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 1oat_1_C DATA FIRST_RESID 36 DATA SEQUENCE GPPTSDDIFE REYKYGAHNY HPLPVALERG KGIYLWDVEG RKYFDFLSSY 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 4.112 3.960 0.254 0.000 0.244 36 G C 0.000 174.904 174.900 0.007 0.000 0.946 36 G CA 0.000 45.104 45.100 0.007 0.000 0.502 37 P HA 0.136 nan 4.420 nan 0.000 0.255 37 P C -1.698 175.593 177.300 -0.015 0.000 1.161 37 P CA -0.483 62.617 63.100 0.000 0.000 0.768 37 P CB 0.775 32.481 31.700 0.011 0.000 0.746 38 P HA 0.051 nan 4.420 nan 0.000 0.261 38 P C -0.229 177.043 177.300 -0.047 0.000 1.268 38 P CA 0.354 63.438 63.100 -0.027 0.000 0.833 38 P CB 0.591 32.280 31.700 -0.019 0.000 1.231 39 T N -0.554 113.957 114.554 -0.071 0.000 2.907 39 T HA 0.231 4.734 4.350 0.254 0.000 0.284 39 T C 1.368 175.938 174.700 -0.217 0.000 1.004 39 T CA -0.135 61.898 62.100 -0.111 0.000 1.063 39 T CB 1.491 70.299 68.868 -0.101 0.000 0.992 39 T HN -0.203 nan 8.240 nan 0.000 0.483 40 S N 1.542 117.067 115.700 -0.292 0.000 2.359 40 S HA -0.150 4.473 4.470 0.254 0.000 0.224 40 S C 1.555 175.451 174.600 -1.173 0.000 1.035 40 S CA 1.571 59.395 58.200 -0.626 0.000 1.018 40 S CB -0.332 62.595 63.200 -0.456 0.000 0.876 40 S HN 0.735 nan 8.310 nan 0.000 0.448 41 D N 0.934 120.927 120.400 -0.679 0.000 2.218 41 D HA -0.060 4.732 4.640 0.254 0.000 0.204 41 D C 1.431 177.584 176.300 -0.245 0.000 0.976 41 D CA 0.829 54.565 54.000 -0.441 0.000 0.853 41 D CB -0.143 40.571 40.800 -0.144 0.000 0.939 41 D HN 0.270 nan 8.370 nan 0.000 0.481 42 D N -0.365 119.910 120.400 -0.208 0.000 2.194 42 D HA 0.011 4.803 4.640 0.254 0.000 0.204 42 D C 2.074 178.348 176.300 -0.042 0.000 0.964 42 D CA 0.339 54.291 54.000 -0.080 0.000 0.846 42 D CB 0.077 40.842 40.800 -0.058 0.000 0.962 42 D HN 0.271 nan 8.370 nan 0.000 0.490 43 I N 0.385 120.874 120.570 -0.134 0.000 2.286 43 I HA -0.218 4.105 4.170 0.254 0.000 0.245 43 I C 1.910 178.133 176.117 0.176 0.000 1.104 43 I CA 0.565 61.859 61.300 -0.009 0.000 1.397 43 I CB -0.061 37.907 38.000 -0.053 0.000 1.072 43 I HN -0.119 nan 8.210 nan 0.000 0.417 44 F N 0.964 120.951 119.950 0.062 0.000 2.134 44 F HA -0.190 4.488 4.527 0.252 0.000 0.299 44 F C 2.575 178.431 175.800 0.093 0.000 1.097 44 F CA 1.203 59.245 58.000 0.069 0.000 1.264 44 F CB -1.264 37.761 39.000 0.042 0.000 1.001 44 F HN 0.177 nan 8.300 nan 0.000 0.479 45 E N 0.508 120.853 120.200 0.242 0.000 2.077 45 E HA -0.229 4.273 4.350 0.254 0.000 0.193 45 E C 2.515 179.233 176.600 0.197 0.000 0.989 45 E CA 0.983 57.482 56.400 0.166 0.000 0.800 45 E CB -0.074 29.677 29.700 0.085 0.000 0.746 45 E HN 0.294 nan 8.360 nan 0.000 0.452 46 R N 0.486 121.107 120.500 0.202 0.000 2.081 46 R HA -0.143 4.349 4.340 0.254 0.000 0.235 46 R C 2.144 178.625 176.300 0.302 0.000 1.131 46 R CA 1.755 58.020 56.100 0.274 0.000 0.960 46 R CB -0.011 30.442 30.300 0.254 0.000 0.856 46 R HN 0.217 nan 8.270 nan 0.000 0.436 47 E N -0.834 119.526 120.200 0.267 0.000 2.106 47 E HA -0.233 4.270 4.350 0.254 0.000 0.192 47 E C 1.611 178.357 176.600 0.242 0.000 0.984 47 E CA 1.086 57.636 56.400 0.249 0.000 0.806 47 E CB -0.123 29.711 29.700 0.223 0.000 0.750 47 E HN 0.423 nan 8.360 nan 0.000 0.458 48 Y N 1.514 121.880 120.300 0.110 0.000 2.352 48 Y HA -0.160 4.542 4.550 0.253 0.000 0.292 48 Y C 2.165 178.156 175.900 0.151 0.000 1.136 48 Y CA 1.416 59.568 58.100 0.087 0.000 1.227 48 Y CB 0.217 38.679 38.460 0.003 0.000 0.991 48 Y HN -0.182 nan 8.280 nan 0.000 0.545 49 K N -1.515 118.931 120.400 0.077 0.000 2.168 49 K HA -0.051 4.421 4.320 0.254 0.000 0.201 49 K C 0.679 176.996 176.600 -0.472 0.000 1.049 49 K CA 1.050 57.177 56.287 -0.266 0.000 0.974 49 K CB -0.072 32.133 32.500 -0.492 0.000 0.792 49 K HN 0.316 nan 8.250 nan 0.000 0.463 50 Y N -0.667 119.688 120.300 0.092 0.000 2.444 50 Y HA 0.345 5.048 4.550 0.254 0.000 0.249 50 Y C 0.773 176.701 175.900 0.046 0.000 1.134 50 Y CA -0.307 57.825 58.100 0.055 0.000 1.261 50 Y CB 1.164 39.658 38.460 0.057 0.000 1.143 50 Y HN -0.024 nan 8.280 nan 0.000 0.523 51 G N 0.001 108.900 108.800 0.166 0.000 2.453 51 G HA2 0.633 4.746 3.960 0.254 0.000 0.323 51 G HA3 0.633 4.746 3.960 0.254 0.000 0.323 51 G C -0.747 174.220 174.900 0.112 0.000 1.198 51 G CA -0.598 44.589 45.100 0.144 0.000 0.959 51 G HN 0.213 nan 8.290 nan 0.000 0.482 52 A N 0.308 123.180 122.820 0.085 0.000 2.425 52 A HA 0.404 4.876 4.320 0.254 0.000 0.242 52 A C 0.182 177.895 177.584 0.215 0.000 1.077 52 A CA -0.235 51.825 52.037 0.039 0.000 0.781 52 A CB 0.076 19.099 19.000 0.039 0.000 1.020 52 A HN 0.713 nan 8.150 nan 0.000 0.494 53 H N 1.955 121.015 119.070 -0.016 0.000 2.727 53 H HA 0.064 4.771 4.556 0.253 0.000 0.312 53 H C 0.879 176.224 175.328 0.027 0.000 1.204 53 H CA 0.044 56.093 56.048 0.003 0.000 1.122 53 H CB -0.350 29.376 29.762 -0.061 0.000 1.453 53 H HN 0.761 nan 8.280 nan 0.000 0.514 54 N N -0.324 118.468 118.700 0.154 0.000 2.461 54 N HA -0.100 4.792 4.740 0.254 0.000 0.188 54 N C -0.355 175.079 175.510 -0.127 0.000 1.134 54 N CA 0.246 53.299 53.050 0.005 0.000 0.878 54 N CB 0.222 38.682 38.487 -0.044 0.000 0.972 54 N HN 0.231 nan 8.380 nan 0.000 0.456 55 Y N -0.631 119.723 120.300 0.090 0.000 2.545 55 Y HA 0.341 5.045 4.550 0.256 0.000 0.348 55 Y C -0.306 175.667 175.900 0.121 0.000 1.002 55 Y CA -1.093 57.061 58.100 0.091 0.000 1.039 55 Y CB 1.767 40.276 38.460 0.081 0.000 1.271 55 Y HN 0.065 nan 8.280 nan 0.000 0.467 56 H N 3.631 122.814 119.070 0.187 0.000 2.541 56 H HA 0.385 5.094 4.556 0.254 0.000 0.246 56 H C -2.755 172.674 175.328 0.169 0.000 1.341 56 H CA -2.222 53.869 56.048 0.073 0.000 1.469 56 H CB 0.864 30.578 29.762 -0.080 0.000 1.472 56 H HN 0.490 nan 8.280 nan 0.000 0.503 57 P HA 0.026 nan 4.420 nan 0.000 0.272 57 P C -0.312 176.939 177.300 -0.082 0.000 1.240 57 P CA -0.730 62.352 63.100 -0.030 0.000 0.791 57 P CB 1.206 32.864 31.700 -0.070 0.000 0.978 58 L N 3.151 124.316 121.223 -0.097 0.000 2.360 58 L HA 0.281 4.773 4.340 0.254 0.000 0.276 58 L C -2.002 174.720 176.870 -0.248 0.000 1.121 58 L CA -1.894 52.802 54.840 -0.241 0.000 0.845 58 L CB -0.083 41.758 42.059 -0.362 0.000 1.143 58 L HN 0.285 nan 8.230 nan 0.000 0.452 59 P HA 0.057 nan 4.420 nan 0.000 0.258 59 P C -1.397 175.869 177.300 -0.057 0.000 1.563 59 P CA 0.266 63.132 63.100 -0.389 0.000 1.241 59 P CB -0.252 31.270 31.700 -0.295 0.000 1.811 60 V N 1.354 121.266 119.914 -0.003 0.000 2.777 60 V HA 0.667 4.939 4.120 0.254 0.000 0.306 60 V C -0.166 176.037 176.094 0.181 0.000 1.112 60 V CA -1.206 61.139 62.300 0.074 0.000 0.917 60 V CB 2.102 33.806 31.823 -0.198 0.000 1.018 60 V HN 0.379 nan 8.190 nan 0.000 0.426 61 A N 5.460 128.411 122.820 0.218 0.000 2.394 61 A HA 0.787 5.260 4.320 0.254 0.000 0.333 61 A C -0.708 176.931 177.584 0.093 0.000 1.397 61 A CA -0.417 51.725 52.037 0.174 0.000 0.884 61 A CB 0.189 19.259 19.000 0.116 0.000 1.147 61 A HN 0.622 nan 8.150 nan 0.000 0.505 62 L N 1.979 123.239 121.223 0.061 0.000 2.375 62 L HA 0.428 4.920 4.340 0.254 0.000 0.271 62 L C 1.234 178.148 176.870 0.074 0.000 1.107 62 L CA 0.432 55.310 54.840 0.063 0.000 0.806 62 L CB 0.783 42.850 42.059 0.014 0.000 1.146 62 L HN 0.951 nan 8.230 nan 0.000 0.447 63 E N 0.528 120.789 120.200 0.101 0.000 2.603 63 E HA 0.227 4.729 4.350 0.254 0.000 0.224 63 E C 0.358 177.010 176.600 0.087 0.000 0.896 63 E CA -0.416 56.031 56.400 0.078 0.000 1.224 63 E CB 0.986 30.723 29.700 0.061 0.000 1.206 63 E HN 0.503 nan 8.360 nan 0.000 0.576 64 R N 0.048 120.638 120.500 0.150 0.000 2.668 64 R HA 0.631 5.123 4.340 0.254 0.000 0.272 64 R C -1.569 174.921 176.300 0.316 0.000 1.019 64 R CA -0.541 55.667 56.100 0.179 0.000 0.894 64 R CB 2.229 32.582 30.300 0.088 0.000 1.228 64 R HN 0.143 nan 8.270 nan 0.000 0.460 65 G N 2.233 111.179 108.800 0.243 0.000 2.731 65 G HA2 0.529 4.641 3.960 0.254 0.000 0.298 65 G HA3 0.529 4.641 3.960 0.254 0.000 0.298 65 G C -1.861 173.235 174.900 0.327 0.000 1.424 65 G CA -0.393 44.803 45.100 0.161 0.000 1.029 65 G HN 0.372 nan 8.290 nan 0.000 0.518 66 K N 1.154 121.829 120.400 0.458 0.000 2.615 66 K HA 0.638 5.110 4.320 0.254 0.000 0.249 66 K C 0.766 177.574 176.600 0.346 0.000 0.977 66 K CA 0.809 57.343 56.287 0.412 0.000 0.833 66 K CB 1.346 34.114 32.500 0.446 0.000 1.208 66 K HN 1.749 nan 8.250 nan 0.000 0.443 67 G N 3.633 112.596 108.800 0.272 0.000 2.602 67 G HA2 -0.371 3.741 3.960 0.254 0.000 0.310 67 G HA3 -0.371 3.741 3.960 0.254 0.000 0.310 67 G C 0.802 175.791 174.900 0.148 0.000 1.183 67 G CA 0.648 45.857 45.100 0.181 0.000 0.979 67 G HN 1.019 nan 8.290 nan 0.000 0.545 68 I N -1.792 118.749 120.570 -0.047 0.000 3.793 68 I HA 0.538 4.861 4.170 0.254 0.000 0.315 68 I C 0.471 176.397 176.117 -0.320 0.000 1.275 68 I CA -0.326 60.874 61.300 -0.167 0.000 1.214 68 I CB -0.003 37.830 38.000 -0.278 0.000 1.018 68 I HN 0.229 nan 8.210 nan 0.000 0.439 69 Y N 1.675 121.932 120.300 -0.072 0.000 2.419 69 Y HA 0.769 5.471 4.550 0.252 0.000 0.328 69 Y C -0.228 175.351 175.900 -0.535 0.000 1.162 69 Y CA -1.117 56.720 58.100 -0.439 0.000 1.174 69 Y CB 1.497 39.458 38.460 -0.832 0.000 1.228 69 Y HN -0.091 nan 8.280 nan 0.000 0.473 70 L N 2.164 123.127 121.223 -0.433 0.000 2.431 70 L HA 0.436 4.928 4.340 0.254 0.000 0.266 70 L C -1.314 175.405 176.870 -0.253 0.000 0.978 70 L CA -0.673 54.008 54.840 -0.264 0.000 0.822 70 L CB 2.038 44.007 42.059 -0.149 0.000 1.310 70 L HN 0.546 nan 8.230 nan 0.000 0.409 71 W N 1.881 123.238 121.300 0.096 0.000 2.632 71 W HA 0.281 5.090 4.660 0.249 0.000 0.328 71 W C -0.325 176.269 176.519 0.124 0.000 1.044 71 W CA -0.698 56.716 57.345 0.115 0.000 1.225 71 W CB 2.309 31.782 29.460 0.021 0.000 1.396 71 W HN 0.538 nan 8.180 nan 0.000 0.499 72 D N -0.600 120.030 120.400 0.383 0.000 2.469 72 D HA 0.149 4.941 4.640 0.254 0.000 0.278 72 D C 1.135 177.542 176.300 0.178 0.000 1.231 72 D CA -0.417 53.734 54.000 0.253 0.000 1.075 72 D CB -0.102 40.866 40.800 0.279 0.000 1.121 72 D HN 0.114 nan 8.370 nan 0.000 0.571 73 V N -3.009 116.971 119.914 0.109 0.000 2.871 73 V HA 0.002 4.275 4.120 0.254 0.000 0.256 73 V C 1.456 177.580 176.094 0.050 0.000 1.082 73 V CA 1.210 63.546 62.300 0.059 0.000 1.105 73 V CB -1.091 30.741 31.823 0.015 0.000 0.713 73 V HN 0.367 nan 8.190 nan 0.000 0.473 74 E N 1.146 121.386 120.200 0.067 0.000 2.494 74 E HA 0.317 4.820 4.350 0.254 0.000 0.193 74 E C 1.774 178.408 176.600 0.057 0.000 1.074 74 E CA 0.804 57.234 56.400 0.049 0.000 0.867 74 E CB -0.163 29.567 29.700 0.051 0.000 0.924 74 E HN 0.811 nan 8.360 nan 0.000 0.502 75 G N 0.875 109.730 108.800 0.091 0.000 2.205 75 G HA2 -0.389 3.724 3.960 0.254 0.000 0.261 75 G HA3 -0.389 3.724 3.960 0.254 0.000 0.261 75 G C 0.376 175.368 174.900 0.154 0.000 0.980 75 G CA 0.222 45.386 45.100 0.106 0.000 0.632 75 G HN 0.270 nan 8.290 nan 0.000 0.533 76 R N 0.521 121.072 120.500 0.085 0.000 2.679 76 R HA 0.452 4.944 4.340 0.254 0.000 0.268 76 R C 0.491 176.685 176.300 -0.176 0.000 1.044 76 R CA 0.369 56.419 56.100 -0.082 0.000 1.105 76 R CB 0.530 30.709 30.300 -0.201 0.000 0.989 76 R HN 0.314 nan 8.270 nan 0.000 0.447 77 K N 2.118 122.257 120.400 -0.435 0.000 2.164 77 K HA 0.305 4.777 4.320 0.254 0.000 0.258 77 K C -1.487 174.652 176.600 -0.768 0.000 0.951 77 K CA -0.502 55.375 56.287 -0.683 0.000 0.844 77 K CB 0.863 32.956 32.500 -0.677 0.000 1.099 77 K HN 0.381 nan 8.250 nan 0.000 0.435 78 Y N 1.873 121.932 120.300 -0.402 0.000 2.512 78 Y HA 0.383 5.085 4.550 0.254 0.000 0.348 78 Y C -0.694 175.132 175.900 -0.124 0.000 0.990 78 Y CA -0.932 57.056 58.100 -0.187 0.000 1.033 78 Y CB 1.154 39.555 38.460 -0.097 0.000 1.259 78 Y HN 0.382 nan 8.280 nan 0.000 0.461 79 F N 1.619 121.685 119.950 0.194 0.000 2.427 79 F HA 0.160 4.839 4.527 0.254 0.000 0.352 79 F C 0.447 176.372 175.800 0.209 0.000 1.100 79 F CA -0.453 57.637 58.000 0.151 0.000 1.191 79 F CB 0.554 39.627 39.000 0.123 0.000 1.128 79 F HN 0.402 nan 8.300 nan 0.000 0.533 80 D N 3.642 124.248 120.400 0.343 0.000 2.365 80 D HA 0.098 4.891 4.640 0.254 0.000 0.237 80 D C -0.292 176.230 176.300 0.370 0.000 1.190 80 D CA 0.065 54.230 54.000 0.274 0.000 0.867 80 D CB -0.000 40.920 40.800 0.201 0.000 1.050 80 D HN 0.260 nan 8.370 nan 0.000 0.491 81 F N 3.459 123.462 119.950 0.089 0.000 2.684 81 F HA 0.232 4.912 4.527 0.254 0.000 0.298 81 F C 1.127 176.956 175.800 0.048 0.000 1.120 81 F CA -0.288 57.777 58.000 0.108 0.000 1.332 81 F CB 0.312 39.446 39.000 0.223 0.000 0.986 81 F HN 0.376 nan 8.300 nan 0.000 0.524 82 L N -1.115 120.145 121.223 0.062 0.000 2.653 82 L HA 0.264 4.757 4.340 0.254 0.000 0.230 82 L C 1.289 178.091 176.870 -0.114 0.000 1.055 82 L CA 0.781 55.572 54.840 -0.081 0.000 0.880 82 L CB 0.068 42.006 42.059 -0.202 0.000 1.195 82 L HN -0.061 nan 8.230 nan 0.000 0.492 83 S N 0.191 115.850 115.700 -0.068 0.000 3.587 83 S HA -0.241 4.382 4.470 0.254 0.000 0.337 83 S C 0.728 175.270 174.600 -0.096 0.000 1.119 83 S CA 0.822 58.973 58.200 -0.081 0.000 0.976 83 S CB -2.058 61.089 63.200 -0.088 0.000 0.922 83 S HN 0.598 nan 8.310 nan 0.000 0.503 84 S N -1.110 114.505 115.700 -0.142 0.000 3.635 84 S HA -0.248 4.374 4.470 0.254 0.000 0.328 84 S C 0.156 174.741 174.600 -0.025 0.000 1.135 84 S CA 1.044 59.164 58.200 -0.134 0.000 0.942 84 S CB -1.362 61.822 63.200 -0.026 0.000 0.930 84 S HN 1.216 nan 8.310 nan 0.000 0.512 85 Y N -1.654 118.644 120.300 -0.003 0.000 4.032 85 Y HA -0.259 4.442 4.550 0.251 0.000 0.230 85 Y C 1.024 176.927 175.900 0.005 0.000 1.202 85 Y CA 0.981 59.077 58.100 -0.007 0.000 1.878 85 Y CB -2.290 36.167 38.460 -0.005 0.000 1.586 85 Y HN 0.616 nan 8.280 nan 0.000 0.673 86 S N -3.410 112.346 115.700 0.093 0.000 3.305 86 S HA -0.171 4.452 4.470 0.254 0.000 0.279 86 S C 1.301 175.936 174.600 0.059 0.000 1.292 86 S CA 1.010 59.247 58.200 0.061 0.000 0.914 86 S CB -1.373 61.877 63.200 0.082 0.000 1.125 86 S HN 1.172 nan 8.310 nan 0.000 0.668 87 A N 0.296 123.147 122.820 0.051 0.000 2.095 87 A HA 0.444 4.916 4.320 0.254 0.000 0.212 87 A C 1.181 178.763 177.584 -0.004 0.000 1.162 87 A CA 1.079 53.144 52.037 0.047 0.000 0.753 87 A CB 0.085 19.125 19.000 0.067 0.000 0.840 87 A HN 1.382 nan 8.150 nan 0.000 0.468 88 V N -2.137 117.735 119.914 -0.070 0.000 2.412 88 V HA 0.351 4.623 4.120 0.254 0.000 0.270 88 V C 0.220 176.247 176.094 -0.111 0.000 1.169 88 V CA -0.591 61.625 62.300 -0.141 0.000 1.319 88 V CB -0.570 31.018 31.823 -0.390 0.000 1.467 88 V HN 0.197 nan 8.190 nan 0.000 0.535 89 N N 2.084 120.754 118.700 -0.050 0.000 2.244 89 N HA -0.123 4.770 4.740 0.254 0.000 0.183 89 N C 1.477 176.963 175.510 -0.040 0.000 1.016 89 N CA 1.509 54.534 53.050 -0.041 0.000 0.866 89 N CB -0.148 38.330 38.487 -0.015 0.000 0.980 89 N HN 0.726 nan 8.380 nan 0.000 0.430 90 Q N -0.041 119.741 119.800 -0.031 0.000 2.415 90 Q HA 0.338 4.830 4.340 0.254 0.000 0.206 90 Q C 0.535 176.584 176.000 0.082 0.000 0.946 90 Q CA 0.240 56.036 55.803 -0.012 0.000 0.951 90 Q CB 0.091 28.772 28.738 -0.095 0.000 1.026 90 Q HN 0.317 nan 8.270 nan 0.000 0.510 91 G N 0.185 108.993 108.800 0.013 0.000 2.733 91 G HA2 -0.209 3.903 3.960 0.254 0.000 0.686 91 G HA3 -0.209 3.903 3.960 0.254 0.000 0.686 91 G C -1.043 173.876 174.900 0.032 0.000 1.373 91 G CA -0.921 44.199 45.100 0.034 0.000 0.838 91 G HN 0.303 nan 8.290 nan 0.000 0.588 92 H N -0.585 118.545 119.070 0.101 0.000 2.815 92 H HA 0.200 4.905 4.556 0.249 0.000 0.350 92 H C 1.622 177.031 175.328 0.134 0.000 1.080 92 H CA 1.044 57.161 56.048 0.115 0.000 1.433 92 H CB 0.435 30.270 29.762 0.122 0.000 1.432 92 H HN 1.231 nan 8.280 nan 0.000 0.592 93 C N 2.930 122.372 119.300 0.237 0.000 3.744 93 C HA -0.198 4.415 4.460 0.254 0.000 0.290 93 C C 1.179 176.269 174.990 0.166 0.000 1.385 93 C CA 0.228 59.355 59.018 0.182 0.000 2.099 93 C CB -3.050 24.787 27.740 0.161 0.000 1.359 93 C HN 0.763 nan 8.230 nan 0.000 0.629 94 H N 2.830 121.955 119.070 0.091 0.000 3.107 94 H HA 0.041 4.746 4.556 0.248 0.000 0.301 94 H C -0.523 174.845 175.328 0.068 0.000 0.981 94 H CA -0.227 55.867 56.048 0.076 0.000 1.443 94 H CB 1.079 30.878 29.762 0.061 0.000 1.479 94 H HN 0.307 nan 8.280 nan 0.000 0.564 95 P HA -0.233 nan 4.420 nan 0.000 0.217 95 P C 1.369 178.733 177.300 0.108 0.000 1.151 95 P CA 1.582 64.678 63.100 -0.006 0.000 0.849 95 P CB 0.301 31.946 31.700 -0.092 0.000 0.787 96 K N -0.197 120.357 120.400 0.256 0.000 2.155 96 K HA -0.056 4.417 4.320 0.254 0.000 0.203 96 K C 2.246 178.950 176.600 0.174 0.000 1.052 96 K CA 0.900 57.324 56.287 0.228 0.000 0.948 96 K CB -0.313 32.351 32.500 0.273 0.000 0.728 96 K HN 0.100 nan 8.250 nan 0.000 0.448 97 I N 0.308 121.009 120.570 0.219 0.000 2.333 97 I HA -0.192 4.130 4.170 0.254 0.000 0.246 97 I C 2.129 178.310 176.117 0.107 0.000 1.106 97 I CA 0.444 61.819 61.300 0.125 0.000 1.411 97 I CB -0.089 37.980 38.000 0.114 0.000 1.082 97 I HN -0.080 nan 8.210 nan 0.000 0.420 98 V N 1.717 121.703 119.914 0.121 0.000 2.332 98 V HA -0.272 4.000 4.120 0.254 0.000 0.248 98 V C 2.169 178.305 176.094 0.070 0.000 1.055 98 V CA 1.967 64.322 62.300 0.093 0.000 1.038 98 V CB -0.836 31.040 31.823 0.088 0.000 0.651 98 V HN 0.468 nan 8.190 nan 0.000 0.450 99 N N 0.600 119.340 118.700 0.067 0.000 2.244 99 N HA -0.091 4.802 4.740 0.254 0.000 0.183 99 N C 1.857 177.391 175.510 0.040 0.000 1.016 99 N CA 1.526 54.604 53.050 0.048 0.000 0.866 99 N CB -0.487 38.027 38.487 0.044 0.000 0.980 99 N HN 0.504 nan 8.380 nan 0.000 0.430 100 A N 0.969 123.815 122.820 0.042 0.000 1.933 100 A HA -0.077 4.395 4.320 0.254 0.000 0.218 100 A C 2.204 179.798 177.584 0.017 0.000 1.175 100 A CA 0.882 52.933 52.037 0.023 0.000 0.628 100 A CB -0.576 18.436 19.000 0.019 0.000 0.814 100 A HN 0.203 nan 8.150 nan 0.000 0.444 101 L N -0.172 121.070 121.223 0.032 0.000 2.005 101 L HA -0.073 4.419 4.340 0.254 0.000 0.207 101 L C 2.202 179.093 176.870 0.035 0.000 1.072 101 L CA 2.174 57.035 54.840 0.034 0.000 0.744 101 L CB -0.624 41.475 42.059 0.066 0.000 0.895 101 L HN 0.323 nan 8.230 nan 0.000 0.433 102 K N -1.156 119.267 120.400 0.039 0.000 2.103 102 K HA -0.177 4.295 4.320 0.254 0.000 0.207 102 K C 2.330 178.945 176.600 0.025 0.000 1.048 102 K CA 1.524 57.832 56.287 0.034 0.000 0.930 102 K CB -0.315 32.205 32.500 0.033 0.000 0.716 102 K HN 0.381 nan 8.250 nan 0.000 0.444 103 S N 0.508 116.220 115.700 0.020 0.000 2.406 103 S HA -0.161 4.462 4.470 0.254 0.000 0.228 103 S C 1.999 176.605 174.600 0.009 0.000 1.020 103 S CA 1.247 59.455 58.200 0.014 0.000 0.965 103 S CB 0.048 63.254 63.200 0.011 0.000 0.798 103 S HN 0.222 nan 8.310 nan 0.000 0.488 104 Q N 0.786 120.589 119.800 0.006 0.000 2.302 104 Q HA 0.065 4.557 4.340 0.254 0.000 0.202 104 Q C 1.927 177.932 176.000 0.009 0.000 0.936 104 Q CA 1.229 57.032 55.803 -0.001 0.000 0.886 104 Q CB -0.301 28.424 28.738 -0.020 0.000 0.986 104 Q HN 0.526 nan 8.270 nan 0.000 0.487 105 V N -0.853 119.074 119.914 0.021 0.000 2.380 105 V HA -0.232 4.040 4.120 0.254 0.000 0.251 105 V C 1.353 177.464 176.094 0.029 0.000 1.063 105 V CA 2.251 64.571 62.300 0.034 0.000 1.055 105 V CB -0.754 31.097 31.823 0.046 0.000 0.657 105 V HN 0.231 nan 8.190 nan 0.000 0.455 106 D N 0.057 120.471 120.400 0.023 0.000 2.312 106 D HA -0.035 4.758 4.640 0.254 0.000 0.211 106 D C 2.086 178.395 176.300 0.015 0.000 0.964 106 D CA 1.038 55.049 54.000 0.019 0.000 0.877 106 D CB 0.121 40.931 40.800 0.016 0.000 0.924 106 D HN 0.591 nan 8.370 nan 0.000 0.515 107 K N -0.282 120.126 120.400 0.013 0.000 2.102 107 K HA 0.254 4.727 4.320 0.254 0.000 0.206 107 K C 0.796 177.403 176.600 0.012 0.000 1.031 107 K CA 0.272 56.565 56.287 0.010 0.000 0.962 107 K CB 1.270 33.774 32.500 0.007 0.000 0.811 107 K HN -0.027 nan 8.250 nan 0.000 0.453 108 L N 0.676 121.907 121.223 0.013 0.000 2.643 108 L HA 0.081 4.573 4.340 0.254 0.000 0.257 108 L C -0.071 176.808 176.870 0.014 0.000 0.922 108 L CA -0.048 54.801 54.840 0.016 0.000 0.909 108 L CB 2.275 44.343 42.059 0.015 0.000 1.424 108 L HN 0.312 nan 8.230 nan 0.000 0.422 109 T N 0.927 115.497 114.554 0.026 0.000 2.964 109 T HA 0.314 4.816 4.350 0.254 0.000 0.249 109 T C -0.227 174.491 174.700 0.031 0.000 1.000 109 T CA -0.039 62.082 62.100 0.035 0.000 0.992 109 T CB 0.771 69.688 68.868 0.082 0.000 1.087 109 T HN 0.255 nan 8.240 nan 0.000 0.489 110 L N 1.745 122.976 121.223 0.014 0.000 2.676 110 L HA 0.555 5.048 4.340 0.254 0.000 0.262 110 L C 0.495 177.357 176.870 -0.013 0.000 0.932 110 L CA 0.367 55.188 54.840 -0.031 0.000 0.932 110 L CB 1.891 43.885 42.059 -0.109 0.000 1.355 110 L HN 0.238 nan 8.230 nan 0.000 0.421 111 T N -0.287 114.272 114.554 0.008 0.000 2.955 111 T HA 0.435 4.937 4.350 0.254 0.000 0.251 111 T C 0.586 175.311 174.700 0.041 0.000 1.002 111 T CA 0.439 62.596 62.100 0.094 0.000 0.970 111 T CB 0.076 69.047 68.868 0.173 0.000 1.091 111 T HN 1.036 nan 8.240 nan 0.000 0.495 112 S N 0.443 116.105 115.700 -0.064 0.000 3.998 112 S HA -0.141 4.482 4.470 0.254 0.000 0.668 112 S C 0.109 174.622 174.600 -0.146 0.000 1.288 112 S CA -0.194 57.921 58.200 -0.142 0.000 1.411 112 S CB -0.718 62.364 63.200 -0.196 0.000 0.368 112 S HN 0.631 nan 8.310 nan 0.000 1.206 113 R N 0.914 121.307 120.500 -0.179 0.000 2.391 113 R HA 0.285 4.777 4.340 0.254 0.000 0.249 113 R C 1.734 177.855 176.300 -0.298 0.000 0.957 113 R CA 0.618 56.601 56.100 -0.194 0.000 1.093 113 R CB -0.323 29.895 30.300 -0.137 0.000 1.156 113 R HN 0.563 nan 8.270 nan 0.000 0.526 114 A N 0.418 122.983 122.820 -0.426 0.000 2.119 114 A HA 0.103 4.576 4.320 0.254 0.000 0.216 114 A C 0.090 177.236 177.584 -0.731 0.000 1.152 114 A CA 0.803 52.468 52.037 -0.619 0.000 0.708 114 A CB 0.176 18.675 19.000 -0.835 0.000 0.805 114 A HN 0.096 nan 8.150 nan 0.000 0.460 115 F N -3.440 116.435 119.950 -0.125 0.000 2.629 115 F HA 0.600 5.277 4.527 0.250 0.000 0.316 115 F C -0.517 175.220 175.800 -0.105 0.000 1.081 115 F CA -1.935 56.018 58.000 -0.078 0.000 0.954 115 F CB 0.611 39.612 39.000 0.001 0.000 1.337 115 F HN -0.003 nan 8.300 nan 0.000 0.474 116 Y N 0.717 121.144 120.300 0.210 0.000 2.335 116 Y HA 0.423 5.125 4.550 0.252 0.000 0.323 116 Y C 0.208 176.168 175.900 0.100 0.000 1.224 116 Y CA -0.499 57.671 58.100 0.116 0.000 1.241 116 Y CB 1.136 39.646 38.460 0.084 0.000 1.235 116 Y HN 0.647 nan 8.280 nan 0.000 0.492 117 N N -1.099 117.751 118.700 0.251 0.000 2.453 117 N HA 0.249 5.141 4.740 0.254 0.000 0.290 117 N C -0.427 175.158 175.510 0.125 0.000 1.250 117 N CA -0.875 52.263 53.050 0.147 0.000 0.815 117 N CB 0.810 39.354 38.487 0.096 0.000 1.381 117 N HN 0.615 nan 8.380 nan 0.000 0.510 118 N N -0.785 117.961 118.700 0.076 0.000 2.416 118 N HA -0.068 4.824 4.740 0.254 0.000 0.177 118 N C 0.439 175.983 175.510 0.056 0.000 1.036 118 N CA 0.252 53.335 53.050 0.055 0.000 0.901 118 N CB 0.111 38.617 38.487 0.031 0.000 0.976 118 N HN 0.251 nan 8.380 nan 0.000 0.444 119 V N 0.272 120.220 119.914 0.056 0.000 2.649 119 V HA -0.034 4.239 4.120 0.254 0.000 0.248 119 V C 2.249 178.399 176.094 0.093 0.000 1.054 119 V CA 0.520 62.852 62.300 0.053 0.000 1.073 119 V CB -0.578 31.255 31.823 0.017 0.000 0.699 119 V HN 0.246 nan 8.190 nan 0.000 0.463 120 L N 2.206 123.494 121.223 0.107 0.000 2.013 120 L HA -0.082 4.410 4.340 0.254 0.000 0.212 120 L C 2.354 179.346 176.870 0.204 0.000 1.073 120 L CA 2.503 57.437 54.840 0.158 0.000 0.753 120 L CB -1.384 40.761 42.059 0.143 0.000 0.890 120 L HN 0.288 nan 8.230 nan 0.000 0.432 121 G N -1.515 107.379 108.800 0.157 0.000 2.422 121 G HA2 -0.264 3.848 3.960 0.254 0.000 0.218 121 G HA3 -0.264 3.848 3.960 0.254 0.000 0.218 121 G C 1.509 176.481 174.900 0.120 0.000 1.146 121 G CA 0.771 45.949 45.100 0.130 0.000 0.769 121 G HN 0.520 nan 8.290 nan 0.000 0.547 122 E N -0.790 119.482 120.200 0.121 0.000 2.051 122 E HA -0.148 4.355 4.350 0.254 0.000 0.192 122 E C 2.066 178.764 176.600 0.164 0.000 0.991 122 E CA 0.985 57.451 56.400 0.111 0.000 0.799 122 E CB -0.249 29.499 29.700 0.080 0.000 0.748 122 E HN 0.580 nan 8.360 nan 0.000 0.449 123 Y N 1.886 122.231 120.300 0.074 0.000 2.181 123 Y HA -0.195 4.517 4.550 0.270 0.000 0.288 123 Y C 1.837 177.828 175.900 0.152 0.000 1.146 123 Y CA 1.784 59.953 58.100 0.115 0.000 1.164 123 Y CB -0.056 38.451 38.460 0.079 0.000 0.982 123 Y HN -0.004 nan 8.280 nan 0.000 0.515 124 E N 0.071 120.289 120.200 0.031 0.000 2.077 124 E HA -0.278 4.224 4.350 0.254 0.000 0.193 124 E C 2.141 178.704 176.600 -0.063 0.000 0.989 124 E CA 1.458 57.813 56.400 -0.073 0.000 0.800 124 E CB -0.230 29.515 29.700 0.076 0.000 0.746 124 E HN 0.686 nan 8.360 nan 0.000 0.452 125 E N 0.141 120.350 120.200 0.016 0.000 2.077 125 E HA -0.233 4.269 4.350 0.254 0.000 0.193 125 E C 1.946 178.552 176.600 0.012 0.000 0.989 125 E CA 0.880 57.293 56.400 0.021 0.000 0.800 125 E CB -0.135 29.594 29.700 0.048 0.000 0.746 125 E HN 0.282 nan 8.360 nan 0.000 0.452 126 Y N 0.899 121.136 120.300 -0.105 0.000 2.133 126 Y HA -0.148 4.556 4.550 0.256 0.000 0.287 126 Y C 2.109 177.901 175.900 -0.180 0.000 1.134 126 Y CA 1.824 59.852 58.100 -0.121 0.000 1.133 126 Y CB -0.283 38.131 38.460 -0.077 0.000 0.987 126 Y HN 0.096 nan 8.280 nan 0.000 0.502 127 I N -0.276 120.142 120.570 -0.254 0.000 2.315 127 I HA -0.296 4.026 4.170 0.254 0.000 0.248 127 I C 2.296 178.337 176.117 -0.126 0.000 1.117 127 I CA 1.976 63.114 61.300 -0.271 0.000 1.404 127 I CB -0.382 37.400 38.000 -0.363 0.000 1.071 127 I HN 0.516 nan 8.210 nan 0.000 0.419 128 T N -1.676 112.812 114.554 -0.111 0.000 2.777 128 T HA -0.191 4.311 4.350 0.254 0.000 0.266 128 T C 1.860 176.523 174.700 -0.062 0.000 1.040 128 T CA 1.075 63.167 62.100 -0.014 0.000 1.141 128 T CB -0.401 68.474 68.868 0.012 0.000 0.868 128 T HN 0.319 nan 8.240 nan 0.000 0.444 129 K N 0.688 120.999 120.400 -0.150 0.000 2.155 129 K HA 0.212 4.684 4.320 0.254 0.000 0.203 129 K C 2.338 178.740 176.600 -0.330 0.000 1.052 129 K CA 0.616 56.788 56.287 -0.192 0.000 0.948 129 K CB -0.326 32.074 32.500 -0.166 0.000 0.728 129 K HN 0.285 nan 8.250 nan 0.000 0.448 130 L N -0.086 120.825 121.223 -0.519 0.000 2.056 130 L HA -0.130 4.362 4.340 0.254 0.000 0.207 130 L C 1.419 177.737 176.870 -0.919 0.000 1.078 130 L CA 1.537 55.865 54.840 -0.852 0.000 0.749 130 L CB 0.025 41.356 42.059 -1.214 0.000 0.901 130 L HN 0.128 nan 8.230 nan 0.000 0.433 131 F N -1.227 118.515 119.950 -0.346 0.000 2.721 131 F HA 0.171 4.849 4.527 0.251 0.000 0.301 131 F C 1.149 176.825 175.800 -0.206 0.000 1.096 131 F CA -0.087 57.784 58.000 -0.216 0.000 1.308 131 F CB -0.135 38.836 39.000 -0.050 0.000 1.086 131 F HN 0.124 nan 8.300 nan 0.000 0.587 132 N N 0.672 119.306 118.700 -0.109 0.000 2.771 132 N HA -0.241 4.652 4.740 0.254 0.000 0.249 132 N C -1.409 173.865 175.510 -0.394 0.000 1.069 132 N CA 0.148 53.060 53.050 -0.231 0.000 0.688 132 N CB -1.110 37.201 38.487 -0.293 0.000 0.928 132 N HN 0.267 nan 8.380 nan 0.000 0.551 133 Y N -0.841 119.408 120.300 -0.085 0.000 2.545 133 Y HA 0.366 5.069 4.550 0.254 0.000 0.348 133 Y C 1.395 177.264 175.900 -0.053 0.000 1.002 133 Y CA -0.834 57.182 58.100 -0.140 0.000 1.039 133 Y CB 0.833 39.218 38.460 -0.126 0.000 1.271 133 Y HN 0.089 nan 8.280 nan 0.000 0.467 134 H N 0.490 119.632 119.070 0.120 0.000 2.321 134 H HA 0.031 4.739 4.556 0.253 0.000 0.300 134 H C -0.202 175.155 175.328 0.048 0.000 1.087 134 H CA 1.237 57.318 56.048 0.055 0.000 1.319 134 H CB 0.201 29.989 29.762 0.044 0.000 1.379 134 H HN 0.453 nan 8.280 nan 0.000 0.501 135 K N -0.464 120.044 120.400 0.180 0.000 2.466 135 K HA 0.540 5.012 4.320 0.254 0.000 0.260 135 K C -1.304 175.312 176.600 0.027 0.000 1.011 135 K CA -0.813 55.529 56.287 0.093 0.000 0.871 135 K CB 3.711 36.267 32.500 0.092 0.000 1.404 135 K HN -0.113 nan 8.250 nan 0.000 0.450 136 V N 2.168 122.094 119.914 0.020 0.000 2.789 136 V HA 0.508 4.780 4.120 0.254 0.000 0.311 136 V C -1.922 174.200 176.094 0.047 0.000 1.073 136 V CA -0.915 61.386 62.300 0.001 0.000 0.921 136 V CB 1.857 33.671 31.823 -0.015 0.000 1.009 136 V HN 0.524 nan 8.190 nan 0.000 0.426 137 L N 9.319 130.568 121.223 0.043 0.000 2.316 137 L HA 0.766 5.258 4.340 0.254 0.000 0.280 137 L C -2.690 174.246 176.870 0.109 0.000 1.006 137 L CA -2.424 52.465 54.840 0.081 0.000 0.836 137 L CB 1.690 43.788 42.059 0.064 0.000 1.221 137 L HN 0.533 nan 8.230 nan 0.000 0.418 138 P HA 0.371 nan 4.420 nan 0.000 0.286 138 P C -0.957 176.416 177.300 0.121 0.000 1.269 138 P CA -0.398 62.793 63.100 0.152 0.000 0.787 138 P CB 1.760 33.563 31.700 0.171 0.000 0.920 139 M N 2.508 122.178 119.600 0.117 0.000 2.812 139 M HA 0.330 4.962 4.480 0.254 0.000 0.285 139 M C 1.198 177.564 176.300 0.110 0.000 1.216 139 M CA -0.820 54.547 55.300 0.111 0.000 0.749 139 M CB 1.020 33.693 32.600 0.122 0.000 1.756 139 M HN 0.224 nan 8.290 nan 0.000 0.439 140 N N -0.175 118.587 118.700 0.103 0.000 2.607 140 N HA 0.072 4.964 4.740 0.254 0.000 0.207 140 N C 0.384 175.940 175.510 0.078 0.000 1.040 140 N CA 0.734 53.844 53.050 0.100 0.000 0.947 140 N CB 0.185 38.718 38.487 0.077 0.000 1.293 140 N HN 0.778 nan 8.380 nan 0.000 0.446 141 T N -2.180 112.411 114.554 0.063 0.000 2.936 141 T HA 0.518 5.020 4.350 0.254 0.000 0.282 141 T C 1.389 176.134 174.700 0.076 0.000 1.003 141 T CA -0.439 61.696 62.100 0.059 0.000 1.005 141 T CB 1.776 70.667 68.868 0.038 0.000 1.097 141 T HN 0.122 nan 8.240 nan 0.000 0.532 142 G N 0.055 108.903 108.800 0.080 0.000 2.421 142 G HA2 -0.157 3.956 3.960 0.254 0.000 0.216 142 G HA3 -0.157 3.956 3.960 0.254 0.000 0.216 142 G C 1.522 176.488 174.900 0.111 0.000 1.171 142 G CA 1.078 46.233 45.100 0.091 0.000 0.775 142 G HN 0.907 nan 8.290 nan 0.000 0.543 143 V N -0.203 119.766 119.914 0.091 0.000 2.392 143 V HA -0.198 4.074 4.120 0.254 0.000 0.249 143 V C 2.367 178.574 176.094 0.189 0.000 1.059 143 V CA 2.277 64.657 62.300 0.133 0.000 1.051 143 V CB -0.956 30.860 31.823 -0.011 0.000 0.658 143 V HN 0.450 nan 8.190 nan 0.000 0.455 144 E N 1.219 121.496 120.200 0.128 0.000 2.153 144 E HA -0.149 4.354 4.350 0.254 0.000 0.194 144 E C 2.357 179.050 176.600 0.154 0.000 0.988 144 E CA 1.338 57.824 56.400 0.144 0.000 0.811 144 E CB -0.356 29.410 29.700 0.111 0.000 0.746 144 E HN 0.707 nan 8.360 nan 0.000 0.466 145 A N 1.152 124.042 122.820 0.117 0.000 1.897 145 A HA -0.043 4.430 4.320 0.254 0.000 0.215 145 A C 2.423 180.026 177.584 0.032 0.000 1.181 145 A CA 1.495 53.571 52.037 0.066 0.000 0.620 145 A CB -0.928 18.093 19.000 0.035 0.000 0.821 145 A HN 0.348 nan 8.150 nan 0.000 0.443 146 G N -0.383 108.470 108.800 0.088 0.000 2.402 146 G HA2 -0.180 3.932 3.960 0.254 0.000 0.216 146 G HA3 -0.180 3.932 3.960 0.254 0.000 0.216 146 G C 1.391 176.293 174.900 0.003 0.000 1.162 146 G CA 0.882 45.959 45.100 -0.039 0.000 0.777 146 G HN 0.524 nan 8.290 nan 0.000 0.539 147 E N 0.406 120.784 120.200 0.296 0.000 2.110 147 E HA -0.109 4.394 4.350 0.254 0.000 0.193 147 E C 2.736 179.403 176.600 0.111 0.000 0.988 147 E CA 1.465 58.039 56.400 0.290 0.000 0.804 147 E CB -0.511 29.366 29.700 0.294 0.000 0.745 147 E HN 0.341 nan 8.360 nan 0.000 0.458 148 T N 1.325 115.909 114.554 0.050 0.000 2.708 148 T HA -0.123 4.379 4.350 0.254 0.000 0.266 148 T C 2.013 176.625 174.700 -0.147 0.000 1.037 148 T CA 1.488 63.511 62.100 -0.128 0.000 1.146 148 T CB -0.201 68.633 68.868 -0.057 0.000 0.865 148 T HN 0.272 nan 8.240 nan 0.000 0.435 149 A N 0.472 123.215 122.820 -0.127 0.000 1.933 149 A HA -0.105 4.368 4.320 0.254 0.000 0.218 149 A C 2.691 180.187 177.584 -0.146 0.000 1.175 149 A CA 1.398 53.334 52.037 -0.170 0.000 0.628 149 A CB -1.257 17.604 19.000 -0.232 0.000 0.814 149 A HN 0.632 nan 8.150 nan 0.000 0.444 150 C N -0.554 118.679 119.300 -0.111 0.000 2.446 150 C HA -0.060 4.553 4.460 0.254 0.000 0.277 150 C C 2.698 177.716 174.990 0.046 0.000 1.275 150 C CA 1.234 60.244 59.018 -0.013 0.000 1.727 150 C CB -0.997 26.825 27.740 0.136 0.000 2.010 150 C HN 0.609 nan 8.230 nan 0.000 0.486 151 K N 0.201 120.616 120.400 0.025 0.000 2.057 151 K HA -0.124 4.349 4.320 0.254 0.000 0.207 151 K C 1.855 178.464 176.600 0.014 0.000 1.049 151 K CA 0.988 57.291 56.287 0.027 0.000 0.931 151 K CB -0.323 32.149 32.500 -0.047 0.000 0.714 151 K HN 0.244 nan 8.250 nan 0.000 0.440 152 L N 0.959 122.156 121.223 -0.042 0.000 2.056 152 L HA -0.099 4.394 4.340 0.254 0.000 0.207 152 L C 2.277 179.172 176.870 0.042 0.000 1.078 152 L CA 1.635 56.465 54.840 -0.017 0.000 0.749 152 L CB -0.998 41.012 42.059 -0.082 0.000 0.901 152 L HN 0.128 nan 8.230 nan 0.000 0.433 153 A N -1.089 121.730 122.820 -0.001 0.000 1.930 153 A HA -0.188 4.284 4.320 0.254 0.000 0.217 153 A C 2.460 180.097 177.584 0.089 0.000 1.175 153 A CA 1.402 53.457 52.037 0.029 0.000 0.627 153 A CB -0.367 18.597 19.000 -0.059 0.000 0.815 153 A HN 0.329 nan 8.150 nan 0.000 0.443 154 R N -0.606 119.921 120.500 0.046 0.000 2.066 154 R HA -0.085 4.408 4.340 0.254 0.000 0.232 154 R C 2.261 178.516 176.300 -0.075 0.000 1.131 154 R CA 1.671 57.740 56.100 -0.051 0.000 0.955 154 R CB -0.201 30.172 30.300 0.121 0.000 0.851 154 R HN 0.377 nan 8.270 nan 0.000 0.432 155 K N -0.227 120.252 120.400 0.131 0.000 2.032 155 K HA -0.207 4.266 4.320 0.254 0.000 0.209 155 K C 1.625 178.316 176.600 0.151 0.000 1.048 155 K CA 1.720 58.126 56.287 0.197 0.000 0.927 155 K CB -0.524 32.076 32.500 0.167 0.000 0.712 155 K HN 0.287 nan 8.250 nan 0.000 0.441 156 W N 0.508 121.793 121.300 -0.025 0.000 2.363 156 W HA -0.062 4.751 4.660 0.254 0.000 0.296 156 W C 1.813 178.292 176.519 -0.067 0.000 1.212 156 W CA 2.152 59.479 57.345 -0.030 0.000 1.260 156 W CB -0.713 28.725 29.460 -0.037 0.000 1.131 156 W HN 0.156 nan 8.180 nan 0.000 0.530 157 G N -0.310 108.502 108.800 0.020 0.000 2.446 157 G HA2 -0.359 3.754 3.960 0.254 0.000 0.217 157 G HA3 -0.359 3.754 3.960 0.254 0.000 0.217 157 G C 1.130 175.820 174.900 -0.351 0.000 1.168 157 G CA 1.472 46.426 45.100 -0.243 0.000 0.771 157 G HN 0.368 nan 8.290 nan 0.000 0.551 158 Y N 1.287 121.553 120.300 -0.057 0.000 2.206 158 Y HA -0.022 4.680 4.550 0.254 0.000 0.292 158 Y C 3.325 179.145 175.900 -0.133 0.000 1.123 158 Y CA 1.412 59.462 58.100 -0.083 0.000 1.142 158 Y CB -1.065 37.374 38.460 -0.035 0.000 1.006 158 Y HN 0.324 nan 8.280 nan 0.000 0.518 159 T N -3.409 111.151 114.554 0.010 0.000 2.937 159 T HA -0.010 4.493 4.350 0.254 0.000 0.260 159 T C 1.762 176.352 174.700 -0.183 0.000 1.051 159 T CA 1.324 63.391 62.100 -0.055 0.000 1.141 159 T CB -0.815 68.052 68.868 -0.003 0.000 0.879 159 T HN 0.079 nan 8.240 nan 0.000 0.459 160 V N 0.890 120.560 119.914 -0.406 0.000 2.599 160 V HA 0.260 4.532 4.120 0.254 0.000 0.237 160 V C 2.643 178.389 176.094 -0.580 0.000 1.081 160 V CA 0.893 62.869 62.300 -0.541 0.000 1.107 160 V CB -0.349 30.961 31.823 -0.855 0.000 0.808 160 V HN 0.325 nan 8.190 nan 0.000 0.486 161 K N 0.293 120.175 120.400 -0.864 0.000 2.283 161 K HA -0.007 4.465 4.320 0.254 0.000 0.202 161 K C 1.320 177.759 176.600 -0.268 0.000 1.048 161 K CA 1.056 57.003 56.287 -0.567 0.000 0.948 161 K CB -0.088 32.044 32.500 -0.613 0.000 0.742 161 K HN 0.609 nan 8.250 nan 0.000 0.458 162 G N 0.894 109.567 108.800 -0.213 0.000 2.132 162 G HA2 -0.231 3.881 3.960 0.254 0.000 0.228 162 G HA3 -0.231 3.881 3.960 0.254 0.000 0.228 162 G C 0.066 174.948 174.900 -0.029 0.000 1.000 162 G CA 0.112 45.155 45.100 -0.094 0.000 0.693 162 G HN 0.253 nan 8.290 nan 0.000 0.515 163 I N 0.666 121.234 120.570 -0.004 0.000 2.754 163 I HA 0.115 4.438 4.170 0.254 0.000 0.285 163 I C 1.230 177.457 176.117 0.182 0.000 1.166 163 I CA -0.084 61.262 61.300 0.076 0.000 1.417 163 I CB 0.864 38.886 38.000 0.036 0.000 1.382 163 I HN 0.308 nan 8.210 nan 0.000 0.588 164 Q N 4.743 124.610 119.800 0.112 0.000 2.337 164 Q HA 0.019 4.511 4.340 0.254 0.000 0.270 164 Q C -0.303 175.682 176.000 -0.025 0.000 1.002 164 Q CA -0.492 55.327 55.803 0.026 0.000 0.888 164 Q CB 0.677 29.416 28.738 0.001 0.000 1.222 164 Q HN 0.283 nan 8.270 nan 0.000 0.400 165 K N 3.406 123.596 120.400 -0.350 0.000 2.440 165 K HA -0.166 4.306 4.320 0.254 0.000 0.275 165 K C -1.205 174.971 176.600 -0.707 0.000 1.082 165 K CA 0.817 56.521 56.287 -0.970 0.000 1.135 165 K CB -0.203 31.619 32.500 -1.130 0.000 0.864 165 K HN 0.580 nan 8.250 nan 0.000 0.479 166 Y N 0.782 120.922 120.300 -0.267 0.000 4.234 166 Y HA -0.286 4.416 4.550 0.254 0.000 0.239 166 Y C 0.413 176.419 175.900 0.177 0.000 1.197 166 Y CA 0.412 58.551 58.100 0.065 0.000 2.027 166 Y CB -2.126 36.316 38.460 -0.029 0.000 1.619 166 Y HN 0.696 nan 8.280 nan 0.000 0.704 167 K N -0.373 120.262 120.400 0.392 0.000 2.402 167 K HA 0.618 5.091 4.320 0.254 0.000 0.204 167 K C 1.071 177.817 176.600 0.242 0.000 1.056 167 K CA 0.450 56.891 56.287 0.256 0.000 1.069 167 K CB 0.695 33.297 32.500 0.169 0.000 0.888 167 K HN 0.266 nan 8.250 nan 0.000 0.546 168 A N 2.170 125.171 122.820 0.302 0.000 2.511 168 A HA 0.120 4.592 4.320 0.254 0.000 0.242 168 A C -0.263 177.410 177.584 0.148 0.000 1.069 168 A CA 0.427 52.524 52.037 0.100 0.000 0.763 168 A CB 0.217 19.097 19.000 -0.201 0.000 1.001 168 A HN 0.089 nan 8.150 nan 0.000 0.498 169 K N 1.553 122.025 120.400 0.120 0.000 2.328 169 K HA 0.715 5.188 4.320 0.254 0.000 0.246 169 K C -1.276 175.403 176.600 0.131 0.000 0.955 169 K CA -0.464 55.923 56.287 0.167 0.000 0.817 169 K CB 2.211 34.795 32.500 0.140 0.000 1.208 169 K HN 0.631 nan 8.250 nan 0.000 0.432 170 I N 1.710 122.384 120.570 0.174 0.000 2.498 170 I HA 0.268 4.590 4.170 0.254 0.000 0.290 170 I C -0.588 175.457 176.117 -0.120 0.000 1.032 170 I CA -1.240 60.026 61.300 -0.058 0.000 1.073 170 I CB 2.147 40.042 38.000 -0.175 0.000 1.251 170 I HN 0.175 nan 8.210 nan 0.000 0.426 171 V N 6.049 125.840 119.914 -0.206 0.000 2.532 171 V HA 0.489 4.762 4.120 0.254 0.000 0.295 171 V C -0.486 175.435 176.094 -0.289 0.000 1.041 171 V CA -0.305 61.973 62.300 -0.036 0.000 0.926 171 V CB 1.542 33.435 31.823 0.117 0.000 0.992 171 V HN 0.408 nan 8.190 nan 0.000 0.457 172 F N 1.228 121.263 119.950 0.142 0.000 2.631 172 F HA 0.835 5.514 4.527 0.253 0.000 0.328 172 F C 0.327 176.252 175.800 0.208 0.000 1.067 172 F CA -0.789 57.242 58.000 0.052 0.000 0.969 172 F CB 1.838 40.818 39.000 -0.034 0.000 1.332 172 F HN 0.534 nan 8.300 nan 0.000 0.490 173 A N 0.749 123.783 122.820 0.357 0.000 2.337 173 A HA 0.806 5.279 4.320 0.254 0.000 0.329 173 A C -0.598 177.112 177.584 0.211 0.000 1.146 173 A CA -0.627 51.615 52.037 0.343 0.000 0.800 173 A CB 0.688 19.971 19.000 0.470 0.000 1.220 173 A HN 1.029 nan 8.150 nan 0.000 0.472 174 A N 0.744 123.672 122.820 0.180 0.000 2.561 174 A HA 0.457 4.929 4.320 0.254 0.000 0.234 174 A C 1.597 179.216 177.584 0.057 0.000 1.055 174 A CA 1.058 53.161 52.037 0.110 0.000 0.756 174 A CB -0.554 18.504 19.000 0.097 0.000 0.986 174 A HN 2.786 nan 8.150 nan 0.000 0.505 175 G N 1.311 110.138 108.800 0.044 0.000 2.199 175 G HA2 -0.299 3.813 3.960 0.254 0.000 0.254 175 G HA3 -0.299 3.813 3.960 0.254 0.000 0.254 175 G C 0.311 175.225 174.900 0.024 0.000 0.982 175 G CA 0.330 45.440 45.100 0.016 0.000 0.632 175 G HN 1.593 nan 8.290 nan 0.000 0.529 176 N N -0.113 118.618 118.700 0.051 0.000 2.416 176 N HA 0.424 5.316 4.740 0.254 0.000 0.246 176 N C -0.674 174.959 175.510 0.204 0.000 1.260 176 N CA 0.539 53.651 53.050 0.104 0.000 0.897 176 N CB 1.213 39.798 38.487 0.163 0.000 1.110 176 N HN 0.551 nan 8.380 nan 0.000 0.439 177 F N 1.554 121.556 119.950 0.086 0.000 2.607 177 F HA 0.343 5.020 4.527 0.251 0.000 0.322 177 F C -0.880 175.028 175.800 0.180 0.000 1.176 177 F CA -0.903 57.135 58.000 0.063 0.000 0.977 177 F CB 0.958 39.951 39.000 -0.012 0.000 1.242 177 F HN 0.699 nan 8.300 nan 0.000 0.465 178 W N 4.990 125.785 121.300 -0.842 0.000 1.737 178 W HA 0.678 5.489 4.660 0.251 0.000 0.262 178 W C -0.215 175.907 176.519 -0.662 0.000 0.852 178 W CA -0.401 56.602 57.345 -0.571 0.000 1.462 178 W CB 0.255 29.563 29.460 -0.254 0.000 1.005 178 W HN 1.017 nan 8.180 nan 0.000 0.472 179 G N 1.761 109.804 108.800 -1.263 0.000 2.359 179 G HA2 0.005 4.117 3.960 0.254 0.000 0.303 179 G HA3 0.005 4.117 3.960 0.254 0.000 0.303 179 G C -0.412 174.070 174.900 -0.697 0.000 1.293 179 G CA -0.768 43.851 45.100 -0.802 0.000 0.964 179 G HN -0.057 nan 8.290 nan 0.000 0.531 180 R N 0.179 120.438 120.500 -0.403 0.000 2.596 180 R HA 0.286 4.779 4.340 0.254 0.000 0.369 180 R C 1.279 177.385 176.300 -0.323 0.000 1.042 180 R CA 0.563 56.471 56.100 -0.320 0.000 1.120 180 R CB -0.143 30.041 30.300 -0.193 0.000 1.353 180 R HN 0.950 nan 8.270 nan 0.000 0.564 181 T N -1.851 112.493 114.554 -0.349 0.000 2.766 181 T HA 0.110 4.612 4.350 0.254 0.000 0.295 181 T C 1.535 176.080 174.700 -0.259 0.000 1.024 181 T CA -0.663 61.281 62.100 -0.261 0.000 1.018 181 T CB 1.039 69.789 68.868 -0.198 0.000 1.002 181 T HN -0.202 nan 8.240 nan 0.000 0.532 182 L N 0.965 122.089 121.223 -0.165 0.000 2.127 182 L HA -0.054 4.438 4.340 0.254 0.000 0.211 182 L C 2.841 179.679 176.870 -0.053 0.000 1.089 182 L CA 1.557 56.340 54.840 -0.095 0.000 0.757 182 L CB -1.743 40.277 42.059 -0.065 0.000 0.899 182 L HN 0.842 nan 8.230 nan 0.000 0.434 183 S N -0.994 114.662 115.700 -0.073 0.000 2.395 183 S HA -0.002 4.621 4.470 0.254 0.000 0.225 183 S C 2.091 176.623 174.600 -0.112 0.000 1.027 183 S CA 0.814 59.053 58.200 0.065 0.000 0.965 183 S CB -0.096 63.249 63.200 0.243 0.000 0.812 183 S HN 0.500 nan 8.310 nan 0.000 0.482 184 A N 2.137 124.515 122.820 -0.737 0.000 1.930 184 A HA 0.030 4.503 4.320 0.254 0.000 0.217 184 A C 2.048 179.166 177.584 -0.776 0.000 1.175 184 A CA 1.142 52.270 52.037 -1.515 0.000 0.627 184 A CB -0.744 17.121 19.000 -1.891 0.000 0.815 184 A HN 0.650 nan 8.150 nan 0.000 0.443 185 I N -3.406 116.925 120.570 -0.398 0.000 3.111 185 I HA -0.000 4.322 4.170 0.254 0.000 0.272 185 I C 1.532 177.608 176.117 -0.069 0.000 1.268 185 I CA 1.396 62.603 61.300 -0.153 0.000 1.467 185 I CB -0.237 37.758 38.000 -0.009 0.000 1.087 185 I HN 0.059 nan 8.210 nan 0.000 0.467 186 S N 1.417 117.101 115.700 -0.026 0.000 2.481 186 S HA -0.045 4.578 4.470 0.254 0.000 0.231 186 S C 1.808 176.370 174.600 -0.064 0.000 0.996 186 S CA 1.325 59.536 58.200 0.019 0.000 0.942 186 S CB -0.146 63.178 63.200 0.207 0.000 0.768 186 S HN 0.799 nan 8.310 nan 0.000 0.520 187 S N -0.111 115.492 115.700 -0.162 0.000 2.554 187 S HA 0.271 4.894 4.470 0.254 0.000 0.226 187 S C 0.473 174.950 174.600 -0.205 0.000 0.980 187 S CA -0.508 57.509 58.200 -0.305 0.000 0.939 187 S CB 0.253 62.830 63.200 -1.039 0.000 0.832 187 S HN 0.178 nan 8.310 nan 0.000 0.486 188 S N 2.086 117.682 115.700 -0.173 0.000 2.584 188 S HA 0.392 5.014 4.470 0.254 0.000 0.273 188 S C 1.075 175.682 174.600 0.010 0.000 1.311 188 S CA 0.152 58.333 58.200 -0.031 0.000 1.034 188 S CB 0.940 64.175 63.200 0.059 0.000 0.939 188 S HN 0.537 nan 8.310 nan 0.000 0.513 189 T N 0.199 114.815 114.554 0.104 0.000 3.092 189 T HA 0.216 4.718 4.350 0.254 0.000 0.258 189 T C -0.052 174.783 174.700 0.223 0.000 1.031 189 T CA -0.383 61.805 62.100 0.146 0.000 0.925 189 T CB -0.073 68.840 68.868 0.075 0.000 1.036 189 T HN 0.495 nan 8.240 nan 0.000 0.544 190 D N 2.596 123.127 120.400 0.218 0.000 2.380 190 D HA 0.309 5.101 4.640 0.254 0.000 0.230 190 D C -1.741 174.507 176.300 -0.087 0.000 1.154 190 D CA -2.567 51.489 54.000 0.094 0.000 0.859 190 D CB 1.939 42.798 40.800 0.097 0.000 1.045 190 D HN -0.017 nan 8.370 nan 0.000 0.495 191 P HA -0.111 nan 4.420 nan 0.000 0.217 191 P C 1.223 178.206 177.300 -0.529 0.000 1.148 191 P CA 1.079 63.716 63.100 -0.772 0.000 0.828 191 P CB 0.287 31.759 31.700 -0.380 0.000 0.783 192 T N -1.346 113.066 114.554 -0.236 0.000 2.833 192 T HA -0.098 4.405 4.350 0.254 0.000 0.269 192 T C 1.927 176.614 174.700 -0.021 0.000 1.054 192 T CA 1.642 63.674 62.100 -0.114 0.000 1.135 192 T CB -0.664 68.168 68.868 -0.060 0.000 0.869 192 T HN 0.125 nan 8.240 nan 0.000 0.466 193 S N 0.308 116.006 115.700 -0.004 0.000 2.414 193 S HA 0.006 4.628 4.470 0.254 0.000 0.227 193 S C 1.665 176.452 174.600 0.312 0.000 1.022 193 S CA 0.786 59.060 58.200 0.123 0.000 0.958 193 S CB -0.116 63.158 63.200 0.124 0.000 0.797 193 S HN 0.869 nan 8.310 nan 0.000 0.493 194 Y N 0.117 120.553 120.300 0.227 0.000 2.430 194 Y HA 0.497 5.199 4.550 0.253 0.000 0.254 194 Y C 0.026 176.151 175.900 0.376 0.000 1.088 194 Y CA -1.029 57.287 58.100 0.361 0.000 1.267 194 Y CB -0.557 37.933 38.460 0.050 0.000 1.204 194 Y HN -0.090 nan 8.280 nan 0.000 0.515 195 D N 1.768 122.114 120.400 -0.091 0.000 2.450 195 D HA 0.320 5.112 4.640 0.254 0.000 0.247 195 D C 1.393 177.533 176.300 -0.266 0.000 1.162 195 D CA 1.999 55.939 54.000 -0.100 0.000 0.879 195 D CB 0.726 41.371 40.800 -0.258 0.000 1.163 195 D HN 0.718 nan 8.370 nan 0.000 0.472 196 G N 3.161 111.847 108.800 -0.189 0.000 2.176 196 G HA2 -0.278 3.835 3.960 0.254 0.000 0.253 196 G HA3 -0.278 3.835 3.960 0.254 0.000 0.253 196 G C 0.457 175.049 174.900 -0.515 0.000 0.979 196 G CA 0.033 44.889 45.100 -0.407 0.000 0.641 196 G HN 0.432 nan 8.290 nan 0.000 0.530 197 F N 2.519 122.507 119.950 0.064 0.000 2.894 197 F HA 0.535 5.216 4.527 0.256 0.000 0.310 197 F C 1.620 177.241 175.800 -0.298 0.000 1.204 197 F CA -0.138 57.839 58.000 -0.039 0.000 1.290 197 F CB 0.058 39.096 39.000 0.064 0.000 1.317 197 F HN 0.683 nan 8.300 nan 0.000 0.545 198 G N 2.018 110.703 108.800 -0.192 0.000 2.726 198 G HA2 -0.246 3.866 3.960 0.254 0.000 0.261 198 G HA3 -0.246 3.866 3.960 0.254 0.000 0.261 198 G C -2.465 172.056 174.900 -0.632 0.000 1.352 198 G CA -1.138 43.789 45.100 -0.289 0.000 0.906 198 G HN 0.286 nan 8.290 nan 0.000 0.566 199 P HA 0.458 nan 4.420 nan 0.000 0.269 199 P C -0.429 176.515 177.300 -0.594 0.000 1.215 199 P CA 0.046 62.851 63.100 -0.492 0.000 0.780 199 P CB 0.326 31.903 31.700 -0.205 0.000 0.898 200 F N 0.282 120.211 119.950 -0.036 0.000 2.403 200 F HA 0.417 5.096 4.527 0.253 0.000 0.326 200 F C 1.192 176.920 175.800 -0.120 0.000 1.081 200 F CA -1.302 56.658 58.000 -0.067 0.000 1.041 200 F CB 0.380 39.337 39.000 -0.073 0.000 1.234 200 F HN 0.155 nan 8.300 nan 0.000 0.503 201 M N 5.516 125.121 119.600 0.008 0.000 2.303 201 M HA 0.220 4.852 4.480 0.254 0.000 0.350 201 M C -2.392 173.718 176.300 -0.316 0.000 1.518 201 M CA -2.055 53.102 55.300 -0.238 0.000 1.070 201 M CB -0.331 32.006 32.600 -0.438 0.000 1.910 201 M HN 0.219 nan 8.290 nan 0.000 0.458 202 P HA 0.399 nan 4.420 nan 0.000 0.276 202 P C 0.320 177.529 177.300 -0.152 0.000 1.261 202 P CA 0.317 63.345 63.100 -0.119 0.000 0.800 202 P CB 0.694 32.370 31.700 -0.040 0.000 1.066 203 G N -0.911 107.912 108.800 0.038 0.000 2.143 203 G HA2 -0.193 3.920 3.960 0.254 0.000 0.249 203 G HA3 -0.193 3.920 3.960 0.254 0.000 0.249 203 G C -0.419 174.772 174.900 0.485 0.000 0.981 203 G CA -0.409 44.803 45.100 0.186 0.000 0.665 203 G HN 0.360 nan 8.290 nan 0.000 0.528 204 F N 1.990 122.053 119.950 0.189 0.000 2.375 204 F HA 0.501 5.180 4.527 0.253 0.000 0.361 204 F C 0.026 175.965 175.800 0.231 0.000 1.117 204 F CA -2.058 56.117 58.000 0.292 0.000 1.037 204 F CB 1.357 40.494 39.000 0.227 0.000 1.192 204 F HN -0.075 nan 8.300 nan 0.000 0.452 205 D N 3.822 124.469 120.400 0.411 0.000 2.217 205 D HA 0.555 5.347 4.640 0.254 0.000 0.248 205 D C -0.139 176.329 176.300 0.280 0.000 1.008 205 D CA -0.093 54.062 54.000 0.258 0.000 0.914 205 D CB 2.601 43.502 40.800 0.168 0.000 1.182 205 D HN 0.283 nan 8.370 nan 0.000 0.451 206 I N 2.013 122.699 120.570 0.193 0.000 2.498 206 I HA 0.414 4.736 4.170 0.254 0.000 0.290 206 I C 0.001 176.203 176.117 0.142 0.000 1.032 206 I CA -0.812 60.603 61.300 0.192 0.000 1.073 206 I CB 1.647 39.726 38.000 0.132 0.000 1.251 206 I HN 0.224 nan 8.210 nan 0.000 0.426 207 I N 3.345 124.017 120.570 0.170 0.000 3.002 207 I HA 0.753 5.075 4.170 0.254 0.000 0.310 207 I C -2.823 173.386 176.117 0.153 0.000 1.087 207 I CA -2.750 58.623 61.300 0.121 0.000 1.017 207 I CB 1.957 40.001 38.000 0.073 0.000 1.226 207 I HN 0.174 nan 8.210 nan 0.000 0.443 208 P HA 0.115 nan 4.420 nan 0.000 0.272 208 P C -1.321 176.098 177.300 0.198 0.000 1.223 208 P CA 0.184 63.361 63.100 0.130 0.000 0.784 208 P CB 0.241 31.982 31.700 0.069 0.000 0.923 209 Y N 2.471 122.799 120.300 0.046 0.000 2.314 209 Y HA 0.141 4.843 4.550 0.254 0.000 0.334 209 Y C 1.195 176.989 175.900 -0.176 0.000 1.266 209 Y CA 0.006 58.113 58.100 0.012 0.000 1.391 209 Y CB 0.051 38.514 38.460 0.005 0.000 1.306 209 Y HN 0.486 nan 8.280 nan 0.000 0.558 210 N N 2.866 120.870 118.700 -1.160 0.000 2.725 210 N HA -0.234 4.658 4.740 0.254 0.000 0.251 210 N C -2.008 173.194 175.510 -0.513 0.000 1.031 210 N CA 1.316 53.556 53.050 -1.351 0.000 0.720 210 N CB -1.200 36.752 38.487 -0.892 0.000 0.930 210 N HN 0.661 nan 8.380 nan 0.000 0.543 211 D N 0.257 120.547 120.400 -0.184 0.000 2.375 211 D HA 0.174 4.967 4.640 0.254 0.000 0.241 211 D C 0.653 177.002 176.300 0.082 0.000 1.361 211 D CA -0.597 53.392 54.000 -0.017 0.000 0.995 211 D CB 0.361 41.149 40.800 -0.020 0.000 1.312 211 D HN -0.006 nan 8.370 nan 0.000 0.576 212 L N 4.609 125.884 121.223 0.088 0.000 2.072 212 L HA 0.136 4.629 4.340 0.254 0.000 0.205 212 L C -0.736 176.111 176.870 -0.038 0.000 1.079 212 L CA 1.196 56.049 54.840 0.021 0.000 0.752 212 L CB -1.676 40.394 42.059 0.017 0.000 0.906 212 L HN 0.382 nan 8.230 nan 0.000 0.436 213 P HA -0.141 nan 4.420 nan 0.000 0.216 213 P C 1.601 178.869 177.300 -0.054 0.000 1.150 213 P CA 1.818 64.896 63.100 -0.036 0.000 0.837 213 P CB 0.025 31.711 31.700 -0.023 0.000 0.786 214 A N -0.720 122.070 122.820 -0.049 0.000 1.933 214 A HA -0.161 4.311 4.320 0.254 0.000 0.218 214 A C 2.207 179.724 177.584 -0.112 0.000 1.175 214 A CA 1.191 53.194 52.037 -0.057 0.000 0.628 214 A CB -1.567 17.418 19.000 -0.025 0.000 0.814 214 A HN 0.139 nan 8.150 nan 0.000 0.444 215 L N -0.667 120.459 121.223 -0.161 0.000 2.027 215 L HA -0.168 4.325 4.340 0.254 0.000 0.206 215 L C 2.606 179.321 176.870 -0.259 0.000 1.074 215 L CA 2.270 56.927 54.840 -0.305 0.000 0.745 215 L CB -0.455 41.354 42.059 -0.416 0.000 0.898 215 L HN 0.685 nan 8.230 nan 0.000 0.433 216 E N 0.047 120.138 120.200 -0.180 0.000 2.085 216 E HA -0.314 4.188 4.350 0.254 0.000 0.194 216 E C 2.332 178.819 176.600 -0.188 0.000 0.994 216 E CA 1.310 57.616 56.400 -0.157 0.000 0.801 216 E CB -0.100 29.558 29.700 -0.070 0.000 0.743 216 E HN 0.312 nan 8.360 nan 0.000 0.453 217 R N 0.066 120.485 120.500 -0.134 0.000 2.081 217 R HA -0.140 4.353 4.340 0.254 0.000 0.235 217 R C 2.196 178.418 176.300 -0.131 0.000 1.131 217 R CA 1.374 57.407 56.100 -0.112 0.000 0.960 217 R CB -0.327 29.930 30.300 -0.072 0.000 0.856 217 R HN 0.233 nan 8.270 nan 0.000 0.436 218 A N 1.131 123.865 122.820 -0.144 0.000 1.930 218 A HA -0.043 4.429 4.320 0.254 0.000 0.217 218 A C 2.109 179.592 177.584 -0.168 0.000 1.175 218 A CA 0.883 52.842 52.037 -0.130 0.000 0.627 218 A CB -0.348 18.576 19.000 -0.126 0.000 0.815 218 A HN 0.348 nan 8.150 nan 0.000 0.443 219 L N -0.204 120.860 121.223 -0.265 0.000 2.622 219 L HA -0.098 4.394 4.340 0.254 0.000 0.233 219 L C 2.121 178.749 176.870 -0.403 0.000 1.156 219 L CA 0.232 54.871 54.840 -0.334 0.000 0.866 219 L CB -0.457 41.352 42.059 -0.417 0.000 0.980 219 L HN 0.371 nan 8.230 nan 0.000 0.448 220 Q N -0.121 119.490 119.800 -0.316 0.000 2.224 220 Q HA -0.091 4.402 4.340 0.254 0.000 0.203 220 Q C 0.628 176.569 176.000 -0.098 0.000 0.970 220 Q CA 0.773 56.452 55.803 -0.207 0.000 0.865 220 Q CB -0.363 28.298 28.738 -0.129 0.000 0.922 220 Q HN 0.359 nan 8.270 nan 0.000 0.445 221 D N 1.587 121.940 120.400 -0.079 0.000 2.338 221 D HA 0.015 4.807 4.640 0.254 0.000 0.255 221 D C -1.593 174.702 176.300 -0.009 0.000 1.237 221 D CA -1.905 52.078 54.000 -0.028 0.000 0.883 221 D CB 1.214 42.005 40.800 -0.015 0.000 1.087 221 D HN -0.029 nan 8.370 nan 0.000 0.485 222 P HA -0.079 nan 4.420 nan 0.000 0.228 222 P C 0.398 177.716 177.300 0.031 0.000 1.151 222 P CA 0.475 63.590 63.100 0.025 0.000 0.770 222 P CB 0.395 32.109 31.700 0.023 0.000 0.786 223 N N -0.412 118.308 118.700 0.034 0.000 2.398 223 N HA 0.029 4.921 4.740 0.254 0.000 0.188 223 N C 0.187 175.727 175.510 0.051 0.000 1.122 223 N CA 0.145 53.223 53.050 0.047 0.000 0.866 223 N CB 0.141 38.666 38.487 0.063 0.000 0.970 223 N HN 0.076 nan 8.380 nan 0.000 0.462 224 V N 1.245 121.186 119.914 0.045 0.000 2.488 224 V HA 0.232 4.504 4.120 0.254 0.000 0.277 224 V C 1.148 177.288 176.094 0.077 0.000 1.046 224 V CA -0.128 62.201 62.300 0.048 0.000 0.986 224 V CB 1.251 33.084 31.823 0.017 0.000 0.989 224 V HN 0.169 nan 8.190 nan 0.000 0.475 225 A N 4.171 127.039 122.820 0.079 0.000 2.085 225 A HA 0.791 5.263 4.320 0.254 0.000 0.208 225 A C 0.881 178.520 177.584 0.092 0.000 1.191 225 A CA 0.817 52.946 52.037 0.154 0.000 0.799 225 A CB 0.243 19.308 19.000 0.109 0.000 0.877 225 A HN 1.181 nan 8.150 nan 0.000 0.473 226 A N -1.592 121.228 122.820 -0.000 0.000 2.610 226 A HA 0.613 5.085 4.320 0.254 0.000 0.291 226 A C -1.797 175.754 177.584 -0.055 0.000 1.086 226 A CA -0.408 51.588 52.037 -0.068 0.000 0.677 226 A CB 0.614 19.520 19.000 -0.157 0.000 1.278 226 A HN 0.903 nan 8.150 nan 0.000 0.414 227 F N 1.031 120.837 119.950 -0.239 0.000 2.518 227 F HA 0.735 5.416 4.527 0.256 0.000 0.323 227 F C -0.638 174.985 175.800 -0.295 0.000 1.129 227 F CA -1.024 56.801 58.000 -0.293 0.000 0.920 227 F CB 1.812 40.671 39.000 -0.234 0.000 1.160 227 F HN 0.654 nan 8.300 nan 0.000 0.440 228 M N 8.312 127.347 119.600 -0.941 0.000 2.205 228 M HA 0.755 5.387 4.480 0.254 0.000 0.344 228 M C -1.823 173.931 176.300 -0.912 0.000 1.085 228 M CA -0.557 54.245 55.300 -0.830 0.000 1.001 228 M CB 1.101 33.202 32.600 -0.833 0.000 1.626 228 M HN 0.476 nan 8.290 nan 0.000 0.442 229 V N 1.540 121.103 119.914 -0.584 0.000 3.012 229 V HA 0.552 4.824 4.120 0.254 0.000 0.307 229 V C -1.035 175.047 176.094 -0.021 0.000 1.166 229 V CA -1.071 61.050 62.300 -0.297 0.000 0.974 229 V CB 1.895 33.618 31.823 -0.166 0.000 1.040 229 V HN 0.827 nan 8.190 nan 0.000 0.428 230 E N 2.901 123.141 120.200 0.066 0.000 2.227 230 E HA 0.347 4.850 4.350 0.254 0.000 0.282 230 E C -2.010 174.745 176.600 0.258 0.000 1.015 230 E CA -1.668 54.797 56.400 0.108 0.000 0.823 230 E CB 2.013 31.744 29.700 0.050 0.000 1.081 230 E HN 0.508 nan 8.360 nan 0.000 0.396 231 P HA -0.088 nan 4.420 nan 0.000 0.218 231 P C -0.334 177.165 177.300 0.332 0.000 1.149 231 P CA 1.228 64.510 63.100 0.303 0.000 0.817 231 P CB 0.366 32.203 31.700 0.229 0.000 0.785 232 I N -1.402 119.321 120.570 0.255 0.000 2.571 232 I HA 0.166 4.488 4.170 0.254 0.000 0.289 232 I C -0.382 175.806 176.117 0.118 0.000 1.115 232 I CA -0.775 60.656 61.300 0.219 0.000 1.045 232 I CB 2.553 40.638 38.000 0.143 0.000 1.238 232 I HN -0.337 nan 8.210 nan 0.000 0.424 233 Q N 3.899 123.710 119.800 0.018 0.000 2.323 233 Q HA 0.231 4.724 4.340 0.254 0.000 0.257 233 Q C 0.988 176.982 176.000 -0.010 0.000 1.022 233 Q CA -0.082 55.667 55.803 -0.091 0.000 0.919 233 Q CB 1.749 30.298 28.738 -0.315 0.000 1.220 233 Q HN 0.934 nan 8.270 nan 0.000 0.427 234 G N 2.736 111.545 108.800 0.014 0.000 2.499 234 G HA2 -0.205 3.908 3.960 0.254 0.000 0.213 234 G HA3 -0.205 3.908 3.960 0.254 0.000 0.213 234 G C 0.984 175.857 174.900 -0.046 0.000 1.230 234 G CA 0.155 45.258 45.100 0.005 0.000 0.813 234 G HN 0.517 nan 8.290 nan 0.000 0.542 235 E N 1.218 121.356 120.200 -0.105 0.000 2.267 235 E HA -0.076 4.427 4.350 0.254 0.000 0.197 235 E C 2.684 179.209 176.600 -0.124 0.000 0.998 235 E CA 0.902 57.165 56.400 -0.228 0.000 0.830 235 E CB -0.472 28.940 29.700 -0.481 0.000 0.751 235 E HN 0.375 nan 8.360 nan 0.000 0.491 236 A N 0.352 123.178 122.820 0.010 0.000 2.067 236 A HA 0.140 4.612 4.320 0.254 0.000 0.219 236 A C 1.623 179.334 177.584 0.211 0.000 1.158 236 A CA 1.419 53.556 52.037 0.168 0.000 0.661 236 A CB -0.055 18.978 19.000 0.055 0.000 0.801 236 A HN 0.308 nan 8.150 nan 0.000 0.452 237 G N -2.071 106.762 108.800 0.056 0.000 2.244 237 G HA2 0.165 4.277 3.960 0.254 0.000 0.163 237 G HA3 0.165 4.277 3.960 0.254 0.000 0.163 237 G C 0.247 175.168 174.900 0.035 0.000 1.064 237 G CA -0.247 44.882 45.100 0.050 0.000 0.757 237 G HN 1.290 nan 8.290 nan 0.000 0.484 238 V N -1.876 118.052 119.914 0.024 0.000 6.016 238 V HA -0.244 4.028 4.120 0.254 0.000 0.265 238 V C 1.109 177.238 176.094 0.059 0.000 0.621 238 V CA 1.306 63.629 62.300 0.039 0.000 0.592 238 V CB -1.391 30.454 31.823 0.037 0.000 0.298 238 V HN 1.969 nan 8.190 nan 0.000 0.615 239 V N 3.823 123.779 119.914 0.070 0.000 2.368 239 V HA 0.579 4.851 4.120 0.254 0.000 0.266 239 V C 0.344 176.554 176.094 0.194 0.000 1.045 239 V CA -0.143 62.227 62.300 0.116 0.000 0.899 239 V CB 1.692 33.588 31.823 0.122 0.000 1.006 239 V HN 0.419 nan 8.190 nan 0.000 0.470 240 V N 10.201 130.192 119.914 0.128 0.000 2.461 240 V HA 0.406 4.678 4.120 0.254 0.000 0.275 240 V C -1.479 174.647 176.094 0.052 0.000 1.047 240 V CA -1.071 61.290 62.300 0.102 0.000 0.955 240 V CB 1.015 32.860 31.823 0.036 0.000 0.988 240 V HN 0.904 nan 8.190 nan 0.000 0.471 241 P HA 0.285 nan 4.420 nan 0.000 0.276 241 P C -0.756 176.477 177.300 -0.111 0.000 1.252 241 P CA -0.629 62.330 63.100 -0.236 0.000 0.802 241 P CB 0.833 32.234 31.700 -0.498 0.000 1.035 242 D N 1.011 121.329 120.400 -0.137 0.000 2.400 242 D HA 0.152 4.944 4.640 0.254 0.000 0.238 242 D C -2.009 174.301 176.300 0.017 0.000 1.157 242 D CA -0.815 53.156 54.000 -0.049 0.000 0.889 242 D CB -0.898 39.871 40.800 -0.052 0.000 1.199 242 D HN 0.210 nan 8.370 nan 0.000 0.436 243 P HA 0.156 nan 4.420 nan 0.000 0.268 243 P C 0.856 178.190 177.300 0.056 0.000 1.204 243 P CA 0.510 63.633 63.100 0.038 0.000 0.768 243 P CB 0.700 32.413 31.700 0.022 0.000 0.842 244 G N 1.890 110.733 108.800 0.072 0.000 2.234 244 G HA2 -0.388 3.724 3.960 0.254 0.000 0.235 244 G HA3 -0.388 3.724 3.960 0.254 0.000 0.235 244 G C 0.974 175.919 174.900 0.075 0.000 0.997 244 G CA 0.270 45.407 45.100 0.062 0.000 0.623 244 G HN 0.499 nan 8.290 nan 0.000 0.514 245 Y N 1.602 121.881 120.300 -0.034 0.000 2.097 245 Y HA 0.013 4.715 4.550 0.253 0.000 0.282 245 Y C 2.711 178.588 175.900 -0.038 0.000 1.152 245 Y CA 2.457 60.519 58.100 -0.064 0.000 1.136 245 Y CB -0.466 37.925 38.460 -0.115 0.000 0.975 245 Y HN 0.318 nan 8.280 nan 0.000 0.498 246 L N -0.786 120.396 121.223 -0.068 0.000 2.141 246 L HA -0.257 4.235 4.340 0.254 0.000 0.209 246 L C 2.558 179.401 176.870 -0.045 0.000 1.094 246 L CA 1.366 56.162 54.840 -0.073 0.000 0.763 246 L CB -0.545 41.603 42.059 0.147 0.000 0.908 246 L HN 0.334 nan 8.230 nan 0.000 0.437 247 M N -0.447 119.145 119.600 -0.015 0.000 2.132 247 M HA -0.104 4.528 4.480 0.254 0.000 0.263 247 M C 2.333 178.594 176.300 -0.065 0.000 1.065 247 M CA 1.880 57.178 55.300 -0.002 0.000 1.122 247 M CB -0.738 31.870 32.600 0.015 0.000 1.365 247 M HN 0.353 nan 8.290 nan 0.000 0.411 248 G N -0.401 108.328 108.800 -0.117 0.000 2.418 248 G HA2 -0.143 3.970 3.960 0.254 0.000 0.217 248 G HA3 -0.143 3.970 3.960 0.254 0.000 0.217 248 G C 1.454 176.211 174.900 -0.238 0.000 1.158 248 G CA 0.689 45.701 45.100 -0.146 0.000 0.771 248 G HN 0.301 nan 8.290 nan 0.000 0.545 249 V N 1.029 120.698 119.914 -0.410 0.000 2.295 249 V HA -0.170 4.103 4.120 0.254 0.000 0.246 249 V C 2.871 178.716 176.094 -0.415 0.000 1.049 249 V CA 2.103 64.071 62.300 -0.553 0.000 1.024 249 V CB -0.459 30.836 31.823 -0.880 0.000 0.648 249 V HN 0.310 nan 8.190 nan 0.000 0.447 250 R N 0.767 121.124 120.500 -0.238 0.000 2.083 250 R HA -0.201 4.291 4.340 0.254 0.000 0.237 250 R C 2.246 178.540 176.300 -0.011 0.000 1.137 250 R CA 2.310 58.432 56.100 0.036 0.000 0.951 250 R CB -0.890 29.515 30.300 0.175 0.000 0.851 250 R HN 0.688 nan 8.270 nan 0.000 0.434 251 E N -0.616 119.555 120.200 -0.048 0.000 2.051 251 E HA -0.169 4.333 4.350 0.254 0.000 0.192 251 E C 1.769 178.330 176.600 -0.064 0.000 0.991 251 E CA 1.154 57.525 56.400 -0.048 0.000 0.799 251 E CB -0.110 29.561 29.700 -0.050 0.000 0.748 251 E HN 0.188 nan 8.360 nan 0.000 0.449 252 L N 0.782 121.959 121.223 -0.076 0.000 2.046 252 L HA -0.187 4.305 4.340 0.254 0.000 0.208 252 L C 2.504 179.396 176.870 0.035 0.000 1.077 252 L CA 1.292 56.123 54.840 -0.015 0.000 0.747 252 L CB -0.991 41.027 42.059 -0.069 0.000 0.896 252 L HN 0.404 nan 8.230 nan 0.000 0.432 253 C N -1.453 117.824 119.300 -0.038 0.000 2.453 253 C HA -0.152 4.460 4.460 0.254 0.000 0.277 253 C C 2.747 177.753 174.990 0.027 0.000 1.262 253 C CA 1.329 60.349 59.018 0.004 0.000 1.718 253 C CB -0.911 26.830 27.740 0.002 0.000 2.031 253 C HN 0.542 nan 8.230 nan 0.000 0.480 254 T N 0.177 114.735 114.554 0.006 0.000 2.708 254 T HA -0.213 4.289 4.350 0.254 0.000 0.266 254 T C 2.009 176.687 174.700 -0.036 0.000 1.037 254 T CA 1.548 63.648 62.100 -0.000 0.000 1.146 254 T CB -0.347 68.519 68.868 -0.005 0.000 0.865 254 T HN 0.574 nan 8.240 nan 0.000 0.435 255 R N 0.248 120.680 120.500 -0.113 0.000 2.096 255 R HA -0.115 4.377 4.340 0.254 0.000 0.235 255 R C 1.694 177.803 176.300 -0.318 0.000 1.127 255 R CA 1.416 57.365 56.100 -0.252 0.000 0.968 255 R CB -0.162 29.897 30.300 -0.403 0.000 0.861 255 R HN 0.508 nan 8.270 nan 0.000 0.440 256 H N -0.166 118.902 119.070 -0.002 0.000 2.529 256 H HA 0.075 4.783 4.556 0.254 0.000 0.277 256 H C 0.014 175.372 175.328 0.049 0.000 1.004 256 H CA 0.159 56.212 56.048 0.009 0.000 1.167 256 H CB 0.366 30.118 29.762 -0.017 0.000 1.445 256 H HN 0.331 nan 8.280 nan 0.000 0.554 257 Q N 0.893 120.777 119.800 0.139 0.000 2.459 257 Q HA -0.150 4.342 4.340 0.254 0.000 0.322 257 Q C -1.477 174.684 176.000 0.268 0.000 1.427 257 Q CA 0.004 55.930 55.803 0.205 0.000 0.861 257 Q CB -1.073 27.791 28.738 0.210 0.000 1.137 257 Q HN 0.135 nan 8.270 nan 0.000 0.394 258 V N 2.243 122.244 119.914 0.145 0.000 2.656 258 V HA 0.463 4.736 4.120 0.254 0.000 0.307 258 V C 0.337 176.399 176.094 -0.053 0.000 1.051 258 V CA -0.778 61.572 62.300 0.083 0.000 0.893 258 V CB 2.002 33.867 31.823 0.070 0.000 0.999 258 V HN 0.337 nan 8.190 nan 0.000 0.426 259 L N 4.726 125.827 121.223 -0.203 0.000 2.410 259 L HA 0.320 4.812 4.340 0.254 0.000 0.273 259 L C -0.375 176.474 176.870 -0.035 0.000 1.152 259 L CA -0.059 54.621 54.840 -0.265 0.000 0.855 259 L CB 0.277 42.054 42.059 -0.471 0.000 1.129 259 L HN 0.531 nan 8.230 nan 0.000 0.463 260 F N 5.710 125.553 119.950 -0.177 0.000 2.375 260 F HA 0.451 5.131 4.527 0.255 0.000 0.362 260 F C -0.135 175.550 175.800 -0.192 0.000 1.129 260 F CA -1.504 56.424 58.000 -0.120 0.000 1.154 260 F CB 0.225 39.183 39.000 -0.070 0.000 1.205 260 F HN 0.195 nan 8.300 nan 0.000 0.513 261 I N 6.111 126.750 120.570 0.115 0.000 2.321 261 I HA 0.445 4.767 4.170 0.254 0.000 0.291 261 I C -0.124 175.920 176.117 -0.122 0.000 0.998 261 I CA -0.695 60.506 61.300 -0.164 0.000 1.227 261 I CB 1.384 39.222 38.000 -0.270 0.000 1.368 261 I HN 0.679 nan 8.210 nan 0.000 0.466 262 A N 4.814 127.481 122.820 -0.256 0.000 2.271 262 A HA 0.368 4.840 4.320 0.254 0.000 0.317 262 A C -0.626 176.867 177.584 -0.152 0.000 1.245 262 A CA -0.521 51.427 52.037 -0.149 0.000 0.857 262 A CB 0.619 19.464 19.000 -0.258 0.000 1.175 262 A HN 0.654 nan 8.150 nan 0.000 0.512 263 D N 2.496 122.839 120.400 -0.096 0.000 2.411 263 D HA 0.161 4.954 4.640 0.254 0.000 0.225 263 D C 0.034 176.324 176.300 -0.017 0.000 1.156 263 D CA 0.115 54.067 54.000 -0.079 0.000 0.874 263 D CB 0.646 41.406 40.800 -0.067 0.000 1.034 263 D HN 0.500 nan 8.370 nan 0.000 0.502 264 E N 3.909 124.088 120.200 -0.035 0.000 2.499 264 E HA 0.112 4.614 4.350 0.254 0.000 0.207 264 E C 1.447 178.062 176.600 0.025 0.000 1.034 264 E CA -0.193 56.212 56.400 0.007 0.000 1.098 264 E CB 0.509 30.197 29.700 -0.019 0.000 1.148 264 E HN 0.639 nan 8.360 nan 0.000 0.447 265 I N 0.314 120.906 120.570 0.037 0.000 2.493 265 I HA -0.251 4.072 4.170 0.254 0.000 0.254 265 I C 2.488 178.660 176.117 0.092 0.000 1.160 265 I CA 1.341 62.679 61.300 0.063 0.000 1.445 265 I CB 0.146 38.193 38.000 0.078 0.000 1.086 265 I HN 0.143 nan 8.210 nan 0.000 0.433 266 Q N -0.063 119.796 119.800 0.098 0.000 2.471 266 Q HA -0.066 4.427 4.340 0.254 0.000 0.241 266 Q C 2.081 178.138 176.000 0.096 0.000 0.886 266 Q CA 1.059 56.924 55.803 0.104 0.000 0.953 266 Q CB 0.372 29.176 28.738 0.110 0.000 1.108 266 Q HN 0.480 nan 8.270 nan 0.000 0.575 267 T N -2.269 112.344 114.554 0.098 0.000 3.043 267 T HA 0.205 4.708 4.350 0.254 0.000 0.263 267 T C 1.020 175.792 174.700 0.120 0.000 1.094 267 T CA 0.349 62.514 62.100 0.110 0.000 1.127 267 T CB 0.074 69.016 68.868 0.123 0.000 0.905 267 T HN 0.236 nan 8.240 nan 0.000 0.490 268 G N 1.131 109.999 108.800 0.113 0.000 2.588 268 G HA2 0.485 4.597 3.960 0.254 0.000 0.278 268 G HA3 0.485 4.597 3.960 0.254 0.000 0.278 268 G C -0.185 174.820 174.900 0.176 0.000 1.307 268 G CA -0.950 44.238 45.100 0.147 0.000 1.016 268 G HN 0.701 nan 8.290 nan 0.000 0.503 269 L N -1.618 119.779 121.223 0.291 0.000 3.632 269 L HA -0.257 4.235 4.340 0.254 0.000 0.510 269 L C 1.594 178.500 176.870 0.060 0.000 1.299 269 L CA 0.318 55.340 54.840 0.304 0.000 0.829 269 L CB -2.044 40.182 42.059 0.277 0.000 1.559 269 L HN 1.900 nan 8.230 nan 0.000 0.857 270 A N -0.953 121.838 122.820 -0.048 0.000 3.930 270 A HA -0.388 4.084 4.320 0.254 0.000 0.267 270 A C 1.701 179.251 177.584 -0.058 0.000 0.971 270 A CA 2.113 54.048 52.037 -0.170 0.000 1.197 270 A CB -1.075 17.739 19.000 -0.311 0.000 1.073 270 A HN 0.754 nan 8.150 nan 0.000 0.871 271 R N 0.522 121.026 120.500 0.007 0.000 2.117 271 R HA -0.146 4.346 4.340 0.254 0.000 0.243 271 R C 2.061 178.389 176.300 0.047 0.000 1.143 271 R CA 2.994 59.107 56.100 0.023 0.000 0.968 271 R CB -0.647 29.682 30.300 0.048 0.000 0.863 271 R HN 1.073 nan 8.270 nan 0.000 0.444 272 T N -4.667 109.945 114.554 0.096 0.000 3.086 272 T HA 0.333 4.836 4.350 0.254 0.000 0.250 272 T C 1.157 175.998 174.700 0.235 0.000 1.074 272 T CA 0.226 62.428 62.100 0.169 0.000 0.988 272 T CB 0.880 69.896 68.868 0.246 0.000 0.988 272 T HN 0.410 nan 8.240 nan 0.000 0.530 273 G N 1.098 109.956 108.800 0.098 0.000 2.192 273 G HA2 -0.118 3.994 3.960 0.254 0.000 0.193 273 G HA3 -0.118 3.994 3.960 0.254 0.000 0.193 273 G C 0.025 174.848 174.900 -0.128 0.000 0.999 273 G CA -0.501 44.621 45.100 0.036 0.000 0.659 273 G HN 0.598 nan 8.290 nan 0.000 0.503 274 R N -1.915 118.507 120.500 -0.130 0.000 2.869 274 R HA 0.528 5.021 4.340 0.254 0.000 0.263 274 R C 0.525 176.794 176.300 -0.051 0.000 1.066 274 R CA -0.830 55.161 56.100 -0.182 0.000 0.960 274 R CB -0.094 30.034 30.300 -0.286 0.000 1.221 274 R HN 0.105 nan 8.270 nan 0.000 0.474 275 W N 0.391 121.686 121.300 -0.009 0.000 2.363 275 W HA 0.047 4.857 4.660 0.249 0.000 0.296 275 W C 0.424 177.043 176.519 0.166 0.000 1.212 275 W CA 0.884 58.277 57.345 0.079 0.000 1.260 275 W CB 0.303 29.787 29.460 0.040 0.000 1.131 275 W HN 0.102 nan 8.180 nan 0.000 0.530 276 L N -1.517 119.923 121.223 0.362 0.000 2.422 276 L HA 0.392 4.885 4.340 0.254 0.000 0.264 276 L C 0.935 177.920 176.870 0.192 0.000 0.984 276 L CA -0.634 54.357 54.840 0.252 0.000 0.819 276 L CB 1.597 43.790 42.059 0.223 0.000 1.330 276 L HN -0.268 nan 8.230 nan 0.000 0.410 277 A N 1.835 124.781 122.820 0.209 0.000 2.070 277 A HA -0.066 4.406 4.320 0.254 0.000 0.220 277 A C 1.820 179.589 177.584 0.308 0.000 1.159 277 A CA 1.368 53.585 52.037 0.300 0.000 0.656 277 A CB -0.156 18.993 19.000 0.248 0.000 0.800 277 A HN 0.517 nan 8.150 nan 0.000 0.453 278 V N 0.388 120.426 119.914 0.206 0.000 2.809 278 V HA -0.171 4.102 4.120 0.254 0.000 0.256 278 V C 1.689 177.878 176.094 0.157 0.000 1.080 278 V CA 2.061 64.467 62.300 0.177 0.000 1.102 278 V CB -0.597 31.282 31.823 0.094 0.000 0.705 278 V HN 0.508 nan 8.190 nan 0.000 0.475 279 D N -0.875 119.600 120.400 0.124 0.000 2.263 279 D HA -0.181 4.612 4.640 0.254 0.000 0.208 279 D C 1.823 178.143 176.300 0.033 0.000 0.971 279 D CA 1.172 55.203 54.000 0.052 0.000 0.867 279 D CB -0.185 40.618 40.800 0.005 0.000 0.929 279 D HN 0.541 nan 8.370 nan 0.000 0.492 280 Y N 1.062 121.408 120.300 0.077 0.000 2.333 280 Y HA -0.095 4.607 4.550 0.253 0.000 0.290 280 Y C 1.801 177.736 175.900 0.059 0.000 1.144 280 Y CA 1.044 59.183 58.100 0.065 0.000 1.228 280 Y CB 0.153 38.654 38.460 0.069 0.000 0.985 280 Y HN 0.049 nan 8.280 nan 0.000 0.542 281 E N -0.942 119.388 120.200 0.218 0.000 2.548 281 E HA 0.059 4.562 4.350 0.254 0.000 0.206 281 E C -0.245 176.415 176.600 0.099 0.000 1.005 281 E CA -0.102 56.385 56.400 0.146 0.000 0.951 281 E CB 0.168 29.952 29.700 0.140 0.000 1.035 281 E HN 0.289 nan 8.360 nan 0.000 0.470 282 N N 0.981 119.730 118.700 0.083 0.000 2.740 282 N HA -0.148 4.745 4.740 0.254 0.000 0.248 282 N C -1.026 174.511 175.510 0.045 0.000 1.062 282 N CA 0.401 53.479 53.050 0.047 0.000 0.704 282 N CB -0.732 37.774 38.487 0.033 0.000 0.968 282 N HN -0.018 nan 8.380 nan 0.000 0.547 283 V N 0.868 120.821 119.914 0.064 0.000 2.483 283 V HA 0.353 4.626 4.120 0.254 0.000 0.295 283 V C 0.755 176.854 176.094 0.008 0.000 1.035 283 V CA -0.566 61.776 62.300 0.070 0.000 0.896 283 V CB 2.144 34.061 31.823 0.157 0.000 0.986 283 V HN 0.138 nan 8.190 nan 0.000 0.447 284 R N 5.388 125.875 120.500 -0.022 0.000 2.272 284 R HA 0.426 4.919 4.340 0.254 0.000 0.323 284 R C -2.646 173.560 176.300 -0.157 0.000 1.002 284 R CA -1.621 54.429 56.100 -0.084 0.000 0.900 284 R CB 1.519 31.755 30.300 -0.106 0.000 1.151 284 R HN 0.483 nan 8.270 nan 0.000 0.507 285 P HA 0.059 nan 4.420 nan 0.000 0.273 285 P C -0.234 176.906 177.300 -0.267 0.000 1.250 285 P CA -0.309 62.383 63.100 -0.680 0.000 0.793 285 P CB 0.869 32.045 31.700 -0.874 0.000 1.011 286 D N -0.085 120.148 120.400 -0.279 0.000 2.213 286 D HA 0.072 4.865 4.640 0.254 0.000 0.205 286 D C 0.660 176.803 176.300 -0.263 0.000 0.961 286 D CA 1.368 55.255 54.000 -0.188 0.000 0.853 286 D CB 0.305 40.971 40.800 -0.224 0.000 0.967 286 D HN 0.280 nan 8.370 nan 0.000 0.496 287 I N 0.834 121.191 120.570 -0.356 0.000 2.619 287 I HA 0.228 4.551 4.170 0.254 0.000 0.292 287 I C -0.897 174.948 176.117 -0.453 0.000 1.100 287 I CA -0.810 60.238 61.300 -0.419 0.000 1.043 287 I CB 3.183 40.984 38.000 -0.332 0.000 1.239 287 I HN -0.396 nan 8.210 nan 0.000 0.420 288 V N 6.430 126.023 119.914 -0.536 0.000 2.540 288 V HA 0.490 4.763 4.120 0.254 0.000 0.302 288 V C -0.257 175.621 176.094 -0.361 0.000 1.035 288 V CA -0.585 61.448 62.300 -0.445 0.000 0.873 288 V CB 2.224 33.743 31.823 -0.508 0.000 0.992 288 V HN 0.444 nan 8.190 nan 0.000 0.428 289 L N 5.935 127.001 121.223 -0.262 0.000 2.296 289 L HA 0.654 5.146 4.340 0.254 0.000 0.286 289 L C -0.762 176.018 176.870 -0.150 0.000 1.023 289 L CA -0.374 54.354 54.840 -0.186 0.000 0.812 289 L CB 1.422 43.398 42.059 -0.139 0.000 1.223 289 L HN 0.392 nan 8.230 nan 0.000 0.421 290 L N 2.233 123.381 121.223 -0.126 0.000 2.341 290 L HA 0.944 5.437 4.340 0.254 0.000 0.267 290 L C 0.353 177.228 176.870 0.009 0.000 1.009 290 L CA -0.414 54.381 54.840 -0.074 0.000 0.819 290 L CB 2.124 44.102 42.059 -0.136 0.000 1.323 290 L HN 0.771 nan 8.230 nan 0.000 0.425 291 G N -0.285 108.546 108.800 0.052 0.000 2.604 291 G HA2 0.325 4.438 3.960 0.254 0.000 0.242 291 G HA3 0.325 4.438 3.960 0.254 0.000 0.242 291 G C -0.549 174.410 174.900 0.097 0.000 1.208 291 G CA -0.087 45.061 45.100 0.081 0.000 0.912 291 G HN 0.545 nan 8.290 nan 0.000 0.502 292 K N -1.039 119.421 120.400 0.101 0.000 4.822 292 K HA -0.386 4.086 4.320 0.254 0.000 0.252 292 K C 2.100 178.759 176.600 0.097 0.000 0.687 292 K CA 2.390 58.739 56.287 0.103 0.000 0.808 292 K CB -1.465 31.103 32.500 0.112 0.000 0.777 292 K HN 1.122 nan 8.250 nan 0.000 0.840 293 A N 0.813 123.691 122.820 0.096 0.000 2.235 293 A HA 0.052 4.525 4.320 0.254 0.000 0.208 293 A C 1.794 179.450 177.584 0.120 0.000 1.172 293 A CA 0.982 53.072 52.037 0.089 0.000 0.786 293 A CB -0.199 18.847 19.000 0.078 0.000 0.804 293 A HN 0.379 nan 8.150 nan 0.000 0.479 294 L N 0.470 121.777 121.223 0.141 0.000 2.450 294 L HA -0.071 4.422 4.340 0.254 0.000 0.224 294 L C 1.990 178.958 176.870 0.163 0.000 1.149 294 L CA 2.264 57.212 54.840 0.180 0.000 0.816 294 L CB -0.214 41.954 42.059 0.181 0.000 0.932 294 L HN 0.431 nan 8.230 nan 0.000 0.449 295 S N -2.886 112.892 115.700 0.130 0.000 2.666 295 S HA 0.384 5.007 4.470 0.254 0.000 0.239 295 S C 1.332 175.990 174.600 0.098 0.000 1.031 295 S CA 0.073 58.344 58.200 0.118 0.000 1.015 295 S CB 0.142 63.430 63.200 0.145 0.000 0.981 295 S HN 0.576 nan 8.310 nan 0.000 0.547 296 G N 1.223 110.071 108.800 0.080 0.000 2.225 296 G HA2 0.066 4.179 3.960 0.254 0.000 0.267 296 G HA3 0.066 4.179 3.960 0.254 0.000 0.267 296 G C 1.158 176.085 174.900 0.044 0.000 1.024 296 G CA 0.405 45.534 45.100 0.049 0.000 0.784 296 G HN 1.929 nan 8.290 nan 0.000 0.507 297 G N -2.333 106.501 108.800 0.057 0.000 2.143 297 G HA2 -0.157 3.955 3.960 0.254 0.000 0.249 297 G HA3 -0.157 3.955 3.960 0.254 0.000 0.249 297 G C 0.855 175.803 174.900 0.080 0.000 0.981 297 G CA 0.860 45.992 45.100 0.053 0.000 0.665 297 G HN 1.256 nan 8.290 nan 0.000 0.528 298 L N -1.519 119.770 121.223 0.110 0.000 2.590 298 L HA 0.590 5.082 4.340 0.254 0.000 0.227 298 L C 0.349 177.339 176.870 0.201 0.000 1.099 298 L CA 0.482 55.405 54.840 0.137 0.000 0.872 298 L CB 0.237 42.381 42.059 0.142 0.000 1.088 298 L HN 0.403 nan 8.230 nan 0.000 0.479 299 Y N -1.376 118.940 120.300 0.028 0.000 2.573 299 Y HA 0.349 4.919 4.550 0.034 0.000 0.328 299 Y C -2.704 173.204 175.900 0.013 0.000 1.170 299 Y CA -2.088 56.021 58.100 0.015 0.000 1.078 299 Y CB 1.577 40.044 38.460 0.012 0.000 1.341 299 Y HN -0.226 nan 8.280 nan 0.000 0.459 300 P HA 0.347 nan 4.420 nan 0.000 0.279 300 P C -1.468 175.956 177.300 0.206 0.000 1.318 300 P CA 0.089 63.210 63.100 0.035 0.000 0.819 300 P CB 0.621 32.258 31.700 -0.105 0.000 0.927 301 V N 3.211 123.236 119.914 0.184 0.000 2.638 301 V HA 0.653 4.925 4.120 0.254 0.000 0.306 301 V C -0.051 176.116 176.094 0.121 0.000 1.052 301 V CA -0.405 61.984 62.300 0.149 0.000 0.885 301 V CB 2.151 34.032 31.823 0.097 0.000 0.999 301 V HN 0.573 nan 8.190 nan 0.000 0.424 302 S N 3.051 118.819 115.700 0.113 0.000 2.618 302 S HA 0.998 5.621 4.470 0.254 0.000 0.277 302 S C -0.780 173.884 174.600 0.108 0.000 1.138 302 S CA -0.262 57.998 58.200 0.100 0.000 0.844 302 S CB 2.440 65.690 63.200 0.085 0.000 1.127 302 S HN 1.706 nan 8.310 nan 0.000 0.474 303 A N 0.751 123.613 122.820 0.069 0.000 2.549 303 A HA 0.782 5.254 4.320 0.254 0.000 0.297 303 A C -1.487 176.068 177.584 -0.049 0.000 1.061 303 A CA -0.763 51.304 52.037 0.049 0.000 0.690 303 A CB 1.736 20.787 19.000 0.086 0.000 1.287 303 A HN 1.225 nan 8.150 nan 0.000 0.402 304 V N 2.373 122.248 119.914 -0.064 0.000 2.407 304 V HA 0.454 4.726 4.120 0.254 0.000 0.291 304 V C -0.678 175.297 176.094 -0.198 0.000 1.018 304 V CA -0.162 62.052 62.300 -0.144 0.000 0.842 304 V CB 1.059 32.820 31.823 -0.103 0.000 0.996 304 V HN 0.713 nan 8.190 nan 0.000 0.426 305 L N 5.869 126.882 121.223 -0.350 0.000 2.307 305 L HA 0.895 5.387 4.340 0.254 0.000 0.284 305 L C -0.185 176.284 176.870 -0.668 0.000 1.023 305 L CA -0.227 54.329 54.840 -0.474 0.000 0.810 305 L CB 1.644 43.328 42.059 -0.626 0.000 1.231 305 L HN 0.931 nan 8.230 nan 0.000 0.423 306 C N -1.045 118.007 119.300 -0.413 0.000 3.275 306 C HA 0.513 5.125 4.460 0.254 0.000 0.340 306 C C -1.038 173.940 174.990 -0.020 0.000 1.366 306 C CA -1.156 57.695 59.018 -0.278 0.000 1.227 306 C CB 1.372 28.964 27.740 -0.248 0.000 1.512 306 C HN 0.667 nan 8.230 nan 0.000 0.461 307 D N 0.961 121.366 120.400 0.007 0.000 2.383 307 D HA 0.242 5.034 4.640 0.254 0.000 0.248 307 D C 0.795 177.180 176.300 0.141 0.000 1.170 307 D CA -0.162 53.826 54.000 -0.020 0.000 0.977 307 D CB 0.757 41.431 40.800 -0.210 0.000 1.120 307 D HN 0.619 nan 8.370 nan 0.000 0.481 308 D N 0.187 120.808 120.400 0.369 0.000 2.133 308 D HA -0.177 4.615 4.640 0.254 0.000 0.195 308 D C 1.407 177.804 176.300 0.161 0.000 0.997 308 D CA 1.089 55.228 54.000 0.232 0.000 0.840 308 D CB -0.104 40.812 40.800 0.194 0.000 0.947 308 D HN 0.524 nan 8.370 nan 0.000 0.452 309 D N 0.165 120.666 120.400 0.169 0.000 2.263 309 D HA -0.145 4.647 4.640 0.254 0.000 0.208 309 D C 2.086 178.523 176.300 0.229 0.000 0.971 309 D CA 0.626 54.735 54.000 0.181 0.000 0.867 309 D CB -0.365 40.550 40.800 0.191 0.000 0.929 309 D HN 0.336 nan 8.370 nan 0.000 0.492 310 I N -0.864 119.785 120.570 0.132 0.000 2.810 310 I HA -0.018 4.304 4.170 0.254 0.000 0.262 310 I C 2.360 178.528 176.117 0.086 0.000 1.131 310 I CA 0.078 61.434 61.300 0.094 0.000 1.453 310 I CB -0.116 37.802 38.000 -0.137 0.000 1.161 310 I HN -0.141 nan 8.210 nan 0.000 0.444 311 M N 1.139 120.772 119.600 0.055 0.000 2.159 311 M HA -0.087 4.546 4.480 0.254 0.000 0.263 311 M C 1.807 178.149 176.300 0.069 0.000 1.063 311 M CA 1.907 57.234 55.300 0.046 0.000 1.110 311 M CB -0.311 32.318 32.600 0.047 0.000 1.374 311 M HN 0.102 nan 8.290 nan 0.000 0.411 312 L N -0.337 120.939 121.223 0.088 0.000 2.627 312 L HA 0.012 4.505 4.340 0.254 0.000 0.233 312 L C 1.661 178.583 176.870 0.087 0.000 1.144 312 L CA 0.794 55.684 54.840 0.082 0.000 0.892 312 L CB -1.254 40.852 42.059 0.077 0.000 1.039 312 L HN 0.462 nan 8.230 nan 0.000 0.442 313 T N -2.907 111.710 114.554 0.105 0.000 3.035 313 T HA 0.057 4.560 4.350 0.254 0.000 0.268 313 T C 0.877 175.632 174.700 0.091 0.000 1.109 313 T CA 0.332 62.497 62.100 0.108 0.000 1.119 313 T CB -0.128 68.832 68.868 0.153 0.000 0.900 313 T HN 0.121 nan 8.240 nan 0.000 0.503 314 I N 1.956 122.573 120.570 0.079 0.000 2.304 314 I HA 0.394 4.716 4.170 0.254 0.000 0.291 314 I C -0.095 176.066 176.117 0.072 0.000 1.018 314 I CA -0.992 60.352 61.300 0.074 0.000 1.260 314 I CB 1.303 39.338 38.000 0.059 0.000 1.390 314 I HN -0.046 nan 8.210 nan 0.000 0.475 315 K N 7.324 127.766 120.400 0.070 0.000 2.109 315 K HA 0.453 4.925 4.320 0.254 0.000 0.243 315 K C -2.417 174.216 176.600 0.055 0.000 1.006 315 K CA -1.519 54.803 56.287 0.059 0.000 0.917 315 K CB 0.151 32.682 32.500 0.052 0.000 1.081 315 K HN 0.191 nan 8.250 nan 0.000 0.468 316 P HA 0.055 nan 4.420 nan 0.000 0.264 316 P C 0.273 177.587 177.300 0.024 0.000 1.193 316 P CA 0.892 64.009 63.100 0.028 0.000 0.763 316 P CB 0.527 32.238 31.700 0.019 0.000 0.810 317 G N 2.739 111.549 108.800 0.017 0.000 2.176 317 G HA2 -0.290 3.823 3.960 0.254 0.000 0.253 317 G HA3 -0.290 3.823 3.960 0.254 0.000 0.253 317 G C 0.847 175.768 174.900 0.036 0.000 0.979 317 G CA 0.033 45.140 45.100 0.011 0.000 0.641 317 G HN 0.566 nan 8.290 nan 0.000 0.530 318 E N -0.525 119.715 120.200 0.067 0.000 2.442 318 E HA 0.133 4.635 4.350 0.254 0.000 0.195 318 E C 0.673 177.377 176.600 0.175 0.000 1.030 318 E CA 0.267 56.727 56.400 0.100 0.000 0.869 318 E CB 0.317 30.077 29.700 0.099 0.000 0.857 318 E HN 0.681 nan 8.360 nan 0.000 0.505 319 H N -1.256 117.829 119.070 0.026 0.000 3.094 319 H HA 0.467 5.176 4.556 0.254 0.000 0.346 319 H C -0.965 174.375 175.328 0.019 0.000 1.238 319 H CA -0.102 55.964 56.048 0.029 0.000 1.209 319 H CB 1.912 31.698 29.762 0.040 0.000 1.911 319 H HN 0.167 nan 8.280 nan 0.000 0.540 320 G N 0.707 109.161 108.800 -0.577 0.000 2.428 320 G HA2 0.419 4.531 3.960 0.254 0.000 0.304 320 G HA3 0.419 4.531 3.960 0.254 0.000 0.304 320 G C -1.728 172.977 174.900 -0.325 0.000 1.303 320 G CA 0.079 44.975 45.100 -0.339 0.000 0.825 320 G HN 0.609 nan 8.290 nan 0.000 0.484 321 S N -2.122 113.488 115.700 -0.150 0.000 2.556 321 S HA 0.537 5.160 4.470 0.254 0.000 0.280 321 S C 0.991 175.578 174.600 -0.021 0.000 1.141 321 S CA 0.611 58.772 58.200 -0.065 0.000 0.883 321 S CB 1.229 64.416 63.200 -0.021 0.000 1.103 321 S HN 0.864 nan 8.310 nan 0.000 0.453 322 T N 3.141 117.705 114.554 0.017 0.000 2.622 322 T HA -0.082 4.420 4.350 0.254 0.000 0.266 322 T C 0.978 175.654 174.700 -0.038 0.000 1.047 322 T CA 1.893 63.982 62.100 -0.019 0.000 1.159 322 T CB -0.527 68.352 68.868 0.018 0.000 0.863 322 T HN 0.704 nan 8.240 nan 0.000 0.422 323 Y N 1.305 121.613 120.300 0.014 0.000 2.490 323 Y HA 0.350 5.046 4.550 0.243 0.000 0.281 323 Y C 1.746 177.679 175.900 0.055 0.000 1.174 323 Y CA -0.803 57.328 58.100 0.053 0.000 1.295 323 Y CB -0.298 38.216 38.460 0.090 0.000 1.062 323 Y HN 0.170 nan 8.280 nan 0.000 0.522 324 G N -0.153 108.738 108.800 0.151 0.000 2.334 324 G HA2 0.362 4.474 3.960 0.254 0.000 0.261 324 G HA3 0.362 4.474 3.960 0.254 0.000 0.261 324 G C 1.030 175.967 174.900 0.062 0.000 1.257 324 G CA 0.331 45.493 45.100 0.103 0.000 0.935 324 G HN 0.565 nan 8.290 nan 0.000 0.480 325 G N 1.865 110.694 108.800 0.048 0.000 2.141 325 G HA2 -0.296 3.816 3.960 0.254 0.000 0.242 325 G HA3 -0.296 3.816 3.960 0.254 0.000 0.242 325 G C 0.467 175.358 174.900 -0.015 0.000 0.982 325 G CA 0.286 45.395 45.100 0.015 0.000 0.662 325 G HN 1.424 nan 8.290 nan 0.000 0.527 326 N N 0.241 118.936 118.700 -0.009 0.000 2.416 326 N HA 0.432 5.324 4.740 0.254 0.000 0.246 326 N C -0.924 174.529 175.510 -0.095 0.000 1.260 326 N CA -0.514 52.519 53.050 -0.028 0.000 0.897 326 N CB 0.779 39.289 38.487 0.038 0.000 1.110 326 N HN 0.074 nan 8.380 nan 0.000 0.439 327 P HA -0.155 nan 4.420 nan 0.000 0.216 327 P C 1.311 178.528 177.300 -0.138 0.000 1.150 327 P CA 0.598 63.655 63.100 -0.072 0.000 0.837 327 P CB 0.097 31.781 31.700 -0.027 0.000 0.786 328 L N -0.283 120.830 121.223 -0.184 0.000 2.027 328 L HA 0.011 4.504 4.340 0.254 0.000 0.206 328 L C 2.344 178.912 176.870 -0.505 0.000 1.074 328 L CA 2.329 57.002 54.840 -0.279 0.000 0.745 328 L CB -1.712 40.208 42.059 -0.232 0.000 0.898 328 L HN -0.039 nan 8.230 nan 0.000 0.433 329 G N -1.570 106.751 108.800 -0.799 0.000 2.418 329 G HA2 -0.260 3.853 3.960 0.254 0.000 0.217 329 G HA3 -0.260 3.853 3.960 0.254 0.000 0.217 329 G C 1.647 176.284 174.900 -0.439 0.000 1.158 329 G CA 0.988 45.606 45.100 -0.803 0.000 0.771 329 G HN 0.522 nan 8.290 nan 0.000 0.545 330 C N 0.073 119.127 119.300 -0.410 0.000 2.429 330 C HA 0.039 4.652 4.460 0.254 0.000 0.277 330 C C 2.966 177.824 174.990 -0.219 0.000 1.262 330 C CA 0.509 59.259 59.018 -0.448 0.000 1.733 330 C CB -0.687 26.876 27.740 -0.295 0.000 2.010 330 C HN 0.338 nan 8.230 nan 0.000 0.483 331 R N 0.998 121.406 120.500 -0.154 0.000 2.073 331 R HA -0.115 4.377 4.340 0.254 0.000 0.234 331 R C 2.327 178.591 176.300 -0.060 0.000 1.134 331 R CA 1.882 57.933 56.100 -0.081 0.000 0.952 331 R CB -1.348 28.910 30.300 -0.070 0.000 0.850 331 R HN 0.623 nan 8.270 nan 0.000 0.433 332 V N -1.354 118.509 119.914 -0.084 0.000 2.626 332 V HA -0.021 4.252 4.120 0.254 0.000 0.252 332 V C 2.200 178.304 176.094 0.017 0.000 1.067 332 V CA 1.761 64.048 62.300 -0.022 0.000 1.081 332 V CB -0.787 31.035 31.823 -0.000 0.000 0.686 332 V HN 0.185 nan 8.190 nan 0.000 0.468 333 A N 0.771 123.588 122.820 -0.005 0.000 1.897 333 A HA 0.029 4.501 4.320 0.254 0.000 0.215 333 A C 2.173 179.887 177.584 0.216 0.000 1.181 333 A CA 1.861 53.966 52.037 0.113 0.000 0.620 333 A CB -0.610 18.428 19.000 0.064 0.000 0.821 333 A HN 0.570 nan 8.150 nan 0.000 0.443 334 I N -0.068 120.601 120.570 0.164 0.000 2.127 334 I HA -0.318 4.005 4.170 0.254 0.000 0.241 334 I C 3.003 179.110 176.117 -0.016 0.000 1.075 334 I CA 1.249 62.570 61.300 0.036 0.000 1.334 334 I CB -0.391 37.553 38.000 -0.093 0.000 1.040 334 I HN 0.355 nan 8.210 nan 0.000 0.405 335 A N 0.652 123.471 122.820 -0.001 0.000 1.902 335 A HA -0.179 4.294 4.320 0.254 0.000 0.217 335 A C 2.519 180.125 177.584 0.037 0.000 1.181 335 A CA 1.937 53.980 52.037 0.010 0.000 0.623 335 A CB -0.869 18.144 19.000 0.021 0.000 0.818 335 A HN 0.460 nan 8.150 nan 0.000 0.443 336 A N -0.533 122.328 122.820 0.069 0.000 1.933 336 A HA 0.016 4.489 4.320 0.254 0.000 0.218 336 A C 2.163 179.834 177.584 0.145 0.000 1.175 336 A CA 1.421 53.503 52.037 0.075 0.000 0.628 336 A CB -0.487 18.575 19.000 0.103 0.000 0.814 336 A HN 0.474 nan 8.150 nan 0.000 0.444 337 L N -0.965 120.405 121.223 0.244 0.000 2.072 337 L HA -0.147 4.346 4.340 0.254 0.000 0.205 337 L C 2.580 179.670 176.870 0.366 0.000 1.079 337 L CA 1.388 56.458 54.840 0.384 0.000 0.752 337 L CB -0.529 41.848 42.059 0.530 0.000 0.906 337 L HN 0.443 nan 8.230 nan 0.000 0.436 338 E N -0.338 120.013 120.200 0.252 0.000 2.118 338 E HA -0.204 4.299 4.350 0.254 0.000 0.195 338 E C 2.247 178.921 176.600 0.123 0.000 0.992 338 E CA 1.284 57.798 56.400 0.190 0.000 0.804 338 E CB -0.078 29.663 29.700 0.069 0.000 0.741 338 E HN 0.252 nan 8.360 nan 0.000 0.458 339 V N 1.388 121.327 119.914 0.042 0.000 2.407 339 V HA -0.257 4.015 4.120 0.254 0.000 0.248 339 V C 2.220 178.299 176.094 -0.026 0.000 1.055 339 V CA 1.471 63.734 62.300 -0.062 0.000 1.049 339 V CB -0.400 31.230 31.823 -0.322 0.000 0.662 339 V HN 0.256 nan 8.190 nan 0.000 0.455 340 L N -0.450 120.788 121.223 0.026 0.000 2.093 340 L HA -0.157 4.335 4.340 0.254 0.000 0.208 340 L C 2.473 179.292 176.870 -0.085 0.000 1.085 340 L CA 1.730 56.534 54.840 -0.060 0.000 0.755 340 L CB -0.479 41.534 42.059 -0.075 0.000 0.904 340 L HN 0.371 nan 8.230 nan 0.000 0.435 341 E N 0.545 120.818 120.200 0.122 0.000 2.008 341 E HA -0.206 4.297 4.350 0.254 0.000 0.191 341 E C 2.044 178.690 176.600 0.076 0.000 0.986 341 E CA 1.071 57.572 56.400 0.170 0.000 0.807 341 E CB 0.062 29.961 29.700 0.332 0.000 0.766 341 E HN 0.401 nan 8.360 nan 0.000 0.450 342 E N 0.291 120.542 120.200 0.084 0.000 2.171 342 E HA -0.223 4.279 4.350 0.254 0.000 0.197 342 E C 1.476 178.099 176.600 0.037 0.000 0.997 342 E CA 1.284 57.721 56.400 0.060 0.000 0.810 342 E CB -0.037 29.704 29.700 0.067 0.000 0.738 342 E HN 0.365 nan 8.360 nan 0.000 0.467 343 E N 0.252 120.464 120.200 0.020 0.000 2.463 343 E HA 0.062 4.564 4.350 0.254 0.000 0.193 343 E C -0.346 176.241 176.600 -0.023 0.000 1.041 343 E CA -0.234 56.173 56.400 0.012 0.000 0.879 343 E CB 0.168 29.885 29.700 0.030 0.000 0.997 343 E HN 0.201 nan 8.360 nan 0.000 0.478 344 N N 1.284 119.955 118.700 -0.049 0.000 2.716 344 N HA -0.225 4.667 4.740 0.254 0.000 0.250 344 N C 0.768 176.212 175.510 -0.110 0.000 1.033 344 N CA 0.409 53.407 53.050 -0.086 0.000 0.727 344 N CB -1.154 37.303 38.487 -0.050 0.000 0.950 344 N HN 0.350 nan 8.380 nan 0.000 0.541 345 L N -0.496 120.644 121.223 -0.138 0.000 2.191 345 L HA -0.160 4.332 4.340 0.254 0.000 0.212 345 L C 2.565 179.340 176.870 -0.158 0.000 1.103 345 L CA 1.577 56.339 54.840 -0.129 0.000 0.769 345 L CB -0.373 41.610 42.059 -0.126 0.000 0.908 345 L HN 0.397 nan 8.230 nan 0.000 0.438 346 A N 0.130 122.802 122.820 -0.248 0.000 1.858 346 A HA -0.264 4.208 4.320 0.254 0.000 0.216 346 A C 2.271 179.770 177.584 -0.141 0.000 1.190 346 A CA 1.889 53.782 52.037 -0.240 0.000 0.617 346 A CB -0.538 18.233 19.000 -0.383 0.000 0.827 346 A HN 0.423 nan 8.150 nan 0.000 0.443 347 E N -0.398 119.725 120.200 -0.128 0.000 2.085 347 E HA -0.223 4.279 4.350 0.254 0.000 0.194 347 E C 2.088 178.660 176.600 -0.048 0.000 0.994 347 E CA 1.198 57.553 56.400 -0.074 0.000 0.801 347 E CB -0.213 29.448 29.700 -0.065 0.000 0.743 347 E HN 0.730 nan 8.360 nan 0.000 0.453 348 N N -0.243 118.425 118.700 -0.053 0.000 2.084 348 N HA -0.181 4.711 4.740 0.254 0.000 0.190 348 N C 1.882 177.372 175.510 -0.032 0.000 1.030 348 N CA 1.112 54.141 53.050 -0.036 0.000 0.849 348 N CB -0.059 38.406 38.487 -0.036 0.000 1.012 348 N HN 0.139 nan 8.380 nan 0.000 0.423 349 A N 0.849 123.643 122.820 -0.044 0.000 1.908 349 A HA -0.202 4.271 4.320 0.254 0.000 0.218 349 A C 1.984 179.568 177.584 0.000 0.000 1.181 349 A CA 1.847 53.866 52.037 -0.030 0.000 0.627 349 A CB -0.777 18.201 19.000 -0.037 0.000 0.818 349 A HN 0.435 nan 8.150 nan 0.000 0.445 350 D N -0.440 119.965 120.400 0.008 0.000 2.084 350 D HA -0.139 4.654 4.640 0.254 0.000 0.194 350 D C 1.973 178.292 176.300 0.031 0.000 0.990 350 D CA 1.643 55.670 54.000 0.045 0.000 0.826 350 D CB -0.183 40.642 40.800 0.042 0.000 0.971 350 D HN 0.467 nan 8.370 nan 0.000 0.453 351 K N -0.206 120.202 120.400 0.013 0.000 2.026 351 K HA -0.056 4.416 4.320 0.254 0.000 0.208 351 K C 2.345 178.949 176.600 0.007 0.000 1.048 351 K CA 0.772 57.065 56.287 0.010 0.000 0.929 351 K CB -0.174 32.327 32.500 0.003 0.000 0.713 351 K HN 0.233 nan 8.250 nan 0.000 0.439 352 L N 0.168 121.390 121.223 -0.001 0.000 2.275 352 L HA -0.072 4.421 4.340 0.254 0.000 0.215 352 L C 2.455 179.324 176.870 -0.003 0.000 1.119 352 L CA 0.950 55.786 54.840 -0.006 0.000 0.790 352 L CB -0.746 41.302 42.059 -0.018 0.000 0.919 352 L HN 0.370 nan 8.230 nan 0.000 0.443 353 G N 0.458 109.261 108.800 0.005 0.000 2.408 353 G HA2 -0.195 3.918 3.960 0.254 0.000 0.217 353 G HA3 -0.195 3.918 3.960 0.254 0.000 0.217 353 G C 1.551 176.462 174.900 0.018 0.000 1.150 353 G CA 0.234 45.343 45.100 0.015 0.000 0.776 353 G HN 0.136 nan 8.290 nan 0.000 0.542 354 I N 0.954 121.535 120.570 0.018 0.000 2.179 354 I HA -0.116 4.206 4.170 0.254 0.000 0.242 354 I C 2.796 178.919 176.117 0.010 0.000 1.088 354 I CA 1.034 62.344 61.300 0.017 0.000 1.357 354 I CB -0.776 37.235 38.000 0.019 0.000 1.051 354 I HN 0.194 nan 8.210 nan 0.000 0.409 355 I N 0.343 120.916 120.570 0.005 0.000 2.142 355 I HA -0.330 3.993 4.170 0.254 0.000 0.240 355 I C 2.692 178.805 176.117 -0.007 0.000 1.078 355 I CA 1.224 62.523 61.300 -0.002 0.000 1.343 355 I CB -0.386 37.611 38.000 -0.005 0.000 1.046 355 I HN 0.200 nan 8.210 nan 0.000 0.405 356 L N 0.653 121.872 121.223 -0.006 0.000 1.990 356 L HA -0.290 4.203 4.340 0.254 0.000 0.213 356 L C 2.902 179.769 176.870 -0.004 0.000 1.072 356 L CA 1.831 56.663 54.840 -0.012 0.000 0.755 356 L CB -0.365 41.696 42.059 0.004 0.000 0.889 356 L HN 0.229 nan 8.230 nan 0.000 0.432 357 R N -0.477 120.033 120.500 0.016 0.000 2.073 357 R HA -0.177 4.315 4.340 0.254 0.000 0.234 357 R C 2.035 178.345 176.300 0.018 0.000 1.134 357 R CA 1.724 57.841 56.100 0.028 0.000 0.952 357 R CB -0.261 30.058 30.300 0.031 0.000 0.850 357 R HN 0.480 nan 8.270 nan 0.000 0.433 358 N N 0.530 119.236 118.700 0.010 0.000 2.104 358 N HA -0.166 4.727 4.740 0.254 0.000 0.190 358 N C 1.528 177.039 175.510 0.002 0.000 1.024 358 N CA 1.220 54.275 53.050 0.007 0.000 0.853 358 N CB -0.148 38.342 38.487 0.004 0.000 1.008 358 N HN 0.232 nan 8.380 nan 0.000 0.424 359 E N 0.664 120.859 120.200 -0.008 0.000 2.107 359 E HA -0.017 4.485 4.350 0.254 0.000 0.191 359 E C 2.152 178.741 176.600 -0.018 0.000 0.982 359 E CA 0.292 56.681 56.400 -0.019 0.000 0.809 359 E CB -0.224 29.453 29.700 -0.038 0.000 0.756 359 E HN 0.410 nan 8.360 nan 0.000 0.459 360 L N 0.153 121.370 121.223 -0.012 0.000 2.291 360 L HA 0.012 4.505 4.340 0.254 0.000 0.214 360 L C 2.351 179.239 176.870 0.029 0.000 1.120 360 L CA 0.482 55.326 54.840 0.007 0.000 0.799 360 L CB -0.271 41.806 42.059 0.030 0.000 0.925 360 L HN 0.086 nan 8.230 nan 0.000 0.446 361 M N -0.781 118.833 119.600 0.024 0.000 2.619 361 M HA -0.101 4.531 4.480 0.254 0.000 0.251 361 M C 1.554 177.867 176.300 0.022 0.000 1.106 361 M CA 1.162 56.479 55.300 0.027 0.000 1.086 361 M CB -0.110 32.503 32.600 0.023 0.000 1.465 361 M HN 0.134 nan 8.290 nan 0.000 0.506 362 K N 0.291 120.700 120.400 0.015 0.000 2.356 362 K HA 0.216 4.689 4.320 0.254 0.000 0.195 362 K C 0.393 177.002 176.600 0.015 0.000 1.037 362 K CA 0.090 56.384 56.287 0.011 0.000 1.014 362 K CB 0.284 32.785 32.500 0.002 0.000 0.815 362 K HN 0.275 nan 8.250 nan 0.000 0.507 363 L N 3.628 124.865 121.223 0.023 0.000 2.461 363 L HA 0.074 4.567 4.340 0.254 0.000 0.272 363 L C -1.864 175.028 176.870 0.038 0.000 1.197 363 L CA -1.836 53.023 54.840 0.033 0.000 0.836 363 L CB -0.158 41.932 42.059 0.052 0.000 1.105 363 L HN -0.013 nan 8.230 nan 0.000 0.477 364 P HA -0.038 nan 4.420 nan 0.000 0.258 364 P C 0.243 177.572 177.300 0.047 0.000 1.172 364 P CA 0.205 63.322 63.100 0.028 0.000 0.762 364 P CB 0.647 32.353 31.700 0.010 0.000 0.764 365 S N 2.836 118.561 115.700 0.042 0.000 2.370 365 S HA -0.164 4.458 4.470 0.254 0.000 0.226 365 S C 1.250 175.888 174.600 0.064 0.000 1.033 365 S CA 1.309 59.540 58.200 0.051 0.000 1.011 365 S CB -0.600 62.623 63.200 0.038 0.000 0.852 365 S HN 0.552 nan 8.310 nan 0.000 0.457 366 D N 0.701 121.131 120.400 0.049 0.000 2.357 366 D HA -0.062 4.730 4.640 0.254 0.000 0.216 366 D C 1.432 177.786 176.300 0.090 0.000 0.973 366 D CA 0.798 54.830 54.000 0.052 0.000 0.912 366 D CB 0.012 40.825 40.800 0.021 0.000 0.900 366 D HN 0.314 nan 8.370 nan 0.000 0.501 367 V N -0.217 119.766 119.914 0.114 0.000 3.444 367 V HA -0.007 4.266 4.120 0.254 0.000 0.210 367 V C 0.708 176.965 176.094 0.272 0.000 1.217 367 V CA -0.015 62.426 62.300 0.236 0.000 1.302 367 V CB 0.658 32.545 31.823 0.107 0.000 1.341 367 V HN -0.173 nan 8.190 nan 0.000 0.522 368 V N 2.921 122.947 119.914 0.186 0.000 2.381 368 V HA 0.101 4.374 4.120 0.254 0.000 0.257 368 V C 1.715 177.867 176.094 0.098 0.000 1.057 368 V CA 1.052 63.438 62.300 0.142 0.000 1.013 368 V CB 0.307 32.206 31.823 0.127 0.000 1.069 368 V HN 0.802 nan 8.190 nan 0.000 0.484 369 T N 1.556 116.159 114.554 0.082 0.000 3.055 369 T HA 0.385 4.888 4.350 0.254 0.000 0.265 369 T C 0.573 175.302 174.700 0.047 0.000 1.111 369 T CA 0.653 62.788 62.100 0.059 0.000 1.118 369 T CB 0.275 69.171 68.868 0.046 0.000 0.909 369 T HN 0.953 nan 8.240 nan 0.000 0.501 370 A N -0.133 122.718 122.820 0.052 0.000 2.605 370 A HA 0.660 5.133 4.320 0.254 0.000 0.294 370 A C -1.629 175.992 177.584 0.061 0.000 1.062 370 A CA -0.773 51.292 52.037 0.047 0.000 0.682 370 A CB 1.639 20.661 19.000 0.036 0.000 1.278 370 A HN 0.291 nan 8.150 nan 0.000 0.410 371 V N 1.967 121.917 119.914 0.059 0.000 2.623 371 V HA 0.827 5.099 4.120 0.254 0.000 0.304 371 V C -0.280 175.850 176.094 0.059 0.000 1.054 371 V CA -0.489 61.855 62.300 0.074 0.000 0.882 371 V CB 1.795 33.661 31.823 0.072 0.000 1.002 371 V HN 1.234 nan 8.190 nan 0.000 0.424 372 R N 2.934 123.473 120.500 0.065 0.000 2.710 372 R HA 0.947 5.440 4.340 0.254 0.000 0.270 372 R C -0.299 176.033 176.300 0.054 0.000 1.021 372 R CA -0.420 55.709 56.100 0.049 0.000 0.889 372 R CB 2.348 32.672 30.300 0.040 0.000 1.243 372 R HN 1.283 nan 8.270 nan 0.000 0.464 373 G N 0.784 109.605 108.800 0.035 0.000 2.369 373 G HA2 0.221 4.333 3.960 0.254 0.000 0.293 373 G HA3 0.221 4.333 3.960 0.254 0.000 0.293 373 G C -1.903 173.001 174.900 0.006 0.000 1.301 373 G CA -1.015 44.105 45.100 0.034 0.000 0.913 373 G HN 0.483 nan 8.290 nan 0.000 0.540 374 K N -0.308 120.098 120.400 0.009 0.000 2.523 374 K HA 0.580 5.052 4.320 0.254 0.000 0.257 374 K C 0.749 177.376 176.600 0.045 0.000 0.932 374 K CA -0.007 56.271 56.287 -0.015 0.000 0.812 374 K CB 2.269 34.721 32.500 -0.079 0.000 1.326 374 K HN 2.053 nan 8.250 nan 0.000 0.433 375 G N 1.741 110.583 108.800 0.070 0.000 2.651 375 G HA2 -0.322 3.791 3.960 0.254 0.000 0.315 375 G HA3 -0.322 3.791 3.960 0.254 0.000 0.315 375 G C 0.043 174.965 174.900 0.036 0.000 1.258 375 G CA 0.159 45.303 45.100 0.073 0.000 1.002 375 G HN 0.419 nan 8.290 nan 0.000 0.551 376 L N 0.088 121.322 121.223 0.019 0.000 2.848 376 L HA 0.575 5.068 4.340 0.254 0.000 0.240 376 L C 0.275 177.146 176.870 0.000 0.000 1.232 376 L CA 0.023 54.855 54.840 -0.013 0.000 1.031 376 L CB 0.252 42.277 42.059 -0.057 0.000 1.338 376 L HN 0.488 nan 8.230 nan 0.000 0.509 377 L N 0.778 122.021 121.223 0.034 0.000 2.324 377 L HA 0.545 5.037 4.340 0.254 0.000 0.274 377 L C -0.655 176.253 176.870 0.063 0.000 1.012 377 L CA 0.149 55.017 54.840 0.047 0.000 0.859 377 L CB 0.364 42.457 42.059 0.056 0.000 1.224 377 L HN 0.106 nan 8.230 nan 0.000 0.429 378 N N 3.464 122.218 118.700 0.090 0.000 2.571 378 N HA 0.914 5.806 4.740 0.254 0.000 0.273 378 N C -1.449 174.136 175.510 0.124 0.000 1.340 378 N CA -0.545 52.578 53.050 0.122 0.000 0.789 378 N CB 2.316 40.906 38.487 0.171 0.000 1.514 378 N HN 0.571 nan 8.380 nan 0.000 0.499 379 A N 0.318 123.210 122.820 0.120 0.000 2.606 379 A HA 0.751 5.224 4.320 0.254 0.000 0.293 379 A C -1.289 176.356 177.584 0.101 0.000 1.082 379 A CA -0.690 51.377 52.037 0.050 0.000 0.685 379 A CB 1.179 20.179 19.000 -0.000 0.000 1.284 379 A HN 0.625 nan 8.150 nan 0.000 0.408 380 I N -1.402 119.204 120.570 0.060 0.000 2.689 380 I HA 0.843 5.165 4.170 0.254 0.000 0.299 380 I C -1.198 174.934 176.117 0.025 0.000 1.059 380 I CA -1.218 60.141 61.300 0.098 0.000 1.055 380 I CB 2.189 40.311 38.000 0.204 0.000 1.243 380 I HN 0.247 nan 8.210 nan 0.000 0.425 381 V N 5.908 125.840 119.914 0.031 0.000 2.370 381 V HA 0.393 4.666 4.120 0.254 0.000 0.283 381 V C 0.224 176.312 176.094 -0.010 0.000 1.023 381 V CA -0.519 61.780 62.300 -0.001 0.000 0.857 381 V CB 1.261 33.089 31.823 0.008 0.000 0.985 381 V HN 0.457 nan 8.190 nan 0.000 0.443 382 I N 4.304 124.824 120.570 -0.085 0.000 2.472 382 I HA 0.307 4.629 4.170 0.254 0.000 0.290 382 I C 0.540 176.533 176.117 -0.206 0.000 1.016 382 I CA -0.432 60.756 61.300 -0.186 0.000 1.348 382 I CB 1.293 39.040 38.000 -0.421 0.000 1.417 382 I HN 0.588 nan 8.210 nan 0.000 0.521 383 K N 5.366 125.691 120.400 -0.125 0.000 2.219 383 K HA 0.081 4.553 4.320 0.254 0.000 0.280 383 K C 0.175 176.641 176.600 -0.222 0.000 1.104 383 K CA -0.208 56.052 56.287 -0.045 0.000 0.925 383 K CB 0.117 32.715 32.500 0.164 0.000 1.261 383 K HN 0.501 nan 8.250 nan 0.000 0.445 384 E N 2.995 123.028 120.200 -0.278 0.000 2.383 384 E HA -0.044 4.459 4.350 0.254 0.000 0.257 384 E C -0.502 176.026 176.600 -0.119 0.000 1.079 384 E CA 0.322 56.530 56.400 -0.321 0.000 0.934 384 E CB 0.439 30.017 29.700 -0.204 0.000 0.978 384 E HN 0.558 nan 8.360 nan 0.000 0.462 385 T N 0.917 115.438 114.554 -0.055 0.000 2.926 385 T HA 0.311 4.814 4.350 0.254 0.000 0.289 385 T C 0.638 175.416 174.700 0.130 0.000 1.054 385 T CA -1.059 61.125 62.100 0.139 0.000 1.015 385 T CB 1.288 70.359 68.868 0.338 0.000 1.167 385 T HN 0.347 nan 8.240 nan 0.000 0.526 386 K N 0.060 120.533 120.400 0.122 0.000 2.589 386 K HA -0.042 4.431 4.320 0.254 0.000 0.195 386 K C 0.134 176.820 176.600 0.144 0.000 1.040 386 K CA 1.114 57.462 56.287 0.103 0.000 0.950 386 K CB -0.174 32.372 32.500 0.076 0.000 0.781 386 K HN 0.559 nan 8.250 nan 0.000 0.486 387 D N -1.361 119.184 120.400 0.241 0.000 2.479 387 D HA 0.043 4.835 4.640 0.254 0.000 0.221 387 D C -0.312 176.229 176.300 0.402 0.000 1.104 387 D CA 0.056 54.221 54.000 0.276 0.000 0.849 387 D CB 0.583 41.537 40.800 0.256 0.000 1.072 387 D HN 0.221 nan 8.370 nan 0.000 0.502 388 W N 1.277 122.594 121.300 0.029 0.000 3.066 388 W HA 0.507 5.319 4.660 0.254 0.000 0.330 388 W C -2.025 174.462 176.519 -0.053 0.000 1.253 388 W CA -1.059 56.276 57.345 -0.017 0.000 1.187 388 W CB 0.237 29.626 29.460 -0.119 0.000 1.434 388 W HN -0.068 nan 8.180 nan 0.000 0.572 389 D N -0.696 119.439 120.400 -0.440 0.000 2.692 389 D HA 0.548 5.340 4.640 0.254 0.000 0.303 389 D C 0.601 176.657 176.300 -0.407 0.000 1.278 389 D CA -0.227 53.448 54.000 -0.543 0.000 0.852 389 D CB 0.898 41.571 40.800 -0.211 0.000 1.375 389 D HN 0.423 nan 8.370 nan 0.000 0.453 390 A N -0.398 122.247 122.820 -0.293 0.000 1.972 390 A HA -0.112 4.361 4.320 0.254 0.000 0.219 390 A C 1.609 179.177 177.584 -0.026 0.000 1.169 390 A CA 1.191 53.127 52.037 -0.170 0.000 0.635 390 A CB -1.148 17.778 19.000 -0.123 0.000 0.810 390 A HN 0.673 nan 8.150 nan 0.000 0.446 391 W N 0.834 122.072 121.300 -0.104 0.000 2.381 391 W HA -0.130 4.682 4.660 0.253 0.000 0.301 391 W C 1.832 178.357 176.519 0.010 0.000 1.205 391 W CA 1.852 59.174 57.345 -0.038 0.000 1.285 391 W CB -0.169 29.285 29.460 -0.009 0.000 1.133 391 W HN 0.318 nan 8.180 nan 0.000 0.521 392 K N -0.108 120.379 120.400 0.145 0.000 2.097 392 K HA -0.152 4.320 4.320 0.254 0.000 0.205 392 K C 1.802 178.520 176.600 0.196 0.000 1.050 392 K CA 1.488 57.881 56.287 0.177 0.000 0.938 392 K CB -0.441 32.226 32.500 0.279 0.000 0.718 392 K HN -0.020 nan 8.250 nan 0.000 0.442 393 V N 0.738 120.687 119.914 0.058 0.000 2.427 393 V HA -0.300 3.972 4.120 0.254 0.000 0.248 393 V C 2.271 178.422 176.094 0.094 0.000 1.051 393 V CA 1.486 63.858 62.300 0.120 0.000 1.048 393 V CB -0.372 31.433 31.823 -0.030 0.000 0.666 393 V HN 0.441 nan 8.190 nan 0.000 0.456 394 C N -0.556 118.699 119.300 -0.075 0.000 2.435 394 C HA -0.035 4.578 4.460 0.254 0.000 0.279 394 C C 2.609 177.482 174.990 -0.195 0.000 1.321 394 C CA 0.518 59.434 59.018 -0.169 0.000 1.752 394 C CB -1.003 26.537 27.740 -0.334 0.000 1.959 394 C HN 0.513 nan 8.230 nan 0.000 0.500 395 L N 0.270 121.355 121.223 -0.230 0.000 2.056 395 L HA -0.129 4.363 4.340 0.254 0.000 0.207 395 L C 2.863 179.725 176.870 -0.014 0.000 1.078 395 L CA 1.428 56.169 54.840 -0.165 0.000 0.749 395 L CB -0.597 41.385 42.059 -0.128 0.000 0.901 395 L HN 0.324 nan 8.230 nan 0.000 0.433 396 R N -0.295 120.250 120.500 0.075 0.000 2.115 396 R HA -0.139 4.354 4.340 0.254 0.000 0.226 396 R C 2.208 178.555 176.300 0.077 0.000 1.100 396 R CA 0.791 56.943 56.100 0.087 0.000 0.980 396 R CB 0.002 30.378 30.300 0.128 0.000 0.875 396 R HN 0.152 nan 8.270 nan 0.000 0.445 397 L N 1.314 122.590 121.223 0.088 0.000 2.141 397 L HA -0.101 4.391 4.340 0.254 0.000 0.209 397 L C 2.418 179.332 176.870 0.074 0.000 1.094 397 L CA 1.627 56.510 54.840 0.073 0.000 0.763 397 L CB -0.674 41.428 42.059 0.072 0.000 0.908 397 L HN 0.148 nan 8.230 nan 0.000 0.437 398 R N -0.554 119.979 120.500 0.054 0.000 2.075 398 R HA -0.148 4.344 4.340 0.254 0.000 0.232 398 R C 1.702 178.121 176.300 0.197 0.000 1.126 398 R CA 1.671 57.839 56.100 0.113 0.000 0.963 398 R CB -0.220 30.076 30.300 -0.005 0.000 0.858 398 R HN 0.327 nan 8.270 nan 0.000 0.435 399 D N 0.493 120.955 120.400 0.103 0.000 2.178 399 D HA -0.132 4.660 4.640 0.254 0.000 0.201 399 D C 0.858 177.185 176.300 0.045 0.000 0.980 399 D CA 1.259 55.304 54.000 0.075 0.000 0.842 399 D CB -0.356 40.466 40.800 0.036 0.000 0.948 399 D HN 0.451 nan 8.370 nan 0.000 0.472 400 N N -0.651 118.078 118.700 0.048 0.000 2.383 400 N HA 0.201 5.093 4.740 0.254 0.000 0.192 400 N C 0.841 176.374 175.510 0.038 0.000 1.141 400 N CA 0.317 53.382 53.050 0.025 0.000 0.851 400 N CB 0.845 39.342 38.487 0.016 0.000 0.976 400 N HN 0.135 nan 8.380 nan 0.000 0.465 401 G N 1.041 109.881 108.800 0.067 0.000 2.131 401 G HA2 -0.236 3.876 3.960 0.254 0.000 0.223 401 G HA3 -0.236 3.876 3.960 0.254 0.000 0.223 401 G C -0.343 174.716 174.900 0.264 0.000 0.990 401 G CA -0.276 44.858 45.100 0.057 0.000 0.671 401 G HN 0.292 nan 8.290 nan 0.000 0.521 402 L N 0.380 121.757 121.223 0.256 0.000 2.408 402 L HA 0.804 5.296 4.340 0.254 0.000 0.268 402 L C -0.422 176.536 176.870 0.145 0.000 0.986 402 L CA -1.192 53.767 54.840 0.199 0.000 0.820 402 L CB 1.466 43.498 42.059 -0.045 0.000 1.303 402 L HN 0.054 nan 8.230 nan 0.000 0.411 403 L N 5.276 126.583 121.223 0.140 0.000 2.272 403 L HA 0.891 5.383 4.340 0.254 0.000 0.289 403 L C -0.229 176.685 176.870 0.073 0.000 1.032 403 L CA -0.322 54.532 54.840 0.023 0.000 0.810 403 L CB 1.498 43.513 42.059 -0.073 0.000 1.205 403 L HN 0.776 nan 8.230 nan 0.000 0.422 404 A N 3.998 126.810 122.820 -0.012 0.000 2.606 404 A HA 0.812 5.285 4.320 0.254 0.000 0.293 404 A C -1.415 176.085 177.584 -0.141 0.000 1.082 404 A CA -0.764 51.256 52.037 -0.029 0.000 0.685 404 A CB 2.296 21.308 19.000 0.020 0.000 1.284 404 A HN 0.506 nan 8.150 nan 0.000 0.408 405 K N 0.632 120.947 120.400 -0.142 0.000 2.426 405 K HA 0.619 5.091 4.320 0.254 0.000 0.251 405 K C -2.982 173.565 176.600 -0.088 0.000 0.941 405 K CA -1.722 54.495 56.287 -0.118 0.000 0.808 405 K CB 2.371 34.843 32.500 -0.046 0.000 1.265 405 K HN 0.459 nan 8.250 nan 0.000 0.432 406 P HA 0.213 nan 4.420 nan 0.000 0.276 406 P C 0.202 177.477 177.300 -0.040 0.000 1.244 406 P CA -0.233 62.846 63.100 -0.036 0.000 0.801 406 P CB 0.925 32.658 31.700 0.056 0.000 1.006 407 T N -1.329 113.146 114.554 -0.131 0.000 2.969 407 T HA 0.113 4.615 4.350 0.254 0.000 0.250 407 T C 0.367 174.763 174.700 -0.507 0.000 1.021 407 T CA 0.823 62.744 62.100 -0.299 0.000 1.003 407 T CB -0.275 68.378 68.868 -0.358 0.000 1.040 407 T HN 0.467 nan 8.240 nan 0.000 0.492 408 H N -1.496 117.555 119.070 -0.031 0.000 3.297 408 H HA 0.396 5.105 4.556 0.255 0.000 0.254 408 H C 1.311 176.612 175.328 -0.045 0.000 1.192 408 H CA 0.084 56.108 56.048 -0.040 0.000 1.058 408 H CB 1.091 30.825 29.762 -0.047 0.000 1.777 408 H HN 0.346 nan 8.280 nan 0.000 0.696 409 G N 1.606 110.435 108.800 0.049 0.000 2.241 409 G HA2 -0.328 3.784 3.960 0.254 0.000 0.244 409 G HA3 -0.328 3.784 3.960 0.254 0.000 0.244 409 G C 0.783 175.645 174.900 -0.064 0.000 0.998 409 G CA 0.715 45.817 45.100 0.004 0.000 0.621 409 G HN 0.546 nan 8.290 nan 0.000 0.519 410 D N -0.431 119.938 120.400 -0.051 0.000 2.538 410 D HA 0.290 5.082 4.640 0.254 0.000 0.241 410 D C 0.434 176.685 176.300 -0.083 0.000 1.297 410 D CA -0.121 53.811 54.000 -0.113 0.000 0.804 410 D CB -0.056 40.684 40.800 -0.100 0.000 1.122 410 D HN 0.449 nan 8.370 nan 0.000 0.519 411 I N 1.213 121.752 120.570 -0.052 0.000 2.466 411 I HA 0.420 4.742 4.170 0.254 0.000 0.289 411 I C -0.593 175.452 176.117 -0.121 0.000 1.026 411 I CA -0.898 60.367 61.300 -0.058 0.000 1.078 411 I CB 2.358 40.359 38.000 0.002 0.000 1.249 411 I HN -0.234 nan 8.210 nan 0.000 0.429 412 I N 5.810 126.269 120.570 -0.185 0.000 2.406 412 I HA 0.436 4.758 4.170 0.254 0.000 0.290 412 I C -0.080 175.746 176.117 -0.485 0.000 0.999 412 I CA -0.612 60.484 61.300 -0.340 0.000 1.124 412 I CB 1.868 39.612 38.000 -0.426 0.000 1.289 412 I HN 0.551 nan 8.210 nan 0.000 0.441 413 R N 5.731 125.977 120.500 -0.422 0.000 2.368 413 R HA 0.541 5.033 4.340 0.254 0.000 0.302 413 R C -1.753 174.307 176.300 -0.400 0.000 1.002 413 R CA -0.305 55.607 56.100 -0.313 0.000 0.929 413 R CB 0.840 31.066 30.300 -0.123 0.000 1.073 413 R HN 0.339 nan 8.270 nan 0.000 0.464 414 F N 2.943 122.946 119.950 0.088 0.000 2.403 414 F HA 0.538 5.217 4.527 0.253 0.000 0.355 414 F C -0.117 175.680 175.800 -0.004 0.000 1.119 414 F CA -0.697 57.396 58.000 0.155 0.000 1.007 414 F CB 2.315 41.478 39.000 0.273 0.000 1.194 414 F HN 0.646 nan 8.300 nan 0.000 0.443 415 A N 5.701 128.556 122.820 0.058 0.000 2.876 415 A HA 0.588 5.061 4.320 0.254 0.000 0.309 415 A C -3.068 174.368 177.584 -0.248 0.000 1.168 415 A CA -1.302 50.680 52.037 -0.093 0.000 0.762 415 A CB 0.695 19.681 19.000 -0.025 0.000 1.262 415 A HN 0.288 nan 8.150 nan 0.000 0.435 416 P HA 0.456 nan 4.420 nan 0.000 0.284 416 P C -2.891 174.241 177.300 -0.280 0.000 1.258 416 P CA -1.852 60.903 63.100 -0.574 0.000 0.824 416 P CB 0.625 31.643 31.700 -1.136 0.000 1.038 417 P HA 0.023 nan 4.420 nan 0.000 0.266 417 P C 1.055 178.294 177.300 -0.102 0.000 1.186 417 P CA 0.512 63.547 63.100 -0.108 0.000 0.767 417 P CB 0.191 31.852 31.700 -0.066 0.000 0.820 418 L N 2.477 123.656 121.223 -0.074 0.000 2.551 418 L HA -0.086 4.407 4.340 0.254 0.000 0.228 418 L C 1.820 178.665 176.870 -0.041 0.000 1.153 418 L CA 0.642 55.443 54.840 -0.065 0.000 0.851 418 L CB -0.695 41.325 42.059 -0.064 0.000 0.959 418 L HN 0.306 nan 8.230 nan 0.000 0.451 419 V N -2.843 117.060 119.914 -0.018 0.000 3.461 419 V HA 0.046 4.319 4.120 0.254 0.000 0.267 419 V C 1.293 177.391 176.094 0.007 0.000 1.186 419 V CA -0.185 62.124 62.300 0.014 0.000 1.154 419 V CB -0.648 31.212 31.823 0.062 0.000 0.802 419 V HN 0.228 nan 8.190 nan 0.000 0.474 420 I N 1.612 122.170 120.570 -0.020 0.000 2.932 420 I HA 0.077 4.400 4.170 0.254 0.000 0.295 420 I C 0.651 176.773 176.117 0.008 0.000 1.227 420 I CA 0.512 61.805 61.300 -0.011 0.000 1.429 420 I CB 0.406 38.381 38.000 -0.042 0.000 1.339 420 I HN 0.286 nan 8.210 nan 0.000 0.589 421 K N 5.034 125.454 120.400 0.033 0.000 2.185 421 K HA 0.188 4.661 4.320 0.254 0.000 0.240 421 K C 0.570 177.190 176.600 0.033 0.000 0.983 421 K CA -0.638 55.670 56.287 0.035 0.000 0.873 421 K CB 1.524 34.055 32.500 0.052 0.000 1.118 421 K HN 0.589 nan 8.250 nan 0.000 0.441 422 E N 1.483 121.697 120.200 0.024 0.000 2.130 422 E HA -0.269 4.234 4.350 0.254 0.000 0.196 422 E C 0.839 177.453 176.600 0.022 0.000 0.998 422 E CA 2.056 58.466 56.400 0.016 0.000 0.806 422 E CB 0.174 29.881 29.700 0.012 0.000 0.738 422 E HN 0.616 nan 8.360 nan 0.000 0.459 423 D N 0.311 120.735 120.400 0.040 0.000 2.097 423 D HA -0.212 4.580 4.640 0.254 0.000 0.197 423 D C 1.577 177.919 176.300 0.070 0.000 0.984 423 D CA 1.116 55.147 54.000 0.051 0.000 0.826 423 D CB -0.579 40.260 40.800 0.064 0.000 0.973 423 D HN 0.378 nan 8.370 nan 0.000 0.460 424 E N 0.332 120.597 120.200 0.108 0.000 2.110 424 E HA -0.113 4.390 4.350 0.254 0.000 0.193 424 E C 2.285 178.888 176.600 0.005 0.000 0.988 424 E CA 0.328 56.835 56.400 0.179 0.000 0.804 424 E CB -0.122 29.728 29.700 0.251 0.000 0.745 424 E HN 0.146 nan 8.360 nan 0.000 0.458 425 L N 0.993 122.214 121.223 -0.003 0.000 2.056 425 L HA -0.137 4.356 4.340 0.254 0.000 0.207 425 L C 2.342 179.156 176.870 -0.094 0.000 1.078 425 L CA 1.559 56.377 54.840 -0.037 0.000 0.749 425 L CB -0.084 41.970 42.059 -0.008 0.000 0.901 425 L HN -0.134 nan 8.230 nan 0.000 0.433 426 R N -0.108 120.357 120.500 -0.057 0.000 2.091 426 R HA -0.199 4.293 4.340 0.254 0.000 0.238 426 R C 2.334 178.577 176.300 -0.096 0.000 1.136 426 R CA 1.848 57.912 56.100 -0.060 0.000 0.959 426 R CB -0.391 29.896 30.300 -0.022 0.000 0.856 426 R HN 0.551 nan 8.270 nan 0.000 0.437 427 E N -0.646 119.500 120.200 -0.089 0.000 2.051 427 E HA -0.160 4.343 4.350 0.254 0.000 0.192 427 E C 1.703 178.129 176.600 -0.290 0.000 0.991 427 E CA 1.585 57.930 56.400 -0.091 0.000 0.799 427 E CB 0.058 29.805 29.700 0.078 0.000 0.748 427 E HN 0.265 nan 8.360 nan 0.000 0.449 428 S N 0.636 115.981 115.700 -0.592 0.000 2.359 428 S HA -0.168 4.454 4.470 0.254 0.000 0.224 428 S C 1.966 176.252 174.600 -0.523 0.000 1.035 428 S CA 1.148 58.848 58.200 -0.833 0.000 1.018 428 S CB -0.264 62.422 63.200 -0.857 0.000 0.876 428 S HN 0.291 nan 8.310 nan 0.000 0.448 429 I N 1.256 121.618 120.570 -0.347 0.000 2.264 429 I HA -0.181 4.141 4.170 0.254 0.000 0.248 429 I C 2.669 178.666 176.117 -0.199 0.000 1.111 429 I CA 1.120 62.263 61.300 -0.262 0.000 1.382 429 I CB -0.298 37.602 38.000 -0.167 0.000 1.060 429 I HN 0.186 nan 8.210 nan 0.000 0.418 430 E N 1.234 121.336 120.200 -0.163 0.000 2.077 430 E HA -0.158 4.344 4.350 0.254 0.000 0.193 430 E C 2.089 178.627 176.600 -0.104 0.000 0.989 430 E CA 1.301 57.639 56.400 -0.105 0.000 0.800 430 E CB -0.215 29.441 29.700 -0.072 0.000 0.746 430 E HN 0.446 nan 8.360 nan 0.000 0.452 431 I N -0.023 120.462 120.570 -0.142 0.000 2.226 431 I HA -0.257 4.065 4.170 0.254 0.000 0.245 431 I C 2.112 178.163 176.117 -0.110 0.000 1.100 431 I CA 0.875 62.108 61.300 -0.112 0.000 1.374 431 I CB -0.226 37.696 38.000 -0.129 0.000 1.057 431 I HN 0.111 nan 8.210 nan 0.000 0.413 432 I N 0.628 121.087 120.570 -0.185 0.000 2.252 432 I HA -0.267 4.055 4.170 0.254 0.000 0.245 432 I C 2.233 178.321 176.117 -0.048 0.000 1.102 432 I CA 1.132 62.346 61.300 -0.143 0.000 1.385 432 I CB -0.517 37.298 38.000 -0.308 0.000 1.064 432 I HN 0.277 nan 8.210 nan 0.000 0.414 433 N N 1.096 119.756 118.700 -0.066 0.000 2.058 433 N HA -0.214 4.679 4.740 0.254 0.000 0.191 433 N C 1.807 177.316 175.510 -0.002 0.000 1.037 433 N CA 1.273 54.307 53.050 -0.026 0.000 0.848 433 N CB -0.348 38.114 38.487 -0.041 0.000 1.021 433 N HN 0.322 nan 8.380 nan 0.000 0.422 434 K N 0.404 120.793 120.400 -0.018 0.000 2.044 434 K HA -0.115 4.357 4.320 0.254 0.000 0.210 434 K C 1.745 178.350 176.600 0.009 0.000 1.049 434 K CA 1.719 57.998 56.287 -0.014 0.000 0.927 434 K CB -0.086 32.399 32.500 -0.026 0.000 0.713 434 K HN 0.133 nan 8.250 nan 0.000 0.443 435 T N 1.826 116.404 114.554 0.040 0.000 2.701 435 T HA -0.097 4.405 4.350 0.254 0.000 0.263 435 T C 1.839 176.700 174.700 0.269 0.000 1.040 435 T CA 1.219 63.388 62.100 0.116 0.000 1.147 435 T CB -0.101 68.856 68.868 0.149 0.000 0.865 435 T HN 0.112 nan 8.240 nan 0.000 0.426 436 I N 1.237 121.952 120.570 0.243 0.000 2.208 436 I HA -0.076 4.246 4.170 0.254 0.000 0.245 436 I C 2.263 178.509 176.117 0.215 0.000 1.097 436 I CA 1.377 62.847 61.300 0.283 0.000 1.363 436 I CB -1.192 36.913 38.000 0.175 0.000 1.051 436 I HN 0.264 nan 8.210 nan 0.000 0.413 437 L N 0.637 121.922 121.223 0.104 0.000 2.376 437 L HA -0.097 4.395 4.340 0.254 0.000 0.219 437 L C 2.370 179.242 176.870 0.002 0.000 1.133 437 L CA 0.897 55.758 54.840 0.034 0.000 0.816 437 L CB -0.434 41.629 42.059 0.007 0.000 0.933 437 L HN 0.290 nan 8.230 nan 0.000 0.449 438 S N -1.081 114.609 115.700 -0.016 0.000 2.607 438 S HA 0.067 4.689 4.470 0.254 0.000 0.224 438 S C 0.563 175.004 174.600 -0.264 0.000 0.969 438 S CA -0.194 57.916 58.200 -0.150 0.000 0.927 438 S CB -0.361 62.711 63.200 -0.214 0.000 0.772 438 S HN 0.110 nan 8.310 nan 0.000 0.533 439 F N 0.000 119.872 119.950 -0.130 0.000 2.286 439 F HA 0.000 4.679 4.527 0.253 0.000 0.279 439 F CA 0.000 57.877 58.000 -0.206 0.000 1.383 439 F CB 0.000 38.787 39.000 -0.356 0.000 1.145 439 F HN 0.000 nan 8.300 nan 0.000 0.574