 0.000 0.000 0.289 291 T C 1.017 175.656 174.700 -0.102 0.000 1.082 291 T CA 0.227 62.250 62.100 -0.129 0.000 1.009 291 T CB 0.889 69.692 68.868 -0.107 0.000 1.234 291 T HN 0.516 nan 8.240 nan 0.000 0.526 292 N N 0.827 119.500 118.700 -0.045 0.000 2.235 292 N HA 0.125 4.865 4.740 0.000 0.000 0.209 292 N C 0.250 175.871 175.510 0.186 0.000 1.122 292 N CA -0.479 52.598 53.050 0.044 0.000 0.845 292 N CB 0.394 38.868 38.487 -0.022 0.000 1.004 292 N HN 0.435 nan 8.380 nan 0.000 0.499 293 Q N 1.520 121.359 119.800 0.064 0.000 2.295 293 Q HA 0.195 4.535 4.340 0.000 0.000 0.259 293 Q C -1.178 174.695 176.000 -0.211 0.000 0.976 293 Q CA -0.677 55.072 55.803 -0.090 0.000 0.923 293 Q CB 0.777 29.423 28.738 -0.154 0.000 1.185 293 Q HN 0.338 nan 8.270 nan 0.000 0.410 294 L N 5.351 126.328 121.223 -0.409 0.000 2.307 294 L HA 0.456 4.796 4.340 0.000 0.000 0.282 294 L C -1.103 175.491 176.870 -0.459 0.000 1.051 294 L CA -0.387 54.039 54.840 -0.690 0.000 0.804 294 L CB 1.183 42.720 42.059 -0.871 0.000 1.197 294 L HN 0.613 nan 8.230 nan 0.000 0.431 295 I N 6.082 126.422 120.570 -0.383 0.000 2.441 295 I HA 0.431 4.601 4.170 0.000 0.000 0.295 295 I C -0.259 175.775 176.117 -0.139 0.000 0.994 295 I CA -0.399 60.727 61.300 -0.290 0.000 1.144 295 I CB 1.535 39.381 38.000 -0.256 0.000 1.314 295 I HN 0.526 nan 8.210 nan 0.000 0.445 296 I N 5.340 125.886 120.570 -0.039 0.000 2.533 296 I HA 0.347 4.517 4.170 0.000 0.000 0.290 296 I C -0.248 175.949 176.117 0.133 0.000 1.056 296 I CA -0.626 60.700 61.300 0.044 0.000 1.057 296 I CB 2.164 40.186 38.000 0.037 0.000 1.240 296 I HN 0.617 nan 8.210 nan 0.000 0.423 297 C N 2.814 122.187 119.300 0.120 0.000 2.358 297 C HA 0.922 5.382 4.460 0.000 0.000 0.342 297 C C 0.181 175.257 174.990 0.143 0.000 1.234 297 C CA -0.503 58.590 59.018 0.126 0.000 1.969 297 C CB 0.937 28.712 27.740 0.057 0.000 2.346 297 C HN 0.836 nan 8.230 nan 0.000 0.525 298 S N 1.253 117.055 115.700 0.170 0.000 2.625 298 S HA 0.822 5.292 4.470 0.000 0.000 0.271 298 S C -1.365 173.313 174.600 0.130 0.000 1.161 298 S CA -0.526 57.760 58.200 0.143 0.000 0.820 298 S CB 1.643 64.924 63.200 0.134 0.000 1.137 298 S HN 1.237 nan 8.310 nan 0.000 0.470 299 N N 0.108 118.867 118.700 0.097 0.000 2.525 299 N HA 0.505 5.245 4.740 0.000 0.000 0.270 299 N C -1.568 173.995 175.510 0.088 0.000 1.321 299 N CA -0.652 52.448 53.050 0.084 0.000 0.797 299 N CB 1.507 40.028 38.487 0.056 0.000 1.529 299 N HN 0.363 nan 8.380 nan 0.000 0.491 300 D N 0.122 120.580 120.400 0.097 0.000 2.643 300 D HA 0.368 5.008 4.640 0.000 0.000 0.244 300 D C 0.780 177.144 176.300 0.106 0.000 1.257 300 D CA -0.371 53.698 54.000 0.116 0.000 0.831 300 D CB -0.211 40.682 40.800 0.156 0.000 1.043 300 D HN 0.627 nan 8.370 nan 0.000 0.488 301 I N 0.307 120.938 120.570 0.102 0.000 2.145 301 I HA -0.263 3.907 4.170 0.000 0.000 0.244 301 I C 1.236 177.413 176.117 0.100 0.000 1.075 301 I CA 1.156 62.526 61.300 0.116 0.000 1.332 301 I CB -0.144 37.955 38.000 0.164 0.000 1.033 301 I HN 0.210 nan 8.210 nan 0.000 0.410 305 G N -0.577 108.278 108.800 0.092 0.000 2.788 305 G HA2 0.902 4.862 3.960 0.000 0.000 0.293 305 G HA3 0.902 4.862 3.960 0.000 0.000 0.293 305 G C 0.231 175.169 174.900 0.062 0.000 1.392 305 G CA 0.164 45.314 45.100 0.084 0.000 0.810 305 G HN 0.872 nan 8.290 nan 0.000 0.508 306 G N -0.914 107.913 108.800 0.045 0.000 2.543 306 G HA2 0.571 4.531 3.960 0.000 0.000 0.267 306 G HA3 0.571 4.531 3.960 0.000 0.000 0.267 306 G C -0.198 174.718 174.900 0.027 0.000 1.406 306 G CA 0.082 45.196 45.100 0.025 0.000 1.048 306 G HN 0.867 nan 8.290 nan 0.000 0.548 310 Y N 0.650 121.000 120.300 0.084 0.000 2.596 310 Y HA 0.809 5.359 4.550 0.000 0.000 0.326 310 Y C 0.569 176.449 175.900 -0.034 0.000 1.167 310 Y CA -0.552 57.584 58.100 0.060 0.000 1.246 310 Y CB 2.192 40.661 38.460 0.015 0.000 1.347 310 Y HN 0.470 nan 8.280 nan 0.000 0.515 311 T N 0.674 115.293 114.554 0.108 0.000 2.853 311 T HA 0.729 5.079 4.350 0.000 0.000 0.311 311 T C -1.737 172.919 174.700 -0.074 0.000 1.307 311 T CA -0.440 61.597 62.100 -0.105 0.000 1.019 311 T CB 0.849 69.535 68.868 -0.303 0.000 1.264 311 T HN 0.913 nan 8.240 nan 0.000 0.497 312 V N 0.808 120.631 119.914 -0.151 0.000 3.279 312 V HA 0.719 4.839 4.120 0.000 0.000 0.296 312 V C -1.635 174.350 176.094 -0.181 0.000 1.470 312 V CA -1.287 60.931 62.300 -0.138 0.000 1.065 312 V CB 1.998 33.742 31.823 -0.132 0.000 1.124 312 V HN 0.824 nan 8.190 nan 0.000 0.461 313 N N 1.170 119.761 118.700 -0.182 0.000 2.421 313 N HA 0.669 5.409 4.740 0.000 0.000 0.285 313 N C 0.216 175.600 175.510 -0.210 0.000 1.027 313 N CA 0.483 53.427 53.050 -0.177 0.000 0.918 313 N CB 2.010 40.380 38.487 -0.196 0.000 1.152 313 N HN 1.221 nan 8.380 nan 0.000 0.485 314 G N 0.343 109.113 108.800 -0.051 0.000 2.535 314 G HA2 0.268 4.228 3.960 0.000 0.000 0.282 314 G HA3 0.268 4.228 3.960 0.000 0.000 0.282 314 G C 0.570 175.411 174.900 -0.099 0.000 1.350 314 G CA -0.363 44.770 45.100 0.055 0.000 1.039 314 G HN 0.460 nan 8.290 nan 0.000 0.509 315 F N 0.565 120.555 119.950 0.067 0.000 2.293 315 F HA 0.308 4.835 4.527 0.000 0.000 0.300 315 F C 1.650 177.379 175.800 -0.117 0.000 1.086 315 F CA 1.530 59.394 58.000 -0.228 0.000 1.375 315 F CB 0.052 38.823 39.000 -0.380 0.000 1.045 315 F HN 0.517 nan 8.300 nan 0.000 0.516 316 A N -0.964 121.951 122.820 0.159 0.000 2.568 316 A HA 0.502 4.822 4.320 0.000 0.000 0.291 316 A C -0.687 176.774 177.584 -0.206 0.000 1.159 316 A CA -1.032 51.024 52.037 0.031 0.000 0.679 316 A CB 0.769 19.831 19.000 0.104 0.000 1.285 316 A HN -0.061 nan 8.150 nan 0.000 0.428 317 K N 0.395 120.663 120.400 -0.220 0.000 2.319 317 K HA 0.372 4.692 4.320 0.000 0.000 0.265 317 K C 0.847 177.063 176.600 -0.640 0.000 1.000 317 K CA 0.521 56.593 56.287 -0.359 0.000 0.943 317 K CB 0.472 32.849 32.500 -0.205 0.000 0.950 317 K HN 0.879 nan 8.250 nan 0.000 0.485 318 G N 0.849 109.161 108.800 -0.814 0.000 2.690 318 G HA2 -0.090 3.870 3.960 0.000 0.000 0.239 318 G HA3 -0.090 3.870 3.960 0.000 0.000 0.239 318 G C -0.566 174.162 174.900 -0.287 0.000 1.233 318 G CA -0.085 44.557 45.100 -0.763 0.000 0.847 318 G HN 0.694 nan 8.290 nan 0.000 0.588 319 H N -0.014 118.945 119.070 -0.184 0.000 2.525 319 H HA 0.267 4.824 4.556 0.000 0.000 0.339 319 H C 0.350 175.687 175.328 0.016 0.000 1.109 319 H CA -0.400 55.621 56.048 -0.044 0.000 1.352 319 H CB 0.983 30.780 29.762 0.058 0.000 1.461 319 H HN 0.219 nan 8.280 nan 0.000 0.533 320 Q N 3.915 123.347 119.800 -0.615 0.000 2.815 320 Q HA 0.111 4.452 4.340 0.000 0.000 0.235 320 Q C 0.018 175.757 176.000 -0.436 0.000 1.354 320 Q CA -0.151 55.413 55.803 -0.397 0.000 0.953 320 Q CB -0.371 28.236 28.738 -0.218 0.000 1.613 320 Q HN 0.738 nan 8.270 nan 0.000 0.572 321 S N -0.214 115.473 115.700 -0.020 0.000 2.617 321 S HA 0.176 4.646 4.470 0.000 0.000 0.259 321 S C 1.078 175.843 174.600 0.276 0.000 1.301 321 S CA -0.716 57.609 58.200 0.209 0.000 0.984 321 S CB 0.445 63.877 63.200 0.386 0.000 0.954 321 S HN 0.586 nan 8.310 nan 0.000 0.572 322 F N 2.246 122.246 119.950 0.083 0.000 2.063 322 F HA -0.302 4.225 4.527 0.000 0.000 0.298 322 F C 2.960 178.648 175.800 -0.186 0.000 1.105 322 F CA 2.207 60.170 58.000 -0.062 0.000 1.215 322 F CB -0.234 38.681 39.000 -0.143 0.000 0.972 322 F HN 0.749 nan 8.300 nan 0.000 0.483 323 Q N -0.362 119.269 119.800 -0.281 0.000 2.443 323 Q HA -0.223 4.118 4.340 0.000 0.000 0.213 323 Q C 1.126 176.753 176.000 -0.621 0.000 0.982 323 Q CA 1.518 56.983 55.803 -0.562 0.000 0.894 323 Q CB -1.039 27.348 28.738 -0.585 0.000 0.947 323 Q HN 0.535 nan 8.270 nan 0.000 0.480 324 F N 0.822 120.722 119.950 -0.084 0.000 2.653 324 F HA 0.346 4.873 4.527 0.000 0.000 0.304 324 F C 0.997 176.741 175.800 -0.093 0.000 1.092 324 F CA -0.544 57.415 58.000 -0.069 0.000 1.279 324 F CB 0.344 39.316 39.000 -0.048 0.000 1.044 324 F HN -0.027 nan 8.300 nan 0.000 0.564 325 Q N 0.000 119.781 119.800 -0.031 0.000 2.315 325 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 325 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 325 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481