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 2hjr_1_D DATA FIRST_RESID 13 DATA SEQUENCE MRKKISIIGA GQIGSTIALL LGQKDLGDVY MFDIIEGVPQ GKALDLNHCM DATA SEQUENCE ALIGSPAKIF GENNYEYLQN SDVVIITAGV PRKPNMTRSD LLTVNAKIVG DATA SEQUENCE SVAENVGKYC PNAFVICITN PLDAMVYYFK EKSGIPANKV CGMSGVLDSA DATA SEQUENCE RFRCNLSRAL GVKPSDVSAI VVGGHGDEMI PLTSSVTIGG ILLSDFVEQG DATA SEQUENCE KITHSQINEI IKKTAFGGGE IVELLKTGSA FYAPAASAVA MAQAYLKDSK DATA SEQUENCE SVLVCSTYLT GQYNVNNLFV GVPVVIGKNG IEDVVIVNLS DDEKSLFSKS DATA SEQUENCE VESIQNLVQD LKSL 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.331 176.300 0.051 0.000 1.140 13 M CA 0.000 55.325 55.300 0.042 0.000 0.988 13 M CB 0.000 32.625 32.600 0.042 0.000 1.302 14 R N 2.868 123.407 120.500 0.065 0.000 2.679 14 R HA 0.282 4.621 4.340 -0.001 0.000 0.268 14 R C -0.252 176.102 176.300 0.091 0.000 1.044 14 R CA -0.424 55.722 56.100 0.076 0.000 1.105 14 R CB 0.490 30.846 30.300 0.093 0.000 0.989 14 R HN 0.438 nan 8.270 nan 0.000 0.447 15 K N 2.655 123.110 120.400 0.092 0.000 2.485 15 K HA -0.027 4.293 4.320 -0.001 0.000 0.277 15 K C 0.043 176.733 176.600 0.150 0.000 0.990 15 K CA 0.495 56.851 56.287 0.113 0.000 0.994 15 K CB 0.382 32.947 32.500 0.109 0.000 0.906 15 K HN 0.448 nan 8.250 nan 0.000 0.488 16 K N 3.099 123.594 120.400 0.159 0.000 2.413 16 K HA 0.374 4.694 4.320 -0.001 0.000 0.257 16 K C -1.015 175.702 176.600 0.195 0.000 0.946 16 K CA -0.618 55.789 56.287 0.200 0.000 0.823 16 K CB 0.692 33.269 32.500 0.129 0.000 1.109 16 K HN 0.362 nan 8.250 nan 0.000 0.427 17 I N 2.350 123.067 120.570 0.246 0.000 2.436 17 I HA 0.221 4.390 4.170 -0.001 0.000 0.289 17 I C -0.522 175.756 176.117 0.268 0.000 1.010 17 I CA -0.352 61.074 61.300 0.210 0.000 1.098 17 I CB 2.206 40.309 38.000 0.171 0.000 1.266 17 I HN 0.416 nan 8.210 nan 0.000 0.434 18 S N 6.444 122.280 115.700 0.226 0.000 2.437 18 S HA 0.652 5.121 4.470 -0.001 0.000 0.305 18 S C -0.307 174.428 174.600 0.225 0.000 1.109 18 S CA -0.436 57.955 58.200 0.319 0.000 1.099 18 S CB 0.738 64.093 63.200 0.259 0.000 1.004 18 S HN 0.339 nan 8.310 nan 0.000 0.475 19 I N 4.022 124.752 120.570 0.265 0.000 2.355 19 I HA 0.407 4.576 4.170 -0.001 0.000 0.288 19 I C -0.667 175.590 176.117 0.233 0.000 0.999 19 I CA -0.353 61.048 61.300 0.169 0.000 1.163 19 I CB 1.110 39.177 38.000 0.112 0.000 1.316 19 I HN 0.464 nan 8.210 nan 0.000 0.454 20 I N 6.182 126.846 120.570 0.156 0.000 2.307 20 I HA 0.534 4.703 4.170 -0.001 0.000 0.289 20 I C 0.439 176.641 176.117 0.142 0.000 1.021 20 I CA -0.233 61.175 61.300 0.180 0.000 1.224 20 I CB 1.165 39.251 38.000 0.143 0.000 1.376 20 I HN 0.832 nan 8.210 nan 0.000 0.470 21 G N 4.599 113.488 108.800 0.149 0.000 3.017 21 G HA2 0.071 4.030 3.960 -0.001 0.000 0.680 21 G HA3 0.071 4.030 3.960 -0.001 0.000 0.680 21 G C -0.125 174.808 174.900 0.055 0.000 1.179 21 G CA -0.336 44.819 45.100 0.093 0.000 1.142 21 G HN 0.880 nan 8.290 nan 0.000 0.489 22 A N 1.415 124.258 122.820 0.039 0.000 2.640 22 A HA 0.734 5.054 4.320 -0.001 0.000 0.282 22 A C 1.595 179.159 177.584 -0.033 0.000 1.357 22 A CA 1.255 53.292 52.037 -0.001 0.000 0.946 22 A CB -0.219 18.771 19.000 -0.015 0.000 1.065 22 A HN 1.905 nan 8.150 nan 0.000 0.541 23 G N -1.181 107.597 108.800 -0.038 0.000 2.735 23 G HA2 0.205 4.165 3.960 -0.001 0.000 0.192 23 G HA3 0.205 4.165 3.960 -0.001 0.000 0.192 23 G C 0.860 175.674 174.900 -0.142 0.000 1.547 23 G CA 0.007 45.056 45.100 -0.085 0.000 1.080 23 G HN 0.268 nan 8.290 nan 0.000 0.569 24 Q N -0.752 118.912 119.800 -0.227 0.000 2.046 24 Q HA -0.023 4.317 4.340 -0.001 0.000 0.200 24 Q C 2.737 178.610 176.000 -0.211 0.000 0.975 24 Q CA 1.119 56.658 55.803 -0.439 0.000 0.836 24 Q CB -0.271 28.010 28.738 -0.761 0.000 0.896 24 Q HN 0.585 nan 8.270 nan 0.000 0.428 25 I N 0.136 120.671 120.570 -0.059 0.000 2.286 25 I HA -0.136 4.034 4.170 -0.001 0.000 0.245 25 I C 2.380 178.508 176.117 0.019 0.000 1.104 25 I CA 0.960 62.284 61.300 0.041 0.000 1.397 25 I CB -0.750 37.280 38.000 0.050 0.000 1.072 25 I HN 0.199 nan 8.210 nan 0.000 0.417 26 G N 1.217 110.013 108.800 -0.007 0.000 2.480 26 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.216 26 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.216 26 G C 1.785 176.685 174.900 0.001 0.000 1.200 26 G CA 1.332 46.434 45.100 0.005 0.000 0.782 26 G HN 0.504 nan 8.290 nan 0.000 0.554 27 S N -0.232 115.453 115.700 -0.025 0.000 2.453 27 S HA -0.040 4.429 4.470 -0.001 0.000 0.231 27 S C 2.175 176.780 174.600 0.008 0.000 1.005 27 S CA 1.775 59.961 58.200 -0.024 0.000 0.949 27 S CB -0.458 62.710 63.200 -0.052 0.000 0.774 27 S HN 0.299 nan 8.310 nan 0.000 0.510 28 T N 3.073 117.646 114.554 0.032 0.000 2.777 28 T HA 0.138 4.487 4.350 -0.001 0.000 0.266 28 T C 1.713 176.460 174.700 0.079 0.000 1.040 28 T CA 1.299 63.451 62.100 0.088 0.000 1.141 28 T CB -0.472 68.477 68.868 0.135 0.000 0.868 28 T HN 0.380 nan 8.240 nan 0.000 0.444 29 I N 1.640 122.247 120.570 0.061 0.000 2.163 29 I HA -0.238 3.932 4.170 -0.001 0.000 0.243 29 I C 3.001 179.147 176.117 0.049 0.000 1.085 29 I CA 1.223 62.558 61.300 0.057 0.000 1.347 29 I CB -0.589 37.441 38.000 0.050 0.000 1.044 29 I HN 0.211 nan 8.210 nan 0.000 0.408 30 A N 0.883 123.723 122.820 0.033 0.000 1.892 30 A HA -0.268 4.052 4.320 -0.001 0.000 0.218 30 A C 2.289 179.880 177.584 0.013 0.000 1.188 30 A CA 2.011 54.056 52.037 0.015 0.000 0.631 30 A CB -0.947 18.043 19.000 -0.017 0.000 0.822 30 A HN 0.431 nan 8.150 nan 0.000 0.447 31 L N -0.263 120.974 121.223 0.024 0.000 2.012 31 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 31 L C 2.274 179.167 176.870 0.038 0.000 1.073 31 L CA 1.995 56.854 54.840 0.031 0.000 0.748 31 L CB -0.420 41.675 42.059 0.059 0.000 0.891 31 L HN 0.416 nan 8.230 nan 0.000 0.431 32 L N -1.444 119.811 121.223 0.053 0.000 2.109 32 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 32 L C 2.504 179.402 176.870 0.046 0.000 1.086 32 L CA 0.846 55.718 54.840 0.053 0.000 0.760 32 L CB -0.542 41.556 42.059 0.065 0.000 0.910 32 L HN 0.304 nan 8.230 nan 0.000 0.437 33 L N -0.216 121.036 121.223 0.048 0.000 2.046 33 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 33 L C 2.712 179.604 176.870 0.037 0.000 1.077 33 L CA 1.432 56.302 54.840 0.051 0.000 0.747 33 L CB -1.148 40.947 42.059 0.061 0.000 0.896 33 L HN 0.304 nan 8.230 nan 0.000 0.432 34 G N -0.945 107.868 108.800 0.021 0.000 2.418 34 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 34 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 34 G C 1.507 176.412 174.900 0.009 0.000 1.158 34 G CA 0.383 45.486 45.100 0.004 0.000 0.771 34 G HN 0.371 nan 8.290 nan 0.000 0.545 35 Q N -0.060 119.749 119.800 0.015 0.000 2.124 35 Q HA -0.040 4.299 4.340 -0.001 0.000 0.202 35 Q C 2.313 178.324 176.000 0.018 0.000 0.977 35 Q CA 1.130 56.942 55.803 0.016 0.000 0.850 35 Q CB -0.071 28.680 28.738 0.021 0.000 0.901 35 Q HN 0.392 nan 8.270 nan 0.000 0.429 36 K N 0.429 120.843 120.400 0.024 0.000 2.459 36 K HA -0.055 4.264 4.320 -0.001 0.000 0.193 36 K C -0.118 176.498 176.600 0.026 0.000 1.030 36 K CA 0.255 56.558 56.287 0.026 0.000 1.026 36 K CB 0.268 32.788 32.500 0.034 0.000 0.809 36 K HN 0.073 nan 8.250 nan 0.000 0.504 37 D N 0.901 121.316 120.400 0.025 0.000 2.692 37 D HA -0.176 4.463 4.640 -0.001 0.000 0.233 37 D C 0.351 176.674 176.300 0.039 0.000 1.172 37 D CA 0.134 54.151 54.000 0.027 0.000 0.636 37 D CB -0.638 40.175 40.800 0.021 0.000 1.028 37 D HN 0.021 nan 8.370 nan 0.000 0.419 38 L N -0.747 120.505 121.223 0.048 0.000 2.395 38 L HA 0.354 4.694 4.340 -0.001 0.000 0.218 38 L C 1.752 178.667 176.870 0.076 0.000 1.130 38 L CA 1.797 56.673 54.840 0.061 0.000 0.826 38 L CB -0.671 41.431 42.059 0.071 0.000 0.941 38 L HN 0.525 nan 8.230 nan 0.000 0.451 39 G N -2.182 106.665 108.800 0.079 0.000 2.324 39 G HA2 0.109 4.068 3.960 -0.001 0.000 0.293 39 G HA3 0.109 4.068 3.960 -0.001 0.000 0.293 39 G C -1.677 173.288 174.900 0.109 0.000 1.297 39 G CA -0.844 44.318 45.100 0.102 0.000 0.853 39 G HN -0.128 nan 8.290 nan 0.000 0.535 40 D N -0.440 120.055 120.400 0.158 0.000 2.313 40 D HA 0.494 5.134 4.640 -0.001 0.000 0.247 40 D C -0.172 176.263 176.300 0.225 0.000 1.094 40 D CA 0.093 54.198 54.000 0.174 0.000 0.925 40 D CB 2.139 43.105 40.800 0.277 0.000 1.188 40 D HN 0.237 nan 8.370 nan 0.000 0.430 41 V N 2.400 122.376 119.914 0.104 0.000 2.407 41 V HA 0.227 4.346 4.120 -0.001 0.000 0.291 41 V C -0.981 175.131 176.094 0.030 0.000 1.018 41 V CA -0.771 61.598 62.300 0.115 0.000 0.842 41 V CB 0.741 32.575 31.823 0.019 0.000 0.996 41 V HN 0.390 nan 8.190 nan 0.000 0.426 42 Y N 4.622 124.982 120.300 0.100 0.000 2.331 42 Y HA 0.626 5.175 4.550 -0.001 0.000 0.338 42 Y C 0.356 176.183 175.900 -0.121 0.000 0.976 42 Y CA -0.567 57.516 58.100 -0.028 0.000 1.137 42 Y CB 1.739 40.197 38.460 -0.003 0.000 1.172 42 Y HN 0.479 nan 8.280 nan 0.000 0.478 43 M N 4.448 123.935 119.600 -0.189 0.000 2.300 43 M HA 0.456 4.935 4.480 -0.001 0.000 0.348 43 M C -1.449 174.602 176.300 -0.414 0.000 1.151 43 M CA -0.319 54.893 55.300 -0.146 0.000 1.046 43 M CB 1.157 33.696 32.600 -0.101 0.000 1.647 43 M HN 0.475 nan 8.290 nan 0.000 0.451 44 F N 0.764 120.669 119.950 -0.075 0.000 2.532 44 F HA 0.552 5.078 4.527 -0.001 0.000 0.321 44 F C -0.008 175.774 175.800 -0.030 0.000 1.089 44 F CA -0.664 57.243 58.000 -0.156 0.000 0.926 44 F CB 1.523 40.239 39.000 -0.474 0.000 1.168 44 F HN 0.446 nan 8.300 nan 0.000 0.459 45 D N 1.511 122.019 120.400 0.181 0.000 2.583 45 D HA 0.350 4.989 4.640 -0.001 0.000 0.248 45 D C 0.625 177.057 176.300 0.220 0.000 1.209 45 D CA -0.414 53.695 54.000 0.182 0.000 0.848 45 D CB 2.307 43.158 40.800 0.085 0.000 1.431 45 D HN 0.535 nan 8.370 nan 0.000 0.436 46 I N -0.659 120.018 120.570 0.180 0.000 2.617 46 I HA 0.150 4.319 4.170 -0.001 0.000 0.256 46 I C 1.000 177.174 176.117 0.096 0.000 1.167 46 I CA 0.459 61.845 61.300 0.143 0.000 1.469 46 I CB -0.124 37.935 38.000 0.098 0.000 1.098 46 I HN 0.133 nan 8.210 nan 0.000 0.436 47 I N 2.913 123.526 120.570 0.072 0.000 2.452 47 I HA 0.098 4.268 4.170 -0.001 0.000 0.287 47 I C 0.343 176.482 176.117 0.038 0.000 1.079 47 I CA 0.081 61.407 61.300 0.043 0.000 1.387 47 I CB 0.248 38.262 38.000 0.024 0.000 1.404 47 I HN 0.183 nan 8.210 nan 0.000 0.522 48 E N 4.732 124.952 120.200 0.033 0.000 2.360 48 E HA 0.215 4.565 4.350 -0.001 0.000 0.269 48 E C 1.015 177.617 176.600 0.004 0.000 1.022 48 E CA 0.668 57.082 56.400 0.023 0.000 0.887 48 E CB 0.989 30.705 29.700 0.027 0.000 0.990 48 E HN 0.964 nan 8.360 nan 0.000 0.426 49 G N 1.853 110.647 108.800 -0.010 0.000 2.258 49 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.233 49 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.233 49 G C 0.996 175.874 174.900 -0.036 0.000 1.006 49 G CA 0.262 45.348 45.100 -0.024 0.000 0.620 49 G HN 0.435 nan 8.290 nan 0.000 0.511 50 V N 2.692 122.588 119.914 -0.030 0.000 2.255 50 V HA -0.040 4.079 4.120 -0.001 0.000 0.243 50 V C 0.800 176.858 176.094 -0.060 0.000 1.038 50 V CA 2.623 64.900 62.300 -0.040 0.000 1.008 50 V CB -1.039 30.768 31.823 -0.027 0.000 0.645 50 V HN 0.423 nan 8.190 nan 0.000 0.449 51 P HA -0.190 nan 4.420 nan 0.000 0.217 51 P C 1.520 178.744 177.300 -0.126 0.000 1.150 51 P CA 1.442 64.482 63.100 -0.100 0.000 0.832 51 P CB -0.204 31.423 31.700 -0.122 0.000 0.787 52 Q N -0.274 119.459 119.800 -0.112 0.000 2.172 52 Q HA -0.012 4.327 4.340 -0.001 0.000 0.200 52 Q C 2.320 178.248 176.000 -0.120 0.000 0.964 52 Q CA 1.993 57.724 55.803 -0.121 0.000 0.855 52 Q CB -1.862 26.817 28.738 -0.099 0.000 0.918 52 Q HN 0.222 nan 8.270 nan 0.000 0.444 53 G N 1.673 110.415 108.800 -0.096 0.000 2.403 53 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.216 53 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.216 53 G C 1.553 176.383 174.900 -0.116 0.000 1.154 53 G CA 0.403 45.447 45.100 -0.094 0.000 0.784 53 G HN 0.291 nan 8.290 nan 0.000 0.538 54 K N 0.502 120.835 120.400 -0.111 0.000 2.097 54 K HA 0.108 4.428 4.320 -0.001 0.000 0.205 54 K C 2.903 179.409 176.600 -0.157 0.000 1.050 54 K CA 0.804 57.021 56.287 -0.116 0.000 0.938 54 K CB -0.123 32.320 32.500 -0.096 0.000 0.718 54 K HN 0.258 nan 8.250 nan 0.000 0.442 55 A N 1.490 124.199 122.820 -0.185 0.000 1.902 55 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 55 A C 2.104 179.507 177.584 -0.302 0.000 1.181 55 A CA 1.165 53.055 52.037 -0.244 0.000 0.623 55 A CB -0.552 18.289 19.000 -0.264 0.000 0.818 55 A HN 0.143 nan 8.150 nan 0.000 0.443 56 L N -0.667 120.373 121.223 -0.305 0.000 2.017 56 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 56 L C 2.473 178.910 176.870 -0.721 0.000 1.073 56 L CA 1.775 56.336 54.840 -0.466 0.000 0.745 56 L CB -0.509 41.343 42.059 -0.345 0.000 0.894 56 L HN 0.434 nan 8.230 nan 0.000 0.432 57 D N 0.178 120.332 120.400 -0.410 0.000 2.117 57 D HA -0.190 4.450 4.640 -0.001 0.000 0.197 57 D C 2.261 178.447 176.300 -0.190 0.000 0.987 57 D CA 1.376 55.227 54.000 -0.248 0.000 0.829 57 D CB -0.021 40.717 40.800 -0.104 0.000 0.961 57 D HN 0.178 nan 8.370 nan 0.000 0.460 58 L N -0.072 121.039 121.223 -0.188 0.000 2.056 58 L HA -0.108 4.232 4.340 -0.001 0.000 0.207 58 L C 2.184 178.965 176.870 -0.148 0.000 1.078 58 L CA 1.197 55.956 54.840 -0.136 0.000 0.749 58 L CB -0.487 41.494 42.059 -0.130 0.000 0.901 58 L HN 0.081 nan 8.230 nan 0.000 0.433 59 N N -1.119 117.442 118.700 -0.232 0.000 2.149 59 N HA -0.200 4.539 4.740 -0.001 0.000 0.188 59 N C 1.713 177.198 175.510 -0.041 0.000 1.019 59 N CA 1.170 54.108 53.050 -0.186 0.000 0.857 59 N CB -0.213 38.123 38.487 -0.252 0.000 0.997 59 N HN 0.463 nan 8.380 nan 0.000 0.426 60 H N -0.680 118.341 119.070 -0.082 0.000 2.353 60 H HA -0.123 4.432 4.556 -0.001 0.000 0.300 60 H C 2.330 177.629 175.328 -0.047 0.000 1.090 60 H CA 0.939 56.952 56.048 -0.059 0.000 1.327 60 H CB -0.178 29.554 29.762 -0.049 0.000 1.383 60 H HN 0.324 nan 8.280 nan 0.000 0.508 61 C N 0.940 120.285 119.300 0.076 0.000 2.432 61 C HA -0.175 4.284 4.460 -0.001 0.000 0.277 61 C C 2.702 177.699 174.990 0.011 0.000 1.249 61 C CA 0.765 59.802 59.018 0.032 0.000 1.725 61 C CB -0.858 26.889 27.740 0.012 0.000 2.028 61 C HN 0.491 nan 8.230 nan 0.000 0.477 62 M N 1.295 120.889 119.600 -0.010 0.000 2.108 62 M HA -0.105 4.374 4.480 -0.001 0.000 0.261 62 M C 2.511 178.806 176.300 -0.009 0.000 1.066 62 M CA 2.123 57.411 55.300 -0.019 0.000 1.107 62 M CB -1.960 30.611 32.600 -0.048 0.000 1.356 62 M HN 0.548 nan 8.290 nan 0.000 0.406 63 A N 0.019 122.839 122.820 -0.000 0.000 1.917 63 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 63 A C 2.342 179.926 177.584 -0.001 0.000 1.182 63 A CA 1.829 53.867 52.037 0.001 0.000 0.633 63 A CB -1.002 18.005 19.000 0.010 0.000 0.819 63 A HN 0.461 nan 8.150 nan 0.000 0.448 64 L N -0.127 121.098 121.223 0.004 0.000 2.131 64 L HA 0.039 4.378 4.340 -0.001 0.000 0.206 64 L C 2.127 178.996 176.870 -0.000 0.000 1.087 64 L CA 1.644 56.484 54.840 0.000 0.000 0.767 64 L CB -0.206 41.856 42.059 0.004 0.000 0.917 64 L HN 0.599 nan 8.230 nan 0.000 0.441 65 I N -4.242 116.329 120.570 0.001 0.000 3.793 65 I HA 0.390 4.559 4.170 -0.001 0.000 0.315 65 I C 1.338 177.455 176.117 -0.000 0.000 1.275 65 I CA 0.545 61.846 61.300 0.001 0.000 1.214 65 I CB -0.422 37.580 38.000 0.003 0.000 1.018 65 I HN 0.255 nan 8.210 nan 0.000 0.439 66 G N 1.628 110.426 108.800 -0.002 0.000 2.136 66 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.242 66 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.242 66 G C 0.284 175.183 174.900 -0.002 0.000 0.989 66 G CA 0.374 45.472 45.100 -0.002 0.000 0.682 66 G HN 0.600 nan 8.290 nan 0.000 0.522 67 S N 0.688 116.385 115.700 -0.005 0.000 2.545 67 S HA 0.616 5.085 4.470 -0.001 0.000 0.275 67 S C -0.216 174.377 174.600 -0.011 0.000 1.299 67 S CA -0.569 57.628 58.200 -0.005 0.000 1.048 67 S CB 1.399 64.595 63.200 -0.007 0.000 0.938 67 S HN 0.179 nan 8.310 nan 0.000 0.496 68 P HA 0.214 nan 4.420 nan 0.000 0.255 68 P C 0.048 177.338 177.300 -0.018 0.000 1.248 68 P CA -0.031 63.064 63.100 -0.009 0.000 0.807 68 P CB -0.232 31.470 31.700 0.004 0.000 1.150 69 A N 1.190 123.998 122.820 -0.020 0.000 2.567 69 A HA 0.062 4.382 4.320 -0.001 0.000 0.240 69 A C 0.251 177.776 177.584 -0.098 0.000 1.053 69 A CA 0.470 52.488 52.037 -0.032 0.000 0.755 69 A CB -0.308 18.679 19.000 -0.021 0.000 0.978 69 A HN 0.108 nan 8.150 nan 0.000 0.507 70 K N 1.463 121.786 120.400 -0.130 0.000 2.185 70 K HA 0.530 4.850 4.320 -0.001 0.000 0.269 70 K C -1.243 175.053 176.600 -0.507 0.000 0.987 70 K CA -0.387 55.694 56.287 -0.344 0.000 0.865 70 K CB 1.419 33.720 32.500 -0.332 0.000 1.090 70 K HN 0.529 nan 8.250 nan 0.000 0.450 71 I N 3.767 123.939 120.570 -0.663 0.000 2.378 71 I HA 0.336 4.505 4.170 -0.001 0.000 0.291 71 I C -0.872 174.707 176.117 -0.896 0.000 0.992 71 I CA -0.288 60.662 61.300 -0.583 0.000 1.154 71 I CB 0.714 38.515 38.000 -0.332 0.000 1.315 71 I HN 0.405 nan 8.210 nan 0.000 0.448 72 F N 3.570 123.208 119.950 -0.520 0.000 2.508 72 F HA 0.759 5.286 4.527 -0.000 0.000 0.325 72 F C 0.794 176.318 175.800 -0.461 0.000 1.090 72 F CA -0.780 56.881 58.000 -0.564 0.000 0.945 72 F CB 2.061 40.520 39.000 -0.903 0.000 1.156 72 F HN 0.461 nan 8.300 nan 0.000 0.463 73 G N 1.662 110.329 108.800 -0.221 0.000 2.478 73 G HA2 0.661 4.620 3.960 -0.001 0.000 0.317 73 G HA3 0.661 4.620 3.960 -0.001 0.000 0.317 73 G C -1.433 173.290 174.900 -0.295 0.000 1.259 73 G CA -0.346 44.599 45.100 -0.257 0.000 0.933 73 G HN 0.604 nan 8.290 nan 0.000 0.478 74 E N 0.636 120.591 120.200 -0.408 0.000 2.408 74 E HA 0.352 4.701 4.350 -0.001 0.000 0.275 74 E C -0.040 176.481 176.600 -0.132 0.000 0.935 74 E CA -0.847 55.354 56.400 -0.332 0.000 0.775 74 E CB 2.017 31.429 29.700 -0.481 0.000 1.277 74 E HN 0.352 nan 8.360 nan 0.000 0.455 75 N N 0.272 119.000 118.700 0.047 0.000 2.210 75 N HA 0.030 4.770 4.740 -0.001 0.000 0.203 75 N C -0.785 174.926 175.510 0.334 0.000 1.175 75 N CA 0.101 53.263 53.050 0.186 0.000 0.894 75 N CB 0.522 39.090 38.487 0.135 0.000 1.041 75 N HN 0.392 nan 8.380 nan 0.000 0.506 76 N N 0.315 119.209 118.700 0.325 0.000 2.425 76 N HA 0.093 4.832 4.740 -0.001 0.000 0.268 76 N C -0.152 175.593 175.510 0.391 0.000 0.991 76 N CA -0.240 53.025 53.050 0.358 0.000 0.931 76 N CB 0.726 39.369 38.487 0.259 0.000 1.130 76 N HN -0.004 nan 8.380 nan 0.000 0.493 77 Y N 1.912 122.237 120.300 0.043 0.000 2.578 77 Y HA 0.012 4.561 4.550 -0.001 0.000 0.297 77 Y C 1.663 177.132 175.900 -0.719 0.000 1.176 77 Y CA 0.131 58.091 58.100 -0.233 0.000 1.315 77 Y CB 0.278 38.612 38.460 -0.209 0.000 1.031 77 Y HN 0.667 nan 8.280 nan 0.000 0.524 78 E N -0.574 119.281 120.200 -0.574 0.000 2.150 78 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 78 E C 0.849 177.147 176.600 -0.504 0.000 0.985 78 E CA 0.900 56.820 56.400 -0.800 0.000 0.814 78 E CB -0.179 29.192 29.700 -0.548 0.000 0.752 78 E HN 0.646 nan 8.360 nan 0.000 0.466 79 Y N 0.049 120.281 120.300 -0.113 0.000 2.680 79 Y HA -0.122 4.428 4.550 -0.001 0.000 0.303 79 Y C 1.836 177.712 175.900 -0.039 0.000 1.166 79 Y CA -0.169 57.911 58.100 -0.034 0.000 1.344 79 Y CB 0.153 38.666 38.460 0.089 0.000 1.002 79 Y HN 0.071 nan 8.280 nan 0.000 0.537 80 L N 0.079 121.264 121.223 -0.064 0.000 2.313 80 L HA -0.055 4.285 4.340 -0.001 0.000 0.214 80 L C 0.796 177.614 176.870 -0.086 0.000 1.119 80 L CA 1.025 55.761 54.840 -0.173 0.000 0.809 80 L CB -0.555 41.332 42.059 -0.288 0.000 0.933 80 L HN 0.171 nan 8.230 nan 0.000 0.449 81 Q N 0.648 120.399 119.800 -0.081 0.000 2.330 81 Q HA -0.002 4.338 4.340 -0.001 0.000 0.279 81 Q C 0.316 176.287 176.000 -0.048 0.000 1.024 81 Q CA 0.384 56.172 55.803 -0.023 0.000 0.900 81 Q CB 0.151 28.877 28.738 -0.020 0.000 1.221 81 Q HN 0.255 nan 8.270 nan 0.000 0.396 82 N N -0.079 118.617 118.700 -0.008 0.000 2.829 82 N HA -0.147 4.592 4.740 -0.001 0.000 0.250 82 N C -1.158 174.356 175.510 0.006 0.000 1.090 82 N CA 0.849 53.900 53.050 0.001 0.000 0.781 82 N CB -1.393 37.089 38.487 -0.008 0.000 1.124 82 N HN 0.386 nan 8.380 nan 0.000 0.559 83 S N 0.822 116.525 115.700 0.004 0.000 2.531 83 S HA 0.085 4.554 4.470 -0.001 0.000 0.279 83 S C 1.202 175.851 174.600 0.081 0.000 1.305 83 S CA -0.493 57.727 58.200 0.032 0.000 1.058 83 S CB 1.132 64.347 63.200 0.025 0.000 0.899 83 S HN 0.092 nan 8.310 nan 0.000 0.493 84 D N 1.467 121.941 120.400 0.123 0.000 2.137 84 D HA 0.006 4.645 4.640 -0.001 0.000 0.202 84 D C 0.343 176.756 176.300 0.188 0.000 0.970 84 D CA 1.139 55.255 54.000 0.194 0.000 0.837 84 D CB 0.253 41.191 40.800 0.230 0.000 0.981 84 D HN 0.259 nan 8.370 nan 0.000 0.475 85 V N 1.171 121.172 119.914 0.145 0.000 2.735 85 V HA 0.342 4.461 4.120 -0.001 0.000 0.310 85 V C -0.155 175.966 176.094 0.044 0.000 1.061 85 V CA -0.820 61.532 62.300 0.087 0.000 0.913 85 V CB 2.875 34.789 31.823 0.151 0.000 1.005 85 V HN -0.233 nan 8.190 nan 0.000 0.428 86 V N 5.181 125.072 119.914 -0.037 0.000 2.495 86 V HA 0.558 4.677 4.120 -0.001 0.000 0.298 86 V C -0.425 175.598 176.094 -0.118 0.000 1.031 86 V CA -0.409 61.860 62.300 -0.051 0.000 0.871 86 V CB 1.811 33.600 31.823 -0.056 0.000 0.988 86 V HN 0.677 nan 8.190 nan 0.000 0.432 87 I N 5.570 126.105 120.570 -0.057 0.000 2.406 87 I HA 0.500 4.669 4.170 -0.001 0.000 0.290 87 I C -0.704 175.368 176.117 -0.075 0.000 0.999 87 I CA -0.444 60.805 61.300 -0.084 0.000 1.124 87 I CB 1.929 39.915 38.000 -0.023 0.000 1.289 87 I HN 0.451 nan 8.210 nan 0.000 0.441 88 I N 5.599 126.086 120.570 -0.138 0.000 2.337 88 I HA 0.168 4.338 4.170 -0.001 0.000 0.285 88 I C 0.866 176.949 176.117 -0.057 0.000 1.041 88 I CA -0.006 61.233 61.300 -0.102 0.000 1.199 88 I CB 1.119 38.998 38.000 -0.202 0.000 1.370 88 I HN 0.643 nan 8.210 nan 0.000 0.470 89 T N 1.281 115.831 114.554 -0.007 0.000 3.129 89 T HA 0.436 4.786 4.350 -0.001 0.000 0.267 89 T C 0.557 175.271 174.700 0.024 0.000 1.018 89 T CA -0.403 61.700 62.100 0.004 0.000 0.903 89 T CB 0.322 69.196 68.868 0.010 0.000 1.067 89 T HN 0.449 nan 8.240 nan 0.000 0.549 90 A N 0.638 123.483 122.820 0.042 0.000 2.354 90 A HA 0.793 5.113 4.320 -0.001 0.000 0.281 90 A C 0.797 178.411 177.584 0.049 0.000 1.174 90 A CA 0.140 52.215 52.037 0.063 0.000 0.828 90 A CB -0.335 18.726 19.000 0.102 0.000 1.099 90 A HN 1.142 nan 8.150 nan 0.000 0.516 91 G N 0.082 108.905 108.800 0.039 0.000 2.337 91 G HA2 0.442 4.401 3.960 -0.001 0.000 0.298 91 G HA3 0.442 4.401 3.960 -0.001 0.000 0.298 91 G C -1.416 173.496 174.900 0.020 0.000 1.335 91 G CA -0.342 44.776 45.100 0.030 0.000 0.875 91 G HN 1.078 nan 8.290 nan 0.000 0.579 92 V N 2.622 122.545 119.914 0.015 0.000 2.439 92 V HA 0.578 4.698 4.120 -0.001 0.000 0.282 92 V C -1.439 174.662 176.094 0.012 0.000 1.039 92 V CA -1.013 61.293 62.300 0.010 0.000 0.913 92 V CB 1.368 33.195 31.823 0.007 0.000 0.983 92 V HN 0.702 nan 8.190 nan 0.000 0.460 93 P HA 0.313 nan 4.420 nan 0.000 0.276 93 P C -0.421 176.890 177.300 0.018 0.000 1.252 93 P CA -0.732 62.379 63.100 0.019 0.000 0.802 93 P CB 0.916 32.626 31.700 0.016 0.000 1.035 94 R N 0.801 121.317 120.500 0.026 0.000 2.643 94 R HA 0.178 4.518 4.340 -0.001 0.000 0.270 94 R C 0.617 176.929 176.300 0.021 0.000 1.061 94 R CA 0.209 56.322 56.100 0.022 0.000 1.107 94 R CB 0.359 30.676 30.300 0.027 0.000 0.999 94 R HN 0.464 nan 8.270 nan 0.000 0.460 95 K N 2.595 123.004 120.400 0.015 0.000 2.139 95 K HA 0.362 4.681 4.320 -0.001 0.000 0.243 95 K C -2.357 174.251 176.600 0.013 0.000 0.983 95 K CA -1.976 54.319 56.287 0.013 0.000 0.890 95 K CB 0.864 33.368 32.500 0.007 0.000 1.090 95 K HN 0.275 nan 8.250 nan 0.000 0.445 96 P HA -0.056 nan 4.420 nan 0.000 0.265 96 P C -0.658 176.644 177.300 0.002 0.000 1.187 96 P CA 0.482 63.587 63.100 0.008 0.000 0.766 96 P CB 0.276 31.980 31.700 0.007 0.000 0.820 97 N N -1.084 117.615 118.700 -0.002 0.000 2.967 97 N HA -0.151 4.589 4.740 -0.001 0.000 0.241 97 N C -0.444 175.063 175.510 -0.005 0.000 0.983 97 N CA 0.954 53.999 53.050 -0.008 0.000 0.918 97 N CB -1.599 36.882 38.487 -0.010 0.000 1.109 97 N HN 0.475 nan 8.380 nan 0.000 0.567 98 M N 0.644 120.245 119.600 0.001 0.000 2.508 98 M HA 0.296 4.776 4.480 -0.001 0.000 0.327 98 M C 0.999 177.304 176.300 0.008 0.000 1.160 98 M CA -0.451 54.850 55.300 0.003 0.000 0.980 98 M CB 1.936 34.538 32.600 0.004 0.000 1.693 98 M HN 0.141 nan 8.290 nan 0.000 0.452 99 T N -1.356 113.201 114.554 0.005 0.000 2.824 99 T HA 0.400 4.749 4.350 -0.001 0.000 0.277 99 T C 0.873 175.574 174.700 0.001 0.000 0.975 99 T CA -0.604 61.500 62.100 0.007 0.000 0.966 99 T CB 1.152 70.022 68.868 0.003 0.000 1.054 99 T HN 0.702 nan 8.240 nan 0.000 0.533 100 R N 0.077 120.573 120.500 -0.006 0.000 2.090 100 R HA 0.005 4.344 4.340 -0.001 0.000 0.228 100 R C 2.893 179.189 176.300 -0.007 0.000 1.110 100 R CA 1.105 57.203 56.100 -0.003 0.000 0.973 100 R CB -0.548 29.747 30.300 -0.008 0.000 0.869 100 R HN 0.620 nan 8.270 nan 0.000 0.440 101 S N 1.119 116.811 115.700 -0.015 0.000 2.383 101 S HA -0.157 4.313 4.470 -0.001 0.000 0.229 101 S C 1.106 175.693 174.600 -0.022 0.000 1.030 101 S CA 1.461 59.648 58.200 -0.022 0.000 1.002 101 S CB -0.303 62.882 63.200 -0.025 0.000 0.829 101 S HN 0.278 nan 8.310 nan 0.000 0.467 102 D N 1.244 121.634 120.400 -0.016 0.000 2.280 102 D HA -0.101 4.539 4.640 -0.001 0.000 0.206 102 D C 1.307 177.596 176.300 -0.017 0.000 0.988 102 D CA 0.844 54.835 54.000 -0.015 0.000 0.886 102 D CB -0.227 40.567 40.800 -0.009 0.000 0.914 102 D HN 0.396 nan 8.370 nan 0.000 0.473 103 L N -0.145 121.069 121.223 -0.015 0.000 2.592 103 L HA 0.086 4.425 4.340 -0.001 0.000 0.227 103 L C 1.998 178.850 176.870 -0.030 0.000 1.127 103 L CA -0.263 54.568 54.840 -0.015 0.000 0.884 103 L CB -0.001 42.056 42.059 -0.004 0.000 1.065 103 L HN -0.005 nan 8.230 nan 0.000 0.457 104 L N 0.139 121.337 121.223 -0.042 0.000 1.997 104 L HA -0.272 4.067 4.340 -0.001 0.000 0.216 104 L C 2.405 179.219 176.870 -0.093 0.000 1.074 104 L CA 2.359 57.157 54.840 -0.069 0.000 0.763 104 L CB -0.562 41.453 42.059 -0.074 0.000 0.890 104 L HN 0.205 nan 8.230 nan 0.000 0.434 105 T N -0.889 113.620 114.554 -0.075 0.000 2.732 105 T HA -0.150 4.200 4.350 -0.001 0.000 0.261 105 T C 1.935 176.600 174.700 -0.060 0.000 1.040 105 T CA 1.898 63.951 62.100 -0.078 0.000 1.145 105 T CB -0.766 68.068 68.868 -0.056 0.000 0.866 105 T HN 0.407 nan 8.240 nan 0.000 0.427 106 V N 1.964 121.856 119.914 -0.037 0.000 2.282 106 V HA -0.232 3.888 4.120 -0.001 0.000 0.249 106 V C 2.035 178.120 176.094 -0.014 0.000 1.057 106 V CA 2.029 64.317 62.300 -0.020 0.000 1.032 106 V CB -0.924 30.893 31.823 -0.010 0.000 0.645 106 V HN 0.275 nan 8.190 nan 0.000 0.447 107 N N 1.228 119.917 118.700 -0.019 0.000 2.300 107 N HA 0.115 4.855 4.740 -0.001 0.000 0.179 107 N C 1.946 177.456 175.510 -0.001 0.000 1.016 107 N CA 1.731 54.780 53.050 -0.001 0.000 0.876 107 N CB -0.624 37.865 38.487 0.004 0.000 0.979 107 N HN 0.656 nan 8.380 nan 0.000 0.432 108 A N 1.318 124.092 122.820 -0.076 0.000 1.940 108 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 108 A C 2.160 179.741 177.584 -0.005 0.000 1.176 108 A CA 1.500 53.428 52.037 -0.182 0.000 0.631 108 A CB -0.463 18.229 19.000 -0.514 0.000 0.814 108 A HN 0.276 nan 8.150 nan 0.000 0.446 109 K N -0.313 120.083 120.400 -0.006 0.000 2.026 109 K HA -0.109 4.211 4.320 -0.001 0.000 0.208 109 K C 1.830 178.474 176.600 0.074 0.000 1.048 109 K CA 1.676 57.992 56.287 0.049 0.000 0.929 109 K CB -0.310 32.199 32.500 0.015 0.000 0.713 109 K HN 0.517 nan 8.250 nan 0.000 0.439 110 I N 0.484 121.090 120.570 0.059 0.000 2.202 110 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 110 I C 2.231 178.408 176.117 0.100 0.000 1.091 110 I CA 0.862 62.200 61.300 0.064 0.000 1.368 110 I CB -0.134 37.899 38.000 0.054 0.000 1.058 110 I HN -0.005 nan 8.210 nan 0.000 0.410 111 V N 0.990 120.991 119.914 0.145 0.000 2.358 111 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 111 V C 2.620 178.834 176.094 0.201 0.000 1.047 111 V CA 2.123 64.552 62.300 0.214 0.000 1.035 111 V CB -1.380 30.597 31.823 0.257 0.000 0.658 111 V HN 0.572 nan 8.190 nan 0.000 0.452 112 G N -0.181 108.774 108.800 0.259 0.000 2.469 112 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.219 112 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.219 112 G C 1.813 176.689 174.900 -0.040 0.000 1.150 112 G CA 1.432 46.581 45.100 0.082 0.000 0.763 112 G HN 0.541 nan 8.290 nan 0.000 0.561 113 S N 0.051 115.753 115.700 0.003 0.000 2.348 113 S HA -0.113 4.357 4.470 -0.001 0.000 0.221 113 S C 2.503 177.053 174.600 -0.083 0.000 1.033 113 S CA 1.187 59.353 58.200 -0.055 0.000 1.010 113 S CB -0.486 62.684 63.200 -0.049 0.000 0.891 113 S HN 0.186 nan 8.310 nan 0.000 0.442 114 V N 2.519 122.425 119.914 -0.013 0.000 2.282 114 V HA -0.285 3.834 4.120 -0.001 0.000 0.249 114 V C 2.738 178.861 176.094 0.048 0.000 1.057 114 V CA 1.855 64.191 62.300 0.060 0.000 1.032 114 V CB -1.403 30.534 31.823 0.191 0.000 0.645 114 V HN 0.560 nan 8.190 nan 0.000 0.447 115 A N -0.491 122.283 122.820 -0.076 0.000 1.917 115 A HA -0.299 4.020 4.320 -0.001 0.000 0.219 115 A C 2.181 179.510 177.584 -0.425 0.000 1.182 115 A CA 2.197 53.889 52.037 -0.575 0.000 0.633 115 A CB -0.553 17.937 19.000 -0.849 0.000 0.819 115 A HN 0.659 nan 8.150 nan 0.000 0.448 116 E N -0.287 119.745 120.200 -0.280 0.000 2.077 116 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 116 E C 1.839 178.332 176.600 -0.179 0.000 0.989 116 E CA 1.063 57.324 56.400 -0.230 0.000 0.800 116 E CB -0.205 29.383 29.700 -0.187 0.000 0.746 116 E HN 0.602 nan 8.360 nan 0.000 0.452 117 N N 0.472 119.106 118.700 -0.110 0.000 2.142 117 N HA -0.118 4.622 4.740 -0.001 0.000 0.186 117 N C 2.047 177.616 175.510 0.098 0.000 1.023 117 N CA 0.940 54.000 53.050 0.017 0.000 0.852 117 N CB -0.105 38.404 38.487 0.035 0.000 0.998 117 N HN 0.012 nan 8.380 nan 0.000 0.424 118 V N 1.247 121.208 119.914 0.078 0.000 2.295 118 V HA -0.160 3.959 4.120 -0.001 0.000 0.246 118 V C 2.530 178.635 176.094 0.019 0.000 1.049 118 V CA 2.075 64.440 62.300 0.109 0.000 1.024 118 V CB -1.249 30.734 31.823 0.266 0.000 0.648 118 V HN 0.341 nan 8.190 nan 0.000 0.447 119 G N -0.488 108.255 108.800 -0.096 0.000 2.450 119 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.220 119 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.220 119 G C 1.642 176.456 174.900 -0.144 0.000 1.130 119 G CA 1.280 46.297 45.100 -0.138 0.000 0.760 119 G HN 0.543 nan 8.290 nan 0.000 0.557 120 K N -1.290 118.989 120.400 -0.202 0.000 2.128 120 K HA 0.098 4.417 4.320 -0.001 0.000 0.202 120 K C 1.954 178.338 176.600 -0.360 0.000 1.050 120 K CA 0.520 56.598 56.287 -0.348 0.000 0.966 120 K CB -0.091 32.073 32.500 -0.559 0.000 0.759 120 K HN 0.331 nan 8.250 nan 0.000 0.454 121 Y N -0.369 119.904 120.300 -0.045 0.000 2.479 121 Y HA 0.123 4.672 4.550 -0.001 0.000 0.283 121 Y C 0.810 176.687 175.900 -0.038 0.000 1.109 121 Y CA -0.267 57.808 58.100 -0.042 0.000 1.239 121 Y CB 0.640 39.076 38.460 -0.040 0.000 1.108 121 Y HN 0.236 nan 8.280 nan 0.000 0.548 122 C N -1.203 118.161 119.300 0.107 0.000 3.498 122 C HA 0.419 4.879 4.460 -0.001 0.000 0.218 122 C C -1.697 173.319 174.990 0.044 0.000 1.284 122 C CA -2.175 56.881 59.018 0.063 0.000 1.343 122 C CB 0.332 28.105 27.740 0.054 0.000 1.825 122 C HN 0.107 nan 8.230 nan 0.000 0.518 123 P HA -0.128 nan 4.420 nan 0.000 0.223 123 P C 0.588 177.908 177.300 0.033 0.000 1.144 123 P CA 1.511 64.616 63.100 0.009 0.000 0.783 123 P CB 0.103 31.794 31.700 -0.015 0.000 0.771 124 N N -0.607 118.121 118.700 0.048 0.000 2.270 124 N HA 0.221 4.960 4.740 -0.001 0.000 0.198 124 N C 0.483 176.051 175.510 0.097 0.000 1.117 124 N CA -0.305 52.788 53.050 0.072 0.000 0.845 124 N CB 0.098 38.627 38.487 0.070 0.000 0.980 124 N HN 0.095 nan 8.380 nan 0.000 0.486 125 A N 0.681 123.547 122.820 0.077 0.000 2.407 125 A HA 0.249 4.569 4.320 -0.001 0.000 0.248 125 A C -0.506 177.104 177.584 0.044 0.000 1.082 125 A CA -0.269 51.808 52.037 0.067 0.000 0.785 125 A CB 0.009 19.032 19.000 0.039 0.000 1.020 125 A HN 0.284 nan 8.150 nan 0.000 0.489 126 F N 2.886 122.682 119.950 -0.256 0.000 2.420 126 F HA 0.488 5.014 4.527 -0.001 0.000 0.352 126 F C -0.212 175.416 175.800 -0.286 0.000 1.108 126 F CA -0.401 57.332 58.000 -0.444 0.000 1.162 126 F CB 0.908 39.146 39.000 -1.270 0.000 1.118 126 F HN 0.272 nan 8.300 nan 0.000 0.510 127 V N 8.116 127.591 119.914 -0.730 0.000 2.417 127 V HA 0.400 4.519 4.120 -0.001 0.000 0.291 127 V C -0.048 175.561 176.094 -0.809 0.000 1.024 127 V CA -0.748 61.175 62.300 -0.629 0.000 0.861 127 V CB 1.432 32.957 31.823 -0.496 0.000 0.985 127 V HN 0.576 nan 8.190 nan 0.000 0.436 128 I N 4.361 124.581 120.570 -0.584 0.000 2.382 128 I HA 0.370 4.539 4.170 -0.001 0.000 0.286 128 I C -0.137 175.768 176.117 -0.354 0.000 1.002 128 I CA -0.146 60.895 61.300 -0.432 0.000 1.135 128 I CB 1.524 39.375 38.000 -0.248 0.000 1.288 128 I HN 0.643 nan 8.210 nan 0.000 0.448 129 C N 7.089 126.183 119.300 -0.343 0.000 2.350 129 C HA 0.533 4.992 4.460 -0.001 0.000 0.348 129 C C 1.343 176.227 174.990 -0.178 0.000 1.260 129 C CA -0.224 58.618 59.018 -0.293 0.000 1.966 129 C CB -0.031 27.514 27.740 -0.324 0.000 2.380 129 C HN 0.861 nan 8.230 nan 0.000 0.535 130 I N 2.224 122.716 120.570 -0.130 0.000 3.812 130 I HA 0.043 4.213 4.170 -0.001 0.000 0.292 130 I C 1.088 177.174 176.117 -0.052 0.000 1.206 130 I CA 0.292 61.540 61.300 -0.087 0.000 1.370 130 I CB -0.572 37.394 38.000 -0.056 0.000 1.328 130 I HN 0.602 nan 8.210 nan 0.000 0.453 131 T N 3.501 118.033 114.554 -0.038 0.000 2.718 131 T HA -0.096 4.254 4.350 -0.001 0.000 0.265 131 T C 0.079 174.784 174.700 0.008 0.000 1.014 131 T CA 0.598 62.695 62.100 -0.005 0.000 1.172 131 T CB -0.563 68.309 68.868 0.007 0.000 1.007 131 T HN 0.231 nan 8.240 nan 0.000 0.500 132 N N 4.227 122.945 118.700 0.029 0.000 2.513 132 N HA 0.256 4.996 4.740 -0.001 0.000 0.274 132 N C -2.393 173.130 175.510 0.022 0.000 1.189 132 N CA -1.585 51.492 53.050 0.044 0.000 0.975 132 N CB 0.616 39.141 38.487 0.064 0.000 1.157 132 N HN 0.362 nan 8.380 nan 0.000 0.465 133 P HA -0.055 nan 4.420 nan 0.000 0.275 133 P C 0.727 178.049 177.300 0.037 0.000 1.276 133 P CA -0.074 63.043 63.100 0.028 0.000 0.782 133 P CB 0.697 32.397 31.700 -0.000 0.000 0.851 134 L N 4.334 125.602 121.223 0.075 0.000 1.963 134 L HA -0.215 4.125 4.340 -0.001 0.000 0.220 134 L C 1.412 178.291 176.870 0.015 0.000 1.076 134 L CA 2.355 57.217 54.840 0.038 0.000 0.772 134 L CB -0.983 41.099 42.059 0.037 0.000 0.892 134 L HN 0.355 nan 8.230 nan 0.000 0.435 135 D N -0.364 120.065 120.400 0.049 0.000 2.178 135 D HA -0.142 4.498 4.640 -0.001 0.000 0.201 135 D C 2.021 178.360 176.300 0.066 0.000 0.980 135 D CA 1.346 55.389 54.000 0.071 0.000 0.842 135 D CB 0.246 41.097 40.800 0.086 0.000 0.948 135 D HN 0.510 nan 8.370 nan 0.000 0.472 136 A N 1.030 123.871 122.820 0.034 0.000 1.898 136 A HA -0.086 4.234 4.320 -0.001 0.000 0.214 136 A C 2.187 179.827 177.584 0.093 0.000 1.183 136 A CA 0.746 52.806 52.037 0.039 0.000 0.622 136 A CB -0.207 18.781 19.000 -0.019 0.000 0.824 136 A HN 0.010 nan 8.150 nan 0.000 0.444 137 M N 0.194 119.822 119.600 0.046 0.000 2.108 137 M HA -0.118 4.361 4.480 -0.001 0.000 0.261 137 M C 2.170 178.502 176.300 0.053 0.000 1.066 137 M CA 1.452 56.797 55.300 0.075 0.000 1.107 137 M CB -1.388 31.232 32.600 0.034 0.000 1.356 137 M HN 0.284 nan 8.290 nan 0.000 0.406 138 V N -1.355 118.481 119.914 -0.131 0.000 2.358 138 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 138 V C 2.249 178.009 176.094 -0.556 0.000 1.047 138 V CA 1.588 63.638 62.300 -0.416 0.000 1.035 138 V CB -1.456 29.903 31.823 -0.773 0.000 0.658 138 V HN 0.328 nan 8.190 nan 0.000 0.452 139 Y N 0.131 120.111 120.300 -0.534 0.000 2.097 139 Y HA -0.350 4.199 4.550 -0.001 0.000 0.282 139 Y C 2.581 178.514 175.900 0.055 0.000 1.152 139 Y CA 2.281 60.314 58.100 -0.111 0.000 1.136 139 Y CB -0.449 38.120 38.460 0.183 0.000 0.975 139 Y HN 0.250 nan 8.280 nan 0.000 0.498 140 Y N -0.361 120.054 120.300 0.191 0.000 2.224 140 Y HA -0.290 4.259 4.550 -0.001 0.000 0.289 140 Y C 2.246 178.136 175.900 -0.016 0.000 1.146 140 Y CA 1.691 59.856 58.100 0.108 0.000 1.182 140 Y CB -0.990 37.535 38.460 0.107 0.000 0.983 140 Y HN 0.315 nan 8.280 nan 0.000 0.524 141 F N 1.062 120.962 119.950 -0.084 0.000 2.095 141 F HA -0.217 4.309 4.527 -0.001 0.000 0.298 141 F C 2.526 178.187 175.800 -0.232 0.000 1.104 141 F CA 2.354 60.248 58.000 -0.177 0.000 1.232 141 F CB -0.481 38.425 39.000 -0.157 0.000 0.987 141 F HN 0.007 nan 8.300 nan 0.000 0.475 142 K N 0.189 120.549 120.400 -0.065 0.000 2.026 142 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 142 K C 2.016 178.440 176.600 -0.292 0.000 1.048 142 K CA 1.732 57.944 56.287 -0.125 0.000 0.929 142 K CB -0.274 32.214 32.500 -0.021 0.000 0.713 142 K HN 0.216 nan 8.250 nan 0.000 0.439 143 E N 1.029 121.019 120.200 -0.350 0.000 2.049 143 E HA -0.205 4.145 4.350 -0.001 0.000 0.198 143 E C 1.966 178.342 176.600 -0.373 0.000 1.007 143 E CA 1.399 57.592 56.400 -0.345 0.000 0.809 143 E CB -0.043 29.475 29.700 -0.302 0.000 0.749 143 E HN 0.367 nan 8.360 nan 0.000 0.450 144 K N 0.443 120.537 120.400 -0.511 0.000 2.243 144 K HA 0.007 4.327 4.320 -0.001 0.000 0.201 144 K C 2.289 178.598 176.600 -0.486 0.000 1.051 144 K CA 0.935 56.916 56.287 -0.511 0.000 0.970 144 K CB 0.113 32.236 32.500 -0.629 0.000 0.755 144 K HN 0.086 nan 8.250 nan 0.000 0.465 145 S N -0.632 114.701 115.700 -0.612 0.000 2.439 145 S HA 0.040 4.509 4.470 -0.001 0.000 0.224 145 S C 1.563 175.974 174.600 -0.315 0.000 1.029 145 S CA 0.759 58.628 58.200 -0.551 0.000 0.946 145 S CB 0.092 62.783 63.200 -0.847 0.000 0.797 145 S HN 0.362 nan 8.310 nan 0.000 0.504 146 G N 1.308 109.945 108.800 -0.273 0.000 2.148 146 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.254 146 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.254 146 G C 0.049 174.872 174.900 -0.128 0.000 0.981 146 G CA 0.285 45.276 45.100 -0.183 0.000 0.670 146 G HN 0.596 nan 8.290 nan 0.000 0.528 147 I N 1.661 122.165 120.570 -0.109 0.000 2.529 147 I HA 0.178 4.347 4.170 -0.001 0.000 0.284 147 I C -1.412 174.690 176.117 -0.024 0.000 1.082 147 I CA -1.824 59.460 61.300 -0.027 0.000 1.406 147 I CB 0.743 38.779 38.000 0.061 0.000 1.405 147 I HN -0.096 nan 8.210 nan 0.000 0.548 148 P HA -0.027 nan 4.420 nan 0.000 0.266 148 P C 0.380 177.683 177.300 0.004 0.000 1.193 148 P CA 0.014 63.107 63.100 -0.011 0.000 0.770 148 P CB 0.694 32.408 31.700 0.023 0.000 0.836 149 A N 3.688 126.480 122.820 -0.047 0.000 1.948 149 A HA -0.236 4.084 4.320 -0.001 0.000 0.220 149 A C 1.760 179.391 177.584 0.079 0.000 1.177 149 A CA 1.944 53.957 52.037 -0.039 0.000 0.636 149 A CB -1.231 17.707 19.000 -0.104 0.000 0.815 149 A HN 0.761 nan 8.150 nan 0.000 0.449 150 N N -1.391 117.368 118.700 0.100 0.000 2.512 150 N HA -0.094 4.645 4.740 -0.001 0.000 0.183 150 N C 0.556 176.218 175.510 0.253 0.000 1.073 150 N CA 0.845 53.991 53.050 0.159 0.000 0.911 150 N CB -0.057 38.509 38.487 0.131 0.000 0.964 150 N HN 0.243 nan 8.380 nan 0.000 0.447 151 K N 0.680 121.205 120.400 0.209 0.000 2.387 151 K HA 0.282 4.601 4.320 -0.001 0.000 0.203 151 K C -0.404 176.195 176.600 -0.001 0.000 1.030 151 K CA -0.121 56.314 56.287 0.247 0.000 1.099 151 K CB 1.381 33.986 32.500 0.176 0.000 0.863 151 K HN 0.040 nan 8.250 nan 0.000 0.529 152 V N 1.219 121.146 119.914 0.021 0.000 2.686 152 V HA 0.463 4.582 4.120 -0.001 0.000 0.306 152 V C -0.185 175.985 176.094 0.127 0.000 1.065 152 V CA -1.203 61.061 62.300 -0.061 0.000 0.894 152 V CB 1.982 33.868 31.823 0.107 0.000 1.004 152 V HN 0.366 nan 8.190 nan 0.000 0.424 153 C N 1.293 120.564 119.300 -0.049 0.000 3.321 153 C HA 1.006 5.465 4.460 -0.001 0.000 0.329 153 C C 0.149 175.111 174.990 -0.047 0.000 1.394 153 C CA -0.268 58.830 59.018 0.134 0.000 1.291 153 C CB 1.355 29.172 27.740 0.129 0.000 1.606 153 C HN 1.301 nan 8.230 nan 0.000 0.463 154 G N 1.043 109.860 108.800 0.029 0.000 2.452 154 G HA2 0.595 4.554 3.960 -0.001 0.000 0.324 154 G HA3 0.595 4.554 3.960 -0.001 0.000 0.324 154 G C -0.668 174.202 174.900 -0.050 0.000 1.214 154 G CA -0.511 44.551 45.100 -0.063 0.000 0.947 154 G HN 0.950 nan 8.290 nan 0.000 0.478 155 M N 2.672 122.215 119.600 -0.096 0.000 2.194 155 M HA 0.291 4.771 4.480 -0.001 0.000 0.347 155 M C 0.679 176.863 176.300 -0.195 0.000 1.439 155 M CA 0.097 55.339 55.300 -0.096 0.000 1.131 155 M CB 0.537 33.086 32.600 -0.086 0.000 1.733 155 M HN 0.715 nan 8.290 nan 0.000 0.467 156 S N 3.082 118.676 115.700 -0.176 0.000 4.772 156 S HA 0.183 4.652 4.470 -0.001 0.000 0.177 156 S C 1.482 176.025 174.600 -0.095 0.000 1.117 156 S CA 0.279 58.287 58.200 -0.319 0.000 1.250 156 S CB -0.546 62.514 63.200 -0.233 0.000 1.749 156 S HN 0.611 nan 8.310 nan 0.000 0.589 157 G N 2.029 110.827 108.800 -0.003 0.000 2.432 157 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.219 157 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.219 157 G C 1.348 176.280 174.900 0.053 0.000 1.135 157 G CA 1.275 46.403 45.100 0.047 0.000 0.767 157 G HN 0.467 nan 8.290 nan 0.000 0.550 158 V N 0.725 120.661 119.914 0.037 0.000 2.287 158 V HA -0.170 3.949 4.120 -0.001 0.000 0.248 158 V C 2.669 178.792 176.094 0.048 0.000 1.053 158 V CA 1.826 64.153 62.300 0.045 0.000 1.027 158 V CB -0.479 31.369 31.823 0.041 0.000 0.646 158 V HN 0.402 nan 8.190 nan 0.000 0.447 159 L N 0.236 121.478 121.223 0.031 0.000 2.056 159 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 159 L C 2.118 179.038 176.870 0.083 0.000 1.078 159 L CA 2.049 56.919 54.840 0.049 0.000 0.749 159 L CB -0.883 41.194 42.059 0.030 0.000 0.901 159 L HN 0.294 nan 8.230 nan 0.000 0.433 160 D N -0.647 119.812 120.400 0.099 0.000 2.117 160 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 160 D C 2.225 178.595 176.300 0.117 0.000 0.987 160 D CA 1.599 55.660 54.000 0.101 0.000 0.829 160 D CB -0.136 40.723 40.800 0.099 0.000 0.961 160 D HN 0.379 nan 8.370 nan 0.000 0.460 161 S N 0.876 116.652 115.700 0.127 0.000 2.368 161 S HA -0.127 4.342 4.470 -0.001 0.000 0.225 161 S C 2.172 176.863 174.600 0.151 0.000 1.030 161 S CA 1.066 59.371 58.200 0.176 0.000 0.999 161 S CB -0.239 63.041 63.200 0.133 0.000 0.844 161 S HN 0.369 nan 8.310 nan 0.000 0.459 162 A N 2.081 124.962 122.820 0.101 0.000 1.908 162 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 162 A C 2.187 179.822 177.584 0.085 0.000 1.181 162 A CA 1.477 53.558 52.037 0.074 0.000 0.627 162 A CB -0.472 18.561 19.000 0.056 0.000 0.818 162 A HN 0.443 nan 8.150 nan 0.000 0.445 163 R N -2.052 118.512 120.500 0.106 0.000 2.075 163 R HA -0.049 4.290 4.340 -0.001 0.000 0.232 163 R C 2.016 178.423 176.300 0.177 0.000 1.126 163 R CA 1.290 57.456 56.100 0.110 0.000 0.963 163 R CB -0.482 29.873 30.300 0.091 0.000 0.858 163 R HN 0.514 nan 8.270 nan 0.000 0.435 164 F N 2.192 122.146 119.950 0.006 0.000 2.069 164 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 164 F C 2.088 177.884 175.800 -0.006 0.000 1.113 164 F CA 1.570 59.571 58.000 0.001 0.000 1.214 164 F CB -0.399 38.603 39.000 0.004 0.000 0.978 164 F HN -0.159 nan 8.300 nan 0.000 0.474 165 R N -0.949 119.573 120.500 0.037 0.000 2.091 165 R HA -0.223 4.116 4.340 -0.001 0.000 0.238 165 R C 2.540 178.806 176.300 -0.058 0.000 1.136 165 R CA 1.639 57.681 56.100 -0.098 0.000 0.959 165 R CB -1.311 28.955 30.300 -0.055 0.000 0.856 165 R HN 0.470 nan 8.270 nan 0.000 0.437 166 C N 1.281 120.583 119.300 0.004 0.000 2.429 166 C HA -0.046 4.414 4.460 -0.001 0.000 0.277 166 C C 2.167 177.160 174.990 0.005 0.000 1.262 166 C CA 0.819 59.839 59.018 0.002 0.000 1.733 166 C CB -0.954 26.798 27.740 0.020 0.000 2.010 166 C HN 0.460 nan 8.230 nan 0.000 0.483 167 N N 0.935 119.661 118.700 0.043 0.000 2.142 167 N HA -0.065 4.675 4.740 -0.001 0.000 0.186 167 N C 1.593 177.110 175.510 0.012 0.000 1.023 167 N CA 1.064 54.147 53.050 0.054 0.000 0.852 167 N CB -0.656 37.905 38.487 0.123 0.000 0.998 167 N HN 0.327 nan 8.380 nan 0.000 0.424 168 L N 1.612 122.811 121.223 -0.041 0.000 2.012 168 L HA -0.110 4.230 4.340 -0.001 0.000 0.210 168 L C 2.273 179.068 176.870 -0.126 0.000 1.073 168 L CA 1.390 56.153 54.840 -0.129 0.000 0.748 168 L CB -1.420 40.466 42.059 -0.288 0.000 0.891 168 L HN 0.090 nan 8.230 nan 0.000 0.431 169 S N -0.693 114.940 115.700 -0.112 0.000 2.374 169 S HA -0.230 4.240 4.470 -0.001 0.000 0.227 169 S C 2.021 176.580 174.600 -0.068 0.000 1.037 169 S CA 1.411 59.552 58.200 -0.098 0.000 1.024 169 S CB -0.275 62.883 63.200 -0.071 0.000 0.861 169 S HN 0.405 nan 8.310 nan 0.000 0.456 170 R N 1.021 121.495 120.500 -0.043 0.000 2.115 170 R HA 0.100 4.439 4.340 -0.001 0.000 0.230 170 R C 2.543 178.828 176.300 -0.025 0.000 1.111 170 R CA 1.080 57.165 56.100 -0.025 0.000 0.976 170 R CB -0.418 29.877 30.300 -0.009 0.000 0.870 170 R HN 0.417 nan 8.270 nan 0.000 0.445 171 A N 0.802 123.604 122.820 -0.031 0.000 1.872 171 A HA -0.070 4.249 4.320 -0.001 0.000 0.214 171 A C 2.010 179.571 177.584 -0.039 0.000 1.187 171 A CA 1.042 53.064 52.037 -0.026 0.000 0.614 171 A CB -0.335 18.652 19.000 -0.021 0.000 0.826 171 A HN 0.180 nan 8.150 nan 0.000 0.442 172 L N -1.100 120.076 121.223 -0.078 0.000 2.418 172 L HA 0.160 4.500 4.340 -0.001 0.000 0.218 172 L C 1.608 178.447 176.870 -0.051 0.000 1.125 172 L CA 0.583 55.367 54.840 -0.093 0.000 0.835 172 L CB -0.242 41.683 42.059 -0.224 0.000 0.953 172 L HN 0.585 nan 8.230 nan 0.000 0.454 173 G N 1.000 109.774 108.800 -0.044 0.000 2.198 173 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.257 173 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.257 173 G C 0.064 174.947 174.900 -0.028 0.000 1.042 173 G CA 0.318 45.403 45.100 -0.025 0.000 0.791 173 G HN 0.300 nan 8.290 nan 0.000 0.502 174 V N -4.278 115.606 119.914 -0.050 0.000 3.046 174 V HA 0.783 4.902 4.120 -0.001 0.000 0.316 174 V C 0.758 176.822 176.094 -0.049 0.000 1.104 174 V CA -1.814 60.458 62.300 -0.048 0.000 1.006 174 V CB 1.758 33.539 31.823 -0.071 0.000 1.058 174 V HN 0.294 nan 8.190 nan 0.000 0.440 175 K N 2.443 122.820 120.400 -0.037 0.000 2.491 175 K HA 0.130 4.449 4.320 -0.001 0.000 0.279 175 K C -1.695 174.876 176.600 -0.048 0.000 1.026 175 K CA -0.661 55.606 56.287 -0.035 0.000 1.070 175 K CB 1.069 33.554 32.500 -0.024 0.000 0.887 175 K HN 0.582 nan 8.250 nan 0.000 0.481 176 P HA -0.177 nan 4.420 nan 0.000 0.218 176 P C 1.007 178.279 177.300 -0.048 0.000 1.148 176 P CA 1.197 64.266 63.100 -0.051 0.000 0.822 176 P CB 0.165 31.843 31.700 -0.036 0.000 0.784 177 S N -1.576 114.104 115.700 -0.034 0.000 2.507 177 S HA -0.112 4.357 4.470 -0.001 0.000 0.235 177 S C 1.445 176.027 174.600 -0.030 0.000 0.988 177 S CA 1.019 59.204 58.200 -0.026 0.000 0.944 177 S CB -0.992 62.198 63.200 -0.016 0.000 0.762 177 S HN 0.056 nan 8.310 nan 0.000 0.526 178 D N 1.159 121.534 120.400 -0.041 0.000 2.323 178 D HA 0.149 4.789 4.640 -0.001 0.000 0.209 178 D C 0.071 176.330 176.300 -0.069 0.000 0.973 178 D CA 0.238 54.212 54.000 -0.043 0.000 0.874 178 D CB 0.156 40.932 40.800 -0.040 0.000 0.930 178 D HN 0.288 nan 8.370 nan 0.000 0.521 179 V N 1.095 120.953 119.914 -0.093 0.000 2.432 179 V HA 0.152 4.271 4.120 -0.001 0.000 0.271 179 V C 0.470 176.505 176.094 -0.099 0.000 1.046 179 V CA -0.424 61.797 62.300 -0.131 0.000 0.945 179 V CB 1.414 33.130 31.823 -0.178 0.000 0.992 179 V HN -0.076 nan 8.190 nan 0.000 0.471 180 S N 4.212 119.857 115.700 -0.091 0.000 2.422 180 S HA 0.798 5.268 4.470 -0.001 0.000 0.308 180 S C -0.255 174.290 174.600 -0.092 0.000 1.097 180 S CA 0.040 58.204 58.200 -0.060 0.000 1.099 180 S CB 0.609 63.793 63.200 -0.026 0.000 0.976 180 S HN 1.217 nan 8.310 nan 0.000 0.471 181 A N 5.030 127.806 122.820 -0.074 0.000 2.512 181 A HA 0.631 4.950 4.320 -0.001 0.000 0.294 181 A C -0.807 176.842 177.584 0.109 0.000 1.054 181 A CA -0.820 51.163 52.037 -0.089 0.000 0.756 181 A CB 0.614 19.328 19.000 -0.478 0.000 1.293 181 A HN 1.071 nan 8.150 nan 0.000 0.395 182 I N -0.679 120.022 120.570 0.219 0.000 2.846 182 I HA 0.951 5.121 4.170 -0.001 0.000 0.307 182 I C -1.012 175.258 176.117 0.254 0.000 1.053 182 I CA -1.329 60.103 61.300 0.220 0.000 1.050 182 I CB 2.329 40.406 38.000 0.129 0.000 1.239 182 I HN 0.253 nan 8.210 nan 0.000 0.439 183 V N 4.410 124.412 119.914 0.147 0.000 2.531 183 V HA 0.611 4.731 4.120 -0.001 0.000 0.301 183 V C 0.095 176.220 176.094 0.051 0.000 1.034 183 V CA -0.531 61.797 62.300 0.048 0.000 0.865 183 V CB 1.638 33.453 31.823 -0.013 0.000 0.995 183 V HN 0.738 nan 8.190 nan 0.000 0.424 184 V N 1.879 121.821 119.914 0.048 0.000 3.166 184 V HA 1.149 5.268 4.120 -0.001 0.000 0.317 184 V C 0.422 176.558 176.094 0.070 0.000 1.136 184 V CA 0.118 62.464 62.300 0.076 0.000 1.035 184 V CB 1.201 33.083 31.823 0.099 0.000 1.110 184 V HN 1.822 nan 8.190 nan 0.000 0.450 185 G N 0.217 109.055 108.800 0.063 0.000 2.512 185 G HA2 0.338 4.297 3.960 -0.001 0.000 0.210 185 G HA3 0.338 4.297 3.960 -0.001 0.000 0.210 185 G C 0.193 175.034 174.900 -0.098 0.000 1.295 185 G CA -0.063 44.961 45.100 -0.128 0.000 0.934 185 G HN 2.102 nan 8.290 nan 0.000 0.554 186 G N -1.283 107.438 108.800 -0.133 0.000 2.539 186 G HA2 0.516 4.475 3.960 -0.001 0.000 0.258 186 G HA3 0.516 4.475 3.960 -0.001 0.000 0.258 186 G C -0.146 174.753 174.900 -0.002 0.000 1.202 186 G CA 0.476 45.541 45.100 -0.058 0.000 0.851 186 G HN 1.291 nan 8.290 nan 0.000 0.556 187 H N 0.096 119.132 119.070 -0.057 0.000 2.982 187 H HA 0.528 5.084 4.556 -0.001 0.000 0.261 187 H C 0.625 175.917 175.328 -0.061 0.000 1.603 187 H CA 0.644 56.660 56.048 -0.053 0.000 1.398 187 H CB -0.275 29.471 29.762 -0.027 0.000 1.693 187 H HN 0.737 nan 8.280 nan 0.000 0.535 188 G N 2.300 110.938 108.800 -0.270 0.000 2.490 188 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.308 188 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.308 188 G C -0.146 174.597 174.900 -0.262 0.000 1.286 188 G CA -0.538 44.412 45.100 -0.249 0.000 0.825 188 G HN 0.300 nan 8.290 nan 0.000 0.479 189 D N -0.035 120.244 120.400 -0.201 0.000 2.265 189 D HA -0.003 4.636 4.640 -0.001 0.000 0.208 189 D C 1.626 177.755 176.300 -0.285 0.000 0.977 189 D CA 1.200 55.038 54.000 -0.271 0.000 0.871 189 D CB 0.282 41.086 40.800 0.007 0.000 0.925 189 D HN 0.562 nan 8.370 nan 0.000 0.485 190 E N -0.145 119.942 120.200 -0.189 0.000 2.451 190 E HA 0.105 4.454 4.350 -0.001 0.000 0.194 190 E C 0.384 176.890 176.600 -0.157 0.000 1.027 190 E CA -0.310 55.999 56.400 -0.151 0.000 0.914 190 E CB 0.062 29.698 29.700 -0.106 0.000 1.054 190 E HN 0.410 nan 8.360 nan 0.000 0.461 191 M N -0.016 119.470 119.600 -0.190 0.000 2.252 191 M HA 0.144 4.623 4.480 -0.001 0.000 0.329 191 M C -0.317 175.896 176.300 -0.146 0.000 1.101 191 M CA 0.485 55.694 55.300 -0.152 0.000 1.117 191 M CB 0.311 32.819 32.600 -0.154 0.000 1.563 191 M HN -0.179 nan 8.290 nan 0.000 0.445 192 I N 3.378 123.894 120.570 -0.089 0.000 2.412 192 I HA 0.381 4.551 4.170 -0.001 0.000 0.279 192 I C -2.336 173.712 176.117 -0.114 0.000 1.063 192 I CA -1.838 59.418 61.300 -0.072 0.000 1.193 192 I CB 0.673 38.693 38.000 0.033 0.000 1.370 192 I HN 0.471 nan 8.210 nan 0.000 0.479 193 P HA 0.099 nan 4.420 nan 0.000 0.265 193 P C -0.300 176.928 177.300 -0.119 0.000 1.222 193 P CA 0.027 62.829 63.100 -0.497 0.000 0.767 193 P CB 0.369 31.319 31.700 -1.250 0.000 0.801 194 L N 3.637 124.939 121.223 0.132 0.000 2.384 194 L HA 0.073 4.413 4.340 -0.001 0.000 0.258 194 L C 1.876 178.912 176.870 0.277 0.000 1.266 194 L CA -0.071 54.877 54.840 0.179 0.000 1.162 194 L CB -0.624 41.520 42.059 0.140 0.000 1.375 194 L HN 0.435 nan 8.230 nan 0.000 0.420 195 T N -3.389 111.330 114.554 0.275 0.000 2.833 195 T HA -0.202 4.148 4.350 -0.001 0.000 0.269 195 T C 2.015 176.807 174.700 0.153 0.000 1.054 195 T CA 1.375 63.635 62.100 0.268 0.000 1.135 195 T CB -0.158 68.856 68.868 0.244 0.000 0.869 195 T HN 0.620 nan 8.240 nan 0.000 0.466 196 S N 2.336 118.109 115.700 0.122 0.000 2.402 196 S HA -0.130 4.339 4.470 -0.001 0.000 0.233 196 S C 2.029 176.674 174.600 0.076 0.000 1.030 196 S CA 1.285 59.537 58.200 0.088 0.000 1.003 196 S CB -0.856 62.385 63.200 0.069 0.000 0.813 196 S HN 0.828 nan 8.310 nan 0.000 0.477 197 S N -0.049 115.699 115.700 0.081 0.000 2.602 197 S HA 0.438 4.907 4.470 -0.001 0.000 0.240 197 S C 0.069 174.696 174.600 0.045 0.000 0.992 197 S CA -0.634 57.603 58.200 0.061 0.000 0.971 197 S CB -0.009 63.227 63.200 0.061 0.000 0.855 197 S HN 0.226 nan 8.310 nan 0.000 0.481 198 V N 3.771 123.705 119.914 0.035 0.000 2.572 198 V HA 0.432 4.552 4.120 -0.001 0.000 0.291 198 V C 0.738 176.821 176.094 -0.020 0.000 1.039 198 V CA 0.396 62.674 62.300 -0.036 0.000 1.055 198 V CB 0.628 32.382 31.823 -0.115 0.000 0.969 198 V HN 0.727 nan 8.190 nan 0.000 0.482 199 T N 3.405 117.936 114.554 -0.039 0.000 2.900 199 T HA 0.745 5.094 4.350 -0.001 0.000 0.295 199 T C -0.991 173.675 174.700 -0.058 0.000 1.044 199 T CA -0.802 61.296 62.100 -0.003 0.000 0.995 199 T CB 1.908 70.791 68.868 0.026 0.000 1.072 199 T HN 0.265 nan 8.240 nan 0.000 0.473 200 I N 1.837 122.390 120.570 -0.029 0.000 2.439 200 I HA 0.529 4.699 4.170 -0.001 0.000 0.283 200 I C 1.234 177.386 176.117 0.058 0.000 1.023 200 I CA -0.241 60.987 61.300 -0.121 0.000 1.100 200 I CB 0.282 37.966 38.000 -0.527 0.000 1.238 200 I HN 1.244 nan 8.210 nan 0.000 0.445 201 G N 4.543 113.359 108.800 0.026 0.000 2.249 201 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.273 201 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.273 201 G C 1.006 175.948 174.900 0.070 0.000 1.036 201 G CA 0.693 45.828 45.100 0.058 0.000 0.824 201 G HN 1.704 nan 8.290 nan 0.000 0.504 202 G N -1.774 107.060 108.800 0.056 0.000 2.143 202 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.248 202 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.248 202 G C 0.229 175.171 174.900 0.070 0.000 0.991 202 G CA 0.563 45.693 45.100 0.050 0.000 0.689 202 G HN 1.459 nan 8.290 nan 0.000 0.522 203 I N 0.302 120.948 120.570 0.127 0.000 2.465 203 I HA 0.409 4.579 4.170 -0.001 0.000 0.291 203 I C 0.356 176.603 176.117 0.216 0.000 1.014 203 I CA -1.439 59.957 61.300 0.161 0.000 1.093 203 I CB 1.564 39.685 38.000 0.203 0.000 1.267 203 I HN -0.153 nan 8.210 nan 0.000 0.431 204 L N 5.061 126.367 121.223 0.139 0.000 2.525 204 L HA -0.064 4.276 4.340 -0.001 0.000 0.278 204 L C 1.054 178.065 176.870 0.235 0.000 1.218 204 L CA 0.478 55.399 54.840 0.134 0.000 0.878 204 L CB 0.123 42.230 42.059 0.081 0.000 1.127 204 L HN 0.599 nan 8.230 nan 0.000 0.492 205 L N 3.128 124.456 121.223 0.174 0.000 2.127 205 L HA -0.212 4.127 4.340 -0.001 0.000 0.211 205 L C 2.400 179.396 176.870 0.210 0.000 1.089 205 L CA 2.074 57.023 54.840 0.182 0.000 0.757 205 L CB -0.478 41.611 42.059 0.050 0.000 0.899 205 L HN 0.930 nan 8.230 nan 0.000 0.434 206 S N -1.822 113.964 115.700 0.144 0.000 2.419 206 S HA -0.173 4.296 4.470 -0.001 0.000 0.233 206 S C 1.665 176.306 174.600 0.069 0.000 1.016 206 S CA 1.041 59.303 58.200 0.104 0.000 0.974 206 S CB -0.737 62.519 63.200 0.092 0.000 0.786 206 S HN 0.507 nan 8.310 nan 0.000 0.492 207 D N 1.237 121.672 120.400 0.058 0.000 2.144 207 D HA 0.001 4.640 4.640 -0.001 0.000 0.199 207 D C 1.400 177.622 176.300 -0.130 0.000 0.984 207 D CA 0.953 54.911 54.000 -0.069 0.000 0.834 207 D CB -0.484 40.216 40.800 -0.167 0.000 0.955 207 D HN 0.499 nan 8.370 nan 0.000 0.465 208 F N 0.406 120.340 119.950 -0.026 0.000 2.206 208 F HA -0.102 4.424 4.527 -0.001 0.000 0.298 208 F C 2.447 178.217 175.800 -0.050 0.000 1.090 208 F CA 0.351 58.331 58.000 -0.034 0.000 1.323 208 F CB -0.591 38.389 39.000 -0.033 0.000 1.028 208 F HN -0.167 nan 8.300 nan 0.000 0.492 209 V N 0.434 120.410 119.914 0.104 0.000 2.261 209 V HA -0.318 3.801 4.120 -0.001 0.000 0.246 209 V C 2.415 178.484 176.094 -0.042 0.000 1.047 209 V CA 2.256 64.538 62.300 -0.030 0.000 1.015 209 V CB -0.816 30.915 31.823 -0.152 0.000 0.642 209 V HN 0.331 nan 8.190 nan 0.000 0.446 210 E N 0.401 120.582 120.200 -0.032 0.000 2.118 210 E HA -0.261 4.088 4.350 -0.001 0.000 0.195 210 E C 1.996 178.571 176.600 -0.040 0.000 0.992 210 E CA 1.582 57.962 56.400 -0.034 0.000 0.804 210 E CB -0.327 29.355 29.700 -0.030 0.000 0.741 210 E HN 0.543 nan 8.360 nan 0.000 0.458 211 Q N -0.378 119.390 119.800 -0.053 0.000 2.365 211 Q HA 0.163 4.503 4.340 -0.001 0.000 0.203 211 Q C 0.888 176.875 176.000 -0.021 0.000 0.929 211 Q CA 0.717 56.486 55.803 -0.057 0.000 0.948 211 Q CB 0.483 29.151 28.738 -0.116 0.000 1.043 211 Q HN 0.520 nan 8.270 nan 0.000 0.505 212 G N 1.584 110.379 108.800 -0.009 0.000 2.179 212 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.257 212 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.257 212 G C 0.893 175.808 174.900 0.026 0.000 1.010 212 G CA 0.580 45.680 45.100 0.001 0.000 0.736 212 G HN 0.205 nan 8.290 nan 0.000 0.513 213 K N -0.835 119.605 120.400 0.066 0.000 2.356 213 K HA 0.418 4.738 4.320 -0.001 0.000 0.195 213 K C 1.015 177.662 176.600 0.077 0.000 1.037 213 K CA 0.325 56.675 56.287 0.105 0.000 1.014 213 K CB 0.859 33.499 32.500 0.232 0.000 0.815 213 K HN 0.648 nan 8.250 nan 0.000 0.507 214 I N 0.665 121.269 120.570 0.057 0.000 2.841 214 I HA 0.084 4.254 4.170 -0.001 0.000 0.298 214 I C -0.990 175.114 176.117 -0.022 0.000 1.304 214 I CA -0.493 60.818 61.300 0.018 0.000 1.019 214 I CB 2.337 40.342 38.000 0.008 0.000 1.282 214 I HN 0.013 nan 8.210 nan 0.000 0.432 215 T N 1.312 115.852 114.554 -0.023 0.000 2.944 215 T HA 0.404 4.754 4.350 -0.001 0.000 0.284 215 T C 1.011 175.699 174.700 -0.021 0.000 1.010 215 T CA -0.415 61.653 62.100 -0.054 0.000 1.025 215 T CB 1.284 70.151 68.868 -0.002 0.000 1.079 215 T HN 0.571 nan 8.240 nan 0.000 0.516 216 H N 0.994 120.091 119.070 0.045 0.000 2.387 216 H HA -0.036 4.519 4.556 -0.001 0.000 0.299 216 H C 2.602 177.958 175.328 0.046 0.000 1.090 216 H CA 1.999 58.075 56.048 0.048 0.000 1.332 216 H CB -0.485 29.302 29.762 0.042 0.000 1.386 216 H HN 0.794 nan 8.280 nan 0.000 0.516 217 S N 0.629 116.422 115.700 0.155 0.000 2.383 217 S HA -0.154 4.315 4.470 -0.001 0.000 0.227 217 S C 2.032 176.683 174.600 0.085 0.000 1.026 217 S CA 0.862 59.123 58.200 0.101 0.000 0.981 217 S CB -0.232 63.012 63.200 0.073 0.000 0.818 217 S HN 0.435 nan 8.310 nan 0.000 0.472 218 Q N 0.856 120.701 119.800 0.075 0.000 2.084 218 Q HA 0.033 4.372 4.340 -0.001 0.000 0.202 218 Q C 2.212 178.264 176.000 0.088 0.000 0.978 218 Q CA 1.537 57.379 55.803 0.065 0.000 0.844 218 Q CB -0.460 28.304 28.738 0.043 0.000 0.898 218 Q HN 0.574 nan 8.270 nan 0.000 0.426 219 I N 1.145 121.782 120.570 0.112 0.000 2.163 219 I HA -0.310 3.860 4.170 -0.001 0.000 0.243 219 I C 1.793 177.998 176.117 0.146 0.000 1.085 219 I CA 0.888 62.278 61.300 0.150 0.000 1.347 219 I CB -0.300 37.815 38.000 0.192 0.000 1.044 219 I HN 0.221 nan 8.210 nan 0.000 0.408 220 N N 0.414 119.186 118.700 0.121 0.000 2.166 220 N HA -0.213 4.527 4.740 -0.001 0.000 0.186 220 N C 1.824 177.381 175.510 0.078 0.000 1.019 220 N CA 1.110 54.212 53.050 0.087 0.000 0.856 220 N CB -0.290 38.240 38.487 0.072 0.000 0.993 220 N HN 0.326 nan 8.380 nan 0.000 0.426 221 E N 0.881 121.130 120.200 0.082 0.000 2.208 221 E HA 0.052 4.402 4.350 -0.001 0.000 0.193 221 E C 1.850 178.502 176.600 0.087 0.000 0.988 221 E CA 0.543 56.989 56.400 0.077 0.000 0.828 221 E CB -0.198 29.541 29.700 0.065 0.000 0.763 221 E HN 0.351 nan 8.360 nan 0.000 0.478 222 I N -0.097 120.537 120.570 0.107 0.000 2.353 222 I HA -0.175 3.994 4.170 -0.001 0.000 0.248 222 I C 2.078 178.264 176.117 0.115 0.000 1.119 222 I CA 0.612 61.997 61.300 0.141 0.000 1.417 222 I CB -0.092 38.028 38.000 0.200 0.000 1.078 222 I HN 0.142 nan 8.210 nan 0.000 0.421 223 I N 0.667 121.275 120.570 0.064 0.000 2.226 223 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 223 I C 2.352 178.419 176.117 -0.085 0.000 1.100 223 I CA 1.557 62.803 61.300 -0.090 0.000 1.374 223 I CB -0.244 37.707 38.000 -0.081 0.000 1.057 223 I HN 0.135 nan 8.210 nan 0.000 0.413 224 K N 0.657 121.068 120.400 0.020 0.000 2.097 224 K HA -0.130 4.190 4.320 -0.001 0.000 0.205 224 K C 2.102 178.796 176.600 0.157 0.000 1.050 224 K CA 1.065 57.420 56.287 0.114 0.000 0.938 224 K CB -0.051 32.560 32.500 0.185 0.000 0.718 224 K HN 0.154 nan 8.250 nan 0.000 0.442 225 K N 0.077 120.542 120.400 0.108 0.000 2.097 225 K HA -0.088 4.231 4.320 -0.001 0.000 0.206 225 K C 1.999 178.633 176.600 0.058 0.000 1.049 225 K CA 1.574 57.923 56.287 0.103 0.000 0.933 225 K CB -0.008 32.545 32.500 0.088 0.000 0.717 225 K HN 0.144 nan 8.250 nan 0.000 0.442 226 T N 0.755 115.310 114.554 0.002 0.000 2.701 226 T HA -0.108 4.242 4.350 -0.001 0.000 0.263 226 T C 1.968 176.583 174.700 -0.142 0.000 1.040 226 T CA 1.274 63.344 62.100 -0.050 0.000 1.147 226 T CB -0.261 68.529 68.868 -0.129 0.000 0.865 226 T HN 0.288 nan 8.240 nan 0.000 0.426 227 A N 1.062 123.722 122.820 -0.267 0.000 1.908 227 A HA -0.029 4.290 4.320 -0.001 0.000 0.218 227 A C 1.484 178.712 177.584 -0.592 0.000 1.181 227 A CA 1.460 53.187 52.037 -0.517 0.000 0.627 227 A CB -0.765 17.782 19.000 -0.754 0.000 0.818 227 A HN 0.521 nan 8.150 nan 0.000 0.445 228 F N -0.439 119.480 119.950 -0.051 0.000 2.647 228 F HA 0.311 4.837 4.527 -0.002 0.000 0.300 228 F C 2.037 177.822 175.800 -0.024 0.000 1.106 228 F CA -0.286 57.688 58.000 -0.042 0.000 1.313 228 F CB -0.325 38.656 39.000 -0.033 0.000 1.007 228 F HN 0.200 nan 8.300 nan 0.000 0.536 229 G N 0.511 109.360 108.800 0.082 0.000 2.418 229 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 229 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 229 G C 2.007 176.948 174.900 0.068 0.000 1.158 229 G CA 0.912 46.055 45.100 0.072 0.000 0.771 229 G HN 0.482 nan 8.290 nan 0.000 0.545 230 G N 0.942 109.773 108.800 0.051 0.000 2.459 230 G HA2 0.000 3.960 3.960 -0.001 0.000 0.217 230 G HA3 0.000 3.960 3.960 -0.001 0.000 0.217 230 G C 1.822 176.761 174.900 0.065 0.000 1.183 230 G CA 1.441 46.574 45.100 0.056 0.000 0.776 230 G HN 0.593 nan 8.290 nan 0.000 0.552 231 G N 0.293 109.142 108.800 0.081 0.000 2.440 231 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.218 231 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.218 231 G C 1.525 176.465 174.900 0.067 0.000 1.154 231 G CA 1.262 46.411 45.100 0.082 0.000 0.767 231 G HN 0.546 nan 8.290 nan 0.000 0.552 232 E N 0.041 120.289 120.200 0.080 0.000 2.049 232 E HA -0.167 4.182 4.350 -0.001 0.000 0.198 232 E C 2.488 179.118 176.600 0.051 0.000 1.007 232 E CA 1.163 57.599 56.400 0.059 0.000 0.809 232 E CB -0.221 29.520 29.700 0.068 0.000 0.749 232 E HN 0.513 nan 8.360 nan 0.000 0.450 233 I N 0.259 120.863 120.570 0.057 0.000 2.163 233 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 233 I C 2.435 178.588 176.117 0.061 0.000 1.085 233 I CA 0.793 62.128 61.300 0.059 0.000 1.347 233 I CB -0.220 37.818 38.000 0.063 0.000 1.044 233 I HN 0.077 nan 8.210 nan 0.000 0.408 234 V N 0.658 120.607 119.914 0.059 0.000 2.282 234 V HA -0.302 3.818 4.120 -0.001 0.000 0.249 234 V C 2.499 178.617 176.094 0.040 0.000 1.057 234 V CA 1.950 64.281 62.300 0.052 0.000 1.032 234 V CB -0.652 31.198 31.823 0.046 0.000 0.645 234 V HN 0.437 nan 8.190 nan 0.000 0.447 235 E N -0.295 119.925 120.200 0.033 0.000 2.153 235 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 235 E C 2.167 178.781 176.600 0.025 0.000 0.988 235 E CA 1.101 57.514 56.400 0.022 0.000 0.811 235 E CB -0.197 29.510 29.700 0.012 0.000 0.746 235 E HN 0.538 nan 8.360 nan 0.000 0.466 236 L N 0.039 121.282 121.223 0.033 0.000 2.095 236 L HA -0.070 4.269 4.340 -0.001 0.000 0.204 236 L C 2.446 179.341 176.870 0.041 0.000 1.080 236 L CA 0.633 55.494 54.840 0.034 0.000 0.759 236 L CB -0.192 41.889 42.059 0.037 0.000 0.914 236 L HN 0.069 nan 8.230 nan 0.000 0.439 237 L N -1.231 120.023 121.223 0.053 0.000 2.209 237 L HA -0.052 4.288 4.340 -0.001 0.000 0.207 237 L C 1.591 178.489 176.870 0.047 0.000 1.094 237 L CA 0.503 55.381 54.840 0.062 0.000 0.790 237 L CB -0.196 41.918 42.059 0.091 0.000 0.932 237 L HN 0.212 nan 8.230 nan 0.000 0.447 238 K N -1.339 119.084 120.400 0.039 0.000 6.035 238 K HA -0.308 4.012 4.320 -0.001 0.000 0.451 238 K C 1.430 178.044 176.600 0.024 0.000 0.399 238 K CA 2.055 58.358 56.287 0.027 0.000 1.899 238 K CB -1.724 30.789 32.500 0.021 0.000 0.814 238 K HN 0.498 nan 8.250 nan 0.000 0.694 239 T N -1.447 113.122 114.554 0.025 0.000 3.069 239 T HA 0.391 4.740 4.350 -0.001 0.000 0.252 239 T C 0.546 175.254 174.700 0.015 0.000 1.053 239 T CA 0.393 62.502 62.100 0.015 0.000 0.964 239 T CB 0.992 69.866 68.868 0.010 0.000 1.005 239 T HN 0.485 nan 8.240 nan 0.000 0.532 240 G N 0.563 109.384 108.800 0.036 0.000 2.708 240 G HA2 0.591 4.551 3.960 -0.001 0.000 0.289 240 G HA3 0.591 4.551 3.960 -0.001 0.000 0.289 240 G C -0.943 174.004 174.900 0.078 0.000 1.416 240 G CA -0.381 44.746 45.100 0.046 0.000 0.829 240 G HN 0.486 nan 8.290 nan 0.000 0.480 241 S N -1.046 114.714 115.700 0.099 0.000 2.798 241 S HA 0.828 5.297 4.470 -0.001 0.000 0.312 241 S C 0.380 175.108 174.600 0.214 0.000 1.122 241 S CA -0.042 58.233 58.200 0.125 0.000 0.949 241 S CB 1.309 64.564 63.200 0.091 0.000 1.235 241 S HN 1.912 nan 8.310 nan 0.000 0.552 242 A N 0.450 123.363 122.820 0.155 0.000 2.511 242 A HA 0.520 4.839 4.320 -0.001 0.000 0.242 242 A C 0.217 177.904 177.584 0.170 0.000 1.069 242 A CA -0.210 51.894 52.037 0.112 0.000 0.763 242 A CB -0.910 18.130 19.000 0.068 0.000 1.001 242 A HN 1.390 nan 8.150 nan 0.000 0.498 243 F N -0.681 119.225 119.950 -0.074 0.000 2.815 243 F HA 0.268 4.794 4.527 -0.001 0.000 0.328 243 F C 1.069 176.778 175.800 -0.152 0.000 0.982 243 F CA -0.283 57.626 58.000 -0.151 0.000 1.154 243 F CB -0.253 38.601 39.000 -0.242 0.000 0.980 243 F HN 0.422 nan 8.300 nan 0.000 0.603 244 Y N 2.085 122.139 120.300 -0.409 0.000 2.109 244 Y HA 0.122 4.672 4.550 0.000 0.000 0.285 244 Y C 2.828 178.675 175.900 -0.087 0.000 1.131 244 Y CA 1.845 59.808 58.100 -0.229 0.000 1.121 244 Y CB -1.105 37.162 38.460 -0.322 0.000 0.987 244 Y HN 0.207 nan 8.280 nan 0.000 0.495 245 A N -0.054 122.815 122.820 0.083 0.000 1.898 245 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 245 A C -0.186 177.430 177.584 0.052 0.000 1.181 245 A CA 1.312 53.385 52.037 0.060 0.000 0.620 245 A CB -1.818 17.209 19.000 0.045 0.000 0.819 245 A HN 0.284 nan 8.150 nan 0.000 0.442 246 P HA -0.161 nan 4.420 nan 0.000 0.215 246 P C 1.764 179.090 177.300 0.043 0.000 1.153 246 P CA 2.069 65.194 63.100 0.042 0.000 0.853 246 P CB -0.114 31.619 31.700 0.055 0.000 0.788 247 A N 0.034 122.891 122.820 0.061 0.000 1.877 247 A HA -0.110 4.210 4.320 -0.001 0.000 0.216 247 A C 2.354 179.977 177.584 0.066 0.000 1.186 247 A CA 2.217 54.294 52.037 0.067 0.000 0.620 247 A CB -1.640 17.414 19.000 0.090 0.000 0.822 247 A HN 0.193 nan 8.150 nan 0.000 0.443 248 A N -0.601 122.262 122.820 0.072 0.000 1.972 248 A HA -0.036 4.283 4.320 -0.001 0.000 0.219 248 A C 2.401 180.018 177.584 0.054 0.000 1.169 248 A CA 2.003 54.078 52.037 0.064 0.000 0.635 248 A CB -0.716 18.321 19.000 0.062 0.000 0.810 248 A HN 0.459 nan 8.150 nan 0.000 0.446 249 S N 0.011 115.739 115.700 0.046 0.000 2.368 249 S HA 0.012 4.481 4.470 -0.001 0.000 0.224 249 S C 2.338 176.962 174.600 0.041 0.000 1.029 249 S CA 1.030 59.253 58.200 0.040 0.000 0.988 249 S CB -0.485 62.730 63.200 0.025 0.000 0.838 249 S HN 0.796 nan 8.310 nan 0.000 0.462 250 A N 1.434 124.274 122.820 0.034 0.000 1.865 250 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 250 A C 2.349 179.971 177.584 0.063 0.000 1.191 250 A CA 1.786 53.844 52.037 0.035 0.000 0.623 250 A CB -1.109 17.904 19.000 0.022 0.000 0.826 250 A HN 0.337 nan 8.150 nan 0.000 0.444 251 V N -0.181 119.772 119.914 0.065 0.000 2.407 251 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 251 V C 3.035 179.178 176.094 0.082 0.000 1.055 251 V CA 1.924 64.269 62.300 0.075 0.000 1.049 251 V CB -1.214 30.649 31.823 0.068 0.000 0.662 251 V HN 0.647 nan 8.190 nan 0.000 0.455 252 A N -0.489 122.375 122.820 0.073 0.000 1.902 252 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 252 A C 2.220 179.861 177.584 0.095 0.000 1.181 252 A CA 2.311 54.392 52.037 0.073 0.000 0.623 252 A CB -0.444 18.593 19.000 0.061 0.000 0.818 252 A HN 0.519 nan 8.150 nan 0.000 0.443 253 M N -0.547 119.121 119.600 0.114 0.000 2.099 253 M HA -0.087 4.392 4.480 -0.001 0.000 0.262 253 M C 2.568 179.007 176.300 0.232 0.000 1.067 253 M CA 1.450 56.852 55.300 0.171 0.000 1.124 253 M CB -0.468 32.237 32.600 0.176 0.000 1.353 253 M HN 0.430 nan 8.290 nan 0.000 0.410 254 A N -0.052 122.897 122.820 0.214 0.000 1.908 254 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 254 A C 2.067 179.773 177.584 0.203 0.000 1.181 254 A CA 2.073 54.258 52.037 0.245 0.000 0.627 254 A CB -0.973 18.137 19.000 0.183 0.000 0.818 254 A HN 0.607 nan 8.150 nan 0.000 0.445 255 Q N -0.707 119.174 119.800 0.136 0.000 2.096 255 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 255 Q C 2.168 178.210 176.000 0.069 0.000 0.982 255 Q CA 1.645 57.504 55.803 0.093 0.000 0.850 255 Q CB -0.337 28.442 28.738 0.070 0.000 0.901 255 Q HN 0.636 nan 8.270 nan 0.000 0.422 256 A N -0.309 122.556 122.820 0.075 0.000 1.930 256 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 256 A C 1.821 179.399 177.584 -0.010 0.000 1.175 256 A CA 1.288 53.345 52.037 0.034 0.000 0.627 256 A CB -0.854 18.177 19.000 0.050 0.000 0.815 256 A HN 0.672 nan 8.150 nan 0.000 0.443 257 Y N 0.367 120.589 120.300 -0.130 0.000 2.184 257 Y HA -0.071 4.478 4.550 -0.001 0.000 0.290 257 Y C 1.907 177.723 175.900 -0.140 0.000 1.129 257 Y CA 1.797 59.733 58.100 -0.273 0.000 1.144 257 Y CB -0.259 37.884 38.460 -0.528 0.000 0.995 257 Y HN 0.186 nan 8.280 nan 0.000 0.513 258 L N 0.029 121.259 121.223 0.011 0.000 2.201 258 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 258 L C 1.515 178.327 176.870 -0.097 0.000 1.105 258 L CA 1.121 55.942 54.840 -0.031 0.000 0.775 258 L CB -0.313 41.808 42.059 0.103 0.000 0.913 258 L HN 0.063 nan 8.230 nan 0.000 0.440 259 K N -0.591 119.764 120.400 -0.076 0.000 2.397 259 K HA 0.065 4.384 4.320 -0.001 0.000 0.202 259 K C -0.016 176.530 176.600 -0.089 0.000 1.022 259 K CA -0.043 56.206 56.287 -0.062 0.000 1.141 259 K CB -0.228 32.259 32.500 -0.022 0.000 0.857 259 K HN -0.003 nan 8.250 nan 0.000 0.514 260 D N 1.468 121.776 120.400 -0.153 0.000 2.692 260 D HA -0.170 4.469 4.640 -0.001 0.000 0.233 260 D C 0.625 176.873 176.300 -0.085 0.000 1.172 260 D CA 0.931 54.840 54.000 -0.152 0.000 0.636 260 D CB -0.890 39.823 40.800 -0.145 0.000 1.028 260 D HN 0.262 nan 8.370 nan 0.000 0.419 261 S N -0.048 115.615 115.700 -0.061 0.000 2.528 261 S HA -0.059 4.410 4.470 -0.001 0.000 0.219 261 S C 0.840 175.429 174.600 -0.018 0.000 0.985 261 S CA 0.411 58.593 58.200 -0.030 0.000 0.914 261 S CB 0.240 63.433 63.200 -0.012 0.000 0.776 261 S HN 0.290 nan 8.310 nan 0.000 0.526 262 K N 1.101 121.488 120.400 -0.022 0.000 3.125 262 K HA -0.115 4.204 4.320 -0.001 0.000 0.268 262 K C -0.124 176.483 176.600 0.010 0.000 1.078 262 K CA 0.770 57.053 56.287 -0.006 0.000 0.775 262 K CB -2.776 29.720 32.500 -0.007 0.000 1.253 262 K HN 0.523 nan 8.250 nan 0.000 0.486 263 S N 0.240 115.950 115.700 0.018 0.000 2.548 263 S HA 0.328 4.797 4.470 -0.001 0.000 0.277 263 S C 0.405 175.031 174.600 0.044 0.000 1.315 263 S CA -0.626 57.592 58.200 0.031 0.000 1.050 263 S CB 0.821 64.044 63.200 0.038 0.000 0.918 263 S HN 0.170 nan 8.310 nan 0.000 0.497 264 V N 7.360 127.300 119.914 0.044 0.000 2.368 264 V HA 0.419 4.539 4.120 -0.001 0.000 0.266 264 V C -0.113 176.018 176.094 0.061 0.000 1.045 264 V CA -0.148 62.184 62.300 0.054 0.000 0.899 264 V CB -0.072 31.780 31.823 0.049 0.000 1.006 264 V HN 0.705 nan 8.190 nan 0.000 0.470 265 L N 4.911 126.179 121.223 0.074 0.000 2.422 265 L HA 0.559 4.898 4.340 -0.001 0.000 0.264 265 L C -0.554 176.366 176.870 0.083 0.000 0.984 265 L CA -0.948 53.938 54.840 0.077 0.000 0.819 265 L CB 2.571 44.680 42.059 0.084 0.000 1.330 265 L HN 0.267 nan 8.230 nan 0.000 0.410 266 V N 1.562 121.522 119.914 0.077 0.000 2.405 266 V HA 0.218 4.337 4.120 -0.001 0.000 0.264 266 V C -0.189 175.948 176.094 0.071 0.000 1.048 266 V CA -0.118 62.227 62.300 0.074 0.000 0.966 266 V CB 0.355 32.219 31.823 0.069 0.000 1.015 266 V HN 0.753 nan 8.190 nan 0.000 0.477 267 C N 3.144 122.494 119.300 0.085 0.000 2.712 267 C HA 0.520 4.979 4.460 -0.001 0.000 0.308 267 C C 0.712 175.771 174.990 0.114 0.000 1.201 267 C CA -0.846 58.228 59.018 0.092 0.000 1.554 267 C CB 1.803 29.617 27.740 0.122 0.000 2.117 267 C HN 0.769 nan 8.230 nan 0.000 0.480 268 S N 1.619 117.396 115.700 0.129 0.000 2.466 268 S HA 0.402 4.871 4.470 -0.001 0.000 0.286 268 S C -0.093 174.733 174.600 0.377 0.000 1.221 268 S CA 0.431 58.761 58.200 0.217 0.000 1.091 268 S CB -0.150 63.169 63.200 0.200 0.000 0.956 268 S HN 0.903 nan 8.310 nan 0.000 0.501 269 T N 4.442 119.149 114.554 0.255 0.000 2.909 269 T HA 0.375 4.725 4.350 -0.001 0.000 0.299 269 T C -1.397 173.111 174.700 -0.320 0.000 1.073 269 T CA -0.605 61.539 62.100 0.073 0.000 0.999 269 T CB 0.847 69.769 68.868 0.091 0.000 1.098 269 T HN 0.595 nan 8.240 nan 0.000 0.477 270 Y N 5.085 124.845 120.300 -0.900 0.000 2.531 270 Y HA 0.529 5.079 4.550 -0.001 0.000 0.347 270 Y C -0.610 175.099 175.900 -0.319 0.000 1.024 270 Y CA -0.346 57.191 58.100 -0.939 0.000 1.306 270 Y CB 0.081 37.903 38.460 -1.064 0.000 1.149 270 Y HN 0.484 nan 8.280 nan 0.000 0.527 271 L N 6.222 127.144 121.223 -0.501 0.000 2.295 271 L HA 0.389 4.728 4.340 -0.001 0.000 0.285 271 L C 0.297 176.947 176.870 -0.367 0.000 1.035 271 L CA -0.627 54.050 54.840 -0.272 0.000 0.806 271 L CB 1.564 43.576 42.059 -0.079 0.000 1.214 271 L HN 0.676 nan 8.230 nan 0.000 0.426 272 T N -1.875 112.570 114.554 -0.182 0.000 3.416 272 T HA 0.517 4.867 4.350 -0.001 0.000 0.245 272 T C 0.762 175.438 174.700 -0.040 0.000 1.081 272 T CA 0.096 62.124 62.100 -0.119 0.000 1.190 272 T CB 0.710 69.564 68.868 -0.024 0.000 1.068 272 T HN 0.974 nan 8.240 nan 0.000 0.580 273 G N 1.083 109.867 108.800 -0.026 0.000 2.480 273 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.193 273 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.193 273 G C -0.108 174.800 174.900 0.014 0.000 1.004 273 G CA -0.772 44.328 45.100 -0.000 0.000 0.696 273 G HN 0.620 nan 8.290 nan 0.000 0.478 274 Q N -0.580 119.239 119.800 0.033 0.000 2.352 274 Q HA 0.594 4.934 4.340 -0.001 0.000 0.260 274 Q C 0.391 176.498 176.000 0.178 0.000 0.976 274 Q CA -0.112 55.719 55.803 0.047 0.000 0.881 274 Q CB 0.118 28.919 28.738 0.104 0.000 1.235 274 Q HN 0.523 nan 8.270 nan 0.000 0.419 275 Y N 0.376 120.666 120.300 -0.017 0.000 4.079 275 Y HA -0.398 4.151 4.550 -0.001 0.000 0.223 275 Y C -0.150 175.783 175.900 0.055 0.000 1.155 275 Y CA 0.702 58.784 58.100 -0.030 0.000 1.805 275 Y CB -2.446 35.999 38.460 -0.025 0.000 1.571 275 Y HN 0.938 nan 8.280 nan 0.000 0.654 276 N N -2.220 116.550 118.700 0.117 0.000 2.721 276 N HA -0.162 4.577 4.740 -0.001 0.000 0.249 276 N C -1.077 174.510 175.510 0.128 0.000 1.072 276 N CA 0.689 53.798 53.050 0.098 0.000 0.710 276 N CB -0.745 37.791 38.487 0.082 0.000 0.993 276 N HN 0.217 nan 8.380 nan 0.000 0.547 277 V N 0.505 120.503 119.914 0.141 0.000 2.495 277 V HA 0.425 4.544 4.120 -0.001 0.000 0.298 277 V C -0.011 176.090 176.094 0.013 0.000 1.031 277 V CA -0.645 61.712 62.300 0.095 0.000 0.871 277 V CB 2.016 33.922 31.823 0.137 0.000 0.988 277 V HN 0.228 nan 8.190 nan 0.000 0.432 278 N N 3.824 122.513 118.700 -0.019 0.000 2.354 278 N HA 0.458 5.198 4.740 -0.001 0.000 0.287 278 N C -0.210 175.245 175.510 -0.092 0.000 1.016 278 N CA -0.628 52.388 53.050 -0.058 0.000 0.871 278 N CB 1.047 39.525 38.487 -0.014 0.000 1.299 278 N HN 0.647 nan 8.380 nan 0.000 0.482 279 N N 0.726 119.291 118.700 -0.225 0.000 2.740 279 N HA -0.201 4.539 4.740 -0.001 0.000 0.248 279 N C -1.512 173.980 175.510 -0.030 0.000 1.062 279 N CA 0.764 53.684 53.050 -0.218 0.000 0.704 279 N CB -0.733 37.809 38.487 0.092 0.000 0.968 279 N HN 0.355 nan 8.380 nan 0.000 0.547 280 L N -0.333 120.758 121.223 -0.220 0.000 2.465 280 L HA 0.581 4.920 4.340 -0.001 0.000 0.257 280 L C -0.787 176.109 176.870 0.043 0.000 0.988 280 L CA -0.578 54.319 54.840 0.095 0.000 0.827 280 L CB 1.417 43.486 42.059 0.017 0.000 1.397 280 L HN -0.015 nan 8.230 nan 0.000 0.410 281 F N 2.860 122.945 119.950 0.226 0.000 2.420 281 F HA 0.638 5.164 4.527 -0.001 0.000 0.352 281 F C 0.146 175.986 175.800 0.068 0.000 1.108 281 F CA -0.133 57.974 58.000 0.179 0.000 1.162 281 F CB 1.536 40.679 39.000 0.238 0.000 1.118 281 F HN 0.167 nan 8.300 nan 0.000 0.510 282 V N 3.035 123.046 119.914 0.161 0.000 3.012 282 V HA 0.734 4.853 4.120 -0.001 0.000 0.307 282 V C -0.229 175.905 176.094 0.066 0.000 1.166 282 V CA -0.753 61.586 62.300 0.064 0.000 0.974 282 V CB 2.017 33.808 31.823 -0.053 0.000 1.040 282 V HN 0.787 nan 8.190 nan 0.000 0.428 283 G N 4.885 113.713 108.800 0.047 0.000 2.363 283 G HA2 0.496 4.456 3.960 -0.001 0.000 0.285 283 G HA3 0.496 4.456 3.960 -0.001 0.000 0.285 283 G C -0.306 174.609 174.900 0.026 0.000 1.084 283 G CA 0.669 45.799 45.100 0.051 0.000 1.216 283 G HN 1.595 nan 8.290 nan 0.000 0.429 284 V N 0.488 120.409 119.914 0.012 0.000 3.078 284 V HA 0.806 4.925 4.120 -0.001 0.000 0.311 284 V C -2.625 173.498 176.094 0.048 0.000 1.138 284 V CA -3.052 59.217 62.300 -0.051 0.000 1.007 284 V CB 2.555 34.262 31.823 -0.194 0.000 1.045 284 V HN 0.417 nan 8.190 nan 0.000 0.432 285 P HA 0.292 nan 4.420 nan 0.000 0.267 285 P C -0.397 176.973 177.300 0.117 0.000 1.205 285 P CA 0.315 63.476 63.100 0.101 0.000 0.765 285 P CB 1.074 32.839 31.700 0.108 0.000 0.828 286 V N 1.402 121.380 119.914 0.106 0.000 3.102 286 V HA 0.601 4.720 4.120 -0.001 0.000 0.312 286 V C -0.490 175.659 176.094 0.091 0.000 1.135 286 V CA -1.157 61.207 62.300 0.107 0.000 1.022 286 V CB 2.151 34.048 31.823 0.124 0.000 1.056 286 V HN 0.174 nan 8.190 nan 0.000 0.436 287 V N 3.072 123.034 119.914 0.081 0.000 2.370 287 V HA 0.517 4.636 4.120 -0.001 0.000 0.279 287 V C -0.059 176.073 176.094 0.063 0.000 1.029 287 V CA -0.237 62.101 62.300 0.062 0.000 0.870 287 V CB 1.156 33.005 31.823 0.044 0.000 0.984 287 V HN 0.726 nan 8.190 nan 0.000 0.451 288 I N 4.005 124.607 120.570 0.054 0.000 2.412 288 I HA 0.816 4.986 4.170 -0.001 0.000 0.296 288 I C 0.708 176.812 176.117 -0.023 0.000 0.987 288 I CA 0.009 61.329 61.300 0.032 0.000 1.180 288 I CB 1.882 39.921 38.000 0.066 0.000 1.340 288 I HN 0.777 nan 8.210 nan 0.000 0.455 289 G N 4.021 112.777 108.800 -0.072 0.000 2.682 289 G HA2 0.231 4.191 3.960 -0.001 0.000 0.303 289 G HA3 0.231 4.191 3.960 -0.001 0.000 0.303 289 G C 0.046 174.788 174.900 -0.263 0.000 1.341 289 G CA -0.601 44.421 45.100 -0.131 0.000 0.784 289 G HN 0.657 nan 8.290 nan 0.000 0.497 290 K N -0.787 119.418 120.400 -0.325 0.000 2.519 290 K HA 0.005 4.324 4.320 -0.001 0.000 0.196 290 K C 0.494 176.929 176.600 -0.274 0.000 1.041 290 K CA 1.111 57.093 56.287 -0.508 0.000 0.954 290 K CB 0.052 32.357 32.500 -0.326 0.000 0.774 290 K HN 0.180 nan 8.250 nan 0.000 0.480 291 N N 0.875 119.518 118.700 -0.095 0.000 2.251 291 N HA 0.104 4.843 4.740 -0.001 0.000 0.217 291 N C 0.598 176.182 175.510 0.123 0.000 1.124 291 N CA 0.783 53.855 53.050 0.037 0.000 0.843 291 N CB 1.069 39.568 38.487 0.021 0.000 1.024 291 N HN 0.516 nan 8.380 nan 0.000 0.501 292 G N 1.258 110.140 108.800 0.136 0.000 2.509 292 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.256 292 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.256 292 G C -0.320 174.647 174.900 0.111 0.000 1.152 292 G CA -0.478 44.671 45.100 0.081 0.000 0.951 292 G HN 0.150 nan 8.290 nan 0.000 0.559 293 I N 2.679 123.393 120.570 0.241 0.000 2.347 293 I HA 0.209 4.378 4.170 -0.001 0.000 0.294 293 I C 1.305 177.494 176.117 0.120 0.000 1.090 293 I CA 0.554 61.966 61.300 0.186 0.000 1.314 293 I CB 0.430 38.552 38.000 0.204 0.000 1.423 293 I HN 0.705 nan 8.210 nan 0.000 0.503 294 E N 2.808 123.058 120.200 0.084 0.000 2.364 294 E HA 0.021 4.370 4.350 -0.001 0.000 0.196 294 E C -0.177 176.455 176.600 0.054 0.000 0.990 294 E CA 0.351 56.785 56.400 0.058 0.000 0.886 294 E CB 0.591 30.310 29.700 0.032 0.000 0.866 294 E HN 0.577 nan 8.360 nan 0.000 0.493 295 D N -0.794 119.644 120.400 0.063 0.000 2.654 295 D HA 0.182 4.821 4.640 -0.001 0.000 0.231 295 D C -1.657 174.688 176.300 0.075 0.000 1.239 295 D CA -0.533 53.502 54.000 0.058 0.000 0.790 295 D CB 2.289 43.115 40.800 0.043 0.000 1.480 295 D HN -0.277 nan 8.370 nan 0.000 0.442 296 V N 2.273 122.232 119.914 0.075 0.000 2.384 296 V HA 0.453 4.573 4.120 -0.001 0.000 0.287 296 V C 0.056 176.206 176.094 0.093 0.000 1.020 296 V CA -0.756 61.608 62.300 0.107 0.000 0.850 296 V CB 1.540 33.437 31.823 0.124 0.000 0.987 296 V HN 0.433 nan 8.190 nan 0.000 0.436 297 V N 5.798 125.783 119.914 0.118 0.000 2.509 297 V HA 0.404 4.524 4.120 -0.001 0.000 0.284 297 V C 0.079 176.236 176.094 0.106 0.000 1.047 297 V CA -0.590 61.761 62.300 0.085 0.000 0.952 297 V CB 1.605 33.477 31.823 0.083 0.000 0.988 297 V HN 0.552 nan 8.190 nan 0.000 0.469 298 I N 5.005 125.560 120.570 -0.024 0.000 2.304 298 I HA 0.273 4.443 4.170 -0.001 0.000 0.291 298 I C 0.162 176.251 176.117 -0.047 0.000 1.018 298 I CA -0.258 60.934 61.300 -0.179 0.000 1.260 298 I CB 1.160 38.966 38.000 -0.323 0.000 1.390 298 I HN 0.267 nan 8.210 nan 0.000 0.475 299 V N 7.086 127.044 119.914 0.075 0.000 2.546 299 V HA 0.165 4.284 4.120 -0.001 0.000 0.284 299 V C 0.939 177.032 176.094 -0.002 0.000 1.050 299 V CA -0.732 61.610 62.300 0.069 0.000 0.981 299 V CB 0.846 32.746 31.823 0.127 0.000 0.990 299 V HN 0.641 nan 8.190 nan 0.000 0.474 300 N N 4.769 123.462 118.700 -0.012 0.000 2.402 300 N HA 0.247 4.987 4.740 -0.001 0.000 0.259 300 N C -0.775 174.731 175.510 -0.007 0.000 1.167 300 N CA -0.260 52.775 53.050 -0.025 0.000 0.949 300 N CB 0.466 38.942 38.487 -0.018 0.000 1.212 300 N HN 0.482 nan 8.380 nan 0.000 0.493 301 L N 1.839 123.050 121.223 -0.019 0.000 2.326 301 L HA 0.188 4.527 4.340 -0.001 0.000 0.278 301 L C 1.264 178.134 176.870 -0.001 0.000 1.092 301 L CA -0.631 54.204 54.840 -0.009 0.000 0.810 301 L CB 0.928 42.964 42.059 -0.038 0.000 1.153 301 L HN 0.440 nan 8.230 nan 0.000 0.439 302 S N 0.447 116.155 115.700 0.013 0.000 2.580 302 S HA -0.007 4.462 4.470 -0.001 0.000 0.266 302 S C 0.743 175.353 174.600 0.016 0.000 1.354 302 S CA -0.487 57.722 58.200 0.015 0.000 1.008 302 S CB 0.787 64.000 63.200 0.021 0.000 0.898 302 S HN 0.655 nan 8.310 nan 0.000 0.555 303 D N 0.882 121.291 120.400 0.015 0.000 2.123 303 D HA -0.093 4.546 4.640 -0.001 0.000 0.196 303 D C 1.384 177.699 176.300 0.025 0.000 0.992 303 D CA 1.534 55.544 54.000 0.018 0.000 0.833 303 D CB -0.511 40.297 40.800 0.014 0.000 0.954 303 D HN 0.692 nan 8.370 nan 0.000 0.455 304 D N 0.376 120.789 120.400 0.023 0.000 2.117 304 D HA -0.111 4.528 4.640 -0.001 0.000 0.197 304 D C 1.967 178.291 176.300 0.039 0.000 0.987 304 D CA 0.874 54.889 54.000 0.025 0.000 0.829 304 D CB -0.014 40.796 40.800 0.016 0.000 0.961 304 D HN 0.314 nan 8.370 nan 0.000 0.460 305 E N 0.029 120.254 120.200 0.042 0.000 2.072 305 E HA -0.112 4.238 4.350 -0.001 0.000 0.190 305 E C 1.938 178.596 176.600 0.097 0.000 0.982 305 E CA 0.626 57.062 56.400 0.060 0.000 0.803 305 E CB 0.087 29.814 29.700 0.045 0.000 0.755 305 E HN 0.131 nan 8.360 nan 0.000 0.453 306 K N 0.291 120.734 120.400 0.072 0.000 2.152 306 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 306 K C 2.328 179.019 176.600 0.151 0.000 1.048 306 K CA 1.169 57.516 56.287 0.101 0.000 0.933 306 K CB -0.087 32.445 32.500 0.054 0.000 0.721 306 K HN -0.067 nan 8.250 nan 0.000 0.447 307 S N 0.519 116.278 115.700 0.097 0.000 2.345 307 S HA -0.039 4.431 4.470 -0.001 0.000 0.219 307 S C 1.806 176.452 174.600 0.077 0.000 1.031 307 S CA 0.879 59.124 58.200 0.076 0.000 0.984 307 S CB -0.166 63.061 63.200 0.045 0.000 0.874 307 S HN 0.195 nan 8.310 nan 0.000 0.451 308 L N 0.189 121.455 121.223 0.073 0.000 2.081 308 L HA -0.110 4.230 4.340 -0.001 0.000 0.212 308 L C 2.265 179.173 176.870 0.065 0.000 1.080 308 L CA 1.647 56.517 54.840 0.050 0.000 0.754 308 L CB -0.622 41.460 42.059 0.039 0.000 0.893 308 L HN 0.348 nan 8.230 nan 0.000 0.433 309 F N 0.458 120.398 119.950 -0.017 0.000 2.102 309 F HA -0.237 4.289 4.527 -0.001 0.000 0.298 309 F C 2.646 178.437 175.800 -0.015 0.000 1.105 309 F CA 1.831 59.818 58.000 -0.021 0.000 1.239 309 F CB -0.182 38.816 39.000 -0.003 0.000 0.991 309 F HN -0.050 nan 8.300 nan 0.000 0.474 310 S N 0.415 116.204 115.700 0.149 0.000 2.359 310 S HA -0.242 4.227 4.470 -0.001 0.000 0.224 310 S C 1.878 176.451 174.600 -0.046 0.000 1.035 310 S CA 1.695 59.925 58.200 0.050 0.000 1.018 310 S CB -0.427 62.826 63.200 0.088 0.000 0.876 310 S HN 0.363 nan 8.310 nan 0.000 0.448 311 K N 1.047 121.428 120.400 -0.031 0.000 2.063 311 K HA -0.088 4.231 4.320 -0.001 0.000 0.208 311 K C 2.564 179.104 176.600 -0.100 0.000 1.048 311 K CA 1.401 57.658 56.287 -0.051 0.000 0.928 311 K CB -0.334 32.148 32.500 -0.029 0.000 0.713 311 K HN 0.265 nan 8.250 nan 0.000 0.442 312 S N 0.464 116.071 115.700 -0.156 0.000 2.356 312 S HA -0.112 4.357 4.470 -0.001 0.000 0.223 312 S C 2.008 176.460 174.600 -0.247 0.000 1.032 312 S CA 1.158 59.230 58.200 -0.213 0.000 1.005 312 S CB -0.162 62.867 63.200 -0.283 0.000 0.867 312 S HN 0.091 nan 8.310 nan 0.000 0.449 313 V N 1.996 121.707 119.914 -0.339 0.000 2.343 313 V HA -0.134 3.985 4.120 -0.001 0.000 0.247 313 V C 2.578 178.582 176.094 -0.151 0.000 1.051 313 V CA 2.005 64.136 62.300 -0.282 0.000 1.036 313 V CB -0.792 30.844 31.823 -0.311 0.000 0.654 313 V HN 0.525 nan 8.190 nan 0.000 0.451 314 E N 0.113 120.244 120.200 -0.115 0.000 2.070 314 E HA -0.243 4.106 4.350 -0.001 0.000 0.197 314 E C 2.468 179.023 176.600 -0.076 0.000 1.004 314 E CA 1.821 58.175 56.400 -0.075 0.000 0.805 314 E CB -0.200 29.468 29.700 -0.055 0.000 0.744 314 E HN 0.528 nan 8.360 nan 0.000 0.451 315 S N 0.252 115.901 115.700 -0.085 0.000 2.399 315 S HA -0.109 4.360 4.470 -0.001 0.000 0.231 315 S C 1.937 176.490 174.600 -0.079 0.000 1.022 315 S CA 0.654 58.809 58.200 -0.075 0.000 0.983 315 S CB -0.096 63.059 63.200 -0.075 0.000 0.803 315 S HN 0.217 nan 8.310 nan 0.000 0.480 316 I N 1.115 121.628 120.570 -0.094 0.000 2.202 316 I HA -0.209 3.961 4.170 -0.001 0.000 0.242 316 I C 2.640 178.699 176.117 -0.096 0.000 1.091 316 I CA 1.076 62.324 61.300 -0.086 0.000 1.368 316 I CB -0.463 37.487 38.000 -0.083 0.000 1.058 316 I HN 0.279 nan 8.210 nan 0.000 0.410 317 Q N 0.946 120.690 119.800 -0.094 0.000 2.077 317 Q HA -0.263 4.076 4.340 -0.001 0.000 0.206 317 Q C 2.006 177.953 176.000 -0.088 0.000 0.989 317 Q CA 2.219 57.967 55.803 -0.092 0.000 0.853 317 Q CB -0.313 28.385 28.738 -0.067 0.000 0.907 317 Q HN 0.561 nan 8.270 nan 0.000 0.418 318 N N -0.024 118.633 118.700 -0.071 0.000 2.061 318 N HA -0.190 4.550 4.740 -0.001 0.000 0.193 318 N C 1.816 177.285 175.510 -0.068 0.000 1.030 318 N CA 0.895 53.909 53.050 -0.060 0.000 0.856 318 N CB -0.118 38.339 38.487 -0.050 0.000 1.023 318 N HN 0.184 nan 8.380 nan 0.000 0.424 319 L N 0.626 121.802 121.223 -0.077 0.000 2.056 319 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 319 L C 2.184 178.991 176.870 -0.106 0.000 1.078 319 L CA 0.839 55.631 54.840 -0.080 0.000 0.749 319 L CB -0.215 41.801 42.059 -0.071 0.000 0.901 319 L HN 0.077 nan 8.230 nan 0.000 0.433 320 V N -0.610 119.213 119.914 -0.153 0.000 2.515 320 V HA -0.257 3.862 4.120 -0.001 0.000 0.250 320 V C 2.342 178.338 176.094 -0.163 0.000 1.058 320 V CA 1.410 63.559 62.300 -0.250 0.000 1.064 320 V CB -0.348 31.193 31.823 -0.471 0.000 0.675 320 V HN 0.505 nan 8.190 nan 0.000 0.461 321 Q N -0.555 119.180 119.800 -0.108 0.000 2.083 321 Q HA -0.193 4.147 4.340 -0.001 0.000 0.198 321 Q C 2.046 178.020 176.000 -0.043 0.000 0.969 321 Q CA 1.584 57.353 55.803 -0.057 0.000 0.838 321 Q CB -0.198 28.512 28.738 -0.045 0.000 0.900 321 Q HN 0.591 nan 8.270 nan 0.000 0.436 322 D N 0.956 121.324 120.400 -0.054 0.000 2.149 322 D HA -0.159 4.480 4.640 -0.001 0.000 0.198 322 D C 1.898 178.163 176.300 -0.057 0.000 0.990 322 D CA 0.809 54.779 54.000 -0.051 0.000 0.839 322 D CB -0.191 40.575 40.800 -0.056 0.000 0.948 322 D HN 0.182 nan 8.370 nan 0.000 0.460 323 L N 0.479 121.658 121.223 -0.073 0.000 2.012 323 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 323 L C 2.274 179.138 176.870 -0.011 0.000 1.073 323 L CA 1.447 56.236 54.840 -0.085 0.000 0.748 323 L CB -0.159 41.864 42.059 -0.060 0.000 0.891 323 L HN 0.025 nan 8.230 nan 0.000 0.431 324 K N -0.442 119.975 120.400 0.029 0.000 2.147 324 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 324 K C 1.332 177.958 176.600 0.044 0.000 1.049 324 K CA 1.412 57.742 56.287 0.071 0.000 0.936 324 K CB -0.088 32.451 32.500 0.065 0.000 0.722 324 K HN 0.313 nan 8.250 nan 0.000 0.446 325 S N 0.631 116.339 115.700 0.013 0.000 2.704 325 S HA 0.280 4.750 4.470 -0.001 0.000 0.241 325 S C 0.136 174.734 174.600 -0.003 0.000 1.264 325 S CA -0.652 57.552 58.200 0.007 0.000 1.236 325 S CB -0.356 62.843 63.200 -0.002 0.000 0.928 325 S HN 0.031 nan 8.310 nan 0.000 0.492 326 L N 0.000 121.223 121.223 0.001 0.000 2.949 326 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 326 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 326 L CB 0.000 42.029 42.059 -0.049 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502