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 2e2k_1_E DATA FIRST_RESID 13 DATA SEQUENCE GFLVAAIQFP VPIVNSRKDI DHNIESIIRT LHATKAGYPG VELIIFPEYS DATA SEQUENCE TQGLNTAKWL SEEFLLDVPG KETELYAKAC KEAKVYGVFS IMERNPDSNK DATA SEQUENCE NPYNTAIIID PQGEIILKYR KLFPWNPIEP WYPGDLGMPV CEGPGGSKLA DATA SEQUENCE VCISHDGMIP ELAREAAYKG CNVYIRISGY STQVNDQWIL TNRSNAWHNL DATA SEQUENCE MYTVSVNLAG YDNVFYYFGE GQICNFDGTT LVQGHRNPWE IVTGEIYPKM DATA SEQUENCE ADNARLSWGL ENNIYNLGHR XXXXXXGGEH DAGLTXIKDL AAGKYKLPWE DATA SEQUENCE DHMKIKDGSI YGYPTTGGRF GK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 13 G C 0.000 175.027 174.900 0.212 0.000 0.946 13 G CA 0.000 45.234 45.100 0.223 0.000 0.502 14 F N -1.200 118.697 119.950 -0.089 0.000 2.664 14 F HA 0.891 5.418 4.527 -0.000 0.000 0.317 14 F C -1.445 174.261 175.800 -0.157 0.000 1.108 14 F CA -1.465 56.474 58.000 -0.102 0.000 0.957 14 F CB 1.823 40.750 39.000 -0.122 0.000 1.365 14 F HN 0.578 nan 8.300 nan 0.000 0.475 15 L N 2.625 123.815 121.223 -0.054 0.000 2.317 15 L HA 0.814 5.154 4.340 -0.000 0.000 0.281 15 L C -1.305 175.523 176.870 -0.071 0.000 1.024 15 L CA -0.775 53.960 54.840 -0.175 0.000 0.810 15 L CB 1.611 43.635 42.059 -0.059 0.000 1.240 15 L HN 0.766 nan 8.230 nan 0.000 0.427 16 V N 4.784 124.569 119.914 -0.215 0.000 2.815 16 V HA 0.953 5.073 4.120 -0.000 0.000 0.314 16 V C -0.619 175.348 176.094 -0.211 0.000 1.064 16 V CA -0.038 62.191 62.300 -0.119 0.000 0.952 16 V CB 1.857 33.611 31.823 -0.114 0.000 1.020 16 V HN 1.056 nan 8.190 nan 0.000 0.439 17 A N 4.691 127.388 122.820 -0.205 0.000 2.374 17 A HA 0.958 5.277 4.320 -0.000 0.000 0.305 17 A C -0.551 176.880 177.584 -0.254 0.000 1.053 17 A CA -0.111 51.756 52.037 -0.282 0.000 0.726 17 A CB 1.647 20.448 19.000 -0.332 0.000 1.229 17 A HN 1.790 nan 8.150 nan 0.000 0.431 18 A N 2.411 125.096 122.820 -0.224 0.000 2.319 18 A HA 0.718 5.038 4.320 -0.000 0.000 0.310 18 A C -0.932 176.546 177.584 -0.178 0.000 1.152 18 A CA -0.347 51.567 52.037 -0.205 0.000 0.783 18 A CB 0.295 19.226 19.000 -0.114 0.000 1.184 18 A HN 0.692 nan 8.150 nan 0.000 0.474 19 I N 1.547 121.970 120.570 -0.245 0.000 2.321 19 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 19 I C 0.507 176.614 176.117 -0.017 0.000 0.998 19 I CA 0.157 61.385 61.300 -0.120 0.000 1.227 19 I CB 1.673 39.574 38.000 -0.165 0.000 1.368 19 I HN 0.667 nan 8.210 nan 0.000 0.466 20 Q N 5.432 125.243 119.800 0.019 0.000 3.004 20 Q HA 0.151 4.491 4.340 -0.000 0.000 0.256 20 Q C -0.547 175.427 176.000 -0.042 0.000 1.387 20 Q CA -0.236 55.573 55.803 0.010 0.000 0.962 20 Q CB -0.117 28.623 28.738 0.003 0.000 1.676 20 Q HN 0.503 nan 8.270 nan 0.000 0.568 21 F N 4.203 124.059 119.950 -0.158 0.000 2.529 21 F HA 0.172 4.699 4.527 -0.000 0.000 0.365 21 F C -2.036 173.519 175.800 -0.407 0.000 1.102 21 F CA -2.199 55.613 58.000 -0.315 0.000 1.271 21 F CB 0.737 39.695 39.000 -0.071 0.000 1.120 21 F HN 0.273 nan 8.300 nan 0.000 0.579 22 P HA 0.203 nan 4.420 nan 0.000 0.297 22 P C -1.334 175.336 177.300 -1.049 0.000 1.331 22 P CA -0.276 62.165 63.100 -1.097 0.000 0.803 22 P CB 1.542 32.415 31.700 -1.379 0.000 0.929 23 V N 6.915 126.642 119.914 -0.312 0.000 2.348 23 V HA 0.247 4.367 4.120 -0.000 0.000 0.270 23 V C -1.814 174.317 176.094 0.063 0.000 1.037 23 V CA -1.867 60.421 62.300 -0.020 0.000 0.872 23 V CB 0.745 32.716 31.823 0.246 0.000 1.002 23 V HN 0.485 nan 8.190 nan 0.000 0.464 24 P HA 0.096 nan 4.420 nan 0.000 0.273 24 P C -0.254 177.196 177.300 0.251 0.000 1.258 24 P CA -0.306 62.929 63.100 0.225 0.000 0.802 24 P CB 0.433 32.198 31.700 0.109 0.000 1.040 25 I N -0.233 120.476 120.570 0.232 0.000 2.529 25 I HA 0.041 4.211 4.170 -0.000 0.000 0.284 25 I C -0.123 176.096 176.117 0.169 0.000 1.082 25 I CA 0.152 61.569 61.300 0.196 0.000 1.406 25 I CB 0.145 38.239 38.000 0.157 0.000 1.405 25 I HN -0.058 nan 8.210 nan 0.000 0.548 26 V N 7.295 127.329 119.914 0.200 0.000 2.347 26 V HA 0.389 4.509 4.120 -0.000 0.000 0.280 26 V C 0.565 176.844 176.094 0.309 0.000 1.021 26 V CA -0.505 61.908 62.300 0.189 0.000 0.847 26 V CB 1.030 32.952 31.823 0.165 0.000 0.990 26 V HN 0.727 nan 8.190 nan 0.000 0.444 27 N N 2.136 120.981 118.700 0.242 0.000 2.210 27 N HA 0.123 4.863 4.740 -0.000 0.000 0.203 27 N C 0.403 176.128 175.510 0.358 0.000 1.175 27 N CA 0.381 53.621 53.050 0.317 0.000 0.894 27 N CB 1.306 39.894 38.487 0.168 0.000 1.041 27 N HN 0.768 nan 8.380 nan 0.000 0.506 28 S N -1.003 114.788 115.700 0.152 0.000 2.672 28 S HA 0.424 4.894 4.470 -0.000 0.000 0.271 28 S C 0.507 175.005 174.600 -0.170 0.000 1.171 28 S CA -0.665 57.580 58.200 0.075 0.000 0.817 28 S CB 2.634 65.883 63.200 0.082 0.000 1.150 28 S HN -0.100 nan 8.310 nan 0.000 0.478 29 R N 1.363 121.805 120.500 -0.096 0.000 2.120 29 R HA 0.086 4.426 4.340 -0.000 0.000 0.234 29 R C 1.990 178.246 176.300 -0.073 0.000 1.123 29 R CA 2.112 58.141 56.100 -0.119 0.000 0.975 29 R CB -0.775 29.503 30.300 -0.037 0.000 0.866 29 R HN 0.743 nan 8.270 nan 0.000 0.446 30 K N 0.049 120.433 120.400 -0.028 0.000 2.074 30 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 30 K C 0.994 177.607 176.600 0.021 0.000 1.048 30 K CA 2.094 58.383 56.287 0.003 0.000 0.926 30 K CB -0.197 32.312 32.500 0.014 0.000 0.713 30 K HN 0.200 nan 8.250 nan 0.000 0.444 31 D N 0.634 121.032 120.400 -0.004 0.000 2.144 31 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 31 D C 1.918 178.253 176.300 0.058 0.000 0.978 31 D CA 0.952 54.970 54.000 0.031 0.000 0.833 31 D CB -0.107 40.699 40.800 0.009 0.000 0.961 31 D HN 0.318 nan 8.370 nan 0.000 0.470 32 I N 1.140 121.683 120.570 -0.044 0.000 2.226 32 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 32 I C 1.752 177.867 176.117 -0.003 0.000 1.100 32 I CA 1.018 62.291 61.300 -0.044 0.000 1.374 32 I CB -0.140 37.776 38.000 -0.139 0.000 1.057 32 I HN -0.116 nan 8.210 nan 0.000 0.413 33 D N -0.265 120.131 120.400 -0.006 0.000 2.144 33 D HA -0.232 4.408 4.640 -0.000 0.000 0.199 33 D C 2.011 178.336 176.300 0.041 0.000 0.984 33 D CA 1.232 55.228 54.000 -0.007 0.000 0.834 33 D CB -0.486 40.310 40.800 -0.007 0.000 0.955 33 D HN 0.458 nan 8.370 nan 0.000 0.465 34 H N 1.139 120.214 119.070 0.010 0.000 2.357 34 H HA -0.057 4.498 4.556 -0.000 0.000 0.301 34 H C 1.480 176.859 175.328 0.086 0.000 1.082 34 H CA 1.092 57.168 56.048 0.047 0.000 1.342 34 H CB 0.325 30.119 29.762 0.054 0.000 1.389 34 H HN -0.002 nan 8.280 nan 0.000 0.511 35 N N 0.894 119.682 118.700 0.146 0.000 2.120 35 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 35 N C 2.329 177.860 175.510 0.035 0.000 1.024 35 N CA 1.078 54.215 53.050 0.146 0.000 0.852 35 N CB -0.346 38.253 38.487 0.187 0.000 1.003 35 N HN 0.426 nan 8.380 nan 0.000 0.424 36 I N 1.502 122.075 120.570 0.005 0.000 2.163 36 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 36 I C 2.015 178.123 176.117 -0.015 0.000 1.085 36 I CA 1.153 62.442 61.300 -0.018 0.000 1.347 36 I CB -0.107 37.783 38.000 -0.183 0.000 1.044 36 I HN 0.046 nan 8.210 nan 0.000 0.408 37 E N 0.011 120.180 120.200 -0.051 0.000 2.152 37 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 37 E C 2.269 178.863 176.600 -0.011 0.000 0.983 37 E CA 1.234 57.613 56.400 -0.036 0.000 0.818 37 E CB -0.377 29.292 29.700 -0.051 0.000 0.758 37 E HN 0.356 nan 8.360 nan 0.000 0.467 38 S N 0.512 116.188 115.700 -0.040 0.000 2.368 38 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 38 S C 2.077 176.787 174.600 0.183 0.000 1.029 38 S CA 0.526 58.785 58.200 0.099 0.000 0.988 38 S CB -0.122 63.176 63.200 0.164 0.000 0.838 38 S HN 0.157 nan 8.310 nan 0.000 0.462 39 I N 0.995 121.538 120.570 -0.045 0.000 2.226 39 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 39 I C 2.159 178.155 176.117 -0.202 0.000 1.100 39 I CA 1.196 62.240 61.300 -0.426 0.000 1.374 39 I CB -0.313 37.185 38.000 -0.836 0.000 1.057 39 I HN 0.339 nan 8.210 nan 0.000 0.413 40 I N 0.417 120.972 120.570 -0.024 0.000 2.179 40 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 40 I C 2.813 178.990 176.117 0.101 0.000 1.088 40 I CA 1.209 62.531 61.300 0.036 0.000 1.357 40 I CB -0.454 37.600 38.000 0.090 0.000 1.051 40 I HN 0.227 nan 8.210 nan 0.000 0.409 41 R N 0.795 121.388 120.500 0.156 0.000 2.103 41 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 41 R C 2.100 178.532 176.300 0.221 0.000 1.142 41 R CA 2.315 58.532 56.100 0.196 0.000 0.960 41 R CB -0.532 29.853 30.300 0.143 0.000 0.858 41 R HN 0.270 nan 8.270 nan 0.000 0.439 42 T N 1.897 116.623 114.554 0.286 0.000 2.821 42 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 42 T C 1.816 176.726 174.700 0.351 0.000 1.046 42 T CA 1.290 63.632 62.100 0.402 0.000 1.139 42 T CB -0.207 69.091 68.868 0.717 0.000 0.871 42 T HN 0.272 nan 8.240 nan 0.000 0.454 43 L N 0.355 121.769 121.223 0.318 0.000 2.046 43 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 43 L C 2.656 179.567 176.870 0.068 0.000 1.077 43 L CA 1.629 56.586 54.840 0.195 0.000 0.747 43 L CB -0.308 41.818 42.059 0.112 0.000 0.896 43 L HN 0.302 nan 8.230 nan 0.000 0.432 44 H N -0.489 118.683 119.070 0.171 0.000 2.423 44 H HA 0.016 4.572 4.556 -0.000 0.000 0.297 44 H C 2.197 177.586 175.328 0.103 0.000 1.075 44 H CA 1.185 57.304 56.048 0.118 0.000 1.342 44 H CB -0.193 29.623 29.762 0.089 0.000 1.395 44 H HN 0.533 nan 8.280 nan 0.000 0.530 45 A N 0.340 123.291 122.820 0.219 0.000 1.968 45 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 45 A C 2.516 180.184 177.584 0.139 0.000 1.169 45 A CA 1.620 53.743 52.037 0.142 0.000 0.638 45 A CB -0.553 18.512 19.000 0.108 0.000 0.812 45 A HN 0.332 nan 8.150 nan 0.000 0.446 46 T N -0.344 114.317 114.554 0.180 0.000 2.857 46 T HA -0.078 4.271 4.350 -0.000 0.000 0.266 46 T C 2.034 176.880 174.700 0.244 0.000 1.048 46 T CA 1.690 63.929 62.100 0.231 0.000 1.139 46 T CB -0.099 68.871 68.868 0.170 0.000 0.874 46 T HN 0.481 nan 8.240 nan 0.000 0.455 47 K N 1.949 122.456 120.400 0.178 0.000 2.097 47 K HA 0.173 4.493 4.320 -0.000 0.000 0.205 47 K C 2.164 178.842 176.600 0.130 0.000 1.050 47 K CA 1.258 57.641 56.287 0.160 0.000 0.938 47 K CB -0.640 31.952 32.500 0.153 0.000 0.718 47 K HN 0.235 nan 8.250 nan 0.000 0.442 48 A N -0.157 122.728 122.820 0.108 0.000 1.929 48 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 48 A C 2.372 179.956 177.584 0.000 0.000 1.176 48 A CA 1.593 53.663 52.037 0.056 0.000 0.628 48 A CB -1.101 17.929 19.000 0.049 0.000 0.816 48 A HN 0.455 nan 8.150 nan 0.000 0.444 49 G N -1.825 106.957 108.800 -0.029 0.000 2.403 49 G HA2 0.042 4.002 3.960 -0.000 0.000 0.216 49 G HA3 0.042 4.002 3.960 -0.000 0.000 0.216 49 G C 0.365 175.036 174.900 -0.381 0.000 1.154 49 G CA 0.573 45.537 45.100 -0.227 0.000 0.784 49 G HN 0.491 nan 8.290 nan 0.000 0.538 50 Y N 0.971 121.286 120.300 0.025 0.000 2.915 50 Y HA 0.324 4.874 4.550 -0.000 0.000 0.350 50 Y C -1.529 174.388 175.900 0.029 0.000 1.061 50 Y CA -2.431 55.681 58.100 0.021 0.000 1.179 50 Y CB 1.865 40.332 38.460 0.012 0.000 1.180 50 Y HN 0.051 nan 8.280 nan 0.000 0.605 51 P HA -0.127 nan 4.420 nan 0.000 0.223 51 P C 1.358 178.718 177.300 0.101 0.000 1.144 51 P CA 1.370 64.526 63.100 0.093 0.000 0.783 51 P CB 0.378 32.111 31.700 0.056 0.000 0.771 52 G N -0.306 108.564 108.800 0.117 0.000 2.939 52 G HA2 0.029 3.989 3.960 -0.000 0.000 0.210 52 G HA3 0.029 3.989 3.960 -0.000 0.000 0.210 52 G C 0.374 175.337 174.900 0.104 0.000 1.160 52 G CA -0.054 45.107 45.100 0.101 0.000 0.770 52 G HN 0.259 nan 8.290 nan 0.000 0.543 53 V N 0.736 120.719 119.914 0.115 0.000 2.673 53 V HA 0.158 4.278 4.120 -0.000 0.000 0.303 53 V C 0.724 176.882 176.094 0.106 0.000 1.046 53 V CA 0.624 62.975 62.300 0.085 0.000 1.126 53 V CB 1.126 32.977 31.823 0.047 0.000 0.934 53 V HN 0.520 nan 8.190 nan 0.000 0.487 54 E N 4.440 124.720 120.200 0.134 0.000 2.485 54 E HA 0.214 4.564 4.350 -0.000 0.000 0.213 54 E C -0.661 176.030 176.600 0.152 0.000 0.923 54 E CA -0.264 56.231 56.400 0.158 0.000 1.054 54 E CB 1.094 30.892 29.700 0.164 0.000 1.077 54 E HN 0.451 nan 8.360 nan 0.000 0.509 55 L N 1.834 123.119 121.223 0.104 0.000 2.372 55 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 55 L C -1.429 175.416 176.870 -0.040 0.000 0.989 55 L CA -0.466 54.394 54.840 0.034 0.000 0.841 55 L CB 1.193 43.258 42.059 0.009 0.000 1.225 55 L HN -0.098 nan 8.230 nan 0.000 0.414 56 I N 6.273 126.787 120.570 -0.094 0.000 2.378 56 I HA 0.447 4.617 4.170 -0.000 0.000 0.291 56 I C -0.616 175.290 176.117 -0.351 0.000 0.992 56 I CA -0.482 60.684 61.300 -0.223 0.000 1.154 56 I CB 1.669 39.562 38.000 -0.178 0.000 1.315 56 I HN 0.494 nan 8.210 nan 0.000 0.448 57 I N 6.159 126.463 120.570 -0.444 0.000 2.406 57 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 57 I C -0.887 174.894 176.117 -0.559 0.000 0.999 57 I CA -0.415 60.643 61.300 -0.404 0.000 1.124 57 I CB 1.449 39.305 38.000 -0.241 0.000 1.289 57 I HN 0.310 nan 8.210 nan 0.000 0.441 58 F N 6.623 126.374 119.950 -0.331 0.000 2.492 58 F HA 0.574 5.101 4.527 -0.000 0.000 0.327 58 F C -2.173 173.506 175.800 -0.202 0.000 1.079 58 F CA -2.187 55.642 58.000 -0.284 0.000 0.967 58 F CB 1.362 40.103 39.000 -0.432 0.000 1.169 58 F HN 0.209 nan 8.300 nan 0.000 0.472 59 P HA 0.093 nan 4.420 nan 0.000 0.277 59 P C -0.833 176.468 177.300 0.001 0.000 1.271 59 P CA -0.688 62.431 63.100 0.032 0.000 0.795 59 P CB 0.518 32.263 31.700 0.075 0.000 1.101 60 E N -0.090 120.078 120.200 -0.053 0.000 2.413 60 E HA -0.070 4.280 4.350 -0.000 0.000 0.263 60 E C -0.454 176.125 176.600 -0.035 0.000 1.015 60 E CA 0.046 56.335 56.400 -0.185 0.000 0.916 60 E CB -0.154 29.347 29.700 -0.331 0.000 0.947 60 E HN 0.384 nan 8.360 nan 0.000 0.440 61 Y N 0.556 120.885 120.300 0.047 0.000 4.798 61 Y HA -0.311 4.239 4.550 -0.000 0.000 0.237 61 Y C 1.642 177.625 175.900 0.138 0.000 1.017 61 Y CA 1.014 59.186 58.100 0.120 0.000 2.010 61 Y CB -2.510 36.065 38.460 0.193 0.000 1.582 61 Y HN 0.589 nan 8.280 nan 0.000 0.621 62 S N -2.930 112.881 115.700 0.184 0.000 2.481 62 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 62 S C 1.656 176.294 174.600 0.063 0.000 0.996 62 S CA 1.316 59.593 58.200 0.128 0.000 0.942 62 S CB -0.116 63.008 63.200 -0.127 0.000 0.768 62 S HN 0.520 nan 8.310 nan 0.000 0.520 63 T N 1.574 116.181 114.554 0.088 0.000 3.010 63 T HA 0.158 4.508 4.350 -0.000 0.000 0.252 63 T C 1.516 176.295 174.700 0.132 0.000 1.047 63 T CA 0.770 62.930 62.100 0.101 0.000 1.140 63 T CB -0.077 68.863 68.868 0.120 0.000 0.885 63 T HN 0.467 nan 8.240 nan 0.000 0.464 64 Q N -0.359 119.560 119.800 0.198 0.000 2.164 64 Q HA 0.448 4.788 4.340 -0.000 0.000 0.226 64 Q C 0.941 177.129 176.000 0.313 0.000 0.813 64 Q CA 0.056 55.984 55.803 0.209 0.000 0.978 64 Q CB 1.534 30.422 28.738 0.248 0.000 1.149 64 Q HN 0.486 nan 8.270 nan 0.000 0.489 65 G N 1.048 110.056 108.800 0.346 0.000 2.698 65 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.233 65 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.233 65 G C -0.490 174.561 174.900 0.250 0.000 1.352 65 G CA -0.441 44.844 45.100 0.308 0.000 0.879 65 G HN 0.146 nan 8.290 nan 0.000 0.567 66 L N 0.686 121.961 121.223 0.086 0.000 3.083 66 L HA 0.356 4.696 4.340 -0.000 0.000 0.286 66 L C 0.553 177.226 176.870 -0.328 0.000 1.307 66 L CA -0.412 54.317 54.840 -0.185 0.000 0.897 66 L CB 0.927 42.775 42.059 -0.351 0.000 1.306 66 L HN 0.561 nan 8.230 nan 0.000 0.569 67 N N 0.982 119.618 118.700 -0.106 0.000 2.434 67 N HA -0.033 4.707 4.740 -0.000 0.000 0.273 67 N C 1.386 176.493 175.510 -0.671 0.000 1.210 67 N CA 0.505 53.425 53.050 -0.217 0.000 0.992 67 N CB 0.971 39.493 38.487 0.058 0.000 1.355 67 N HN 0.437 nan 8.380 nan 0.000 0.495 68 T N 0.118 114.074 114.554 -0.997 0.000 3.051 68 T HA -0.016 4.334 4.350 -0.000 0.000 0.269 68 T C 1.450 175.752 174.700 -0.664 0.000 1.127 68 T CA 0.856 62.072 62.100 -1.475 0.000 1.107 68 T CB 0.056 68.333 68.868 -0.986 0.000 0.898 68 T HN 0.343 nan 8.240 nan 0.000 0.517 69 A N 1.155 123.726 122.820 -0.414 0.000 2.132 69 A HA 0.309 4.629 4.320 -0.000 0.000 0.213 69 A C 2.117 179.581 177.584 -0.200 0.000 1.154 69 A CA 0.241 52.146 52.037 -0.220 0.000 0.753 69 A CB 0.024 18.922 19.000 -0.170 0.000 0.826 69 A HN 0.500 nan 8.150 nan 0.000 0.469 70 K N -1.239 118.955 120.400 -0.344 0.000 2.477 70 K HA 0.055 4.375 4.320 -0.000 0.000 0.208 70 K C 1.058 177.347 176.600 -0.518 0.000 1.117 70 K CA 0.141 56.084 56.287 -0.574 0.000 1.039 70 K CB 0.262 32.089 32.500 -1.121 0.000 0.937 70 K HN 0.719 nan 8.250 nan 0.000 0.570 71 W N 0.746 121.864 121.300 -0.303 0.000 2.825 71 W HA 0.076 4.736 4.660 -0.000 0.000 0.243 71 W C 0.642 177.248 176.519 0.145 0.000 1.293 71 W CA 0.090 57.483 57.345 0.079 0.000 1.403 71 W CB -0.940 28.686 29.460 0.276 0.000 1.134 71 W HN -0.100 nan 8.180 nan 0.000 0.666 72 L N 1.758 123.150 121.223 0.282 0.000 2.585 72 L HA 0.113 4.453 4.340 -0.000 0.000 0.226 72 L C 1.536 178.456 176.870 0.082 0.000 1.113 72 L CA 0.354 55.231 54.840 0.063 0.000 0.876 72 L CB -0.453 41.589 42.059 -0.029 0.000 1.072 72 L HN -0.089 nan 8.230 nan 0.000 0.468 73 S N -1.157 114.602 115.700 0.097 0.000 2.593 73 S HA 0.080 4.550 4.470 -0.000 0.000 0.269 73 S C 1.077 175.772 174.600 0.158 0.000 1.334 73 S CA -0.653 57.602 58.200 0.091 0.000 1.015 73 S CB 1.164 64.389 63.200 0.041 0.000 0.912 73 S HN 0.073 nan 8.310 nan 0.000 0.541 74 E N 0.923 121.198 120.200 0.125 0.000 2.153 74 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 74 E C 1.790 178.491 176.600 0.167 0.000 0.988 74 E CA 1.193 57.666 56.400 0.121 0.000 0.811 74 E CB -0.338 29.408 29.700 0.077 0.000 0.746 74 E HN 0.931 nan 8.360 nan 0.000 0.466 75 E N -0.526 119.808 120.200 0.224 0.000 2.204 75 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 75 E C 0.843 177.632 176.600 0.315 0.000 0.990 75 E CA 0.592 57.147 56.400 0.258 0.000 0.821 75 E CB 0.025 29.913 29.700 0.315 0.000 0.750 75 E HN 0.111 nan 8.360 nan 0.000 0.477 76 F N 0.323 120.344 119.950 0.118 0.000 2.693 76 F HA 0.289 4.816 4.527 -0.000 0.000 0.303 76 F C 0.237 176.129 175.800 0.153 0.000 1.097 76 F CA 0.196 58.291 58.000 0.158 0.000 1.330 76 F CB 0.383 39.521 39.000 0.229 0.000 1.067 76 F HN -0.115 nan 8.300 nan 0.000 0.565 77 L N 0.556 121.925 121.223 0.244 0.000 2.342 77 L HA 0.577 4.917 4.340 -0.000 0.000 0.271 77 L C -0.492 176.424 176.870 0.076 0.000 1.008 77 L CA -0.732 54.202 54.840 0.156 0.000 0.818 77 L CB 2.299 44.444 42.059 0.142 0.000 1.296 77 L HN -0.198 nan 8.230 nan 0.000 0.427 78 L N 0.301 121.549 121.223 0.041 0.000 2.283 78 L HA 0.584 4.924 4.340 -0.000 0.000 0.259 78 L C -1.094 175.775 176.870 -0.003 0.000 1.027 78 L CA -1.080 53.763 54.840 0.004 0.000 0.828 78 L CB 2.074 44.120 42.059 -0.022 0.000 1.380 78 L HN 0.446 nan 8.230 nan 0.000 0.425 79 D N 0.643 121.032 120.400 -0.018 0.000 2.193 79 D HA 0.462 5.102 4.640 -0.000 0.000 0.249 79 D C -0.801 175.482 176.300 -0.030 0.000 1.034 79 D CA -0.168 53.820 54.000 -0.019 0.000 0.902 79 D CB 2.692 43.479 40.800 -0.022 0.000 1.182 79 D HN 0.024 nan 8.370 nan 0.000 0.436 80 V N 3.466 123.365 119.914 -0.026 0.000 2.380 80 V HA 0.300 4.420 4.120 -0.000 0.000 0.286 80 V C -2.057 174.018 176.094 -0.032 0.000 1.015 80 V CA -1.297 60.984 62.300 -0.032 0.000 0.834 80 V CB 1.439 33.242 31.823 -0.033 0.000 1.009 80 V HN 0.444 nan 8.190 nan 0.000 0.428 81 P HA 0.709 nan 4.420 nan 0.000 0.278 81 P C -0.064 177.207 177.300 -0.048 0.000 1.258 81 P CA 0.007 63.082 63.100 -0.041 0.000 0.811 81 P CB 2.264 33.940 31.700 -0.039 0.000 1.063 82 G N 0.201 108.961 108.800 -0.066 0.000 2.782 82 G HA2 0.320 4.280 3.960 -0.000 0.000 0.304 82 G HA3 0.320 4.280 3.960 -0.000 0.000 0.304 82 G C 0.371 175.211 174.900 -0.099 0.000 1.315 82 G CA -0.558 44.499 45.100 -0.072 0.000 0.791 82 G HN 0.495 nan 8.290 nan 0.000 0.519 83 K N -0.380 119.960 120.400 -0.101 0.000 2.283 83 K HA 0.036 4.355 4.320 -0.000 0.000 0.202 83 K C 1.385 177.877 176.600 -0.181 0.000 1.048 83 K CA 1.845 58.062 56.287 -0.117 0.000 0.948 83 K CB 0.103 32.547 32.500 -0.093 0.000 0.742 83 K HN 0.350 nan 8.250 nan 0.000 0.458 84 E N 1.128 121.194 120.200 -0.223 0.000 2.140 84 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 84 E C 2.057 178.332 176.600 -0.541 0.000 0.973 84 E CA 1.680 57.854 56.400 -0.377 0.000 0.829 84 E CB -0.173 29.323 29.700 -0.339 0.000 0.781 84 E HN 0.571 nan 8.360 nan 0.000 0.466 85 T N -0.340 114.016 114.554 -0.330 0.000 2.833 85 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 85 T C 1.471 176.034 174.700 -0.228 0.000 1.054 85 T CA 0.878 62.832 62.100 -0.244 0.000 1.135 85 T CB -0.082 68.725 68.868 -0.101 0.000 0.869 85 T HN -0.085 nan 8.240 nan 0.000 0.466 86 E N 1.026 121.105 120.200 -0.202 0.000 2.358 86 E HA 0.186 4.536 4.350 -0.000 0.000 0.195 86 E C 2.151 178.648 176.600 -0.170 0.000 1.010 86 E CA 0.247 56.558 56.400 -0.149 0.000 0.856 86 E CB -0.303 29.331 29.700 -0.110 0.000 0.795 86 E HN 0.532 nan 8.360 nan 0.000 0.504 87 L N -0.252 120.811 121.223 -0.267 0.000 2.109 87 L HA -0.153 4.186 4.340 -0.000 0.000 0.207 87 L C 2.200 178.935 176.870 -0.226 0.000 1.086 87 L CA 0.877 55.562 54.840 -0.257 0.000 0.760 87 L CB -0.359 41.494 42.059 -0.343 0.000 0.910 87 L HN 0.102 nan 8.230 nan 0.000 0.437 88 Y N -0.094 119.977 120.300 -0.383 0.000 2.242 88 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 88 Y C 2.613 178.283 175.900 -0.384 0.000 1.137 88 Y CA 0.570 58.280 58.100 -0.649 0.000 1.181 88 Y CB -1.094 36.519 38.460 -1.411 0.000 0.989 88 Y HN 0.117 nan 8.280 nan 0.000 0.527 89 A N -0.134 122.621 122.820 -0.109 0.000 1.930 89 A HA -0.188 4.131 4.320 -0.000 0.000 0.217 89 A C 2.330 179.905 177.584 -0.016 0.000 1.175 89 A CA 1.695 53.704 52.037 -0.045 0.000 0.627 89 A CB -0.556 18.412 19.000 -0.053 0.000 0.815 89 A HN 0.380 nan 8.150 nan 0.000 0.443 90 K N -0.367 120.018 120.400 -0.024 0.000 2.025 90 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 90 K C 2.209 178.850 176.600 0.069 0.000 1.049 90 K CA 1.103 57.395 56.287 0.008 0.000 0.933 90 K CB -0.300 32.195 32.500 -0.008 0.000 0.714 90 K HN 0.376 nan 8.250 nan 0.000 0.438 91 A N 0.695 123.568 122.820 0.090 0.000 1.902 91 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 91 A C 2.405 180.063 177.584 0.124 0.000 1.181 91 A CA 1.736 53.869 52.037 0.161 0.000 0.623 91 A CB -1.020 18.003 19.000 0.039 0.000 0.818 91 A HN 0.548 nan 8.150 nan 0.000 0.443 92 C N -0.912 118.444 119.300 0.093 0.000 2.425 92 C HA -0.045 4.415 4.460 -0.000 0.000 0.277 92 C C 2.686 177.707 174.990 0.052 0.000 1.280 92 C CA 1.347 60.419 59.018 0.089 0.000 1.744 92 C CB -0.972 26.834 27.740 0.111 0.000 1.989 92 C HN 0.723 nan 8.230 nan 0.000 0.491 93 K N 0.780 121.206 120.400 0.043 0.000 2.062 93 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 93 K C 2.010 178.640 176.600 0.051 0.000 1.051 93 K CA 1.165 57.465 56.287 0.022 0.000 0.941 93 K CB -0.072 32.432 32.500 0.007 0.000 0.719 93 K HN 0.482 nan 8.250 nan 0.000 0.440 94 E N -0.039 120.221 120.200 0.100 0.000 2.150 94 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 94 E C 1.716 178.397 176.600 0.136 0.000 0.985 94 E CA 1.166 57.631 56.400 0.109 0.000 0.814 94 E CB 0.027 29.804 29.700 0.128 0.000 0.752 94 E HN 0.398 nan 8.360 nan 0.000 0.466 95 A N 0.863 123.800 122.820 0.195 0.000 2.195 95 A HA 0.002 4.322 4.320 -0.000 0.000 0.210 95 A C 0.437 178.082 177.584 0.101 0.000 1.165 95 A CA -0.005 52.143 52.037 0.185 0.000 0.806 95 A CB -0.046 19.086 19.000 0.220 0.000 0.847 95 A HN 0.129 nan 8.150 nan 0.000 0.482 96 K N -0.740 119.697 120.400 0.062 0.000 3.239 96 K HA -0.121 4.199 4.320 -0.000 0.000 0.270 96 K C -0.378 176.232 176.600 0.016 0.000 1.049 96 K CA 0.697 56.996 56.287 0.020 0.000 0.769 96 K CB -2.799 29.716 32.500 0.026 0.000 1.305 96 K HN 0.933 nan 8.250 nan 0.000 0.469 97 V N -3.372 116.545 119.914 0.005 0.000 3.078 97 V HA 0.577 4.697 4.120 -0.000 0.000 0.311 97 V C -0.156 175.919 176.094 -0.031 0.000 1.138 97 V CA -1.387 60.931 62.300 0.032 0.000 1.007 97 V CB 1.364 33.230 31.823 0.072 0.000 1.045 97 V HN 0.162 nan 8.190 nan 0.000 0.432 98 Y N 1.005 121.289 120.300 -0.026 0.000 2.377 98 Y HA 0.667 5.217 4.550 -0.000 0.000 0.330 98 Y C 1.089 176.953 175.900 -0.059 0.000 1.108 98 Y CA 1.019 59.093 58.100 -0.045 0.000 1.308 98 Y CB 1.484 39.879 38.460 -0.109 0.000 1.216 98 Y HN 1.044 nan 8.280 nan 0.000 0.518 99 G N 1.870 110.725 108.800 0.092 0.000 2.542 99 G HA2 0.575 4.535 3.960 -0.000 0.000 0.311 99 G HA3 0.575 4.535 3.960 -0.000 0.000 0.311 99 G C -1.828 172.874 174.900 -0.330 0.000 1.298 99 G CA -0.713 44.297 45.100 -0.149 0.000 0.973 99 G HN 0.447 nan 8.290 nan 0.000 0.487 100 V N 1.738 121.276 119.914 -0.626 0.000 2.384 100 V HA 0.629 4.749 4.120 -0.000 0.000 0.287 100 V C -0.878 174.787 176.094 -0.715 0.000 1.020 100 V CA -0.521 61.510 62.300 -0.448 0.000 0.850 100 V CB 0.560 32.234 31.823 -0.249 0.000 0.987 100 V HN 0.571 nan 8.190 nan 0.000 0.436 101 F N 1.736 121.616 119.950 -0.117 0.000 2.593 101 F HA 0.686 5.213 4.527 -0.000 0.000 0.320 101 F C 0.365 176.078 175.800 -0.144 0.000 1.060 101 F CA -0.734 57.123 58.000 -0.237 0.000 0.940 101 F CB 2.247 40.974 39.000 -0.454 0.000 1.268 101 F HN 0.384 nan 8.300 nan 0.000 0.475 102 S N 2.891 118.613 115.700 0.036 0.000 2.449 102 S HA 0.800 5.270 4.470 -0.000 0.000 0.310 102 S C -1.317 173.284 174.600 0.002 0.000 1.096 102 S CA -0.491 57.691 58.200 -0.030 0.000 1.095 102 S CB 0.284 63.428 63.200 -0.095 0.000 1.007 102 S HN 0.462 nan 8.310 nan 0.000 0.474 103 I N 5.036 125.576 120.570 -0.049 0.000 2.512 103 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 103 I C -0.666 175.359 176.117 -0.153 0.000 1.069 103 I CA -0.751 60.522 61.300 -0.045 0.000 1.056 103 I CB 1.931 39.929 38.000 -0.003 0.000 1.229 103 I HN 0.605 nan 8.210 nan 0.000 0.429 104 M N 5.088 124.588 119.600 -0.166 0.000 2.350 104 M HA 0.164 4.644 4.480 -0.000 0.000 0.338 104 M C 0.387 176.615 176.300 -0.121 0.000 1.559 104 M CA 0.280 55.398 55.300 -0.304 0.000 1.217 104 M CB -0.628 31.806 32.600 -0.277 0.000 1.808 104 M HN 0.477 nan 8.290 nan 0.000 0.458 105 E N 3.578 123.715 120.200 -0.105 0.000 2.174 105 E HA 0.200 4.550 4.350 -0.000 0.000 0.282 105 E C -0.308 176.321 176.600 0.047 0.000 0.992 105 E CA -0.628 55.771 56.400 -0.002 0.000 0.803 105 E CB 1.251 30.962 29.700 0.019 0.000 1.090 105 E HN 0.532 nan 8.360 nan 0.000 0.396 106 R N 4.503 125.027 120.500 0.039 0.000 2.458 106 R HA -0.034 4.306 4.340 -0.000 0.000 0.303 106 R C -0.216 176.101 176.300 0.029 0.000 1.013 106 R CA -0.233 55.884 56.100 0.028 0.000 1.026 106 R CB 0.282 30.596 30.300 0.023 0.000 0.948 106 R HN 0.442 nan 8.270 nan 0.000 0.417 107 N N 5.635 124.315 118.700 -0.033 0.000 2.431 107 N HA 0.036 4.776 4.740 -0.000 0.000 0.265 107 N C -1.827 173.661 175.510 -0.036 0.000 1.184 107 N CA -1.741 51.277 53.050 -0.054 0.000 0.943 107 N CB 1.407 39.709 38.487 -0.309 0.000 1.080 107 N HN 0.464 nan 8.380 nan 0.000 0.477 108 P HA -0.145 nan 4.420 nan 0.000 0.217 108 P C -0.197 177.081 177.300 -0.037 0.000 1.151 108 P CA 1.222 64.317 63.100 -0.008 0.000 0.849 108 P CB 0.123 31.827 31.700 0.007 0.000 0.787 109 D N -0.932 119.431 120.400 -0.062 0.000 2.359 109 D HA 0.029 4.669 4.640 -0.000 0.000 0.250 109 D C 0.997 177.224 176.300 -0.122 0.000 1.264 109 D CA 0.119 54.062 54.000 -0.094 0.000 0.911 109 D CB 0.162 40.886 40.800 -0.128 0.000 1.056 109 D HN 0.012 nan 8.370 nan 0.000 0.499 110 S N 3.052 118.701 115.700 -0.084 0.000 2.507 110 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 110 S C 1.207 175.753 174.600 -0.090 0.000 0.988 110 S CA 0.228 58.380 58.200 -0.079 0.000 0.944 110 S CB -0.066 63.105 63.200 -0.047 0.000 0.762 110 S HN 0.416 nan 8.310 nan 0.000 0.526 111 N N 1.491 120.132 118.700 -0.098 0.000 2.467 111 N HA 0.148 4.888 4.740 -0.000 0.000 0.184 111 N C 0.014 175.446 175.510 -0.130 0.000 1.106 111 N CA 0.563 53.561 53.050 -0.087 0.000 0.892 111 N CB 0.085 38.534 38.487 -0.063 0.000 0.969 111 N HN 0.593 nan 8.380 nan 0.000 0.454 112 K N 0.598 120.865 120.400 -0.222 0.000 2.281 112 K HA 0.299 4.619 4.320 -0.000 0.000 0.242 112 K C -0.391 176.004 176.600 -0.342 0.000 0.971 112 K CA -0.822 55.256 56.287 -0.348 0.000 0.834 112 K CB 1.226 33.305 32.500 -0.702 0.000 1.181 112 K HN -0.163 nan 8.250 nan 0.000 0.435 113 N N 2.365 120.873 118.700 -0.319 0.000 2.415 113 N HA 0.152 4.892 4.740 -0.000 0.000 0.248 113 N C -2.417 172.906 175.510 -0.311 0.000 1.271 113 N CA -1.377 51.478 53.050 -0.325 0.000 0.913 113 N CB 0.090 38.338 38.487 -0.399 0.000 1.129 113 N HN 0.326 nan 8.380 nan 0.000 0.444 114 P HA 0.062 nan 4.420 nan 0.000 0.272 114 P C -0.738 176.538 177.300 -0.040 0.000 1.230 114 P CA 0.204 63.256 63.100 -0.080 0.000 0.788 114 P CB 0.348 32.127 31.700 0.132 0.000 0.949 115 Y N -0.123 120.187 120.300 0.016 0.000 2.316 115 Y HA 0.244 4.794 4.550 -0.000 0.000 0.324 115 Y C 1.467 177.170 175.900 -0.328 0.000 1.267 115 Y CA -0.113 57.947 58.100 -0.068 0.000 1.311 115 Y CB 0.472 38.864 38.460 -0.115 0.000 1.267 115 Y HN 0.292 nan 8.280 nan 0.000 0.516 116 N N 1.143 119.686 118.700 -0.262 0.000 2.527 116 N HA 0.186 4.926 4.740 -0.000 0.000 0.236 116 N C -1.451 173.835 175.510 -0.373 0.000 0.999 116 N CA 0.002 52.682 53.050 -0.616 0.000 0.935 116 N CB 0.554 38.576 38.487 -0.775 0.000 1.132 116 N HN 0.635 nan 8.380 nan 0.000 0.511 117 T N 1.576 115.943 114.554 -0.312 0.000 2.855 117 T HA 0.727 5.077 4.350 -0.000 0.000 0.281 117 T C -0.418 174.195 174.700 -0.144 0.000 1.007 117 T CA -0.572 61.396 62.100 -0.220 0.000 1.009 117 T CB 1.559 70.334 68.868 -0.155 0.000 0.983 117 T HN 0.530 nan 8.240 nan 0.000 0.455 118 A N 2.931 125.716 122.820 -0.058 0.000 2.355 118 A HA 0.924 5.244 4.320 -0.000 0.000 0.324 118 A C -0.508 177.109 177.584 0.055 0.000 1.117 118 A CA -0.929 51.119 52.037 0.018 0.000 0.785 118 A CB 0.619 19.664 19.000 0.075 0.000 1.254 118 A HN 0.936 nan 8.150 nan 0.000 0.453 119 I N -1.171 119.444 120.570 0.075 0.000 2.828 119 I HA 0.738 4.908 4.170 -0.000 0.000 0.302 119 I C -1.184 175.003 176.117 0.116 0.000 1.101 119 I CA -0.994 60.365 61.300 0.098 0.000 1.031 119 I CB 2.126 40.195 38.000 0.115 0.000 1.231 119 I HN 0.451 nan 8.210 nan 0.000 0.427 120 I N 5.012 125.643 120.570 0.101 0.000 2.389 120 I HA 0.473 4.643 4.170 -0.000 0.000 0.288 120 I C -0.629 175.572 176.117 0.141 0.000 0.999 120 I CA -0.501 60.865 61.300 0.109 0.000 1.129 120 I CB 1.976 40.018 38.000 0.070 0.000 1.288 120 I HN 0.449 nan 8.210 nan 0.000 0.444 121 I N 5.447 126.129 120.570 0.186 0.000 2.412 121 I HA 0.258 4.428 4.170 -0.000 0.000 0.296 121 I C -0.302 175.826 176.117 0.018 0.000 0.987 121 I CA -0.719 60.655 61.300 0.124 0.000 1.180 121 I CB 1.554 39.660 38.000 0.177 0.000 1.340 121 I HN 0.558 nan 8.210 nan 0.000 0.455 122 D N 6.276 126.601 120.400 -0.125 0.000 2.432 122 D HA 0.257 4.897 4.640 -0.000 0.000 0.258 122 D C -2.318 173.740 176.300 -0.402 0.000 1.146 122 D CA -2.319 51.379 54.000 -0.503 0.000 1.015 122 D CB 0.489 41.026 40.800 -0.438 0.000 1.107 122 D HN 0.131 nan 8.370 nan 0.000 0.529 123 P HA -0.052 nan 4.420 nan 0.000 0.231 123 P C 0.581 177.792 177.300 -0.148 0.000 1.158 123 P CA 1.078 64.021 63.100 -0.262 0.000 0.763 123 P CB 0.168 31.720 31.700 -0.247 0.000 0.805 124 Q N -1.609 118.098 119.800 -0.155 0.000 2.360 124 Q HA 0.318 4.658 4.340 -0.000 0.000 0.202 124 Q C 1.382 177.344 176.000 -0.062 0.000 0.915 124 Q CA 0.689 56.440 55.803 -0.088 0.000 0.943 124 Q CB -0.447 28.243 28.738 -0.079 0.000 1.064 124 Q HN 0.173 nan 8.270 nan 0.000 0.511 125 G N 0.016 108.777 108.800 -0.065 0.000 2.132 125 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.234 125 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.234 125 G C -0.377 174.503 174.900 -0.033 0.000 0.989 125 G CA -0.186 44.892 45.100 -0.037 0.000 0.676 125 G HN 0.190 nan 8.290 nan 0.000 0.522 126 E N -0.212 119.965 120.200 -0.039 0.000 2.195 126 E HA 0.509 4.858 4.350 -0.000 0.000 0.271 126 E C 0.453 177.048 176.600 -0.007 0.000 0.923 126 E CA -0.927 55.459 56.400 -0.025 0.000 0.790 126 E CB 1.739 31.423 29.700 -0.027 0.000 1.155 126 E HN 0.333 nan 8.360 nan 0.000 0.402 127 I N 3.728 124.300 120.570 0.003 0.000 2.505 127 I HA 0.016 4.186 4.170 -0.000 0.000 0.287 127 I C 1.545 177.675 176.117 0.022 0.000 1.104 127 I CA 0.313 61.627 61.300 0.023 0.000 1.387 127 I CB 0.137 38.148 38.000 0.017 0.000 1.404 127 I HN 0.532 nan 8.210 nan 0.000 0.528 128 I N 4.403 124.997 120.570 0.039 0.000 4.181 128 I HA 0.396 4.566 4.170 -0.000 0.000 0.331 128 I C -0.007 176.133 176.117 0.038 0.000 1.312 128 I CA 0.137 61.461 61.300 0.039 0.000 1.146 128 I CB 0.674 38.711 38.000 0.062 0.000 1.074 128 I HN 0.406 nan 8.210 nan 0.000 0.402 129 L N 2.032 123.281 121.223 0.044 0.000 2.493 129 L HA 0.549 4.889 4.340 -0.000 0.000 0.265 129 L C -1.328 175.570 176.870 0.047 0.000 0.954 129 L CA -0.535 54.329 54.840 0.039 0.000 0.844 129 L CB 2.037 44.114 42.059 0.031 0.000 1.302 129 L HN 0.082 nan 8.230 nan 0.000 0.405 130 K N 3.873 124.300 120.400 0.044 0.000 2.545 130 K HA 0.372 4.691 4.320 -0.000 0.000 0.252 130 K C -2.206 174.438 176.600 0.072 0.000 0.948 130 K CA -0.544 55.764 56.287 0.035 0.000 0.827 130 K CB 1.514 34.008 32.500 -0.010 0.000 1.128 130 K HN 0.542 nan 8.250 nan 0.000 0.429 131 Y N 3.420 123.677 120.300 -0.071 0.000 2.376 131 Y HA 0.451 5.001 4.550 -0.000 0.000 0.340 131 Y C -1.209 174.624 175.900 -0.112 0.000 0.965 131 Y CA -0.868 57.182 58.100 -0.082 0.000 1.078 131 Y CB 1.431 39.856 38.460 -0.059 0.000 1.193 131 Y HN 0.528 nan 8.280 nan 0.000 0.452 132 R N 4.868 124.873 120.500 -0.825 0.000 2.295 132 R HA 0.271 4.611 4.340 -0.000 0.000 0.324 132 R C -0.668 174.986 176.300 -1.077 0.000 0.968 132 R CA -1.059 54.574 56.100 -0.778 0.000 0.837 132 R CB 1.292 31.221 30.300 -0.618 0.000 1.133 132 R HN 0.639 nan 8.270 nan 0.000 0.450 133 K N 3.709 123.666 120.400 -0.738 0.000 2.405 133 K HA -0.119 4.201 4.320 -0.000 0.000 0.273 133 K C 0.706 177.179 176.600 -0.210 0.000 1.116 133 K CA 0.223 56.273 56.287 -0.394 0.000 1.155 133 K CB 0.403 32.825 32.500 -0.129 0.000 0.858 133 K HN 0.606 nan 8.250 nan 0.000 0.477 134 L N 4.351 125.517 121.223 -0.094 0.000 2.109 134 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 134 L C 0.306 176.911 176.870 -0.442 0.000 1.086 134 L CA 0.809 55.494 54.840 -0.259 0.000 0.760 134 L CB -0.018 41.892 42.059 -0.247 0.000 0.910 134 L HN 0.537 nan 8.230 nan 0.000 0.437 135 F N -0.100 119.957 119.950 0.178 0.000 2.451 135 F HA 0.384 4.911 4.527 -0.000 0.000 0.367 135 F C -2.271 173.739 175.800 0.350 0.000 1.100 135 F CA -2.589 55.568 58.000 0.262 0.000 1.171 135 F CB 0.271 39.460 39.000 0.314 0.000 1.405 135 F HN -0.274 nan 8.300 nan 0.000 0.482 136 P HA -0.162 nan 4.420 nan 0.000 0.268 136 P C -0.353 177.097 177.300 0.250 0.000 1.208 136 P CA -0.095 63.183 63.100 0.297 0.000 0.777 136 P CB 0.541 32.356 31.700 0.193 0.000 0.875 137 W N 4.445 125.752 121.300 0.011 0.000 1.836 137 W HA 0.115 4.774 4.660 -0.000 0.000 0.449 137 W C -0.433 176.025 176.519 -0.103 0.000 0.787 137 W CA -0.405 56.824 57.345 -0.195 0.000 1.729 137 W CB -1.390 28.083 29.460 0.022 0.000 1.802 137 W HN 0.247 nan 8.180 nan 0.000 0.257 138 N N 4.608 123.266 118.700 -0.071 0.000 2.508 138 N HA 0.099 4.839 4.740 -0.000 0.000 0.264 138 N C -1.299 174.125 175.510 -0.144 0.000 1.216 138 N CA -0.700 52.302 53.050 -0.079 0.000 0.943 138 N CB 0.675 39.162 38.487 0.000 0.000 1.113 138 N HN 0.241 nan 8.380 nan 0.000 0.447 139 P HA 0.212 nan 4.420 nan 0.000 0.261 139 P C 1.136 178.459 177.300 0.039 0.000 1.268 139 P CA 0.131 63.261 63.100 0.048 0.000 0.833 139 P CB 0.514 32.316 31.700 0.170 0.000 1.231 140 I N -0.011 120.414 120.570 -0.242 0.000 2.617 140 I HA -0.011 4.159 4.170 -0.000 0.000 0.256 140 I C 0.430 176.516 176.117 -0.051 0.000 1.167 140 I CA 0.680 61.694 61.300 -0.476 0.000 1.469 140 I CB 0.317 37.812 38.000 -0.842 0.000 1.098 140 I HN -0.084 nan 8.210 nan 0.000 0.436 141 E N 1.817 121.965 120.200 -0.088 0.000 2.174 141 E HA 0.179 4.529 4.350 -0.000 0.000 0.282 141 E C -1.905 174.370 176.600 -0.541 0.000 0.992 141 E CA -1.744 54.506 56.400 -0.250 0.000 0.803 141 E CB 1.102 30.854 29.700 0.086 0.000 1.090 141 E HN 0.109 nan 8.360 nan 0.000 0.396 142 P HA 0.060 nan 4.420 nan 0.000 0.268 142 P C -0.798 176.059 177.300 -0.738 0.000 1.329 142 P CA -0.252 62.280 63.100 -0.946 0.000 0.899 142 P CB 0.071 31.061 31.700 -1.183 0.000 1.378 143 W N 0.084 121.174 121.300 -0.350 0.000 2.158 143 W HA 0.174 4.834 4.660 -0.000 0.000 0.339 143 W C 0.673 177.077 176.519 -0.192 0.000 1.294 143 W CA -0.732 56.451 57.345 -0.270 0.000 1.231 143 W CB -0.103 29.235 29.460 -0.203 0.000 1.143 143 W HN -0.039 nan 8.180 nan 0.000 0.571 144 Y N 5.221 125.476 120.300 -0.075 0.000 2.377 144 Y HA 0.150 4.700 4.550 -0.000 0.000 0.330 144 Y C -1.450 174.453 175.900 0.004 0.000 1.108 144 Y CA -2.447 55.555 58.100 -0.163 0.000 1.308 144 Y CB 0.288 38.483 38.460 -0.443 0.000 1.216 144 Y HN 0.111 nan 8.280 nan 0.000 0.518 145 P HA -0.024 nan 4.420 nan 0.000 0.261 145 P C -0.005 177.401 177.300 0.175 0.000 1.183 145 P CA 0.275 63.325 63.100 -0.083 0.000 0.761 145 P CB 0.317 31.864 31.700 -0.254 0.000 0.785 146 G N 3.195 112.044 108.800 0.081 0.000 2.491 146 G HA2 0.101 4.061 3.960 -0.000 0.000 0.238 146 G HA3 0.101 4.061 3.960 -0.000 0.000 0.238 146 G C 0.486 175.354 174.900 -0.053 0.000 1.277 146 G CA -0.390 44.696 45.100 -0.024 0.000 0.851 146 G HN 0.557 nan 8.290 nan 0.000 0.573 147 D N 0.538 120.856 120.400 -0.137 0.000 2.431 147 D HA -0.003 4.636 4.640 -0.000 0.000 0.213 147 D C 1.489 177.732 176.300 -0.097 0.000 1.130 147 D CA -0.091 53.871 54.000 -0.063 0.000 0.834 147 D CB 0.075 40.878 40.800 0.006 0.000 0.985 147 D HN 0.356 nan 8.370 nan 0.000 0.504 148 L N 0.048 121.188 121.223 -0.138 0.000 2.667 148 L HA 0.386 4.726 4.340 -0.000 0.000 0.232 148 L C 1.350 178.225 176.870 0.008 0.000 1.138 148 L CA 0.067 54.859 54.840 -0.080 0.000 0.921 148 L CB -0.186 41.803 42.059 -0.115 0.000 1.180 148 L HN 0.221 nan 8.230 nan 0.000 0.487 149 G N 1.605 110.419 108.800 0.023 0.000 2.575 149 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.267 149 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.267 149 G C -0.319 174.700 174.900 0.199 0.000 1.264 149 G CA 0.211 45.359 45.100 0.080 0.000 0.935 149 G HN 0.122 nan 8.290 nan 0.000 0.568 150 M N 2.876 122.566 119.600 0.150 0.000 2.027 150 M HA 0.544 5.024 4.480 -0.000 0.000 0.329 150 M C -2.198 174.139 176.300 0.061 0.000 0.971 150 M CA -2.873 52.493 55.300 0.111 0.000 0.933 150 M CB 1.450 34.096 32.600 0.077 0.000 1.392 150 M HN 0.454 nan 8.290 nan 0.000 0.394 151 P HA 0.351 nan 4.420 nan 0.000 0.277 151 P C -1.231 176.074 177.300 0.008 0.000 1.240 151 P CA -0.367 62.756 63.100 0.039 0.000 0.798 151 P CB 1.272 33.005 31.700 0.054 0.000 0.979 152 V N 2.347 122.266 119.914 0.009 0.000 2.540 152 V HA 0.416 4.536 4.120 -0.000 0.000 0.302 152 V C 0.569 176.658 176.094 -0.009 0.000 1.035 152 V CA -0.396 61.902 62.300 -0.003 0.000 0.873 152 V CB 1.547 33.371 31.823 0.001 0.000 0.992 152 V HN 0.964 nan 8.190 nan 0.000 0.428 153 C N 2.670 121.957 119.300 -0.022 0.000 2.848 153 C HA 0.783 5.243 4.460 -0.000 0.000 0.317 153 C C -0.270 174.692 174.990 -0.047 0.000 1.260 153 C CA -0.810 58.197 59.018 -0.019 0.000 1.656 153 C CB 1.801 29.541 27.740 -0.000 0.000 2.174 153 C HN 0.791 nan 8.230 nan 0.000 0.479 154 E N 0.729 120.909 120.200 -0.034 0.000 2.354 154 E HA 0.536 4.886 4.350 -0.000 0.000 0.269 154 E C 0.408 176.932 176.600 -0.126 0.000 1.036 154 E CA 0.413 56.775 56.400 -0.064 0.000 0.876 154 E CB 1.558 31.244 29.700 -0.023 0.000 1.009 154 E HN 1.017 nan 8.360 nan 0.000 0.416 155 G N 2.139 110.769 108.800 -0.285 0.000 3.176 155 G HA2 0.568 4.528 3.960 -0.000 0.000 0.272 155 G HA3 0.568 4.528 3.960 -0.000 0.000 0.272 155 G C -2.656 171.848 174.900 -0.660 0.000 1.349 155 G CA -0.978 43.708 45.100 -0.690 0.000 0.953 155 G HN 0.305 nan 8.290 nan 0.000 0.559 156 P HA 0.326 nan 4.420 nan 0.000 0.279 156 P C 0.596 177.619 177.300 -0.461 0.000 1.252 156 P CA 0.869 63.634 63.100 -0.559 0.000 0.811 156 P CB 1.236 32.602 31.700 -0.558 0.000 1.035 157 G N 0.685 109.418 108.800 -0.111 0.000 2.283 157 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.280 157 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.280 157 G C 0.865 175.795 174.900 0.049 0.000 1.029 157 G CA 0.721 45.864 45.100 0.072 0.000 0.840 157 G HN 1.095 nan 8.290 nan 0.000 0.505 158 G N -1.837 106.941 108.800 -0.038 0.000 2.159 158 G HA2 0.044 4.004 3.960 -0.000 0.000 0.256 158 G HA3 0.044 4.004 3.960 -0.000 0.000 0.256 158 G C 0.811 175.677 174.900 -0.057 0.000 0.977 158 G CA 1.276 46.358 45.100 -0.031 0.000 0.652 158 G HN 2.429 nan 8.290 nan 0.000 0.531 159 S N -0.501 115.121 115.700 -0.131 0.000 2.580 159 S HA 0.622 5.092 4.470 -0.000 0.000 0.274 159 S C -0.018 174.484 174.600 -0.163 0.000 1.329 159 S CA -0.176 57.939 58.200 -0.142 0.000 1.036 159 S CB 1.845 64.872 63.200 -0.289 0.000 0.919 159 S HN 0.387 nan 8.310 nan 0.000 0.515 160 K N 2.257 122.598 120.400 -0.098 0.000 2.367 160 K HA 0.411 4.731 4.320 -0.000 0.000 0.263 160 K C -0.994 175.561 176.600 -0.074 0.000 1.000 160 K CA -0.303 55.932 56.287 -0.087 0.000 0.891 160 K CB 1.087 33.556 32.500 -0.053 0.000 1.117 160 K HN 0.583 nan 8.250 nan 0.000 0.443 161 L N 2.435 123.594 121.223 -0.107 0.000 2.307 161 L HA 0.628 4.968 4.340 -0.000 0.000 0.282 161 L C -0.074 176.764 176.870 -0.053 0.000 1.051 161 L CA -0.592 54.190 54.840 -0.096 0.000 0.804 161 L CB 1.535 43.495 42.059 -0.165 0.000 1.197 161 L HN 0.656 nan 8.230 nan 0.000 0.431 162 A N 2.911 125.713 122.820 -0.031 0.000 2.515 162 A HA 0.743 5.063 4.320 -0.000 0.000 0.298 162 A C -1.444 176.040 177.584 -0.166 0.000 1.059 162 A CA -0.537 51.471 52.037 -0.048 0.000 0.698 162 A CB 2.230 21.267 19.000 0.060 0.000 1.289 162 A HN 0.442 nan 8.150 nan 0.000 0.404 163 V N 2.168 121.911 119.914 -0.286 0.000 2.588 163 V HA 0.688 4.808 4.120 -0.000 0.000 0.304 163 V C -0.140 175.583 176.094 -0.619 0.000 1.042 163 V CA -0.311 61.753 62.300 -0.394 0.000 0.877 163 V CB 0.903 32.596 31.823 -0.216 0.000 0.996 163 V HN 1.761 nan 8.190 nan 0.000 0.425 164 C N 5.830 124.782 119.300 -0.580 0.000 2.486 164 C HA 0.802 5.262 4.460 -0.000 0.000 0.348 164 C C -0.254 174.683 174.990 -0.090 0.000 1.203 164 C CA -0.993 57.806 59.018 -0.365 0.000 1.911 164 C CB 0.868 28.450 27.740 -0.263 0.000 2.340 164 C HN 0.834 nan 8.230 nan 0.000 0.511 165 I N 3.067 123.710 120.570 0.122 0.000 2.382 165 I HA 0.337 4.507 4.170 -0.000 0.000 0.285 165 I C 1.240 177.371 176.117 0.025 0.000 1.007 165 I CA 0.428 61.766 61.300 0.063 0.000 1.142 165 I CB 1.625 39.669 38.000 0.074 0.000 1.289 165 I HN 1.212 nan 8.210 nan 0.000 0.453 166 S N 4.059 119.728 115.700 -0.052 0.000 4.157 166 S HA -0.499 3.971 4.470 -0.000 0.000 0.538 166 S C 1.669 176.253 174.600 -0.028 0.000 1.384 166 S CA 2.090 60.175 58.200 -0.191 0.000 3.765 166 S CB -1.044 61.794 63.200 -0.603 0.000 1.819 166 S HN 0.901 nan 8.310 nan 0.000 0.455 167 H N 2.792 121.758 119.070 -0.173 0.000 2.457 167 H HA -0.025 4.531 4.556 -0.000 0.000 0.297 167 H C 1.638 177.064 175.328 0.164 0.000 1.092 167 H CA 2.225 58.308 56.048 0.060 0.000 1.309 167 H CB -0.818 29.011 29.762 0.112 0.000 1.382 167 H HN 0.580 nan 8.280 nan 0.000 0.535 168 D N -0.407 120.076 120.400 0.140 0.000 2.133 168 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 168 D C 2.263 178.578 176.300 0.025 0.000 0.997 168 D CA 1.545 55.637 54.000 0.154 0.000 0.840 168 D CB -0.925 40.053 40.800 0.297 0.000 0.947 168 D HN 0.627 nan 8.370 nan 0.000 0.452 169 G N -0.133 108.702 108.800 0.059 0.000 2.776 169 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.209 169 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.209 169 G C 1.264 176.178 174.900 0.024 0.000 1.145 169 G CA 0.108 45.258 45.100 0.082 0.000 0.791 169 G HN 0.164 nan 8.290 nan 0.000 0.530 170 M N 0.474 120.038 119.600 -0.060 0.000 2.495 170 M HA 0.271 4.751 4.480 -0.000 0.000 0.237 170 M C 0.013 176.229 176.300 -0.139 0.000 1.131 170 M CA 0.402 55.656 55.300 -0.077 0.000 1.032 170 M CB 0.146 32.700 32.600 -0.078 0.000 1.513 170 M HN -0.012 nan 8.290 nan 0.000 0.488 171 I N 3.246 123.686 120.570 -0.216 0.000 2.306 171 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 171 I C -1.420 174.615 176.117 -0.137 0.000 1.036 171 I CA -2.091 59.044 61.300 -0.274 0.000 1.221 171 I CB 0.598 38.229 38.000 -0.614 0.000 1.385 171 I HN -0.093 nan 8.210 nan 0.000 0.472 172 P HA -0.108 nan 4.420 nan 0.000 0.221 172 P C 0.930 178.179 177.300 -0.086 0.000 1.150 172 P CA 1.215 64.289 63.100 -0.043 0.000 0.800 172 P CB 0.582 32.265 31.700 -0.029 0.000 0.787 173 E N -0.449 119.693 120.200 -0.096 0.000 2.204 173 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 173 E C 1.884 178.456 176.600 -0.047 0.000 0.989 173 E CA 0.510 56.864 56.400 -0.077 0.000 0.824 173 E CB -0.882 28.784 29.700 -0.057 0.000 0.756 173 E HN 0.125 nan 8.360 nan 0.000 0.477 174 L N 0.165 121.370 121.223 -0.030 0.000 2.131 174 L HA 0.088 4.427 4.340 -0.000 0.000 0.206 174 L C 1.994 178.837 176.870 -0.045 0.000 1.087 174 L CA 1.642 56.516 54.840 0.056 0.000 0.767 174 L CB -0.768 41.390 42.059 0.165 0.000 0.917 174 L HN 0.098 nan 8.230 nan 0.000 0.441 175 A N -0.456 122.264 122.820 -0.168 0.000 1.933 175 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 175 A C 2.418 179.797 177.584 -0.342 0.000 1.175 175 A CA 1.632 53.356 52.037 -0.521 0.000 0.628 175 A CB -0.539 18.213 19.000 -0.414 0.000 0.814 175 A HN 0.429 nan 8.150 nan 0.000 0.444 176 R N 0.361 120.758 120.500 -0.173 0.000 2.083 176 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 176 R C 2.045 178.313 176.300 -0.052 0.000 1.137 176 R CA 2.187 58.224 56.100 -0.104 0.000 0.951 176 R CB -0.592 29.651 30.300 -0.095 0.000 0.851 176 R HN 0.548 nan 8.270 nan 0.000 0.434 177 E N -0.077 120.093 120.200 -0.050 0.000 2.070 177 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 177 E C 1.739 178.367 176.600 0.046 0.000 1.004 177 E CA 2.035 58.437 56.400 0.003 0.000 0.805 177 E CB -0.535 29.177 29.700 0.019 0.000 0.744 177 E HN 0.414 nan 8.360 nan 0.000 0.451 178 A N 0.754 123.565 122.820 -0.014 0.000 1.877 178 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 178 A C 2.485 180.067 177.584 -0.004 0.000 1.186 178 A CA 2.315 54.356 52.037 0.006 0.000 0.620 178 A CB -1.159 17.858 19.000 0.029 0.000 0.822 178 A HN 0.431 nan 8.150 nan 0.000 0.443 179 A N -1.850 120.935 122.820 -0.059 0.000 1.933 179 A HA -0.126 4.193 4.320 -0.000 0.000 0.218 179 A C 2.099 179.691 177.584 0.013 0.000 1.175 179 A CA 1.560 53.572 52.037 -0.042 0.000 0.628 179 A CB -0.825 18.126 19.000 -0.081 0.000 0.814 179 A HN 0.700 nan 8.150 nan 0.000 0.444 180 Y N 0.411 120.672 120.300 -0.064 0.000 2.384 180 Y HA -0.141 4.409 4.550 -0.000 0.000 0.289 180 Y C 1.509 177.392 175.900 -0.028 0.000 1.152 180 Y CA 1.977 60.053 58.100 -0.040 0.000 1.258 180 Y CB -0.025 38.412 38.460 -0.037 0.000 0.979 180 Y HN 0.263 nan 8.280 nan 0.000 0.549 181 K N -1.015 119.421 120.400 0.061 0.000 2.440 181 K HA 0.312 4.632 4.320 -0.000 0.000 0.206 181 K C 0.934 177.516 176.600 -0.031 0.000 1.025 181 K CA 0.492 56.786 56.287 0.011 0.000 1.135 181 K CB 0.533 33.073 32.500 0.067 0.000 0.856 181 K HN 0.342 nan 8.250 nan 0.000 0.502 182 G N 0.942 109.711 108.800 -0.052 0.000 2.201 182 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.212 182 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.212 182 G C 0.292 175.168 174.900 -0.040 0.000 0.994 182 G CA -0.252 44.814 45.100 -0.058 0.000 0.644 182 G HN 0.385 nan 8.290 nan 0.000 0.508 183 C N 2.510 121.799 119.300 -0.019 0.000 2.590 183 C HA 0.471 4.931 4.460 -0.000 0.000 0.411 183 C C 1.696 176.689 174.990 0.005 0.000 1.420 183 C CA 1.015 60.035 59.018 0.004 0.000 1.643 183 C CB -0.442 27.323 27.740 0.041 0.000 2.528 183 C HN 0.669 nan 8.230 nan 0.000 0.606 184 N N 3.273 121.989 118.700 0.026 0.000 2.227 184 N HA 0.129 4.869 4.740 -0.000 0.000 0.196 184 N C -0.667 174.936 175.510 0.156 0.000 1.142 184 N CA 0.116 53.205 53.050 0.065 0.000 0.887 184 N CB 0.313 38.828 38.487 0.046 0.000 1.022 184 N HN 0.390 nan 8.380 nan 0.000 0.500 185 V N 1.947 121.936 119.914 0.125 0.000 2.340 185 V HA 0.243 4.363 4.120 -0.000 0.000 0.277 185 V C -1.508 174.676 176.094 0.150 0.000 1.017 185 V CA -0.895 61.498 62.300 0.155 0.000 0.820 185 V CB 0.427 32.318 31.823 0.113 0.000 1.028 185 V HN 0.122 nan 8.190 nan 0.000 0.436 186 Y N 5.770 126.080 120.300 0.018 0.000 2.486 186 Y HA 0.531 5.080 4.550 -0.000 0.000 0.348 186 Y C 0.192 176.069 175.900 -0.039 0.000 1.000 186 Y CA -0.900 57.183 58.100 -0.027 0.000 1.253 186 Y CB 0.549 38.993 38.460 -0.028 0.000 1.140 186 Y HN 0.514 nan 8.280 nan 0.000 0.526 187 I N 6.825 127.214 120.570 -0.301 0.000 2.440 187 I HA 0.406 4.576 4.170 -0.000 0.000 0.294 187 I C -0.022 175.838 176.117 -0.428 0.000 0.995 187 I CA -0.702 60.430 61.300 -0.280 0.000 1.306 187 I CB 1.341 39.226 38.000 -0.192 0.000 1.407 187 I HN 0.430 nan 8.210 nan 0.000 0.501 188 R N 7.429 127.776 120.500 -0.256 0.000 2.467 188 R HA 0.462 4.801 4.340 -0.000 0.000 0.299 188 R C -0.943 175.347 176.300 -0.017 0.000 1.120 188 R CA -0.563 55.429 56.100 -0.179 0.000 0.940 188 R CB 0.975 31.186 30.300 -0.148 0.000 1.161 188 R HN 0.731 nan 8.270 nan 0.000 0.506 189 I N 0.304 120.847 120.570 -0.044 0.000 2.396 189 I HA 0.554 4.723 4.170 -0.000 0.000 0.292 189 I C -0.463 175.650 176.117 -0.008 0.000 0.999 189 I CA -0.201 61.091 61.300 -0.014 0.000 1.310 189 I CB 1.930 39.893 38.000 -0.060 0.000 1.404 189 I HN 0.395 nan 8.210 nan 0.000 0.496 190 S N 3.146 118.849 115.700 0.005 0.000 2.541 190 S HA 0.781 5.251 4.470 -0.000 0.000 0.271 190 S C -0.234 174.304 174.600 -0.103 0.000 1.133 190 S CA -0.275 57.881 58.200 -0.073 0.000 0.876 190 S CB 1.763 65.008 63.200 0.076 0.000 1.105 190 S HN 1.055 nan 8.310 nan 0.000 0.470 191 G N 2.682 111.374 108.800 -0.181 0.000 4.951 191 G HA2 0.416 4.376 3.960 -0.000 0.000 0.282 191 G HA3 0.416 4.376 3.960 -0.000 0.000 0.282 191 G C -0.579 174.248 174.900 -0.123 0.000 1.301 191 G CA -0.196 44.912 45.100 0.013 0.000 0.975 191 G HN 0.513 nan 8.290 nan 0.000 0.589 192 Y N 1.193 121.367 120.300 -0.210 0.000 2.697 192 Y HA 0.478 5.028 4.550 -0.000 0.000 0.471 192 Y C 1.860 177.478 175.900 -0.471 0.000 1.418 192 Y CA 0.498 58.401 58.100 -0.328 0.000 2.076 192 Y CB 0.505 38.758 38.460 -0.346 0.000 1.805 192 Y HN 0.392 nan 8.280 nan 0.000 0.660 193 S N -3.614 111.973 115.700 -0.188 0.000 5.850 193 S HA 0.012 4.482 4.470 -0.000 0.000 0.129 193 S C 0.713 175.590 174.600 0.461 0.000 1.325 193 S CA 0.097 58.444 58.200 0.245 0.000 1.100 193 S CB -0.180 63.120 63.200 0.167 0.000 1.972 193 S HN 0.571 nan 8.310 nan 0.000 0.645 194 T N 2.219 117.114 114.554 0.567 0.000 3.490 194 T HA -0.232 4.118 4.350 -0.000 0.000 0.380 194 T C 0.470 175.337 174.700 0.279 0.000 0.766 194 T CA 2.265 64.598 62.100 0.388 0.000 1.878 194 T CB -1.849 67.221 68.868 0.338 0.000 1.775 194 T HN 0.933 nan 8.240 nan 0.000 0.663 195 Q N -1.898 118.031 119.800 0.215 0.000 1.842 195 Q HA 0.386 4.726 4.340 -0.000 0.000 0.180 195 Q C 0.755 176.825 176.000 0.116 0.000 0.751 195 Q CA -0.132 55.777 55.803 0.177 0.000 0.861 195 Q CB 0.232 29.110 28.738 0.232 0.000 1.223 195 Q HN 0.394 nan 8.270 nan 0.000 0.401 196 V N 1.198 121.130 119.914 0.030 0.000 3.199 196 V HA 0.129 4.249 4.120 -0.000 0.000 0.331 196 V C 0.870 176.947 176.094 -0.029 0.000 1.446 196 V CA 0.447 62.708 62.300 -0.066 0.000 1.120 196 V CB 0.783 32.409 31.823 -0.329 0.000 1.051 196 V HN 0.366 nan 8.190 nan 0.000 0.495 197 N N 1.708 120.433 118.700 0.041 0.000 2.036 197 N HA -0.200 4.540 4.740 -0.000 0.000 0.195 197 N C 1.313 176.918 175.510 0.158 0.000 1.037 197 N CA 2.690 55.799 53.050 0.099 0.000 0.855 197 N CB 0.012 38.561 38.487 0.104 0.000 1.033 197 N HN 0.548 nan 8.380 nan 0.000 0.423 198 D N -0.270 120.200 120.400 0.116 0.000 2.144 198 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 198 D C 1.763 178.128 176.300 0.109 0.000 0.978 198 D CA 0.889 54.953 54.000 0.108 0.000 0.833 198 D CB -0.295 40.551 40.800 0.077 0.000 0.961 198 D HN 0.435 nan 8.370 nan 0.000 0.470 199 Q N -0.775 119.085 119.800 0.101 0.000 2.378 199 Q HA -0.045 4.295 4.340 -0.000 0.000 0.205 199 Q C 1.629 177.697 176.000 0.114 0.000 0.954 199 Q CA 0.367 56.221 55.803 0.085 0.000 0.901 199 Q CB -0.206 28.573 28.738 0.067 0.000 0.981 199 Q HN 0.391 nan 8.270 nan 0.000 0.483 200 W N 0.339 121.611 121.300 -0.047 0.000 2.409 200 W HA -0.001 4.659 4.660 -0.000 0.000 0.299 200 W C 1.325 177.857 176.519 0.022 0.000 1.203 200 W CA 1.001 58.334 57.345 -0.020 0.000 1.298 200 W CB -0.014 29.431 29.460 -0.025 0.000 1.127 200 W HN 0.053 nan 8.180 nan 0.000 0.528 201 I N 0.089 120.763 120.570 0.174 0.000 2.315 201 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 201 I C 2.336 178.424 176.117 -0.047 0.000 1.117 201 I CA 0.973 62.290 61.300 0.030 0.000 1.404 201 I CB -0.783 37.287 38.000 0.117 0.000 1.071 201 I HN 0.015 nan 8.210 nan 0.000 0.419 202 L N 0.785 122.006 121.223 -0.005 0.000 1.989 202 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 202 L C 2.664 179.504 176.870 -0.049 0.000 1.071 202 L CA 2.680 57.509 54.840 -0.017 0.000 0.749 202 L CB -1.052 41.016 42.059 0.015 0.000 0.890 202 L HN 0.418 nan 8.230 nan 0.000 0.431 203 T N -3.610 110.908 114.554 -0.061 0.000 2.985 203 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 203 T C 1.784 176.417 174.700 -0.112 0.000 1.076 203 T CA 0.888 62.951 62.100 -0.061 0.000 1.135 203 T CB -0.644 68.206 68.868 -0.030 0.000 0.890 203 T HN 0.312 nan 8.240 nan 0.000 0.480 204 N N 1.619 120.181 118.700 -0.231 0.000 2.166 204 N HA 0.001 4.741 4.740 -0.000 0.000 0.186 204 N C 2.073 177.503 175.510 -0.133 0.000 1.019 204 N CA 0.973 53.872 53.050 -0.253 0.000 0.856 204 N CB -0.239 37.967 38.487 -0.468 0.000 0.993 204 N HN 0.532 nan 8.380 nan 0.000 0.426 205 R N 0.322 120.753 120.500 -0.116 0.000 2.062 205 R HA 0.013 4.353 4.340 -0.000 0.000 0.226 205 R C 2.456 178.720 176.300 -0.060 0.000 1.125 205 R CA 1.422 57.474 56.100 -0.080 0.000 0.966 205 R CB -0.311 29.940 30.300 -0.083 0.000 0.861 205 R HN 0.310 nan 8.270 nan 0.000 0.433 206 S N 1.134 116.781 115.700 -0.089 0.000 2.382 206 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 206 S C 1.657 176.145 174.600 -0.186 0.000 1.027 206 S CA 1.168 59.255 58.200 -0.188 0.000 0.991 206 S CB -0.342 62.759 63.200 -0.164 0.000 0.823 206 S HN 0.216 nan 8.310 nan 0.000 0.469 207 N N 2.641 121.316 118.700 -0.041 0.000 2.205 207 N HA 0.056 4.796 4.740 -0.000 0.000 0.186 207 N C 1.888 177.381 175.510 -0.029 0.000 1.015 207 N CA 1.451 54.498 53.050 -0.005 0.000 0.862 207 N CB -0.893 37.609 38.487 0.026 0.000 0.986 207 N HN 0.649 nan 8.380 nan 0.000 0.429 208 A N 0.722 123.539 122.820 -0.005 0.000 1.854 208 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 208 A C 2.108 179.722 177.584 0.051 0.000 1.192 208 A CA 1.030 53.078 52.037 0.017 0.000 0.611 208 A CB -1.135 17.870 19.000 0.008 0.000 0.832 208 A HN 0.596 nan 8.150 nan 0.000 0.442 209 W N 0.227 121.456 121.300 -0.119 0.000 2.388 209 W HA -0.195 4.465 4.660 -0.000 0.000 0.294 209 W C 1.893 178.412 176.519 -0.001 0.000 1.212 209 W CA 1.875 59.172 57.345 -0.081 0.000 1.271 209 W CB -0.509 28.873 29.460 -0.131 0.000 1.126 209 W HN 0.520 nan 8.180 nan 0.000 0.535 210 H N 0.516 119.469 119.070 -0.194 0.000 2.387 210 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 210 H C 1.352 176.495 175.328 -0.308 0.000 1.099 210 H CA 1.643 57.513 56.048 -0.298 0.000 1.315 210 H CB -0.445 29.248 29.762 -0.114 0.000 1.380 210 H HN 0.281 nan 8.280 nan 0.000 0.513 211 N N -0.241 118.394 118.700 -0.108 0.000 2.171 211 N HA 0.076 4.816 4.740 -0.000 0.000 0.212 211 N C 0.145 175.564 175.510 -0.151 0.000 1.184 211 N CA -0.037 52.939 53.050 -0.123 0.000 0.888 211 N CB 1.487 39.907 38.487 -0.112 0.000 1.038 211 N HN 0.158 nan 8.380 nan 0.000 0.517 212 L N 1.044 122.162 121.223 -0.174 0.000 3.677 212 L HA -0.215 4.125 4.340 -0.000 0.000 0.464 212 L C -0.245 176.566 176.870 -0.098 0.000 1.278 212 L CA 0.554 55.300 54.840 -0.157 0.000 0.806 212 L CB -1.639 40.217 42.059 -0.337 0.000 1.610 212 L HN 0.314 nan 8.230 nan 0.000 0.867 213 M N -2.775 116.818 119.600 -0.012 0.000 2.593 213 M HA 0.585 5.065 4.480 -0.000 0.000 0.290 213 M C -0.491 175.865 176.300 0.093 0.000 1.244 213 M CA -0.992 54.337 55.300 0.049 0.000 0.857 213 M CB 1.674 34.293 32.600 0.031 0.000 1.738 213 M HN -0.072 nan 8.290 nan 0.000 0.461 214 Y N 0.897 121.257 120.300 0.100 0.000 2.379 214 Y HA 0.405 4.955 4.550 -0.000 0.000 0.337 214 Y C 0.752 176.692 175.900 0.067 0.000 1.238 214 Y CA 0.619 58.765 58.100 0.076 0.000 1.405 214 Y CB 1.000 39.489 38.460 0.047 0.000 1.310 214 Y HN 0.708 nan 8.280 nan 0.000 0.569 215 T N -0.420 114.245 114.554 0.186 0.000 2.848 215 T HA 0.691 5.041 4.350 -0.000 0.000 0.285 215 T C -1.225 173.504 174.700 0.048 0.000 0.995 215 T CA -0.895 61.275 62.100 0.118 0.000 0.970 215 T CB 0.987 69.894 68.868 0.064 0.000 0.976 215 T HN 0.308 nan 8.240 nan 0.000 0.441 216 V N 3.005 122.923 119.914 0.007 0.000 2.407 216 V HA 0.676 4.796 4.120 -0.000 0.000 0.291 216 V C -0.280 175.778 176.094 -0.061 0.000 1.018 216 V CA -0.637 61.644 62.300 -0.032 0.000 0.842 216 V CB 1.435 33.237 31.823 -0.034 0.000 0.996 216 V HN 1.116 nan 8.190 nan 0.000 0.426 217 S N 3.380 119.052 115.700 -0.046 0.000 2.536 217 S HA 0.820 5.290 4.470 -0.000 0.000 0.287 217 S C -0.898 173.885 174.600 0.305 0.000 1.101 217 S CA -0.672 57.542 58.200 0.023 0.000 0.950 217 S CB 2.298 65.320 63.200 -0.296 0.000 1.056 217 S HN 0.618 nan 8.310 nan 0.000 0.481 218 V N 2.557 122.706 119.914 0.391 0.000 2.932 218 V HA 0.638 4.758 4.120 -0.000 0.000 0.307 218 V C -1.359 174.846 176.094 0.186 0.000 1.147 218 V CA -0.585 61.898 62.300 0.305 0.000 0.951 218 V CB 2.373 34.250 31.823 0.089 0.000 1.031 218 V HN 0.948 nan 8.190 nan 0.000 0.426 219 N N 3.129 121.815 118.700 -0.023 0.000 2.402 219 N HA 0.688 5.428 4.740 -0.000 0.000 0.294 219 N C -0.452 175.044 175.510 -0.024 0.000 1.203 219 N CA -0.595 52.379 53.050 -0.128 0.000 0.838 219 N CB 1.680 39.895 38.487 -0.453 0.000 1.306 219 N HN 0.643 nan 8.380 nan 0.000 0.510 220 L N 0.744 121.983 121.223 0.026 0.000 2.636 220 L HA 0.523 4.863 4.340 -0.000 0.000 0.163 220 L C 0.825 177.753 176.870 0.097 0.000 1.052 220 L CA 0.986 55.881 54.840 0.092 0.000 1.170 220 L CB -0.059 42.089 42.059 0.149 0.000 1.864 220 L HN 0.842 nan 8.230 nan 0.000 0.472 221 A N -2.222 120.668 122.820 0.117 0.000 1.690 221 A HA 0.623 4.943 4.320 -0.000 0.000 0.213 221 A C 0.420 178.111 177.584 0.178 0.000 1.785 221 A CA 0.594 52.672 52.037 0.068 0.000 1.230 221 A CB -0.392 18.490 19.000 -0.196 0.000 1.175 221 A HN 0.711 nan 8.150 nan 0.000 0.468 222 G N -2.143 106.820 108.800 0.272 0.000 2.680 222 G HA2 0.519 4.479 3.960 -0.000 0.000 0.290 222 G HA3 0.519 4.479 3.960 -0.000 0.000 0.290 222 G C -0.465 174.816 174.900 0.635 0.000 1.355 222 G CA 0.349 45.699 45.100 0.415 0.000 0.903 222 G HN 1.084 nan 8.290 nan 0.000 0.474 223 Y N -1.893 118.745 120.300 0.565 0.000 2.493 223 Y HA 0.233 4.783 4.550 -0.000 0.000 0.295 223 Y C 0.693 176.703 175.900 0.184 0.000 0.999 223 Y CA 0.630 58.910 58.100 0.301 0.000 1.010 223 Y CB 0.350 38.937 38.460 0.212 0.000 1.402 223 Y HN 0.405 nan 8.280 nan 0.000 0.586 224 D N 0.868 120.976 120.400 -0.487 0.000 2.690 224 D HA 0.125 4.765 4.640 -0.000 0.000 0.236 224 D C 0.254 176.446 176.300 -0.180 0.000 1.218 224 D CA 0.236 53.964 54.000 -0.454 0.000 0.829 224 D CB -0.580 39.745 40.800 -0.792 0.000 1.009 224 D HN 0.482 nan 8.370 nan 0.000 0.482 225 N N -0.508 118.142 118.700 -0.084 0.000 2.882 225 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 225 N C 0.010 175.472 175.510 -0.080 0.000 1.079 225 N CA 0.891 53.917 53.050 -0.040 0.000 0.800 225 N CB -1.049 37.429 38.487 -0.015 0.000 1.124 225 N HN 0.340 nan 8.380 nan 0.000 0.557 226 V N -0.986 118.791 119.914 -0.228 0.000 5.721 226 V HA 0.057 4.177 4.120 -0.000 0.000 0.868 226 V C 0.515 176.316 176.094 -0.488 0.000 2.521 226 V CA 0.491 62.639 62.300 -0.253 0.000 4.146 226 V CB -0.957 30.825 31.823 -0.068 0.000 0.803 226 V HN 0.236 nan 8.190 nan 0.000 0.578 227 F N 1.610 121.008 119.950 -0.921 0.000 2.258 227 F HA 0.430 4.957 4.527 -0.000 0.000 0.262 227 F C 0.547 175.836 175.800 -0.851 0.000 1.124 227 F CA 1.713 59.362 58.000 -0.585 0.000 1.069 227 F CB 0.278 39.078 39.000 -0.333 0.000 1.081 227 F HN 0.260 nan 8.300 nan 0.000 0.555 228 Y N -0.297 119.012 120.300 -1.652 0.000 3.027 228 Y HA -0.141 4.409 4.550 -0.000 0.000 0.146 228 Y C -1.806 172.992 175.900 -1.836 0.000 1.924 228 Y CA -0.253 56.965 58.100 -1.471 0.000 1.039 228 Y CB -3.303 34.636 38.460 -0.868 0.000 1.555 228 Y HN 0.421 nan 8.280 nan 0.000 0.371 229 Y N -0.572 118.929 120.300 -1.332 0.000 2.489 229 Y HA 0.556 5.105 4.550 -0.000 0.000 0.339 229 Y C -0.185 175.600 175.900 -0.192 0.000 1.135 229 Y CA -1.167 56.660 58.100 -0.456 0.000 1.321 229 Y CB -0.013 38.309 38.460 -0.230 0.000 1.098 229 Y HN 0.194 nan 8.280 nan 0.000 0.590 230 F N -0.709 119.314 119.950 0.122 0.000 2.675 230 F HA 0.389 4.916 4.527 -0.000 0.000 0.315 230 F C 1.807 177.630 175.800 0.038 0.000 0.888 230 F CA 0.139 58.248 58.000 0.181 0.000 1.100 230 F CB 0.079 39.226 39.000 0.246 0.000 0.908 230 F HN 0.472 nan 8.300 nan 0.000 0.657 231 G N 0.014 108.914 108.800 0.166 0.000 2.631 231 G HA2 0.346 4.306 3.960 -0.000 0.000 0.271 231 G HA3 0.346 4.306 3.960 -0.000 0.000 0.271 231 G C 0.412 175.279 174.900 -0.054 0.000 1.302 231 G CA 0.066 45.155 45.100 -0.018 0.000 1.002 231 G HN 0.129 nan 8.290 nan 0.000 0.519 232 E N -1.190 118.931 120.200 -0.133 0.000 3.762 232 E HA 0.313 4.663 4.350 -0.000 0.000 0.198 232 E C 0.744 177.434 176.600 0.149 0.000 1.298 232 E CA 0.653 57.078 56.400 0.042 0.000 1.439 232 E CB 0.304 30.089 29.700 0.141 0.000 2.030 232 E HN 1.455 nan 8.360 nan 0.000 0.547 233 G N 2.512 111.514 108.800 0.337 0.000 3.409 233 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.686 233 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.686 233 G C -0.621 174.412 174.900 0.222 0.000 1.017 233 G CA 0.235 45.495 45.100 0.266 0.000 0.854 233 G HN 0.147 nan 8.290 nan 0.000 0.508 234 Q N 1.009 120.906 119.800 0.161 0.000 2.295 234 Q HA 0.657 4.997 4.340 -0.000 0.000 0.268 234 Q C -0.946 175.040 176.000 -0.024 0.000 1.010 234 Q CA -1.015 54.812 55.803 0.040 0.000 0.856 234 Q CB 1.744 30.463 28.738 -0.031 0.000 1.349 234 Q HN 0.684 nan 8.270 nan 0.000 0.412 235 I N 3.099 123.654 120.570 -0.025 0.000 2.389 235 I HA 0.458 4.627 4.170 -0.000 0.000 0.288 235 I C -0.725 175.386 176.117 -0.010 0.000 0.999 235 I CA -0.723 60.565 61.300 -0.019 0.000 1.129 235 I CB 1.478 39.458 38.000 -0.034 0.000 1.288 235 I HN 0.601 nan 8.210 nan 0.000 0.444 236 C N 4.577 123.877 119.300 0.000 0.000 2.435 236 C HA 0.444 4.904 4.460 -0.000 0.000 0.333 236 C C 0.566 175.504 174.990 -0.087 0.000 1.202 236 C CA -0.696 58.297 59.018 -0.042 0.000 1.830 236 C CB 1.213 28.915 27.740 -0.064 0.000 2.326 236 C HN 0.681 nan 8.230 nan 0.000 0.507 237 N N 0.392 118.964 118.700 -0.215 0.000 2.354 237 N HA 0.215 4.955 4.740 -0.000 0.000 0.246 237 N C 0.722 175.928 175.510 -0.507 0.000 1.285 237 N CA -0.699 52.043 53.050 -0.514 0.000 0.925 237 N CB 0.246 38.448 38.487 -0.474 0.000 1.174 237 N HN 0.612 nan 8.380 nan 0.000 0.478 238 F N -0.556 119.046 119.950 -0.579 0.000 2.451 238 F HA 0.082 4.609 4.527 -0.000 0.000 0.299 238 F C 1.217 176.969 175.800 -0.079 0.000 1.101 238 F CA 0.487 58.278 58.000 -0.348 0.000 1.436 238 F CB -0.542 38.221 39.000 -0.395 0.000 1.074 238 F HN 0.441 nan 8.300 nan 0.000 0.553 239 D N -0.877 119.348 120.400 -0.291 0.000 2.339 239 D HA 0.254 4.894 4.640 -0.000 0.000 0.217 239 D C 1.809 178.193 176.300 0.140 0.000 1.050 239 D CA 0.463 54.587 54.000 0.206 0.000 0.856 239 D CB 0.062 40.925 40.800 0.104 0.000 0.922 239 D HN 0.434 nan 8.370 nan 0.000 0.518 240 G N -0.675 108.128 108.800 0.005 0.000 2.176 240 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.232 240 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.232 240 G C 0.314 175.147 174.900 -0.112 0.000 0.986 240 G CA 0.146 45.228 45.100 -0.030 0.000 0.643 240 G HN 0.411 nan 8.290 nan 0.000 0.522 241 T N 2.594 117.058 114.554 -0.150 0.000 2.814 241 T HA 0.476 4.826 4.350 -0.000 0.000 0.297 241 T C 0.663 175.299 174.700 -0.107 0.000 0.956 241 T CA 0.649 62.668 62.100 -0.135 0.000 1.123 241 T CB 1.188 69.968 68.868 -0.146 0.000 0.902 241 T HN 0.247 nan 8.240 nan 0.000 0.528 242 T N 4.831 119.339 114.554 -0.076 0.000 2.834 242 T HA 0.200 4.550 4.350 -0.000 0.000 0.298 242 T C 1.367 176.044 174.700 -0.038 0.000 0.966 242 T CA -0.317 61.753 62.100 -0.051 0.000 1.141 242 T CB 0.382 69.231 68.868 -0.032 0.000 0.905 242 T HN 0.427 nan 8.240 nan 0.000 0.535 243 L N 2.901 124.106 121.223 -0.029 0.000 2.349 243 L HA 0.294 4.634 4.340 -0.000 0.000 0.200 243 L C 0.139 177.003 176.870 -0.011 0.000 1.064 243 L CA 0.209 55.038 54.840 -0.018 0.000 0.821 243 L CB 0.325 42.377 42.059 -0.011 0.000 1.027 243 L HN 0.364 nan 8.230 nan 0.000 0.476 244 V N 0.171 120.076 119.914 -0.015 0.000 2.638 244 V HA 0.412 4.532 4.120 -0.000 0.000 0.306 244 V C -1.098 174.996 176.094 -0.001 0.000 1.052 244 V CA -0.541 61.751 62.300 -0.014 0.000 0.885 244 V CB 1.878 33.678 31.823 -0.038 0.000 0.999 244 V HN 0.112 nan 8.190 nan 0.000 0.424 245 Q N 2.554 122.361 119.800 0.012 0.000 2.320 245 Q HA 0.664 5.004 4.340 -0.000 0.000 0.268 245 Q C -0.092 175.891 176.000 -0.029 0.000 1.023 245 Q CA -0.007 55.818 55.803 0.037 0.000 0.744 245 Q CB 1.777 30.564 28.738 0.082 0.000 1.246 245 Q HN 0.981 nan 8.270 nan 0.000 0.462 246 G N 2.426 111.197 108.800 -0.049 0.000 2.507 246 G HA2 0.356 4.316 3.960 -0.000 0.000 0.271 246 G HA3 0.356 4.316 3.960 -0.000 0.000 0.271 246 G C -0.485 174.351 174.900 -0.107 0.000 1.189 246 G CA -0.185 44.789 45.100 -0.210 0.000 0.859 246 G HN 0.813 nan 8.290 nan 0.000 0.542 247 H N 0.180 119.302 119.070 0.087 0.000 3.232 247 H HA 0.428 4.984 4.556 -0.000 0.000 0.162 247 H C 1.111 176.490 175.328 0.084 0.000 1.531 247 H CA -0.582 55.517 56.048 0.084 0.000 1.665 247 H CB 0.378 30.185 29.762 0.074 0.000 1.218 247 H HN 0.417 nan 8.280 nan 0.000 0.888 248 R N 0.847 121.485 120.500 0.230 0.000 2.662 248 R HA 0.266 4.606 4.340 -0.000 0.000 0.396 248 R C -1.176 175.225 176.300 0.169 0.000 1.096 248 R CA -0.318 55.877 56.100 0.158 0.000 1.081 248 R CB -1.144 29.239 30.300 0.139 0.000 1.382 248 R HN 0.455 nan 8.270 nan 0.000 0.580 249 N N 2.610 121.410 118.700 0.167 0.000 2.417 249 N HA 0.372 5.112 4.740 -0.000 0.000 0.300 249 N C -2.690 172.850 175.510 0.051 0.000 1.102 249 N CA -1.712 51.437 53.050 0.165 0.000 0.886 249 N CB 2.169 40.782 38.487 0.210 0.000 1.203 249 N HN 0.037 nan 8.380 nan 0.000 0.496 250 P HA -0.035 nan 4.420 nan 0.000 0.271 250 P C -0.443 176.848 177.300 -0.014 0.000 1.216 250 P CA 0.302 63.273 63.100 -0.215 0.000 0.776 250 P CB 0.372 31.830 31.700 -0.403 0.000 0.881 251 W N -1.286 119.968 121.300 -0.076 0.000 1.619 251 W HA -0.173 4.487 4.660 -0.000 0.000 0.250 251 W C 0.469 176.996 176.519 0.013 0.000 1.014 251 W CA 0.483 57.813 57.345 -0.025 0.000 0.427 251 W CB -1.776 27.660 29.460 -0.040 0.000 2.027 251 W HN 0.398 nan 8.180 nan 0.000 1.216 252 E N 1.869 122.177 120.200 0.181 0.000 2.351 252 E HA 0.305 4.655 4.350 -0.000 0.000 0.266 252 E C 0.279 176.923 176.600 0.073 0.000 1.031 252 E CA -0.062 56.407 56.400 0.115 0.000 0.911 252 E CB 0.226 29.963 29.700 0.061 0.000 0.986 252 E HN 0.140 nan 8.360 nan 0.000 0.446 253 I N 4.372 124.984 120.570 0.071 0.000 2.385 253 I HA 0.197 4.366 4.170 -0.000 0.000 0.294 253 I C -0.467 175.622 176.117 -0.047 0.000 0.988 253 I CA -0.997 60.312 61.300 0.016 0.000 1.265 253 I CB 1.683 39.718 38.000 0.060 0.000 1.388 253 I HN 0.274 nan 8.210 nan 0.000 0.480 254 V N 5.062 124.919 119.914 -0.095 0.000 2.313 254 V HA 0.311 4.431 4.120 -0.000 0.000 0.278 254 V C 0.200 176.190 176.094 -0.174 0.000 1.017 254 V CA -0.382 61.853 62.300 -0.109 0.000 0.823 254 V CB 1.393 33.175 31.823 -0.069 0.000 1.010 254 V HN 0.906 nan 8.190 nan 0.000 0.443 255 T N 1.463 115.897 114.554 -0.201 0.000 2.918 255 T HA 0.947 5.297 4.350 -0.000 0.000 0.286 255 T C 0.009 174.596 174.700 -0.189 0.000 1.026 255 T CA -0.540 61.395 62.100 -0.276 0.000 1.031 255 T CB 2.233 70.824 68.868 -0.461 0.000 1.046 255 T HN 1.075 nan 8.240 nan 0.000 0.479 256 G N 0.532 109.201 108.800 -0.219 0.000 2.556 256 G HA2 0.466 4.426 3.960 -0.000 0.000 0.294 256 G HA3 0.466 4.426 3.960 -0.000 0.000 0.294 256 G C -1.743 172.963 174.900 -0.323 0.000 1.516 256 G CA -0.941 44.034 45.100 -0.209 0.000 0.824 256 G HN 0.777 nan 8.290 nan 0.000 0.535 257 E N 0.221 120.208 120.200 -0.356 0.000 2.283 257 E HA 0.442 4.792 4.350 -0.000 0.000 0.278 257 E C -0.213 175.824 176.600 -0.937 0.000 1.027 257 E CA -0.564 55.487 56.400 -0.581 0.000 0.843 257 E CB 1.722 31.167 29.700 -0.426 0.000 1.062 257 E HN 0.215 nan 8.360 nan 0.000 0.401 258 I N 3.067 122.908 120.570 -1.215 0.000 2.433 258 I HA 0.197 4.367 4.170 -0.000 0.000 0.292 258 I C -0.862 174.583 176.117 -1.120 0.000 1.001 258 I CA -0.843 59.630 61.300 -1.378 0.000 1.119 258 I CB 0.735 37.779 38.000 -1.593 0.000 1.289 258 I HN 0.499 nan 8.210 nan 0.000 0.438 259 Y N 6.341 126.382 120.300 -0.433 0.000 2.919 259 Y HA 0.371 4.921 4.550 -0.000 0.000 0.341 259 Y C -1.790 174.124 175.900 0.025 0.000 1.045 259 Y CA -2.651 55.389 58.100 -0.098 0.000 1.218 259 Y CB 0.367 38.864 38.460 0.063 0.000 1.137 259 Y HN 0.403 nan 8.280 nan 0.000 0.577 260 P HA -0.162 nan 4.420 nan 0.000 0.220 260 P C 1.706 179.065 177.300 0.099 0.000 1.148 260 P CA 1.088 64.259 63.100 0.118 0.000 0.803 260 P CB 0.577 32.330 31.700 0.089 0.000 0.782 261 K N -0.288 120.163 120.400 0.085 0.000 2.147 261 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 261 K C 1.892 178.475 176.600 -0.028 0.000 1.049 261 K CA 1.511 57.811 56.287 0.021 0.000 0.936 261 K CB -0.967 31.550 32.500 0.029 0.000 0.722 261 K HN -0.033 nan 8.250 nan 0.000 0.446 262 M N -0.215 119.405 119.600 0.034 0.000 2.229 262 M HA -0.006 4.474 4.480 -0.000 0.000 0.264 262 M C 2.162 178.147 176.300 -0.526 0.000 1.063 262 M CA 1.582 56.848 55.300 -0.057 0.000 1.114 262 M CB -1.143 31.595 32.600 0.230 0.000 1.387 262 M HN 0.245 nan 8.290 nan 0.000 0.420 263 A N 0.379 122.899 122.820 -0.500 0.000 1.898 263 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 263 A C 1.881 179.120 177.584 -0.575 0.000 1.181 263 A CA 1.656 53.179 52.037 -0.856 0.000 0.620 263 A CB -0.558 18.286 19.000 -0.261 0.000 0.819 263 A HN 0.369 nan 8.150 nan 0.000 0.442 264 D N 0.353 120.569 120.400 -0.307 0.000 2.097 264 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 264 D C 1.562 177.710 176.300 -0.254 0.000 0.989 264 D CA 1.257 55.119 54.000 -0.230 0.000 0.827 264 D CB -0.452 40.269 40.800 -0.131 0.000 0.966 264 D HN 0.330 nan 8.370 nan 0.000 0.456 265 N N 0.952 119.506 118.700 -0.244 0.000 2.149 265 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 265 N C 1.707 177.058 175.510 -0.266 0.000 1.019 265 N CA 1.293 54.227 53.050 -0.193 0.000 0.857 265 N CB -0.423 37.990 38.487 -0.122 0.000 0.997 265 N HN 0.143 nan 8.380 nan 0.000 0.426 266 A N 1.029 123.531 122.820 -0.530 0.000 1.933 266 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 266 A C 2.198 179.385 177.584 -0.661 0.000 1.175 266 A CA 1.139 52.643 52.037 -0.888 0.000 0.628 266 A CB -0.340 17.750 19.000 -1.518 0.000 0.814 266 A HN 0.234 nan 8.150 nan 0.000 0.444 267 R N -0.764 119.453 120.500 -0.471 0.000 2.148 267 R HA 0.091 4.431 4.340 -0.000 0.000 0.223 267 R C 1.754 177.941 176.300 -0.188 0.000 1.088 267 R CA 1.041 56.968 56.100 -0.288 0.000 0.985 267 R CB -0.275 29.880 30.300 -0.241 0.000 0.880 267 R HN 0.511 nan 8.270 nan 0.000 0.451 268 L N -0.494 120.626 121.223 -0.171 0.000 2.168 268 L HA -0.017 4.323 4.340 -0.000 0.000 0.203 268 L C 2.455 179.283 176.870 -0.069 0.000 1.078 268 L CA 1.044 55.811 54.840 -0.122 0.000 0.780 268 L CB -0.260 41.736 42.059 -0.104 0.000 0.939 268 L HN 0.199 nan 8.230 nan 0.000 0.451 269 S N -1.770 113.926 115.700 -0.006 0.000 2.404 269 S HA -0.047 4.423 4.470 -0.000 0.000 0.223 269 S C 0.523 175.244 174.600 0.202 0.000 1.040 269 S CA -0.398 57.857 58.200 0.092 0.000 0.957 269 S CB -0.477 62.807 63.200 0.140 0.000 0.826 269 S HN 0.160 nan 8.310 nan 0.000 0.491 270 W N 2.246 123.513 121.300 -0.055 0.000 2.209 270 W HA 0.525 5.185 4.660 -0.000 0.000 0.344 270 W C 1.457 177.948 176.519 -0.046 0.000 1.285 270 W CA 0.141 57.471 57.345 -0.025 0.000 1.267 270 W CB -0.088 29.371 29.460 -0.001 0.000 1.167 270 W HN 0.351 nan 8.180 nan 0.000 0.574 271 G N 0.953 109.835 108.800 0.136 0.000 2.894 271 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.202 271 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.202 271 G C 1.163 176.113 174.900 0.082 0.000 1.130 271 G CA -0.126 45.015 45.100 0.068 0.000 0.820 271 G HN 0.404 nan 8.290 nan 0.000 0.647 272 L N 0.580 121.826 121.223 0.037 0.000 2.056 272 L HA 0.063 4.403 4.340 -0.000 0.000 0.207 272 L C 2.039 178.973 176.870 0.106 0.000 1.078 272 L CA 1.206 56.073 54.840 0.046 0.000 0.749 272 L CB -0.132 41.922 42.059 -0.009 0.000 0.901 272 L HN 0.254 nan 8.230 nan 0.000 0.433 273 E N -0.857 119.429 120.200 0.144 0.000 2.437 273 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 273 E C 0.101 176.883 176.600 0.304 0.000 1.029 273 E CA -0.222 56.344 56.400 0.276 0.000 0.948 273 E CB 0.051 29.989 29.700 0.396 0.000 1.082 273 E HN 0.151 nan 8.360 nan 0.000 0.456 274 N N 1.390 120.240 118.700 0.250 0.000 3.245 274 N HA 0.076 4.816 4.740 -0.000 0.000 0.296 274 N C -0.130 175.449 175.510 0.115 0.000 1.254 274 N CA 0.047 53.203 53.050 0.178 0.000 1.190 274 N CB -0.078 38.510 38.487 0.168 0.000 1.460 274 N HN 0.279 nan 8.380 nan 0.000 0.538 275 N N 0.822 119.524 118.700 0.003 0.000 2.244 275 N HA -0.075 4.665 4.740 -0.000 0.000 0.183 275 N C 1.765 177.278 175.510 0.006 0.000 1.016 275 N CA 0.466 53.511 53.050 -0.008 0.000 0.866 275 N CB 0.435 38.865 38.487 -0.095 0.000 0.980 275 N HN 0.430 nan 8.380 nan 0.000 0.430 276 I N 0.029 120.594 120.570 -0.009 0.000 2.493 276 I HA -0.272 3.898 4.170 -0.000 0.000 0.254 276 I C 1.826 178.015 176.117 0.120 0.000 1.160 276 I CA 1.123 62.437 61.300 0.024 0.000 1.445 276 I CB 0.049 38.044 38.000 -0.009 0.000 1.086 276 I HN 0.194 nan 8.210 nan 0.000 0.433 277 Y N 1.581 121.905 120.300 0.039 0.000 2.314 277 Y HA -0.112 4.438 4.550 -0.000 0.000 0.294 277 Y C 2.243 178.254 175.900 0.184 0.000 1.119 277 Y CA 1.289 59.459 58.100 0.116 0.000 1.179 277 Y CB -0.277 38.214 38.460 0.052 0.000 1.025 277 Y HN 0.187 nan 8.280 nan 0.000 0.541 278 N N 0.679 119.470 118.700 0.151 0.000 2.289 278 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 278 N C 1.817 177.319 175.510 -0.013 0.000 1.016 278 N CA 1.253 54.346 53.050 0.071 0.000 0.872 278 N CB -0.492 38.057 38.487 0.103 0.000 0.973 278 N HN 0.402 nan 8.380 nan 0.000 0.433 279 L N 0.615 121.824 121.223 -0.022 0.000 2.083 279 L HA 0.002 4.342 4.340 -0.000 0.000 0.209 279 L C 1.719 178.526 176.870 -0.105 0.000 1.083 279 L CA 1.649 56.458 54.840 -0.052 0.000 0.752 279 L CB -0.701 41.332 42.059 -0.044 0.000 0.899 279 L HN 0.123 nan 8.230 nan 0.000 0.433 280 G N -3.202 105.485 108.800 -0.187 0.000 3.159 280 G HA2 0.061 4.021 3.960 -0.000 0.000 0.232 280 G HA3 0.061 4.021 3.960 -0.000 0.000 0.232 280 G C -0.343 174.146 174.900 -0.684 0.000 1.116 280 G CA -0.006 44.868 45.100 -0.376 0.000 0.767 280 G HN 0.596 nan 8.290 nan 0.000 0.547 281 H N -0.123 118.818 119.070 -0.216 0.000 2.825 281 H HA 0.313 4.869 4.556 -0.000 0.000 0.226 281 H C 0.651 175.904 175.328 -0.125 0.000 1.414 281 H CA -0.858 55.060 56.048 -0.216 0.000 1.198 281 H CB 0.339 29.797 29.762 -0.507 0.000 2.013 281 H HN 0.084 nan 8.280 nan 0.000 0.530 290 G N 0.096 108.873 108.800 -0.038 0.000 2.733 290 G HA2 0.243 4.203 3.960 -0.000 0.000 0.686 290 G HA3 0.243 4.203 3.960 -0.000 0.000 0.686 290 G C -0.319 174.439 174.900 -0.238 0.000 1.373 290 G CA -0.074 44.983 45.100 -0.071 0.000 0.838 290 G HN 0.960 nan 8.290 nan 0.000 0.588 291 E N 0.154 120.256 120.200 -0.164 0.000 2.217 291 E HA 0.431 4.781 4.350 -0.000 0.000 0.279 291 E C 1.334 177.839 176.600 -0.158 0.000 1.068 291 E CA 0.060 56.355 56.400 -0.175 0.000 0.882 291 E CB 0.067 29.717 29.700 -0.085 0.000 1.039 291 E HN 0.568 nan 8.360 nan 0.000 0.418 292 H N 2.121 121.143 119.070 -0.080 0.000 2.462 292 H HA -0.015 4.541 4.556 -0.000 0.000 0.292 292 H C 0.017 175.281 175.328 -0.106 0.000 1.049 292 H CA 0.718 56.690 56.048 -0.128 0.000 1.334 292 H CB 0.349 30.051 29.762 -0.101 0.000 1.404 292 H HN 0.447 nan 8.280 nan 0.000 0.544 293 D N -0.046 120.372 120.400 0.031 0.000 2.325 293 D HA 0.198 4.838 4.640 -0.000 0.000 0.251 293 D C 0.758 177.045 176.300 -0.021 0.000 1.196 293 D CA 0.025 54.025 54.000 -0.000 0.000 0.866 293 D CB 1.033 41.833 40.800 -0.001 0.000 1.101 293 D HN 0.279 nan 8.370 nan 0.000 0.476 294 A N 3.511 126.314 122.820 -0.029 0.000 2.168 294 A HA 0.287 4.607 4.320 -0.000 0.000 0.215 294 A C 1.511 179.081 177.584 -0.023 0.000 1.152 294 A CA 0.549 52.566 52.037 -0.033 0.000 0.716 294 A CB -0.705 18.271 19.000 -0.041 0.000 0.794 294 A HN 0.995 nan 8.150 nan 0.000 0.465 295 G N -0.483 108.305 108.800 -0.019 0.000 2.381 295 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.281 295 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.281 295 G C 0.313 175.205 174.900 -0.013 0.000 0.984 295 G CA 0.088 45.179 45.100 -0.015 0.000 1.339 295 G HN 1.137 nan 8.290 nan 0.000 0.485 296 L N -1.540 119.674 121.223 -0.015 0.000 4.179 296 L HA -0.215 4.124 4.340 -0.000 0.000 0.418 296 L C 1.742 178.603 176.870 -0.015 0.000 1.168 296 L CA 2.578 57.408 54.840 -0.017 0.000 0.972 296 L CB -2.513 39.534 42.059 -0.020 0.000 2.005 296 L HN 1.412 nan 8.230 nan 0.000 0.935 300 K N 2.848 123.241 120.400 -0.011 0.000 2.449 300 K HA 0.214 4.534 4.320 -0.000 0.000 0.237 300 K C -0.391 176.216 176.600 0.012 0.000 1.265 300 K CA -0.403 55.883 56.287 -0.002 0.000 1.193 300 K CB 0.302 32.799 32.500 -0.005 0.000 1.515 300 K HN 0.475 nan 8.250 nan 0.000 0.259 301 D N 1.337 121.745 120.400 0.012 0.000 2.084 301 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 301 D C 1.600 177.955 176.300 0.093 0.000 0.990 301 D CA 0.969 54.986 54.000 0.027 0.000 0.826 301 D CB 0.030 40.812 40.800 -0.028 0.000 0.971 301 D HN 0.340 nan 8.370 nan 0.000 0.453 302 L N 0.949 122.267 121.223 0.158 0.000 2.083 302 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 302 L C 2.125 179.042 176.870 0.078 0.000 1.083 302 L CA 1.532 56.477 54.840 0.176 0.000 0.752 302 L CB -0.764 41.412 42.059 0.195 0.000 0.899 302 L HN -0.030 nan 8.230 nan 0.000 0.433 303 A N -0.827 122.022 122.820 0.049 0.000 1.930 303 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 303 A C 2.260 179.856 177.584 0.019 0.000 1.175 303 A CA 1.417 53.466 52.037 0.020 0.000 0.627 303 A CB -0.896 18.105 19.000 0.003 0.000 0.815 303 A HN 0.489 nan 8.150 nan 0.000 0.443 304 A N -1.692 121.143 122.820 0.024 0.000 2.251 304 A HA 0.420 4.740 4.320 -0.000 0.000 0.209 304 A C 1.686 179.286 177.584 0.026 0.000 1.187 304 A CA 1.102 53.151 52.037 0.019 0.000 0.823 304 A CB -0.963 18.045 19.000 0.013 0.000 0.846 304 A HN 1.881 nan 8.150 nan 0.000 0.486 305 G N 0.539 109.364 108.800 0.041 0.000 2.176 305 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 305 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 305 G C 0.351 175.285 174.900 0.056 0.000 1.024 305 G CA 0.664 45.792 45.100 0.047 0.000 0.755 305 G HN 0.983 nan 8.290 nan 0.000 0.507 306 K N -0.622 119.817 120.400 0.064 0.000 2.758 306 K HA 0.347 4.667 4.320 -0.000 0.000 0.208 306 K C 0.237 176.874 176.600 0.062 0.000 1.091 306 K CA -1.001 55.315 56.287 0.048 0.000 1.059 306 K CB 0.523 33.031 32.500 0.014 0.000 0.801 306 K HN 0.300 nan 8.250 nan 0.000 0.470 307 Y N 2.902 123.190 120.300 -0.020 0.000 2.632 307 Y HA -0.033 4.517 4.550 -0.000 0.000 0.329 307 Y C -0.448 175.420 175.900 -0.052 0.000 1.174 307 Y CA 0.753 58.835 58.100 -0.030 0.000 1.469 307 Y CB 0.543 38.999 38.460 -0.006 0.000 1.242 307 Y HN 0.267 nan 8.280 nan 0.000 0.540 308 K N 7.243 127.456 120.400 -0.313 0.000 2.651 308 K HA 0.354 4.674 4.320 -0.000 0.000 0.259 308 K C -1.972 174.383 176.600 -0.409 0.000 1.017 308 K CA -0.514 55.636 56.287 -0.229 0.000 0.897 308 K CB 0.700 33.118 32.500 -0.137 0.000 1.262 308 K HN 0.727 nan 8.250 nan 0.000 0.460 309 L N 5.542 126.493 121.223 -0.453 0.000 2.417 309 L HA 0.338 4.678 4.340 -0.000 0.000 0.268 309 L C -1.485 174.990 176.870 -0.659 0.000 1.158 309 L CA -2.032 52.354 54.840 -0.756 0.000 0.819 309 L CB 0.783 42.165 42.059 -1.128 0.000 1.112 309 L HN 0.581 nan 8.230 nan 0.000 0.458 310 P HA -0.106 nan 4.420 nan 0.000 0.226 310 P C 0.302 177.592 177.300 -0.017 0.000 1.153 310 P CA 0.900 63.875 63.100 -0.209 0.000 0.777 310 P CB 0.013 31.698 31.700 -0.025 0.000 0.794 311 W N -1.532 119.804 121.300 0.059 0.000 2.966 311 W HA 0.462 5.122 4.660 -0.000 0.000 0.406 311 W C 0.943 177.514 176.519 0.087 0.000 1.027 311 W CA -0.496 56.911 57.345 0.103 0.000 1.930 311 W CB -1.042 28.477 29.460 0.098 0.000 1.144 311 W HN -0.156 nan 8.180 nan 0.000 0.626 312 E N 1.281 121.450 120.200 -0.051 0.000 2.153 312 E HA -0.195 4.154 4.350 -0.000 0.000 0.194 312 E C 1.070 177.676 176.600 0.010 0.000 0.988 312 E CA 1.587 57.977 56.400 -0.018 0.000 0.811 312 E CB -0.002 29.641 29.700 -0.096 0.000 0.746 312 E HN 0.252 nan 8.360 nan 0.000 0.466 313 D N 0.030 120.385 120.400 -0.075 0.000 2.218 313 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 313 D C 1.190 177.323 176.300 -0.277 0.000 0.976 313 D CA 1.092 54.951 54.000 -0.235 0.000 0.853 313 D CB -0.089 40.455 40.800 -0.427 0.000 0.939 313 D HN 0.328 nan 8.370 nan 0.000 0.481 314 H N -0.898 118.239 119.070 0.113 0.000 2.505 314 H HA 0.265 4.820 4.556 -0.000 0.000 0.286 314 H C 0.500 175.898 175.328 0.117 0.000 1.072 314 H CA -0.150 55.960 56.048 0.104 0.000 1.141 314 H CB 0.122 29.948 29.762 0.105 0.000 1.550 314 H HN 0.137 nan 8.280 nan 0.000 0.547 315 M N 0.572 120.292 119.600 0.200 0.000 2.235 315 M HA 0.096 4.576 4.480 -0.000 0.000 0.351 315 M C 1.225 177.594 176.300 0.115 0.000 1.178 315 M CA 0.219 55.627 55.300 0.181 0.000 1.143 315 M CB 1.561 34.281 32.600 0.201 0.000 1.530 315 M HN -0.012 nan 8.290 nan 0.000 0.461 316 K N 1.899 122.357 120.400 0.096 0.000 2.262 316 K HA 0.261 4.581 4.320 -0.000 0.000 0.200 316 K C -0.018 176.611 176.600 0.049 0.000 1.049 316 K CA 0.806 57.130 56.287 0.061 0.000 0.979 316 K CB 0.393 32.920 32.500 0.044 0.000 0.773 316 K HN 0.547 nan 8.250 nan 0.000 0.474 317 I N 1.428 122.036 120.570 0.063 0.000 2.420 317 I HA 0.162 4.332 4.170 -0.000 0.000 0.282 317 I C -0.047 176.113 176.117 0.072 0.000 1.019 317 I CA -0.209 61.125 61.300 0.056 0.000 1.130 317 I CB 1.512 39.543 38.000 0.052 0.000 1.262 317 I HN -0.073 nan 8.210 nan 0.000 0.454 318 K N 3.633 124.068 120.400 0.059 0.000 2.520 318 K HA 0.188 4.508 4.320 -0.000 0.000 0.206 318 K C -0.837 175.790 176.600 0.044 0.000 1.122 318 K CA -0.162 56.160 56.287 0.059 0.000 1.045 318 K CB 0.768 33.300 32.500 0.054 0.000 0.932 318 K HN 0.697 nan 8.250 nan 0.000 0.571 319 D N -2.317 118.109 120.400 0.044 0.000 2.752 319 D HA 0.184 4.824 4.640 -0.000 0.000 0.313 319 D C 0.455 176.797 176.300 0.071 0.000 1.225 319 D CA -0.778 53.247 54.000 0.041 0.000 0.976 319 D CB 0.332 41.145 40.800 0.022 0.000 1.443 319 D HN -0.137 nan 8.370 nan 0.000 0.515 320 G N -1.254 107.604 108.800 0.096 0.000 3.371 320 G HA2 0.150 4.110 3.960 -0.000 0.000 0.248 320 G HA3 0.150 4.110 3.960 -0.000 0.000 0.248 320 G C 0.910 175.918 174.900 0.180 0.000 1.161 320 G CA 0.378 45.607 45.100 0.214 0.000 0.796 320 G HN 0.479 nan 8.290 nan 0.000 0.539 321 S N 0.319 116.056 115.700 0.063 0.000 2.447 321 S HA -0.108 4.362 4.470 -0.000 0.000 0.233 321 S C 2.166 176.740 174.600 -0.043 0.000 1.006 321 S CA 0.748 58.946 58.200 -0.003 0.000 0.957 321 S CB -0.126 63.060 63.200 -0.023 0.000 0.773 321 S HN 0.207 nan 8.310 nan 0.000 0.507 322 I N 0.647 121.188 120.570 -0.049 0.000 2.361 322 I HA -0.051 4.119 4.170 -0.000 0.000 0.251 322 I C 1.336 177.272 176.117 -0.302 0.000 1.133 322 I CA 1.233 62.428 61.300 -0.176 0.000 1.413 322 I CB -0.356 37.518 38.000 -0.211 0.000 1.073 322 I HN 0.274 nan 8.210 nan 0.000 0.424 323 Y N 0.481 120.720 120.300 -0.103 0.000 2.457 323 Y HA 0.406 4.956 4.550 -0.000 0.000 0.263 323 Y C 1.735 177.409 175.900 -0.378 0.000 1.164 323 Y CA 0.253 58.228 58.100 -0.209 0.000 1.274 323 Y CB 0.184 38.544 38.460 -0.167 0.000 1.097 323 Y HN 0.244 nan 8.280 nan 0.000 0.523 324 G N -1.052 107.648 108.800 -0.168 0.000 2.141 324 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.231 324 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.231 324 G C -0.337 174.421 174.900 -0.237 0.000 0.984 324 G CA -0.508 44.468 45.100 -0.207 0.000 0.660 324 G HN 0.206 nan 8.290 nan 0.000 0.525 325 Y N 0.821 121.083 120.300 -0.063 0.000 2.309 325 Y HA 0.482 5.031 4.550 -0.000 0.000 0.327 325 Y C -1.535 174.152 175.900 -0.355 0.000 1.172 325 Y CA -2.291 55.686 58.100 -0.206 0.000 1.280 325 Y CB 0.492 38.886 38.460 -0.110 0.000 1.234 325 Y HN -0.014 nan 8.280 nan 0.000 0.512 326 P HA -0.007 nan 4.420 nan 0.000 0.265 326 P C 0.527 177.613 177.300 -0.356 0.000 1.193 326 P CA 0.241 63.064 63.100 -0.461 0.000 0.765 326 P CB 0.536 31.817 31.700 -0.698 0.000 0.823 327 T N -3.062 111.390 114.554 -0.170 0.000 3.122 327 T HA 0.021 4.371 4.350 -0.000 0.000 0.250 327 T C 0.940 175.614 174.700 -0.044 0.000 1.067 327 T CA 0.486 62.536 62.100 -0.083 0.000 0.966 327 T CB -0.832 68.009 68.868 -0.046 0.000 1.002 327 T HN 0.427 nan 8.240 nan 0.000 0.542 328 T N -1.695 112.831 114.554 -0.047 0.000 3.105 328 T HA 0.553 4.903 4.350 -0.000 0.000 0.253 328 T C 1.353 176.090 174.700 0.061 0.000 1.047 328 T CA 0.155 62.258 62.100 0.006 0.000 0.944 328 T CB -0.377 68.492 68.868 0.002 0.000 1.016 328 T HN 0.909 nan 8.240 nan 0.000 0.544 329 G N 0.711 109.578 108.800 0.112 0.000 2.645 329 G HA2 0.281 4.241 3.960 -0.000 0.000 0.246 329 G HA3 0.281 4.241 3.960 -0.000 0.000 0.246 329 G C 0.464 175.528 174.900 0.274 0.000 1.322 329 G CA -0.184 45.049 45.100 0.221 0.000 0.898 329 G HN 1.907 nan 8.290 nan 0.000 0.573 330 G N -0.957 107.961 108.800 0.197 0.000 2.593 330 G HA2 0.191 4.150 3.960 -0.000 0.000 0.237 330 G HA3 0.191 4.150 3.960 -0.000 0.000 0.237 330 G C 0.049 174.980 174.900 0.051 0.000 1.312 330 G CA 1.150 46.320 45.100 0.117 0.000 0.896 330 G HN 2.052 nan 8.290 nan 0.000 0.574 331 R N 0.511 121.020 120.500 0.014 0.000 2.229 331 R HA 0.694 5.033 4.340 -0.000 0.000 0.328 331 R C -0.279 176.044 176.300 0.039 0.000 1.009 331 R CA -0.289 55.755 56.100 -0.093 0.000 0.864 331 R CB -0.127 30.129 30.300 -0.074 0.000 1.085 331 R HN 1.042 nan 8.270 nan 0.000 0.453 332 F N 0.651 120.591 119.950 -0.016 0.000 2.626 332 F HA 0.699 5.226 4.527 -0.000 0.000 0.311 332 F C 0.675 176.485 175.800 0.016 0.000 1.088 332 F CA -0.996 57.008 58.000 0.007 0.000 0.949 332 F CB 1.531 40.546 39.000 0.024 0.000 1.322 332 F HN 0.556 nan 8.300 nan 0.000 0.461 333 G N 1.017 109.984 108.800 0.279 0.000 2.132 333 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.228 333 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.228 333 G C -0.120 174.834 174.900 0.090 0.000 1.000 333 G CA -0.011 45.207 45.100 0.197 0.000 0.693 333 G HN 1.054 nan 8.290 nan 0.000 0.515 334 K N 0.000 120.441 120.400 0.068 0.000 2.780 334 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 334 K CA 0.000 56.314 56.287 0.045 0.000 0.838 334 K CB 0.000 32.520 32.500 0.033 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543