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 2byj_1_C DATA FIRST_RESID 36 DATA SEQUENCE GPPTSDDIFE REYKYGAHNY HPLPVALERG KGIYLWDVEG RKYFDFLSSI DATA SEQUENCE SAVNQGHCHP KIVNALKSQV DKLTLTSRAF YNNVLGEYEE YITKLFNYHK DATA SEQUENCE VLPMNTGVEA GETACKLARK WGYTVKGIQK YKAKIVFAAG NFWGRTLSAI DATA SEQUENCE SSSTDPTSYD GFGPFMPGFD IIPYNDLPAL ERALQDPNVA AFMVEPIQGE DATA SEQUENCE AGVVVPDPGY LMGVRELCTR HQVLFIADEI QTGLARTGRW LAVDYENVRP DATA SEQUENCE DIVLLGKALS GGLYPVSAVL CDDDIMLTIK PGEHGSTYGG NPLGCRVAIA DATA SEQUENCE ALEVLEEENL AENADKLGII LRNELMKLPS DVVTAVRGKG LLNAIVIKET DATA SEQUENCE KDWDAWKVCL RLRDNGLLAK PTHGDIIRFA PPLVIKEDEL RESIEIINKT DATA SEQUENCE ILSF 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 4.129 3.960 0.282 0.000 0.244 36 G C 0.000 174.894 174.900 -0.009 0.000 0.946 36 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 37 P HA 0.522 nan 4.420 nan 0.000 0.275 37 P C -2.591 174.697 177.300 -0.020 0.000 1.228 37 P CA -0.859 62.231 63.100 -0.015 0.000 0.786 37 P CB 0.197 31.887 31.700 -0.017 0.000 0.927 38 P HA 0.110 nan 4.420 nan 0.000 0.268 38 P C 0.246 177.512 177.300 -0.057 0.000 1.205 38 P CA 0.006 63.084 63.100 -0.035 0.000 0.771 38 P CB 0.305 31.984 31.700 -0.035 0.000 0.858 39 T N 0.626 115.137 114.554 -0.071 0.000 2.788 39 T HA 0.102 4.622 4.350 0.282 0.000 0.280 39 T C 1.603 176.187 174.700 -0.194 0.000 0.984 39 T CA -0.172 61.870 62.100 -0.097 0.000 0.972 39 T CB 0.327 69.151 68.868 -0.073 0.000 1.039 39 T HN 0.236 nan 8.240 nan 0.000 0.530 40 S N 0.791 116.342 115.700 -0.248 0.000 2.368 40 S HA -0.109 4.531 4.470 0.282 0.000 0.225 40 S C 1.756 175.749 174.600 -1.012 0.000 1.030 40 S CA 1.115 58.998 58.200 -0.529 0.000 0.999 40 S CB -0.343 62.646 63.200 -0.352 0.000 0.844 40 S HN 0.688 nan 8.310 nan 0.000 0.459 41 D N 0.946 121.019 120.400 -0.544 0.000 2.178 41 D HA -0.099 4.711 4.640 0.282 0.000 0.201 41 D C 1.356 177.536 176.300 -0.201 0.000 0.980 41 D CA 0.902 54.714 54.000 -0.312 0.000 0.842 41 D CB -0.252 40.524 40.800 -0.040 0.000 0.948 41 D HN 0.305 nan 8.370 nan 0.000 0.472 42 D N 0.424 120.716 120.400 -0.180 0.000 2.117 42 D HA -0.071 4.739 4.640 0.282 0.000 0.198 42 D C 2.275 178.533 176.300 -0.070 0.000 0.982 42 D CA 0.307 54.260 54.000 -0.079 0.000 0.828 42 D CB -0.194 40.572 40.800 -0.057 0.000 0.967 42 D HN 0.293 nan 8.370 nan 0.000 0.464 43 I N 0.431 120.890 120.570 -0.185 0.000 2.226 43 I HA -0.266 4.073 4.170 0.282 0.000 0.245 43 I C 1.974 178.125 176.117 0.057 0.000 1.100 43 I CA 0.700 61.939 61.300 -0.102 0.000 1.374 43 I CB -0.115 37.781 38.000 -0.173 0.000 1.057 43 I HN -0.098 nan 8.210 nan 0.000 0.413 44 F N 0.957 120.927 119.950 0.034 0.000 2.084 44 F HA -0.207 4.489 4.527 0.280 0.000 0.296 44 F C 2.627 178.463 175.800 0.059 0.000 1.111 44 F CA 1.379 59.397 58.000 0.030 0.000 1.224 44 F CB -1.407 37.594 39.000 0.002 0.000 0.991 44 F HN 0.195 nan 8.300 nan 0.000 0.471 45 E N 1.079 121.416 120.200 0.228 0.000 2.070 45 E HA -0.299 4.221 4.350 0.282 0.000 0.197 45 E C 2.478 179.188 176.600 0.184 0.000 1.004 45 E CA 1.702 58.206 56.400 0.173 0.000 0.805 45 E CB -0.319 29.446 29.700 0.108 0.000 0.744 45 E HN 0.401 nan 8.360 nan 0.000 0.451 46 R N 0.441 121.041 120.500 0.167 0.000 2.066 46 R HA -0.123 4.386 4.340 0.282 0.000 0.232 46 R C 2.364 178.796 176.300 0.220 0.000 1.131 46 R CA 1.757 57.983 56.100 0.210 0.000 0.955 46 R CB -0.068 30.353 30.300 0.201 0.000 0.851 46 R HN 0.249 nan 8.270 nan 0.000 0.432 47 E N -0.693 119.621 120.200 0.190 0.000 2.110 47 E HA -0.245 4.275 4.350 0.282 0.000 0.193 47 E C 1.686 178.340 176.600 0.089 0.000 0.988 47 E CA 1.173 57.661 56.400 0.148 0.000 0.804 47 E CB -0.173 29.611 29.700 0.140 0.000 0.745 47 E HN 0.378 nan 8.360 nan 0.000 0.458 48 Y N 1.811 122.097 120.300 -0.024 0.000 2.165 48 Y HA -0.246 4.473 4.550 0.281 0.000 0.286 48 Y C 2.303 178.170 175.900 -0.055 0.000 1.155 48 Y CA 1.813 59.860 58.100 -0.088 0.000 1.164 48 Y CB 0.018 38.492 38.460 0.025 0.000 0.978 48 Y HN -0.171 nan 8.280 nan 0.000 0.513 49 K N -1.475 118.872 120.400 -0.089 0.000 2.021 49 K HA -0.141 4.349 4.320 0.282 0.000 0.205 49 K C 1.169 177.521 176.600 -0.414 0.000 1.047 49 K CA 1.629 57.695 56.287 -0.367 0.000 0.943 49 K CB -0.304 31.815 32.500 -0.635 0.000 0.725 49 K HN 0.325 nan 8.250 nan 0.000 0.439 50 Y N -0.474 119.835 120.300 0.014 0.000 2.458 50 Y HA 0.324 5.043 4.550 0.283 0.000 0.256 50 Y C 0.804 176.705 175.900 0.002 0.000 1.159 50 Y CA -0.173 57.933 58.100 0.010 0.000 1.261 50 Y CB 0.984 39.455 38.460 0.019 0.000 1.119 50 Y HN 0.020 nan 8.280 nan 0.000 0.524 51 G N -0.092 108.759 108.800 0.085 0.000 2.453 51 G HA2 0.628 4.757 3.960 0.282 0.000 0.323 51 G HA3 0.628 4.757 3.960 0.282 0.000 0.323 51 G C -0.577 174.315 174.900 -0.012 0.000 1.198 51 G CA -0.512 44.616 45.100 0.046 0.000 0.959 51 G HN 0.234 nan 8.290 nan 0.000 0.482 52 A N -0.044 122.790 122.820 0.023 0.000 2.429 52 A HA 0.364 4.853 4.320 0.282 0.000 0.242 52 A C 0.221 177.804 177.584 -0.001 0.000 1.088 52 A CA 0.039 52.103 52.037 0.046 0.000 0.784 52 A CB 0.107 19.132 19.000 0.042 0.000 1.038 52 A HN 0.819 nan 8.150 nan 0.000 0.501 53 H N 0.532 119.603 119.070 0.002 0.000 2.577 53 H HA 0.109 4.836 4.556 0.284 0.000 0.306 53 H C 1.101 176.439 175.328 0.017 0.000 1.109 53 H CA 0.321 56.387 56.048 0.030 0.000 1.063 53 H CB 0.086 29.848 29.762 -0.000 0.000 1.535 53 H HN 0.738 nan 8.280 nan 0.000 0.532 54 N N -0.169 118.551 118.700 0.033 0.000 2.398 54 N HA -0.080 4.829 4.740 0.282 0.000 0.188 54 N C -0.609 174.716 175.510 -0.308 0.000 1.122 54 N CA 0.312 53.282 53.050 -0.134 0.000 0.866 54 N CB 0.383 38.731 38.487 -0.231 0.000 0.970 54 N HN 0.227 nan 8.380 nan 0.000 0.462 55 Y N -0.538 119.802 120.300 0.066 0.000 2.545 55 Y HA 0.356 5.075 4.550 0.282 0.000 0.348 55 Y C -0.462 175.507 175.900 0.114 0.000 1.002 55 Y CA -1.138 57.000 58.100 0.064 0.000 1.039 55 Y CB 1.498 39.977 38.460 0.033 0.000 1.271 55 Y HN 0.039 nan 8.280 nan 0.000 0.467 56 H N 3.685 122.867 119.070 0.185 0.000 2.736 56 H HA 0.386 5.112 4.556 0.283 0.000 0.271 56 H C -2.697 172.714 175.328 0.138 0.000 1.184 56 H CA -2.004 54.094 56.048 0.084 0.000 1.378 56 H CB 1.094 30.824 29.762 -0.054 0.000 1.428 56 H HN 0.482 nan 8.280 nan 0.000 0.500 57 P HA 0.078 nan 4.420 nan 0.000 0.276 57 P C -0.319 176.952 177.300 -0.047 0.000 1.252 57 P CA -0.868 62.195 63.100 -0.062 0.000 0.802 57 P CB 1.334 32.961 31.700 -0.121 0.000 1.035 58 L N 3.025 124.210 121.223 -0.064 0.000 2.462 58 L HA 0.216 4.726 4.340 0.282 0.000 0.272 58 L C -2.053 174.660 176.870 -0.261 0.000 1.166 58 L CA -1.552 53.136 54.840 -0.252 0.000 0.880 58 L CB -0.442 41.394 42.059 -0.371 0.000 1.142 58 L HN 0.275 nan 8.230 nan 0.000 0.473 59 P HA 0.098 nan 4.420 nan 0.000 0.262 59 P C -1.530 175.742 177.300 -0.048 0.000 1.455 59 P CA 0.231 63.066 63.100 -0.441 0.000 1.217 59 P CB -0.132 31.338 31.700 -0.383 0.000 1.625 60 V N 0.405 120.357 119.914 0.063 0.000 2.817 60 V HA 0.761 5.050 4.120 0.282 0.000 0.303 60 V C -0.428 175.779 176.094 0.187 0.000 1.151 60 V CA -1.456 60.915 62.300 0.118 0.000 0.929 60 V CB 1.890 33.593 31.823 -0.200 0.000 1.030 60 V HN 0.286 nan 8.190 nan 0.000 0.427 61 A N 5.543 128.457 122.820 0.157 0.000 2.511 61 A HA 0.763 5.252 4.320 0.282 0.000 0.340 61 A C -0.532 177.080 177.584 0.046 0.000 1.396 61 A CA -0.445 51.644 52.037 0.086 0.000 0.887 61 A CB 0.071 19.038 19.000 -0.055 0.000 1.145 61 A HN 0.712 nan 8.150 nan 0.000 0.497 62 L N 2.319 123.561 121.223 0.031 0.000 2.331 62 L HA 0.304 4.814 4.340 0.282 0.000 0.278 62 L C 1.310 178.210 176.870 0.050 0.000 1.106 62 L CA 0.473 55.338 54.840 0.042 0.000 0.824 62 L CB 0.567 42.624 42.059 -0.003 0.000 1.142 62 L HN 0.939 nan 8.230 nan 0.000 0.443 63 E N 1.857 122.104 120.200 0.078 0.000 2.465 63 E HA 0.166 4.686 4.350 0.282 0.000 0.209 63 E C 0.509 177.148 176.600 0.065 0.000 0.951 63 E CA -0.320 56.114 56.400 0.057 0.000 0.997 63 E CB 0.948 30.673 29.700 0.042 0.000 1.025 63 E HN 0.516 nan 8.360 nan 0.000 0.500 64 R N 0.008 120.581 120.500 0.122 0.000 2.698 64 R HA 0.599 5.108 4.340 0.282 0.000 0.275 64 R C -1.531 174.923 176.300 0.257 0.000 1.001 64 R CA -0.502 55.684 56.100 0.143 0.000 0.896 64 R CB 2.300 32.641 30.300 0.068 0.000 1.218 64 R HN 0.135 nan 8.270 nan 0.000 0.462 65 G N 2.262 111.176 108.800 0.190 0.000 2.731 65 G HA2 0.503 4.633 3.960 0.282 0.000 0.298 65 G HA3 0.503 4.633 3.960 0.282 0.000 0.298 65 G C -1.887 173.194 174.900 0.301 0.000 1.424 65 G CA -0.415 44.755 45.100 0.117 0.000 1.029 65 G HN 0.389 nan 8.290 nan 0.000 0.518 66 K N 1.460 122.136 120.400 0.461 0.000 2.615 66 K HA 0.636 5.125 4.320 0.282 0.000 0.249 66 K C 0.778 177.594 176.600 0.360 0.000 0.977 66 K CA 0.800 57.330 56.287 0.405 0.000 0.833 66 K CB 1.177 33.917 32.500 0.400 0.000 1.208 66 K HN 1.842 nan 8.250 nan 0.000 0.443 67 G N 3.955 112.917 108.800 0.270 0.000 2.596 67 G HA2 -0.372 3.757 3.960 0.282 0.000 0.304 67 G HA3 -0.372 3.757 3.960 0.282 0.000 0.304 67 G C 0.897 175.872 174.900 0.124 0.000 1.189 67 G CA 0.532 45.730 45.100 0.164 0.000 0.986 67 G HN 1.067 nan 8.290 nan 0.000 0.548 68 I N -1.707 118.826 120.570 -0.061 0.000 3.428 68 I HA 0.469 4.808 4.170 0.282 0.000 0.286 68 I C 0.579 176.552 176.117 -0.240 0.000 1.287 68 I CA 0.019 61.212 61.300 -0.180 0.000 1.396 68 I CB -0.096 37.713 38.000 -0.317 0.000 1.062 68 I HN 0.225 nan 8.210 nan 0.000 0.471 69 Y N 1.570 121.854 120.300 -0.027 0.000 2.457 69 Y HA 0.763 5.481 4.550 0.281 0.000 0.333 69 Y C -0.210 175.463 175.900 -0.378 0.000 1.119 69 Y CA -1.098 56.784 58.100 -0.363 0.000 1.143 69 Y CB 1.575 39.594 38.460 -0.734 0.000 1.230 69 Y HN -0.099 nan 8.280 nan 0.000 0.469 70 L N 1.775 122.816 121.223 -0.305 0.000 2.388 70 L HA 0.492 5.001 4.340 0.282 0.000 0.264 70 L C -1.259 175.471 176.870 -0.234 0.000 0.998 70 L CA -0.698 54.034 54.840 -0.180 0.000 0.817 70 L CB 2.225 44.228 42.059 -0.095 0.000 1.338 70 L HN 0.530 nan 8.230 nan 0.000 0.414 71 W N 1.678 123.030 121.300 0.087 0.000 2.656 71 W HA 0.257 5.083 4.660 0.278 0.000 0.327 71 W C -0.530 176.058 176.519 0.115 0.000 1.041 71 W CA -0.824 56.584 57.345 0.104 0.000 1.229 71 W CB 2.226 31.694 29.460 0.012 0.000 1.397 71 W HN 0.532 nan 8.180 nan 0.000 0.479 72 D N -0.434 120.195 120.400 0.383 0.000 2.433 72 D HA 0.115 4.924 4.640 0.282 0.000 0.255 72 D C 1.162 177.565 176.300 0.171 0.000 1.226 72 D CA -0.447 53.702 54.000 0.248 0.000 1.015 72 D CB 0.222 41.194 40.800 0.286 0.000 1.091 72 D HN 0.140 nan 8.370 nan 0.000 0.527 73 V N -2.703 117.266 119.914 0.091 0.000 2.809 73 V HA -0.067 4.222 4.120 0.282 0.000 0.256 73 V C 1.458 177.575 176.094 0.038 0.000 1.080 73 V CA 1.319 63.646 62.300 0.044 0.000 1.102 73 V CB -1.060 30.759 31.823 -0.006 0.000 0.705 73 V HN 0.396 nan 8.190 nan 0.000 0.475 74 E N 1.252 121.485 120.200 0.055 0.000 2.481 74 E HA 0.319 4.838 4.350 0.282 0.000 0.195 74 E C 1.759 178.389 176.600 0.051 0.000 1.047 74 E CA 0.967 57.392 56.400 0.041 0.000 0.867 74 E CB 0.084 29.808 29.700 0.041 0.000 0.858 74 E HN 0.834 nan 8.360 nan 0.000 0.513 75 G N 0.690 109.546 108.800 0.093 0.000 2.179 75 G HA2 -0.294 3.836 3.960 0.282 0.000 0.220 75 G HA3 -0.294 3.836 3.960 0.282 0.000 0.220 75 G C 0.151 175.146 174.900 0.159 0.000 0.990 75 G CA -0.236 44.935 45.100 0.117 0.000 0.646 75 G HN 0.169 nan 8.290 nan 0.000 0.517 76 R N 0.662 121.206 120.500 0.074 0.000 2.491 76 R HA 0.444 4.954 4.340 0.282 0.000 0.283 76 R C 0.405 176.521 176.300 -0.306 0.000 1.072 76 R CA 0.091 56.106 56.100 -0.141 0.000 1.048 76 R CB 0.712 30.862 30.300 -0.250 0.000 0.983 76 R HN 0.254 nan 8.270 nan 0.000 0.450 77 K N 2.702 122.787 120.400 -0.526 0.000 2.156 77 K HA 0.264 4.753 4.320 0.282 0.000 0.271 77 K C -1.370 174.741 176.600 -0.815 0.000 0.995 77 K CA -0.387 55.426 56.287 -0.791 0.000 0.890 77 K CB 0.740 32.807 32.500 -0.722 0.000 1.073 77 K HN 0.386 nan 8.250 nan 0.000 0.454 78 Y N 2.051 122.089 120.300 -0.437 0.000 2.512 78 Y HA 0.354 5.073 4.550 0.282 0.000 0.348 78 Y C -0.657 175.171 175.900 -0.120 0.000 0.990 78 Y CA -0.942 57.045 58.100 -0.187 0.000 1.033 78 Y CB 1.139 39.547 38.460 -0.088 0.000 1.259 78 Y HN 0.386 nan 8.280 nan 0.000 0.461 79 F N 1.743 121.838 119.950 0.242 0.000 2.472 79 F HA 0.118 4.815 4.527 0.282 0.000 0.364 79 F C 0.527 176.499 175.800 0.287 0.000 1.090 79 F CA -0.367 57.781 58.000 0.247 0.000 1.188 79 F CB 0.421 39.576 39.000 0.258 0.000 1.105 79 F HN 0.401 nan 8.300 nan 0.000 0.536 80 D N 4.018 124.641 120.400 0.371 0.000 2.374 80 D HA 0.069 4.879 4.640 0.282 0.000 0.240 80 D C -0.369 176.117 176.300 0.310 0.000 1.229 80 D CA 0.096 54.271 54.000 0.292 0.000 0.895 80 D CB -0.122 40.822 40.800 0.240 0.000 1.046 80 D HN 0.273 nan 8.370 nan 0.000 0.498 81 F N 3.738 123.768 119.950 0.134 0.000 2.837 81 F HA 0.216 4.913 4.527 0.283 0.000 0.298 81 F C 0.947 176.818 175.800 0.117 0.000 1.161 81 F CA -0.316 57.768 58.000 0.140 0.000 1.353 81 F CB 0.438 39.561 39.000 0.204 0.000 0.951 81 F HN 0.360 nan 8.300 nan 0.000 0.508 82 L N -1.040 120.274 121.223 0.151 0.000 2.758 82 L HA 0.301 4.810 4.340 0.282 0.000 0.234 82 L C 1.199 178.082 176.870 0.022 0.000 1.049 82 L CA 0.780 55.664 54.840 0.073 0.000 0.908 82 L CB -0.031 42.060 42.059 0.052 0.000 1.362 82 L HN -0.055 nan 8.230 nan 0.000 0.499 83 S N 0.540 116.252 115.700 0.021 0.000 3.641 83 S HA -0.200 4.440 4.470 0.282 0.000 0.346 83 S C 0.585 175.165 174.600 -0.034 0.000 1.074 83 S CA 0.706 58.884 58.200 -0.037 0.000 1.026 83 S CB -2.360 60.795 63.200 -0.075 0.000 0.908 83 S HN 0.602 nan 8.310 nan 0.000 0.479 84 S N -0.081 115.624 115.700 0.008 0.000 3.549 84 S HA -0.226 4.413 4.470 0.282 0.000 0.366 84 S C 0.607 175.203 174.600 -0.006 0.000 1.012 84 S CA 0.637 58.840 58.200 0.005 0.000 1.141 84 S CB -1.423 61.785 63.200 0.014 0.000 0.910 84 S HN 1.347 nan 8.310 nan 0.000 0.471 85 I N -2.368 118.196 120.570 -0.009 0.000 5.965 85 I HA -0.293 4.046 4.170 0.282 0.000 0.126 85 I C 0.895 177.015 176.117 0.005 0.000 1.819 85 I CA 0.953 62.249 61.300 -0.006 0.000 2.039 85 I CB -2.983 35.015 38.000 -0.003 0.000 3.417 85 I HN 0.838 nan 8.210 nan 0.000 0.170 86 S N -1.750 113.946 115.700 -0.006 0.000 3.482 86 S HA -0.259 4.381 4.470 0.282 0.000 0.294 86 S C 1.522 176.123 174.600 0.001 0.000 1.244 86 S CA 1.595 59.792 58.200 -0.005 0.000 0.911 86 S CB -1.215 61.993 63.200 0.014 0.000 1.070 86 S HN 1.159 nan 8.310 nan 0.000 0.614 87 A N 0.409 123.225 122.820 -0.006 0.000 2.021 87 A HA 0.318 4.808 4.320 0.282 0.000 0.216 87 A C 1.441 179.008 177.584 -0.028 0.000 1.163 87 A CA 1.264 53.302 52.037 0.001 0.000 0.676 87 A CB -0.113 18.892 19.000 0.010 0.000 0.818 87 A HN 1.427 nan 8.150 nan 0.000 0.453 88 V N -2.279 117.582 119.914 -0.088 0.000 2.812 88 V HA 0.296 4.586 4.120 0.282 0.000 0.344 88 V C 0.398 176.418 176.094 -0.123 0.000 1.244 88 V CA -0.460 61.748 62.300 -0.154 0.000 1.447 88 V CB -0.814 30.766 31.823 -0.405 0.000 1.534 88 V HN 0.216 nan 8.190 nan 0.000 0.590 89 N N 1.985 120.647 118.700 -0.064 0.000 2.205 89 N HA -0.182 4.728 4.740 0.282 0.000 0.186 89 N C 1.525 177.003 175.510 -0.054 0.000 1.015 89 N CA 1.753 54.770 53.050 -0.055 0.000 0.862 89 N CB -0.214 38.257 38.487 -0.028 0.000 0.986 89 N HN 0.715 nan 8.380 nan 0.000 0.429 90 Q N -0.295 119.479 119.800 -0.043 0.000 2.444 90 Q HA 0.339 4.849 4.340 0.282 0.000 0.206 90 Q C 0.500 176.536 176.000 0.060 0.000 0.948 90 Q CA 0.307 56.094 55.803 -0.026 0.000 0.946 90 Q CB 0.219 28.899 28.738 -0.096 0.000 1.027 90 Q HN 0.335 nan 8.270 nan 0.000 0.513 91 G N 0.233 109.029 108.800 -0.006 0.000 2.712 91 G HA2 -0.201 3.929 3.960 0.282 0.000 0.686 91 G HA3 -0.201 3.929 3.960 0.282 0.000 0.686 91 G C -1.115 173.795 174.900 0.017 0.000 1.321 91 G CA -0.961 44.145 45.100 0.010 0.000 0.813 91 G HN 0.281 nan 8.290 nan 0.000 0.599 92 H N -0.368 118.763 119.070 0.102 0.000 2.886 92 H HA 0.215 4.937 4.556 0.277 0.000 0.329 92 H C 1.539 176.944 175.328 0.129 0.000 1.044 92 H CA 1.187 57.304 56.048 0.115 0.000 1.456 92 H CB 0.285 30.124 29.762 0.129 0.000 1.464 92 H HN 1.278 nan 8.280 nan 0.000 0.573 93 C N 3.216 122.653 119.300 0.229 0.000 4.056 93 C HA -0.189 4.440 4.460 0.282 0.000 0.302 93 C C 1.098 176.182 174.990 0.157 0.000 1.356 93 C CA 0.122 59.245 59.018 0.174 0.000 2.074 93 C CB -2.939 24.893 27.740 0.154 0.000 1.328 93 C HN 0.798 nan 8.230 nan 0.000 0.684 94 H N 2.573 121.692 119.070 0.082 0.000 3.046 94 H HA 0.078 4.800 4.556 0.277 0.000 0.303 94 H C -0.794 174.570 175.328 0.059 0.000 1.002 94 H CA -0.376 55.712 56.048 0.067 0.000 1.460 94 H CB 1.154 30.947 29.762 0.052 0.000 1.493 94 H HN 0.276 nan 8.280 nan 0.000 0.559 95 P HA -0.210 nan 4.420 nan 0.000 0.216 95 P C 1.461 178.824 177.300 0.105 0.000 1.150 95 P CA 1.466 64.557 63.100 -0.015 0.000 0.843 95 P CB 0.295 31.936 31.700 -0.098 0.000 0.787 96 K N -0.135 120.418 120.400 0.255 0.000 2.057 96 K HA -0.104 4.385 4.320 0.282 0.000 0.207 96 K C 2.148 178.850 176.600 0.169 0.000 1.049 96 K CA 1.242 57.667 56.287 0.230 0.000 0.931 96 K CB -0.410 32.260 32.500 0.283 0.000 0.714 96 K HN 0.084 nan 8.250 nan 0.000 0.440 97 I N 0.355 121.052 120.570 0.210 0.000 2.406 97 I HA -0.200 4.139 4.170 0.282 0.000 0.249 97 I C 2.134 178.311 176.117 0.101 0.000 1.122 97 I CA 0.463 61.834 61.300 0.118 0.000 1.431 97 I CB -0.083 37.980 38.000 0.105 0.000 1.087 97 I HN -0.059 nan 8.210 nan 0.000 0.424 98 V N 1.488 121.471 119.914 0.115 0.000 2.343 98 V HA -0.271 4.018 4.120 0.282 0.000 0.247 98 V C 2.207 178.339 176.094 0.064 0.000 1.051 98 V CA 1.916 64.267 62.300 0.086 0.000 1.036 98 V CB -0.827 31.043 31.823 0.079 0.000 0.654 98 V HN 0.458 nan 8.190 nan 0.000 0.451 99 N N 0.542 119.279 118.700 0.062 0.000 2.166 99 N HA -0.107 4.802 4.740 0.282 0.000 0.186 99 N C 1.884 177.415 175.510 0.036 0.000 1.019 99 N CA 1.634 54.711 53.050 0.044 0.000 0.856 99 N CB -0.507 38.005 38.487 0.043 0.000 0.993 99 N HN 0.497 nan 8.380 nan 0.000 0.426 100 A N 0.816 123.659 122.820 0.037 0.000 1.933 100 A HA -0.082 4.407 4.320 0.282 0.000 0.218 100 A C 2.242 179.833 177.584 0.012 0.000 1.175 100 A CA 0.896 52.943 52.037 0.018 0.000 0.628 100 A CB -0.607 18.400 19.000 0.012 0.000 0.814 100 A HN 0.225 nan 8.150 nan 0.000 0.444 101 L N -0.133 121.107 121.223 0.027 0.000 1.988 101 L HA -0.101 4.408 4.340 0.282 0.000 0.207 101 L C 2.290 179.180 176.870 0.034 0.000 1.071 101 L CA 2.215 57.074 54.840 0.032 0.000 0.744 101 L CB -0.517 41.580 42.059 0.063 0.000 0.893 101 L HN 0.291 nan 8.230 nan 0.000 0.433 102 K N -0.971 119.451 120.400 0.038 0.000 2.113 102 K HA -0.203 4.287 4.320 0.282 0.000 0.208 102 K C 2.341 178.956 176.600 0.025 0.000 1.047 102 K CA 1.566 57.873 56.287 0.033 0.000 0.928 102 K CB -0.379 32.141 32.500 0.032 0.000 0.716 102 K HN 0.439 nan 8.250 nan 0.000 0.446 103 S N 0.940 116.651 115.700 0.020 0.000 2.355 103 S HA -0.199 4.440 4.470 0.282 0.000 0.222 103 S C 2.063 176.670 174.600 0.011 0.000 1.031 103 S CA 1.461 59.669 58.200 0.014 0.000 0.993 103 S CB -0.040 63.166 63.200 0.010 0.000 0.859 103 S HN 0.225 nan 8.310 nan 0.000 0.453 104 Q N 0.660 120.464 119.800 0.007 0.000 2.311 104 Q HA 0.091 4.601 4.340 0.282 0.000 0.203 104 Q C 1.799 177.806 176.000 0.012 0.000 0.954 104 Q CA 1.226 57.030 55.803 0.002 0.000 0.885 104 Q CB -0.346 28.381 28.738 -0.018 0.000 0.963 104 Q HN 0.490 nan 8.270 nan 0.000 0.471 105 V N 0.848 120.777 119.914 0.024 0.000 2.515 105 V HA -0.171 4.118 4.120 0.282 0.000 0.250 105 V C 1.325 177.438 176.094 0.032 0.000 1.058 105 V CA 1.814 64.136 62.300 0.037 0.000 1.064 105 V CB -0.527 31.326 31.823 0.050 0.000 0.675 105 V HN 0.311 nan 8.190 nan 0.000 0.461 106 D N 0.031 120.446 120.400 0.024 0.000 2.348 106 D HA -0.060 4.750 4.640 0.282 0.000 0.216 106 D C 1.993 178.303 176.300 0.017 0.000 0.970 106 D CA 0.875 54.887 54.000 0.020 0.000 0.889 106 D CB 0.196 41.006 40.800 0.017 0.000 0.912 106 D HN 0.515 nan 8.370 nan 0.000 0.524 107 K N -0.515 119.895 120.400 0.016 0.000 2.218 107 K HA 0.292 4.781 4.320 0.282 0.000 0.214 107 K C 0.617 177.227 176.600 0.017 0.000 1.033 107 K CA 0.117 56.412 56.287 0.014 0.000 0.949 107 K CB 1.348 33.853 32.500 0.010 0.000 0.993 107 K HN -0.071 nan 8.250 nan 0.000 0.464 108 L N 1.039 122.273 121.223 0.019 0.000 2.611 108 L HA 0.108 4.618 4.340 0.282 0.000 0.260 108 L C -0.166 176.718 176.870 0.024 0.000 0.924 108 L CA -0.045 54.808 54.840 0.023 0.000 0.901 108 L CB 2.201 44.273 42.059 0.021 0.000 1.369 108 L HN 0.371 nan 8.230 nan 0.000 0.415 109 T N 1.310 115.887 114.554 0.038 0.000 2.987 109 T HA 0.297 4.817 4.350 0.282 0.000 0.248 109 T C -0.149 174.584 174.700 0.054 0.000 0.997 109 T CA -0.035 62.098 62.100 0.056 0.000 1.013 109 T CB 0.790 69.718 68.868 0.099 0.000 1.077 109 T HN 0.267 nan 8.240 nan 0.000 0.483 110 L N 1.931 123.171 121.223 0.028 0.000 2.710 110 L HA 0.515 5.025 4.340 0.282 0.000 0.262 110 L C 0.603 177.468 176.870 -0.008 0.000 0.940 110 L CA 0.254 55.079 54.840 -0.024 0.000 0.944 110 L CB 1.779 43.769 42.059 -0.115 0.000 1.348 110 L HN 0.243 nan 8.230 nan 0.000 0.425 111 T N -0.215 114.350 114.554 0.018 0.000 3.022 111 T HA 0.362 4.881 4.350 0.282 0.000 0.250 111 T C 0.664 175.382 174.700 0.030 0.000 1.060 111 T CA 0.505 62.665 62.100 0.099 0.000 1.013 111 T CB -0.273 68.712 68.868 0.194 0.000 0.982 111 T HN 1.767 nan 8.240 nan 0.000 0.508 112 S N 1.314 116.969 115.700 -0.076 0.000 3.849 112 S HA -0.205 4.434 4.470 0.282 0.000 0.654 112 S C 0.422 174.947 174.600 -0.125 0.000 1.808 112 S CA 0.002 58.119 58.200 -0.138 0.000 1.951 112 S CB -0.793 62.293 63.200 -0.189 0.000 0.330 112 S HN 0.482 nan 8.310 nan 0.000 1.627 113 R N 0.931 121.339 120.500 -0.154 0.000 2.317 113 R HA 0.347 4.856 4.340 0.282 0.000 0.208 113 R C 2.451 178.598 176.300 -0.254 0.000 0.914 113 R CA 0.842 56.842 56.100 -0.166 0.000 1.060 113 R CB -1.136 29.093 30.300 -0.119 0.000 1.015 113 R HN 0.827 nan 8.270 nan 0.000 0.498 114 A N 0.800 123.400 122.820 -0.367 0.000 2.019 114 A HA -0.040 4.450 4.320 0.282 0.000 0.219 114 A C 0.328 177.557 177.584 -0.591 0.000 1.164 114 A CA 1.118 52.830 52.037 -0.542 0.000 0.644 114 A CB -0.104 18.426 19.000 -0.784 0.000 0.805 114 A HN 0.083 nan 8.150 nan 0.000 0.449 115 F N -3.568 116.343 119.950 -0.065 0.000 2.598 115 F HA 0.625 5.320 4.527 0.279 0.000 0.327 115 F C -0.194 175.569 175.800 -0.062 0.000 1.057 115 F CA -1.970 56.020 58.000 -0.016 0.000 0.957 115 F CB 0.380 39.402 39.000 0.036 0.000 1.278 115 F HN 0.009 nan 8.300 nan 0.000 0.484 116 Y N 0.791 121.218 120.300 0.213 0.000 2.300 116 Y HA 0.323 5.042 4.550 0.281 0.000 0.328 116 Y C 0.315 176.280 175.900 0.108 0.000 1.270 116 Y CA -0.357 57.815 58.100 0.120 0.000 1.352 116 Y CB 0.713 39.225 38.460 0.086 0.000 1.286 116 Y HN 0.638 nan 8.280 nan 0.000 0.536 117 N N -1.107 117.735 118.700 0.236 0.000 2.381 117 N HA 0.236 5.145 4.740 0.282 0.000 0.294 117 N C -0.283 175.307 175.510 0.133 0.000 1.216 117 N CA -0.848 52.292 53.050 0.150 0.000 0.803 117 N CB 0.847 39.391 38.487 0.095 0.000 1.372 117 N HN 0.594 nan 8.380 nan 0.000 0.500 118 N N -0.268 118.482 118.700 0.085 0.000 2.396 118 N HA -0.132 4.777 4.740 0.282 0.000 0.180 118 N C 0.457 176.006 175.510 0.065 0.000 1.028 118 N CA 0.605 53.693 53.050 0.064 0.000 0.893 118 N CB 0.068 38.578 38.487 0.038 0.000 0.967 118 N HN 0.270 nan 8.380 nan 0.000 0.440 119 V N 0.140 120.090 119.914 0.061 0.000 2.599 119 V HA -0.015 4.275 4.120 0.282 0.000 0.245 119 V C 2.223 178.375 176.094 0.097 0.000 1.046 119 V CA 0.533 62.867 62.300 0.056 0.000 1.065 119 V CB -0.555 31.279 31.823 0.018 0.000 0.703 119 V HN 0.267 nan 8.190 nan 0.000 0.464 120 L N 1.995 123.283 121.223 0.108 0.000 2.013 120 L HA -0.098 4.411 4.340 0.282 0.000 0.212 120 L C 2.330 179.322 176.870 0.203 0.000 1.073 120 L CA 2.610 57.545 54.840 0.159 0.000 0.753 120 L CB -1.359 40.779 42.059 0.132 0.000 0.890 120 L HN 0.285 nan 8.230 nan 0.000 0.432 121 G N -1.400 107.495 108.800 0.159 0.000 2.442 121 G HA2 -0.329 3.800 3.960 0.282 0.000 0.219 121 G HA3 -0.329 3.800 3.960 0.282 0.000 0.219 121 G C 1.511 176.481 174.900 0.116 0.000 1.141 121 G CA 0.831 46.011 45.100 0.133 0.000 0.763 121 G HN 0.575 nan 8.290 nan 0.000 0.554 122 E N -0.722 119.549 120.200 0.119 0.000 2.047 122 E HA -0.182 4.337 4.350 0.282 0.000 0.191 122 E C 2.059 178.753 176.600 0.155 0.000 0.987 122 E CA 0.871 57.335 56.400 0.107 0.000 0.799 122 E CB -0.317 29.429 29.700 0.077 0.000 0.752 122 E HN 0.525 nan 8.360 nan 0.000 0.449 123 Y N 1.597 121.938 120.300 0.069 0.000 2.145 123 Y HA -0.184 4.547 4.550 0.301 0.000 0.286 123 Y C 1.853 177.842 175.900 0.148 0.000 1.145 123 Y CA 2.145 60.310 58.100 0.109 0.000 1.148 123 Y CB -0.200 38.303 38.460 0.071 0.000 0.981 123 Y HN 0.062 nan 8.280 nan 0.000 0.507 124 E N 0.053 120.233 120.200 -0.033 0.000 2.085 124 E HA -0.284 4.235 4.350 0.282 0.000 0.194 124 E C 2.185 178.726 176.600 -0.099 0.000 0.994 124 E CA 1.495 57.812 56.400 -0.138 0.000 0.801 124 E CB -0.239 29.480 29.700 0.031 0.000 0.743 124 E HN 0.671 nan 8.360 nan 0.000 0.453 125 E N 0.034 120.230 120.200 -0.006 0.000 2.077 125 E HA -0.237 4.282 4.350 0.282 0.000 0.193 125 E C 1.965 178.565 176.600 0.000 0.000 0.989 125 E CA 0.955 57.360 56.400 0.008 0.000 0.800 125 E CB -0.131 29.593 29.700 0.041 0.000 0.746 125 E HN 0.271 nan 8.360 nan 0.000 0.452 126 Y N 1.069 121.305 120.300 -0.105 0.000 2.089 126 Y HA -0.208 4.512 4.550 0.283 0.000 0.282 126 Y C 2.148 177.953 175.900 -0.157 0.000 1.139 126 Y CA 1.987 60.022 58.100 -0.110 0.000 1.123 126 Y CB -0.423 38.000 38.460 -0.062 0.000 0.980 126 Y HN 0.107 nan 8.280 nan 0.000 0.493 127 I N -0.235 120.175 120.570 -0.267 0.000 2.394 127 I HA -0.285 4.055 4.170 0.282 0.000 0.251 127 I C 2.252 178.294 176.117 -0.126 0.000 1.136 127 I CA 2.002 63.139 61.300 -0.270 0.000 1.425 127 I CB -0.365 37.424 38.000 -0.351 0.000 1.079 127 I HN 0.548 nan 8.210 nan 0.000 0.425 128 T N -1.819 112.658 114.554 -0.129 0.000 2.812 128 T HA -0.138 4.381 4.350 0.282 0.000 0.264 128 T C 1.878 176.534 174.700 -0.073 0.000 1.042 128 T CA 0.845 62.924 62.100 -0.036 0.000 1.140 128 T CB -0.367 68.493 68.868 -0.014 0.000 0.870 128 T HN 0.302 nan 8.240 nan 0.000 0.445 129 K N 0.792 121.104 120.400 -0.147 0.000 2.148 129 K HA 0.175 4.665 4.320 0.282 0.000 0.204 129 K C 2.328 178.742 176.600 -0.310 0.000 1.050 129 K CA 0.574 56.751 56.287 -0.183 0.000 0.942 129 K CB -0.376 32.031 32.500 -0.154 0.000 0.724 129 K HN 0.315 nan 8.250 nan 0.000 0.446 130 L N -0.007 120.932 121.223 -0.473 0.000 1.994 130 L HA -0.140 4.370 4.340 0.282 0.000 0.208 130 L C 1.602 177.979 176.870 -0.822 0.000 1.071 130 L CA 1.678 56.046 54.840 -0.788 0.000 0.745 130 L CB -0.059 41.319 42.059 -1.136 0.000 0.892 130 L HN 0.091 nan 8.230 nan 0.000 0.431 131 F N -0.659 119.067 119.950 -0.373 0.000 2.727 131 F HA 0.139 4.833 4.527 0.280 0.000 0.302 131 F C 1.158 176.825 175.800 -0.220 0.000 1.097 131 F CA 0.143 57.999 58.000 -0.239 0.000 1.330 131 F CB -0.386 38.564 39.000 -0.083 0.000 1.084 131 F HN 0.233 nan 8.300 nan 0.000 0.578 132 N N 0.591 119.215 118.700 -0.128 0.000 2.726 132 N HA -0.254 4.655 4.740 0.282 0.000 0.253 132 N C -1.344 173.908 175.510 -0.429 0.000 1.059 132 N CA -0.023 52.879 53.050 -0.247 0.000 0.701 132 N CB -1.022 37.288 38.487 -0.295 0.000 0.899 132 N HN 0.271 nan 8.380 nan 0.000 0.548 133 Y N -0.743 119.495 120.300 -0.103 0.000 2.536 133 Y HA 0.316 5.035 4.550 0.283 0.000 0.347 133 Y C 1.418 177.276 175.900 -0.071 0.000 1.000 133 Y CA -0.660 57.349 58.100 -0.151 0.000 1.051 133 Y CB 0.919 39.294 38.460 -0.142 0.000 1.259 133 Y HN 0.117 nan 8.280 nan 0.000 0.468 134 H N 0.388 119.522 119.070 0.106 0.000 2.319 134 H HA -0.024 4.701 4.556 0.282 0.000 0.299 134 H C -0.195 175.151 175.328 0.030 0.000 1.092 134 H CA 1.347 57.419 56.048 0.041 0.000 1.302 134 H CB 0.361 30.143 29.762 0.034 0.000 1.373 134 H HN 0.331 nan 8.280 nan 0.000 0.497 135 K N 0.036 120.531 120.400 0.159 0.000 2.480 135 K HA 0.513 5.003 4.320 0.282 0.000 0.258 135 K C -1.676 174.923 176.600 -0.000 0.000 0.990 135 K CA -0.780 55.547 56.287 0.067 0.000 0.857 135 K CB 3.677 36.215 32.500 0.063 0.000 1.384 135 K HN -0.126 nan 8.250 nan 0.000 0.446 136 V N 2.247 122.148 119.914 -0.021 0.000 2.789 136 V HA 0.492 4.781 4.120 0.282 0.000 0.311 136 V C -1.872 174.210 176.094 -0.020 0.000 1.073 136 V CA -0.941 61.327 62.300 -0.054 0.000 0.921 136 V CB 1.875 33.652 31.823 -0.076 0.000 1.009 136 V HN 0.534 nan 8.190 nan 0.000 0.426 137 L N 9.329 130.527 121.223 -0.040 0.000 2.298 137 L HA 0.783 5.293 4.340 0.282 0.000 0.284 137 L C -2.650 174.226 176.870 0.009 0.000 1.013 137 L CA -2.448 52.374 54.840 -0.029 0.000 0.824 137 L CB 1.520 43.522 42.059 -0.096 0.000 1.221 137 L HN 0.508 nan 8.230 nan 0.000 0.418 138 P HA 0.378 nan 4.420 nan 0.000 0.293 138 P C -0.959 176.390 177.300 0.081 0.000 1.300 138 P CA -0.378 62.786 63.100 0.106 0.000 0.792 138 P CB 1.549 33.335 31.700 0.144 0.000 0.925 139 M N 2.470 122.120 119.600 0.084 0.000 2.777 139 M HA 0.341 4.990 4.480 0.282 0.000 0.288 139 M C 1.205 177.570 176.300 0.109 0.000 1.181 139 M CA -0.788 54.573 55.300 0.101 0.000 0.758 139 M CB 1.016 33.673 32.600 0.096 0.000 1.757 139 M HN 0.203 nan 8.290 nan 0.000 0.453 140 N N -0.018 118.750 118.700 0.113 0.000 2.513 140 N HA 0.059 4.968 4.740 0.282 0.000 0.196 140 N C 0.452 176.011 175.510 0.082 0.000 1.041 140 N CA 0.765 53.881 53.050 0.111 0.000 0.916 140 N CB 0.190 38.734 38.487 0.096 0.000 1.172 140 N HN 0.775 nan 8.380 nan 0.000 0.444 141 T N -2.180 112.415 114.554 0.068 0.000 2.912 141 T HA 0.508 5.027 4.350 0.282 0.000 0.280 141 T C 1.387 176.135 174.700 0.081 0.000 0.989 141 T CA -0.459 61.678 62.100 0.062 0.000 0.995 141 T CB 1.789 70.683 68.868 0.044 0.000 1.077 141 T HN 0.122 nan 8.240 nan 0.000 0.531 142 G N -0.238 108.615 108.800 0.088 0.000 2.418 142 G HA2 -0.150 3.979 3.960 0.282 0.000 0.217 142 G HA3 -0.150 3.979 3.960 0.282 0.000 0.217 142 G C 1.489 176.474 174.900 0.143 0.000 1.158 142 G CA 0.773 45.937 45.100 0.107 0.000 0.771 142 G HN 0.687 nan 8.290 nan 0.000 0.545 143 V N 0.519 120.508 119.914 0.126 0.000 2.490 143 V HA -0.141 4.148 4.120 0.282 0.000 0.250 143 V C 2.614 178.837 176.094 0.216 0.000 1.061 143 V CA 2.624 65.017 62.300 0.156 0.000 1.064 143 V CB -0.306 31.503 31.823 -0.024 0.000 0.670 143 V HN 0.548 nan 8.190 nan 0.000 0.461 144 E N -0.001 120.286 120.200 0.146 0.000 2.077 144 E HA -0.175 4.344 4.350 0.282 0.000 0.193 144 E C 2.304 178.996 176.600 0.154 0.000 0.989 144 E CA 1.269 57.761 56.400 0.154 0.000 0.800 144 E CB -0.360 29.413 29.700 0.123 0.000 0.746 144 E HN 0.705 nan 8.360 nan 0.000 0.452 145 A N 1.119 124.007 122.820 0.114 0.000 1.902 145 A HA -0.125 4.365 4.320 0.282 0.000 0.217 145 A C 2.402 180.006 177.584 0.033 0.000 1.181 145 A CA 1.792 53.860 52.037 0.050 0.000 0.623 145 A CB -1.073 17.940 19.000 0.021 0.000 0.818 145 A HN 0.370 nan 8.150 nan 0.000 0.443 146 G N -0.689 108.179 108.800 0.114 0.000 2.402 146 G HA2 -0.165 3.964 3.960 0.282 0.000 0.216 146 G HA3 -0.165 3.964 3.960 0.282 0.000 0.216 146 G C 1.413 176.327 174.900 0.022 0.000 1.162 146 G CA 0.845 45.933 45.100 -0.020 0.000 0.777 146 G HN 0.503 nan 8.290 nan 0.000 0.539 147 E N 0.432 120.849 120.200 0.362 0.000 2.085 147 E HA -0.118 4.401 4.350 0.282 0.000 0.194 147 E C 2.748 179.485 176.600 0.229 0.000 0.994 147 E CA 1.534 58.147 56.400 0.355 0.000 0.801 147 E CB -0.543 29.353 29.700 0.326 0.000 0.743 147 E HN 0.336 nan 8.360 nan 0.000 0.453 148 T N 1.146 115.804 114.554 0.174 0.000 2.788 148 T HA -0.104 4.415 4.350 0.282 0.000 0.268 148 T C 1.946 176.634 174.700 -0.020 0.000 1.044 148 T CA 1.342 63.484 62.100 0.070 0.000 1.139 148 T CB -0.155 68.657 68.868 -0.094 0.000 0.867 148 T HN 0.263 nan 8.240 nan 0.000 0.454 149 A N 0.381 123.157 122.820 -0.072 0.000 1.969 149 A HA -0.085 4.405 4.320 0.282 0.000 0.218 149 A C 2.663 180.183 177.584 -0.108 0.000 1.169 149 A CA 1.228 53.181 52.037 -0.141 0.000 0.635 149 A CB -1.196 17.665 19.000 -0.230 0.000 0.810 149 A HN 0.622 nan 8.150 nan 0.000 0.445 150 C N -0.607 118.657 119.300 -0.059 0.000 2.453 150 C HA -0.051 4.578 4.460 0.282 0.000 0.277 150 C C 2.705 177.764 174.990 0.115 0.000 1.262 150 C CA 1.258 60.297 59.018 0.036 0.000 1.718 150 C CB -0.984 26.860 27.740 0.174 0.000 2.031 150 C HN 0.619 nan 8.230 nan 0.000 0.480 151 K N 0.235 120.725 120.400 0.150 0.000 2.057 151 K HA -0.131 4.359 4.320 0.282 0.000 0.207 151 K C 1.872 178.560 176.600 0.145 0.000 1.049 151 K CA 1.029 57.426 56.287 0.184 0.000 0.931 151 K CB -0.328 32.326 32.500 0.256 0.000 0.714 151 K HN 0.227 nan 8.250 nan 0.000 0.440 152 L N 1.041 122.311 121.223 0.078 0.000 2.012 152 L HA -0.167 4.342 4.340 0.282 0.000 0.210 152 L C 2.373 179.294 176.870 0.085 0.000 1.073 152 L CA 1.882 56.753 54.840 0.052 0.000 0.748 152 L CB -1.225 40.810 42.059 -0.041 0.000 0.891 152 L HN 0.164 nan 8.230 nan 0.000 0.431 153 A N -0.968 121.870 122.820 0.030 0.000 1.902 153 A HA -0.210 4.279 4.320 0.282 0.000 0.217 153 A C 2.449 180.110 177.584 0.128 0.000 1.181 153 A CA 1.547 53.610 52.037 0.044 0.000 0.623 153 A CB -0.412 18.558 19.000 -0.050 0.000 0.818 153 A HN 0.379 nan 8.150 nan 0.000 0.443 154 R N -0.748 119.799 120.500 0.079 0.000 2.070 154 R HA -0.127 4.382 4.340 0.282 0.000 0.233 154 R C 2.352 178.622 176.300 -0.051 0.000 1.137 154 R CA 1.710 57.789 56.100 -0.035 0.000 0.945 154 R CB -0.267 30.110 30.300 0.129 0.000 0.845 154 R HN 0.409 nan 8.270 nan 0.000 0.430 155 K N 0.181 120.685 120.400 0.173 0.000 2.032 155 K HA -0.211 4.278 4.320 0.282 0.000 0.209 155 K C 1.675 178.392 176.600 0.195 0.000 1.048 155 K CA 1.636 58.069 56.287 0.244 0.000 0.927 155 K CB -0.483 32.151 32.500 0.224 0.000 0.712 155 K HN 0.264 nan 8.250 nan 0.000 0.441 156 W N 0.551 121.858 121.300 0.011 0.000 2.335 156 W HA -0.121 4.708 4.660 0.283 0.000 0.311 156 W C 1.861 178.360 176.519 -0.033 0.000 1.213 156 W CA 2.426 59.769 57.345 -0.003 0.000 1.274 156 W CB -0.844 28.606 29.460 -0.017 0.000 1.148 156 W HN 0.159 nan 8.180 nan 0.000 0.498 157 G N -0.716 108.116 108.800 0.053 0.000 2.442 157 G HA2 -0.344 3.786 3.960 0.282 0.000 0.219 157 G HA3 -0.344 3.786 3.960 0.282 0.000 0.219 157 G C 1.097 175.800 174.900 -0.328 0.000 1.141 157 G CA 1.443 46.395 45.100 -0.246 0.000 0.763 157 G HN 0.381 nan 8.290 nan 0.000 0.554 158 Y N 1.048 121.314 120.300 -0.057 0.000 2.201 158 Y HA 0.007 4.726 4.550 0.282 0.000 0.292 158 Y C 3.313 179.134 175.900 -0.132 0.000 1.119 158 Y CA 1.401 59.453 58.100 -0.079 0.000 1.127 158 Y CB -1.068 37.376 38.460 -0.026 0.000 1.019 158 Y HN 0.261 nan 8.280 nan 0.000 0.514 159 T N -3.172 111.405 114.554 0.040 0.000 3.023 159 T HA 0.009 4.529 4.350 0.282 0.000 0.266 159 T C 1.522 176.136 174.700 -0.142 0.000 1.093 159 T CA 1.291 63.376 62.100 -0.024 0.000 1.129 159 T CB -0.652 68.233 68.868 0.028 0.000 0.899 159 T HN 0.090 nan 8.240 nan 0.000 0.491 160 V N 0.228 119.936 119.914 -0.345 0.000 2.948 160 V HA 0.308 4.597 4.120 0.282 0.000 0.234 160 V C 2.508 178.266 176.094 -0.560 0.000 1.205 160 V CA 0.475 62.485 62.300 -0.482 0.000 1.234 160 V CB -0.093 31.281 31.823 -0.748 0.000 1.020 160 V HN 0.274 nan 8.190 nan 0.000 0.491 161 K N 0.587 120.467 120.400 -0.867 0.000 2.148 161 K HA -0.007 4.482 4.320 0.282 0.000 0.204 161 K C 1.354 177.782 176.600 -0.285 0.000 1.050 161 K CA 1.476 57.392 56.287 -0.619 0.000 0.942 161 K CB -0.053 32.024 32.500 -0.705 0.000 0.724 161 K HN 0.613 nan 8.250 nan 0.000 0.446 162 G N 0.275 108.943 108.800 -0.220 0.000 2.148 162 G HA2 -0.189 3.940 3.960 0.282 0.000 0.203 162 G HA3 -0.189 3.940 3.960 0.282 0.000 0.203 162 G C 0.025 174.906 174.900 -0.032 0.000 0.993 162 G CA -0.011 45.029 45.100 -0.099 0.000 0.661 162 G HN 0.218 nan 8.290 nan 0.000 0.518 163 I N 1.269 121.834 120.570 -0.009 0.000 2.710 163 I HA 0.131 4.471 4.170 0.282 0.000 0.286 163 I C 1.178 177.406 176.117 0.186 0.000 1.181 163 I CA 0.076 61.425 61.300 0.082 0.000 1.430 163 I CB 0.859 38.894 38.000 0.058 0.000 1.367 163 I HN 0.357 nan 8.210 nan 0.000 0.577 164 Q N 5.918 125.782 119.800 0.106 0.000 2.364 164 Q HA 0.112 4.621 4.340 0.282 0.000 0.267 164 Q C -0.725 175.252 176.000 -0.038 0.000 0.999 164 Q CA -0.246 55.565 55.803 0.013 0.000 0.886 164 Q CB 0.707 29.439 28.738 -0.010 0.000 1.243 164 Q HN 0.420 nan 8.270 nan 0.000 0.415 165 K N 3.151 123.318 120.400 -0.388 0.000 2.297 165 K HA 0.112 4.601 4.320 0.282 0.000 0.286 165 K C -1.312 174.990 176.600 -0.497 0.000 1.053 165 K CA 0.065 55.786 56.287 -0.944 0.000 0.940 165 K CB 0.615 32.181 32.500 -1.555 0.000 1.019 165 K HN 0.486 nan 8.250 nan 0.000 0.475 166 Y N 2.324 122.571 120.300 -0.089 0.000 2.747 166 Y HA 0.181 4.900 4.550 0.283 0.000 0.362 166 Y C 0.288 176.307 175.900 0.198 0.000 1.026 166 Y CA -0.487 57.595 58.100 -0.030 0.000 1.135 166 Y CB 0.808 39.251 38.460 -0.028 0.000 1.175 166 Y HN 0.473 nan 8.280 nan 0.000 0.643 167 K N 0.823 121.445 120.400 0.369 0.000 2.397 167 K HA 0.399 4.888 4.320 0.282 0.000 0.202 167 K C 0.636 177.387 176.600 0.253 0.000 1.022 167 K CA -0.215 56.227 56.287 0.258 0.000 1.141 167 K CB 0.537 33.134 32.500 0.161 0.000 0.857 167 K HN 0.438 nan 8.250 nan 0.000 0.514 168 A N 1.998 125.013 122.820 0.325 0.000 2.440 168 A HA 0.156 4.646 4.320 0.282 0.000 0.251 168 A C -0.155 177.524 177.584 0.157 0.000 1.089 168 A CA 0.077 52.178 52.037 0.107 0.000 0.779 168 A CB 0.309 19.178 19.000 -0.218 0.000 1.022 168 A HN 0.070 nan 8.150 nan 0.000 0.492 169 K N 1.759 122.236 120.400 0.129 0.000 2.208 169 K HA 0.682 5.171 4.320 0.282 0.000 0.247 169 K C -1.201 175.485 176.600 0.142 0.000 0.953 169 K CA -0.436 55.956 56.287 0.175 0.000 0.837 169 K CB 2.117 34.704 32.500 0.144 0.000 1.131 169 K HN 0.632 nan 8.250 nan 0.000 0.431 170 I N 1.804 122.489 120.570 0.193 0.000 2.466 170 I HA 0.213 4.552 4.170 0.282 0.000 0.289 170 I C -0.431 175.615 176.117 -0.118 0.000 1.026 170 I CA -1.202 60.068 61.300 -0.049 0.000 1.078 170 I CB 2.084 39.973 38.000 -0.185 0.000 1.249 170 I HN 0.145 nan 8.210 nan 0.000 0.429 171 V N 6.324 126.136 119.914 -0.169 0.000 2.567 171 V HA 0.434 4.723 4.120 0.282 0.000 0.289 171 V C -0.425 175.539 176.094 -0.217 0.000 1.049 171 V CA -0.223 62.087 62.300 0.016 0.000 0.969 171 V CB 1.199 33.111 31.823 0.149 0.000 0.995 171 V HN 0.383 nan 8.190 nan 0.000 0.471 172 F N 1.315 121.370 119.950 0.175 0.000 2.593 172 F HA 0.780 5.476 4.527 0.281 0.000 0.320 172 F C 0.404 176.352 175.800 0.245 0.000 1.060 172 F CA -0.833 57.222 58.000 0.093 0.000 0.940 172 F CB 1.727 40.723 39.000 -0.006 0.000 1.268 172 F HN 0.540 nan 8.300 nan 0.000 0.475 173 A N 1.139 124.205 122.820 0.409 0.000 2.309 173 A HA 0.748 5.237 4.320 0.282 0.000 0.298 173 A C -0.208 177.534 177.584 0.263 0.000 1.165 173 A CA -0.451 51.828 52.037 0.403 0.000 0.821 173 A CB 0.212 19.523 19.000 0.519 0.000 1.102 173 A HN 1.000 nan 8.150 nan 0.000 0.500 174 A N 1.223 124.179 122.820 0.226 0.000 2.540 174 A HA 0.474 4.963 4.320 0.282 0.000 0.239 174 A C 1.536 179.180 177.584 0.101 0.000 1.061 174 A CA 0.811 52.937 52.037 0.147 0.000 0.758 174 A CB -0.607 18.471 19.000 0.129 0.000 0.991 174 A HN 2.743 nan 8.150 nan 0.000 0.502 175 G N 1.713 110.561 108.800 0.080 0.000 2.157 175 G HA2 -0.284 3.846 3.960 0.282 0.000 0.248 175 G HA3 -0.284 3.846 3.960 0.282 0.000 0.248 175 G C 0.092 175.016 174.900 0.040 0.000 0.979 175 G CA 0.514 45.642 45.100 0.047 0.000 0.650 175 G HN 1.750 nan 8.290 nan 0.000 0.529 176 N N -0.798 117.950 118.700 0.080 0.000 2.415 176 N HA 0.525 5.434 4.740 0.282 0.000 0.248 176 N C -0.519 175.130 175.510 0.231 0.000 1.271 176 N CA -0.232 52.897 53.050 0.132 0.000 0.913 176 N CB 0.635 39.242 38.487 0.200 0.000 1.129 176 N HN 0.451 nan 8.380 nan 0.000 0.444 177 F N 1.655 121.665 119.950 0.100 0.000 2.653 177 F HA 0.352 5.047 4.527 0.279 0.000 0.327 177 F C -1.172 174.739 175.800 0.185 0.000 1.195 177 F CA -0.845 57.203 58.000 0.080 0.000 0.993 177 F CB 1.078 40.094 39.000 0.026 0.000 1.259 177 F HN 0.760 nan 8.300 nan 0.000 0.478 178 W N 5.422 126.422 121.300 -0.500 0.000 1.887 178 W HA 0.691 5.518 4.660 0.280 0.000 0.324 178 W C -0.079 176.171 176.519 -0.448 0.000 0.892 178 W CA -0.667 56.489 57.345 -0.315 0.000 2.330 178 W CB 0.037 29.414 29.460 -0.139 0.000 1.197 178 W HN 0.958 nan 8.180 nan 0.000 0.547 179 G N 1.884 110.008 108.800 -1.128 0.000 2.318 179 G HA2 -0.107 4.022 3.960 0.282 0.000 0.367 179 G HA3 -0.107 4.022 3.960 0.282 0.000 0.367 179 G C -0.049 174.367 174.900 -0.806 0.000 1.260 179 G CA -0.587 44.068 45.100 -0.741 0.000 1.055 179 G HN 0.024 nan 8.290 nan 0.000 0.484 180 R N 0.152 120.381 120.500 -0.452 0.000 2.566 180 R HA 0.244 4.754 4.340 0.282 0.000 0.388 180 R C 1.210 177.316 176.300 -0.324 0.000 0.989 180 R CA 0.764 56.660 56.100 -0.341 0.000 1.164 180 R CB 0.195 30.384 30.300 -0.185 0.000 1.459 180 R HN 1.000 nan 8.270 nan 0.000 0.553 181 T N -1.327 113.024 114.554 -0.338 0.000 2.802 181 T HA 0.086 4.606 4.350 0.282 0.000 0.305 181 T C 1.622 176.183 174.700 -0.232 0.000 1.053 181 T CA -0.574 61.379 62.100 -0.245 0.000 1.058 181 T CB 1.031 69.791 68.868 -0.180 0.000 0.988 181 T HN -0.216 nan 8.240 nan 0.000 0.539 182 L N 1.432 122.572 121.223 -0.138 0.000 2.043 182 L HA -0.095 4.415 4.340 0.282 0.000 0.212 182 L C 2.980 179.847 176.870 -0.004 0.000 1.075 182 L CA 1.777 56.583 54.840 -0.057 0.000 0.752 182 L CB -1.773 40.264 42.059 -0.038 0.000 0.891 182 L HN 0.882 nan 8.230 nan 0.000 0.432 183 S N -0.706 114.995 115.700 0.002 0.000 2.368 183 S HA -0.135 4.504 4.470 0.282 0.000 0.224 183 S C 2.128 176.758 174.600 0.049 0.000 1.029 183 S CA 1.001 59.304 58.200 0.172 0.000 0.988 183 S CB -0.399 63.008 63.200 0.346 0.000 0.838 183 S HN 0.529 nan 8.310 nan 0.000 0.462 184 A N 2.255 124.742 122.820 -0.555 0.000 1.902 184 A HA -0.052 4.438 4.320 0.282 0.000 0.217 184 A C 2.142 179.278 177.584 -0.747 0.000 1.181 184 A CA 1.514 52.728 52.037 -1.371 0.000 0.623 184 A CB -0.855 17.121 19.000 -1.706 0.000 0.818 184 A HN 0.671 nan 8.150 nan 0.000 0.443 185 I N -3.408 116.925 120.570 -0.395 0.000 3.111 185 I HA -0.024 4.315 4.170 0.282 0.000 0.272 185 I C 1.749 177.812 176.117 -0.090 0.000 1.268 185 I CA 1.436 62.636 61.300 -0.166 0.000 1.467 185 I CB -0.248 37.755 38.000 0.005 0.000 1.087 185 I HN 0.057 nan 8.210 nan 0.000 0.467 186 S N 1.353 117.039 115.700 -0.024 0.000 2.453 186 S HA -0.086 4.554 4.470 0.282 0.000 0.231 186 S C 1.939 176.487 174.600 -0.087 0.000 1.005 186 S CA 1.471 59.663 58.200 -0.013 0.000 0.949 186 S CB -0.213 63.102 63.200 0.191 0.000 0.774 186 S HN 0.802 nan 8.310 nan 0.000 0.510 187 S N 0.086 115.699 115.700 -0.144 0.000 2.540 187 S HA 0.256 4.895 4.470 0.282 0.000 0.218 187 S C 0.551 175.015 174.600 -0.227 0.000 0.977 187 S CA -0.449 57.556 58.200 -0.326 0.000 0.918 187 S CB 0.138 62.648 63.200 -1.150 0.000 0.806 187 S HN 0.188 nan 8.310 nan 0.000 0.496 188 S N 1.856 117.443 115.700 -0.189 0.000 2.580 188 S HA 0.371 5.011 4.470 0.282 0.000 0.274 188 S C 1.124 175.700 174.600 -0.039 0.000 1.329 188 S CA 0.179 58.348 58.200 -0.052 0.000 1.036 188 S CB 0.938 64.163 63.200 0.042 0.000 0.919 188 S HN 0.568 nan 8.310 nan 0.000 0.515 189 T N 0.116 114.715 114.554 0.074 0.000 3.105 189 T HA 0.208 4.727 4.350 0.282 0.000 0.253 189 T C -0.050 174.806 174.700 0.261 0.000 1.047 189 T CA -0.372 61.800 62.100 0.120 0.000 0.944 189 T CB -0.104 68.816 68.868 0.085 0.000 1.016 189 T HN 0.491 nan 8.240 nan 0.000 0.544 190 D N 2.371 122.938 120.400 0.278 0.000 2.347 190 D HA 0.322 5.131 4.640 0.282 0.000 0.235 190 D C -1.749 174.595 176.300 0.073 0.000 1.149 190 D CA -2.629 51.486 54.000 0.191 0.000 0.850 190 D CB 1.962 42.856 40.800 0.156 0.000 1.061 190 D HN -0.047 nan 8.370 nan 0.000 0.487 191 P HA -0.127 nan 4.420 nan 0.000 0.217 191 P C 1.125 178.157 177.300 -0.447 0.000 1.148 191 P CA 1.221 63.933 63.100 -0.647 0.000 0.828 191 P CB 0.244 31.751 31.700 -0.321 0.000 0.783 192 T N -1.608 112.843 114.554 -0.172 0.000 2.833 192 T HA -0.109 4.410 4.350 0.282 0.000 0.269 192 T C 1.989 176.705 174.700 0.026 0.000 1.054 192 T CA 1.616 63.670 62.100 -0.076 0.000 1.135 192 T CB -0.753 68.094 68.868 -0.034 0.000 0.869 192 T HN 0.116 nan 8.240 nan 0.000 0.466 193 S N 0.447 116.186 115.700 0.064 0.000 2.377 193 S HA -0.002 4.637 4.470 0.282 0.000 0.223 193 S C 1.777 176.574 174.600 0.329 0.000 1.030 193 S CA 0.952 59.261 58.200 0.181 0.000 0.970 193 S CB -0.157 63.151 63.200 0.180 0.000 0.830 193 S HN 0.866 nan 8.310 nan 0.000 0.473 194 Y N 0.106 120.535 120.300 0.215 0.000 2.498 194 Y HA 0.475 5.194 4.550 0.282 0.000 0.259 194 Y C 0.187 176.295 175.900 0.347 0.000 1.086 194 Y CA -0.752 57.531 58.100 0.304 0.000 1.287 194 Y CB -0.517 37.900 38.460 -0.071 0.000 1.146 194 Y HN -0.075 nan 8.280 nan 0.000 0.523 195 D N 1.902 122.148 120.400 -0.257 0.000 2.450 195 D HA 0.266 5.075 4.640 0.282 0.000 0.247 195 D C 1.349 177.431 176.300 -0.363 0.000 1.162 195 D CA 1.850 55.705 54.000 -0.243 0.000 0.879 195 D CB 0.790 41.367 40.800 -0.372 0.000 1.163 195 D HN 0.742 nan 8.370 nan 0.000 0.472 196 G N 3.209 111.872 108.800 -0.229 0.000 2.159 196 G HA2 -0.291 3.838 3.960 0.282 0.000 0.256 196 G HA3 -0.291 3.838 3.960 0.282 0.000 0.256 196 G C 0.568 175.212 174.900 -0.427 0.000 0.977 196 G CA 0.191 45.054 45.100 -0.396 0.000 0.652 196 G HN 0.456 nan 8.290 nan 0.000 0.531 197 F N 1.464 121.444 119.950 0.051 0.000 2.683 197 F HA 0.494 5.192 4.527 0.285 0.000 0.306 197 F C 1.729 177.381 175.800 -0.248 0.000 1.102 197 F CA -0.628 57.363 58.000 -0.015 0.000 1.244 197 F CB 0.301 39.356 39.000 0.092 0.000 1.029 197 F HN 0.322 nan 8.300 nan 0.000 0.545 198 G N 1.000 109.549 108.800 -0.418 0.000 2.563 198 G HA2 0.456 4.585 3.960 0.282 0.000 0.283 198 G HA3 0.456 4.585 3.960 0.282 0.000 0.283 198 G C -1.889 172.709 174.900 -0.503 0.000 1.309 198 G CA -0.783 43.635 45.100 -1.137 0.000 1.022 198 G HN -0.049 nan 8.290 nan 0.000 0.501 199 P HA 0.417 nan 4.420 nan 0.000 0.274 199 P C -1.198 175.736 177.300 -0.611 0.000 1.256 199 P CA -0.234 62.543 63.100 -0.538 0.000 0.795 199 P CB 0.715 32.288 31.700 -0.212 0.000 1.038 200 F N -1.258 118.681 119.950 -0.018 0.000 2.557 200 F HA 0.438 5.134 4.527 0.281 0.000 0.336 200 F C 0.858 176.597 175.800 -0.102 0.000 1.058 200 F CA -1.359 56.614 58.000 -0.044 0.000 0.988 200 F CB 0.581 39.557 39.000 -0.041 0.000 1.275 200 F HN 0.123 nan 8.300 nan 0.000 0.488 201 M N 5.170 124.798 119.600 0.046 0.000 2.268 201 M HA 0.271 4.920 4.480 0.282 0.000 0.349 201 M C -2.432 173.693 176.300 -0.293 0.000 1.485 201 M CA -2.000 53.163 55.300 -0.229 0.000 1.094 201 M CB -0.164 32.140 32.600 -0.493 0.000 1.843 201 M HN 0.199 nan 8.290 nan 0.000 0.460 202 P HA 0.384 nan 4.420 nan 0.000 0.276 202 P C 0.335 177.554 177.300 -0.135 0.000 1.261 202 P CA 0.329 63.366 63.100 -0.104 0.000 0.800 202 P CB 0.662 32.345 31.700 -0.030 0.000 1.066 203 G N -0.860 107.970 108.800 0.050 0.000 2.143 203 G HA2 -0.200 3.929 3.960 0.282 0.000 0.249 203 G HA3 -0.200 3.929 3.960 0.282 0.000 0.249 203 G C -0.375 174.810 174.900 0.474 0.000 0.981 203 G CA -0.380 44.836 45.100 0.192 0.000 0.665 203 G HN 0.369 nan 8.290 nan 0.000 0.528 204 F N 1.934 122.008 119.950 0.207 0.000 2.361 204 F HA 0.518 5.214 4.527 0.282 0.000 0.364 204 F C 0.017 175.961 175.800 0.239 0.000 1.117 204 F CA -2.003 56.185 58.000 0.314 0.000 1.071 204 F CB 1.399 40.535 39.000 0.227 0.000 1.188 204 F HN -0.079 nan 8.300 nan 0.000 0.464 205 D N 3.742 124.405 120.400 0.440 0.000 2.198 205 D HA 0.548 5.357 4.640 0.282 0.000 0.247 205 D C -0.147 176.333 176.300 0.300 0.000 1.010 205 D CA -0.129 54.037 54.000 0.277 0.000 0.880 205 D CB 2.583 43.493 40.800 0.183 0.000 1.209 205 D HN 0.275 nan 8.370 nan 0.000 0.451 206 I N 2.055 122.747 120.570 0.204 0.000 2.436 206 I HA 0.405 4.744 4.170 0.282 0.000 0.289 206 I C 0.008 176.215 176.117 0.150 0.000 1.010 206 I CA -0.850 60.570 61.300 0.201 0.000 1.098 206 I CB 1.528 39.608 38.000 0.133 0.000 1.266 206 I HN 0.233 nan 8.210 nan 0.000 0.434 207 I N 3.746 124.423 120.570 0.178 0.000 2.957 207 I HA 0.728 5.068 4.170 0.282 0.000 0.310 207 I C -2.750 173.465 176.117 0.163 0.000 1.063 207 I CA -2.817 58.559 61.300 0.128 0.000 1.033 207 I CB 1.874 39.917 38.000 0.072 0.000 1.230 207 I HN 0.179 nan 8.210 nan 0.000 0.447 208 P HA 0.040 nan 4.420 nan 0.000 0.268 208 P C -1.184 176.236 177.300 0.200 0.000 1.205 208 P CA 0.318 63.500 63.100 0.137 0.000 0.771 208 P CB 0.146 31.891 31.700 0.074 0.000 0.858 209 Y N 3.249 123.590 120.300 0.069 0.000 2.426 209 Y HA 0.045 4.765 4.550 0.283 0.000 0.344 209 Y C 1.342 177.157 175.900 -0.142 0.000 1.256 209 Y CA 0.323 58.443 58.100 0.033 0.000 1.451 209 Y CB -0.057 38.413 38.460 0.017 0.000 1.342 209 Y HN 0.513 nan 8.280 nan 0.000 0.600 210 N N 2.665 120.676 118.700 -1.148 0.000 2.727 210 N HA -0.237 4.672 4.740 0.282 0.000 0.249 210 N C -1.948 173.268 175.510 -0.491 0.000 1.048 210 N CA 1.254 53.499 53.050 -1.342 0.000 0.714 210 N CB -1.226 36.726 38.487 -0.892 0.000 0.959 210 N HN 0.635 nan 8.380 nan 0.000 0.544 211 D N 0.270 120.589 120.400 -0.137 0.000 2.402 211 D HA 0.207 5.016 4.640 0.282 0.000 0.252 211 D C 0.787 177.148 176.300 0.101 0.000 1.294 211 D CA -0.585 53.421 54.000 0.010 0.000 0.948 211 D CB 0.586 41.387 40.800 0.002 0.000 1.202 211 D HN 0.009 nan 8.370 nan 0.000 0.561 212 L N 4.837 126.117 121.223 0.095 0.000 2.044 212 L HA 0.116 4.625 4.340 0.282 0.000 0.205 212 L C -0.747 176.101 176.870 -0.036 0.000 1.075 212 L CA 1.207 56.061 54.840 0.023 0.000 0.747 212 L CB -1.628 40.444 42.059 0.023 0.000 0.903 212 L HN 0.363 nan 8.230 nan 0.000 0.435 213 P HA -0.145 nan 4.420 nan 0.000 0.215 213 P C 1.566 178.836 177.300 -0.050 0.000 1.153 213 P CA 1.860 64.941 63.100 -0.033 0.000 0.853 213 P CB -0.014 31.674 31.700 -0.019 0.000 0.788 214 A N -0.864 121.930 122.820 -0.044 0.000 1.969 214 A HA -0.146 4.343 4.320 0.282 0.000 0.218 214 A C 2.240 179.759 177.584 -0.109 0.000 1.169 214 A CA 1.144 53.150 52.037 -0.052 0.000 0.635 214 A CB -1.582 17.406 19.000 -0.019 0.000 0.810 214 A HN 0.146 nan 8.150 nan 0.000 0.445 215 L N -0.734 120.390 121.223 -0.164 0.000 2.005 215 L HA -0.181 4.328 4.340 0.282 0.000 0.207 215 L C 2.634 179.353 176.870 -0.251 0.000 1.072 215 L CA 2.094 56.745 54.840 -0.315 0.000 0.744 215 L CB -0.338 41.448 42.059 -0.454 0.000 0.895 215 L HN 0.631 nan 8.230 nan 0.000 0.433 216 E N -0.181 119.915 120.200 -0.174 0.000 2.160 216 E HA -0.319 4.200 4.350 0.282 0.000 0.195 216 E C 2.265 178.767 176.600 -0.164 0.000 0.991 216 E CA 1.257 57.574 56.400 -0.138 0.000 0.810 216 E CB 0.030 29.695 29.700 -0.058 0.000 0.742 216 E HN 0.332 nan 8.360 nan 0.000 0.466 217 R N -0.160 120.265 120.500 -0.126 0.000 2.066 217 R HA -0.081 4.428 4.340 0.282 0.000 0.232 217 R C 2.265 178.490 176.300 -0.125 0.000 1.131 217 R CA 1.279 57.316 56.100 -0.104 0.000 0.955 217 R CB -0.268 29.992 30.300 -0.066 0.000 0.851 217 R HN 0.190 nan 8.270 nan 0.000 0.432 218 A N 0.878 123.617 122.820 -0.135 0.000 1.933 218 A HA -0.086 4.404 4.320 0.282 0.000 0.218 218 A C 1.997 179.488 177.584 -0.155 0.000 1.175 218 A CA 1.054 53.019 52.037 -0.121 0.000 0.628 218 A CB -0.433 18.495 19.000 -0.120 0.000 0.814 218 A HN 0.347 nan 8.150 nan 0.000 0.444 219 L N -0.121 120.955 121.223 -0.246 0.000 2.610 219 L HA -0.078 4.431 4.340 0.282 0.000 0.232 219 L C 2.120 178.746 176.870 -0.406 0.000 1.149 219 L CA 0.115 54.768 54.840 -0.311 0.000 0.872 219 L CB -0.418 41.409 42.059 -0.386 0.000 0.992 219 L HN 0.400 nan 8.230 nan 0.000 0.447 220 Q N -0.038 119.575 119.800 -0.312 0.000 2.167 220 Q HA -0.117 4.393 4.340 0.282 0.000 0.202 220 Q C 0.654 176.591 176.000 -0.105 0.000 0.970 220 Q CA 0.838 56.514 55.803 -0.212 0.000 0.855 220 Q CB -0.387 28.273 28.738 -0.131 0.000 0.911 220 Q HN 0.356 nan 8.270 nan 0.000 0.438 221 D N 2.043 122.395 120.400 -0.080 0.000 2.363 221 D HA -0.007 4.802 4.640 0.282 0.000 0.263 221 D C -1.599 174.693 176.300 -0.013 0.000 1.258 221 D CA -1.710 52.273 54.000 -0.029 0.000 0.907 221 D CB 1.035 41.828 40.800 -0.011 0.000 1.107 221 D HN 0.002 nan 8.370 nan 0.000 0.495 222 P HA -0.037 nan 4.420 nan 0.000 0.237 222 P C 0.399 177.719 177.300 0.033 0.000 1.178 222 P CA 0.246 63.361 63.100 0.025 0.000 0.766 222 P CB 0.428 32.143 31.700 0.025 0.000 0.876 223 N N -0.270 118.451 118.700 0.036 0.000 2.467 223 N HA 0.008 4.917 4.740 0.282 0.000 0.184 223 N C 0.273 175.815 175.510 0.054 0.000 1.106 223 N CA 0.206 53.286 53.050 0.050 0.000 0.892 223 N CB -0.199 38.328 38.487 0.067 0.000 0.969 223 N HN 0.052 nan 8.380 nan 0.000 0.454 224 V N 1.577 121.521 119.914 0.049 0.000 2.479 224 V HA 0.120 4.409 4.120 0.282 0.000 0.281 224 V C 1.308 177.453 176.094 0.085 0.000 1.031 224 V CA -0.104 62.229 62.300 0.054 0.000 1.038 224 V CB 0.851 32.688 31.823 0.024 0.000 0.981 224 V HN 0.178 nan 8.190 nan 0.000 0.478 225 A N 4.472 127.345 122.820 0.088 0.000 1.943 225 A HA 0.700 5.189 4.320 0.282 0.000 0.213 225 A C 1.016 178.672 177.584 0.120 0.000 1.181 225 A CA 0.986 53.123 52.037 0.167 0.000 0.653 225 A CB 0.146 19.212 19.000 0.110 0.000 0.833 225 A HN 1.188 nan 8.150 nan 0.000 0.451 226 A N -1.970 120.861 122.820 0.019 0.000 2.610 226 A HA 0.597 5.086 4.320 0.282 0.000 0.291 226 A C -1.739 175.819 177.584 -0.042 0.000 1.086 226 A CA -0.418 51.590 52.037 -0.048 0.000 0.677 226 A CB 0.575 19.492 19.000 -0.138 0.000 1.278 226 A HN 0.808 nan 8.150 nan 0.000 0.414 227 F N 1.371 121.188 119.950 -0.221 0.000 2.499 227 F HA 0.698 5.395 4.527 0.284 0.000 0.333 227 F C -0.440 175.207 175.800 -0.256 0.000 1.138 227 F CA -0.949 56.888 58.000 -0.272 0.000 0.945 227 F CB 1.630 40.501 39.000 -0.215 0.000 1.181 227 F HN 0.655 nan 8.300 nan 0.000 0.435 228 M N 7.875 126.943 119.600 -0.887 0.000 2.300 228 M HA 0.729 5.378 4.480 0.282 0.000 0.348 228 M C -1.954 173.823 176.300 -0.871 0.000 1.151 228 M CA -0.542 54.286 55.300 -0.787 0.000 1.046 228 M CB 1.336 33.461 32.600 -0.791 0.000 1.647 228 M HN 0.575 nan 8.290 nan 0.000 0.451 229 V N 4.470 124.073 119.914 -0.518 0.000 3.077 229 V HA 0.385 4.675 4.120 0.282 0.000 0.299 229 V C -1.604 174.499 176.094 0.014 0.000 1.276 229 V CA -0.594 61.545 62.300 -0.269 0.000 0.993 229 V CB 2.838 34.439 31.823 -0.369 0.000 1.076 229 V HN 0.966 nan 8.190 nan 0.000 0.434 230 E N 6.545 126.809 120.200 0.106 0.000 2.227 230 E HA 0.340 4.860 4.350 0.282 0.000 0.282 230 E C -1.940 174.833 176.600 0.288 0.000 1.015 230 E CA -1.611 54.872 56.400 0.137 0.000 0.823 230 E CB 1.736 31.477 29.700 0.069 0.000 1.081 230 E HN 0.514 nan 8.360 nan 0.000 0.396 231 P HA -0.110 nan 4.420 nan 0.000 0.216 231 P C -0.192 177.303 177.300 0.324 0.000 1.150 231 P CA 1.268 64.555 63.100 0.312 0.000 0.837 231 P CB 0.347 32.186 31.700 0.232 0.000 0.786 232 I N -1.044 119.668 120.570 0.237 0.000 2.499 232 I HA 0.186 4.526 4.170 0.282 0.000 0.288 232 I C -0.095 176.078 176.117 0.093 0.000 1.048 232 I CA -0.862 60.556 61.300 0.197 0.000 1.062 232 I CB 2.254 40.330 38.000 0.126 0.000 1.238 232 I HN -0.302 nan 8.210 nan 0.000 0.426 233 Q N 3.960 123.744 119.800 -0.026 0.000 2.286 233 Q HA 0.176 4.685 4.340 0.282 0.000 0.265 233 Q C 1.021 177.002 176.000 -0.033 0.000 1.080 233 Q CA -0.023 55.700 55.803 -0.134 0.000 0.906 233 Q CB 1.616 30.123 28.738 -0.385 0.000 1.227 233 Q HN 0.944 nan 8.270 nan 0.000 0.409 234 G N 2.844 111.647 108.800 0.005 0.000 2.547 234 G HA2 -0.213 3.916 3.960 0.282 0.000 0.214 234 G HA3 -0.213 3.916 3.960 0.282 0.000 0.214 234 G C 0.986 175.869 174.900 -0.028 0.000 1.254 234 G CA 0.181 45.284 45.100 0.004 0.000 0.817 234 G HN 0.513 nan 8.290 nan 0.000 0.551 235 E N 1.180 121.348 120.200 -0.053 0.000 2.204 235 E HA -0.059 4.461 4.350 0.282 0.000 0.195 235 E C 2.711 179.277 176.600 -0.057 0.000 0.990 235 E CA 0.900 57.221 56.400 -0.132 0.000 0.821 235 E CB -0.570 28.937 29.700 -0.321 0.000 0.750 235 E HN 0.356 nan 8.360 nan 0.000 0.477 236 A N 0.303 123.117 122.820 -0.009 0.000 2.178 236 A HA 0.114 4.603 4.320 0.282 0.000 0.218 236 A C 1.533 179.145 177.584 0.045 0.000 1.157 236 A CA 1.357 53.411 52.037 0.027 0.000 0.689 236 A CB -0.223 18.763 19.000 -0.024 0.000 0.787 236 A HN 0.294 nan 8.150 nan 0.000 0.465 237 G N -1.982 106.828 108.800 0.017 0.000 2.247 237 G HA2 0.130 4.259 3.960 0.282 0.000 0.111 237 G HA3 0.130 4.259 3.960 0.282 0.000 0.111 237 G C 0.269 175.173 174.900 0.007 0.000 1.045 237 G CA -0.209 44.902 45.100 0.018 0.000 0.715 237 G HN 1.384 nan 8.290 nan 0.000 0.485 238 V N -2.253 117.663 119.914 0.004 0.000 6.016 238 V HA -0.259 4.030 4.120 0.282 0.000 0.265 238 V C 1.029 177.144 176.094 0.036 0.000 0.621 238 V CA 1.036 63.348 62.300 0.019 0.000 0.592 238 V CB -1.574 30.260 31.823 0.018 0.000 0.298 238 V HN 1.268 nan 8.190 nan 0.000 0.615 239 V N 2.796 122.736 119.914 0.043 0.000 2.353 239 V HA 0.287 4.577 4.120 0.282 0.000 0.264 239 V C 0.434 176.637 176.094 0.180 0.000 1.049 239 V CA -0.335 62.021 62.300 0.093 0.000 0.896 239 V CB 1.419 33.294 31.823 0.087 0.000 1.025 239 V HN 0.446 nan 8.190 nan 0.000 0.475 240 V N 8.697 128.686 119.914 0.124 0.000 2.432 240 V HA 0.325 4.614 4.120 0.282 0.000 0.275 240 V C -1.497 174.636 176.094 0.066 0.000 1.043 240 V CA -1.307 61.057 62.300 0.107 0.000 0.925 240 V CB 1.314 33.160 31.823 0.038 0.000 0.985 240 V HN 0.742 nan 8.190 nan 0.000 0.466 241 P HA 0.277 nan 4.420 nan 0.000 0.276 241 P C -0.686 176.548 177.300 -0.110 0.000 1.244 241 P CA -0.627 62.339 63.100 -0.224 0.000 0.801 241 P CB 0.743 32.140 31.700 -0.505 0.000 1.006 242 D N 1.496 121.812 120.400 -0.140 0.000 2.419 242 D HA 0.086 4.895 4.640 0.282 0.000 0.236 242 D C -1.976 174.334 176.300 0.016 0.000 1.165 242 D CA -0.520 53.451 54.000 -0.049 0.000 0.882 242 D CB -0.895 39.875 40.800 -0.050 0.000 1.201 242 D HN 0.234 nan 8.370 nan 0.000 0.443 243 P HA 0.140 nan 4.420 nan 0.000 0.265 243 P C 0.869 178.207 177.300 0.064 0.000 1.193 243 P CA 0.452 63.579 63.100 0.045 0.000 0.765 243 P CB 0.598 32.316 31.700 0.030 0.000 0.823 244 G N 1.593 110.442 108.800 0.081 0.000 2.175 244 G HA2 -0.378 3.752 3.960 0.282 0.000 0.244 244 G HA3 -0.378 3.752 3.960 0.282 0.000 0.244 244 G C 0.818 175.769 174.900 0.086 0.000 0.982 244 G CA 0.295 45.437 45.100 0.070 0.000 0.641 244 G HN 0.524 nan 8.290 nan 0.000 0.527 245 Y N 1.198 121.484 120.300 -0.022 0.000 2.133 245 Y HA 0.175 4.894 4.550 0.282 0.000 0.287 245 Y C 2.650 178.535 175.900 -0.025 0.000 1.134 245 Y CA 2.211 60.280 58.100 -0.051 0.000 1.133 245 Y CB -0.410 37.992 38.460 -0.097 0.000 0.987 245 Y HN 0.268 nan 8.280 nan 0.000 0.502 246 L N -0.481 120.728 121.223 -0.023 0.000 2.131 246 L HA -0.238 4.271 4.340 0.282 0.000 0.210 246 L C 2.620 179.464 176.870 -0.044 0.000 1.092 246 L CA 1.613 56.423 54.840 -0.049 0.000 0.759 246 L CB -0.485 41.675 42.059 0.168 0.000 0.903 246 L HN 0.355 nan 8.230 nan 0.000 0.435 247 M N -0.351 119.242 119.600 -0.012 0.000 2.200 247 M HA -0.073 4.577 4.480 0.282 0.000 0.265 247 M C 2.123 178.381 176.300 -0.070 0.000 1.066 247 M CA 1.743 57.041 55.300 -0.005 0.000 1.127 247 M CB -0.267 32.344 32.600 0.019 0.000 1.379 247 M HN 0.262 nan 8.290 nan 0.000 0.420 248 G N -0.709 108.022 108.800 -0.115 0.000 2.422 248 G HA2 -0.150 3.980 3.960 0.282 0.000 0.218 248 G HA3 -0.150 3.980 3.960 0.282 0.000 0.218 248 G C 1.318 176.071 174.900 -0.244 0.000 1.146 248 G CA 0.898 45.911 45.100 -0.145 0.000 0.769 248 G HN 0.367 nan 8.290 nan 0.000 0.547 249 V N 0.878 120.545 119.914 -0.411 0.000 2.307 249 V HA -0.144 4.145 4.120 0.282 0.000 0.245 249 V C 2.800 178.627 176.094 -0.446 0.000 1.045 249 V CA 2.139 64.108 62.300 -0.552 0.000 1.024 249 V CB -0.430 30.886 31.823 -0.845 0.000 0.651 249 V HN 0.361 nan 8.190 nan 0.000 0.449 250 R N 0.745 121.072 120.500 -0.287 0.000 2.083 250 R HA -0.215 4.294 4.340 0.282 0.000 0.237 250 R C 2.252 178.530 176.300 -0.038 0.000 1.137 250 R CA 2.348 58.438 56.100 -0.016 0.000 0.951 250 R CB -0.704 29.686 30.300 0.151 0.000 0.851 250 R HN 0.650 nan 8.270 nan 0.000 0.434 251 E N -0.636 119.526 120.200 -0.064 0.000 2.058 251 E HA -0.186 4.333 4.350 0.282 0.000 0.194 251 E C 1.663 178.219 176.600 -0.074 0.000 0.997 251 E CA 1.290 57.655 56.400 -0.058 0.000 0.801 251 E CB -0.084 29.581 29.700 -0.057 0.000 0.746 251 E HN 0.213 nan 8.360 nan 0.000 0.450 252 L N 0.685 121.853 121.223 -0.092 0.000 2.046 252 L HA -0.194 4.315 4.340 0.282 0.000 0.208 252 L C 2.507 179.382 176.870 0.009 0.000 1.077 252 L CA 1.245 56.062 54.840 -0.039 0.000 0.747 252 L CB -1.141 40.866 42.059 -0.086 0.000 0.896 252 L HN 0.415 nan 8.230 nan 0.000 0.432 253 C N -1.114 118.156 119.300 -0.051 0.000 2.436 253 C HA -0.176 4.454 4.460 0.282 0.000 0.277 253 C C 2.767 177.770 174.990 0.022 0.000 1.241 253 C CA 1.402 60.418 59.018 -0.003 0.000 1.721 253 C CB -0.912 26.824 27.740 -0.006 0.000 2.043 253 C HN 0.554 nan 8.230 nan 0.000 0.472 254 T N 0.288 114.843 114.554 0.002 0.000 2.665 254 T HA -0.263 4.256 4.350 0.282 0.000 0.268 254 T C 1.942 176.621 174.700 -0.036 0.000 1.035 254 T CA 1.810 63.909 62.100 -0.001 0.000 1.151 254 T CB -0.397 68.467 68.868 -0.007 0.000 0.862 254 T HN 0.576 nan 8.240 nan 0.000 0.438 255 R N 0.301 120.735 120.500 -0.111 0.000 2.091 255 R HA -0.139 4.370 4.340 0.282 0.000 0.238 255 R C 1.718 177.829 176.300 -0.316 0.000 1.136 255 R CA 1.546 57.491 56.100 -0.259 0.000 0.959 255 R CB -0.182 29.861 30.300 -0.428 0.000 0.856 255 R HN 0.513 nan 8.270 nan 0.000 0.437 256 H N -0.241 118.829 119.070 0.001 0.000 2.517 256 H HA 0.077 4.802 4.556 0.282 0.000 0.282 256 H C -0.006 175.355 175.328 0.054 0.000 1.023 256 H CA 0.116 56.172 56.048 0.013 0.000 1.169 256 H CB 0.390 30.145 29.762 -0.011 0.000 1.454 256 H HN 0.359 nan 8.280 nan 0.000 0.556 257 Q N 0.851 120.735 119.800 0.141 0.000 2.460 257 Q HA -0.155 4.355 4.340 0.282 0.000 0.311 257 Q C -1.339 174.829 176.000 0.280 0.000 1.396 257 Q CA 0.029 55.956 55.803 0.208 0.000 0.838 257 Q CB -1.071 27.791 28.738 0.206 0.000 1.140 257 Q HN 0.143 nan 8.270 nan 0.000 0.415 258 V N 1.667 121.678 119.914 0.163 0.000 2.680 258 V HA 0.479 4.768 4.120 0.282 0.000 0.309 258 V C 0.406 176.485 176.094 -0.026 0.000 1.052 258 V CA -0.772 61.593 62.300 0.108 0.000 0.908 258 V CB 1.966 33.840 31.823 0.085 0.000 1.001 258 V HN 0.306 nan 8.190 nan 0.000 0.431 259 L N 4.513 125.645 121.223 -0.151 0.000 2.319 259 L HA 0.350 4.860 4.340 0.282 0.000 0.280 259 L C -0.425 176.430 176.870 -0.024 0.000 1.099 259 L CA -0.168 54.528 54.840 -0.241 0.000 0.828 259 L CB 0.438 42.222 42.059 -0.458 0.000 1.150 259 L HN 0.534 nan 8.230 nan 0.000 0.442 260 F N 5.797 125.647 119.950 -0.166 0.000 2.375 260 F HA 0.419 5.116 4.527 0.283 0.000 0.362 260 F C -0.043 175.640 175.800 -0.195 0.000 1.129 260 F CA -1.470 56.459 58.000 -0.120 0.000 1.154 260 F CB 0.160 39.119 39.000 -0.068 0.000 1.205 260 F HN 0.204 nan 8.300 nan 0.000 0.513 261 I N 6.177 126.793 120.570 0.078 0.000 2.315 261 I HA 0.381 4.721 4.170 0.282 0.000 0.291 261 I C 0.049 176.061 176.117 -0.175 0.000 1.006 261 I CA -0.623 60.561 61.300 -0.192 0.000 1.265 261 I CB 1.183 39.011 38.000 -0.287 0.000 1.387 261 I HN 0.677 nan 8.210 nan 0.000 0.475 262 A N 4.986 127.605 122.820 -0.335 0.000 2.258 262 A HA 0.303 4.792 4.320 0.282 0.000 0.316 262 A C -0.460 177.019 177.584 -0.175 0.000 1.279 262 A CA -0.517 51.378 52.037 -0.237 0.000 0.876 262 A CB 0.406 19.180 19.000 -0.377 0.000 1.170 262 A HN 0.660 nan 8.150 nan 0.000 0.520 263 D N 2.652 122.991 120.400 -0.102 0.000 2.422 263 D HA 0.129 4.938 4.640 0.282 0.000 0.227 263 D C 0.139 176.434 176.300 -0.010 0.000 1.190 263 D CA 0.174 54.133 54.000 -0.068 0.000 0.905 263 D CB 0.523 41.298 40.800 -0.040 0.000 1.034 263 D HN 0.520 nan 8.370 nan 0.000 0.507 264 E N 3.604 123.785 120.200 -0.031 0.000 2.496 264 E HA 0.104 4.623 4.350 0.282 0.000 0.202 264 E C 1.536 178.149 176.600 0.022 0.000 1.021 264 E CA -0.216 56.189 56.400 0.008 0.000 1.015 264 E CB 0.534 30.226 29.700 -0.014 0.000 1.102 264 E HN 0.628 nan 8.360 nan 0.000 0.452 265 I N 0.374 120.964 120.570 0.033 0.000 2.315 265 I HA -0.272 4.067 4.170 0.282 0.000 0.248 265 I C 2.565 178.725 176.117 0.071 0.000 1.117 265 I CA 1.368 62.700 61.300 0.053 0.000 1.404 265 I CB 0.122 38.169 38.000 0.079 0.000 1.071 265 I HN 0.147 nan 8.210 nan 0.000 0.419 266 Q N -0.266 119.582 119.800 0.079 0.000 2.387 266 Q HA -0.076 4.434 4.340 0.282 0.000 0.212 266 Q C 2.168 178.211 176.000 0.071 0.000 0.925 266 Q CA 1.474 57.322 55.803 0.074 0.000 0.901 266 Q CB 0.371 29.155 28.738 0.077 0.000 1.020 266 Q HN 0.529 nan 8.270 nan 0.000 0.545 267 T N -2.297 112.306 114.554 0.082 0.000 3.088 267 T HA 0.155 4.674 4.350 0.282 0.000 0.259 267 T C 0.935 175.701 174.700 0.111 0.000 1.122 267 T CA 0.317 62.474 62.100 0.096 0.000 1.095 267 T CB 0.081 69.016 68.868 0.112 0.000 0.930 267 T HN 0.187 nan 8.240 nan 0.000 0.508 268 G N 1.097 109.961 108.800 0.106 0.000 2.621 268 G HA2 0.497 4.626 3.960 0.282 0.000 0.271 268 G HA3 0.497 4.626 3.960 0.282 0.000 0.271 268 G C -0.217 174.783 174.900 0.166 0.000 1.236 268 G CA -1.049 44.139 45.100 0.145 0.000 0.958 268 G HN 0.689 nan 8.290 nan 0.000 0.512 269 L N -1.446 119.943 121.223 0.277 0.000 3.664 269 L HA -0.254 4.255 4.340 0.282 0.000 0.560 269 L C 1.541 178.437 176.870 0.043 0.000 1.285 269 L CA 0.291 55.292 54.840 0.268 0.000 0.864 269 L CB -2.041 40.172 42.059 0.257 0.000 1.512 269 L HN 1.923 nan 8.230 nan 0.000 0.853 270 A N -0.927 121.859 122.820 -0.057 0.000 3.661 270 A HA -0.371 4.119 4.320 0.282 0.000 0.269 270 A C 1.694 179.245 177.584 -0.056 0.000 1.056 270 A CA 2.052 53.990 52.037 -0.164 0.000 1.159 270 A CB -0.948 17.880 19.000 -0.286 0.000 1.105 270 A HN 0.787 nan 8.150 nan 0.000 0.907 271 R N 1.041 121.543 120.500 0.004 0.000 2.091 271 R HA -0.113 4.396 4.340 0.282 0.000 0.238 271 R C 2.097 178.422 176.300 0.042 0.000 1.136 271 R CA 3.202 59.312 56.100 0.016 0.000 0.959 271 R CB -1.205 29.117 30.300 0.035 0.000 0.856 271 R HN 1.099 nan 8.270 nan 0.000 0.437 272 T N -4.138 110.472 114.554 0.093 0.000 3.107 272 T HA 0.323 4.842 4.350 0.282 0.000 0.249 272 T C 1.210 176.055 174.700 0.241 0.000 1.096 272 T CA 0.359 62.552 62.100 0.155 0.000 1.012 272 T CB 0.464 69.460 68.868 0.213 0.000 0.977 272 T HN 0.439 nan 8.240 nan 0.000 0.527 273 G N 0.986 109.865 108.800 0.132 0.000 2.211 273 G HA2 -0.117 4.012 3.960 0.282 0.000 0.201 273 G HA3 -0.117 4.012 3.960 0.282 0.000 0.201 273 G C 0.058 174.914 174.900 -0.073 0.000 0.997 273 G CA -0.513 44.638 45.100 0.085 0.000 0.652 273 G HN 0.591 nan 8.290 nan 0.000 0.500 274 R N -1.760 118.689 120.500 -0.086 0.000 2.855 274 R HA 0.523 5.032 4.340 0.282 0.000 0.266 274 R C 0.658 176.919 176.300 -0.065 0.000 1.034 274 R CA -0.738 55.258 56.100 -0.174 0.000 0.944 274 R CB 0.015 30.146 30.300 -0.281 0.000 1.219 274 R HN 0.110 nan 8.270 nan 0.000 0.474 275 W N 0.517 121.804 121.300 -0.022 0.000 2.318 275 W HA -0.057 4.770 4.660 0.277 0.000 0.313 275 W C 0.521 177.137 176.519 0.162 0.000 1.221 275 W CA 0.956 58.333 57.345 0.053 0.000 1.266 275 W CB 0.137 29.581 29.460 -0.026 0.000 1.150 275 W HN 0.134 nan 8.180 nan 0.000 0.496 276 L N -1.323 120.123 121.223 0.372 0.000 2.381 276 L HA 0.414 4.924 4.340 0.282 0.000 0.268 276 L C 1.058 178.047 176.870 0.198 0.000 0.997 276 L CA -0.646 54.352 54.840 0.263 0.000 0.818 276 L CB 1.581 43.782 42.059 0.237 0.000 1.310 276 L HN -0.202 nan 8.230 nan 0.000 0.416 277 A N 1.790 124.737 122.820 0.211 0.000 2.024 277 A HA -0.129 4.360 4.320 0.282 0.000 0.220 277 A C 1.860 179.628 177.584 0.305 0.000 1.164 277 A CA 1.938 54.151 52.037 0.293 0.000 0.643 277 A CB -0.561 18.580 19.000 0.235 0.000 0.806 277 A HN 0.706 nan 8.150 nan 0.000 0.451 278 V N -2.510 117.526 119.914 0.204 0.000 2.970 278 V HA -0.111 4.178 4.120 0.282 0.000 0.260 278 V C 1.407 177.593 176.094 0.154 0.000 1.100 278 V CA 1.963 64.371 62.300 0.181 0.000 1.122 278 V CB -0.743 31.144 31.823 0.106 0.000 0.721 278 V HN 0.341 nan 8.190 nan 0.000 0.483 279 D N 0.239 120.710 120.400 0.117 0.000 2.182 279 D HA -0.156 4.654 4.640 0.282 0.000 0.201 279 D C 1.850 178.159 176.300 0.014 0.000 0.986 279 D CA 1.603 55.625 54.000 0.038 0.000 0.847 279 D CB -0.444 40.348 40.800 -0.012 0.000 0.942 279 D HN 0.610 nan 8.370 nan 0.000 0.467 280 Y N 1.052 121.397 120.300 0.075 0.000 2.298 280 Y HA -0.133 4.586 4.550 0.282 0.000 0.287 280 Y C 1.585 177.521 175.900 0.060 0.000 1.164 280 Y CA 1.110 59.248 58.100 0.064 0.000 1.229 280 Y CB 0.032 38.533 38.460 0.069 0.000 0.977 280 Y HN 0.086 nan 8.280 nan 0.000 0.538 281 E N -0.944 119.379 120.200 0.205 0.000 2.651 281 E HA 0.061 4.580 4.350 0.282 0.000 0.208 281 E C -0.200 176.456 176.600 0.094 0.000 0.997 281 E CA -0.149 56.334 56.400 0.138 0.000 1.020 281 E CB 0.123 29.906 29.700 0.138 0.000 1.052 281 E HN 0.229 nan 8.360 nan 0.000 0.465 282 N N 1.092 119.837 118.700 0.074 0.000 2.727 282 N HA -0.154 4.755 4.740 0.282 0.000 0.249 282 N C -0.904 174.631 175.510 0.042 0.000 1.048 282 N CA 0.467 53.541 53.050 0.041 0.000 0.714 282 N CB -0.775 37.727 38.487 0.025 0.000 0.959 282 N HN 0.023 nan 8.380 nan 0.000 0.544 283 V N 0.733 120.687 119.914 0.066 0.000 2.532 283 V HA 0.333 4.623 4.120 0.282 0.000 0.295 283 V C 0.873 176.984 176.094 0.027 0.000 1.041 283 V CA -0.532 61.815 62.300 0.079 0.000 0.926 283 V CB 1.985 33.904 31.823 0.159 0.000 0.992 283 V HN 0.159 nan 8.190 nan 0.000 0.457 284 R N 5.630 126.133 120.500 0.005 0.000 2.310 284 R HA 0.435 4.944 4.340 0.282 0.000 0.316 284 R C -2.655 173.591 176.300 -0.090 0.000 1.004 284 R CA -1.598 54.474 56.100 -0.046 0.000 0.900 284 R CB 1.447 31.699 30.300 -0.079 0.000 1.152 284 R HN 0.480 nan 8.270 nan 0.000 0.513 285 P HA 0.066 nan 4.420 nan 0.000 0.272 285 P C -0.261 176.916 177.300 -0.205 0.000 1.240 285 P CA -0.311 62.445 63.100 -0.573 0.000 0.791 285 P CB 0.886 32.013 31.700 -0.956 0.000 0.978 286 D N -0.005 120.261 120.400 -0.222 0.000 2.137 286 D HA 0.027 4.836 4.640 0.282 0.000 0.202 286 D C 0.681 176.810 176.300 -0.285 0.000 0.970 286 D CA 1.438 55.334 54.000 -0.173 0.000 0.837 286 D CB 0.246 40.914 40.800 -0.220 0.000 0.981 286 D HN 0.307 nan 8.370 nan 0.000 0.475 287 I N 1.044 121.392 120.570 -0.370 0.000 2.498 287 I HA 0.227 4.566 4.170 0.282 0.000 0.290 287 I C -0.736 175.095 176.117 -0.475 0.000 1.032 287 I CA -0.784 60.252 61.300 -0.441 0.000 1.073 287 I CB 2.977 40.770 38.000 -0.345 0.000 1.251 287 I HN -0.378 nan 8.210 nan 0.000 0.426 288 V N 6.663 126.245 119.914 -0.553 0.000 2.495 288 V HA 0.471 4.761 4.120 0.282 0.000 0.298 288 V C -0.198 175.673 176.094 -0.371 0.000 1.031 288 V CA -0.586 61.443 62.300 -0.451 0.000 0.871 288 V CB 2.069 33.602 31.823 -0.483 0.000 0.988 288 V HN 0.453 nan 8.190 nan 0.000 0.432 289 L N 6.066 127.128 121.223 -0.269 0.000 2.296 289 L HA 0.648 5.158 4.340 0.282 0.000 0.286 289 L C -0.675 176.103 176.870 -0.154 0.000 1.023 289 L CA -0.334 54.390 54.840 -0.194 0.000 0.812 289 L CB 1.371 43.346 42.059 -0.140 0.000 1.223 289 L HN 0.399 nan 8.230 nan 0.000 0.421 290 L N 2.164 123.303 121.223 -0.141 0.000 2.323 290 L HA 0.965 5.475 4.340 0.282 0.000 0.265 290 L C 0.389 177.255 176.870 -0.007 0.000 1.012 290 L CA -0.458 54.329 54.840 -0.088 0.000 0.820 290 L CB 2.159 44.123 42.059 -0.157 0.000 1.334 290 L HN 0.765 nan 8.230 nan 0.000 0.427 291 G N -0.624 108.197 108.800 0.035 0.000 2.500 291 G HA2 0.319 4.449 3.960 0.282 0.000 0.299 291 G HA3 0.319 4.449 3.960 0.282 0.000 0.299 291 G C -0.607 174.339 174.900 0.076 0.000 1.242 291 G CA -0.143 44.996 45.100 0.064 0.000 0.859 291 G HN 0.528 nan 8.290 nan 0.000 0.481 292 K N -1.355 119.090 120.400 0.075 0.000 9.541 292 K HA -0.396 4.093 4.320 0.282 0.000 0.451 292 K C 2.238 178.879 176.600 0.067 0.000 0.496 292 K CA 2.555 58.883 56.287 0.067 0.000 1.598 292 K CB -1.517 31.020 32.500 0.062 0.000 0.800 292 K HN 1.136 nan 8.250 nan 0.000 1.128 293 A N 0.798 123.659 122.820 0.069 0.000 2.168 293 A HA -0.025 4.464 4.320 0.282 0.000 0.215 293 A C 1.860 179.506 177.584 0.104 0.000 1.152 293 A CA 1.387 53.466 52.037 0.070 0.000 0.716 293 A CB -0.243 18.796 19.000 0.065 0.000 0.794 293 A HN 0.382 nan 8.150 nan 0.000 0.465 294 L N 0.656 121.953 121.223 0.124 0.000 2.351 294 L HA -0.141 4.368 4.340 0.282 0.000 0.220 294 L C 2.198 179.152 176.870 0.140 0.000 1.127 294 L CA 2.400 57.337 54.840 0.160 0.000 0.786 294 L CB -0.317 41.834 42.059 0.154 0.000 0.914 294 L HN 0.491 nan 8.230 nan 0.000 0.443 295 S N -2.832 112.934 115.700 0.109 0.000 2.578 295 S HA 0.369 5.008 4.470 0.282 0.000 0.228 295 S C 1.403 176.053 174.600 0.084 0.000 1.022 295 S CA 0.190 58.450 58.200 0.099 0.000 0.967 295 S CB 0.241 63.519 63.200 0.129 0.000 0.914 295 S HN 0.656 nan 8.310 nan 0.000 0.515 296 G N 1.155 109.995 108.800 0.067 0.000 2.160 296 G HA2 0.093 4.223 3.960 0.282 0.000 0.251 296 G HA3 0.093 4.223 3.960 0.282 0.000 0.251 296 G C 1.165 176.090 174.900 0.042 0.000 1.008 296 G CA 0.377 45.502 45.100 0.042 0.000 0.724 296 G HN 1.894 nan 8.290 nan 0.000 0.514 297 G N -2.160 106.671 108.800 0.051 0.000 2.148 297 G HA2 -0.160 3.969 3.960 0.282 0.000 0.254 297 G HA3 -0.160 3.969 3.960 0.282 0.000 0.254 297 G C 0.886 175.833 174.900 0.077 0.000 0.981 297 G CA 0.920 46.050 45.100 0.050 0.000 0.670 297 G HN 1.269 nan 8.290 nan 0.000 0.528 298 L N -1.686 119.600 121.223 0.104 0.000 2.513 298 L HA 0.558 5.067 4.340 0.282 0.000 0.222 298 L C 0.414 177.397 176.870 0.188 0.000 1.096 298 L CA 0.574 55.492 54.840 0.130 0.000 0.857 298 L CB 0.222 42.361 42.059 0.135 0.000 1.026 298 L HN 0.387 nan 8.230 nan 0.000 0.469 299 Y N -0.937 119.374 120.300 0.019 0.000 2.521 299 Y HA 0.365 4.932 4.550 0.029 0.000 0.328 299 Y C -2.629 173.273 175.900 0.003 0.000 1.151 299 Y CA -2.375 55.729 58.100 0.006 0.000 1.054 299 Y CB 1.664 40.127 38.460 0.005 0.000 1.338 299 Y HN -0.214 nan 8.280 nan 0.000 0.453 300 P HA 0.258 nan 4.420 nan 0.000 0.273 300 P C -1.351 176.072 177.300 0.205 0.000 1.319 300 P CA 0.248 63.370 63.100 0.037 0.000 0.885 300 P CB 0.368 32.007 31.700 -0.101 0.000 1.015 301 V N 3.258 123.280 119.914 0.179 0.000 2.577 301 V HA 0.561 4.851 4.120 0.282 0.000 0.303 301 V C 0.146 176.303 176.094 0.105 0.000 1.042 301 V CA -0.468 61.917 62.300 0.141 0.000 0.872 301 V CB 1.970 33.843 31.823 0.083 0.000 0.998 301 V HN 0.555 nan 8.190 nan 0.000 0.423 302 S N 3.182 118.939 115.700 0.095 0.000 2.671 302 S HA 1.013 5.652 4.470 0.282 0.000 0.299 302 S C -0.572 174.074 174.600 0.077 0.000 1.116 302 S CA -0.344 57.902 58.200 0.078 0.000 0.912 302 S CB 2.528 65.769 63.200 0.069 0.000 1.130 302 S HN 1.651 nan 8.310 nan 0.000 0.501 303 A N 0.426 123.264 122.820 0.031 0.000 2.549 303 A HA 0.738 5.227 4.320 0.282 0.000 0.297 303 A C -1.487 176.042 177.584 -0.092 0.000 1.061 303 A CA -0.749 51.289 52.037 0.002 0.000 0.690 303 A CB 1.674 20.684 19.000 0.017 0.000 1.287 303 A HN 1.166 nan 8.150 nan 0.000 0.402 304 V N 2.721 122.565 119.914 -0.117 0.000 2.349 304 V HA 0.386 4.675 4.120 0.282 0.000 0.284 304 V C -0.595 175.353 176.094 -0.244 0.000 1.014 304 V CA -0.118 62.068 62.300 -0.189 0.000 0.826 304 V CB 0.913 32.638 31.823 -0.163 0.000 1.009 304 V HN 0.713 nan 8.190 nan 0.000 0.431 305 L N 5.802 126.798 121.223 -0.379 0.000 2.282 305 L HA 0.838 5.348 4.340 0.282 0.000 0.288 305 L C -0.021 176.435 176.870 -0.690 0.000 1.033 305 L CA -0.185 54.357 54.840 -0.496 0.000 0.807 305 L CB 1.362 43.038 42.059 -0.640 0.000 1.209 305 L HN 0.927 nan 8.230 nan 0.000 0.423 306 C N -0.593 118.442 119.300 -0.442 0.000 3.295 306 C HA 0.539 5.168 4.460 0.282 0.000 0.341 306 C C -0.806 174.161 174.990 -0.038 0.000 1.418 306 C CA -1.122 57.703 59.018 -0.321 0.000 1.240 306 C CB 1.454 29.033 27.740 -0.270 0.000 1.562 306 C HN 0.641 nan 8.230 nan 0.000 0.457 307 D N 0.754 121.162 120.400 0.012 0.000 2.411 307 D HA 0.274 5.083 4.640 0.282 0.000 0.251 307 D C 0.800 177.209 176.300 0.181 0.000 1.201 307 D CA -0.224 53.801 54.000 0.041 0.000 0.996 307 D CB 0.675 41.395 40.800 -0.132 0.000 1.101 307 D HN 0.636 nan 8.370 nan 0.000 0.504 308 D N -0.106 120.538 120.400 0.408 0.000 2.104 308 D HA -0.157 4.652 4.640 0.282 0.000 0.194 308 D C 1.378 177.770 176.300 0.153 0.000 0.994 308 D CA 1.047 55.175 54.000 0.212 0.000 0.830 308 D CB -0.127 40.746 40.800 0.122 0.000 0.959 308 D HN 0.511 nan 8.370 nan 0.000 0.452 309 D N 0.094 120.596 120.400 0.171 0.000 2.263 309 D HA -0.133 4.676 4.640 0.282 0.000 0.208 309 D C 2.152 178.594 176.300 0.236 0.000 0.971 309 D CA 0.520 54.632 54.000 0.185 0.000 0.867 309 D CB -0.183 40.738 40.800 0.201 0.000 0.929 309 D HN 0.322 nan 8.370 nan 0.000 0.492 310 I N -0.387 120.259 120.570 0.126 0.000 2.512 310 I HA -0.108 4.231 4.170 0.282 0.000 0.247 310 I C 2.519 178.681 176.117 0.076 0.000 1.094 310 I CA 0.231 61.568 61.300 0.062 0.000 1.427 310 I CB -0.143 37.759 38.000 -0.162 0.000 1.149 310 I HN -0.133 nan 8.210 nan 0.000 0.438 311 M N 1.088 120.712 119.600 0.041 0.000 2.080 311 M HA -0.147 4.502 4.480 0.282 0.000 0.260 311 M C 1.815 178.148 176.300 0.054 0.000 1.068 311 M CA 1.959 57.274 55.300 0.025 0.000 1.109 311 M CB -0.373 32.240 32.600 0.022 0.000 1.342 311 M HN 0.092 nan 8.290 nan 0.000 0.405 312 L N -0.198 121.072 121.223 0.077 0.000 2.650 312 L HA -0.004 4.505 4.340 0.282 0.000 0.235 312 L C 1.836 178.760 176.870 0.089 0.000 1.149 312 L CA 0.777 55.661 54.840 0.075 0.000 0.887 312 L CB -1.438 40.662 42.059 0.069 0.000 1.021 312 L HN 0.507 nan 8.230 nan 0.000 0.441 313 T N -2.567 112.055 114.554 0.115 0.000 2.904 313 T HA -0.021 4.498 4.350 0.282 0.000 0.267 313 T C 0.959 175.726 174.700 0.111 0.000 1.059 313 T CA 0.410 62.586 62.100 0.127 0.000 1.137 313 T CB -0.204 68.773 68.868 0.182 0.000 0.879 313 T HN 0.147 nan 8.240 nan 0.000 0.467 314 I N 2.653 123.282 120.570 0.098 0.000 2.379 314 I HA 0.252 4.591 4.170 0.282 0.000 0.290 314 I C 0.232 176.396 176.117 0.078 0.000 1.063 314 I CA -0.749 60.609 61.300 0.096 0.000 1.351 314 I CB 0.681 38.733 38.000 0.086 0.000 1.410 314 I HN 0.050 nan 8.210 nan 0.000 0.505 315 K N 7.199 127.646 120.400 0.078 0.000 2.090 315 K HA 0.478 4.968 4.320 0.282 0.000 0.249 315 K C -2.352 174.283 176.600 0.058 0.000 0.995 315 K CA -2.130 54.194 56.287 0.062 0.000 0.914 315 K CB 0.136 32.669 32.500 0.056 0.000 1.057 315 K HN 0.162 nan 8.250 nan 0.000 0.462 316 P HA -0.019 nan 4.420 nan 0.000 0.264 316 P C 0.622 177.942 177.300 0.033 0.000 1.183 316 P CA 1.016 64.137 63.100 0.035 0.000 0.763 316 P CB 0.214 31.930 31.700 0.027 0.000 0.807 317 G N 2.558 111.375 108.800 0.029 0.000 2.179 317 G HA2 -0.299 3.830 3.960 0.282 0.000 0.260 317 G HA3 -0.299 3.830 3.960 0.282 0.000 0.260 317 G C 0.718 175.639 174.900 0.035 0.000 0.977 317 G CA 0.074 45.187 45.100 0.021 0.000 0.641 317 G HN 0.593 nan 8.290 nan 0.000 0.533 318 E N -0.435 119.804 120.200 0.065 0.000 2.474 318 E HA 0.172 4.691 4.350 0.282 0.000 0.195 318 E C 0.515 177.190 176.600 0.126 0.000 1.039 318 E CA -0.020 56.429 56.400 0.081 0.000 0.881 318 E CB 0.405 30.163 29.700 0.098 0.000 0.970 318 E HN 0.591 nan 8.360 nan 0.000 0.486 319 H N -1.170 117.916 119.070 0.026 0.000 3.060 319 H HA 0.487 5.212 4.556 0.281 0.000 0.330 319 H C -0.546 174.792 175.328 0.017 0.000 1.305 319 H CA 0.256 56.322 56.048 0.029 0.000 1.209 319 H CB 1.791 31.576 29.762 0.038 0.000 1.913 319 H HN 0.163 nan 8.280 nan 0.000 0.534 320 G N 0.407 109.362 108.800 0.258 0.000 2.335 320 G HA2 0.419 4.549 3.960 0.282 0.000 0.291 320 G HA3 0.419 4.549 3.960 0.282 0.000 0.291 320 G C -1.621 173.366 174.900 0.145 0.000 1.261 320 G CA 0.216 45.451 45.100 0.225 0.000 0.871 320 G HN 0.678 nan 8.290 nan 0.000 0.491 321 S N -2.288 113.470 115.700 0.097 0.000 2.578 321 S HA 0.539 5.178 4.470 0.282 0.000 0.285 321 S C 0.994 175.637 174.600 0.071 0.000 1.126 321 S CA 0.664 58.920 58.200 0.093 0.000 0.878 321 S CB 1.158 64.438 63.200 0.134 0.000 1.091 321 S HN 0.967 nan 8.310 nan 0.000 0.450 322 T N 2.936 117.535 114.554 0.076 0.000 2.652 322 T HA -0.091 4.428 4.350 0.282 0.000 0.267 322 T C 1.045 175.722 174.700 -0.037 0.000 1.039 322 T CA 1.914 64.018 62.100 0.006 0.000 1.153 322 T CB -0.481 68.407 68.868 0.034 0.000 0.863 322 T HN 0.685 nan 8.240 nan 0.000 0.428 323 Y N 1.158 121.487 120.300 0.047 0.000 2.523 323 Y HA 0.339 5.053 4.550 0.273 0.000 0.279 323 Y C 1.847 177.796 175.900 0.082 0.000 1.139 323 Y CA -0.710 57.437 58.100 0.079 0.000 1.296 323 Y CB -0.339 38.184 38.460 0.105 0.000 1.045 323 Y HN 0.183 nan 8.280 nan 0.000 0.538 324 G N 0.146 109.060 108.800 0.191 0.000 2.248 324 G HA2 0.311 4.441 3.960 0.282 0.000 0.260 324 G HA3 0.311 4.441 3.960 0.282 0.000 0.260 324 G C 1.078 176.028 174.900 0.084 0.000 1.214 324 G CA 0.473 45.654 45.100 0.135 0.000 0.979 324 G HN 0.636 nan 8.290 nan 0.000 0.454 325 G N 1.870 110.709 108.800 0.066 0.000 2.143 325 G HA2 -0.288 3.842 3.960 0.282 0.000 0.249 325 G HA3 -0.288 3.842 3.960 0.282 0.000 0.249 325 G C 0.423 175.322 174.900 -0.002 0.000 0.981 325 G CA 0.276 45.393 45.100 0.030 0.000 0.665 325 G HN 1.449 nan 8.290 nan 0.000 0.528 326 N N 0.332 119.035 118.700 0.004 0.000 2.453 326 N HA 0.463 5.372 4.740 0.282 0.000 0.253 326 N C -0.555 174.905 175.510 -0.083 0.000 1.252 326 N CA -0.855 52.187 53.050 -0.013 0.000 0.917 326 N CB 1.044 39.564 38.487 0.055 0.000 1.117 326 N HN 0.104 nan 8.380 nan 0.000 0.442 327 P HA -0.168 nan 4.420 nan 0.000 0.218 327 P C 1.313 178.531 177.300 -0.136 0.000 1.149 327 P CA 0.622 63.681 63.100 -0.068 0.000 0.817 327 P CB 0.142 31.831 31.700 -0.018 0.000 0.785 328 L N 0.662 121.782 121.223 -0.171 0.000 2.005 328 L HA 0.058 4.567 4.340 0.282 0.000 0.207 328 L C 2.615 179.189 176.870 -0.494 0.000 1.072 328 L CA 2.410 57.102 54.840 -0.246 0.000 0.744 328 L CB -1.791 40.171 42.059 -0.162 0.000 0.895 328 L HN -0.032 nan 8.230 nan 0.000 0.433 329 G N -1.391 106.892 108.800 -0.863 0.000 2.450 329 G HA2 -0.282 3.847 3.960 0.282 0.000 0.220 329 G HA3 -0.282 3.847 3.960 0.282 0.000 0.220 329 G C 1.601 176.202 174.900 -0.499 0.000 1.130 329 G CA 1.100 45.630 45.100 -0.950 0.000 0.760 329 G HN 0.544 nan 8.290 nan 0.000 0.557 330 C N -0.066 118.975 119.300 -0.430 0.000 2.446 330 C HA 0.092 4.721 4.460 0.282 0.000 0.277 330 C C 2.949 177.793 174.990 -0.243 0.000 1.275 330 C CA 0.404 59.146 59.018 -0.460 0.000 1.727 330 C CB -0.594 26.977 27.740 -0.283 0.000 2.010 330 C HN 0.346 nan 8.230 nan 0.000 0.486 331 R N 1.042 121.441 120.500 -0.168 0.000 2.081 331 R HA -0.104 4.406 4.340 0.282 0.000 0.235 331 R C 2.299 178.554 176.300 -0.075 0.000 1.131 331 R CA 1.748 57.793 56.100 -0.092 0.000 0.960 331 R CB -1.383 28.873 30.300 -0.073 0.000 0.856 331 R HN 0.616 nan 8.270 nan 0.000 0.436 332 V N -1.105 118.747 119.914 -0.103 0.000 2.548 332 V HA 0.031 4.321 4.120 0.282 0.000 0.249 332 V C 2.179 178.267 176.094 -0.010 0.000 1.055 332 V CA 1.659 63.935 62.300 -0.041 0.000 1.065 332 V CB -0.620 31.192 31.823 -0.020 0.000 0.681 332 V HN 0.169 nan 8.190 nan 0.000 0.462 333 A N 0.842 123.630 122.820 -0.052 0.000 1.873 333 A HA -0.020 4.470 4.320 0.282 0.000 0.215 333 A C 2.178 179.871 177.584 0.181 0.000 1.186 333 A CA 2.032 54.097 52.037 0.046 0.000 0.616 333 A CB -0.677 18.259 19.000 -0.107 0.000 0.823 333 A HN 0.580 nan 8.150 nan 0.000 0.442 334 I N -0.101 120.553 120.570 0.139 0.000 2.163 334 I HA -0.319 4.021 4.170 0.282 0.000 0.243 334 I C 2.973 179.088 176.117 -0.004 0.000 1.085 334 I CA 1.228 62.560 61.300 0.053 0.000 1.347 334 I CB -0.324 37.619 38.000 -0.095 0.000 1.044 334 I HN 0.361 nan 8.210 nan 0.000 0.408 335 A N 0.552 123.373 122.820 0.001 0.000 1.933 335 A HA -0.135 4.355 4.320 0.282 0.000 0.218 335 A C 2.518 180.121 177.584 0.032 0.000 1.175 335 A CA 1.774 53.815 52.037 0.008 0.000 0.628 335 A CB -0.808 18.200 19.000 0.014 0.000 0.814 335 A HN 0.442 nan 8.150 nan 0.000 0.444 336 A N -0.411 122.447 122.820 0.062 0.000 1.930 336 A HA 0.021 4.510 4.320 0.282 0.000 0.217 336 A C 2.134 179.801 177.584 0.138 0.000 1.175 336 A CA 1.413 53.490 52.037 0.067 0.000 0.627 336 A CB -0.493 18.562 19.000 0.092 0.000 0.815 336 A HN 0.470 nan 8.150 nan 0.000 0.443 337 L N -1.010 120.360 121.223 0.245 0.000 2.109 337 L HA -0.118 4.391 4.340 0.282 0.000 0.207 337 L C 2.485 179.577 176.870 0.370 0.000 1.086 337 L CA 1.207 56.281 54.840 0.389 0.000 0.760 337 L CB -0.488 41.888 42.059 0.528 0.000 0.910 337 L HN 0.427 nan 8.230 nan 0.000 0.437 338 E N -0.321 120.028 120.200 0.249 0.000 2.153 338 E HA -0.174 4.345 4.350 0.282 0.000 0.194 338 E C 2.272 178.938 176.600 0.111 0.000 0.988 338 E CA 1.004 57.513 56.400 0.182 0.000 0.811 338 E CB 0.040 29.778 29.700 0.062 0.000 0.746 338 E HN 0.259 nan 8.360 nan 0.000 0.466 339 V N 1.295 121.228 119.914 0.031 0.000 2.307 339 V HA -0.248 4.042 4.120 0.282 0.000 0.245 339 V C 2.262 178.333 176.094 -0.037 0.000 1.045 339 V CA 1.393 63.646 62.300 -0.079 0.000 1.024 339 V CB -0.363 31.252 31.823 -0.346 0.000 0.651 339 V HN 0.264 nan 8.190 nan 0.000 0.449 340 L N -0.176 121.048 121.223 0.002 0.000 2.042 340 L HA -0.244 4.265 4.340 0.282 0.000 0.210 340 L C 2.538 179.342 176.870 -0.110 0.000 1.076 340 L CA 2.169 56.960 54.840 -0.081 0.000 0.749 340 L CB -0.484 41.522 42.059 -0.088 0.000 0.893 340 L HN 0.423 nan 8.230 nan 0.000 0.432 341 E N 0.254 120.514 120.200 0.101 0.000 2.033 341 E HA -0.202 4.317 4.350 0.282 0.000 0.189 341 E C 2.066 178.709 176.600 0.071 0.000 0.979 341 E CA 1.003 57.497 56.400 0.157 0.000 0.802 341 E CB 0.080 29.987 29.700 0.345 0.000 0.763 341 E HN 0.384 nan 8.360 nan 0.000 0.449 342 E N 0.320 120.566 120.200 0.077 0.000 2.058 342 E HA -0.203 4.316 4.350 0.282 0.000 0.194 342 E C 1.568 178.187 176.600 0.031 0.000 0.997 342 E CA 1.473 57.906 56.400 0.056 0.000 0.801 342 E CB 0.012 29.749 29.700 0.062 0.000 0.746 342 E HN 0.351 nan 8.360 nan 0.000 0.450 343 E N 0.360 120.570 120.200 0.016 0.000 2.465 343 E HA 0.034 4.553 4.350 0.282 0.000 0.191 343 E C -0.335 176.249 176.600 -0.026 0.000 1.053 343 E CA -0.191 56.214 56.400 0.009 0.000 0.869 343 E CB 0.136 29.854 29.700 0.029 0.000 0.977 343 E HN 0.178 nan 8.360 nan 0.000 0.483 344 N N 1.024 119.693 118.700 -0.053 0.000 2.714 344 N HA -0.212 4.697 4.740 0.282 0.000 0.252 344 N C 0.547 175.987 175.510 -0.117 0.000 1.014 344 N CA 0.492 53.488 53.050 -0.090 0.000 0.735 344 N CB -1.271 37.184 38.487 -0.053 0.000 0.924 344 N HN 0.342 nan 8.380 nan 0.000 0.540 345 L N -0.875 120.259 121.223 -0.149 0.000 2.291 345 L HA -0.059 4.451 4.340 0.282 0.000 0.214 345 L C 2.436 179.207 176.870 -0.165 0.000 1.120 345 L CA 1.246 56.005 54.840 -0.135 0.000 0.799 345 L CB -0.238 41.744 42.059 -0.128 0.000 0.925 345 L HN 0.375 nan 8.230 nan 0.000 0.446 346 A N 0.181 122.848 122.820 -0.255 0.000 1.898 346 A HA -0.204 4.285 4.320 0.282 0.000 0.216 346 A C 2.221 179.717 177.584 -0.146 0.000 1.181 346 A CA 1.453 53.342 52.037 -0.246 0.000 0.620 346 A CB -0.339 18.417 19.000 -0.406 0.000 0.819 346 A HN 0.390 nan 8.150 nan 0.000 0.442 347 E N -0.639 119.481 120.200 -0.133 0.000 2.077 347 E HA -0.226 4.294 4.350 0.282 0.000 0.193 347 E C 2.002 178.572 176.600 -0.050 0.000 0.989 347 E CA 1.274 57.628 56.400 -0.077 0.000 0.800 347 E CB -0.185 29.475 29.700 -0.066 0.000 0.746 347 E HN 0.645 nan 8.360 nan 0.000 0.452 348 N N 0.496 119.162 118.700 -0.056 0.000 2.120 348 N HA -0.135 4.774 4.740 0.282 0.000 0.188 348 N C 1.602 177.092 175.510 -0.034 0.000 1.024 348 N CA 1.481 54.507 53.050 -0.039 0.000 0.852 348 N CB -0.126 38.337 38.487 -0.041 0.000 1.003 348 N HN 0.129 nan 8.380 nan 0.000 0.424 349 A N -0.097 122.696 122.820 -0.044 0.000 1.933 349 A HA -0.165 4.325 4.320 0.282 0.000 0.218 349 A C 2.013 179.599 177.584 0.003 0.000 1.175 349 A CA 1.923 53.943 52.037 -0.029 0.000 0.628 349 A CB -0.796 18.183 19.000 -0.035 0.000 0.814 349 A HN 0.443 nan 8.150 nan 0.000 0.444 350 D N -0.513 119.895 120.400 0.014 0.000 2.103 350 D HA -0.095 4.715 4.640 0.282 0.000 0.199 350 D C 1.982 178.303 176.300 0.035 0.000 0.978 350 D CA 1.432 55.463 54.000 0.052 0.000 0.829 350 D CB -0.136 40.701 40.800 0.062 0.000 0.981 350 D HN 0.442 nan 8.370 nan 0.000 0.464 351 K N -0.199 120.210 120.400 0.015 0.000 2.026 351 K HA -0.044 4.445 4.320 0.282 0.000 0.208 351 K C 2.345 178.949 176.600 0.008 0.000 1.048 351 K CA 0.799 57.093 56.287 0.011 0.000 0.929 351 K CB -0.148 32.353 32.500 0.003 0.000 0.713 351 K HN 0.208 nan 8.250 nan 0.000 0.439 352 L N 0.135 121.358 121.223 -0.000 0.000 2.141 352 L HA -0.076 4.434 4.340 0.282 0.000 0.209 352 L C 2.537 179.408 176.870 0.001 0.000 1.094 352 L CA 1.066 55.904 54.840 -0.005 0.000 0.763 352 L CB -0.825 41.223 42.059 -0.018 0.000 0.908 352 L HN 0.368 nan 8.230 nan 0.000 0.437 353 G N 0.576 109.380 108.800 0.008 0.000 2.440 353 G HA2 -0.243 3.887 3.960 0.282 0.000 0.218 353 G HA3 -0.243 3.887 3.960 0.282 0.000 0.218 353 G C 1.548 176.462 174.900 0.023 0.000 1.154 353 G CA 0.388 45.499 45.100 0.019 0.000 0.767 353 G HN 0.127 nan 8.290 nan 0.000 0.552 354 I N 1.035 121.618 120.570 0.021 0.000 2.151 354 I HA -0.151 4.188 4.170 0.282 0.000 0.243 354 I C 2.831 178.958 176.117 0.015 0.000 1.080 354 I CA 1.173 62.485 61.300 0.020 0.000 1.339 354 I CB -0.784 37.229 38.000 0.021 0.000 1.039 354 I HN 0.193 nan 8.210 nan 0.000 0.409 355 I N -0.018 120.558 120.570 0.010 0.000 2.226 355 I HA -0.313 4.026 4.170 0.282 0.000 0.245 355 I C 2.616 178.734 176.117 0.002 0.000 1.100 355 I CA 0.979 62.282 61.300 0.004 0.000 1.374 355 I CB -0.259 37.740 38.000 -0.001 0.000 1.057 355 I HN 0.210 nan 8.210 nan 0.000 0.413 356 L N 0.631 121.859 121.223 0.009 0.000 1.994 356 L HA -0.239 4.270 4.340 0.282 0.000 0.208 356 L C 2.874 179.757 176.870 0.022 0.000 1.071 356 L CA 1.743 56.590 54.840 0.012 0.000 0.745 356 L CB -0.317 41.766 42.059 0.038 0.000 0.892 356 L HN 0.217 nan 8.230 nan 0.000 0.431 357 R N -0.494 120.027 120.500 0.035 0.000 2.075 357 R HA -0.141 4.369 4.340 0.282 0.000 0.232 357 R C 1.949 178.268 176.300 0.031 0.000 1.126 357 R CA 1.437 57.563 56.100 0.043 0.000 0.963 357 R CB -0.330 29.994 30.300 0.040 0.000 0.858 357 R HN 0.460 nan 8.270 nan 0.000 0.435 358 N N 0.646 119.358 118.700 0.020 0.000 2.166 358 N HA -0.140 4.769 4.740 0.282 0.000 0.186 358 N C 1.540 177.056 175.510 0.010 0.000 1.019 358 N CA 1.093 54.152 53.050 0.014 0.000 0.856 358 N CB -0.074 38.419 38.487 0.010 0.000 0.993 358 N HN 0.215 nan 8.380 nan 0.000 0.426 359 E N 0.636 120.837 120.200 0.002 0.000 2.107 359 E HA 0.007 4.526 4.350 0.282 0.000 0.191 359 E C 2.203 178.800 176.600 -0.004 0.000 0.982 359 E CA 0.248 56.643 56.400 -0.009 0.000 0.809 359 E CB -0.204 29.478 29.700 -0.029 0.000 0.756 359 E HN 0.378 nan 8.360 nan 0.000 0.459 360 L N 0.146 121.374 121.223 0.008 0.000 2.141 360 L HA -0.076 4.434 4.340 0.282 0.000 0.209 360 L C 2.530 179.429 176.870 0.048 0.000 1.094 360 L CA 0.826 55.687 54.840 0.034 0.000 0.763 360 L CB -0.310 41.793 42.059 0.074 0.000 0.908 360 L HN 0.107 nan 8.230 nan 0.000 0.437 361 M N -0.784 118.840 119.600 0.040 0.000 2.476 361 M HA -0.150 4.499 4.480 0.282 0.000 0.262 361 M C 1.871 178.189 176.300 0.031 0.000 1.079 361 M CA 1.296 56.619 55.300 0.038 0.000 1.104 361 M CB -0.126 32.493 32.600 0.032 0.000 1.409 361 M HN 0.103 nan 8.290 nan 0.000 0.467 362 K N 0.409 120.823 120.400 0.023 0.000 2.288 362 K HA 0.073 4.562 4.320 0.282 0.000 0.201 362 K C 0.396 177.010 176.600 0.023 0.000 1.048 362 K CA 0.342 56.640 56.287 0.018 0.000 0.956 362 K CB -0.104 32.401 32.500 0.008 0.000 0.746 362 K HN 0.299 nan 8.250 nan 0.000 0.461 363 L N 2.292 123.535 121.223 0.034 0.000 2.483 363 L HA 0.068 4.577 4.340 0.282 0.000 0.275 363 L C -2.080 174.819 176.870 0.048 0.000 1.220 363 L CA -1.974 52.894 54.840 0.046 0.000 0.833 363 L CB -0.203 41.900 42.059 0.072 0.000 1.102 363 L HN -0.119 nan 8.230 nan 0.000 0.490 364 P HA 0.055 nan 4.420 nan 0.000 0.268 364 P C 0.118 177.449 177.300 0.051 0.000 1.204 364 P CA 0.028 63.151 63.100 0.038 0.000 0.768 364 P CB 0.774 32.490 31.700 0.026 0.000 0.842 365 S N 1.745 117.470 115.700 0.042 0.000 2.382 365 S HA -0.163 4.476 4.470 0.282 0.000 0.228 365 S C 1.251 175.884 174.600 0.054 0.000 1.027 365 S CA 1.730 59.958 58.200 0.046 0.000 0.991 365 S CB -0.708 62.512 63.200 0.033 0.000 0.823 365 S HN 0.690 nan 8.310 nan 0.000 0.469 366 D N 0.947 121.374 120.400 0.044 0.000 2.371 366 D HA -0.011 4.798 4.640 0.282 0.000 0.221 366 D C 1.346 177.688 176.300 0.069 0.000 0.986 366 D CA 0.367 54.394 54.000 0.045 0.000 0.899 366 D CB -0.205 40.607 40.800 0.020 0.000 0.902 366 D HN 0.357 nan 8.370 nan 0.000 0.530 367 V N -0.425 119.543 119.914 0.090 0.000 2.743 367 V HA 0.109 4.398 4.120 0.282 0.000 0.237 367 V C 0.862 177.116 176.094 0.267 0.000 1.113 367 V CA 0.091 62.488 62.300 0.162 0.000 1.141 367 V CB 0.633 32.514 31.823 0.097 0.000 0.873 367 V HN -0.001 nan 8.190 nan 0.000 0.486 368 V N 1.665 121.686 119.914 0.179 0.000 2.333 368 V HA 0.224 4.514 4.120 0.282 0.000 0.274 368 V C 1.308 177.464 176.094 0.102 0.000 1.028 368 V CA 0.291 62.682 62.300 0.152 0.000 0.851 368 V CB 0.849 32.757 31.823 0.141 0.000 1.000 368 V HN 0.484 nan 8.190 nan 0.000 0.456 369 T N 3.044 117.649 114.554 0.086 0.000 2.770 369 T HA 0.174 4.694 4.350 0.282 0.000 0.263 369 T C 0.653 175.381 174.700 0.047 0.000 1.039 369 T CA 1.295 63.430 62.100 0.059 0.000 1.142 369 T CB 0.168 69.061 68.868 0.042 0.000 0.868 369 T HN 0.836 nan 8.240 nan 0.000 0.435 370 A N 0.161 123.009 122.820 0.047 0.000 2.606 370 A HA 0.686 5.176 4.320 0.282 0.000 0.293 370 A C -1.584 176.031 177.584 0.052 0.000 1.082 370 A CA -0.693 51.368 52.037 0.041 0.000 0.685 370 A CB 1.643 20.660 19.000 0.027 0.000 1.284 370 A HN 0.091 nan 8.150 nan 0.000 0.408 371 V N 1.816 121.761 119.914 0.052 0.000 2.656 371 V HA 0.854 5.144 4.120 0.282 0.000 0.307 371 V C -0.226 175.898 176.094 0.050 0.000 1.051 371 V CA -0.574 61.765 62.300 0.065 0.000 0.893 371 V CB 1.706 33.573 31.823 0.073 0.000 0.999 371 V HN 1.194 nan 8.190 nan 0.000 0.426 372 R N 2.693 123.225 120.500 0.054 0.000 2.692 372 R HA 0.906 5.415 4.340 0.282 0.000 0.269 372 R C -0.359 175.967 176.300 0.042 0.000 1.030 372 R CA -0.380 55.744 56.100 0.039 0.000 0.882 372 R CB 2.181 32.499 30.300 0.030 0.000 1.250 372 R HN 1.344 nan 8.270 nan 0.000 0.465 373 G N 0.958 109.773 108.800 0.026 0.000 2.368 373 G HA2 0.176 4.305 3.960 0.282 0.000 0.302 373 G HA3 0.176 4.305 3.960 0.282 0.000 0.302 373 G C -1.918 172.976 174.900 -0.010 0.000 1.329 373 G CA -1.058 44.055 45.100 0.022 0.000 0.935 373 G HN 0.481 nan 8.290 nan 0.000 0.590 374 K N -0.121 120.270 120.400 -0.016 0.000 2.422 374 K HA 0.628 5.117 4.320 0.282 0.000 0.251 374 K C 0.859 177.467 176.600 0.013 0.000 0.933 374 K CA -0.056 56.196 56.287 -0.057 0.000 0.798 374 K CB 2.150 34.550 32.500 -0.167 0.000 1.238 374 K HN 1.946 nan 8.250 nan 0.000 0.428 375 G N 1.579 110.402 108.800 0.038 0.000 2.651 375 G HA2 -0.322 3.807 3.960 0.282 0.000 0.315 375 G HA3 -0.322 3.807 3.960 0.282 0.000 0.315 375 G C 0.155 175.074 174.900 0.032 0.000 1.258 375 G CA 0.119 45.255 45.100 0.059 0.000 1.002 375 G HN 0.432 nan 8.290 nan 0.000 0.551 376 L N 0.028 121.262 121.223 0.018 0.000 2.741 376 L HA 0.519 5.028 4.340 0.282 0.000 0.237 376 L C 0.663 177.538 176.870 0.009 0.000 1.178 376 L CA 0.057 54.894 54.840 -0.005 0.000 0.973 376 L CB 0.200 42.228 42.059 -0.052 0.000 1.255 376 L HN 0.473 nan 8.230 nan 0.000 0.498 377 L N 1.020 122.261 121.223 0.031 0.000 2.287 377 L HA 0.466 4.976 4.340 0.282 0.000 0.280 377 L C -0.402 176.501 176.870 0.054 0.000 1.055 377 L CA 0.312 55.176 54.840 0.040 0.000 0.863 377 L CB -0.145 41.938 42.059 0.041 0.000 1.245 377 L HN 0.128 nan 8.230 nan 0.000 0.432 378 N N 3.642 122.392 118.700 0.083 0.000 2.509 378 N HA 0.909 5.818 4.740 0.282 0.000 0.280 378 N C -1.407 174.161 175.510 0.096 0.000 1.306 378 N CA -0.576 52.538 53.050 0.107 0.000 0.782 378 N CB 2.240 40.825 38.487 0.164 0.000 1.493 378 N HN 0.535 nan 8.380 nan 0.000 0.498 379 A N 0.380 123.248 122.820 0.080 0.000 2.604 379 A HA 0.644 5.133 4.320 0.282 0.000 0.295 379 A C -1.143 176.459 177.584 0.030 0.000 1.067 379 A CA -0.718 51.314 52.037 -0.008 0.000 0.683 379 A CB 0.954 19.931 19.000 -0.037 0.000 1.281 379 A HN 0.627 nan 8.150 nan 0.000 0.407 380 I N -0.889 119.662 120.570 -0.031 0.000 2.648 380 I HA 0.884 5.224 4.170 0.282 0.000 0.304 380 I C -0.928 175.177 176.117 -0.020 0.000 1.009 380 I CA -1.187 60.133 61.300 0.033 0.000 1.114 380 I CB 2.038 40.118 38.000 0.134 0.000 1.293 380 I HN 0.250 nan 8.210 nan 0.000 0.449 381 V N 5.618 125.537 119.914 0.008 0.000 2.417 381 V HA 0.481 4.770 4.120 0.282 0.000 0.291 381 V C 0.145 176.242 176.094 0.006 0.000 1.024 381 V CA -0.542 61.751 62.300 -0.012 0.000 0.861 381 V CB 1.393 33.214 31.823 -0.003 0.000 0.985 381 V HN 0.716 nan 8.190 nan 0.000 0.436 382 I N 1.100 121.644 120.570 -0.043 0.000 2.607 382 I HA 0.599 4.939 4.170 0.282 0.000 0.305 382 I C 0.158 176.274 176.117 -0.001 0.000 0.995 382 I CA -0.899 60.386 61.300 -0.026 0.000 1.148 382 I CB 1.278 39.128 38.000 -0.250 0.000 1.323 382 I HN 0.504 nan 8.210 nan 0.000 0.461 383 K N 4.394 124.896 120.400 0.169 0.000 2.121 383 K HA 0.077 4.566 4.320 0.282 0.000 0.235 383 K C 0.145 176.875 176.600 0.215 0.000 1.200 383 K CA -0.105 56.294 56.287 0.186 0.000 1.115 383 K CB -0.004 32.628 32.500 0.220 0.000 1.474 383 K HN 0.739 nan 8.250 nan 0.000 0.295 384 E N 2.491 122.697 120.200 0.009 0.000 2.452 384 E HA -0.052 4.467 4.350 0.282 0.000 0.261 384 E C -0.206 176.443 176.600 0.081 0.000 0.987 384 E CA 0.136 56.507 56.400 -0.049 0.000 0.926 384 E CB 0.632 30.261 29.700 -0.118 0.000 0.934 384 E HN 0.630 nan 8.360 nan 0.000 0.452 385 T N 1.508 116.146 114.554 0.140 0.000 2.768 385 T HA 0.337 4.856 4.350 0.282 0.000 0.268 385 T C 0.717 175.457 174.700 0.067 0.000 0.969 385 T CA -0.647 61.524 62.100 0.118 0.000 1.008 385 T CB 0.825 69.791 68.868 0.163 0.000 1.371 385 T HN 0.397 nan 8.240 nan 0.000 0.587 386 K N 0.772 121.206 120.400 0.057 0.000 2.103 386 K HA 0.050 4.540 4.320 0.282 0.000 0.204 386 K C 1.595 178.222 176.600 0.044 0.000 1.052 386 K CA 1.379 57.686 56.287 0.034 0.000 0.945 386 K CB -0.124 32.392 32.500 0.026 0.000 0.722 386 K HN 0.752 nan 8.250 nan 0.000 0.443 387 D N -1.657 118.791 120.400 0.080 0.000 2.369 387 D HA -0.028 4.782 4.640 0.282 0.000 0.211 387 D C -0.572 175.825 176.300 0.162 0.000 1.077 387 D CA -0.238 53.819 54.000 0.096 0.000 0.842 387 D CB -0.013 40.840 40.800 0.087 0.000 0.947 387 D HN 0.120 nan 8.370 nan 0.000 0.509 388 W N 2.577 123.830 121.300 -0.078 0.000 2.647 388 W HA 0.415 5.245 4.660 0.283 0.000 0.328 388 W C -1.736 174.706 176.519 -0.130 0.000 1.018 388 W CA -0.892 56.357 57.345 -0.160 0.000 1.245 388 W CB 1.166 30.505 29.460 -0.202 0.000 1.356 388 W HN -0.106 nan 8.180 nan 0.000 0.443 389 D N 2.486 122.519 120.400 -0.612 0.000 2.592 389 D HA 0.579 5.388 4.640 0.282 0.000 0.263 389 D C 0.680 176.635 176.300 -0.575 0.000 1.132 389 D CA -0.289 53.389 54.000 -0.537 0.000 0.996 389 D CB 0.959 41.643 40.800 -0.194 0.000 1.442 389 D HN 0.273 nan 8.370 nan 0.000 0.486 390 A N -0.209 122.395 122.820 -0.359 0.000 1.972 390 A HA -0.125 4.364 4.320 0.282 0.000 0.219 390 A C 1.653 179.185 177.584 -0.087 0.000 1.169 390 A CA 1.107 52.998 52.037 -0.243 0.000 0.635 390 A CB -1.175 17.736 19.000 -0.147 0.000 0.810 390 A HN 0.705 nan 8.150 nan 0.000 0.446 391 W N 0.972 122.169 121.300 -0.172 0.000 2.355 391 W HA -0.167 4.661 4.660 0.281 0.000 0.309 391 W C 1.814 178.299 176.519 -0.056 0.000 1.206 391 W CA 1.987 59.277 57.345 -0.092 0.000 1.284 391 W CB -0.250 29.172 29.460 -0.062 0.000 1.145 391 W HN 0.325 nan 8.180 nan 0.000 0.502 392 K N -0.051 120.393 120.400 0.074 0.000 2.097 392 K HA -0.176 4.314 4.320 0.282 0.000 0.206 392 K C 1.787 178.450 176.600 0.106 0.000 1.049 392 K CA 1.677 58.001 56.287 0.062 0.000 0.933 392 K CB -0.525 31.999 32.500 0.040 0.000 0.717 392 K HN 0.018 nan 8.250 nan 0.000 0.442 393 V N 0.792 120.697 119.914 -0.014 0.000 2.343 393 V HA -0.305 3.984 4.120 0.282 0.000 0.247 393 V C 2.302 178.462 176.094 0.111 0.000 1.051 393 V CA 1.547 63.960 62.300 0.188 0.000 1.036 393 V CB -0.411 31.434 31.823 0.037 0.000 0.654 393 V HN 0.441 nan 8.190 nan 0.000 0.451 394 C N -0.521 118.734 119.300 -0.075 0.000 2.446 394 C HA -0.004 4.625 4.460 0.282 0.000 0.279 394 C C 2.600 177.468 174.990 -0.203 0.000 1.366 394 C CA 0.447 59.370 59.018 -0.159 0.000 1.763 394 C CB -1.070 26.487 27.740 -0.305 0.000 1.929 394 C HN 0.518 nan 8.230 nan 0.000 0.509 395 L N 0.234 121.313 121.223 -0.240 0.000 2.056 395 L HA -0.111 4.398 4.340 0.282 0.000 0.207 395 L C 2.837 179.695 176.870 -0.019 0.000 1.078 395 L CA 1.402 56.137 54.840 -0.175 0.000 0.749 395 L CB -0.577 41.399 42.059 -0.139 0.000 0.901 395 L HN 0.288 nan 8.230 nan 0.000 0.433 396 R N -0.350 120.190 120.500 0.068 0.000 2.153 396 R HA -0.122 4.387 4.340 0.282 0.000 0.218 396 R C 2.216 178.540 176.300 0.039 0.000 1.072 396 R CA 0.663 56.801 56.100 0.062 0.000 0.990 396 R CB 0.033 30.374 30.300 0.068 0.000 0.889 396 R HN 0.143 nan 8.270 nan 0.000 0.452 397 L N 1.384 122.639 121.223 0.053 0.000 1.994 397 L HA -0.163 4.346 4.340 0.282 0.000 0.208 397 L C 2.522 179.431 176.870 0.065 0.000 1.071 397 L CA 1.801 56.671 54.840 0.049 0.000 0.745 397 L CB -0.758 41.338 42.059 0.063 0.000 0.892 397 L HN 0.145 nan 8.230 nan 0.000 0.431 398 R N -0.413 120.117 120.500 0.050 0.000 2.096 398 R HA -0.213 4.296 4.340 0.282 0.000 0.240 398 R C 1.833 178.256 176.300 0.205 0.000 1.139 398 R CA 2.119 58.290 56.100 0.119 0.000 0.952 398 R CB -0.505 29.793 30.300 -0.003 0.000 0.854 398 R HN 0.384 nan 8.270 nan 0.000 0.436 399 D N 0.365 120.828 120.400 0.104 0.000 2.149 399 D HA -0.143 4.666 4.640 0.282 0.000 0.198 399 D C 0.983 177.307 176.300 0.039 0.000 0.990 399 D CA 1.423 55.468 54.000 0.074 0.000 0.839 399 D CB -0.398 40.424 40.800 0.037 0.000 0.948 399 D HN 0.497 nan 8.370 nan 0.000 0.460 400 N N -0.789 117.932 118.700 0.034 0.000 2.322 400 N HA 0.236 5.145 4.740 0.282 0.000 0.194 400 N C 0.698 176.225 175.510 0.029 0.000 1.126 400 N CA 0.347 53.402 53.050 0.008 0.000 0.845 400 N CB 0.964 39.444 38.487 -0.012 0.000 0.976 400 N HN 0.132 nan 8.380 nan 0.000 0.475 401 G N 1.040 109.882 108.800 0.069 0.000 2.141 401 G HA2 -0.213 3.916 3.960 0.282 0.000 0.195 401 G HA3 -0.213 3.916 3.960 0.282 0.000 0.195 401 G C -0.504 174.553 174.900 0.260 0.000 1.012 401 G CA -0.428 44.710 45.100 0.063 0.000 0.696 401 G HN 0.265 nan 8.290 nan 0.000 0.508 402 L N 0.180 121.562 121.223 0.265 0.000 2.464 402 L HA 0.772 5.282 4.340 0.282 0.000 0.266 402 L C -0.489 176.490 176.870 0.181 0.000 0.965 402 L CA -1.088 53.888 54.840 0.227 0.000 0.833 402 L CB 1.498 43.545 42.059 -0.019 0.000 1.296 402 L HN 0.067 nan 8.230 nan 0.000 0.405 403 L N 5.262 126.601 121.223 0.193 0.000 2.265 403 L HA 0.840 5.349 4.340 0.282 0.000 0.289 403 L C -0.175 176.779 176.870 0.140 0.000 1.033 403 L CA -0.290 54.595 54.840 0.076 0.000 0.814 403 L CB 1.424 43.470 42.059 -0.023 0.000 1.203 403 L HN 0.744 nan 8.230 nan 0.000 0.423 404 A N 3.538 126.400 122.820 0.070 0.000 2.515 404 A HA 0.826 5.315 4.320 0.282 0.000 0.296 404 A C -1.249 176.297 177.584 -0.062 0.000 1.094 404 A CA -0.720 51.360 52.037 0.071 0.000 0.718 404 A CB 2.180 21.264 19.000 0.140 0.000 1.307 404 A HN 0.503 nan 8.150 nan 0.000 0.408 405 K N 1.284 121.641 120.400 -0.072 0.000 2.270 405 K HA 0.695 5.185 4.320 0.282 0.000 0.255 405 K C -2.897 173.647 176.600 -0.093 0.000 0.936 405 K CA -2.166 54.068 56.287 -0.088 0.000 0.809 405 K CB 1.716 34.183 32.500 -0.054 0.000 1.131 405 K HN 0.439 nan 8.250 nan 0.000 0.427 406 P HA 0.130 nan 4.420 nan 0.000 0.280 406 P C -0.293 176.990 177.300 -0.028 0.000 1.244 406 P CA -0.322 62.756 63.100 -0.036 0.000 0.784 406 P CB 1.553 33.281 31.700 0.047 0.000 0.913 407 T N 0.764 115.279 114.554 -0.064 0.000 3.060 407 T HA 0.113 4.632 4.350 0.282 0.000 0.249 407 T C -0.150 174.436 174.700 -0.190 0.000 1.079 407 T CA 0.747 62.779 62.100 -0.112 0.000 1.013 407 T CB -0.437 68.380 68.868 -0.084 0.000 0.975 407 T HN 0.539 nan 8.240 nan 0.000 0.518 408 H N -3.331 115.713 119.070 -0.043 0.000 2.969 408 H HA 0.375 5.101 4.556 0.283 0.000 0.304 408 H C 1.093 176.388 175.328 -0.056 0.000 1.400 408 H CA -0.461 55.559 56.048 -0.047 0.000 1.182 408 H CB 0.709 30.439 29.762 -0.053 0.000 1.865 408 H HN -0.053 nan 8.280 nan 0.000 0.512 409 G N 0.115 108.994 108.800 0.132 0.000 2.549 409 G HA2 -0.255 3.875 3.960 0.282 0.000 0.222 409 G HA3 -0.255 3.875 3.960 0.282 0.000 0.222 409 G C 0.565 175.424 174.900 -0.069 0.000 1.100 409 G CA 1.613 46.719 45.100 0.010 0.000 0.739 409 G HN 0.754 nan 8.290 nan 0.000 0.577 410 D N -1.285 119.085 120.400 -0.051 0.000 2.556 410 D HA 0.167 4.976 4.640 0.282 0.000 0.237 410 D C 0.220 176.467 176.300 -0.089 0.000 1.296 410 D CA -0.429 53.505 54.000 -0.111 0.000 0.807 410 D CB -0.272 40.472 40.800 -0.094 0.000 1.084 410 D HN 0.284 nan 8.370 nan 0.000 0.510 411 I N 0.968 121.507 120.570 -0.052 0.000 2.447 411 I HA 0.395 4.734 4.170 0.282 0.000 0.287 411 I C -0.779 175.267 176.117 -0.118 0.000 1.023 411 I CA -0.895 60.366 61.300 -0.064 0.000 1.083 411 I CB 2.213 40.210 38.000 -0.005 0.000 1.245 411 I HN -0.234 nan 8.210 nan 0.000 0.434 412 I N 5.953 126.397 120.570 -0.209 0.000 2.378 412 I HA 0.421 4.760 4.170 0.282 0.000 0.291 412 I C 0.047 175.865 176.117 -0.499 0.000 0.992 412 I CA -0.474 60.610 61.300 -0.361 0.000 1.154 412 I CB 1.655 39.369 38.000 -0.476 0.000 1.315 412 I HN 0.516 nan 8.210 nan 0.000 0.448 413 R N 5.689 125.952 120.500 -0.396 0.000 2.312 413 R HA 0.514 5.023 4.340 0.282 0.000 0.311 413 R C -1.692 174.429 176.300 -0.299 0.000 1.004 413 R CA -0.298 55.634 56.100 -0.280 0.000 0.902 413 R CB 0.698 30.927 30.300 -0.117 0.000 1.073 413 R HN 0.348 nan 8.270 nan 0.000 0.457 414 F N 3.242 123.253 119.950 0.102 0.000 2.366 414 F HA 0.488 5.184 4.527 0.281 0.000 0.366 414 F C -0.183 175.674 175.800 0.096 0.000 1.096 414 F CA -0.868 57.256 58.000 0.207 0.000 1.060 414 F CB 2.106 41.269 39.000 0.271 0.000 1.282 414 F HN 0.641 nan 8.300 nan 0.000 0.450 415 A N 5.600 128.531 122.820 0.185 0.000 2.815 415 A HA 0.632 5.121 4.320 0.282 0.000 0.318 415 A C -2.965 174.510 177.584 -0.180 0.000 1.186 415 A CA -1.374 50.655 52.037 -0.015 0.000 0.754 415 A CB 0.618 19.623 19.000 0.008 0.000 1.151 415 A HN 0.250 nan 8.150 nan 0.000 0.452 416 P HA 0.464 nan 4.420 nan 0.000 0.278 416 P C -2.913 174.210 177.300 -0.296 0.000 1.258 416 P CA -1.825 60.928 63.100 -0.579 0.000 0.811 416 P CB 0.296 31.257 31.700 -1.231 0.000 1.063 417 P HA 0.085 nan 4.420 nan 0.000 0.268 417 P C 0.898 178.125 177.300 -0.122 0.000 1.208 417 P CA 0.319 63.339 63.100 -0.133 0.000 0.777 417 P CB 0.195 31.837 31.700 -0.098 0.000 0.875 418 L N 2.018 123.189 121.223 -0.088 0.000 2.478 418 L HA -0.056 4.453 4.340 0.282 0.000 0.223 418 L C 1.874 178.711 176.870 -0.054 0.000 1.140 418 L CA 0.529 55.323 54.840 -0.077 0.000 0.842 418 L CB -0.695 41.319 42.059 -0.075 0.000 0.953 418 L HN 0.273 nan 8.230 nan 0.000 0.452 419 V N -2.551 117.343 119.914 -0.034 0.000 3.380 419 V HA 0.016 4.305 4.120 0.282 0.000 0.268 419 V C 1.295 177.382 176.094 -0.013 0.000 1.168 419 V CA -0.058 62.241 62.300 -0.002 0.000 1.156 419 V CB -0.646 31.204 31.823 0.045 0.000 0.785 419 V HN 0.249 nan 8.190 nan 0.000 0.487 420 I N 1.676 122.219 120.570 -0.044 0.000 2.815 420 I HA 0.092 4.432 4.170 0.282 0.000 0.291 420 I C 0.747 176.856 176.117 -0.013 0.000 1.209 420 I CA 0.392 61.668 61.300 -0.040 0.000 1.431 420 I CB 0.383 38.334 38.000 -0.082 0.000 1.351 420 I HN 0.286 nan 8.210 nan 0.000 0.585 421 K N 5.344 125.753 120.400 0.014 0.000 2.132 421 K HA 0.170 4.660 4.320 0.282 0.000 0.241 421 K C 0.614 177.226 176.600 0.020 0.000 1.000 421 K CA -0.604 55.696 56.287 0.022 0.000 0.911 421 K CB 1.266 33.791 32.500 0.043 0.000 1.093 421 K HN 0.609 nan 8.250 nan 0.000 0.460 422 E N 1.218 121.428 120.200 0.016 0.000 2.072 422 E HA -0.227 4.292 4.350 0.282 0.000 0.191 422 E C 1.069 177.678 176.600 0.013 0.000 0.985 422 E CA 1.878 58.284 56.400 0.009 0.000 0.801 422 E CB 0.143 29.848 29.700 0.008 0.000 0.750 422 E HN 0.635 nan 8.360 nan 0.000 0.452 423 D N 0.464 120.882 120.400 0.030 0.000 2.144 423 D HA -0.213 4.596 4.640 0.282 0.000 0.200 423 D C 1.533 177.866 176.300 0.056 0.000 0.978 423 D CA 1.177 55.200 54.000 0.040 0.000 0.833 423 D CB -0.602 40.230 40.800 0.053 0.000 0.961 423 D HN 0.333 nan 8.370 nan 0.000 0.470 424 E N -0.278 119.976 120.200 0.089 0.000 2.110 424 E HA -0.093 4.427 4.350 0.282 0.000 0.193 424 E C 2.115 178.705 176.600 -0.017 0.000 0.988 424 E CA 0.398 56.886 56.400 0.147 0.000 0.804 424 E CB -0.124 29.702 29.700 0.209 0.000 0.745 424 E HN 0.174 nan 8.360 nan 0.000 0.458 425 L N 1.194 122.406 121.223 -0.018 0.000 2.017 425 L HA -0.162 4.347 4.340 0.282 0.000 0.208 425 L C 2.146 178.957 176.870 -0.099 0.000 1.073 425 L CA 1.724 56.542 54.840 -0.038 0.000 0.745 425 L CB -0.100 41.953 42.059 -0.012 0.000 0.894 425 L HN -0.089 nan 8.230 nan 0.000 0.432 426 R N -0.634 119.823 120.500 -0.071 0.000 2.120 426 R HA -0.183 4.326 4.340 0.282 0.000 0.234 426 R C 2.230 178.460 176.300 -0.117 0.000 1.123 426 R CA 1.431 57.483 56.100 -0.080 0.000 0.975 426 R CB -0.348 29.928 30.300 -0.040 0.000 0.866 426 R HN 0.558 nan 8.270 nan 0.000 0.446 427 E N 0.537 120.667 120.200 -0.116 0.000 2.058 427 E HA -0.174 4.345 4.350 0.282 0.000 0.194 427 E C 1.664 178.078 176.600 -0.309 0.000 0.997 427 E CA 1.687 58.012 56.400 -0.126 0.000 0.801 427 E CB 0.120 29.829 29.700 0.015 0.000 0.746 427 E HN 0.180 nan 8.360 nan 0.000 0.450 428 S N 0.559 115.903 115.700 -0.593 0.000 2.382 428 S HA -0.142 4.497 4.470 0.282 0.000 0.228 428 S C 1.961 176.225 174.600 -0.559 0.000 1.027 428 S CA 1.077 58.793 58.200 -0.807 0.000 0.991 428 S CB -0.239 62.401 63.200 -0.933 0.000 0.823 428 S HN 0.296 nan 8.310 nan 0.000 0.469 429 I N 1.588 121.936 120.570 -0.371 0.000 2.286 429 I HA -0.148 4.192 4.170 0.282 0.000 0.248 429 I C 2.523 178.505 176.117 -0.225 0.000 1.115 429 I CA 1.049 62.175 61.300 -0.290 0.000 1.392 429 I CB -0.281 37.613 38.000 -0.176 0.000 1.065 429 I HN 0.184 nan 8.210 nan 0.000 0.418 430 E N 0.706 120.797 120.200 -0.181 0.000 2.150 430 E HA -0.150 4.369 4.350 0.282 0.000 0.193 430 E C 2.262 178.785 176.600 -0.128 0.000 0.985 430 E CA 1.173 57.498 56.400 -0.124 0.000 0.814 430 E CB -0.121 29.527 29.700 -0.087 0.000 0.752 430 E HN 0.560 nan 8.360 nan 0.000 0.466 431 I N 0.538 121.005 120.570 -0.173 0.000 2.315 431 I HA -0.213 4.126 4.170 0.282 0.000 0.248 431 I C 2.304 178.330 176.117 -0.153 0.000 1.117 431 I CA 0.696 61.908 61.300 -0.146 0.000 1.404 431 I CB -0.148 37.761 38.000 -0.152 0.000 1.071 431 I HN 0.025 nan 8.210 nan 0.000 0.419 432 I N 0.682 121.113 120.570 -0.231 0.000 2.202 432 I HA -0.258 4.081 4.170 0.282 0.000 0.242 432 I C 2.237 178.309 176.117 -0.075 0.000 1.091 432 I CA 1.132 62.318 61.300 -0.189 0.000 1.368 432 I CB -0.509 37.261 38.000 -0.383 0.000 1.058 432 I HN 0.272 nan 8.210 nan 0.000 0.410 433 N N 1.163 119.810 118.700 -0.088 0.000 2.069 433 N HA -0.242 4.668 4.740 0.282 0.000 0.191 433 N C 1.797 177.290 175.510 -0.029 0.000 1.031 433 N CA 1.365 54.391 53.050 -0.040 0.000 0.852 433 N CB -0.389 38.067 38.487 -0.051 0.000 1.018 433 N HN 0.346 nan 8.380 nan 0.000 0.423 434 K N 0.465 120.834 120.400 -0.052 0.000 2.044 434 K HA -0.109 4.381 4.320 0.282 0.000 0.210 434 K C 1.805 178.365 176.600 -0.067 0.000 1.049 434 K CA 1.750 58.003 56.287 -0.057 0.000 0.927 434 K CB -0.084 32.377 32.500 -0.063 0.000 0.713 434 K HN 0.116 nan 8.250 nan 0.000 0.443 435 T N 1.782 116.305 114.554 -0.052 0.000 2.737 435 T HA -0.084 4.435 4.350 0.282 0.000 0.265 435 T C 1.844 176.548 174.700 0.007 0.000 1.038 435 T CA 1.123 63.187 62.100 -0.061 0.000 1.144 435 T CB -0.089 68.785 68.868 0.011 0.000 0.866 435 T HN 0.114 nan 8.240 nan 0.000 0.434 436 I N 1.251 121.911 120.570 0.150 0.000 2.163 436 I HA -0.097 4.242 4.170 0.282 0.000 0.243 436 I C 2.283 178.535 176.117 0.224 0.000 1.085 436 I CA 1.526 63.017 61.300 0.318 0.000 1.347 436 I CB -1.005 37.149 38.000 0.256 0.000 1.044 436 I HN 0.272 nan 8.210 nan 0.000 0.408 437 L N 0.556 121.823 121.223 0.073 0.000 2.291 437 L HA -0.114 4.395 4.340 0.282 0.000 0.214 437 L C 2.563 179.406 176.870 -0.043 0.000 1.120 437 L CA 0.999 55.848 54.840 0.015 0.000 0.799 437 L CB -0.544 41.511 42.059 -0.006 0.000 0.925 437 L HN 0.293 nan 8.230 nan 0.000 0.446 438 S N -0.532 115.094 115.700 -0.124 0.000 2.474 438 S HA -0.045 4.595 4.470 0.282 0.000 0.235 438 S C 0.791 175.231 174.600 -0.266 0.000 0.997 438 S CA 0.115 58.181 58.200 -0.223 0.000 0.949 438 S CB -0.467 62.544 63.200 -0.316 0.000 0.766 438 S HN 0.109 nan 8.310 nan 0.000 0.517 439 F N 0.000 119.910 119.950 -0.067 0.000 2.286 439 F HA 0.000 4.696 4.527 0.282 0.000 0.279 439 F CA 0.000 57.908 58.000 -0.153 0.000 1.383 439 F CB 0.000 38.822 39.000 -0.297 0.000 1.145 439 F HN 0.000 nan 8.300 nan 0.000 0.574