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 3e6n_1_A DATA FIRST_RESID 77 DATA SEQUENCE QYVRIKNWGS GEILHDTLHH KATXXXXXXX XSCLGSIMNP KSLTRGPRDK DATA SEQUENCE PTPLEELLPH AIEFINQYYG SFKEAKIEEH LARLEAVTKE IETTGTYQLT DATA SEQUENCE LDELIFATKM AWRNAPRCIG RIQWSNLQVF DARNCSTAQE MFQHICRHIL DATA SEQUENCE YATNNGNIRS AITVFPQRSD GKHDFRLWNS QLIRYAGYQM PDGTIRGDAA DATA SEQUENCE TLEFTQLCID LGWKPRYGRF DVLPLVLQAD GQDPEVFEIP PDLVLEVTME DATA SEQUENCE HPKYEWFQEL GLKWYALPAV ANMLLEVGGL EFPACPFNGW YMGTEIGVRD DATA SEQUENCE FCDTQRYNIL EEVGRRMGLE THTLASLWKD RAVTEINVAV LHSFQKQNVT DATA SEQUENCE IMDHHTASES FMKHMQNEYR ARGGCPADWI WLVPPVSGSI TPVFHQEMLN DATA SEQUENCE YVLSPFYYYQ IEPWKTHIWQ N 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 77 Q HA 0.000 nan 4.340 nan 0.000 0.214 77 Q C 0.000 176.160 176.000 0.267 0.000 1.003 77 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 77 Q CB 0.000 28.636 28.738 -0.170 0.000 1.108 78 Y N -3.122 117.257 120.300 0.132 0.000 2.818 78 Y HA 0.786 5.336 4.550 -0.000 0.000 0.341 78 Y C -1.041 174.878 175.900 0.031 0.000 1.283 78 Y CA -1.364 56.807 58.100 0.119 0.000 1.075 78 Y CB 0.760 39.254 38.460 0.056 0.000 1.370 78 Y HN 0.787 nan 8.280 nan 0.000 0.448 79 V N 2.402 122.507 119.914 0.319 0.000 2.448 79 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 79 V C -0.209 176.048 176.094 0.272 0.000 1.025 79 V CA -0.924 61.450 62.300 0.124 0.000 0.859 79 V CB 1.493 33.239 31.823 -0.130 0.000 0.988 79 V HN 0.707 nan 8.190 nan 0.000 0.431 80 R N 4.316 124.947 120.500 0.220 0.000 2.347 80 R HA 0.458 4.798 4.340 -0.000 0.000 0.304 80 R C -0.907 175.464 176.300 0.119 0.000 1.072 80 R CA -0.325 55.912 56.100 0.230 0.000 0.980 80 R CB 0.667 31.079 30.300 0.188 0.000 0.986 80 R HN 0.452 nan 8.270 nan 0.000 0.448 81 I N 3.341 123.958 120.570 0.079 0.000 2.433 81 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 81 I C -0.077 176.012 176.117 -0.046 0.000 1.001 81 I CA -0.577 60.733 61.300 0.018 0.000 1.119 81 I CB 1.752 39.737 38.000 -0.025 0.000 1.289 81 I HN 0.498 nan 8.210 nan 0.000 0.438 82 K N 5.506 125.887 120.400 -0.031 0.000 2.324 82 K HA 0.356 4.676 4.320 -0.000 0.000 0.253 82 K C -0.664 175.883 176.600 -0.087 0.000 0.932 82 K CA -0.581 55.608 56.287 -0.164 0.000 0.799 82 K CB 1.842 34.102 32.500 -0.400 0.000 1.154 82 K HN 0.685 nan 8.250 nan 0.000 0.425 83 N N 3.811 122.443 118.700 -0.114 0.000 2.457 83 N HA 0.126 4.866 4.740 -0.000 0.000 0.250 83 N C -0.193 175.321 175.510 0.008 0.000 0.982 83 N CA -0.627 52.458 53.050 0.058 0.000 0.941 83 N CB 0.540 39.049 38.487 0.037 0.000 1.120 83 N HN 0.592 nan 8.380 nan 0.000 0.505 84 W N 2.692 124.072 121.300 0.134 0.000 2.800 84 W HA 0.224 4.884 4.660 -0.000 0.000 0.249 84 W C 2.043 178.606 176.519 0.072 0.000 1.294 84 W CA 0.002 57.418 57.345 0.119 0.000 1.402 84 W CB 0.116 29.678 29.460 0.171 0.000 1.126 84 W HN 0.667 nan 8.180 nan 0.000 0.652 85 G N 0.003 108.947 108.800 0.240 0.000 2.425 85 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.213 85 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.213 85 G C 1.582 176.494 174.900 0.020 0.000 1.201 85 G CA 1.384 46.502 45.100 0.030 0.000 0.799 85 G HN 0.261 nan 8.290 nan 0.000 0.534 86 S N -0.840 114.875 115.700 0.025 0.000 2.503 86 S HA 0.362 4.832 4.470 -0.000 0.000 0.217 86 S C 1.913 176.489 174.600 -0.041 0.000 0.999 86 S CA 1.069 59.264 58.200 -0.010 0.000 0.914 86 S CB 0.180 63.373 63.200 -0.012 0.000 0.782 86 S HN 1.600 nan 8.310 nan 0.000 0.520 87 G N 1.171 109.931 108.800 -0.066 0.000 2.184 87 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.264 87 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.264 87 G C -0.162 174.640 174.900 -0.162 0.000 0.975 87 G CA 0.206 45.220 45.100 -0.143 0.000 0.642 87 G HN 0.540 nan 8.290 nan 0.000 0.536 88 E N 0.270 120.393 120.200 -0.129 0.000 2.398 88 E HA 0.388 4.738 4.350 -0.000 0.000 0.263 88 E C 0.715 177.208 176.600 -0.178 0.000 1.046 88 E CA 0.085 56.400 56.400 -0.141 0.000 0.908 88 E CB 1.007 30.634 29.700 -0.122 0.000 0.963 88 E HN 0.327 nan 8.360 nan 0.000 0.431 89 I N 2.797 123.253 120.570 -0.190 0.000 2.530 89 I HA 0.413 4.582 4.170 -0.000 0.000 0.297 89 I C 0.105 176.046 176.117 -0.293 0.000 1.011 89 I CA -0.669 60.515 61.300 -0.194 0.000 1.107 89 I CB 1.041 38.967 38.000 -0.125 0.000 1.285 89 I HN 0.291 nan 8.210 nan 0.000 0.436 90 L N 4.750 125.794 121.223 -0.299 0.000 2.371 90 L HA 0.485 4.825 4.340 -0.000 0.000 0.262 90 L C -0.690 176.069 176.870 -0.184 0.000 1.006 90 L CA -0.654 53.918 54.840 -0.447 0.000 0.818 90 L CB 2.587 44.152 42.059 -0.824 0.000 1.354 90 L HN 0.539 nan 8.230 nan 0.000 0.415 91 H N 0.787 119.717 119.070 -0.234 0.000 2.685 91 H HA 0.165 4.721 4.556 -0.000 0.000 0.307 91 H C -1.136 174.244 175.328 0.087 0.000 1.017 91 H CA -0.759 55.136 56.048 -0.255 0.000 1.237 91 H CB 1.746 31.012 29.762 -0.828 0.000 1.409 91 H HN 0.427 nan 8.280 nan 0.000 0.488 92 D N 2.994 123.611 120.400 0.361 0.000 2.336 92 D HA -0.004 4.636 4.640 -0.000 0.000 0.249 92 D C 0.849 177.320 176.300 0.286 0.000 1.213 92 D CA 0.125 54.355 54.000 0.383 0.000 0.870 92 D CB 1.126 42.122 40.800 0.326 0.000 1.076 92 D HN 0.699 nan 8.370 nan 0.000 0.483 93 T N 0.919 115.574 114.554 0.168 0.000 2.971 93 T HA -0.046 4.303 4.350 -0.000 0.000 0.252 93 T C 1.868 176.483 174.700 -0.143 0.000 1.022 93 T CA -0.291 61.832 62.100 0.039 0.000 0.980 93 T CB 0.108 69.053 68.868 0.127 0.000 1.044 93 T HN 0.244 nan 8.240 nan 0.000 0.501 94 L N 3.195 124.377 121.223 -0.068 0.000 2.127 94 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 94 L C 2.616 179.315 176.870 -0.285 0.000 1.089 94 L CA 1.931 56.717 54.840 -0.090 0.000 0.757 94 L CB -0.888 41.180 42.059 0.016 0.000 0.899 94 L HN 0.584 nan 8.230 nan 0.000 0.434 95 H N -2.144 116.501 119.070 -0.709 0.000 2.489 95 H HA -0.207 4.349 4.556 -0.000 0.000 0.295 95 H C 1.696 176.727 175.328 -0.495 0.000 1.082 95 H CA 1.957 57.313 56.048 -1.152 0.000 1.295 95 H CB -1.206 27.876 29.762 -1.133 0.000 1.380 95 H HN 0.599 nan 8.280 nan 0.000 0.548 96 H N 1.088 119.650 119.070 -0.847 0.000 2.543 96 H HA 0.014 4.569 4.556 -0.000 0.000 0.286 96 H C 1.300 176.480 175.328 -0.246 0.000 1.037 96 H CA 0.859 56.592 56.048 -0.525 0.000 1.250 96 H CB 0.305 29.812 29.762 -0.425 0.000 1.373 96 H HN 0.422 nan 8.280 nan 0.000 0.580 97 K N 0.177 120.522 120.400 -0.091 0.000 2.372 97 K HA 0.260 4.580 4.320 -0.000 0.000 0.200 97 K C 0.764 177.370 176.600 0.009 0.000 1.022 97 K CA -0.105 56.172 56.287 -0.016 0.000 1.125 97 K CB 1.082 33.586 32.500 0.007 0.000 0.855 97 K HN 0.131 nan 8.250 nan 0.000 0.524 98 A N 1.422 124.234 122.820 -0.012 0.000 2.495 98 A HA 0.405 4.725 4.320 -0.000 0.000 0.260 98 A C 0.577 178.173 177.584 0.021 0.000 1.608 98 A CA 0.075 52.133 52.037 0.036 0.000 0.834 98 A CB 0.131 19.169 19.000 0.065 0.000 1.526 98 A HN 0.230 nan 8.150 nan 0.000 0.578 109 C N 6.306 125.615 119.300 0.014 0.000 3.101 109 C HA 0.349 4.809 4.460 -0.000 0.000 0.401 109 C C -1.715 173.290 174.990 0.025 0.000 1.075 109 C CA -0.474 58.554 59.018 0.018 0.000 1.281 109 C CB -0.703 27.043 27.740 0.010 0.000 1.667 109 C HN 0.874 nan 8.230 nan 0.000 0.517 110 L N 6.235 127.478 121.223 0.033 0.000 2.448 110 L HA 0.360 4.700 4.340 -0.000 0.000 0.278 110 L C 1.509 178.412 176.870 0.055 0.000 1.201 110 L CA 1.355 56.222 54.840 0.044 0.000 1.036 110 L CB 0.132 42.220 42.059 0.048 0.000 1.325 110 L HN 0.921 nan 8.230 nan 0.000 0.441 111 G N 0.904 109.735 108.800 0.052 0.000 2.499 111 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.213 111 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.213 111 G C 1.113 176.074 174.900 0.101 0.000 1.230 111 G CA 0.662 45.800 45.100 0.064 0.000 0.813 111 G HN 0.572 nan 8.290 nan 0.000 0.542 112 S N 0.647 116.407 115.700 0.101 0.000 2.763 112 S HA 0.370 4.840 4.470 -0.000 0.000 0.237 112 S C 0.412 175.097 174.600 0.142 0.000 0.966 112 S CA -0.561 57.719 58.200 0.135 0.000 1.017 112 S CB -0.188 63.077 63.200 0.109 0.000 0.780 112 S HN 0.067 nan 8.310 nan 0.000 0.476 113 I N 2.435 123.083 120.570 0.130 0.000 2.396 113 I HA 0.177 4.347 4.170 -0.000 0.000 0.289 113 I C 1.612 177.831 176.117 0.170 0.000 1.056 113 I CA -0.170 61.204 61.300 0.123 0.000 1.365 113 I CB 0.236 38.293 38.000 0.095 0.000 1.407 113 I HN 0.323 nan 8.210 nan 0.000 0.509 114 M N 4.821 124.526 119.600 0.176 0.000 2.064 114 M HA -0.109 4.371 4.480 -0.000 0.000 0.260 114 M C 0.341 176.738 176.300 0.162 0.000 1.073 114 M CA 1.589 57.028 55.300 0.231 0.000 1.124 114 M CB -0.223 32.489 32.600 0.187 0.000 1.326 114 M HN 0.507 nan 8.290 nan 0.000 0.410 115 N N 1.492 120.235 118.700 0.071 0.000 2.976 115 N HA 0.324 5.064 4.740 -0.000 0.000 0.255 115 N C -2.472 173.098 175.510 0.101 0.000 1.312 115 N CA -0.738 52.330 53.050 0.031 0.000 0.897 115 N CB 0.720 39.119 38.487 -0.146 0.000 1.184 115 N HN 0.260 nan 8.380 nan 0.000 0.497 116 P HA 0.268 nan 4.420 nan 0.000 0.281 116 P C 0.596 177.975 177.300 0.131 0.000 1.249 116 P CA -0.430 62.739 63.100 0.115 0.000 0.810 116 P CB 2.096 33.858 31.700 0.103 0.000 1.008 117 K N 0.548 121.003 120.400 0.091 0.000 2.160 117 K HA -0.123 4.196 4.320 -0.000 0.000 0.206 117 K C 1.980 178.640 176.600 0.100 0.000 1.047 117 K CA 2.045 58.381 56.287 0.083 0.000 0.930 117 K CB -0.378 32.150 32.500 0.047 0.000 0.720 117 K HN 0.560 nan 8.250 nan 0.000 0.450 118 S N 0.773 116.528 115.700 0.091 0.000 2.442 118 S HA -0.086 4.383 4.470 -0.000 0.000 0.236 118 S C 1.570 176.249 174.600 0.131 0.000 1.007 118 S CA 0.841 59.091 58.200 0.083 0.000 0.965 118 S CB -0.173 63.053 63.200 0.044 0.000 0.773 118 S HN 0.238 nan 8.310 nan 0.000 0.504 119 L N 1.171 122.500 121.223 0.177 0.000 2.769 119 L HA 0.306 4.646 4.340 -0.000 0.000 0.240 119 L C -0.297 176.809 176.870 0.393 0.000 1.163 119 L CA -0.069 54.893 54.840 0.203 0.000 0.962 119 L CB 0.322 42.425 42.059 0.074 0.000 1.258 119 L HN 0.189 nan 8.230 nan 0.000 0.513 120 T N -0.188 114.595 114.554 0.382 0.000 2.824 120 T HA 0.422 4.772 4.350 -0.000 0.000 0.282 120 T C -0.520 174.237 174.700 0.094 0.000 0.993 120 T CA -0.487 61.795 62.100 0.304 0.000 0.967 120 T CB 2.330 71.317 68.868 0.199 0.000 0.960 120 T HN -0.082 nan 8.240 nan 0.000 0.441 121 R N 2.081 122.581 120.500 0.000 0.000 2.310 121 R HA 0.610 4.950 4.340 -0.000 0.000 0.316 121 R C 0.554 176.801 176.300 -0.089 0.000 1.004 121 R CA -0.386 55.576 56.100 -0.230 0.000 0.900 121 R CB 0.152 30.157 30.300 -0.493 0.000 1.152 121 R HN 0.823 nan 8.270 nan 0.000 0.513 122 G N 3.582 112.332 108.800 -0.082 0.000 2.570 122 G HA2 0.306 4.266 3.960 -0.000 0.000 0.276 122 G HA3 0.306 4.266 3.960 -0.000 0.000 0.276 122 G C -1.991 172.870 174.900 -0.065 0.000 1.346 122 G CA -0.861 44.201 45.100 -0.064 0.000 1.034 122 G HN 0.600 nan 8.290 nan 0.000 0.512 123 P HA 0.422 nan 4.420 nan 0.000 0.276 123 P C -0.785 176.488 177.300 -0.045 0.000 1.261 123 P CA -0.350 62.718 63.100 -0.054 0.000 0.800 123 P CB 1.348 33.011 31.700 -0.063 0.000 1.066 124 R N -0.506 119.973 120.500 -0.035 0.000 2.764 124 R HA 0.306 4.645 4.340 -0.000 0.000 0.270 124 R C -0.280 176.008 176.300 -0.020 0.000 1.014 124 R CA -0.478 55.606 56.100 -0.027 0.000 0.904 124 R CB 1.218 31.504 30.300 -0.022 0.000 1.236 124 R HN 0.408 nan 8.270 nan 0.000 0.466 125 D N -0.858 119.533 120.400 -0.014 0.000 2.498 125 D HA 0.140 4.780 4.640 -0.000 0.000 0.223 125 D C -0.389 175.914 176.300 0.005 0.000 1.125 125 D CA 0.023 54.017 54.000 -0.010 0.000 0.835 125 D CB 0.655 41.444 40.800 -0.017 0.000 1.086 125 D HN 0.109 nan 8.370 nan 0.000 0.510 126 K N 0.298 120.700 120.400 0.004 0.000 2.385 126 K HA 0.536 4.856 4.320 -0.000 0.000 0.248 126 K C -2.814 173.792 176.600 0.009 0.000 0.955 126 K CA -2.175 54.118 56.287 0.010 0.000 0.816 126 K CB 2.195 34.698 32.500 0.006 0.000 1.250 126 K HN -0.173 nan 8.250 nan 0.000 0.434 127 P HA -0.007 nan 4.420 nan 0.000 0.269 127 P C -0.733 176.571 177.300 0.008 0.000 1.217 127 P CA -0.155 62.951 63.100 0.009 0.000 0.783 127 P CB 0.352 32.059 31.700 0.011 0.000 0.898 128 T N 3.535 118.094 114.554 0.008 0.000 2.853 128 T HA 0.150 4.500 4.350 -0.000 0.000 0.298 128 T C -2.063 172.653 174.700 0.026 0.000 0.978 128 T CA -0.543 61.569 62.100 0.019 0.000 1.152 128 T CB -0.570 68.315 68.868 0.029 0.000 0.914 128 T HN 0.300 nan 8.240 nan 0.000 0.539 129 P HA 0.082 nan 4.420 nan 0.000 0.265 129 P C 0.622 177.936 177.300 0.023 0.000 1.193 129 P CA -0.347 62.763 63.100 0.018 0.000 0.765 129 P CB 0.465 32.172 31.700 0.012 0.000 0.823 130 L N 3.017 124.250 121.223 0.017 0.000 2.083 130 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 130 L C 2.250 179.122 176.870 0.003 0.000 1.083 130 L CA 1.732 56.582 54.840 0.018 0.000 0.752 130 L CB -1.214 40.853 42.059 0.014 0.000 0.899 130 L HN 0.512 nan 8.230 nan 0.000 0.433 131 E N -0.239 119.956 120.200 -0.008 0.000 2.333 131 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 131 E C 1.431 177.998 176.600 -0.055 0.000 1.007 131 E CA 1.277 57.660 56.400 -0.027 0.000 0.845 131 E CB -0.143 29.542 29.700 -0.025 0.000 0.766 131 E HN 0.631 nan 8.360 nan 0.000 0.507 132 E N 0.096 120.272 120.200 -0.039 0.000 2.132 132 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 132 E C 2.043 178.620 176.600 -0.038 0.000 0.951 132 E CA 0.190 56.544 56.400 -0.077 0.000 0.843 132 E CB -0.060 29.649 29.700 0.016 0.000 0.807 132 E HN 0.091 nan 8.360 nan 0.000 0.467 133 L N 1.509 122.771 121.223 0.065 0.000 2.012 133 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 133 L C 2.163 179.098 176.870 0.107 0.000 1.073 133 L CA 1.440 56.363 54.840 0.138 0.000 0.748 133 L CB -0.557 41.579 42.059 0.128 0.000 0.891 133 L HN 0.127 nan 8.230 nan 0.000 0.431 134 L N 0.681 121.921 121.223 0.029 0.000 1.970 134 L HA -0.095 4.244 4.340 -0.000 0.000 0.212 134 L C -0.499 176.366 176.870 -0.008 0.000 1.071 134 L CA 2.378 57.215 54.840 -0.005 0.000 0.751 134 L CB -1.957 40.089 42.059 -0.021 0.000 0.889 134 L HN 0.250 nan 8.230 nan 0.000 0.432 135 P HA -0.194 nan 4.420 nan 0.000 0.218 135 P C 1.131 178.443 177.300 0.019 0.000 1.148 135 P CA 1.666 64.731 63.100 -0.059 0.000 0.822 135 P CB -0.346 31.268 31.700 -0.143 0.000 0.784 136 H N 0.132 119.247 119.070 0.076 0.000 2.357 136 H HA 0.073 4.629 4.556 -0.000 0.000 0.301 136 H C 2.169 177.598 175.328 0.169 0.000 1.082 136 H CA 1.393 57.510 56.048 0.114 0.000 1.342 136 H CB -0.951 28.873 29.762 0.103 0.000 1.389 136 H HN 0.088 nan 8.280 nan 0.000 0.511 137 A N 1.514 124.491 122.820 0.261 0.000 1.858 137 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 137 A C 2.413 180.101 177.584 0.173 0.000 1.190 137 A CA 1.411 53.558 52.037 0.184 0.000 0.617 137 A CB -0.542 18.338 19.000 -0.199 0.000 0.827 137 A HN 0.201 nan 8.150 nan 0.000 0.443 138 I N 0.204 120.832 120.570 0.097 0.000 2.208 138 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 138 I C 2.432 178.644 176.117 0.159 0.000 1.097 138 I CA 2.076 63.437 61.300 0.101 0.000 1.363 138 I CB -1.529 36.505 38.000 0.057 0.000 1.051 138 I HN 0.491 nan 8.210 nan 0.000 0.413 139 E N 1.292 121.603 120.200 0.184 0.000 2.085 139 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 139 E C 2.192 178.934 176.600 0.238 0.000 0.994 139 E CA 1.464 57.981 56.400 0.195 0.000 0.801 139 E CB -0.626 29.202 29.700 0.213 0.000 0.743 139 E HN 0.387 nan 8.360 nan 0.000 0.453 140 F N 0.633 120.688 119.950 0.174 0.000 2.113 140 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 140 F C 1.856 177.777 175.800 0.203 0.000 1.103 140 F CA 1.203 59.323 58.000 0.201 0.000 1.248 140 F CB -0.208 38.928 39.000 0.227 0.000 0.999 140 F HN 0.033 nan 8.300 nan 0.000 0.475 141 I N 0.974 121.603 120.570 0.098 0.000 2.264 141 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 141 I C 1.901 178.030 176.117 0.020 0.000 1.111 141 I CA 1.254 62.590 61.300 0.060 0.000 1.382 141 I CB -1.647 36.481 38.000 0.213 0.000 1.060 141 I HN 0.268 nan 8.210 nan 0.000 0.418 142 N N 0.657 119.396 118.700 0.065 0.000 2.216 142 N HA -0.193 4.547 4.740 -0.000 0.000 0.183 142 N C 1.850 177.318 175.510 -0.069 0.000 1.017 142 N CA 0.867 53.952 53.050 0.058 0.000 0.861 142 N CB -0.292 38.293 38.487 0.164 0.000 0.986 142 N HN 0.537 nan 8.380 nan 0.000 0.428 143 Q N -0.093 119.659 119.800 -0.080 0.000 2.016 143 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 143 Q C 2.053 177.852 176.000 -0.336 0.000 0.978 143 Q CA 1.142 56.892 55.803 -0.089 0.000 0.833 143 Q CB -0.240 28.537 28.738 0.065 0.000 0.895 143 Q HN 0.442 nan 8.270 nan 0.000 0.427 144 Y N -0.100 119.742 120.300 -0.762 0.000 2.053 144 Y HA -0.338 4.212 4.550 -0.000 0.000 0.277 144 Y C 1.790 177.071 175.900 -1.031 0.000 1.159 144 Y CA 2.200 59.508 58.100 -1.320 0.000 1.125 144 Y CB -0.493 37.177 38.460 -1.317 0.000 0.969 144 Y HN 0.203 nan 8.280 nan 0.000 0.492 145 Y N -0.004 119.881 120.300 -0.692 0.000 2.352 145 Y HA -0.039 4.511 4.550 -0.000 0.000 0.292 145 Y C 2.468 178.145 175.900 -0.372 0.000 1.136 145 Y CA 1.300 59.071 58.100 -0.548 0.000 1.227 145 Y CB -0.745 37.242 38.460 -0.788 0.000 0.991 145 Y HN 0.258 nan 8.280 nan 0.000 0.545 146 G N -1.610 107.036 108.800 -0.257 0.000 3.124 146 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.212 146 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.212 146 G C 1.344 176.123 174.900 -0.202 0.000 1.181 146 G CA 0.684 45.708 45.100 -0.127 0.000 0.803 146 G HN 0.423 nan 8.290 nan 0.000 0.529 147 S N -0.596 114.831 115.700 -0.455 0.000 2.502 147 S HA 0.339 4.809 4.470 -0.000 0.000 0.215 147 S C 0.468 174.811 174.600 -0.428 0.000 1.009 147 S CA -0.610 57.312 58.200 -0.464 0.000 0.908 147 S CB -0.081 62.696 63.200 -0.705 0.000 0.801 147 S HN 0.003 nan 8.310 nan 0.000 0.505 148 F N 2.988 122.779 119.950 -0.264 0.000 2.450 148 F HA 0.438 4.964 4.527 -0.000 0.000 0.339 148 F C 1.690 177.433 175.800 -0.095 0.000 1.146 148 F CA -0.714 57.176 58.000 -0.182 0.000 1.267 148 F CB 0.758 39.637 39.000 -0.202 0.000 1.178 148 F HN 0.032 nan 8.300 nan 0.000 0.585 149 K N 0.710 121.199 120.400 0.148 0.000 1.984 149 K HA -0.112 4.207 4.320 -0.000 0.000 0.209 149 K C -0.042 176.598 176.600 0.066 0.000 1.046 149 K CA 1.351 57.684 56.287 0.076 0.000 0.934 149 K CB 0.003 32.538 32.500 0.059 0.000 0.717 149 K HN 0.560 nan 8.250 nan 0.000 0.438 150 E N 0.749 120.985 120.200 0.061 0.000 2.081 150 E HA 0.289 4.639 4.350 -0.000 0.000 0.281 150 E C -1.256 175.355 176.600 0.018 0.000 0.986 150 E CA -0.242 56.170 56.400 0.021 0.000 0.796 150 E CB 1.528 31.221 29.700 -0.012 0.000 1.085 150 E HN 0.407 nan 8.360 nan 0.000 0.398 151 A N 4.188 127.031 122.820 0.038 0.000 2.483 151 A HA 0.125 4.445 4.320 -0.000 0.000 0.238 151 A C -0.045 177.543 177.584 0.007 0.000 1.070 151 A CA 0.135 52.206 52.037 0.057 0.000 0.770 151 A CB 0.257 19.299 19.000 0.069 0.000 1.008 151 A HN 0.594 nan 8.150 nan 0.000 0.497 152 K N 2.951 123.365 120.400 0.023 0.000 2.877 152 K HA 0.304 4.624 4.320 -0.000 0.000 0.176 152 K C 0.343 176.944 176.600 0.003 0.000 1.075 152 K CA -0.120 56.154 56.287 -0.020 0.000 0.939 152 K CB 0.473 32.918 32.500 -0.092 0.000 1.237 152 K HN 0.706 nan 8.250 nan 0.000 0.607 153 I N 0.313 120.884 120.570 0.002 0.000 2.248 153 I HA -0.356 3.814 4.170 -0.000 0.000 0.248 153 I C 2.402 178.462 176.117 -0.095 0.000 1.107 153 I CA 1.506 62.786 61.300 -0.033 0.000 1.373 153 I CB -0.137 37.834 38.000 -0.048 0.000 1.055 153 I HN 0.577 nan 8.210 nan 0.000 0.418 154 E N 1.365 121.519 120.200 -0.077 0.000 2.058 154 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 154 E C 2.057 178.597 176.600 -0.100 0.000 0.997 154 E CA 1.646 57.999 56.400 -0.079 0.000 0.801 154 E CB 0.044 29.712 29.700 -0.053 0.000 0.746 154 E HN 0.543 nan 8.360 nan 0.000 0.450 155 E N -0.961 119.177 120.200 -0.105 0.000 2.152 155 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 155 E C 2.003 178.364 176.600 -0.398 0.000 0.983 155 E CA 0.860 57.190 56.400 -0.117 0.000 0.818 155 E CB -0.200 29.517 29.700 0.028 0.000 0.758 155 E HN 0.464 nan 8.360 nan 0.000 0.467 156 H N 0.564 119.150 119.070 -0.807 0.000 2.293 156 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 156 H C 2.041 177.057 175.328 -0.519 0.000 1.082 156 H CA 0.766 56.101 56.048 -1.189 0.000 1.308 156 H CB 0.226 29.576 29.762 -0.687 0.000 1.375 156 H HN 0.063 nan 8.280 nan 0.000 0.495 157 L N 0.680 121.751 121.223 -0.252 0.000 2.141 157 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 157 L C 2.821 179.623 176.870 -0.114 0.000 1.094 157 L CA 1.397 56.112 54.840 -0.208 0.000 0.763 157 L CB -1.463 40.482 42.059 -0.190 0.000 0.908 157 L HN 0.454 nan 8.230 nan 0.000 0.437 158 A N -0.255 122.504 122.820 -0.101 0.000 1.930 158 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 158 A C 2.421 179.999 177.584 -0.010 0.000 1.175 158 A CA 1.433 53.442 52.037 -0.047 0.000 0.627 158 A CB -0.373 18.608 19.000 -0.031 0.000 0.815 158 A HN 0.272 nan 8.150 nan 0.000 0.443 159 R N 0.043 120.540 120.500 -0.004 0.000 2.075 159 R HA 0.042 4.382 4.340 -0.000 0.000 0.232 159 R C 1.867 178.209 176.300 0.071 0.000 1.126 159 R CA 1.419 57.572 56.100 0.089 0.000 0.963 159 R CB -0.839 29.602 30.300 0.234 0.000 0.858 159 R HN 0.508 nan 8.270 nan 0.000 0.435 160 L N 0.474 121.726 121.223 0.049 0.000 2.042 160 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 160 L C 2.616 179.482 176.870 -0.006 0.000 1.076 160 L CA 1.676 56.534 54.840 0.030 0.000 0.749 160 L CB -0.605 41.460 42.059 0.011 0.000 0.893 160 L HN 0.346 nan 8.230 nan 0.000 0.432 161 E N 0.576 120.768 120.200 -0.013 0.000 2.023 161 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 161 E C 2.178 178.776 176.600 -0.004 0.000 1.003 161 E CA 1.687 58.078 56.400 -0.015 0.000 0.809 161 E CB -0.013 29.676 29.700 -0.019 0.000 0.755 161 E HN 0.428 nan 8.360 nan 0.000 0.449 162 A N 0.674 123.501 122.820 0.012 0.000 1.933 162 A HA -0.122 4.197 4.320 -0.000 0.000 0.218 162 A C 2.588 180.185 177.584 0.022 0.000 1.175 162 A CA 1.560 53.613 52.037 0.026 0.000 0.628 162 A CB -0.670 18.359 19.000 0.048 0.000 0.814 162 A HN 0.204 nan 8.150 nan 0.000 0.444 163 V N -0.374 119.540 119.914 -0.001 0.000 2.295 163 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 163 V C 2.764 178.800 176.094 -0.098 0.000 1.049 163 V CA 2.497 64.749 62.300 -0.081 0.000 1.024 163 V CB -1.220 30.491 31.823 -0.188 0.000 0.648 163 V HN 0.605 nan 8.190 nan 0.000 0.447 164 T N -0.532 113.980 114.554 -0.069 0.000 2.684 164 T HA -0.237 4.112 4.350 -0.000 0.000 0.267 164 T C 2.020 176.707 174.700 -0.021 0.000 1.036 164 T CA 1.679 63.749 62.100 -0.050 0.000 1.148 164 T CB -0.238 68.609 68.868 -0.035 0.000 0.863 164 T HN 0.258 nan 8.240 nan 0.000 0.436 165 K N 0.974 121.370 120.400 -0.007 0.000 2.097 165 K HA 0.028 4.348 4.320 -0.000 0.000 0.205 165 K C 2.225 178.837 176.600 0.021 0.000 1.050 165 K CA 0.925 57.216 56.287 0.007 0.000 0.938 165 K CB -0.181 32.325 32.500 0.009 0.000 0.718 165 K HN 0.446 nan 8.250 nan 0.000 0.442 166 E N 0.172 120.391 120.200 0.033 0.000 2.106 166 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 166 E C 1.753 178.394 176.600 0.069 0.000 0.984 166 E CA 0.928 57.366 56.400 0.063 0.000 0.806 166 E CB 0.022 29.784 29.700 0.104 0.000 0.750 166 E HN 0.222 nan 8.360 nan 0.000 0.458 167 I N 0.908 121.511 120.570 0.055 0.000 2.252 167 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 167 I C 2.260 178.400 176.117 0.038 0.000 1.102 167 I CA 1.119 62.455 61.300 0.061 0.000 1.385 167 I CB -0.219 37.798 38.000 0.027 0.000 1.064 167 I HN 0.159 nan 8.210 nan 0.000 0.414 168 E N 0.356 120.569 120.200 0.022 0.000 2.051 168 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 168 E C 2.160 178.771 176.600 0.019 0.000 0.991 168 E CA 2.110 58.519 56.400 0.016 0.000 0.799 168 E CB -0.105 29.600 29.700 0.008 0.000 0.748 168 E HN 0.584 nan 8.360 nan 0.000 0.449 169 T N -1.985 112.583 114.554 0.024 0.000 3.043 169 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 169 T C 1.970 176.685 174.700 0.026 0.000 1.094 169 T CA 1.337 63.450 62.100 0.023 0.000 1.127 169 T CB -0.010 68.872 68.868 0.023 0.000 0.905 169 T HN 0.198 nan 8.240 nan 0.000 0.490 170 T N -3.160 111.416 114.554 0.035 0.000 2.975 170 T HA 0.533 4.883 4.350 -0.000 0.000 0.257 170 T C 1.874 176.594 174.700 0.034 0.000 1.003 170 T CA 0.710 62.830 62.100 0.034 0.000 0.932 170 T CB 0.100 68.993 68.868 0.041 0.000 1.087 170 T HN 0.802 nan 8.240 nan 0.000 0.512 171 G N 0.247 109.072 108.800 0.042 0.000 2.199 171 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.254 171 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.254 171 G C 0.216 175.152 174.900 0.060 0.000 0.982 171 G CA 0.575 45.699 45.100 0.041 0.000 0.632 171 G HN 1.052 nan 8.290 nan 0.000 0.529 172 T N -1.365 113.240 114.554 0.085 0.000 2.648 172 T HA 0.666 5.015 4.350 -0.000 0.000 0.304 172 T C -1.785 173.048 174.700 0.221 0.000 1.312 172 T CA 0.431 62.607 62.100 0.126 0.000 1.023 172 T CB 1.316 70.199 68.868 0.025 0.000 1.612 172 T HN 1.629 nan 8.240 nan 0.000 0.487 173 Y N -0.144 120.158 120.300 0.004 0.000 2.609 173 Y HA 0.793 5.343 4.550 -0.000 0.000 0.336 173 Y C -1.272 174.640 175.900 0.020 0.000 1.129 173 Y CA -1.190 56.923 58.100 0.022 0.000 1.040 173 Y CB 1.060 39.548 38.460 0.046 0.000 1.310 173 Y HN 0.375 nan 8.280 nan 0.000 0.460 174 Q N 3.133 122.946 119.800 0.022 0.000 2.271 174 Q HA 0.469 4.809 4.340 -0.000 0.000 0.258 174 Q C -0.623 175.388 176.000 0.018 0.000 0.936 174 Q CA -0.647 55.123 55.803 -0.054 0.000 0.909 174 Q CB 2.504 31.253 28.738 0.019 0.000 1.253 174 Q HN 0.866 nan 8.270 nan 0.000 0.440 175 L N 1.484 122.681 121.223 -0.043 0.000 2.453 175 L HA 0.274 4.614 4.340 -0.000 0.000 0.261 175 L C 1.163 178.065 176.870 0.055 0.000 1.179 175 L CA -0.363 54.511 54.840 0.058 0.000 0.813 175 L CB 0.555 42.628 42.059 0.023 0.000 1.110 175 L HN 0.676 nan 8.230 nan 0.000 0.466 176 T N -1.272 113.313 114.554 0.050 0.000 2.816 176 T HA 0.148 4.498 4.350 -0.000 0.000 0.282 176 T C 0.873 175.570 174.700 -0.004 0.000 0.993 176 T CA -0.717 61.398 62.100 0.024 0.000 0.994 176 T CB 1.067 69.944 68.868 0.015 0.000 1.025 176 T HN 0.462 nan 8.240 nan 0.000 0.529 177 L N 0.499 121.722 121.223 -0.000 0.000 2.083 177 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 177 L C 2.105 178.976 176.870 0.002 0.000 1.083 177 L CA 1.898 56.731 54.840 -0.012 0.000 0.752 177 L CB -0.997 41.056 42.059 -0.010 0.000 0.899 177 L HN 0.734 nan 8.230 nan 0.000 0.433 178 D N -0.569 119.845 120.400 0.024 0.000 2.178 178 D HA -0.182 4.458 4.640 -0.000 0.000 0.202 178 D C 1.930 178.258 176.300 0.046 0.000 0.974 178 D CA 1.369 55.420 54.000 0.085 0.000 0.841 178 D CB 0.147 41.056 40.800 0.181 0.000 0.953 178 D HN 0.572 nan 8.370 nan 0.000 0.478 179 E N 0.282 120.373 120.200 -0.182 0.000 2.107 179 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 179 E C 2.072 178.779 176.600 0.178 0.000 0.982 179 E CA 0.188 56.462 56.400 -0.211 0.000 0.809 179 E CB 0.041 29.628 29.700 -0.189 0.000 0.756 179 E HN 0.078 nan 8.360 nan 0.000 0.459 180 L N 1.106 122.355 121.223 0.043 0.000 2.027 180 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 180 L C 2.011 178.874 176.870 -0.011 0.000 1.074 180 L CA 1.501 56.319 54.840 -0.038 0.000 0.745 180 L CB -0.219 41.768 42.059 -0.120 0.000 0.898 180 L HN 0.111 nan 8.230 nan 0.000 0.433 181 I N -1.212 119.376 120.570 0.031 0.000 2.163 181 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 181 I C 2.385 178.581 176.117 0.132 0.000 1.085 181 I CA 1.763 63.089 61.300 0.043 0.000 1.347 181 I CB -0.462 37.568 38.000 0.050 0.000 1.044 181 I HN 0.333 nan 8.210 nan 0.000 0.408 182 F N 1.845 121.851 119.950 0.094 0.000 2.134 182 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 182 F C 2.453 178.354 175.800 0.168 0.000 1.097 182 F CA 1.456 59.551 58.000 0.158 0.000 1.264 182 F CB -0.402 38.748 39.000 0.250 0.000 1.001 182 F HN 0.000 nan 8.300 nan 0.000 0.479 183 A N -0.019 122.878 122.820 0.129 0.000 1.902 183 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 183 A C 2.272 179.738 177.584 -0.197 0.000 1.181 183 A CA 2.574 54.583 52.037 -0.047 0.000 0.623 183 A CB -1.664 17.287 19.000 -0.081 0.000 0.818 183 A HN 0.555 nan 8.150 nan 0.000 0.443 184 T N -1.870 112.606 114.554 -0.130 0.000 2.821 184 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 184 T C 1.800 176.511 174.700 0.020 0.000 1.046 184 T CA 1.584 63.635 62.100 -0.081 0.000 1.139 184 T CB -0.269 68.571 68.868 -0.046 0.000 0.871 184 T HN 0.534 nan 8.240 nan 0.000 0.454 185 K N 0.135 120.565 120.400 0.051 0.000 2.062 185 K HA 0.146 4.466 4.320 -0.000 0.000 0.205 185 K C 2.509 179.155 176.600 0.076 0.000 1.051 185 K CA 0.979 57.404 56.287 0.231 0.000 0.941 185 K CB -0.200 32.476 32.500 0.294 0.000 0.719 185 K HN 0.206 nan 8.250 nan 0.000 0.440 186 M N 0.653 120.112 119.600 -0.235 0.000 2.117 186 M HA -0.096 4.384 4.480 -0.000 0.000 0.262 186 M C 2.421 178.534 176.300 -0.311 0.000 1.065 186 M CA 1.449 56.508 55.300 -0.401 0.000 1.114 186 M CB -1.001 31.233 32.600 -0.611 0.000 1.361 186 M HN 0.169 nan 8.290 nan 0.000 0.408 187 A N -0.706 121.899 122.820 -0.359 0.000 1.902 187 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 187 A C 1.997 179.360 177.584 -0.369 0.000 1.181 187 A CA 1.578 53.265 52.037 -0.583 0.000 0.623 187 A CB -1.194 17.060 19.000 -1.244 0.000 0.818 187 A HN 0.682 nan 8.150 nan 0.000 0.443 188 W N 0.867 121.999 121.300 -0.280 0.000 2.355 188 W HA -0.125 4.535 4.660 -0.000 0.000 0.309 188 W C 2.305 178.717 176.519 -0.178 0.000 1.206 188 W CA 1.551 58.828 57.345 -0.113 0.000 1.284 188 W CB -0.765 28.660 29.460 -0.057 0.000 1.145 188 W HN 0.343 nan 8.180 nan 0.000 0.502 189 R N 0.173 120.582 120.500 -0.152 0.000 2.117 189 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 189 R C 1.460 177.603 176.300 -0.262 0.000 1.143 189 R CA 1.814 57.670 56.100 -0.406 0.000 0.968 189 R CB -0.477 29.403 30.300 -0.700 0.000 0.863 189 R HN 0.092 nan 8.270 nan 0.000 0.444 190 N N 0.018 118.586 118.700 -0.219 0.000 2.398 190 N HA 0.040 4.779 4.740 -0.000 0.000 0.188 190 N C -0.644 174.765 175.510 -0.168 0.000 1.122 190 N CA 0.441 53.397 53.050 -0.157 0.000 0.866 190 N CB 0.733 39.173 38.487 -0.077 0.000 0.970 190 N HN 0.140 nan 8.380 nan 0.000 0.462 191 A N 2.344 125.050 122.820 -0.190 0.000 2.457 191 A HA 0.212 4.532 4.320 -0.000 0.000 0.298 191 A C -1.016 176.474 177.584 -0.157 0.000 1.288 191 A CA -1.044 50.842 52.037 -0.252 0.000 0.956 191 A CB 0.378 19.305 19.000 -0.122 0.000 1.135 191 A HN 0.020 nan 8.150 nan 0.000 0.535 192 P HA -0.134 nan 4.420 nan 0.000 0.225 192 P C 0.760 177.984 177.300 -0.127 0.000 1.148 192 P CA 0.978 64.008 63.100 -0.115 0.000 0.779 192 P CB 0.206 31.847 31.700 -0.098 0.000 0.780 193 R N -1.404 118.986 120.500 -0.183 0.000 2.359 193 R HA 0.169 4.509 4.340 -0.000 0.000 0.231 193 R C 0.402 176.693 176.300 -0.014 0.000 0.913 193 R CA -0.186 55.837 56.100 -0.127 0.000 1.075 193 R CB -0.199 29.834 30.300 -0.446 0.000 1.087 193 R HN 0.143 nan 8.270 nan 0.000 0.515 194 C N 0.754 120.011 119.300 -0.071 0.000 2.255 194 C HA 0.344 4.803 4.460 -0.000 0.000 0.326 194 C C 1.695 176.591 174.990 -0.157 0.000 1.258 194 C CA -0.835 58.166 59.018 -0.029 0.000 1.676 194 C CB -0.449 27.343 27.740 0.087 0.000 2.314 194 C HN 0.570 nan 8.230 nan 0.000 0.509 195 I N 4.178 124.644 120.570 -0.174 0.000 3.251 195 I HA 0.156 4.326 4.170 -0.000 0.000 0.277 195 I C 1.876 177.989 176.117 -0.007 0.000 1.268 195 I CA 1.189 62.324 61.300 -0.275 0.000 1.449 195 I CB 0.144 38.036 38.000 -0.179 0.000 1.083 195 I HN 0.918 nan 8.210 nan 0.000 0.464 196 G N -0.014 108.806 108.800 0.035 0.000 3.233 196 G HA2 0.019 3.978 3.960 -0.000 0.000 0.227 196 G HA3 0.019 3.978 3.960 -0.000 0.000 0.227 196 G C 1.275 176.184 174.900 0.015 0.000 1.175 196 G CA -0.359 44.777 45.100 0.060 0.000 0.781 196 G HN 0.259 nan 8.290 nan 0.000 0.542 197 R N -0.184 120.254 120.500 -0.102 0.000 2.355 197 R HA 0.065 4.405 4.340 -0.000 0.000 0.219 197 R C 1.954 177.754 176.300 -0.832 0.000 1.107 197 R CA 0.269 56.026 56.100 -0.572 0.000 1.021 197 R CB -0.190 29.788 30.300 -0.537 0.000 0.852 197 R HN 0.445 nan 8.270 nan 0.000 0.475 198 I N 0.733 121.022 120.570 -0.468 0.000 2.756 198 I HA -0.220 3.950 4.170 -0.000 0.000 0.262 198 I C 1.349 177.364 176.117 -0.170 0.000 1.225 198 I CA 1.142 62.333 61.300 -0.183 0.000 1.472 198 I CB 0.166 38.191 38.000 0.041 0.000 1.094 198 I HN 0.187 nan 8.210 nan 0.000 0.454 199 Q N 0.575 120.196 119.800 -0.298 0.000 2.403 199 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 199 Q C 1.610 177.149 176.000 -0.769 0.000 0.932 199 Q CA 0.303 55.916 55.803 -0.318 0.000 0.945 199 Q CB -0.161 28.549 28.738 -0.046 0.000 1.045 199 Q HN 0.764 nan 8.270 nan 0.000 0.511 200 W N 1.236 121.747 121.300 -1.314 0.000 2.292 200 W HA -0.266 4.394 4.660 -0.000 0.000 0.304 200 W C 1.271 177.480 176.519 -0.516 0.000 1.228 200 W CA 1.637 58.067 57.345 -1.526 0.000 1.241 200 W CB -1.400 27.405 29.460 -1.091 0.000 1.142 200 W HN 0.168 nan 8.180 nan 0.000 0.520 201 S N 0.787 115.600 115.700 -1.478 0.000 2.561 201 S HA -0.050 4.420 4.470 -0.000 0.000 0.225 201 S C 0.459 174.791 174.600 -0.447 0.000 0.977 201 S CA 0.310 57.809 58.200 -1.168 0.000 0.926 201 S CB -0.720 61.657 63.200 -1.371 0.000 0.769 201 S HN 0.165 nan 8.310 nan 0.000 0.533 202 N N 1.841 120.394 118.700 -0.246 0.000 2.699 202 N HA 0.521 5.261 4.740 -0.000 0.000 0.232 202 N C -1.480 174.107 175.510 0.128 0.000 1.027 202 N CA -0.238 52.792 53.050 -0.034 0.000 0.920 202 N CB 1.336 39.838 38.487 0.025 0.000 1.148 202 N HN 0.282 nan 8.380 nan 0.000 0.509 203 L N 1.780 123.045 121.223 0.070 0.000 2.476 203 L HA 0.308 4.648 4.340 -0.000 0.000 0.269 203 L C -0.709 176.108 176.870 -0.088 0.000 0.965 203 L CA -0.617 54.254 54.840 0.052 0.000 0.845 203 L CB 2.072 44.210 42.059 0.132 0.000 1.259 203 L HN 0.253 nan 8.230 nan 0.000 0.403 204 Q N 2.978 122.669 119.800 -0.181 0.000 2.286 204 Q HA 0.596 4.936 4.340 -0.000 0.000 0.257 204 Q C -1.625 174.017 176.000 -0.596 0.000 0.941 204 Q CA -0.030 55.507 55.803 -0.443 0.000 0.912 204 Q CB 1.408 29.749 28.738 -0.662 0.000 1.192 204 Q HN 0.512 nan 8.270 nan 0.000 0.410 205 V N 5.918 125.464 119.914 -0.613 0.000 2.378 205 V HA 0.422 4.542 4.120 -0.000 0.000 0.288 205 V C -0.985 174.741 176.094 -0.614 0.000 1.016 205 V CA -0.603 61.390 62.300 -0.512 0.000 0.840 205 V CB 0.778 32.435 31.823 -0.276 0.000 0.994 205 V HN 0.668 nan 8.190 nan 0.000 0.431 206 F N 2.688 122.457 119.950 -0.302 0.000 2.385 206 F HA 0.386 4.913 4.527 -0.000 0.000 0.360 206 F C 0.515 176.117 175.800 -0.330 0.000 1.122 206 F CA -1.100 56.717 58.000 -0.305 0.000 1.090 206 F CB 1.043 39.847 39.000 -0.327 0.000 1.150 206 F HN 0.419 nan 8.300 nan 0.000 0.472 207 D N 3.303 123.642 120.400 -0.101 0.000 2.393 207 D HA 0.365 5.005 4.640 -0.000 0.000 0.232 207 D C 0.213 176.351 176.300 -0.269 0.000 1.192 207 D CA 0.124 54.017 54.000 -0.179 0.000 0.882 207 D CB 0.991 41.725 40.800 -0.110 0.000 1.038 207 D HN 0.599 nan 8.370 nan 0.000 0.499 208 A N 4.518 127.057 122.820 -0.469 0.000 2.630 208 A HA 0.151 4.470 4.320 -0.000 0.000 0.290 208 A C 1.654 179.039 177.584 -0.331 0.000 1.267 208 A CA -0.381 51.267 52.037 -0.649 0.000 0.950 208 A CB 0.001 18.192 19.000 -1.350 0.000 1.144 208 A HN 0.523 nan 8.150 nan 0.000 0.527 209 R N 0.909 121.289 120.500 -0.200 0.000 2.285 209 R HA -0.103 4.237 4.340 -0.000 0.000 0.213 209 R C 1.070 177.320 176.300 -0.083 0.000 1.068 209 R CA 1.231 57.267 56.100 -0.106 0.000 1.004 209 R CB -0.009 30.272 30.300 -0.032 0.000 0.873 209 R HN 0.723 nan 8.270 nan 0.000 0.467 210 N N -0.281 118.387 118.700 -0.054 0.000 2.280 210 N HA -0.051 4.689 4.740 -0.000 0.000 0.192 210 N C 0.282 175.822 175.510 0.050 0.000 1.109 210 N CA -0.215 52.837 53.050 0.004 0.000 0.855 210 N CB -0.392 38.112 38.487 0.029 0.000 0.974 210 N HN -0.007 nan 8.380 nan 0.000 0.482 211 C N 0.311 119.635 119.300 0.040 0.000 2.665 211 C HA 0.294 4.754 4.460 -0.000 0.000 0.416 211 C C 1.813 176.932 174.990 0.214 0.000 1.305 211 C CA 0.454 59.578 59.018 0.177 0.000 1.903 211 C CB -0.080 27.832 27.740 0.287 0.000 2.704 211 C HN 0.617 nan 8.230 nan 0.000 0.629 212 S N 0.929 116.831 115.700 0.336 0.000 2.882 212 S HA 0.208 4.678 4.470 -0.000 0.000 0.258 212 S C 0.507 175.318 174.600 0.351 0.000 1.081 212 S CA 0.692 59.122 58.200 0.384 0.000 0.886 212 S CB -0.054 63.277 63.200 0.218 0.000 0.855 212 S HN 1.019 nan 8.310 nan 0.000 0.467 213 T N -0.969 113.743 114.554 0.264 0.000 2.942 213 T HA 0.814 5.164 4.350 -0.000 0.000 0.289 213 T C 1.239 176.021 174.700 0.137 0.000 1.044 213 T CA -0.080 62.115 62.100 0.158 0.000 1.023 213 T CB 1.371 70.314 68.868 0.126 0.000 1.123 213 T HN 0.175 nan 8.240 nan 0.000 0.512 214 A N 0.708 123.574 122.820 0.075 0.000 1.908 214 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 214 A C 2.311 179.869 177.584 -0.044 0.000 1.181 214 A CA 2.207 54.275 52.037 0.051 0.000 0.627 214 A CB -1.284 17.828 19.000 0.187 0.000 0.818 214 A HN 0.889 nan 8.150 nan 0.000 0.445 215 Q N 0.122 119.975 119.800 0.087 0.000 2.135 215 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 215 Q C 1.753 177.764 176.000 0.019 0.000 0.981 215 Q CA 2.320 58.157 55.803 0.057 0.000 0.856 215 Q CB -0.374 28.479 28.738 0.191 0.000 0.902 215 Q HN 0.773 nan 8.270 nan 0.000 0.425 216 E N -0.798 119.443 120.200 0.068 0.000 2.107 216 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 216 E C 2.018 178.727 176.600 0.183 0.000 0.982 216 E CA 1.062 57.513 56.400 0.085 0.000 0.809 216 E CB -0.104 29.698 29.700 0.170 0.000 0.756 216 E HN 0.428 nan 8.360 nan 0.000 0.459 217 M N 0.117 119.834 119.600 0.195 0.000 2.065 217 M HA -0.179 4.301 4.480 -0.000 0.000 0.259 217 M C 2.214 178.611 176.300 0.162 0.000 1.069 217 M CA 1.361 56.778 55.300 0.195 0.000 1.110 217 M CB -0.320 32.164 32.600 -0.193 0.000 1.328 217 M HN 0.134 nan 8.290 nan 0.000 0.405 218 F N 1.409 121.200 119.950 -0.265 0.000 2.120 218 F HA -0.285 4.242 4.527 -0.000 0.000 0.300 218 F C 2.271 177.968 175.800 -0.173 0.000 1.095 218 F CA 1.879 59.653 58.000 -0.378 0.000 1.249 218 F CB -0.613 37.817 39.000 -0.950 0.000 0.995 218 F HN 0.200 nan 8.300 nan 0.000 0.480 219 Q N -1.195 118.386 119.800 -0.365 0.000 2.119 219 Q HA -0.204 4.135 4.340 -0.000 0.000 0.201 219 Q C 2.216 178.015 176.000 -0.335 0.000 0.972 219 Q CA 1.527 57.062 55.803 -0.447 0.000 0.847 219 Q CB -0.426 28.114 28.738 -0.330 0.000 0.903 219 Q HN 0.524 nan 8.270 nan 0.000 0.433 220 H N 0.329 119.339 119.070 -0.099 0.000 2.357 220 H HA -0.060 4.495 4.556 -0.000 0.000 0.301 220 H C 2.145 177.425 175.328 -0.080 0.000 1.082 220 H CA 1.165 57.161 56.048 -0.087 0.000 1.342 220 H CB -0.057 29.733 29.762 0.046 0.000 1.389 220 H HN 0.250 nan 8.280 nan 0.000 0.511 221 I N -0.072 120.578 120.570 0.133 0.000 2.226 221 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 221 I C 2.639 178.724 176.117 -0.053 0.000 1.100 221 I CA 0.807 62.149 61.300 0.071 0.000 1.374 221 I CB -0.263 37.796 38.000 0.098 0.000 1.057 221 I HN 0.215 nan 8.210 nan 0.000 0.413 222 C N 0.223 119.393 119.300 -0.217 0.000 2.446 222 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 222 C C 2.962 177.869 174.990 -0.139 0.000 1.275 222 C CA 0.550 59.430 59.018 -0.230 0.000 1.727 222 C CB -1.085 26.395 27.740 -0.433 0.000 2.010 222 C HN 0.451 nan 8.230 nan 0.000 0.486 223 R N 0.188 120.579 120.500 -0.181 0.000 2.096 223 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 223 R C 2.015 178.208 176.300 -0.179 0.000 1.127 223 R CA 1.825 57.800 56.100 -0.209 0.000 0.968 223 R CB -0.758 29.344 30.300 -0.331 0.000 0.861 223 R HN 0.778 nan 8.270 nan 0.000 0.440 224 H N -0.108 118.807 119.070 -0.259 0.000 2.276 224 H HA -0.026 4.530 4.556 -0.000 0.000 0.301 224 H C 2.288 177.657 175.328 0.068 0.000 1.073 224 H CA 2.054 58.038 56.048 -0.106 0.000 1.311 224 H CB -0.098 29.644 29.762 -0.034 0.000 1.379 224 H HN 0.107 nan 8.280 nan 0.000 0.494 225 I N 0.284 120.990 120.570 0.227 0.000 2.185 225 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 225 I C 2.459 178.663 176.117 0.145 0.000 1.088 225 I CA 1.035 62.420 61.300 0.143 0.000 1.347 225 I CB -0.212 37.805 38.000 0.028 0.000 1.041 225 I HN 0.350 nan 8.210 nan 0.000 0.415 226 L N -0.003 121.281 121.223 0.102 0.000 2.056 226 L HA -0.252 4.088 4.340 -0.000 0.000 0.207 226 L C 2.467 179.408 176.870 0.117 0.000 1.078 226 L CA 1.814 56.701 54.840 0.078 0.000 0.749 226 L CB -0.837 41.242 42.059 0.033 0.000 0.901 226 L HN 0.259 nan 8.230 nan 0.000 0.433 227 Y N -0.024 120.318 120.300 0.070 0.000 2.133 227 Y HA -0.170 4.379 4.550 -0.000 0.000 0.287 227 Y C 2.382 178.367 175.900 0.140 0.000 1.134 227 Y CA 1.964 60.137 58.100 0.121 0.000 1.133 227 Y CB -0.548 38.050 38.460 0.230 0.000 0.987 227 Y HN 0.216 nan 8.280 nan 0.000 0.502 228 A N -0.311 122.721 122.820 0.353 0.000 1.883 228 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 228 A C 2.206 179.860 177.584 0.117 0.000 1.186 228 A CA 2.441 54.640 52.037 0.269 0.000 0.624 228 A CB -1.441 17.799 19.000 0.399 0.000 0.822 228 A HN 0.543 nan 8.150 nan 0.000 0.444 229 T N -0.179 114.443 114.554 0.113 0.000 2.708 229 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 229 T C 1.199 175.913 174.700 0.024 0.000 1.037 229 T CA 1.406 63.556 62.100 0.082 0.000 1.146 229 T CB -0.454 68.461 68.868 0.078 0.000 0.865 229 T HN 0.626 nan 8.240 nan 0.000 0.435 230 N N 1.288 119.969 118.700 -0.032 0.000 2.701 230 N HA -0.260 4.480 4.740 -0.000 0.000 0.250 230 N C 0.075 175.564 175.510 -0.034 0.000 1.046 230 N CA 1.023 54.030 53.050 -0.072 0.000 0.733 230 N CB -1.755 36.649 38.487 -0.139 0.000 0.973 230 N HN 0.495 nan 8.380 nan 0.000 0.541 231 N N -2.154 116.540 118.700 -0.010 0.000 2.776 231 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 231 N C 0.912 176.418 175.510 -0.007 0.000 1.112 231 N CA 2.395 55.440 53.050 -0.008 0.000 0.733 231 N CB -1.245 37.233 38.487 -0.016 0.000 1.097 231 N HN 1.170 nan 8.380 nan 0.000 0.558 232 G N -0.816 107.989 108.800 0.009 0.000 2.284 232 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.216 232 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.216 232 G C 0.096 175.005 174.900 0.015 0.000 1.009 232 G CA 0.168 45.279 45.100 0.018 0.000 0.625 232 G HN 0.658 nan 8.290 nan 0.000 0.501 233 N N 2.398 121.089 118.700 -0.014 0.000 3.178 233 N HA 0.280 5.020 4.740 -0.000 0.000 0.300 233 N C 0.949 176.451 175.510 -0.014 0.000 1.242 233 N CA -0.457 52.568 53.050 -0.041 0.000 1.192 233 N CB -0.588 37.865 38.487 -0.056 0.000 1.463 233 N HN 0.386 nan 8.380 nan 0.000 0.539 234 I N 1.302 121.901 120.570 0.048 0.000 2.919 234 I HA -0.148 4.022 4.170 -0.000 0.000 0.303 234 I C 0.877 177.133 176.117 0.232 0.000 1.221 234 I CA 0.895 62.296 61.300 0.167 0.000 1.444 234 I CB -0.331 37.862 38.000 0.322 0.000 1.331 234 I HN 0.298 nan 8.210 nan 0.000 0.572 235 R N 3.611 124.237 120.500 0.209 0.000 2.621 235 R HA 0.397 4.736 4.340 -0.000 0.000 0.292 235 R C -0.486 175.980 176.300 0.275 0.000 0.969 235 R CA -0.661 55.581 56.100 0.235 0.000 0.887 235 R CB 2.004 32.318 30.300 0.024 0.000 1.180 235 R HN 0.561 nan 8.270 nan 0.000 0.450 236 S N 1.451 117.292 115.700 0.235 0.000 2.528 236 S HA 0.531 5.001 4.470 -0.000 0.000 0.277 236 S C -0.467 174.163 174.600 0.050 0.000 1.297 236 S CA -0.261 57.974 58.200 0.058 0.000 1.052 236 S CB 1.246 64.395 63.200 -0.085 0.000 0.917 236 S HN 0.671 nan 8.310 nan 0.000 0.492 237 A N 3.131 125.953 122.820 0.004 0.000 2.594 237 A HA 0.880 5.200 4.320 -0.000 0.000 0.291 237 A C -1.271 176.264 177.584 -0.081 0.000 1.105 237 A CA -0.679 51.272 52.037 -0.143 0.000 0.694 237 A CB 1.224 20.088 19.000 -0.227 0.000 1.291 237 A HN 0.795 nan 8.150 nan 0.000 0.410 238 I N -0.026 120.442 120.570 -0.169 0.000 2.752 238 I HA 0.613 4.783 4.170 -0.000 0.000 0.295 238 I C -1.299 174.820 176.117 0.003 0.000 1.219 238 I CA -0.079 61.258 61.300 0.063 0.000 1.030 238 I CB 2.448 40.440 38.000 -0.014 0.000 1.259 238 I HN 0.600 nan 8.210 nan 0.000 0.423 239 T N 6.056 120.689 114.554 0.132 0.000 2.809 239 T HA 0.467 4.817 4.350 -0.000 0.000 0.284 239 T C -0.828 173.707 174.700 -0.276 0.000 0.992 239 T CA -0.367 61.696 62.100 -0.063 0.000 0.957 239 T CB 1.584 70.435 68.868 -0.028 0.000 0.942 239 T HN 0.259 nan 8.240 nan 0.000 0.439 240 V N 4.998 124.682 119.914 -0.383 0.000 2.350 240 V HA 0.484 4.604 4.120 -0.000 0.000 0.276 240 V C -0.328 175.498 176.094 -0.447 0.000 1.028 240 V CA -0.718 61.371 62.300 -0.351 0.000 0.860 240 V CB 0.083 31.672 31.823 -0.388 0.000 0.990 240 V HN 0.753 nan 8.190 nan 0.000 0.453 241 F N 4.884 124.802 119.950 -0.053 0.000 2.364 241 F HA 0.496 5.023 4.527 -0.000 0.000 0.316 241 F C -1.805 173.916 175.800 -0.133 0.000 1.133 241 F CA -2.396 55.501 58.000 -0.172 0.000 1.051 241 F CB 0.544 39.453 39.000 -0.150 0.000 1.342 241 F HN 0.301 nan 8.300 nan 0.000 0.507 242 P HA -0.038 nan 4.420 nan 0.000 0.265 242 P C -1.171 176.108 177.300 -0.036 0.000 1.187 242 P CA -0.054 62.934 63.100 -0.188 0.000 0.766 242 P CB 0.232 31.654 31.700 -0.464 0.000 0.820 243 Q N 3.179 122.889 119.800 -0.151 0.000 2.417 243 Q HA 0.138 4.478 4.340 -0.000 0.000 0.241 243 Q C 0.103 175.977 176.000 -0.210 0.000 1.008 243 Q CA -0.637 54.882 55.803 -0.474 0.000 0.901 243 Q CB 0.759 28.954 28.738 -0.904 0.000 1.259 243 Q HN 0.328 nan 8.270 nan 0.000 0.489 244 R N 1.265 121.644 120.500 -0.201 0.000 2.522 244 R HA -0.009 4.331 4.340 -0.000 0.000 0.284 244 R C 0.267 176.521 176.300 -0.076 0.000 1.032 244 R CA 0.758 56.819 56.100 -0.064 0.000 1.049 244 R CB 0.523 30.787 30.300 -0.061 0.000 0.956 244 R HN 0.940 nan 8.270 nan 0.000 0.422 245 S N 2.679 118.376 115.700 -0.004 0.000 2.460 245 S HA -0.063 4.407 4.470 -0.000 0.000 0.185 245 S C 0.856 175.462 174.600 0.010 0.000 0.908 245 S CA 0.475 58.665 58.200 -0.017 0.000 0.894 245 S CB -0.123 63.060 63.200 -0.029 0.000 0.855 245 S HN 0.831 nan 8.310 nan 0.000 0.574 246 D N -0.362 120.077 120.400 0.066 0.000 2.398 246 D HA 0.367 5.007 4.640 -0.000 0.000 0.210 246 D C 1.317 177.657 176.300 0.067 0.000 1.094 246 D CA 0.559 54.602 54.000 0.072 0.000 0.839 246 D CB -0.046 40.815 40.800 0.101 0.000 0.963 246 D HN 0.816 nan 8.370 nan 0.000 0.506 247 G N 0.613 109.458 108.800 0.074 0.000 2.175 247 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.244 247 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.244 247 G C 0.904 175.814 174.900 0.016 0.000 0.982 247 G CA 0.313 45.434 45.100 0.035 0.000 0.641 247 G HN 0.422 nan 8.290 nan 0.000 0.527 248 K N -0.075 120.345 120.400 0.033 0.000 2.387 248 K HA 0.259 4.578 4.320 -0.000 0.000 0.203 248 K C 0.548 176.921 176.600 -0.378 0.000 1.030 248 K CA -0.173 56.027 56.287 -0.144 0.000 1.099 248 K CB 0.286 32.683 32.500 -0.172 0.000 0.863 248 K HN 0.561 nan 8.250 nan 0.000 0.529 249 H N 0.208 119.284 119.070 0.010 0.000 2.665 249 H HA 0.130 4.686 4.556 -0.000 0.000 0.248 249 H C -0.843 174.520 175.328 0.057 0.000 1.175 249 H CA -0.557 55.503 56.048 0.020 0.000 0.952 249 H CB 0.611 30.405 29.762 0.053 0.000 1.883 249 H HN 0.053 nan 8.280 nan 0.000 0.623 250 D N 0.998 121.467 120.400 0.114 0.000 2.458 250 D HA 0.005 4.645 4.640 -0.000 0.000 0.243 250 D C 0.056 176.428 176.300 0.120 0.000 1.146 250 D CA 0.560 54.650 54.000 0.149 0.000 0.877 250 D CB 0.521 41.376 40.800 0.090 0.000 1.176 250 D HN 0.051 nan 8.370 nan 0.000 0.461 251 F N 2.882 122.872 119.950 0.067 0.000 2.420 251 F HA 0.328 4.855 4.527 -0.000 0.000 0.352 251 F C 1.011 176.835 175.800 0.039 0.000 1.108 251 F CA -0.113 57.903 58.000 0.028 0.000 1.162 251 F CB 0.682 39.694 39.000 0.019 0.000 1.118 251 F HN -0.111 nan 8.300 nan 0.000 0.510 252 R N 3.620 124.205 120.500 0.142 0.000 2.698 252 R HA 0.541 4.881 4.340 -0.000 0.000 0.275 252 R C -1.791 174.637 176.300 0.214 0.000 1.001 252 R CA -1.167 55.034 56.100 0.170 0.000 0.896 252 R CB 2.199 32.602 30.300 0.172 0.000 1.218 252 R HN 0.471 nan 8.270 nan 0.000 0.462 253 L N 1.560 122.894 121.223 0.185 0.000 2.287 253 L HA 0.372 4.712 4.340 -0.000 0.000 0.287 253 L C 0.522 177.570 176.870 0.298 0.000 1.022 253 L CA -0.168 54.794 54.840 0.203 0.000 0.814 253 L CB 1.006 43.112 42.059 0.077 0.000 1.217 253 L HN 0.583 nan 8.230 nan 0.000 0.420 254 W N 0.671 122.010 121.300 0.065 0.000 2.595 254 W HA 0.030 4.689 4.660 -0.000 0.000 0.257 254 W C 0.662 177.169 176.519 -0.021 0.000 1.267 254 W CA -0.450 57.003 57.345 0.181 0.000 1.300 254 W CB -0.952 28.752 29.460 0.407 0.000 1.120 254 W HN 0.484 nan 8.180 nan 0.000 0.618 255 N N -0.232 118.472 118.700 0.008 0.000 2.482 255 N HA 0.053 4.793 4.740 -0.000 0.000 0.260 255 N C 1.333 176.659 175.510 -0.307 0.000 1.236 255 N CA 0.774 53.564 53.050 -0.434 0.000 0.938 255 N CB 0.795 39.159 38.487 -0.204 0.000 1.128 255 N HN -0.139 nan 8.380 nan 0.000 0.448 256 S N 0.154 115.636 115.700 -0.363 0.000 2.439 256 S HA 0.043 4.512 4.470 -0.000 0.000 0.224 256 S C 0.260 174.748 174.600 -0.187 0.000 1.029 256 S CA 0.414 58.489 58.200 -0.208 0.000 0.946 256 S CB 0.079 63.189 63.200 -0.150 0.000 0.797 256 S HN 0.625 nan 8.310 nan 0.000 0.504 257 Q N -0.464 119.214 119.800 -0.204 0.000 2.421 257 Q HA 0.517 4.857 4.340 -0.000 0.000 0.280 257 Q C 0.209 176.072 176.000 -0.229 0.000 1.085 257 Q CA -0.546 55.136 55.803 -0.202 0.000 0.807 257 Q CB 2.107 30.761 28.738 -0.140 0.000 1.405 257 Q HN 0.082 nan 8.270 nan 0.000 0.419 258 L N 0.645 121.724 121.223 -0.240 0.000 1.989 258 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 258 L C 0.567 177.285 176.870 -0.253 0.000 1.071 258 L CA 1.469 56.181 54.840 -0.215 0.000 0.749 258 L CB -0.014 41.909 42.059 -0.227 0.000 0.890 258 L HN 0.533 nan 8.230 nan 0.000 0.431 259 I N -0.593 119.745 120.570 -0.387 0.000 2.362 259 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 259 I C -0.127 175.356 176.117 -1.056 0.000 0.994 259 I CA -0.336 60.589 61.300 -0.625 0.000 1.158 259 I CB 1.743 39.360 38.000 -0.638 0.000 1.315 259 I HN 0.074 nan 8.210 nan 0.000 0.451 260 R N 4.256 124.263 120.500 -0.822 0.000 2.716 260 R HA 0.513 4.853 4.340 -0.000 0.000 0.271 260 R C -1.870 174.192 176.300 -0.397 0.000 1.028 260 R CA -0.631 55.089 56.100 -0.634 0.000 0.883 260 R CB 1.584 31.738 30.300 -0.243 0.000 1.250 260 R HN 0.296 nan 8.270 nan 0.000 0.465 261 Y N 0.444 120.765 120.300 0.035 0.000 2.403 261 Y HA 0.653 5.203 4.550 -0.000 0.000 0.323 261 Y C 0.641 176.530 175.900 -0.019 0.000 1.226 261 Y CA -0.413 57.717 58.100 0.051 0.000 1.235 261 Y CB 1.625 40.178 38.460 0.155 0.000 1.248 261 Y HN 0.720 nan 8.280 nan 0.000 0.489 262 A N 0.707 123.587 122.820 0.100 0.000 2.304 262 A HA 0.689 5.009 4.320 -0.000 0.000 0.271 262 A C 0.293 177.664 177.584 -0.356 0.000 1.091 262 A CA 0.115 52.033 52.037 -0.198 0.000 0.812 262 A CB -0.099 18.735 19.000 -0.277 0.000 1.056 262 A HN 0.905 nan 8.150 nan 0.000 0.489 263 G N -0.106 108.407 108.800 -0.480 0.000 2.626 263 G HA2 0.576 4.536 3.960 -0.000 0.000 0.304 263 G HA3 0.576 4.536 3.960 -0.000 0.000 0.304 263 G C -1.271 173.376 174.900 -0.423 0.000 1.385 263 G CA -0.248 44.632 45.100 -0.368 0.000 0.957 263 G HN 0.533 nan 8.290 nan 0.000 0.504 264 Y N 0.565 120.889 120.300 0.040 0.000 2.393 264 Y HA 0.419 4.969 4.550 -0.000 0.000 0.341 264 Y C 0.451 176.391 175.900 0.067 0.000 0.988 264 Y CA -1.129 57.023 58.100 0.087 0.000 1.078 264 Y CB 2.740 41.310 38.460 0.184 0.000 1.203 264 Y HN 0.455 nan 8.280 nan 0.000 0.453 265 Q N 3.622 123.562 119.800 0.233 0.000 3.006 265 Q HA 0.238 4.578 4.340 -0.000 0.000 0.260 265 Q C -0.685 175.384 176.000 0.115 0.000 1.356 265 Q CA -0.260 55.621 55.803 0.130 0.000 1.070 265 Q CB -0.102 28.691 28.738 0.092 0.000 1.507 265 Q HN 0.523 nan 8.270 nan 0.000 0.568 266 M N 2.991 122.656 119.600 0.108 0.000 2.235 266 M HA -0.027 4.453 4.480 -0.000 0.000 0.316 266 M C -1.223 175.080 176.300 0.005 0.000 1.035 266 M CA -0.874 54.449 55.300 0.039 0.000 1.084 266 M CB -0.375 32.240 32.600 0.026 0.000 1.529 266 M HN 0.325 nan 8.290 nan 0.000 0.440 267 P HA -0.204 nan 4.420 nan 0.000 0.215 267 P C 0.469 177.758 177.300 -0.019 0.000 1.157 267 P CA 1.711 64.792 63.100 -0.033 0.000 0.874 267 P CB -0.423 31.242 31.700 -0.059 0.000 0.790 268 D N -0.940 119.448 120.400 -0.020 0.000 2.387 268 D HA -0.019 4.621 4.640 -0.000 0.000 0.257 268 D C 1.444 177.742 176.300 -0.003 0.000 1.198 268 D CA 0.921 54.913 54.000 -0.013 0.000 0.945 268 D CB -1.107 39.684 40.800 -0.016 0.000 0.907 268 D HN 0.373 nan 8.370 nan 0.000 0.518 269 G N 0.612 109.414 108.800 0.002 0.000 2.347 269 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.247 269 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.247 269 G C 0.605 175.513 174.900 0.014 0.000 1.037 269 G CA 0.674 45.780 45.100 0.009 0.000 0.622 269 G HN 0.793 nan 8.290 nan 0.000 0.521 270 T N 0.583 115.145 114.554 0.013 0.000 2.869 270 T HA 0.669 5.019 4.350 -0.000 0.000 0.295 270 T C 0.583 175.296 174.700 0.023 0.000 0.987 270 T CA -0.824 61.285 62.100 0.015 0.000 1.109 270 T CB 1.699 70.573 68.868 0.010 0.000 0.932 270 T HN 0.365 nan 8.240 nan 0.000 0.518 271 I N 2.514 123.095 120.570 0.017 0.000 2.581 271 I HA 0.379 4.549 4.170 -0.000 0.000 0.288 271 I C 0.745 176.865 176.117 0.005 0.000 1.047 271 I CA -0.357 60.955 61.300 0.021 0.000 1.374 271 I CB 0.985 38.982 38.000 -0.005 0.000 1.423 271 I HN 0.817 nan 8.210 nan 0.000 0.549 272 R N 2.528 123.055 120.500 0.044 0.000 2.670 272 R HA 0.600 4.940 4.340 -0.000 0.000 0.289 272 R C 0.308 176.581 176.300 -0.045 0.000 0.965 272 R CA 0.384 56.502 56.100 0.031 0.000 0.899 272 R CB 1.638 32.023 30.300 0.143 0.000 1.173 272 R HN 0.889 nan 8.270 nan 0.000 0.456 273 G N 2.721 111.379 108.800 -0.237 0.000 2.596 273 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.258 273 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.258 273 G C -1.051 173.349 174.900 -0.833 0.000 1.207 273 G CA 0.301 45.148 45.100 -0.423 0.000 0.954 273 G HN 0.651 nan 8.290 nan 0.000 0.551 274 D N 1.565 121.734 120.400 -0.385 0.000 2.464 274 D HA 0.689 5.329 4.640 -0.000 0.000 0.243 274 D C 1.283 177.536 176.300 -0.078 0.000 1.104 274 D CA 0.676 54.570 54.000 -0.178 0.000 0.883 274 D CB 0.727 41.695 40.800 0.279 0.000 1.050 274 D HN 0.912 nan 8.370 nan 0.000 0.524 275 A N 3.331 126.095 122.820 -0.094 0.000 2.131 275 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 275 A C 2.033 179.630 177.584 0.022 0.000 1.158 275 A CA 1.749 53.767 52.037 -0.031 0.000 0.665 275 A CB -0.230 18.758 19.000 -0.020 0.000 0.795 275 A HN 0.588 nan 8.150 nan 0.000 0.460 276 A N -0.256 122.602 122.820 0.064 0.000 1.930 276 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 276 A C 2.034 179.665 177.584 0.079 0.000 1.175 276 A CA 1.906 53.995 52.037 0.086 0.000 0.627 276 A CB -1.004 18.072 19.000 0.128 0.000 0.815 276 A HN 0.825 nan 8.150 nan 0.000 0.443 277 T N -2.187 112.412 114.554 0.075 0.000 3.332 277 T HA 0.479 4.829 4.350 -0.000 0.000 0.246 277 T C 1.130 175.848 174.700 0.029 0.000 0.943 277 T CA -0.145 62.003 62.100 0.079 0.000 0.922 277 T CB -0.353 68.572 68.868 0.095 0.000 1.086 277 T HN 0.255 nan 8.240 nan 0.000 0.590 278 L N 0.249 121.480 121.223 0.013 0.000 1.988 278 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 278 L C 2.967 179.822 176.870 -0.025 0.000 1.071 278 L CA 1.712 56.543 54.840 -0.016 0.000 0.744 278 L CB -0.406 41.654 42.059 0.002 0.000 0.893 278 L HN 0.418 nan 8.230 nan 0.000 0.433 279 E N -0.266 119.927 120.200 -0.011 0.000 2.085 279 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 279 E C 2.135 178.646 176.600 -0.148 0.000 0.994 279 E CA 1.386 57.746 56.400 -0.067 0.000 0.801 279 E CB -0.080 29.597 29.700 -0.039 0.000 0.743 279 E HN 0.330 nan 8.360 nan 0.000 0.453 280 F N 1.221 121.018 119.950 -0.256 0.000 2.146 280 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 280 F C 2.293 177.958 175.800 -0.225 0.000 1.096 280 F CA 1.745 59.557 58.000 -0.314 0.000 1.275 280 F CB -0.619 38.254 39.000 -0.211 0.000 1.008 280 F HN -0.044 nan 8.300 nan 0.000 0.480 281 T N 0.346 114.767 114.554 -0.222 0.000 2.720 281 T HA -0.220 4.129 4.350 -0.000 0.000 0.268 281 T C 1.920 176.498 174.700 -0.202 0.000 1.037 281 T CA 1.538 63.477 62.100 -0.268 0.000 1.144 281 T CB -0.238 68.511 68.868 -0.198 0.000 0.864 281 T HN 0.242 nan 8.240 nan 0.000 0.444 282 Q N 0.324 120.030 119.800 -0.158 0.000 2.084 282 Q HA -0.014 4.326 4.340 -0.000 0.000 0.202 282 Q C 2.416 178.310 176.000 -0.177 0.000 0.978 282 Q CA 0.994 56.732 55.803 -0.109 0.000 0.844 282 Q CB -0.773 27.914 28.738 -0.084 0.000 0.898 282 Q HN 0.379 nan 8.270 nan 0.000 0.426 283 L N 0.315 121.358 121.223 -0.299 0.000 2.042 283 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 283 L C 2.322 179.003 176.870 -0.315 0.000 1.076 283 L CA 1.678 56.331 54.840 -0.311 0.000 0.749 283 L CB -0.757 41.056 42.059 -0.409 0.000 0.893 283 L HN 0.213 nan 8.230 nan 0.000 0.432 284 C N -0.793 118.226 119.300 -0.469 0.000 2.419 284 C HA -0.098 4.361 4.460 -0.000 0.000 0.281 284 C C 2.698 177.668 174.990 -0.033 0.000 1.336 284 C CA 0.618 59.430 59.018 -0.343 0.000 1.770 284 C CB -0.977 26.436 27.740 -0.545 0.000 1.929 284 C HN 0.549 nan 8.230 nan 0.000 0.509 285 I N 0.887 121.454 120.570 -0.004 0.000 2.406 285 I HA -0.114 4.056 4.170 -0.000 0.000 0.249 285 I C 1.889 177.983 176.117 -0.039 0.000 1.122 285 I CA 1.324 62.646 61.300 0.037 0.000 1.431 285 I CB -0.459 37.565 38.000 0.041 0.000 1.087 285 I HN 0.235 nan 8.210 nan 0.000 0.424 286 D N 0.935 121.283 120.400 -0.086 0.000 2.218 286 D HA -0.079 4.561 4.640 -0.000 0.000 0.204 286 D C 1.865 178.089 176.300 -0.128 0.000 0.976 286 D CA 1.123 55.053 54.000 -0.117 0.000 0.853 286 D CB -0.058 40.650 40.800 -0.153 0.000 0.939 286 D HN 0.311 nan 8.370 nan 0.000 0.481 287 L N -0.944 120.212 121.223 -0.112 0.000 2.629 287 L HA 0.287 4.627 4.340 -0.000 0.000 0.230 287 L C 1.309 178.131 176.870 -0.080 0.000 1.151 287 L CA 0.186 54.961 54.840 -0.108 0.000 0.924 287 L CB -0.044 41.942 42.059 -0.122 0.000 1.137 287 L HN 0.101 nan 8.230 nan 0.000 0.457 288 G N -0.729 108.038 108.800 -0.055 0.000 2.157 288 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.239 288 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.239 288 G C -0.123 174.771 174.900 -0.010 0.000 0.982 288 G CA -0.258 44.813 45.100 -0.049 0.000 0.650 288 G HN 0.390 nan 8.290 nan 0.000 0.527 289 W N 2.592 123.803 121.300 -0.148 0.000 2.210 289 W HA 0.612 5.272 4.660 -0.000 0.000 0.330 289 W C 0.234 176.688 176.519 -0.107 0.000 1.334 289 W CA -0.690 56.574 57.345 -0.134 0.000 1.227 289 W CB 0.684 30.053 29.460 -0.151 0.000 1.178 289 W HN -0.072 nan 8.180 nan 0.000 0.560 290 K N 7.806 127.656 120.400 -0.917 0.000 2.292 290 K HA 0.211 4.531 4.320 -0.000 0.000 0.290 290 K C -2.281 173.496 176.600 -1.370 0.000 1.083 290 K CA -1.872 53.896 56.287 -0.864 0.000 0.918 290 K CB 0.183 32.368 32.500 -0.526 0.000 1.089 290 K HN 0.252 nan 8.250 nan 0.000 0.473 291 P HA 0.173 nan 4.420 nan 0.000 0.268 291 P C 0.092 176.929 177.300 -0.771 0.000 1.204 291 P CA -0.029 62.457 63.100 -1.023 0.000 0.768 291 P CB 0.580 31.704 31.700 -0.961 0.000 0.842 292 R N 1.868 122.023 120.500 -0.575 0.000 2.543 292 R HA 0.158 4.498 4.340 -0.000 0.000 0.323 292 R C -0.122 176.073 176.300 -0.176 0.000 1.002 292 R CA -0.341 55.612 56.100 -0.245 0.000 1.106 292 R CB -0.182 30.078 30.300 -0.067 0.000 1.280 292 R HN 0.472 nan 8.270 nan 0.000 0.549 293 Y N 0.262 120.228 120.300 -0.558 0.000 2.935 293 Y HA -0.313 4.236 4.550 -0.000 0.000 0.218 293 Y C 1.061 176.813 175.900 -0.248 0.000 1.121 293 Y CA 0.647 58.240 58.100 -0.845 0.000 1.022 293 Y CB -1.663 36.426 38.460 -0.618 0.000 1.179 293 Y HN 0.262 nan 8.280 nan 0.000 0.541 294 G N -0.340 108.557 108.800 0.161 0.000 2.753 294 G HA2 0.568 4.528 3.960 -0.000 0.000 0.285 294 G HA3 0.568 4.528 3.960 -0.000 0.000 0.285 294 G C 0.600 175.627 174.900 0.213 0.000 1.344 294 G CA -0.978 44.237 45.100 0.192 0.000 1.050 294 G HN 0.290 nan 8.290 nan 0.000 0.532 295 R N -1.434 119.101 120.500 0.059 0.000 2.254 295 R HA 0.173 4.513 4.340 -0.000 0.000 0.195 295 R C -0.129 175.807 176.300 -0.606 0.000 0.957 295 R CA 0.537 56.496 56.100 -0.235 0.000 1.024 295 R CB 0.210 30.319 30.300 -0.318 0.000 0.952 295 R HN 0.356 nan 8.270 nan 0.000 0.484 296 F N 0.832 120.748 119.950 -0.056 0.000 2.688 296 F HA 0.242 4.769 4.527 -0.000 0.000 0.376 296 F C -0.738 175.081 175.800 0.031 0.000 1.428 296 F CA -1.135 56.593 58.000 -0.454 0.000 1.156 296 F CB 0.636 39.311 39.000 -0.542 0.000 1.141 296 F HN -0.286 nan 8.300 nan 0.000 0.521 297 D N 1.666 122.269 120.400 0.338 0.000 2.352 297 D HA 0.144 4.784 4.640 -0.000 0.000 0.245 297 D C 0.238 176.809 176.300 0.450 0.000 1.224 297 D CA 0.192 54.451 54.000 0.432 0.000 0.879 297 D CB 1.735 42.843 40.800 0.513 0.000 1.057 297 D HN -0.064 nan 8.370 nan 0.000 0.491 298 V N 4.242 124.396 119.914 0.400 0.000 2.458 298 V HA -0.053 4.067 4.120 -0.000 0.000 0.287 298 V C 1.138 177.253 176.094 0.034 0.000 1.009 298 V CA -0.099 62.305 62.300 0.174 0.000 1.091 298 V CB -0.134 31.751 31.823 0.104 0.000 0.960 298 V HN 0.357 nan 8.190 nan 0.000 0.476 299 L N 8.561 129.692 121.223 -0.154 0.000 2.476 299 L HA 0.292 4.632 4.340 -0.000 0.000 0.264 299 L C -1.689 174.956 176.870 -0.376 0.000 1.224 299 L CA -1.122 53.445 54.840 -0.455 0.000 0.821 299 L CB 0.494 42.373 42.059 -0.301 0.000 1.101 299 L HN 0.477 nan 8.230 nan 0.000 0.488 300 P HA 0.241 nan 4.420 nan 0.000 0.285 300 P C -1.161 176.081 177.300 -0.096 0.000 1.269 300 P CA -0.637 62.286 63.100 -0.296 0.000 0.844 300 P CB 1.099 32.536 31.700 -0.439 0.000 1.094 301 L N 1.459 122.691 121.223 0.016 0.000 2.360 301 L HA 0.206 4.545 4.340 -0.000 0.000 0.276 301 L C 0.265 177.209 176.870 0.122 0.000 1.121 301 L CA -0.486 54.411 54.840 0.096 0.000 0.845 301 L CB 0.651 42.801 42.059 0.152 0.000 1.143 301 L HN 0.102 nan 8.230 nan 0.000 0.452 302 V N 6.066 126.076 119.914 0.160 0.000 2.275 302 V HA 0.302 4.422 4.120 -0.000 0.000 0.272 302 V C 0.116 176.235 176.094 0.041 0.000 1.028 302 V CA -0.357 61.995 62.300 0.087 0.000 0.810 302 V CB 0.853 32.785 31.823 0.182 0.000 1.043 302 V HN 0.487 nan 8.190 nan 0.000 0.453 303 L N 4.417 125.659 121.223 0.031 0.000 2.282 303 L HA 0.599 4.939 4.340 -0.000 0.000 0.288 303 L C 0.064 176.854 176.870 -0.134 0.000 1.033 303 L CA -0.300 54.530 54.840 -0.017 0.000 0.807 303 L CB 1.329 43.383 42.059 -0.009 0.000 1.209 303 L HN 0.588 nan 8.230 nan 0.000 0.423 304 Q N 3.073 122.794 119.800 -0.131 0.000 2.314 304 Q HA 0.680 5.020 4.340 -0.000 0.000 0.259 304 Q C -1.182 174.655 176.000 -0.271 0.000 0.951 304 Q CA -0.577 55.123 55.803 -0.171 0.000 0.909 304 Q CB 1.837 30.614 28.738 0.065 0.000 1.236 304 Q HN 0.793 nan 8.270 nan 0.000 0.444 305 A N 3.968 126.553 122.820 -0.393 0.000 2.331 305 A HA 0.417 4.737 4.320 -0.000 0.000 0.320 305 A C -0.354 176.743 177.584 -0.811 0.000 1.138 305 A CA -0.308 51.220 52.037 -0.847 0.000 0.790 305 A CB 1.044 19.758 19.000 -0.477 0.000 1.206 305 A HN 0.996 nan 8.150 nan 0.000 0.470 306 D N 1.544 121.141 120.400 -1.338 0.000 2.701 306 D HA -0.134 4.505 4.640 -0.000 0.000 0.235 306 D C 1.236 177.437 176.300 -0.166 0.000 1.155 306 D CA 2.706 56.453 54.000 -0.421 0.000 0.649 306 D CB -1.116 39.619 40.800 -0.109 0.000 1.050 306 D HN 2.128 nan 8.370 nan 0.000 0.425 307 G N -0.811 107.879 108.800 -0.184 0.000 2.189 307 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.267 307 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.267 307 G C 0.399 175.249 174.900 -0.083 0.000 0.975 307 G CA 0.857 45.885 45.100 -0.120 0.000 0.644 307 G HN 0.635 nan 8.290 nan 0.000 0.537 308 Q N 0.335 120.072 119.800 -0.106 0.000 2.318 308 Q HA 0.430 4.770 4.340 -0.000 0.000 0.222 308 Q C -0.204 175.765 176.000 -0.052 0.000 1.003 308 Q CA -0.773 54.993 55.803 -0.061 0.000 0.936 308 Q CB 0.499 29.189 28.738 -0.079 0.000 1.204 308 Q HN 0.289 nan 8.270 nan 0.000 0.524 309 D N 2.711 123.076 120.400 -0.058 0.000 2.488 309 D HA 0.026 4.665 4.640 -0.000 0.000 0.238 309 D C -2.139 173.950 176.300 -0.352 0.000 1.138 309 D CA -0.747 53.105 54.000 -0.246 0.000 0.873 309 D CB 0.063 40.851 40.800 -0.019 0.000 1.183 309 D HN 0.215 nan 8.370 nan 0.000 0.458 310 P HA 0.070 nan 4.420 nan 0.000 0.268 310 P C -0.625 176.469 177.300 -0.344 0.000 1.205 310 P CA -0.034 62.687 63.100 -0.633 0.000 0.771 310 P CB 0.928 31.836 31.700 -1.319 0.000 0.858 311 E N 0.884 120.960 120.200 -0.206 0.000 2.199 311 E HA 0.349 4.699 4.350 -0.000 0.000 0.269 311 E C -0.607 175.812 176.600 -0.303 0.000 0.899 311 E CA -1.180 55.079 56.400 -0.234 0.000 0.772 311 E CB 1.932 31.532 29.700 -0.166 0.000 1.155 311 E HN 0.168 nan 8.360 nan 0.000 0.408 312 V N 3.779 123.416 119.914 -0.462 0.000 2.530 312 V HA 0.262 4.382 4.120 -0.000 0.000 0.282 312 V C -0.604 175.057 176.094 -0.722 0.000 1.048 312 V CA 0.099 62.166 62.300 -0.387 0.000 0.997 312 V CB -0.144 31.532 31.823 -0.245 0.000 0.987 312 V HN 0.512 nan 8.190 nan 0.000 0.477 313 F N 2.070 121.841 119.950 -0.298 0.000 2.585 313 F HA 0.420 4.947 4.527 -0.000 0.000 0.319 313 F C 0.368 175.971 175.800 -0.327 0.000 1.165 313 F CA -0.697 56.988 58.000 -0.524 0.000 0.949 313 F CB 1.499 39.800 39.000 -1.166 0.000 1.218 313 F HN 0.436 nan 8.300 nan 0.000 0.453 314 E N 3.457 123.639 120.200 -0.029 0.000 2.366 314 E HA 0.369 4.719 4.350 -0.000 0.000 0.266 314 E C -0.544 176.170 176.600 0.190 0.000 1.051 314 E CA -0.444 56.018 56.400 0.103 0.000 0.884 314 E CB 1.599 31.399 29.700 0.167 0.000 1.006 314 E HN 0.456 nan 8.360 nan 0.000 0.417 315 I N 3.989 124.675 120.570 0.195 0.000 2.371 315 I HA 0.134 4.303 4.170 -0.000 0.000 0.290 315 I C -2.108 174.124 176.117 0.191 0.000 1.028 315 I CA -2.164 59.280 61.300 0.239 0.000 1.345 315 I CB 0.582 38.662 38.000 0.133 0.000 1.407 315 I HN 0.158 nan 8.210 nan 0.000 0.501 316 P HA 0.034 nan 4.420 nan 0.000 0.257 316 P C -2.004 175.356 177.300 0.099 0.000 1.189 316 P CA -0.743 62.441 63.100 0.139 0.000 0.780 316 P CB 0.062 31.829 31.700 0.111 0.000 0.772 317 P HA -0.239 nan 4.420 nan 0.000 0.218 317 P C 0.896 178.234 177.300 0.065 0.000 1.147 317 P CA 1.407 64.558 63.100 0.085 0.000 0.827 317 P CB -0.028 31.724 31.700 0.088 0.000 0.778 318 D N -0.986 119.448 120.400 0.056 0.000 2.178 318 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 318 D C 1.874 178.196 176.300 0.037 0.000 0.980 318 D CA 1.022 55.047 54.000 0.042 0.000 0.842 318 D CB -0.238 40.583 40.800 0.035 0.000 0.948 318 D HN 0.265 nan 8.370 nan 0.000 0.472 319 L N 0.837 122.083 121.223 0.038 0.000 2.217 319 L HA -0.035 4.305 4.340 -0.000 0.000 0.211 319 L C 0.882 177.773 176.870 0.036 0.000 1.107 319 L CA 0.293 55.152 54.840 0.032 0.000 0.783 319 L CB 0.067 42.140 42.059 0.023 0.000 0.919 319 L HN -0.197 nan 8.230 nan 0.000 0.442 320 V N 2.449 122.388 119.914 0.041 0.000 2.313 320 V HA 0.081 4.200 4.120 -0.000 0.000 0.252 320 V C 0.168 176.294 176.094 0.054 0.000 1.112 320 V CA -0.384 61.941 62.300 0.041 0.000 0.984 320 V CB 0.505 32.352 31.823 0.040 0.000 1.157 320 V HN 0.069 nan 8.190 nan 0.000 0.493 321 L N 5.436 126.693 121.223 0.057 0.000 2.397 321 L HA 0.488 4.828 4.340 -0.000 0.000 0.271 321 L C 0.140 177.043 176.870 0.055 0.000 1.148 321 L CA 0.735 55.602 54.840 0.045 0.000 0.825 321 L CB 0.643 42.726 42.059 0.040 0.000 1.117 321 L HN 0.664 nan 8.230 nan 0.000 0.456 322 E N 2.909 123.116 120.200 0.013 0.000 2.416 322 E HA 0.598 4.948 4.350 -0.000 0.000 0.273 322 E C -1.591 174.942 176.600 -0.111 0.000 0.935 322 E CA -1.031 55.366 56.400 -0.005 0.000 0.784 322 E CB 2.420 32.141 29.700 0.034 0.000 1.301 322 E HN 0.372 nan 8.360 nan 0.000 0.454 323 V N 1.494 121.305 119.914 -0.172 0.000 2.487 323 V HA 0.271 4.391 4.120 -0.000 0.000 0.298 323 V C -0.320 175.704 176.094 -0.117 0.000 1.028 323 V CA -0.764 61.375 62.300 -0.267 0.000 0.860 323 V CB 1.755 33.152 31.823 -0.711 0.000 0.991 323 V HN 0.694 nan 8.190 nan 0.000 0.427 324 T N 6.485 120.987 114.554 -0.086 0.000 2.794 324 T HA 0.341 4.691 4.350 -0.000 0.000 0.296 324 T C 0.193 174.918 174.700 0.041 0.000 0.949 324 T CA -0.375 61.704 62.100 -0.036 0.000 1.101 324 T CB 0.376 69.228 68.868 -0.027 0.000 0.905 324 T HN 0.379 nan 8.240 nan 0.000 0.516 325 M N 4.074 123.734 119.600 0.101 0.000 2.194 325 M HA 0.263 4.742 4.480 -0.000 0.000 0.347 325 M C 0.287 176.789 176.300 0.336 0.000 1.439 325 M CA 0.409 55.862 55.300 0.256 0.000 1.131 325 M CB -0.325 32.478 32.600 0.339 0.000 1.733 325 M HN 0.628 nan 8.290 nan 0.000 0.467 326 E N 1.704 122.099 120.200 0.325 0.000 2.241 326 E HA 0.250 4.600 4.350 -0.000 0.000 0.263 326 E C -0.941 175.816 176.600 0.261 0.000 0.882 326 E CA -0.636 55.962 56.400 0.330 0.000 0.769 326 E CB 2.199 32.040 29.700 0.236 0.000 1.185 326 E HN 0.449 nan 8.360 nan 0.000 0.415 327 H N 4.766 123.834 119.070 -0.004 0.000 2.646 327 H HA 0.141 4.697 4.556 -0.000 0.000 0.325 327 H C -1.725 173.431 175.328 -0.288 0.000 1.075 327 H CA -2.154 53.701 56.048 -0.322 0.000 1.421 327 H CB 1.316 30.748 29.762 -0.550 0.000 1.461 327 H HN 0.344 nan 8.280 nan 0.000 0.525 328 P HA 0.009 nan 4.420 nan 0.000 0.244 328 P C 0.099 177.363 177.300 -0.061 0.000 1.211 328 P CA 0.843 63.686 63.100 -0.428 0.000 0.760 328 P CB 0.602 31.791 31.700 -0.852 0.000 0.961 329 K N -1.974 118.472 120.400 0.076 0.000 2.937 329 K HA 0.112 4.432 4.320 -0.000 0.000 0.194 329 K C -0.088 176.304 176.600 -0.347 0.000 1.589 329 K CA 0.016 56.213 56.287 -0.151 0.000 1.303 329 K CB 0.296 32.687 32.500 -0.182 0.000 1.864 329 K HN -0.095 nan 8.250 nan 0.000 0.608 330 Y N 3.462 123.331 120.300 -0.718 0.000 2.594 330 Y HA 0.122 4.672 4.550 0.000 0.000 0.344 330 Y C 0.753 176.246 175.900 -0.677 0.000 1.185 330 Y CA -0.118 57.422 58.100 -0.932 0.000 1.565 330 Y CB -0.141 37.310 38.460 -1.682 0.000 1.415 330 Y HN 0.128 nan 8.280 nan 0.000 0.488 331 E N 2.056 122.133 120.200 -0.204 0.000 2.396 331 E HA -0.211 4.139 4.350 -0.000 0.000 0.200 331 E C 1.232 177.886 176.600 0.089 0.000 1.023 331 E CA 1.113 57.501 56.400 -0.020 0.000 0.857 331 E CB -0.072 29.644 29.700 0.026 0.000 0.775 331 E HN 0.886 nan 8.360 nan 0.000 0.525 332 W N -0.695 120.704 121.300 0.165 0.000 2.937 332 W HA 0.010 4.670 4.660 -0.001 0.000 0.245 332 W C 1.149 177.762 176.519 0.156 0.000 1.306 332 W CA -0.392 57.033 57.345 0.134 0.000 1.470 332 W CB -0.603 28.926 29.460 0.114 0.000 1.132 332 W HN -0.045 nan 8.180 nan 0.000 0.675 333 F N 2.815 122.721 119.950 -0.073 0.000 2.134 333 F HA -0.170 4.357 4.527 -0.001 0.000 0.299 333 F C 2.677 178.538 175.800 0.101 0.000 1.097 333 F CA 2.191 60.173 58.000 -0.031 0.000 1.264 333 F CB -0.506 38.367 39.000 -0.211 0.000 1.001 333 F HN -0.130 nan 8.300 nan 0.000 0.479 334 Q N -0.146 119.738 119.800 0.141 0.000 2.170 334 Q HA -0.228 4.112 4.340 -0.000 0.000 0.203 334 Q C 1.885 177.904 176.000 0.031 0.000 0.976 334 Q CA 1.696 57.542 55.803 0.071 0.000 0.858 334 Q CB -0.384 28.413 28.738 0.098 0.000 0.907 334 Q HN 0.540 nan 8.270 nan 0.000 0.433 335 E N 0.473 120.726 120.200 0.089 0.000 2.396 335 E HA -0.155 4.195 4.350 -0.000 0.000 0.200 335 E C 1.673 178.292 176.600 0.031 0.000 1.023 335 E CA 0.485 56.934 56.400 0.083 0.000 0.857 335 E CB -0.048 29.739 29.700 0.144 0.000 0.775 335 E HN 0.407 nan 8.360 nan 0.000 0.525 336 L N -0.518 120.677 121.223 -0.046 0.000 2.240 336 L HA 0.048 4.388 4.340 -0.000 0.000 0.211 336 L C 1.380 178.215 176.870 -0.059 0.000 1.106 336 L CA 0.447 55.221 54.840 -0.110 0.000 0.793 336 L CB -0.305 41.550 42.059 -0.339 0.000 0.927 336 L HN 0.213 nan 8.230 nan 0.000 0.446 337 G N 1.458 110.228 108.800 -0.050 0.000 2.298 337 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.287 337 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.287 337 G C -0.169 174.750 174.900 0.031 0.000 1.075 337 G CA -0.049 45.056 45.100 0.008 0.000 0.960 337 G HN 0.204 nan 8.290 nan 0.000 0.502 338 L N -0.630 120.538 121.223 -0.091 0.000 2.344 338 L HA 0.873 5.213 4.340 -0.000 0.000 0.272 338 L C 0.586 177.322 176.870 -0.225 0.000 1.035 338 L CA -0.806 53.968 54.840 -0.109 0.000 0.807 338 L CB 1.945 43.825 42.059 -0.299 0.000 1.237 338 L HN 0.569 nan 8.230 nan 0.000 0.442 339 K N 0.457 120.634 120.400 -0.371 0.000 2.617 339 K HA 0.493 4.813 4.320 -0.000 0.000 0.293 339 K C -2.083 174.637 176.600 0.201 0.000 1.034 339 K CA -1.078 55.089 56.287 -0.200 0.000 0.884 339 K CB 2.153 34.377 32.500 -0.459 0.000 1.541 339 K HN 0.559 nan 8.250 nan 0.000 0.409 340 W N 1.814 123.130 121.300 0.026 0.000 3.363 340 W HA 0.309 4.969 4.660 -0.000 0.000 0.306 340 W C -1.283 175.280 176.519 0.073 0.000 1.253 340 W CA -0.796 56.608 57.345 0.098 0.000 1.195 340 W CB 1.578 30.975 29.460 -0.106 0.000 1.366 340 W HN 0.686 nan 8.180 nan 0.000 0.551 341 Y N 1.233 121.420 120.300 -0.189 0.000 2.497 341 Y HA 0.440 4.990 4.550 -0.000 0.000 0.334 341 Y C 0.834 176.930 175.900 0.326 0.000 1.199 341 Y CA 0.309 58.394 58.100 -0.024 0.000 1.425 341 Y CB 0.187 38.514 38.460 -0.221 0.000 1.291 341 Y HN 0.353 nan 8.280 nan 0.000 0.562 342 A N 3.121 126.182 122.820 0.401 0.000 2.208 342 A HA 0.147 4.467 4.320 -0.000 0.000 0.209 342 A C 0.229 178.160 177.584 0.577 0.000 1.161 342 A CA 0.108 52.444 52.037 0.498 0.000 0.782 342 A CB -0.301 18.833 19.000 0.222 0.000 0.816 342 A HN 0.686 nan 8.150 nan 0.000 0.477 343 L N 1.619 123.146 121.223 0.507 0.000 2.318 343 L HA 0.436 4.776 4.340 -0.000 0.000 0.277 343 L C -2.644 174.357 176.870 0.218 0.000 1.008 343 L CA -2.085 52.937 54.840 0.304 0.000 0.846 343 L CB 1.967 44.130 42.059 0.173 0.000 1.220 343 L HN -0.080 nan 8.230 nan 0.000 0.423 344 P HA 0.367 nan 4.420 nan 0.000 0.288 344 P C -1.391 175.808 177.300 -0.169 0.000 1.363 344 P CA -0.264 62.669 63.100 -0.278 0.000 0.837 344 P CB 1.369 32.535 31.700 -0.890 0.000 0.981 345 A N 4.381 127.108 122.820 -0.154 0.000 2.357 345 A HA 0.452 4.772 4.320 -0.000 0.000 0.295 345 A C -0.363 177.016 177.584 -0.342 0.000 1.121 345 A CA -0.709 51.183 52.037 -0.241 0.000 0.742 345 A CB 1.214 20.070 19.000 -0.240 0.000 1.181 345 A HN 0.300 nan 8.150 nan 0.000 0.454 346 V N 2.292 121.863 119.914 -0.572 0.000 2.555 346 V HA 0.377 4.497 4.120 -0.000 0.000 0.286 346 V C 1.211 176.909 176.094 -0.661 0.000 1.044 346 V CA 1.047 62.930 62.300 -0.694 0.000 1.026 346 V CB 1.163 32.295 31.823 -1.151 0.000 0.981 346 V HN 1.137 nan 8.190 nan 0.000 0.480 347 A N 4.193 126.777 122.820 -0.392 0.000 2.259 347 A HA 0.142 4.462 4.320 -0.000 0.000 0.213 347 A C 1.292 178.780 177.584 -0.161 0.000 1.209 347 A CA 0.351 52.234 52.037 -0.258 0.000 0.910 347 A CB 0.011 18.903 19.000 -0.181 0.000 0.946 347 A HN 0.817 nan 8.150 nan 0.000 0.497 348 N N -0.557 118.049 118.700 -0.158 0.000 2.238 348 N HA 0.238 4.978 4.740 -0.000 0.000 0.222 348 N C 0.009 175.512 175.510 -0.012 0.000 1.133 348 N CA -0.122 52.881 53.050 -0.078 0.000 0.854 348 N CB -0.290 38.138 38.487 -0.099 0.000 1.041 348 N HN 0.363 nan 8.380 nan 0.000 0.510 349 M N 0.472 120.063 119.600 -0.014 0.000 2.368 349 M HA 0.348 4.828 4.480 -0.000 0.000 0.311 349 M C -0.359 176.055 176.300 0.190 0.000 1.168 349 M CA -0.814 54.555 55.300 0.115 0.000 1.044 349 M CB 1.899 34.578 32.600 0.132 0.000 1.506 349 M HN 0.085 nan 8.290 nan 0.000 0.475 350 L N 2.459 123.840 121.223 0.263 0.000 2.322 350 L HA 0.556 4.896 4.340 -0.000 0.000 0.281 350 L C -1.503 175.603 176.870 0.394 0.000 1.014 350 L CA -1.020 53.996 54.840 0.293 0.000 0.815 350 L CB 1.415 43.607 42.059 0.222 0.000 1.247 350 L HN 0.587 nan 8.230 nan 0.000 0.421 351 L N 5.050 126.511 121.223 0.398 0.000 2.264 351 L HA 0.457 4.796 4.340 -0.000 0.000 0.289 351 L C -0.405 176.648 176.870 0.306 0.000 1.044 351 L CA 0.328 55.364 54.840 0.325 0.000 0.807 351 L CB 1.073 43.278 42.059 0.243 0.000 1.192 351 L HN 0.629 nan 8.230 nan 0.000 0.425 352 E N 5.000 125.332 120.200 0.221 0.000 2.166 352 E HA 0.547 4.896 4.350 -0.000 0.000 0.275 352 E C -1.867 174.762 176.600 0.048 0.000 0.941 352 E CA -0.426 56.075 56.400 0.167 0.000 0.784 352 E CB 1.867 31.722 29.700 0.259 0.000 1.115 352 E HN 0.534 nan 8.360 nan 0.000 0.399 353 V N 2.917 122.822 119.914 -0.015 0.000 2.882 353 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 353 V C 0.241 176.205 176.094 -0.216 0.000 1.273 353 V CA 0.449 62.641 62.300 -0.180 0.000 0.949 353 V CB 1.348 32.963 31.823 -0.347 0.000 1.071 353 V HN 0.869 nan 8.190 nan 0.000 0.432 354 G N 4.198 112.908 108.800 -0.150 0.000 2.379 354 G HA2 0.088 4.048 3.960 -0.000 0.000 0.297 354 G HA3 0.088 4.048 3.960 -0.000 0.000 0.297 354 G C 1.664 176.686 174.900 0.203 0.000 1.004 354 G CA 1.476 46.645 45.100 0.114 0.000 0.921 354 G HN 2.803 nan 8.290 nan 0.000 0.511 355 G N -2.230 106.608 108.800 0.063 0.000 2.199 355 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 355 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 355 G C 0.501 175.408 174.900 0.012 0.000 0.982 355 G CA 0.630 45.787 45.100 0.095 0.000 0.632 355 G HN 1.265 nan 8.290 nan 0.000 0.529 356 L N 0.153 121.334 121.223 -0.071 0.000 2.387 356 L HA 0.766 5.106 4.340 -0.000 0.000 0.266 356 L C 0.320 177.069 176.870 -0.203 0.000 1.059 356 L CA -0.784 53.926 54.840 -0.216 0.000 0.801 356 L CB 1.234 43.062 42.059 -0.385 0.000 1.223 356 L HN 0.184 nan 8.230 nan 0.000 0.456 357 E N 0.981 120.980 120.200 -0.336 0.000 2.275 357 E HA 0.419 4.769 4.350 -0.000 0.000 0.270 357 E C -1.706 174.682 176.600 -0.353 0.000 0.882 357 E CA -0.448 55.839 56.400 -0.189 0.000 0.758 357 E CB 2.300 31.937 29.700 -0.106 0.000 1.195 357 E HN 0.246 nan 8.360 nan 0.000 0.419 358 F N 2.583 122.549 119.950 0.026 0.000 2.359 358 F HA 0.310 4.837 4.527 -0.000 0.000 0.369 358 F C -1.878 173.987 175.800 0.108 0.000 1.084 358 F CA -2.127 55.908 58.000 0.059 0.000 1.096 358 F CB 1.501 40.531 39.000 0.050 0.000 1.335 358 F HN 0.329 nan 8.300 nan 0.000 0.457 359 P HA -0.036 nan 4.420 nan 0.000 0.234 359 P C -0.181 177.249 177.300 0.216 0.000 1.167 359 P CA 0.672 63.881 63.100 0.182 0.000 0.763 359 P CB 0.448 32.226 31.700 0.131 0.000 0.835 360 A N 0.037 123.037 122.820 0.301 0.000 2.411 360 A HA 0.563 4.883 4.320 -0.000 0.000 0.285 360 A C -0.394 177.435 177.584 0.408 0.000 1.129 360 A CA -0.439 51.796 52.037 0.330 0.000 0.736 360 A CB 0.366 19.570 19.000 0.340 0.000 1.186 360 A HN 0.229 nan 8.150 nan 0.000 0.445 361 C N 0.837 120.312 119.300 0.291 0.000 3.079 361 C HA 0.455 4.915 4.460 -0.000 0.000 0.246 361 C C -2.829 172.250 174.990 0.148 0.000 1.025 361 C CA -1.457 57.687 59.018 0.210 0.000 1.081 361 C CB -0.395 27.462 27.740 0.194 0.000 1.757 361 C HN 0.592 nan 8.230 nan 0.000 0.646 362 P HA 0.346 nan 4.420 nan 0.000 0.266 362 P C -0.622 176.669 177.300 -0.015 0.000 1.195 362 P CA 0.968 63.999 63.100 -0.115 0.000 0.768 362 P CB 0.514 32.150 31.700 -0.106 0.000 0.838 363 F N 0.331 120.187 119.950 -0.157 0.000 2.613 363 F HA 0.660 5.186 4.527 -0.000 0.000 0.310 363 F C -0.753 174.928 175.800 -0.198 0.000 1.085 363 F CA -1.173 56.734 58.000 -0.156 0.000 0.945 363 F CB 1.677 40.447 39.000 -0.383 0.000 1.298 363 F HN 0.353 nan 8.300 nan 0.000 0.455 364 N N 0.168 118.945 118.700 0.127 0.000 2.525 364 N HA 0.795 5.534 4.740 -0.000 0.000 0.270 364 N C -1.172 174.273 175.510 -0.107 0.000 1.321 364 N CA -0.444 52.607 53.050 0.003 0.000 0.797 364 N CB 2.068 40.602 38.487 0.078 0.000 1.529 364 N HN 1.084 nan 8.380 nan 0.000 0.491 365 G N -1.008 107.696 108.800 -0.161 0.000 3.107 365 G HA2 0.638 4.598 3.960 -0.000 0.000 0.233 365 G HA3 0.638 4.598 3.960 -0.000 0.000 0.233 365 G C -1.888 172.960 174.900 -0.085 0.000 1.168 365 G CA -0.760 44.166 45.100 -0.290 0.000 0.801 365 G HN 0.700 nan 8.290 nan 0.000 0.605 366 W N -1.434 119.870 121.300 0.007 0.000 2.820 366 W HA 0.826 5.486 4.660 -0.000 0.000 0.350 366 W C -1.297 175.221 176.519 -0.002 0.000 1.116 366 W CA -2.142 55.223 57.345 0.033 0.000 1.146 366 W CB 0.395 29.915 29.460 0.099 0.000 1.433 366 W HN 0.415 nan 8.180 nan 0.000 0.561 367 Y N 2.309 122.802 120.300 0.321 0.000 2.379 367 Y HA 0.229 4.779 4.550 -0.000 0.000 0.337 367 Y C 0.701 176.647 175.900 0.078 0.000 1.238 367 Y CA -0.511 57.654 58.100 0.108 0.000 1.405 367 Y CB 0.987 39.423 38.460 -0.040 0.000 1.310 367 Y HN 0.445 nan 8.280 nan 0.000 0.569 368 M N 2.166 121.908 119.600 0.237 0.000 2.227 368 M HA 0.376 4.856 4.480 -0.000 0.000 0.335 368 M C 1.073 177.343 176.300 -0.049 0.000 1.053 368 M CA -0.190 55.170 55.300 0.099 0.000 0.973 368 M CB 1.470 34.114 32.600 0.072 0.000 1.623 368 M HN 0.827 nan 8.290 nan 0.000 0.434 369 G N 1.745 110.471 108.800 -0.124 0.000 2.624 369 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.221 369 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.221 369 G C 1.110 175.823 174.900 -0.312 0.000 1.169 369 G CA 2.062 47.012 45.100 -0.249 0.000 0.771 369 G HN 0.889 nan 8.290 nan 0.000 0.598 370 T N -0.972 113.401 114.554 -0.301 0.000 2.929 370 T HA -0.019 4.331 4.350 -0.000 0.000 0.271 370 T C 1.923 176.423 174.700 -0.333 0.000 1.085 370 T CA 1.675 63.556 62.100 -0.365 0.000 1.125 370 T CB -0.258 68.339 68.868 -0.452 0.000 0.874 370 T HN 0.570 nan 8.240 nan 0.000 0.494 371 E N 0.888 120.917 120.200 -0.286 0.000 2.077 371 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 371 E C 2.043 178.331 176.600 -0.521 0.000 0.989 371 E CA 1.373 57.617 56.400 -0.261 0.000 0.800 371 E CB -0.275 29.426 29.700 0.001 0.000 0.746 371 E HN 0.589 nan 8.360 nan 0.000 0.452 372 I N 0.346 120.447 120.570 -0.782 0.000 2.260 372 I HA -0.066 4.104 4.170 -0.000 0.000 0.237 372 I C 2.626 178.104 176.117 -1.066 0.000 1.075 372 I CA 0.955 61.485 61.300 -1.283 0.000 1.376 372 I CB -0.607 36.576 38.000 -1.362 0.000 1.107 372 I HN 0.109 nan 8.210 nan 0.000 0.420 373 G N 0.611 109.060 108.800 -0.584 0.000 2.442 373 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 373 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 373 G C 1.573 176.390 174.900 -0.138 0.000 1.141 373 G CA 1.354 46.332 45.100 -0.204 0.000 0.763 373 G HN 0.265 nan 8.290 nan 0.000 0.554 374 V N -0.175 119.595 119.914 -0.241 0.000 2.581 374 V HA 0.122 4.241 4.120 -0.000 0.000 0.240 374 V C 2.731 178.724 176.094 -0.170 0.000 1.054 374 V CA 0.779 62.973 62.300 -0.176 0.000 1.076 374 V CB -0.191 31.503 31.823 -0.215 0.000 0.748 374 V HN 0.094 nan 8.190 nan 0.000 0.474 375 R N 0.797 121.152 120.500 -0.241 0.000 2.048 375 R HA 0.008 4.347 4.340 -0.000 0.000 0.224 375 R C 1.992 178.182 176.300 -0.183 0.000 1.163 375 R CA 1.433 57.416 56.100 -0.195 0.000 0.956 375 R CB -1.062 29.115 30.300 -0.206 0.000 0.849 375 R HN 0.450 nan 8.270 nan 0.000 0.435 376 D N 0.522 120.692 120.400 -0.385 0.000 2.104 376 D HA -0.130 4.509 4.640 -0.000 0.000 0.194 376 D C 1.909 178.104 176.300 -0.175 0.000 0.994 376 D CA 1.196 54.922 54.000 -0.456 0.000 0.830 376 D CB -0.213 39.768 40.800 -1.364 0.000 0.959 376 D HN 0.081 nan 8.370 nan 0.000 0.452 377 F N 0.436 120.240 119.950 -0.243 0.000 2.219 377 F HA 0.006 4.533 4.527 -0.000 0.000 0.294 377 F C 2.469 178.291 175.800 0.037 0.000 1.086 377 F CA -0.066 57.889 58.000 -0.075 0.000 1.330 377 F CB -0.789 38.148 39.000 -0.104 0.000 1.047 377 F HN 0.038 nan 8.300 nan 0.000 0.495 378 C N -1.191 118.210 119.300 0.168 0.000 2.735 378 C HA 0.155 4.614 4.460 -0.000 0.000 0.271 378 C C 0.450 175.481 174.990 0.067 0.000 1.281 378 C CA -0.765 58.319 59.018 0.108 0.000 1.719 378 C CB -0.777 26.994 27.740 0.053 0.000 2.024 378 C HN 0.105 nan 8.230 nan 0.000 0.566 379 D N 1.881 122.310 120.400 0.049 0.000 2.455 379 D HA 0.057 4.697 4.640 -0.000 0.000 0.241 379 D C 1.540 177.880 176.300 0.066 0.000 1.138 379 D CA 0.551 54.572 54.000 0.034 0.000 0.877 379 D CB 0.963 41.776 40.800 0.022 0.000 1.187 379 D HN 0.419 nan 8.370 nan 0.000 0.451 380 T N -0.427 114.156 114.554 0.048 0.000 2.962 380 T HA -0.207 4.143 4.350 -0.000 0.000 0.270 380 T C 1.260 175.993 174.700 0.054 0.000 1.088 380 T CA 0.772 62.906 62.100 0.056 0.000 1.127 380 T CB 0.008 68.903 68.868 0.045 0.000 0.883 380 T HN 0.479 nan 8.240 nan 0.000 0.493 381 Q N 0.295 120.125 119.800 0.050 0.000 2.320 381 Q HA 0.189 4.529 4.340 -0.000 0.000 0.201 381 Q C 0.746 176.784 176.000 0.064 0.000 0.910 381 Q CA -0.186 55.646 55.803 0.048 0.000 0.946 381 Q CB 0.214 28.977 28.738 0.042 0.000 1.062 381 Q HN 0.368 nan 8.270 nan 0.000 0.503 382 R N -0.430 120.126 120.500 0.093 0.000 3.066 382 R HA 0.260 4.600 4.340 -0.000 0.000 0.143 382 R C 1.453 177.844 176.300 0.151 0.000 1.187 382 R CA -0.561 55.633 56.100 0.157 0.000 0.722 382 R CB -1.156 29.279 30.300 0.225 0.000 1.366 382 R HN 0.004 nan 8.270 nan 0.000 0.421 383 Y N 1.613 122.016 120.300 0.172 0.000 2.333 383 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 383 Y C 0.801 176.773 175.900 0.119 0.000 1.144 383 Y CA 1.374 59.578 58.100 0.175 0.000 1.228 383 Y CB -0.315 38.330 38.460 0.308 0.000 0.985 383 Y HN 0.478 nan 8.280 nan 0.000 0.542 384 N N 0.282 119.128 118.700 0.243 0.000 2.696 384 N HA -0.219 4.520 4.740 -0.000 0.000 0.256 384 N C 0.373 175.977 175.510 0.156 0.000 1.031 384 N CA 0.848 53.994 53.050 0.160 0.000 0.730 384 N CB -1.401 37.150 38.487 0.106 0.000 0.894 384 N HN 0.664 nan 8.380 nan 0.000 0.544 385 I N -3.578 117.099 120.570 0.178 0.000 3.603 385 I HA 0.057 4.227 4.170 -0.000 0.000 0.297 385 I C 1.942 178.145 176.117 0.142 0.000 1.269 385 I CA -0.301 61.077 61.300 0.130 0.000 1.361 385 I CB -0.109 37.932 38.000 0.068 0.000 1.063 385 I HN 0.130 nan 8.210 nan 0.000 0.448 386 L N 2.129 123.454 121.223 0.169 0.000 2.011 386 L HA -0.322 4.018 4.340 -0.000 0.000 0.225 386 L C 2.604 179.679 176.870 0.342 0.000 1.084 386 L CA 2.595 57.565 54.840 0.218 0.000 0.791 386 L CB -0.868 41.283 42.059 0.154 0.000 0.898 386 L HN 0.557 nan 8.230 nan 0.000 0.440 387 E N -1.105 119.283 120.200 0.312 0.000 2.072 387 E HA -0.277 4.073 4.350 -0.000 0.000 0.191 387 E C 2.157 178.769 176.600 0.019 0.000 0.985 387 E CA 1.248 57.757 56.400 0.181 0.000 0.801 387 E CB -0.220 29.529 29.700 0.081 0.000 0.750 387 E HN 0.654 nan 8.360 nan 0.000 0.452 388 E N -0.151 120.073 120.200 0.039 0.000 2.118 388 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 388 E C 1.958 178.548 176.600 -0.018 0.000 0.992 388 E CA 1.436 57.828 56.400 -0.014 0.000 0.804 388 E CB 0.170 29.872 29.700 0.004 0.000 0.741 388 E HN 0.193 nan 8.360 nan 0.000 0.458 389 V N 0.192 120.162 119.914 0.092 0.000 2.719 389 V HA -0.078 4.041 4.120 -0.000 0.000 0.252 389 V C 2.187 178.373 176.094 0.154 0.000 1.065 389 V CA 1.453 63.870 62.300 0.196 0.000 1.086 389 V CB -0.283 31.733 31.823 0.322 0.000 0.700 389 V HN 0.440 nan 8.190 nan 0.000 0.467 390 G N 0.153 109.029 108.800 0.127 0.000 2.434 390 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.214 390 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.214 390 G C 1.705 176.538 174.900 -0.111 0.000 1.202 390 G CA 0.525 45.673 45.100 0.079 0.000 0.788 390 G HN 0.375 nan 8.290 nan 0.000 0.539 391 R N -0.293 120.078 120.500 -0.216 0.000 2.113 391 R HA -0.110 4.230 4.340 -0.000 0.000 0.244 391 R C 2.698 178.851 176.300 -0.245 0.000 1.142 391 R CA 1.528 57.486 56.100 -0.237 0.000 0.953 391 R CB -0.268 29.903 30.300 -0.215 0.000 0.860 391 R HN 0.108 nan 8.270 nan 0.000 0.438 392 R N 0.494 120.788 120.500 -0.343 0.000 2.127 392 R HA -0.010 4.330 4.340 -0.000 0.000 0.238 392 R C 1.928 177.902 176.300 -0.543 0.000 1.134 392 R CA 1.479 57.156 56.100 -0.704 0.000 0.975 392 R CB -0.130 29.430 30.300 -1.233 0.000 0.865 392 R HN 0.239 nan 8.270 nan 0.000 0.447 393 M N -1.056 118.481 119.600 -0.104 0.000 2.618 393 M HA 0.167 4.647 4.480 -0.000 0.000 0.240 393 M C 0.536 176.915 176.300 0.132 0.000 1.123 393 M CA 0.771 56.211 55.300 0.233 0.000 1.060 393 M CB 0.414 33.176 32.600 0.270 0.000 1.535 393 M HN 0.331 nan 8.290 nan 0.000 0.507 394 G N 2.431 111.225 108.800 -0.010 0.000 2.324 394 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.292 394 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.292 394 G C -0.478 174.422 174.900 0.001 0.000 1.079 394 G CA -0.118 44.971 45.100 -0.018 0.000 1.026 394 G HN 0.416 nan 8.290 nan 0.000 0.506 395 L N -1.165 120.034 121.223 -0.039 0.000 2.319 395 L HA 0.512 4.852 4.340 -0.000 0.000 0.267 395 L C 0.646 177.427 176.870 -0.149 0.000 1.011 395 L CA -1.206 53.618 54.840 -0.027 0.000 0.818 395 L CB 1.510 43.608 42.059 0.064 0.000 1.316 395 L HN 0.219 nan 8.230 nan 0.000 0.432 396 E N 0.382 120.522 120.200 -0.099 0.000 1.858 396 E HA -0.006 4.343 4.350 -0.000 0.000 0.278 396 E C 0.553 176.871 176.600 -0.470 0.000 1.172 396 E CA -0.074 56.235 56.400 -0.153 0.000 1.127 396 E CB -0.085 29.611 29.700 -0.006 0.000 1.084 396 E HN 0.603 nan 8.360 nan 0.000 0.455 397 T N -1.609 112.423 114.554 -0.870 0.000 3.308 397 T HA -0.074 4.276 4.350 -0.000 0.000 0.255 397 T C 0.772 174.707 174.700 -1.275 0.000 1.162 397 T CA 0.421 61.471 62.100 -1.751 0.000 1.031 397 T CB -0.052 67.859 68.868 -1.595 0.000 0.973 397 T HN 0.431 nan 8.240 nan 0.000 0.544 398 H N -0.253 118.614 119.070 -0.339 0.000 3.058 398 H HA 0.268 4.824 4.556 -0.000 0.000 0.266 398 H C -0.139 175.211 175.328 0.036 0.000 1.135 398 H CA -0.166 55.824 56.048 -0.097 0.000 1.174 398 H CB 0.970 30.678 29.762 -0.090 0.000 1.581 398 H HN 0.319 nan 8.280 nan 0.000 0.553 399 T N 2.272 116.915 114.554 0.149 0.000 2.934 399 T HA 0.236 4.585 4.350 -0.000 0.000 0.328 399 T C 1.480 176.373 174.700 0.322 0.000 1.068 399 T CA -0.300 61.917 62.100 0.194 0.000 1.018 399 T CB 1.401 70.349 68.868 0.133 0.000 1.009 399 T HN 0.061 nan 8.240 nan 0.000 0.471 400 L N 2.002 123.400 121.223 0.290 0.000 2.013 400 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 400 L C 2.868 179.813 176.870 0.127 0.000 1.073 400 L CA 1.624 56.591 54.840 0.212 0.000 0.753 400 L CB -0.463 41.661 42.059 0.108 0.000 0.890 400 L HN 0.725 nan 8.230 nan 0.000 0.432 401 A N -0.188 122.698 122.820 0.111 0.000 2.084 401 A HA -0.249 4.071 4.320 -0.000 0.000 0.221 401 A C 2.430 180.068 177.584 0.090 0.000 1.161 401 A CA 1.909 53.992 52.037 0.077 0.000 0.653 401 A CB -0.703 18.337 19.000 0.068 0.000 0.802 401 A HN 0.588 nan 8.150 nan 0.000 0.457 402 S N -0.745 115.044 115.700 0.148 0.000 2.474 402 S HA 0.060 4.530 4.470 -0.000 0.000 0.235 402 S C 0.889 175.575 174.600 0.143 0.000 0.997 402 S CA 0.795 59.088 58.200 0.154 0.000 0.949 402 S CB -0.695 62.625 63.200 0.201 0.000 0.766 402 S HN 0.935 nan 8.310 nan 0.000 0.517 403 L N 0.317 121.600 121.223 0.100 0.000 3.898 403 L HA -0.162 4.178 4.340 -0.000 0.000 0.407 403 L C 1.543 178.437 176.870 0.040 0.000 1.207 403 L CA 0.734 55.579 54.840 0.008 0.000 0.931 403 L CB -2.679 39.390 42.059 0.016 0.000 2.014 403 L HN 0.764 nan 8.230 nan 0.000 0.858 404 W N 0.312 121.617 121.300 0.009 0.000 2.381 404 W HA -0.129 4.531 4.660 -0.000 0.000 0.301 404 W C 1.694 178.218 176.519 0.009 0.000 1.205 404 W CA 1.335 58.684 57.345 0.006 0.000 1.285 404 W CB -0.721 28.733 29.460 -0.011 0.000 1.133 404 W HN 0.241 nan 8.180 nan 0.000 0.521 405 K N 0.710 120.619 120.400 -0.817 0.000 2.103 405 K HA -0.169 4.150 4.320 -0.000 0.000 0.207 405 K C 1.716 178.151 176.600 -0.276 0.000 1.048 405 K CA 1.931 57.750 56.287 -0.781 0.000 0.930 405 K CB -0.380 31.528 32.500 -0.985 0.000 0.716 405 K HN 0.128 nan 8.250 nan 0.000 0.444 406 D N 0.506 120.788 120.400 -0.196 0.000 2.097 406 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 406 D C 2.040 178.331 176.300 -0.016 0.000 0.984 406 D CA 1.031 54.979 54.000 -0.086 0.000 0.826 406 D CB 0.129 40.893 40.800 -0.059 0.000 0.973 406 D HN 0.196 nan 8.370 nan 0.000 0.460 407 R N 0.761 121.281 120.500 0.033 0.000 2.081 407 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 407 R C 2.364 178.710 176.300 0.077 0.000 1.131 407 R CA 1.036 57.180 56.100 0.073 0.000 0.960 407 R CB -0.215 30.156 30.300 0.119 0.000 0.856 407 R HN 0.061 nan 8.270 nan 0.000 0.436 408 A N 0.787 123.674 122.820 0.112 0.000 1.845 408 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 408 A C 2.285 179.914 177.584 0.075 0.000 1.195 408 A CA 1.437 53.553 52.037 0.133 0.000 0.616 408 A CB -0.987 18.152 19.000 0.232 0.000 0.832 408 A HN 0.171 nan 8.150 nan 0.000 0.443 409 V N 0.242 120.178 119.914 0.037 0.000 2.546 409 V HA -0.253 3.866 4.120 -0.000 0.000 0.254 409 V C 2.585 178.674 176.094 -0.008 0.000 1.076 409 V CA 2.816 65.121 62.300 0.009 0.000 1.087 409 V CB -0.859 30.941 31.823 -0.038 0.000 0.674 409 V HN 0.705 nan 8.190 nan 0.000 0.470 410 T N -0.682 113.872 114.554 -0.001 0.000 2.857 410 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 410 T C 1.768 176.447 174.700 -0.036 0.000 1.048 410 T CA 1.244 63.344 62.100 -0.001 0.000 1.139 410 T CB -0.181 68.701 68.868 0.023 0.000 0.874 410 T HN 0.504 nan 8.240 nan 0.000 0.455 411 E N 1.126 121.300 120.200 -0.043 0.000 2.106 411 E HA 0.024 4.373 4.350 -0.000 0.000 0.192 411 E C 2.259 178.703 176.600 -0.260 0.000 0.984 411 E CA 0.625 56.961 56.400 -0.106 0.000 0.806 411 E CB -0.364 29.255 29.700 -0.136 0.000 0.750 411 E HN 0.521 nan 8.360 nan 0.000 0.458 412 I N 1.734 122.231 120.570 -0.122 0.000 2.179 412 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 412 I C 1.999 178.057 176.117 -0.098 0.000 1.088 412 I CA 0.920 62.181 61.300 -0.065 0.000 1.357 412 I CB -0.382 37.703 38.000 0.142 0.000 1.051 412 I HN 0.033 nan 8.210 nan 0.000 0.409 413 N N 0.585 119.233 118.700 -0.087 0.000 2.223 413 N HA -0.108 4.632 4.740 -0.000 0.000 0.185 413 N C 1.890 177.329 175.510 -0.118 0.000 1.016 413 N CA 1.067 54.060 53.050 -0.094 0.000 0.863 413 N CB -0.159 38.282 38.487 -0.076 0.000 0.983 413 N HN 0.200 nan 8.380 nan 0.000 0.429 414 V N 1.321 121.119 119.914 -0.193 0.000 2.453 414 V HA -0.118 4.002 4.120 -0.000 0.000 0.247 414 V C 2.421 178.299 176.094 -0.361 0.000 1.048 414 V CA 1.540 63.682 62.300 -0.263 0.000 1.049 414 V CB -0.834 30.778 31.823 -0.351 0.000 0.672 414 V HN 0.236 nan 8.190 nan 0.000 0.457 415 A N 0.222 122.716 122.820 -0.543 0.000 1.851 415 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 415 A C 2.417 179.956 177.584 -0.076 0.000 1.195 415 A CA 2.276 54.008 52.037 -0.509 0.000 0.622 415 A CB -0.903 17.534 19.000 -0.938 0.000 0.831 415 A HN 0.287 nan 8.150 nan 0.000 0.444 416 V N 0.174 120.089 119.914 0.002 0.000 2.231 416 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 416 V C 2.633 178.795 176.094 0.113 0.000 1.054 416 V CA 2.299 64.672 62.300 0.120 0.000 1.015 416 V CB -0.911 30.909 31.823 -0.006 0.000 0.638 416 V HN 0.573 nan 8.190 nan 0.000 0.444 417 L N -0.817 120.407 121.223 0.001 0.000 2.042 417 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 417 L C 2.611 179.533 176.870 0.087 0.000 1.076 417 L CA 2.135 56.984 54.840 0.015 0.000 0.749 417 L CB -0.921 41.136 42.059 -0.004 0.000 0.893 417 L HN 0.522 nan 8.230 nan 0.000 0.432 418 H N -0.123 118.929 119.070 -0.030 0.000 2.267 418 H HA -0.170 4.386 4.556 -0.000 0.000 0.297 418 H C 2.339 177.689 175.328 0.036 0.000 1.080 418 H CA 2.007 58.037 56.048 -0.030 0.000 1.278 418 H CB 0.266 29.957 29.762 -0.119 0.000 1.365 418 H HN 0.260 nan 8.280 nan 0.000 0.489 419 S N 0.460 116.144 115.700 -0.026 0.000 2.359 419 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 419 S C 2.043 176.639 174.600 -0.008 0.000 1.038 419 S CA 1.638 59.813 58.200 -0.041 0.000 1.051 419 S CB -0.723 62.543 63.200 0.109 0.000 0.944 419 S HN 0.304 nan 8.310 nan 0.000 0.433 420 F N 1.961 121.877 119.950 -0.055 0.000 2.091 420 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 420 F C 2.736 178.499 175.800 -0.062 0.000 1.103 420 F CA 1.461 59.442 58.000 -0.032 0.000 1.228 420 F CB -0.775 38.223 39.000 -0.004 0.000 0.984 420 F HN 0.251 nan 8.300 nan 0.000 0.477 421 Q N -0.289 119.580 119.800 0.115 0.000 2.124 421 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 421 Q C 2.237 178.205 176.000 -0.053 0.000 0.977 421 Q CA 1.713 57.527 55.803 0.017 0.000 0.850 421 Q CB -0.258 28.482 28.738 0.003 0.000 0.901 421 Q HN 0.394 nan 8.270 nan 0.000 0.429 422 K N 0.962 121.281 120.400 -0.135 0.000 2.001 422 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 422 K C 1.505 178.046 176.600 -0.099 0.000 1.048 422 K CA 1.192 57.386 56.287 -0.155 0.000 0.932 422 K CB 0.155 32.488 32.500 -0.278 0.000 0.715 422 K HN 0.160 nan 8.250 nan 0.000 0.437 423 Q N 0.787 120.524 119.800 -0.104 0.000 2.387 423 Q HA 0.045 4.385 4.340 -0.000 0.000 0.211 423 Q C -0.446 175.511 176.000 -0.072 0.000 0.952 423 Q CA -0.065 55.682 55.803 -0.093 0.000 0.957 423 Q CB 0.056 28.716 28.738 -0.130 0.000 1.002 423 Q HN 0.313 nan 8.270 nan 0.000 0.502 424 N N -0.096 118.574 118.700 -0.050 0.000 2.708 424 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 424 N C -1.107 174.393 175.510 -0.016 0.000 1.097 424 N CA 0.587 53.618 53.050 -0.032 0.000 0.710 424 N CB -1.067 37.399 38.487 -0.035 0.000 1.032 424 N HN 0.066 nan 8.380 nan 0.000 0.551 425 V N 1.429 121.347 119.914 0.006 0.000 2.383 425 V HA 0.148 4.268 4.120 -0.000 0.000 0.275 425 V C 0.987 177.206 176.094 0.208 0.000 1.036 425 V CA -0.432 61.912 62.300 0.073 0.000 0.889 425 V CB 1.632 33.423 31.823 -0.053 0.000 0.985 425 V HN 0.116 nan 8.190 nan 0.000 0.459 426 T N 6.829 121.448 114.554 0.108 0.000 2.905 426 T HA 0.319 4.669 4.350 -0.000 0.000 0.299 426 T C -0.213 174.544 174.700 0.096 0.000 1.024 426 T CA 0.981 63.062 62.100 -0.032 0.000 1.151 426 T CB 0.001 68.702 68.868 -0.279 0.000 0.987 426 T HN 0.590 nan 8.240 nan 0.000 0.535 427 I N 2.415 122.963 120.570 -0.037 0.000 2.882 427 I HA 0.557 4.727 4.170 -0.000 0.000 0.298 427 I C -1.606 174.510 176.117 -0.002 0.000 1.462 427 I CA -0.992 60.305 61.300 -0.006 0.000 1.000 427 I CB 2.030 39.922 38.000 -0.179 0.000 1.340 427 I HN 0.617 nan 8.210 nan 0.000 0.462 428 M N 5.207 124.865 119.600 0.098 0.000 2.326 428 M HA 0.395 4.875 4.480 -0.000 0.000 0.306 428 M C -1.584 174.775 176.300 0.098 0.000 1.054 428 M CA -0.534 54.845 55.300 0.132 0.000 0.922 428 M CB 1.640 34.410 32.600 0.284 0.000 1.632 428 M HN 0.659 nan 8.290 nan 0.000 0.436 429 D N 1.998 122.457 120.400 0.098 0.000 2.329 429 D HA 0.106 4.746 4.640 -0.000 0.000 0.246 429 D C 1.188 177.590 176.300 0.170 0.000 1.111 429 D CA -0.189 53.899 54.000 0.147 0.000 0.941 429 D CB 0.607 41.498 40.800 0.152 0.000 1.169 429 D HN 0.686 nan 8.370 nan 0.000 0.441 430 H N 0.518 119.562 119.070 -0.043 0.000 2.456 430 H HA -0.164 4.392 4.556 -0.000 0.000 0.296 430 H C 1.075 176.320 175.328 -0.140 0.000 1.079 430 H CA 1.570 57.544 56.048 -0.123 0.000 1.322 430 H CB -0.793 28.836 29.762 -0.221 0.000 1.388 430 H HN 0.572 nan 8.280 nan 0.000 0.538 431 H N 0.680 119.567 119.070 -0.305 0.000 2.333 431 H HA -0.029 4.527 4.556 -0.000 0.000 0.302 431 H C 1.917 177.219 175.328 -0.044 0.000 1.075 431 H CA 1.862 57.790 56.048 -0.200 0.000 1.348 431 H CB -0.177 29.444 29.762 -0.235 0.000 1.393 431 H HN 0.400 nan 8.280 nan 0.000 0.509 432 T N 1.248 115.869 114.554 0.112 0.000 2.746 432 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 432 T C 2.371 177.141 174.700 0.117 0.000 1.039 432 T CA 1.100 63.262 62.100 0.102 0.000 1.142 432 T CB -0.387 68.538 68.868 0.095 0.000 0.866 432 T HN 0.422 nan 8.240 nan 0.000 0.444 433 A N 1.638 124.530 122.820 0.120 0.000 1.865 433 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 433 A C 2.638 180.315 177.584 0.156 0.000 1.191 433 A CA 2.079 54.201 52.037 0.141 0.000 0.623 433 A CB -1.058 18.015 19.000 0.122 0.000 0.826 433 A HN 0.443 nan 8.150 nan 0.000 0.444 434 S N -0.100 115.672 115.700 0.120 0.000 2.359 434 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 434 S C 1.848 176.556 174.600 0.179 0.000 1.035 434 S CA 1.633 59.923 58.200 0.149 0.000 1.018 434 S CB -0.414 62.834 63.200 0.080 0.000 0.876 434 S HN 0.691 nan 8.310 nan 0.000 0.448 435 E N 0.799 121.079 120.200 0.134 0.000 2.077 435 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 435 E C 2.296 178.966 176.600 0.117 0.000 0.989 435 E CA 1.177 57.645 56.400 0.114 0.000 0.800 435 E CB -0.261 29.492 29.700 0.089 0.000 0.746 435 E HN 0.445 nan 8.360 nan 0.000 0.452 436 S N 0.414 116.198 115.700 0.140 0.000 2.368 436 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 436 S C 1.780 176.486 174.600 0.177 0.000 1.030 436 S CA 0.912 59.200 58.200 0.146 0.000 0.999 436 S CB -0.276 63.022 63.200 0.163 0.000 0.844 436 S HN 0.311 nan 8.310 nan 0.000 0.459 437 F N 1.879 121.887 119.950 0.097 0.000 2.146 437 F HA 0.039 4.566 4.527 -0.000 0.000 0.298 437 F C 2.101 177.989 175.800 0.148 0.000 1.096 437 F CA 1.391 59.464 58.000 0.122 0.000 1.275 437 F CB -0.398 38.653 39.000 0.086 0.000 1.008 437 F HN 0.179 nan 8.300 nan 0.000 0.480 438 M N 0.275 119.868 119.600 -0.013 0.000 2.108 438 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 438 M C 2.224 178.453 176.300 -0.119 0.000 1.066 438 M CA 1.643 56.894 55.300 -0.082 0.000 1.107 438 M CB -1.296 31.333 32.600 0.048 0.000 1.356 438 M HN 0.087 nan 8.290 nan 0.000 0.406 439 K N -0.445 119.931 120.400 -0.040 0.000 2.057 439 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 439 K C 2.006 178.577 176.600 -0.049 0.000 1.049 439 K CA 1.766 58.039 56.287 -0.022 0.000 0.931 439 K CB -0.580 31.937 32.500 0.029 0.000 0.714 439 K HN 0.401 nan 8.250 nan 0.000 0.440 440 H N -0.397 118.578 119.070 -0.159 0.000 2.353 440 H HA -0.038 4.518 4.556 -0.000 0.000 0.300 440 H C 1.974 177.155 175.328 -0.246 0.000 1.090 440 H CA 2.354 58.300 56.048 -0.171 0.000 1.327 440 H CB -0.100 29.563 29.762 -0.166 0.000 1.383 440 H HN 0.241 nan 8.280 nan 0.000 0.508 441 M N -0.280 119.018 119.600 -0.503 0.000 2.117 441 M HA -0.206 4.274 4.480 -0.000 0.000 0.262 441 M C 1.932 178.160 176.300 -0.120 0.000 1.065 441 M CA 1.598 56.664 55.300 -0.390 0.000 1.114 441 M CB 0.073 32.444 32.600 -0.381 0.000 1.361 441 M HN 0.376 nan 8.290 nan 0.000 0.408 442 Q N 0.482 120.209 119.800 -0.123 0.000 2.030 442 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 442 Q C 1.675 177.641 176.000 -0.056 0.000 0.986 442 Q CA 1.593 57.359 55.803 -0.061 0.000 0.843 442 Q CB -1.235 27.463 28.738 -0.068 0.000 0.904 442 Q HN 0.582 nan 8.270 nan 0.000 0.420 443 N N 0.983 119.616 118.700 -0.112 0.000 2.104 443 N HA -0.146 4.593 4.740 -0.000 0.000 0.190 443 N C 1.644 177.060 175.510 -0.157 0.000 1.024 443 N CA 1.009 53.995 53.050 -0.106 0.000 0.853 443 N CB -0.157 38.281 38.487 -0.082 0.000 1.008 443 N HN 0.293 nan 8.380 nan 0.000 0.424 444 E N 0.033 120.049 120.200 -0.306 0.000 2.106 444 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 444 E C 1.853 178.284 176.600 -0.281 0.000 0.984 444 E CA 0.649 56.830 56.400 -0.365 0.000 0.806 444 E CB -0.336 29.021 29.700 -0.571 0.000 0.750 444 E HN 0.517 nan 8.360 nan 0.000 0.458 445 Y N 0.961 121.155 120.300 -0.178 0.000 2.242 445 Y HA -0.106 4.443 4.550 -0.000 0.000 0.291 445 Y C 2.569 178.407 175.900 -0.103 0.000 1.137 445 Y CA 1.301 59.330 58.100 -0.118 0.000 1.181 445 Y CB 0.068 38.459 38.460 -0.116 0.000 0.989 445 Y HN -0.037 nan 8.280 nan 0.000 0.527 446 R N -0.727 119.789 120.500 0.026 0.000 2.073 446 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 446 R C 2.475 178.754 176.300 -0.034 0.000 1.120 446 R CA 0.968 57.062 56.100 -0.009 0.000 0.967 446 R CB -0.525 29.764 30.300 -0.019 0.000 0.862 446 R HN 0.280 nan 8.270 nan 0.000 0.436 447 A N 1.901 124.684 122.820 -0.062 0.000 1.873 447 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 447 A C 1.779 179.315 177.584 -0.081 0.000 1.186 447 A CA 1.553 53.550 52.037 -0.066 0.000 0.616 447 A CB -0.140 18.814 19.000 -0.077 0.000 0.823 447 A HN 0.422 nan 8.150 nan 0.000 0.442 448 R N -2.788 117.637 120.500 -0.125 0.000 2.569 448 R HA 0.406 4.745 4.340 -0.000 0.000 0.422 448 R C 0.688 176.911 176.300 -0.128 0.000 0.980 448 R CA 0.384 56.413 56.100 -0.118 0.000 1.164 448 R CB -0.677 29.540 30.300 -0.137 0.000 1.520 448 R HN 0.887 nan 8.270 nan 0.000 0.567 449 G N 0.064 108.784 108.800 -0.133 0.000 2.273 449 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.280 449 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.280 449 G C 0.250 174.979 174.900 -0.284 0.000 1.047 449 G CA 0.195 45.233 45.100 -0.104 0.000 0.869 449 G HN 0.992 nan 8.290 nan 0.000 0.502 450 G N -2.534 105.807 108.800 -0.765 0.000 2.347 450 G HA2 0.540 4.500 3.960 -0.000 0.000 0.303 450 G HA3 0.540 4.500 3.960 -0.000 0.000 0.303 450 G C -0.779 173.659 174.900 -0.770 0.000 1.481 450 G CA 0.240 44.734 45.100 -1.011 0.000 0.914 450 G HN 1.927 nan 8.290 nan 0.000 0.638 451 C N 2.615 121.613 119.300 -0.504 0.000 2.892 451 C HA 0.660 5.120 4.460 -0.000 0.000 0.360 451 C C -2.481 172.415 174.990 -0.157 0.000 1.054 451 C CA -1.317 57.551 59.018 -0.250 0.000 1.326 451 C CB 0.964 28.596 27.740 -0.180 0.000 1.806 451 C HN 0.694 nan 8.230 nan 0.000 0.490 452 P HA 0.318 nan 4.420 nan 0.000 0.262 452 P C -0.471 176.702 177.300 -0.211 0.000 1.199 452 P CA 0.877 63.549 63.100 -0.713 0.000 0.763 452 P CB 0.732 31.974 31.700 -0.764 0.000 0.790 453 A N 2.964 125.731 122.820 -0.089 0.000 2.455 453 A HA 0.456 4.776 4.320 -0.000 0.000 0.300 453 A C -1.078 176.555 177.584 0.081 0.000 1.040 453 A CA -0.534 51.544 52.037 0.068 0.000 0.697 453 A CB 1.438 20.595 19.000 0.260 0.000 1.265 453 A HN 0.426 nan 8.150 nan 0.000 0.407 454 D N 1.840 122.282 120.400 0.069 0.000 2.472 454 D HA 0.161 4.801 4.640 -0.000 0.000 0.234 454 D C 0.757 177.191 176.300 0.224 0.000 1.088 454 D CA -0.565 53.515 54.000 0.132 0.000 0.882 454 D CB 0.354 41.185 40.800 0.052 0.000 1.037 454 D HN 0.591 nan 8.370 nan 0.000 0.520 455 W N 4.374 125.709 121.300 0.058 0.000 2.302 455 W HA -0.261 4.399 4.660 -0.000 0.000 0.320 455 W C 1.776 178.330 176.519 0.058 0.000 1.241 455 W CA 1.456 58.825 57.345 0.040 0.000 1.264 455 W CB -0.137 29.323 29.460 -0.001 0.000 1.154 455 W HN 0.475 nan 8.180 nan 0.000 0.483 456 I N -1.072 119.814 120.570 0.526 0.000 2.399 456 I HA -0.321 3.848 4.170 -0.000 0.000 0.254 456 I C 1.691 177.942 176.117 0.224 0.000 1.146 456 I CA 1.540 63.083 61.300 0.404 0.000 1.412 456 I CB -0.595 37.645 38.000 0.400 0.000 1.076 456 I HN 0.151 nan 8.210 nan 0.000 0.432 457 W N -0.270 121.026 121.300 -0.006 0.000 2.808 457 W HA 0.184 4.844 4.660 -0.000 0.000 0.266 457 W C 2.119 178.546 176.519 -0.154 0.000 1.247 457 W CA 0.046 57.355 57.345 -0.061 0.000 1.440 457 W CB -0.190 29.251 29.460 -0.030 0.000 1.040 457 W HN -0.078 nan 8.180 nan 0.000 0.606 458 L N -0.092 121.120 121.223 -0.020 0.000 2.313 458 L HA 0.025 4.365 4.340 -0.000 0.000 0.214 458 L C 0.499 177.201 176.870 -0.279 0.000 1.119 458 L CA 0.359 55.071 54.840 -0.214 0.000 0.809 458 L CB -0.651 41.208 42.059 -0.333 0.000 0.933 458 L HN -0.392 nan 8.230 nan 0.000 0.449 459 V N 1.484 121.163 119.914 -0.393 0.000 2.408 459 V HA 0.173 4.293 4.120 -0.000 0.000 0.267 459 V C -1.835 174.100 176.094 -0.264 0.000 1.047 459 V CA -1.500 60.538 62.300 -0.436 0.000 0.937 459 V CB 0.485 31.804 31.823 -0.840 0.000 0.999 459 V HN 0.033 nan 8.190 nan 0.000 0.472 460 P HA 0.005 nan 4.420 nan 0.000 0.268 460 P C -1.747 175.455 177.300 -0.163 0.000 1.189 460 P CA -0.666 62.346 63.100 -0.146 0.000 0.771 460 P CB 0.083 31.755 31.700 -0.046 0.000 0.822 461 P HA -0.049 nan 4.420 nan 0.000 0.239 461 P C -0.116 177.097 177.300 -0.145 0.000 1.184 461 P CA 0.979 63.973 63.100 -0.176 0.000 0.760 461 P CB 0.129 31.706 31.700 -0.205 0.000 0.884 462 V N -6.487 113.339 119.914 -0.147 0.000 3.147 462 V HA 0.576 4.695 4.120 -0.000 0.000 0.306 462 V C 0.222 176.310 176.094 -0.010 0.000 1.209 462 V CA -0.893 61.352 62.300 -0.091 0.000 1.023 462 V CB 1.374 33.127 31.823 -0.115 0.000 1.059 462 V HN -0.101 nan 8.190 nan 0.000 0.435 463 S N 0.543 116.249 115.700 0.011 0.000 3.635 463 S HA -0.187 4.283 4.470 -0.000 0.000 0.328 463 S C 1.511 176.082 174.600 -0.048 0.000 1.135 463 S CA 1.235 59.447 58.200 0.020 0.000 0.942 463 S CB -1.762 61.491 63.200 0.089 0.000 0.930 463 S HN 2.145 nan 8.310 nan 0.000 0.512 464 G N 2.704 111.460 108.800 -0.073 0.000 2.812 464 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 464 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 464 G C 1.500 176.209 174.900 -0.318 0.000 1.287 464 G CA 1.972 47.020 45.100 -0.087 0.000 0.796 464 G HN 1.391 nan 8.290 nan 0.000 0.649 465 S N 0.195 115.392 115.700 -0.838 0.000 2.474 465 S HA 0.021 4.491 4.470 -0.000 0.000 0.235 465 S C 2.111 176.609 174.600 -0.170 0.000 0.997 465 S CA 0.901 58.464 58.200 -1.062 0.000 0.949 465 S CB -0.081 62.467 63.200 -1.087 0.000 0.766 465 S HN 0.201 nan 8.310 nan 0.000 0.517 466 I N 3.079 123.592 120.570 -0.096 0.000 2.916 466 I HA 0.006 4.176 4.170 -0.000 0.000 0.267 466 I C 1.319 177.501 176.117 0.107 0.000 1.263 466 I CA 0.658 61.983 61.300 0.042 0.000 1.471 466 I CB -2.075 35.969 38.000 0.072 0.000 1.089 466 I HN 0.508 nan 8.210 nan 0.000 0.468 467 T N -2.395 112.208 114.554 0.082 0.000 2.929 467 T HA 0.366 4.716 4.350 -0.000 0.000 0.284 467 T C -1.745 173.100 174.700 0.241 0.000 1.014 467 T CA -1.802 60.365 62.100 0.113 0.000 1.051 467 T CB 2.168 71.043 68.868 0.012 0.000 1.028 467 T HN -0.194 nan 8.240 nan 0.000 0.485 468 P HA -0.054 nan 4.420 nan 0.000 0.215 468 P C 1.752 179.246 177.300 0.322 0.000 1.153 468 P CA 0.349 63.618 63.100 0.281 0.000 0.853 468 P CB -0.081 31.728 31.700 0.182 0.000 0.788 469 V N -0.962 119.092 119.914 0.234 0.000 2.469 469 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 469 V C 2.111 178.286 176.094 0.136 0.000 1.064 469 V CA 1.607 64.022 62.300 0.192 0.000 1.066 469 V CB -1.237 30.655 31.823 0.114 0.000 0.667 469 V HN 0.033 nan 8.190 nan 0.000 0.461 470 F N 1.006 120.922 119.950 -0.056 0.000 2.216 470 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 470 F C 2.061 177.942 175.800 0.135 0.000 1.085 470 F CA 2.055 59.996 58.000 -0.097 0.000 1.326 470 F CB -0.256 38.588 39.000 -0.259 0.000 1.027 470 F HN 0.385 nan 8.300 nan 0.000 0.497 471 H N -1.525 117.888 119.070 0.571 0.000 2.539 471 H HA 0.167 4.723 4.556 -0.000 0.000 0.269 471 H C 0.222 175.798 175.328 0.413 0.000 0.980 471 H CA 0.077 56.416 56.048 0.486 0.000 1.152 471 H CB -0.108 29.917 29.762 0.438 0.000 1.407 471 H HN 0.132 nan 8.280 nan 0.000 0.564 472 Q N 1.972 122.040 119.800 0.446 0.000 2.331 472 Q HA 0.136 4.476 4.340 -0.000 0.000 0.257 472 Q C -0.667 175.554 176.000 0.370 0.000 0.957 472 Q CA -0.392 55.625 55.803 0.358 0.000 0.923 472 Q CB 0.582 29.495 28.738 0.293 0.000 1.212 472 Q HN 0.342 nan 8.270 nan 0.000 0.443 473 E N 3.647 124.020 120.200 0.287 0.000 2.360 473 E HA 0.225 4.575 4.350 -0.000 0.000 0.269 473 E C -0.515 176.215 176.600 0.217 0.000 1.022 473 E CA 0.282 56.809 56.400 0.212 0.000 0.887 473 E CB 0.812 30.628 29.700 0.193 0.000 0.990 473 E HN 0.603 nan 8.360 nan 0.000 0.426 474 M N 2.248 121.976 119.600 0.213 0.000 2.572 474 M HA 0.360 4.840 4.480 -0.000 0.000 0.299 474 M C -1.394 175.021 176.300 0.192 0.000 1.205 474 M CA -1.081 54.367 55.300 0.246 0.000 0.876 474 M CB 1.630 34.426 32.600 0.326 0.000 1.728 474 M HN 0.178 nan 8.290 nan 0.000 0.458 475 L N 2.442 123.802 121.223 0.228 0.000 2.343 475 L HA 0.465 4.805 4.340 -0.000 0.000 0.278 475 L C -0.704 176.294 176.870 0.213 0.000 0.996 475 L CA -0.297 54.692 54.840 0.248 0.000 0.831 475 L CB 1.212 43.471 42.059 0.334 0.000 1.232 475 L HN 0.548 nan 8.230 nan 0.000 0.413 476 N N 3.853 122.657 118.700 0.172 0.000 2.426 476 N HA 0.521 5.261 4.740 -0.000 0.000 0.257 476 N C -1.497 174.103 175.510 0.149 0.000 1.002 476 N CA -0.103 52.982 53.050 0.058 0.000 0.942 476 N CB 0.503 39.030 38.487 0.068 0.000 1.112 476 N HN 0.390 nan 8.380 nan 0.000 0.499 477 Y N -0.126 120.191 120.300 0.028 0.000 2.581 477 Y HA 0.560 5.109 4.550 -0.000 0.000 0.337 477 Y C -1.156 174.708 175.900 -0.060 0.000 1.108 477 Y CA -1.375 56.720 58.100 -0.009 0.000 1.033 477 Y CB 0.516 38.989 38.460 0.021 0.000 1.318 477 Y HN -0.008 nan 8.280 nan 0.000 0.459 478 V N 4.447 124.347 119.914 -0.023 0.000 2.368 478 V HA 0.342 4.462 4.120 -0.000 0.000 0.266 478 V C 0.259 176.235 176.094 -0.196 0.000 1.045 478 V CA -0.358 61.714 62.300 -0.381 0.000 0.899 478 V CB 0.244 31.677 31.823 -0.649 0.000 1.006 478 V HN 0.774 nan 8.190 nan 0.000 0.470 479 L N 2.911 124.068 121.223 -0.111 0.000 2.902 479 L HA 0.742 5.081 4.340 -0.000 0.000 0.229 479 L C 0.377 177.240 176.870 -0.011 0.000 1.324 479 L CA -0.458 54.390 54.840 0.014 0.000 1.230 479 L CB 1.366 43.474 42.059 0.081 0.000 2.134 479 L HN 0.636 nan 8.230 nan 0.000 0.567 480 S N -0.786 114.943 115.700 0.048 0.000 2.562 480 S HA 0.485 4.955 4.470 -0.000 0.000 0.274 480 S C -2.724 171.921 174.600 0.074 0.000 1.160 480 S CA -0.986 57.252 58.200 0.064 0.000 0.933 480 S CB 1.760 64.989 63.200 0.049 0.000 1.100 480 S HN 0.141 nan 8.310 nan 0.000 0.468 481 P HA 0.464 nan 4.420 nan 0.000 0.270 481 P C -1.219 176.053 177.300 -0.046 0.000 1.227 481 P CA -0.067 63.003 63.100 -0.050 0.000 0.788 481 P CB 0.214 31.818 31.700 -0.161 0.000 0.926 482 F N -0.008 119.744 119.950 -0.330 0.000 2.703 482 F HA 0.403 4.930 4.527 -0.000 0.000 0.308 482 F C -1.747 173.768 175.800 -0.474 0.000 1.126 482 F CA -0.756 56.974 58.000 -0.449 0.000 0.959 482 F CB 1.085 39.816 39.000 -0.448 0.000 1.297 482 F HN 0.140 nan 8.300 nan 0.000 0.441 483 Y N 4.349 124.121 120.300 -0.881 0.000 2.434 483 Y HA 0.438 4.988 4.550 -0.000 0.000 0.341 483 Y C -0.908 174.673 175.900 -0.532 0.000 0.965 483 Y CA -0.862 56.927 58.100 -0.517 0.000 1.205 483 Y CB 0.279 38.429 38.460 -0.517 0.000 1.121 483 Y HN 0.370 nan 8.280 nan 0.000 0.507 484 Y N 1.300 121.675 120.300 0.126 0.000 2.453 484 Y HA 0.375 4.925 4.550 -0.000 0.000 0.326 484 Y C -0.179 175.748 175.900 0.045 0.000 1.186 484 Y CA -0.923 57.244 58.100 0.112 0.000 1.200 484 Y CB 0.814 39.381 38.460 0.178 0.000 1.247 484 Y HN 0.396 nan 8.280 nan 0.000 0.482 485 Y N 0.715 121.176 120.300 0.268 0.000 2.295 485 Y HA 0.340 4.890 4.550 -0.000 0.000 0.331 485 Y C -0.015 175.942 175.900 0.095 0.000 1.311 485 Y CA -1.120 57.050 58.100 0.117 0.000 1.430 485 Y CB 0.586 39.088 38.460 0.069 0.000 1.339 485 Y HN 0.437 nan 8.280 nan 0.000 0.552 486 Q N 0.682 120.595 119.800 0.188 0.000 2.456 486 Q HA 0.439 4.779 4.340 -0.000 0.000 0.283 486 Q C -1.297 174.658 176.000 -0.076 0.000 1.084 486 Q CA -1.178 54.647 55.803 0.037 0.000 0.801 486 Q CB 2.664 31.396 28.738 -0.010 0.000 1.434 486 Q HN 0.346 nan 8.270 nan 0.000 0.419 487 I N 2.044 122.539 120.570 -0.126 0.000 2.648 487 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 487 I C 0.692 176.576 176.117 -0.388 0.000 1.153 487 I CA 0.216 61.388 61.300 -0.212 0.000 1.426 487 I CB 0.039 37.931 38.000 -0.180 0.000 1.381 487 I HN 0.519 nan 8.210 nan 0.000 0.571 488 E N 8.595 128.460 120.200 -0.558 0.000 2.558 488 E HA -0.040 4.310 4.350 -0.000 0.000 0.255 488 E C -1.348 174.567 176.600 -1.142 0.000 0.968 488 E CA -1.182 54.578 56.400 -1.066 0.000 0.939 488 E CB 0.286 29.068 29.700 -1.529 0.000 0.921 488 E HN 0.379 nan 8.360 nan 0.000 0.477 489 P HA -0.201 nan 4.420 nan 0.000 0.216 489 P C 1.268 177.999 177.300 -0.948 0.000 1.153 489 P CA 1.647 64.088 63.100 -1.099 0.000 0.858 489 P CB -0.283 30.439 31.700 -1.630 0.000 0.789 490 W N 1.241 122.058 121.300 -0.806 0.000 2.424 490 W HA 0.020 4.680 4.660 -0.000 0.000 0.264 490 W C 1.550 178.086 176.519 0.028 0.000 1.229 490 W CA 0.645 57.878 57.345 -0.188 0.000 1.208 490 W CB -1.557 27.980 29.460 0.128 0.000 1.127 490 W HN -0.049 nan 8.180 nan 0.000 0.588 491 K N 0.212 120.454 120.400 -0.263 0.000 2.400 491 K HA 0.074 4.394 4.320 -0.000 0.000 0.194 491 K C 1.596 178.162 176.600 -0.057 0.000 1.033 491 K CA 1.448 57.677 56.287 -0.098 0.000 1.021 491 K CB 0.015 32.384 32.500 -0.219 0.000 0.808 491 K HN 0.342 nan 8.250 nan 0.000 0.505 492 T N -3.686 110.809 114.554 -0.099 0.000 2.986 492 T HA 0.040 4.390 4.350 -0.000 0.000 0.264 492 T C 0.266 174.954 174.700 -0.019 0.000 0.964 492 T CA -0.403 61.661 62.100 -0.061 0.000 0.895 492 T CB -0.240 68.560 68.868 -0.113 0.000 1.163 492 T HN 0.092 nan 8.240 nan 0.000 0.517 493 H N 1.490 120.505 119.070 -0.092 0.000 2.848 493 H HA 0.435 4.990 4.556 -0.000 0.000 0.341 493 H C -0.338 174.940 175.328 -0.084 0.000 1.060 493 H CA -0.251 55.731 56.048 -0.110 0.000 1.444 493 H CB 0.215 29.908 29.762 -0.115 0.000 1.446 493 H HN 0.290 nan 8.280 nan 0.000 0.583 494 I N 6.077 126.239 120.570 -0.680 0.000 2.307 494 I HA 0.032 4.202 4.170 -0.000 0.000 0.287 494 I C -0.443 175.379 176.117 -0.491 0.000 1.054 494 I CA -0.446 60.632 61.300 -0.369 0.000 1.218 494 I CB 0.330 38.178 38.000 -0.253 0.000 1.398 494 I HN 0.570 nan 8.210 nan 0.000 0.475 495 W N 6.451 127.726 121.300 -0.041 0.000 2.655 495 W HA 0.095 4.755 4.660 -0.000 0.000 0.333 495 W C 1.466 178.004 176.519 0.032 0.000 1.382 495 W CA -0.094 57.319 57.345 0.113 0.000 1.398 495 W CB 0.212 29.781 29.460 0.181 0.000 1.481 495 W HN 0.564 nan 8.180 nan 0.000 0.526 496 Q N 2.745 122.663 119.800 0.197 0.000 2.084 496 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 496 Q C 1.147 177.241 176.000 0.156 0.000 0.978 496 Q CA 1.573 57.446 55.803 0.117 0.000 0.844 496 Q CB -0.130 28.645 28.738 0.062 0.000 0.898 496 Q HN 0.685 nan 8.270 nan 0.000 0.426 497 N N 0.000 118.843 118.700 0.238 0.000 1.763 497 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 497 N CA 0.000 53.151 53.050 0.169 0.000 0.885 497 N CB 0.000 38.544 38.487 0.095 0.000 1.341 497 N HN 0.000 nan 8.380 nan 0.000 0.667